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 1mr9_1_A DATA FIRST_RESID 2 DATA SEQUENCE GPNPXKXYPI EGNKSVQFIK PILEKLENVE VGEYSYYDSK NGETFDKQIL DATA SEQUENCE YHYPILNDKL KIGKFCSIGP GVTIIXNGAN HRXDGSTYPF NLFGNGWEKH DATA SEQUENCE XPKLDQLPIK GDTIIGNDVW IGKDVVIXPG VKIGDGAIVA ANSVVVKDIA DATA SEQUENCE PYXLAGGNPA NEIKQRFDQD TINQLLDIKW WNWPIDIINE NIDKILDNSI DATA SEQUENCE IR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 175.025 174.900 0.208 0.000 0.946 2 G CA 0.000 45.201 45.100 0.168 0.000 0.502 3 P HA 0.430 nan 4.420 nan 0.000 0.277 3 P C -1.195 176.321 177.300 0.358 0.000 1.271 3 P CA -0.593 62.696 63.100 0.316 0.000 0.795 3 P CB 0.823 32.773 31.700 0.416 0.000 1.101 4 N N 0.695 119.578 118.700 0.305 0.000 2.437 4 N HA 0.296 5.034 4.740 -0.002 0.000 0.259 4 N C -2.403 173.293 175.510 0.309 0.000 0.983 4 N CA -2.163 51.023 53.050 0.225 0.000 0.937 4 N CB 0.367 38.937 38.487 0.139 0.000 1.122 4 N HN 0.124 nan 8.380 nan 0.000 0.499 10 P HA -0.073 nan 4.420 nan 0.000 0.223 10 P C 0.177 177.408 177.300 -0.116 0.000 1.144 10 P CA 1.355 64.311 63.100 -0.241 0.000 0.783 10 P CB 0.757 31.971 31.700 -0.810 0.000 0.771 11 I N 0.229 120.750 120.570 -0.080 0.000 2.359 11 I HA 0.241 4.409 4.170 -0.002 0.000 0.284 11 I C 0.764 176.870 176.117 -0.018 0.000 1.018 11 I CA -0.887 60.384 61.300 -0.048 0.000 1.173 11 I CB 1.081 39.043 38.000 -0.064 0.000 1.326 11 I HN -0.192 nan 8.210 nan 0.000 0.462 12 E N 4.469 124.664 120.200 -0.008 0.000 2.480 12 E HA 0.353 4.702 4.350 -0.002 0.000 0.258 12 E C 1.255 177.840 176.600 -0.025 0.000 0.984 12 E CA 0.368 56.765 56.400 -0.005 0.000 0.930 12 E CB 0.156 29.857 29.700 0.002 0.000 0.936 12 E HN 1.117 nan 8.360 nan 0.000 0.466 13 G N 1.800 110.574 108.800 -0.044 0.000 2.157 13 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.248 13 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.248 13 G C 0.303 175.154 174.900 -0.082 0.000 0.979 13 G CA 0.377 45.441 45.100 -0.061 0.000 0.650 13 G HN 1.162 nan 8.290 nan 0.000 0.529 14 N N 0.031 118.676 118.700 -0.092 0.000 2.483 14 N HA 0.433 5.172 4.740 -0.002 0.000 0.267 14 N C 0.710 176.110 175.510 -0.183 0.000 0.998 14 N CA -0.821 52.170 53.050 -0.099 0.000 0.918 14 N CB 0.885 39.344 38.487 -0.046 0.000 1.215 14 N HN 0.001 nan 8.380 nan 0.000 0.500 15 K N 1.776 122.004 120.400 -0.288 0.000 2.446 15 K HA 0.234 4.552 4.320 -0.002 0.000 0.203 15 K C 0.379 176.932 176.600 -0.078 0.000 1.027 15 K CA -0.005 55.924 56.287 -0.596 0.000 1.166 15 K CB 0.370 32.483 32.500 -0.644 0.000 0.869 15 K HN 0.428 nan 8.250 nan 0.000 0.504 16 S N -0.117 115.608 115.700 0.042 0.000 2.517 16 S HA 0.070 4.538 4.470 -0.002 0.000 0.228 16 S C 0.914 175.631 174.600 0.194 0.000 1.060 16 S CA -0.257 58.017 58.200 0.123 0.000 0.937 16 S CB 0.324 63.559 63.200 0.058 0.000 0.840 16 S HN -0.032 nan 8.310 nan 0.000 0.546 17 V N 2.789 122.797 119.914 0.157 0.000 2.673 17 V HA 0.175 4.293 4.120 -0.002 0.000 0.303 17 V C -0.240 176.001 176.094 0.244 0.000 1.046 17 V CA 0.628 63.043 62.300 0.191 0.000 1.126 17 V CB 0.637 32.496 31.823 0.060 0.000 0.934 17 V HN 0.416 nan 8.190 nan 0.000 0.487 18 Q N 3.514 123.482 119.800 0.280 0.000 2.263 18 Q HA 0.430 4.768 4.340 -0.002 0.000 0.266 18 Q C -1.156 175.020 176.000 0.293 0.000 1.002 18 Q CA -0.317 55.621 55.803 0.224 0.000 0.790 18 Q CB 2.362 31.263 28.738 0.272 0.000 1.272 18 Q HN 0.693 nan 8.270 nan 0.000 0.435 19 F N 3.550 123.557 119.950 0.095 0.000 2.472 19 F HA 0.145 4.671 4.527 -0.003 0.000 0.364 19 F C 1.400 177.204 175.800 0.007 0.000 1.090 19 F CA -0.314 57.722 58.000 0.060 0.000 1.188 19 F CB 0.744 39.747 39.000 0.005 0.000 1.105 19 F HN 0.579 nan 8.300 nan 0.000 0.536 20 I N 2.990 123.676 120.570 0.194 0.000 2.500 20 I HA -0.198 3.970 4.170 -0.002 0.000 0.252 20 I C 2.347 178.496 176.117 0.053 0.000 1.142 20 I CA 0.826 62.185 61.300 0.098 0.000 1.451 20 I CB -0.287 37.731 38.000 0.029 0.000 1.093 20 I HN 0.660 nan 8.210 nan 0.000 0.430 21 K N 1.419 121.812 120.400 -0.012 0.000 1.985 21 K HA -0.137 4.182 4.320 -0.002 0.000 0.210 21 K C -0.495 176.083 176.600 -0.036 0.000 1.047 21 K CA 1.610 57.864 56.287 -0.055 0.000 0.932 21 K CB -0.954 31.460 32.500 -0.143 0.000 0.716 21 K HN 0.196 nan 8.250 nan 0.000 0.439 22 P HA -0.144 nan 4.420 nan 0.000 0.222 22 P C 1.390 178.673 177.300 -0.028 0.000 1.147 22 P CA 1.282 64.364 63.100 -0.028 0.000 0.790 22 P CB -0.066 31.626 31.700 -0.013 0.000 0.780 23 I N -0.405 120.154 120.570 -0.017 0.000 2.235 23 I HA -0.119 4.050 4.170 -0.002 0.000 0.241 23 I C 2.180 178.286 176.117 -0.018 0.000 1.085 23 I CA 1.130 62.415 61.300 -0.025 0.000 1.378 23 I CB -0.505 37.491 38.000 -0.007 0.000 1.076 23 I HN -0.160 nan 8.210 nan 0.000 0.415 24 L N 0.611 121.834 121.223 -0.000 0.000 2.627 24 L HA -0.017 4.322 4.340 -0.002 0.000 0.233 24 L C 2.060 178.915 176.870 -0.026 0.000 1.144 24 L CA 0.188 55.019 54.840 -0.014 0.000 0.892 24 L CB -0.697 41.368 42.059 0.010 0.000 1.039 24 L HN 0.232 nan 8.230 nan 0.000 0.442 25 E N 2.383 122.567 120.200 -0.027 0.000 2.219 25 E HA -0.243 4.105 4.350 -0.002 0.000 0.198 25 E C 2.091 178.670 176.600 -0.034 0.000 0.998 25 E CA 2.267 58.648 56.400 -0.032 0.000 0.818 25 E CB 0.102 29.782 29.700 -0.033 0.000 0.741 25 E HN 0.427 nan 8.360 nan 0.000 0.477 26 K N -0.147 120.231 120.400 -0.036 0.000 2.391 26 K HA 0.296 4.614 4.320 -0.002 0.000 0.197 26 K C 0.964 177.534 176.600 -0.050 0.000 1.087 26 K CA 0.229 56.493 56.287 -0.039 0.000 1.012 26 K CB -0.442 32.037 32.500 -0.034 0.000 0.925 26 K HN 0.159 nan 8.250 nan 0.000 0.547 27 L N 2.722 123.911 121.223 -0.058 0.000 2.653 27 L HA -0.038 4.300 4.340 -0.002 0.000 0.288 27 L C 0.467 177.281 176.870 -0.094 0.000 1.243 27 L CA 0.282 55.072 54.840 -0.083 0.000 0.906 27 L CB 0.495 42.502 42.059 -0.087 0.000 1.154 27 L HN 0.543 nan 8.230 nan 0.000 0.498 28 E N 3.629 123.755 120.200 -0.123 0.000 2.383 28 E HA -0.035 4.314 4.350 -0.002 0.000 0.264 28 E C 0.499 176.998 176.600 -0.168 0.000 1.050 28 E CA -0.249 56.077 56.400 -0.123 0.000 0.896 28 E CB 0.413 30.042 29.700 -0.119 0.000 0.982 28 E HN 0.539 nan 8.360 nan 0.000 0.424 29 N N 0.337 118.979 118.700 -0.096 0.000 2.708 29 N HA -0.177 4.561 4.740 -0.002 0.000 0.251 29 N C -1.422 174.088 175.510 0.001 0.000 1.123 29 N CA 0.644 53.665 53.050 -0.049 0.000 0.739 29 N CB -0.811 37.645 38.487 -0.052 0.000 1.113 29 N HN 0.106 nan 8.380 nan 0.000 0.561 30 V N 0.674 120.576 119.914 -0.021 0.000 2.380 30 V HA 0.236 4.354 4.120 -0.002 0.000 0.286 30 V C 0.259 176.357 176.094 0.006 0.000 1.015 30 V CA -0.668 61.646 62.300 0.023 0.000 0.834 30 V CB 2.051 33.879 31.823 0.008 0.000 1.009 30 V HN 0.065 nan 8.190 nan 0.000 0.428 31 E N 3.446 123.653 120.200 0.012 0.000 2.197 31 E HA 0.681 5.030 4.350 -0.002 0.000 0.281 31 E C -1.459 175.136 176.600 -0.009 0.000 0.995 31 E CA -0.343 56.053 56.400 -0.007 0.000 0.808 31 E CB 1.937 31.631 29.700 -0.011 0.000 1.093 31 E HN 0.467 nan 8.360 nan 0.000 0.394 32 V N 2.986 122.885 119.914 -0.026 0.000 2.760 32 V HA 0.477 4.596 4.120 -0.002 0.000 0.309 32 V C 0.434 176.478 176.094 -0.083 0.000 1.077 32 V CA -0.813 61.465 62.300 -0.037 0.000 0.910 32 V CB 1.947 33.762 31.823 -0.013 0.000 1.008 32 V HN 0.807 nan 8.190 nan 0.000 0.424 33 G N 2.392 111.127 108.800 -0.109 0.000 2.504 33 G HA2 0.523 4.482 3.960 -0.002 0.000 0.288 33 G HA3 0.523 4.482 3.960 -0.002 0.000 0.288 33 G C -0.187 174.566 174.900 -0.245 0.000 1.182 33 G CA -0.421 44.584 45.100 -0.159 0.000 0.894 33 G HN 0.724 nan 8.290 nan 0.000 0.521 34 E N -0.238 119.760 120.200 -0.337 0.000 2.390 34 E HA 0.112 4.460 4.350 -0.002 0.000 0.261 34 E C -0.326 175.880 176.600 -0.657 0.000 1.076 34 E CA -0.347 55.703 56.400 -0.583 0.000 0.905 34 E CB 0.924 30.182 29.700 -0.736 0.000 0.984 34 E HN 0.721 nan 8.360 nan 0.000 0.427 35 Y N -1.205 118.572 120.300 -0.871 0.000 3.717 35 Y HA -0.300 4.248 4.550 -0.002 0.000 0.389 35 Y C 0.739 176.424 175.900 -0.359 0.000 1.263 35 Y CA 1.067 58.611 58.100 -0.927 0.000 2.057 35 Y CB -1.389 36.540 38.460 -0.885 0.000 0.874 35 Y HN 0.428 nan 8.280 nan 0.000 0.450 36 S N 1.437 117.067 115.700 -0.115 0.000 2.552 36 S HA 0.300 4.769 4.470 -0.002 0.000 0.289 36 S C -0.516 174.231 174.600 0.245 0.000 1.304 36 S CA 0.466 58.722 58.200 0.092 0.000 1.063 36 S CB 0.339 63.519 63.200 -0.034 0.000 0.848 36 S HN 0.366 nan 8.310 nan 0.000 0.499 37 Y N 0.706 121.086 120.300 0.133 0.000 2.615 37 Y HA 0.718 5.267 4.550 -0.002 0.000 0.341 37 Y C -1.472 174.481 175.900 0.089 0.000 1.089 37 Y CA -1.657 56.569 58.100 0.209 0.000 1.049 37 Y CB 1.059 39.712 38.460 0.321 0.000 1.296 37 Y HN 0.568 nan 8.280 nan 0.000 0.470 38 Y N 1.886 122.056 120.300 -0.217 0.000 2.425 38 Y HA 0.502 5.051 4.550 -0.002 0.000 0.344 38 Y C -1.592 174.271 175.900 -0.063 0.000 0.969 38 Y CA -0.991 56.896 58.100 -0.355 0.000 1.052 38 Y CB 1.872 40.119 38.460 -0.356 0.000 1.215 38 Y HN 0.859 nan 8.280 nan 0.000 0.451 39 D N 3.290 123.244 120.400 -0.744 0.000 2.280 39 D HA 0.219 4.857 4.640 -0.002 0.000 0.236 39 D C -0.704 175.227 176.300 -0.614 0.000 1.082 39 D CA 0.026 53.797 54.000 -0.381 0.000 0.834 39 D CB 1.348 42.041 40.800 -0.178 0.000 1.100 39 D HN 0.508 nan 8.370 nan 0.000 0.486 40 S N 3.662 119.309 115.700 -0.088 0.000 2.564 40 S HA 0.146 4.615 4.470 -0.002 0.000 0.278 40 S C 1.041 175.685 174.600 0.073 0.000 1.333 40 S CA -0.299 58.009 58.200 0.179 0.000 1.048 40 S CB 1.105 64.469 63.200 0.275 0.000 0.900 40 S HN 0.473 nan 8.310 nan 0.000 0.505 41 K N 2.022 122.511 120.400 0.149 0.000 2.027 41 K HA 0.053 4.371 4.320 -0.002 0.000 0.215 41 K C 0.830 177.479 176.600 0.082 0.000 1.027 41 K CA 0.625 56.968 56.287 0.093 0.000 0.967 41 K CB -0.315 32.255 32.500 0.117 0.000 0.867 41 K HN 0.711 nan 8.250 nan 0.000 0.449 42 N N -0.439 118.314 118.700 0.088 0.000 2.380 42 N HA 0.084 4.822 4.740 -0.002 0.000 0.255 42 N C -0.159 175.393 175.510 0.070 0.000 1.158 42 N CA 0.656 53.744 53.050 0.064 0.000 0.878 42 N CB 0.707 39.224 38.487 0.050 0.000 1.138 42 N HN 0.616 nan 8.380 nan 0.000 0.509 43 G N -0.137 108.721 108.800 0.097 0.000 2.184 43 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.206 43 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.206 43 G C -0.143 174.832 174.900 0.125 0.000 0.995 43 G CA -0.220 44.939 45.100 0.098 0.000 0.651 43 G HN 0.471 nan 8.290 nan 0.000 0.511 44 E N 1.054 121.338 120.200 0.141 0.000 2.425 44 E HA 0.426 4.775 4.350 -0.002 0.000 0.258 44 E C 0.656 177.346 176.600 0.150 0.000 1.151 44 E CA 0.766 57.238 56.400 0.120 0.000 0.958 44 E CB 0.369 30.131 29.700 0.104 0.000 0.968 44 E HN 0.462 nan 8.360 nan 0.000 0.451 45 T N -1.686 112.909 114.554 0.068 0.000 2.912 45 T HA 0.237 4.586 4.350 -0.002 0.000 0.288 45 T C 0.303 174.943 174.700 -0.099 0.000 1.030 45 T CA -0.837 61.287 62.100 0.040 0.000 1.020 45 T CB 0.871 69.772 68.868 0.056 0.000 1.056 45 T HN 0.409 nan 8.240 nan 0.000 0.480 46 F N 2.256 121.986 119.950 -0.367 0.000 2.234 46 F HA -0.063 4.463 4.527 -0.002 0.000 0.299 46 F C 2.181 177.808 175.800 -0.288 0.000 1.087 46 F CA 1.699 59.361 58.000 -0.564 0.000 1.340 46 F CB -0.493 38.172 39.000 -0.557 0.000 1.031 46 F HN 0.813 nan 8.300 nan 0.000 0.500 47 D N 0.516 120.764 120.400 -0.252 0.000 2.170 47 D HA -0.301 4.337 4.640 -0.002 0.000 0.193 47 D C 1.349 177.465 176.300 -0.307 0.000 1.004 47 D CA 1.733 55.570 54.000 -0.271 0.000 0.860 47 D CB -0.932 39.789 40.800 -0.132 0.000 0.931 47 D HN 0.385 nan 8.370 nan 0.000 0.448 48 K N -0.058 120.195 120.400 -0.244 0.000 2.555 48 K HA -0.005 4.313 4.320 -0.002 0.000 0.193 48 K C 1.263 177.718 176.600 -0.242 0.000 1.032 48 K CA 0.358 56.529 56.287 -0.193 0.000 1.004 48 K CB 0.164 32.597 32.500 -0.112 0.000 0.804 48 K HN 0.249 nan 8.250 nan 0.000 0.496 49 Q N 0.158 119.715 119.800 -0.406 0.000 2.219 49 Q HA 0.229 4.568 4.340 -0.002 0.000 0.209 49 Q C 0.080 175.816 176.000 -0.439 0.000 0.854 49 Q CA 0.145 55.710 55.803 -0.397 0.000 0.960 49 Q CB 0.574 29.052 28.738 -0.434 0.000 1.116 49 Q HN 0.271 nan 8.270 nan 0.000 0.500 50 I N 1.936 122.251 120.570 -0.426 0.000 2.328 50 I HA 0.253 4.422 4.170 -0.002 0.000 0.287 50 I C -0.587 175.411 176.117 -0.199 0.000 1.012 50 I CA -0.253 60.872 61.300 -0.292 0.000 1.195 50 I CB 0.935 38.788 38.000 -0.246 0.000 1.350 50 I HN -0.157 nan 8.210 nan 0.000 0.464 51 L N 6.775 127.879 121.223 -0.199 0.000 2.346 51 L HA 0.464 4.803 4.340 -0.002 0.000 0.274 51 L C -0.726 176.008 176.870 -0.227 0.000 1.007 51 L CA -1.021 53.634 54.840 -0.308 0.000 0.818 51 L CB 1.036 42.858 42.059 -0.395 0.000 1.284 51 L HN 0.551 nan 8.230 nan 0.000 0.424 52 Y N 0.668 120.883 120.300 -0.142 0.000 3.078 52 Y HA -0.285 4.264 4.550 -0.002 0.000 0.202 52 Y C 0.330 175.819 175.900 -0.685 0.000 1.322 52 Y CA 0.308 58.127 58.100 -0.468 0.000 1.118 52 Y CB -1.976 36.232 38.460 -0.420 0.000 1.343 52 Y HN 0.598 nan 8.280 nan 0.000 0.499 53 H N 0.686 119.569 119.070 -0.311 0.000 2.680 53 H HA 0.347 4.901 4.556 -0.002 0.000 0.260 53 H C -0.799 174.558 175.328 0.048 0.000 1.328 53 H CA -0.990 54.952 56.048 -0.177 0.000 1.269 53 H CB 0.285 29.991 29.762 -0.095 0.000 1.446 53 H HN 0.156 nan 8.280 nan 0.000 0.527 54 Y N 4.782 125.204 120.300 0.203 0.000 2.404 54 Y HA 0.200 4.749 4.550 -0.002 0.000 0.344 54 Y C -1.710 174.220 175.900 0.050 0.000 0.970 54 Y CA -3.589 54.558 58.100 0.080 0.000 1.180 54 Y CB 0.827 39.325 38.460 0.063 0.000 1.138 54 Y HN 0.630 nan 8.280 nan 0.000 0.510 55 P HA -0.218 nan 4.420 nan 0.000 0.219 55 P C 1.651 178.990 177.300 0.064 0.000 1.144 55 P CA 1.378 64.505 63.100 0.044 0.000 0.806 55 P CB 0.297 31.994 31.700 -0.006 0.000 0.771 56 I N -1.875 118.750 120.570 0.092 0.000 2.876 56 I HA -0.071 4.098 4.170 -0.002 0.000 0.264 56 I C 1.613 177.777 176.117 0.077 0.000 1.204 56 I CA 0.893 62.232 61.300 0.064 0.000 1.485 56 I CB -0.031 37.996 38.000 0.045 0.000 1.103 56 I HN -0.170 nan 8.210 nan 0.000 0.446 57 L N 0.155 121.447 121.223 0.116 0.000 2.567 57 L HA 0.107 4.446 4.340 -0.002 0.000 0.225 57 L C 1.119 178.030 176.870 0.068 0.000 1.119 57 L CA 0.312 55.209 54.840 0.094 0.000 0.871 57 L CB -0.394 41.733 42.059 0.112 0.000 1.036 57 L HN 0.373 nan 8.230 nan 0.000 0.459 58 N N 0.719 119.463 118.700 0.074 0.000 2.878 58 N HA -0.149 4.589 4.740 -0.002 0.000 0.247 58 N C -0.498 175.047 175.510 0.059 0.000 1.021 58 N CA 0.898 53.981 53.050 0.054 0.000 0.873 58 N CB -0.445 38.063 38.487 0.035 0.000 1.128 58 N HN 0.529 nan 8.380 nan 0.000 0.571 59 D N 0.892 121.340 120.400 0.081 0.000 2.225 59 D HA 0.457 5.096 4.640 -0.002 0.000 0.249 59 D C 0.168 176.554 176.300 0.143 0.000 1.052 59 D CA 0.213 54.249 54.000 0.060 0.000 0.909 59 D CB 1.406 42.201 40.800 -0.008 0.000 1.186 59 D HN 0.149 nan 8.370 nan 0.000 0.431 60 K N -0.115 120.334 120.400 0.083 0.000 2.316 60 K HA 0.685 5.004 4.320 -0.002 0.000 0.234 60 K C -1.157 175.475 176.600 0.054 0.000 1.054 60 K CA -1.141 55.217 56.287 0.119 0.000 0.879 60 K CB 1.499 34.035 32.500 0.061 0.000 1.252 60 K HN 0.316 nan 8.250 nan 0.000 0.471 61 L N 1.027 122.298 121.223 0.081 0.000 2.568 61 L HA 0.351 4.690 4.340 -0.002 0.000 0.262 61 L C -1.736 175.154 176.870 0.034 0.000 0.980 61 L CA -0.165 54.699 54.840 0.039 0.000 0.882 61 L CB 1.138 43.246 42.059 0.083 0.000 1.198 61 L HN 0.387 nan 8.230 nan 0.000 0.425 62 K N 5.701 126.104 120.400 0.004 0.000 2.213 62 K HA 0.607 4.925 4.320 -0.002 0.000 0.270 62 K C -1.012 175.577 176.600 -0.018 0.000 1.002 62 K CA -0.540 55.741 56.287 -0.009 0.000 0.868 62 K CB 2.005 34.492 32.500 -0.022 0.000 1.093 62 K HN 0.542 nan 8.250 nan 0.000 0.454 63 I N 2.128 122.686 120.570 -0.021 0.000 2.406 63 I HA 0.200 4.368 4.170 -0.002 0.000 0.290 63 I C 0.853 176.921 176.117 -0.082 0.000 0.999 63 I CA -0.435 60.842 61.300 -0.038 0.000 1.124 63 I CB 1.888 39.888 38.000 -0.000 0.000 1.289 63 I HN 0.715 nan 8.210 nan 0.000 0.441 64 G N 5.767 114.490 108.800 -0.128 0.000 2.486 64 G HA2 0.269 4.228 3.960 -0.002 0.000 0.272 64 G HA3 0.269 4.228 3.960 -0.002 0.000 0.272 64 G C -0.234 174.553 174.900 -0.187 0.000 1.426 64 G CA -0.423 44.564 45.100 -0.189 0.000 1.058 64 G HN 0.507 nan 8.290 nan 0.000 0.531 65 K N -1.588 118.669 120.400 -0.238 0.000 2.139 65 K HA 0.410 4.728 4.320 -0.002 0.000 0.243 65 K C -0.544 176.015 176.600 -0.068 0.000 0.983 65 K CA -0.743 55.426 56.287 -0.196 0.000 0.890 65 K CB 1.180 33.585 32.500 -0.159 0.000 1.090 65 K HN 0.236 nan 8.250 nan 0.000 0.445 66 F N -0.484 119.483 119.950 0.028 0.000 3.079 66 F HA -0.290 4.235 4.527 -0.002 0.000 0.274 66 F C 0.187 176.049 175.800 0.104 0.000 0.940 66 F CA -0.014 58.059 58.000 0.122 0.000 0.932 66 F CB -2.012 37.091 39.000 0.172 0.000 0.891 66 F HN 0.356 nan 8.300 nan 0.000 0.722 67 C N 0.373 119.765 119.300 0.155 0.000 2.459 67 C HA 0.606 5.065 4.460 -0.002 0.000 0.374 67 C C 0.904 175.998 174.990 0.174 0.000 1.241 67 C CA -0.417 58.668 59.018 0.111 0.000 2.352 67 C CB 1.259 28.994 27.740 -0.007 0.000 2.490 67 C HN 0.446 nan 8.230 nan 0.000 0.583 68 S N 3.056 118.843 115.700 0.144 0.000 2.498 68 S HA 0.569 5.037 4.470 -0.002 0.000 0.317 68 S C -0.639 173.911 174.600 -0.084 0.000 1.090 68 S CA -0.398 57.782 58.200 -0.034 0.000 1.089 68 S CB 0.468 63.797 63.200 0.214 0.000 0.997 68 S HN 0.450 nan 8.310 nan 0.000 0.470 69 I N 2.862 123.218 120.570 -0.357 0.000 2.354 69 I HA 0.455 4.623 4.170 -0.002 0.000 0.292 69 I C 0.978 176.921 176.117 -0.291 0.000 0.989 69 I CA -0.434 60.728 61.300 -0.229 0.000 1.188 69 I CB 0.830 38.655 38.000 -0.291 0.000 1.342 69 I HN 0.701 nan 8.210 nan 0.000 0.457 70 G N 6.887 115.601 108.800 -0.143 0.000 2.528 70 G HA2 0.554 4.513 3.960 -0.002 0.000 0.289 70 G HA3 0.554 4.513 3.960 -0.002 0.000 0.289 70 G C -2.651 172.112 174.900 -0.229 0.000 1.192 70 G CA -1.148 43.855 45.100 -0.161 0.000 0.921 70 G HN 0.394 nan 8.290 nan 0.000 0.512 71 P HA 0.123 nan 4.420 nan 0.000 0.264 71 P C 0.842 178.174 177.300 0.053 0.000 1.193 71 P CA 1.324 64.320 63.100 -0.173 0.000 0.763 71 P CB 0.958 32.599 31.700 -0.098 0.000 0.810 72 G N 1.560 110.500 108.800 0.233 0.000 2.159 72 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.256 72 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.256 72 G C 0.151 175.160 174.900 0.181 0.000 0.977 72 G CA -0.089 45.126 45.100 0.193 0.000 0.652 72 G HN 0.533 nan 8.290 nan 0.000 0.531 73 V N 1.216 121.283 119.914 0.255 0.000 2.901 73 V HA 0.470 4.589 4.120 -0.002 0.000 0.307 73 V C 0.859 177.077 176.094 0.207 0.000 1.084 73 V CA 1.269 63.697 62.300 0.214 0.000 1.184 73 V CB 1.294 33.267 31.823 0.250 0.000 0.941 73 V HN 0.541 nan 8.190 nan 0.000 0.493 74 T N 5.161 119.781 114.554 0.109 0.000 2.991 74 T HA 0.578 4.927 4.350 -0.002 0.000 0.303 74 T C -0.662 174.040 174.700 0.003 0.000 1.015 74 T CA -0.338 61.779 62.100 0.029 0.000 1.007 74 T CB 1.179 70.054 68.868 0.012 0.000 1.034 74 T HN 0.381 nan 8.240 nan 0.000 0.446 75 I N 4.287 124.824 120.570 -0.055 0.000 2.382 75 I HA 0.427 4.596 4.170 -0.002 0.000 0.285 75 I C -0.366 175.694 176.117 -0.096 0.000 1.007 75 I CA -0.892 60.370 61.300 -0.063 0.000 1.142 75 I CB 0.999 38.960 38.000 -0.065 0.000 1.289 75 I HN 0.429 nan 8.210 nan 0.000 0.453 79 G N 0.683 109.283 108.800 -0.332 0.000 2.708 79 G HA2 0.134 4.093 3.960 -0.002 0.000 0.210 79 G HA3 0.134 4.093 3.960 -0.002 0.000 0.210 79 G C 0.998 175.672 174.900 -0.376 0.000 1.141 79 G CA 1.065 45.855 45.100 -0.518 0.000 0.788 79 G HN 0.303 nan 8.290 nan 0.000 0.531 80 A N -0.015 122.538 122.820 -0.446 0.000 2.574 80 A HA 0.374 4.693 4.320 -0.002 0.000 0.283 80 A C 0.460 177.841 177.584 -0.338 0.000 1.270 80 A CA -0.516 51.058 52.037 -0.771 0.000 0.945 80 A CB 0.143 18.530 19.000 -1.021 0.000 1.127 80 A HN 0.200 nan 8.150 nan 0.000 0.522 81 N N 0.258 118.850 118.700 -0.180 0.000 2.405 81 N HA 0.282 5.021 4.740 -0.002 0.000 0.299 81 N C -0.716 174.802 175.510 0.014 0.000 1.075 81 N CA -0.305 52.712 53.050 -0.056 0.000 0.884 81 N CB 0.774 39.230 38.487 -0.051 0.000 1.194 81 N HN 0.440 nan 8.380 nan 0.000 0.491 82 H N 0.472 119.487 119.070 -0.092 0.000 2.490 82 H HA 0.215 4.769 4.556 -0.002 0.000 0.354 82 H C 0.456 175.763 175.328 -0.035 0.000 1.365 82 H CA -0.254 55.756 56.048 -0.062 0.000 1.413 82 H CB 1.806 31.532 29.762 -0.060 0.000 1.631 82 H HN 0.321 nan 8.280 nan 0.000 0.607 86 G N 0.789 109.607 108.800 0.029 0.000 3.418 86 G HA2 0.402 4.361 3.960 -0.002 0.000 0.179 86 G HA3 0.402 4.361 3.960 -0.002 0.000 0.179 86 G C -0.981 173.947 174.900 0.046 0.000 1.212 86 G CA 0.297 45.416 45.100 0.032 0.000 0.935 86 G HN 0.173 nan 8.290 nan 0.000 0.716 87 S N 0.283 116.025 115.700 0.070 0.000 2.549 87 S HA 0.336 4.804 4.470 -0.002 0.000 0.283 87 S C 1.700 176.367 174.600 0.112 0.000 1.320 87 S CA 0.740 58.994 58.200 0.091 0.000 1.058 87 S CB 0.881 64.164 63.200 0.139 0.000 0.882 87 S HN 0.963 nan 8.310 nan 0.000 0.498 88 T N 2.785 117.402 114.554 0.105 0.000 3.113 88 T HA 0.065 4.413 4.350 -0.002 0.000 0.256 88 T C 0.533 175.392 174.700 0.266 0.000 1.131 88 T CA -0.001 62.198 62.100 0.164 0.000 1.074 88 T CB -0.476 68.417 68.868 0.041 0.000 0.944 88 T HN 0.646 nan 8.240 nan 0.000 0.516 89 Y N 4.381 124.682 120.300 0.002 0.000 2.632 89 Y HA 0.259 4.808 4.550 -0.002 0.000 0.329 89 Y C -2.046 173.804 175.900 -0.082 0.000 1.174 89 Y CA -2.473 55.552 58.100 -0.124 0.000 1.469 89 Y CB 0.865 39.017 38.460 -0.512 0.000 1.242 89 Y HN 0.089 nan 8.280 nan 0.000 0.540 90 P HA 0.050 nan 4.420 nan 0.000 0.220 90 P C 0.394 177.646 177.300 -0.081 0.000 1.806 90 P CA 0.276 63.245 63.100 -0.218 0.000 0.976 90 P CB -0.697 30.825 31.700 -0.298 0.000 1.952 91 F N 1.806 121.780 119.950 0.040 0.000 2.167 91 F HA -0.304 4.221 4.527 -0.002 0.000 0.301 91 F C 2.185 178.169 175.800 0.306 0.000 1.066 91 F CA 1.787 59.830 58.000 0.072 0.000 1.285 91 F CB -0.632 38.170 39.000 -0.329 0.000 1.032 91 F HN 0.279 nan 8.300 nan 0.000 0.495 92 N N 0.445 119.364 118.700 0.365 0.000 2.461 92 N HA -0.098 4.640 4.740 -0.002 0.000 0.188 92 N C 1.610 177.244 175.510 0.207 0.000 1.134 92 N CA 0.523 53.755 53.050 0.303 0.000 0.878 92 N CB -0.439 38.151 38.487 0.172 0.000 0.972 92 N HN 0.367 nan 8.380 nan 0.000 0.456 93 L N -0.290 121.019 121.223 0.143 0.000 2.027 93 L HA -0.038 4.301 4.340 -0.002 0.000 0.206 93 L C 1.014 177.797 176.870 -0.144 0.000 1.074 93 L CA 1.405 56.127 54.840 -0.198 0.000 0.745 93 L CB -0.378 41.233 42.059 -0.747 0.000 0.898 93 L HN 0.047 nan 8.230 nan 0.000 0.433 94 F N -0.293 119.783 119.950 0.210 0.000 2.692 94 F HA 0.295 4.821 4.527 -0.002 0.000 0.303 94 F C 1.731 177.621 175.800 0.149 0.000 1.114 94 F CA 0.244 58.355 58.000 0.185 0.000 1.361 94 F CB -0.971 38.181 39.000 0.253 0.000 1.063 94 F HN 0.157 nan 8.300 nan 0.000 0.550 95 G N 1.156 110.143 108.800 0.311 0.000 2.652 95 G HA2 -0.422 3.536 3.960 -0.002 0.000 0.318 95 G HA3 -0.422 3.536 3.960 -0.002 0.000 0.318 95 G C 0.638 175.615 174.900 0.129 0.000 1.295 95 G CA 0.346 45.565 45.100 0.197 0.000 0.999 95 G HN 0.387 nan 8.290 nan 0.000 0.548 96 N N 0.628 119.346 118.700 0.029 0.000 2.727 96 N HA -0.141 4.598 4.740 -0.002 0.000 0.249 96 N C 1.431 176.878 175.510 -0.105 0.000 1.048 96 N CA 2.738 55.747 53.050 -0.069 0.000 0.714 96 N CB -1.446 36.947 38.487 -0.155 0.000 0.959 96 N HN 2.554 nan 8.380 nan 0.000 0.544 97 G N -2.444 106.362 108.800 0.010 0.000 2.132 97 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.234 97 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.234 97 G C 0.230 175.265 174.900 0.226 0.000 0.989 97 G CA 0.279 45.410 45.100 0.052 0.000 0.676 97 G HN 0.384 nan 8.290 nan 0.000 0.522 98 W N 0.745 122.116 121.300 0.118 0.000 3.239 98 W HA 0.476 5.134 4.660 -0.002 0.000 0.348 98 W C 1.454 178.052 176.519 0.131 0.000 1.183 98 W CA 0.199 57.672 57.345 0.215 0.000 1.819 98 W CB 0.205 29.874 29.460 0.348 0.000 1.091 98 W HN 0.413 nan 8.180 nan 0.000 0.629 99 E N 0.591 120.930 120.200 0.232 0.000 2.106 99 E HA -0.156 4.192 4.350 -0.002 0.000 0.192 99 E C 2.392 178.997 176.600 0.008 0.000 0.984 99 E CA 2.386 58.855 56.400 0.115 0.000 0.806 99 E CB -0.507 29.232 29.700 0.065 0.000 0.750 99 E HN 0.154 nan 8.360 nan 0.000 0.458 100 K N 1.727 122.053 120.400 -0.123 0.000 2.218 100 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 100 K C 0.973 177.399 176.600 -0.290 0.000 1.046 100 K CA 1.718 57.849 56.287 -0.260 0.000 0.933 100 K CB -1.020 31.240 32.500 -0.401 0.000 0.728 100 K HN 0.295 nan 8.250 nan 0.000 0.454 104 K N 1.637 122.049 120.400 0.021 0.000 2.355 104 K HA 0.286 4.604 4.320 -0.002 0.000 0.270 104 K C 1.264 177.874 176.600 0.016 0.000 1.003 104 K CA 0.000 56.297 56.287 0.016 0.000 0.957 104 K CB -0.089 32.419 32.500 0.014 0.000 0.939 104 K HN 0.566 nan 8.250 nan 0.000 0.482 105 L N 0.831 122.064 121.223 0.016 0.000 1.976 105 L HA -0.325 4.014 4.340 -0.002 0.000 0.223 105 L C 2.355 179.235 176.870 0.016 0.000 1.081 105 L CA 2.513 57.364 54.840 0.018 0.000 0.784 105 L CB -0.530 41.541 42.059 0.019 0.000 0.896 105 L HN 0.988 nan 8.230 nan 0.000 0.438 106 D N -1.329 119.079 120.400 0.013 0.000 2.354 106 D HA -0.224 4.414 4.640 -0.002 0.000 0.216 106 D C 1.904 178.211 176.300 0.011 0.000 0.970 106 D CA 0.791 54.797 54.000 0.011 0.000 0.905 106 D CB -0.297 40.508 40.800 0.009 0.000 0.903 106 D HN 0.442 nan 8.370 nan 0.000 0.508 107 Q N -0.449 119.359 119.800 0.013 0.000 2.311 107 Q HA 0.138 4.477 4.340 -0.002 0.000 0.203 107 Q C 0.582 176.591 176.000 0.014 0.000 0.954 107 Q CA 0.136 55.948 55.803 0.015 0.000 0.885 107 Q CB 0.269 29.018 28.738 0.019 0.000 0.963 107 Q HN 0.385 nan 8.270 nan 0.000 0.471 108 L N 1.299 122.530 121.223 0.012 0.000 2.468 108 L HA 0.239 4.578 4.340 -0.002 0.000 0.254 108 L C -2.050 174.822 176.870 0.004 0.000 1.171 108 L CA -2.106 52.739 54.840 0.009 0.000 0.809 108 L CB 0.138 42.203 42.059 0.010 0.000 1.155 108 L HN -0.033 nan 8.230 nan 0.000 0.473 109 P HA 0.257 nan 4.420 nan 0.000 0.279 109 P C -0.840 176.452 177.300 -0.014 0.000 1.239 109 P CA 0.027 63.122 63.100 -0.009 0.000 0.789 109 P CB 0.619 32.311 31.700 -0.015 0.000 0.933 110 I N 3.052 123.614 120.570 -0.014 0.000 2.698 110 I HA 0.178 4.346 4.170 -0.002 0.000 0.276 110 I C 0.861 176.966 176.117 -0.021 0.000 1.166 110 I CA -0.414 60.876 61.300 -0.016 0.000 1.101 110 I CB 1.020 39.016 38.000 -0.006 0.000 1.305 110 I HN 0.253 nan 8.210 nan 0.000 0.526 111 K N 2.968 123.349 120.400 -0.032 0.000 2.442 111 K HA 0.144 4.463 4.320 -0.002 0.000 0.198 111 K C 1.220 177.800 176.600 -0.033 0.000 1.042 111 K CA 0.564 56.831 56.287 -0.034 0.000 0.958 111 K CB 0.072 32.546 32.500 -0.043 0.000 0.766 111 K HN 0.805 nan 8.250 nan 0.000 0.474 112 G N 1.495 110.275 108.800 -0.033 0.000 2.632 112 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.224 112 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.224 112 G C -1.016 173.861 174.900 -0.039 0.000 1.341 112 G CA -0.468 44.616 45.100 -0.027 0.000 0.880 112 G HN 0.175 nan 8.290 nan 0.000 0.566 113 D N 0.179 120.562 120.400 -0.029 0.000 2.364 113 D HA 0.493 5.132 4.640 -0.002 0.000 0.236 113 D C 0.656 176.927 176.300 -0.049 0.000 1.221 113 D CA 0.934 54.914 54.000 -0.033 0.000 0.891 113 D CB 0.502 41.291 40.800 -0.019 0.000 1.190 113 D HN 0.468 nan 8.370 nan 0.000 0.449 114 T N 1.151 115.671 114.554 -0.057 0.000 2.809 114 T HA 0.551 4.899 4.350 -0.002 0.000 0.284 114 T C -0.003 174.672 174.700 -0.041 0.000 0.992 114 T CA -0.448 61.617 62.100 -0.058 0.000 0.957 114 T CB 0.455 69.272 68.868 -0.085 0.000 0.942 114 T HN 0.133 nan 8.240 nan 0.000 0.439 115 I N 4.539 125.085 120.570 -0.040 0.000 2.439 115 I HA 0.471 4.639 4.170 -0.002 0.000 0.283 115 I C -0.628 175.458 176.117 -0.052 0.000 1.023 115 I CA -0.621 60.654 61.300 -0.041 0.000 1.100 115 I CB 1.370 39.347 38.000 -0.039 0.000 1.238 115 I HN 0.469 nan 8.210 nan 0.000 0.445 116 I N 4.892 125.428 120.570 -0.056 0.000 2.460 116 I HA 0.521 4.690 4.170 -0.002 0.000 0.298 116 I C 0.909 176.955 176.117 -0.119 0.000 0.989 116 I CA -0.272 60.982 61.300 -0.076 0.000 1.173 116 I CB 1.873 39.842 38.000 -0.051 0.000 1.338 116 I HN 0.572 nan 8.210 nan 0.000 0.456 117 G N 3.703 112.402 108.800 -0.168 0.000 2.543 117 G HA2 0.296 4.255 3.960 -0.002 0.000 0.267 117 G HA3 0.296 4.255 3.960 -0.002 0.000 0.267 117 G C -0.596 174.078 174.900 -0.376 0.000 1.406 117 G CA -0.673 44.268 45.100 -0.264 0.000 1.048 117 G HN 0.677 nan 8.290 nan 0.000 0.548 118 N N -0.097 118.204 118.700 -0.665 0.000 2.524 118 N HA 0.374 5.113 4.740 -0.002 0.000 0.283 118 N C -0.596 174.411 175.510 -0.838 0.000 1.142 118 N CA -0.142 52.363 53.050 -0.909 0.000 0.984 118 N CB 1.169 38.534 38.487 -1.869 0.000 1.155 118 N HN 0.539 nan 8.380 nan 0.000 0.467 119 D N 0.247 120.400 120.400 -0.412 0.000 2.746 119 D HA -0.162 4.477 4.640 -0.002 0.000 0.241 119 D C -1.611 174.616 176.300 -0.122 0.000 1.140 119 D CA 0.492 54.420 54.000 -0.119 0.000 0.707 119 D CB -0.669 40.104 40.800 -0.046 0.000 1.034 119 D HN 0.154 nan 8.370 nan 0.000 0.423 120 V N 1.732 121.608 119.914 -0.064 0.000 2.588 120 V HA 0.562 4.681 4.120 -0.002 0.000 0.304 120 V C -0.408 175.767 176.094 0.135 0.000 1.042 120 V CA -0.825 61.464 62.300 -0.019 0.000 0.877 120 V CB 1.853 33.614 31.823 -0.102 0.000 0.996 120 V HN 0.353 nan 8.190 nan 0.000 0.425 121 W N 7.707 128.980 121.300 -0.044 0.000 2.296 121 W HA 0.633 5.292 4.660 -0.002 0.000 0.316 121 W C -1.103 175.392 176.519 -0.041 0.000 1.022 121 W CA -1.381 55.951 57.345 -0.023 0.000 1.324 121 W CB 0.752 30.222 29.460 0.017 0.000 1.227 121 W HN 0.303 nan 8.180 nan 0.000 0.409 122 I N 6.287 126.814 120.570 -0.072 0.000 2.353 122 I HA 0.334 4.502 4.170 -0.002 0.000 0.293 122 I C 1.315 177.238 176.117 -0.323 0.000 0.992 122 I CA -0.453 60.720 61.300 -0.212 0.000 1.268 122 I CB 0.446 38.396 38.000 -0.084 0.000 1.387 122 I HN 0.571 nan 8.210 nan 0.000 0.478 123 G N 5.523 114.084 108.800 -0.398 0.000 2.684 123 G HA2 0.060 4.019 3.960 -0.002 0.000 0.255 123 G HA3 0.060 4.019 3.960 -0.002 0.000 0.255 123 G C 0.063 174.868 174.900 -0.159 0.000 1.219 123 G CA -0.541 44.337 45.100 -0.370 0.000 0.901 123 G HN 0.751 nan 8.290 nan 0.000 0.548 124 K N 0.079 120.419 120.400 -0.100 0.000 2.322 124 K HA 0.121 4.440 4.320 -0.002 0.000 0.283 124 K C -0.520 176.063 176.600 -0.029 0.000 1.042 124 K CA 0.231 56.494 56.287 -0.040 0.000 0.958 124 K CB 0.430 32.920 32.500 -0.016 0.000 0.984 124 K HN 0.487 nan 8.250 nan 0.000 0.473 125 D N 0.681 121.083 120.400 0.004 0.000 3.076 125 D HA -0.143 4.495 4.640 -0.002 0.000 0.218 125 D C -0.072 176.225 176.300 -0.006 0.000 1.156 125 D CA 0.668 54.675 54.000 0.011 0.000 0.921 125 D CB -1.607 39.196 40.800 0.004 0.000 1.113 125 D HN 0.342 nan 8.370 nan 0.000 0.418 126 V N 0.584 120.487 119.914 -0.020 0.000 2.872 126 V HA 0.107 4.226 4.120 -0.002 0.000 0.307 126 V C 1.078 177.169 176.094 -0.004 0.000 1.072 126 V CA -0.040 62.241 62.300 -0.031 0.000 1.148 126 V CB 1.768 33.557 31.823 -0.057 0.000 0.954 126 V HN -0.002 nan 8.190 nan 0.000 0.490 127 V N 6.033 125.939 119.914 -0.013 0.000 2.304 127 V HA 0.350 4.469 4.120 -0.002 0.000 0.278 127 V C 0.233 176.319 176.094 -0.014 0.000 1.018 127 V CA -0.497 61.800 62.300 -0.005 0.000 0.814 127 V CB 0.998 32.819 31.823 -0.004 0.000 1.021 127 V HN 0.565 nan 8.190 nan 0.000 0.440 131 G N 0.219 108.977 108.800 -0.069 0.000 2.141 131 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.231 131 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.231 131 G C -0.030 174.843 174.900 -0.044 0.000 0.984 131 G CA -0.068 45.000 45.100 -0.053 0.000 0.660 131 G HN 1.088 nan 8.290 nan 0.000 0.525 132 V N -2.202 117.685 119.914 -0.046 0.000 2.617 132 V HA 0.846 4.964 4.120 -0.002 0.000 0.298 132 V C 0.185 176.255 176.094 -0.039 0.000 1.048 132 V CA -1.253 61.023 62.300 -0.040 0.000 0.964 132 V CB 1.606 33.405 31.823 -0.039 0.000 1.004 132 V HN 0.331 nan 8.190 nan 0.000 0.466 133 K N 4.042 124.421 120.400 -0.036 0.000 2.207 133 K HA 0.771 5.090 4.320 -0.002 0.000 0.255 133 K C -1.282 175.292 176.600 -0.043 0.000 0.941 133 K CA -0.608 55.656 56.287 -0.038 0.000 0.825 133 K CB 2.602 35.083 32.500 -0.031 0.000 1.119 133 K HN 0.628 nan 8.250 nan 0.000 0.430 134 I N 1.495 122.032 120.570 -0.055 0.000 2.466 134 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 134 I C 0.358 176.423 176.117 -0.087 0.000 1.026 134 I CA -0.669 60.592 61.300 -0.065 0.000 1.078 134 I CB 2.094 40.052 38.000 -0.070 0.000 1.249 134 I HN 0.763 nan 8.210 nan 0.000 0.429 135 G N 3.996 112.748 108.800 -0.079 0.000 2.569 135 G HA2 0.135 4.093 3.960 -0.002 0.000 0.249 135 G HA3 0.135 4.093 3.960 -0.002 0.000 0.249 135 G C -0.399 174.389 174.900 -0.185 0.000 1.216 135 G CA -0.460 44.585 45.100 -0.091 0.000 0.845 135 G HN 0.554 nan 8.290 nan 0.000 0.568 136 D N -0.015 120.242 120.400 -0.238 0.000 2.493 136 D HA 0.328 4.967 4.640 -0.002 0.000 0.240 136 D C 1.432 177.342 176.300 -0.649 0.000 1.142 136 D CA 1.621 55.337 54.000 -0.473 0.000 0.872 136 D CB 1.058 41.574 40.800 -0.474 0.000 1.173 136 D HN 0.816 nan 8.370 nan 0.000 0.467 137 G N 1.336 109.690 108.800 -0.744 0.000 2.320 137 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.242 137 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.242 137 G C 0.667 175.360 174.900 -0.344 0.000 1.033 137 G CA 0.440 44.976 45.100 -0.940 0.000 0.620 137 G HN 0.924 nan 8.290 nan 0.000 0.517 138 A N -0.023 122.649 122.820 -0.246 0.000 2.567 138 A HA 0.514 4.833 4.320 -0.002 0.000 0.236 138 A C 0.428 177.992 177.584 -0.034 0.000 1.088 138 A CA 1.204 53.183 52.037 -0.096 0.000 0.776 138 A CB 0.083 19.028 19.000 -0.092 0.000 1.033 138 A HN 1.166 nan 8.150 nan 0.000 0.513 139 I N -0.208 120.343 120.570 -0.032 0.000 2.656 139 I HA 0.368 4.536 4.170 -0.002 0.000 0.292 139 I C -1.245 174.778 176.117 -0.157 0.000 1.144 139 I CA -0.660 60.605 61.300 -0.058 0.000 1.038 139 I CB 2.429 40.449 38.000 0.034 0.000 1.244 139 I HN 0.298 nan 8.210 nan 0.000 0.420 140 V N 4.583 124.335 119.914 -0.270 0.000 2.409 140 V HA 0.551 4.669 4.120 -0.002 0.000 0.290 140 V C 0.435 176.333 176.094 -0.326 0.000 1.017 140 V CA -0.650 61.507 62.300 -0.238 0.000 0.841 140 V CB 1.472 33.187 31.823 -0.180 0.000 1.003 140 V HN 0.847 nan 8.190 nan 0.000 0.426 141 A N 3.942 126.611 122.820 -0.251 0.000 2.425 141 A HA 0.752 5.071 4.320 -0.002 0.000 0.242 141 A C 0.905 178.368 177.584 -0.202 0.000 1.077 141 A CA 0.434 52.321 52.037 -0.250 0.000 0.781 141 A CB 0.373 19.278 19.000 -0.158 0.000 1.020 141 A HN 1.477 nan 8.150 nan 0.000 0.494 142 A N 1.500 124.209 122.820 -0.185 0.000 2.475 142 A HA 0.308 4.626 4.320 -0.002 0.000 0.239 142 A C 0.837 178.371 177.584 -0.083 0.000 1.087 142 A CA 0.263 52.224 52.037 -0.127 0.000 0.779 142 A CB -0.412 18.534 19.000 -0.090 0.000 1.036 142 A HN 1.244 nan 8.150 nan 0.000 0.506 143 N N 0.022 118.687 118.700 -0.058 0.000 2.701 143 N HA -0.163 4.575 4.740 -0.002 0.000 0.257 143 N C -0.226 175.256 175.510 -0.046 0.000 0.969 143 N CA 0.658 53.684 53.050 -0.039 0.000 0.786 143 N CB -1.070 37.401 38.487 -0.027 0.000 0.917 143 N HN 0.489 nan 8.380 nan 0.000 0.541 144 S N 0.086 115.749 115.700 -0.061 0.000 2.652 144 S HA 0.506 4.975 4.470 -0.002 0.000 0.270 144 S C 0.585 175.159 174.600 -0.043 0.000 1.243 144 S CA -0.547 57.619 58.200 -0.058 0.000 0.999 144 S CB 2.288 65.440 63.200 -0.079 0.000 0.973 144 S HN 0.154 nan 8.310 nan 0.000 0.544 145 V N 2.677 122.568 119.914 -0.038 0.000 2.398 145 V HA 0.279 4.397 4.120 -0.002 0.000 0.282 145 V C -0.546 175.528 176.094 -0.034 0.000 1.014 145 V CA -0.681 61.601 62.300 -0.031 0.000 0.838 145 V CB 1.326 33.134 31.823 -0.024 0.000 1.018 145 V HN 0.643 nan 8.190 nan 0.000 0.432 146 V N 5.735 125.627 119.914 -0.036 0.000 2.530 146 V HA 0.281 4.400 4.120 -0.002 0.000 0.282 146 V C 0.951 177.024 176.094 -0.033 0.000 1.048 146 V CA 0.559 62.837 62.300 -0.037 0.000 0.997 146 V CB 1.481 33.279 31.823 -0.041 0.000 0.987 146 V HN 0.803 nan 8.190 nan 0.000 0.477 147 V N 1.703 121.598 119.914 -0.032 0.000 3.426 147 V HA 0.404 4.523 4.120 -0.002 0.000 0.271 147 V C 0.406 176.483 176.094 -0.029 0.000 1.530 147 V CA 0.096 62.377 62.300 -0.030 0.000 1.021 147 V CB -0.089 31.717 31.823 -0.028 0.000 0.824 147 V HN 0.775 nan 8.190 nan 0.000 0.432 148 K N 0.539 120.922 120.400 -0.028 0.000 2.316 148 K HA 0.628 4.946 4.320 -0.002 0.000 0.234 148 K C -1.327 175.257 176.600 -0.026 0.000 1.054 148 K CA -0.971 55.301 56.287 -0.025 0.000 0.879 148 K CB 0.875 33.363 32.500 -0.021 0.000 1.252 148 K HN -0.037 nan 8.250 nan 0.000 0.471 149 D N 0.567 120.954 120.400 -0.023 0.000 2.362 149 D HA 0.265 4.903 4.640 -0.002 0.000 0.242 149 D C -0.510 175.776 176.300 -0.023 0.000 1.132 149 D CA 0.041 54.027 54.000 -0.023 0.000 0.907 149 D CB 0.580 41.369 40.800 -0.017 0.000 1.195 149 D HN 0.286 nan 8.370 nan 0.000 0.429 150 I N 1.379 121.933 120.570 -0.027 0.000 2.433 150 I HA 0.392 4.560 4.170 -0.002 0.000 0.292 150 I C 0.336 176.444 176.117 -0.017 0.000 1.001 150 I CA -0.884 60.402 61.300 -0.025 0.000 1.119 150 I CB 1.752 39.729 38.000 -0.037 0.000 1.289 150 I HN 0.321 nan 8.210 nan 0.000 0.438 151 A N 7.833 130.654 122.820 0.001 0.000 2.406 151 A HA 0.481 4.799 4.320 -0.002 0.000 0.243 151 A C -2.384 175.216 177.584 0.027 0.000 1.082 151 A CA -1.031 51.018 52.037 0.021 0.000 0.786 151 A CB -0.526 18.497 19.000 0.038 0.000 1.029 151 A HN 0.419 nan 8.150 nan 0.000 0.495 152 P HA 0.186 nan 4.420 nan 0.000 0.266 152 P C -0.400 177.001 177.300 0.168 0.000 1.193 152 P CA 0.869 64.012 63.100 0.072 0.000 0.770 152 P CB -0.082 31.720 31.700 0.169 0.000 0.836 156 A N 2.237 125.016 122.820 -0.068 0.000 2.520 156 A HA 1.023 5.342 4.320 -0.002 0.000 0.298 156 A C -0.616 176.918 177.584 -0.083 0.000 1.051 156 A CA 0.061 52.059 52.037 -0.065 0.000 0.690 156 A CB 1.734 20.697 19.000 -0.061 0.000 1.281 156 A HN 1.681 nan 8.150 nan 0.000 0.402 157 G N -0.661 108.099 108.800 -0.067 0.000 2.677 157 G HA2 0.928 4.887 3.960 -0.002 0.000 0.291 157 G HA3 0.928 4.887 3.960 -0.002 0.000 0.291 157 G C 0.020 174.888 174.900 -0.053 0.000 1.435 157 G CA 0.313 45.370 45.100 -0.071 0.000 0.826 157 G HN 2.566 nan 8.290 nan 0.000 0.491 158 G N 0.199 108.968 108.800 -0.052 0.000 2.384 158 G HA2 0.352 4.310 3.960 -0.002 0.000 0.204 158 G HA3 0.352 4.310 3.960 -0.002 0.000 0.204 158 G C -0.683 174.195 174.900 -0.036 0.000 1.237 158 G CA 0.279 45.356 45.100 -0.039 0.000 1.060 158 G HN 2.003 nan 8.290 nan 0.000 0.514 159 N N 1.028 119.711 118.700 -0.029 0.000 3.029 159 N HA 0.435 5.173 4.740 -0.002 0.000 0.198 159 N C -2.687 172.809 175.510 -0.022 0.000 1.444 159 N CA -0.480 52.554 53.050 -0.026 0.000 0.784 159 N CB 0.520 38.993 38.487 -0.023 0.000 1.539 159 N HN 0.590 nan 8.380 nan 0.000 0.582 160 P HA 0.432 nan 4.420 nan 0.000 0.274 160 P C -0.444 176.839 177.300 -0.029 0.000 1.231 160 P CA -0.560 62.525 63.100 -0.025 0.000 0.790 160 P CB 0.656 32.342 31.700 -0.023 0.000 0.951 161 A N 2.684 125.483 122.820 -0.034 0.000 2.567 161 A HA 0.198 4.517 4.320 -0.002 0.000 0.240 161 A C 0.016 177.580 177.584 -0.033 0.000 1.053 161 A CA 0.285 52.299 52.037 -0.039 0.000 0.755 161 A CB -0.863 18.110 19.000 -0.044 0.000 0.978 161 A HN 0.649 nan 8.150 nan 0.000 0.507 162 N N 0.855 119.535 118.700 -0.033 0.000 2.321 162 N HA 0.391 5.130 4.740 -0.002 0.000 0.290 162 N C -1.197 174.296 175.510 -0.028 0.000 1.212 162 N CA -0.674 52.360 53.050 -0.027 0.000 0.767 162 N CB 1.159 39.633 38.487 -0.021 0.000 1.494 162 N HN 0.713 nan 8.380 nan 0.000 0.479 163 E N 0.670 120.857 120.200 -0.022 0.000 2.376 163 E HA 0.130 4.478 4.350 -0.002 0.000 0.266 163 E C 0.470 177.060 176.600 -0.018 0.000 1.009 163 E CA 0.171 56.559 56.400 -0.019 0.000 0.902 163 E CB 0.866 30.560 29.700 -0.010 0.000 0.972 163 E HN 0.476 nan 8.360 nan 0.000 0.439 164 I N 2.278 122.835 120.570 -0.022 0.000 2.681 164 I HA 0.085 4.253 4.170 -0.002 0.000 0.247 164 I C 0.881 176.989 176.117 -0.015 0.000 1.091 164 I CA 0.679 61.967 61.300 -0.020 0.000 1.442 164 I CB 0.238 38.222 38.000 -0.027 0.000 1.219 164 I HN 0.413 nan 8.210 nan 0.000 0.451 165 K N 0.893 121.283 120.400 -0.017 0.000 2.575 165 K HA 0.484 4.803 4.320 -0.002 0.000 0.279 165 K C -1.034 175.555 176.600 -0.018 0.000 0.969 165 K CA -0.697 55.581 56.287 -0.015 0.000 0.868 165 K CB 0.675 33.163 32.500 -0.019 0.000 1.457 165 K HN 0.087 nan 8.250 nan 0.000 0.426 166 Q N 1.381 121.175 119.800 -0.009 0.000 2.313 166 Q HA 0.218 4.557 4.340 -0.002 0.000 0.266 166 Q C 0.722 176.673 176.000 -0.081 0.000 0.989 166 Q CA -0.336 55.464 55.803 -0.006 0.000 0.890 166 Q CB 1.114 29.869 28.738 0.029 0.000 1.200 166 Q HN 0.606 nan 8.270 nan 0.000 0.396 167 R N 1.378 121.780 120.500 -0.163 0.000 2.081 167 R HA -0.077 4.261 4.340 -0.002 0.000 0.235 167 R C -0.029 175.773 176.300 -0.830 0.000 1.131 167 R CA 1.326 57.105 56.100 -0.536 0.000 0.960 167 R CB 0.193 30.090 30.300 -0.672 0.000 0.856 167 R HN 0.389 nan 8.270 nan 0.000 0.436 168 F N -0.718 119.268 119.950 0.059 0.000 2.664 168 F HA 0.161 4.687 4.527 -0.002 0.000 0.317 168 F C -0.392 175.411 175.800 0.004 0.000 1.108 168 F CA -2.179 55.828 58.000 0.010 0.000 0.957 168 F CB 0.541 39.514 39.000 -0.044 0.000 1.365 168 F HN -0.037 nan 8.300 nan 0.000 0.475 169 D N 0.016 120.533 120.400 0.194 0.000 2.400 169 D HA 0.036 4.674 4.640 -0.002 0.000 0.238 169 D C 0.904 177.258 176.300 0.090 0.000 1.157 169 D CA -0.291 53.771 54.000 0.104 0.000 0.889 169 D CB 0.767 41.611 40.800 0.073 0.000 1.199 169 D HN 0.355 nan 8.370 nan 0.000 0.436 170 Q N 0.817 120.656 119.800 0.065 0.000 2.014 170 Q HA -0.204 4.134 4.340 -0.002 0.000 0.207 170 Q C 1.405 177.431 176.000 0.043 0.000 0.993 170 Q CA 1.889 57.727 55.803 0.059 0.000 0.850 170 Q CB -0.380 28.387 28.738 0.048 0.000 0.916 170 Q HN 0.653 nan 8.270 nan 0.000 0.417 171 D N -0.605 119.813 120.400 0.030 0.000 2.123 171 D HA -0.121 4.517 4.640 -0.002 0.000 0.196 171 D C 1.868 178.164 176.300 -0.006 0.000 0.992 171 D CA 1.445 55.453 54.000 0.014 0.000 0.833 171 D CB -0.319 40.487 40.800 0.010 0.000 0.954 171 D HN 0.256 nan 8.370 nan 0.000 0.455 172 T N 1.650 116.195 114.554 -0.015 0.000 2.624 172 T HA -0.161 4.187 4.350 -0.002 0.000 0.268 172 T C 2.219 176.856 174.700 -0.105 0.000 1.041 172 T CA 0.816 62.873 62.100 -0.071 0.000 1.159 172 T CB -0.305 68.517 68.868 -0.076 0.000 0.863 172 T HN 0.173 nan 8.240 nan 0.000 0.434 173 I N 1.509 122.045 120.570 -0.057 0.000 2.163 173 I HA -0.241 3.928 4.170 -0.002 0.000 0.243 173 I C 2.403 178.513 176.117 -0.012 0.000 1.085 173 I CA 1.174 62.422 61.300 -0.087 0.000 1.347 173 I CB -0.513 37.516 38.000 0.049 0.000 1.044 173 I HN 0.254 nan 8.210 nan 0.000 0.408 174 N N 0.834 119.548 118.700 0.022 0.000 2.094 174 N HA -0.225 4.513 4.740 -0.002 0.000 0.191 174 N C 1.795 177.318 175.510 0.023 0.000 1.023 174 N CA 1.350 54.424 53.050 0.040 0.000 0.857 174 N CB -0.475 38.033 38.487 0.035 0.000 1.013 174 N HN 0.517 nan 8.380 nan 0.000 0.426 175 Q N 0.685 120.481 119.800 -0.007 0.000 1.975 175 Q HA -0.072 4.267 4.340 -0.002 0.000 0.205 175 Q C 2.396 178.383 176.000 -0.020 0.000 0.990 175 Q CA 1.074 56.867 55.803 -0.016 0.000 0.845 175 Q CB -0.395 28.319 28.738 -0.039 0.000 0.913 175 Q HN 0.344 nan 8.270 nan 0.000 0.420 176 L N 0.582 121.769 121.223 -0.060 0.000 2.089 176 L HA -0.260 4.078 4.340 -0.002 0.000 0.213 176 L C 2.406 179.285 176.870 0.015 0.000 1.079 176 L CA 1.031 55.841 54.840 -0.050 0.000 0.758 176 L CB -0.434 41.533 42.059 -0.154 0.000 0.891 176 L HN 0.287 nan 8.230 nan 0.000 0.433 177 L N -0.812 120.471 121.223 0.101 0.000 2.109 177 L HA -0.188 4.151 4.340 -0.002 0.000 0.207 177 L C 2.324 179.238 176.870 0.074 0.000 1.086 177 L CA 1.093 56.036 54.840 0.172 0.000 0.760 177 L CB -0.501 41.676 42.059 0.198 0.000 0.910 177 L HN 0.343 nan 8.230 nan 0.000 0.437 178 D N 0.850 121.275 120.400 0.042 0.000 2.097 178 D HA -0.201 4.438 4.640 -0.002 0.000 0.197 178 D C 2.102 178.411 176.300 0.014 0.000 0.984 178 D CA 1.416 55.438 54.000 0.036 0.000 0.826 178 D CB 0.044 40.866 40.800 0.038 0.000 0.973 178 D HN 0.431 nan 8.370 nan 0.000 0.460 179 I N -1.353 119.213 120.570 -0.006 0.000 2.928 179 I HA 0.001 4.170 4.170 -0.002 0.000 0.266 179 I C 0.252 176.304 176.117 -0.107 0.000 1.234 179 I CA 0.332 61.671 61.300 0.064 0.000 1.483 179 I CB -0.272 37.820 38.000 0.155 0.000 1.097 179 I HN -0.150 nan 8.210 nan 0.000 0.455 180 K N 2.528 122.650 120.400 -0.464 0.000 3.730 180 K HA -0.196 4.122 4.320 -0.002 0.000 0.276 180 K C 0.956 176.754 176.600 -1.336 0.000 0.904 180 K CA 0.838 56.504 56.287 -1.035 0.000 0.741 180 K CB -1.032 31.212 32.500 -0.427 0.000 1.542 180 K HN 0.840 nan 8.250 nan 0.000 0.446 181 W N 0.054 120.370 121.300 -1.640 0.000 2.364 181 W HA -0.208 4.450 4.660 -0.003 0.000 0.281 181 W C 0.910 176.713 176.519 -1.194 0.000 1.219 181 W CA 1.139 57.205 57.345 -2.131 0.000 1.220 181 W CB -1.027 27.383 29.460 -1.750 0.000 1.127 181 W HN 0.563 nan 8.180 nan 0.000 0.556 182 W N 1.817 122.433 121.300 -1.140 0.000 2.848 182 W HA 0.069 4.728 4.660 -0.002 0.000 0.241 182 W C 1.019 177.432 176.519 -0.176 0.000 1.289 182 W CA 0.697 57.572 57.345 -0.785 0.000 1.396 182 W CB -1.691 27.261 29.460 -0.847 0.000 1.138 182 W HN -0.222 nan 8.180 nan 0.000 0.677 183 N N -0.779 117.879 118.700 -0.070 0.000 2.282 183 N HA -0.015 4.724 4.740 -0.002 0.000 0.185 183 N C -0.008 175.684 175.510 0.303 0.000 1.099 183 N CA -0.044 53.099 53.050 0.155 0.000 0.878 183 N CB -0.350 38.216 38.487 0.131 0.000 0.993 183 N HN -0.015 nan 8.380 nan 0.000 0.481 184 W N 2.493 123.863 121.300 0.117 0.000 2.158 184 W HA 0.230 4.889 4.660 -0.001 0.000 0.339 184 W C -1.806 174.799 176.519 0.145 0.000 1.294 184 W CA -2.289 55.124 57.345 0.113 0.000 1.231 184 W CB -1.016 28.514 29.460 0.116 0.000 1.143 184 W HN -0.092 nan 8.180 nan 0.000 0.571 185 P HA -0.182 nan 4.420 nan 0.000 0.249 185 P C 1.190 178.651 177.300 0.267 0.000 1.140 185 P CA 0.470 63.706 63.100 0.228 0.000 0.803 185 P CB -0.086 31.692 31.700 0.130 0.000 0.745 186 I N 4.286 125.025 120.570 0.282 0.000 2.597 186 I HA -0.320 3.849 4.170 -0.002 0.000 0.262 186 I C 1.348 177.593 176.117 0.213 0.000 1.194 186 I CA 1.939 63.419 61.300 0.300 0.000 1.437 186 I CB -0.487 37.723 38.000 0.350 0.000 1.096 186 I HN 0.353 nan 8.210 nan 0.000 0.451 187 D N -0.602 119.899 120.400 0.169 0.000 2.149 187 D HA -0.182 4.457 4.640 -0.002 0.000 0.201 187 D C 2.002 178.364 176.300 0.103 0.000 0.972 187 D CA 0.965 55.034 54.000 0.115 0.000 0.835 187 D CB -0.284 40.566 40.800 0.084 0.000 0.966 187 D HN 0.253 nan 8.370 nan 0.000 0.476 188 I N 1.008 121.654 120.570 0.127 0.000 2.133 188 I HA -0.159 4.010 4.170 -0.002 0.000 0.238 188 I C 2.604 178.851 176.117 0.216 0.000 1.074 188 I CA 0.718 62.088 61.300 0.117 0.000 1.342 188 I CB -1.051 36.986 38.000 0.061 0.000 1.053 188 I HN 0.134 nan 8.210 nan 0.000 0.404 189 I N 1.161 121.937 120.570 0.342 0.000 2.181 189 I HA -0.399 3.770 4.170 -0.002 0.000 0.247 189 I C 2.102 178.269 176.117 0.083 0.000 1.081 189 I CA 1.492 62.947 61.300 0.257 0.000 1.340 189 I CB -0.393 37.756 38.000 0.249 0.000 1.036 189 I HN 0.347 nan 8.210 nan 0.000 0.417 190 N N 0.412 119.164 118.700 0.087 0.000 2.519 190 N HA -0.153 4.585 4.740 -0.002 0.000 0.186 190 N C 1.233 176.751 175.510 0.014 0.000 1.062 190 N CA 1.072 54.144 53.050 0.036 0.000 0.910 190 N CB -0.035 38.488 38.487 0.060 0.000 0.958 190 N HN 0.531 nan 8.380 nan 0.000 0.445 191 E N -0.696 119.520 120.200 0.026 0.000 2.498 191 E HA 0.208 4.557 4.350 -0.002 0.000 0.203 191 E C -0.062 176.533 176.600 -0.007 0.000 1.013 191 E CA -0.060 56.343 56.400 0.006 0.000 0.927 191 E CB 0.462 30.166 29.700 0.007 0.000 1.012 191 E HN 0.227 nan 8.360 nan 0.000 0.482 192 N N 0.248 118.944 118.700 -0.008 0.000 2.475 192 N HA 0.177 4.916 4.740 -0.002 0.000 0.272 192 N C 0.737 176.163 175.510 -0.139 0.000 1.482 192 N CA 0.130 53.161 53.050 -0.032 0.000 0.863 192 N CB 0.892 39.422 38.487 0.072 0.000 1.400 192 N HN 0.074 nan 8.380 nan 0.000 0.489 193 I N 1.987 122.459 120.570 -0.163 0.000 2.163 193 I HA -0.225 3.943 4.170 -0.002 0.000 0.240 193 I C 2.648 178.626 176.117 -0.231 0.000 1.081 193 I CA 2.108 63.256 61.300 -0.253 0.000 1.353 193 I CB -0.479 37.404 38.000 -0.196 0.000 1.054 193 I HN 0.233 nan 8.210 nan 0.000 0.407 194 D N 1.260 121.568 120.400 -0.154 0.000 2.154 194 D HA -0.362 4.276 4.640 -0.002 0.000 0.190 194 D C 2.320 178.530 176.300 -0.151 0.000 1.003 194 D CA 2.942 56.864 54.000 -0.130 0.000 0.849 194 D CB -0.911 39.834 40.800 -0.091 0.000 0.942 194 D HN 0.442 nan 8.370 nan 0.000 0.446 195 K N -0.320 119.989 120.400 -0.151 0.000 2.211 195 K HA 0.241 4.560 4.320 -0.002 0.000 0.203 195 K C 2.227 178.680 176.600 -0.245 0.000 1.050 195 K CA 1.160 57.352 56.287 -0.157 0.000 0.945 195 K CB -0.655 31.779 32.500 -0.110 0.000 0.732 195 K HN 0.661 nan 8.250 nan 0.000 0.451 196 I N 0.170 120.526 120.570 -0.356 0.000 2.546 196 I HA -0.113 4.056 4.170 -0.002 0.000 0.255 196 I C 2.130 177.999 176.117 -0.415 0.000 1.163 196 I CA 0.836 61.784 61.300 -0.588 0.000 1.457 196 I CB 0.115 37.534 38.000 -0.968 0.000 1.092 196 I HN 0.196 nan 8.210 nan 0.000 0.434 197 L N 0.229 121.283 121.223 -0.281 0.000 2.354 197 L HA -0.035 4.304 4.340 -0.002 0.000 0.212 197 L C 1.180 177.978 176.870 -0.121 0.000 1.091 197 L CA 0.459 55.193 54.840 -0.177 0.000 0.828 197 L CB -0.277 41.693 42.059 -0.149 0.000 0.973 197 L HN 0.314 nan 8.230 nan 0.000 0.461 198 D N -2.502 117.816 120.400 -0.137 0.000 2.463 198 D HA -0.026 4.613 4.640 -0.002 0.000 0.224 198 D C 0.601 176.807 176.300 -0.156 0.000 1.174 198 D CA -0.287 53.647 54.000 -0.111 0.000 0.829 198 D CB -0.187 40.559 40.800 -0.089 0.000 0.993 198 D HN -0.054 nan 8.370 nan 0.000 0.497 199 N N 0.036 118.609 118.700 -0.213 0.000 2.809 199 N HA -0.250 4.488 4.740 -0.002 0.000 0.244 199 N C 0.555 175.929 175.510 -0.227 0.000 1.018 199 N CA 1.345 54.218 53.050 -0.294 0.000 0.917 199 N CB -1.583 36.622 38.487 -0.471 0.000 1.130 199 N HN 0.454 nan 8.380 nan 0.000 0.591 200 S N -0.788 114.811 115.700 -0.169 0.000 2.906 200 S HA 0.114 4.583 4.470 -0.002 0.000 0.234 200 S C 1.321 175.858 174.600 -0.106 0.000 0.973 200 S CA -0.052 58.074 58.200 -0.124 0.000 1.036 200 S CB -0.233 62.909 63.200 -0.096 0.000 0.798 200 S HN 0.341 nan 8.310 nan 0.000 0.498 201 I N 1.377 121.872 120.570 -0.125 0.000 3.793 201 I HA 0.305 4.474 4.170 -0.002 0.000 0.315 201 I C 1.292 177.394 176.117 -0.024 0.000 1.275 201 I CA 0.103 61.361 61.300 -0.069 0.000 1.214 201 I CB 0.006 37.933 38.000 -0.122 0.000 1.018 201 I HN 0.610 nan 8.210 nan 0.000 0.439 202 I N -2.904 117.629 120.570 -0.063 0.000 3.956 202 I HA 0.392 4.561 4.170 -0.002 0.000 0.333 202 I C 1.385 177.479 176.117 -0.038 0.000 1.302 202 I CA -0.302 60.972 61.300 -0.044 0.000 1.122 202 I CB -0.776 37.176 38.000 -0.079 0.000 1.013 202 I HN -0.056 nan 8.210 nan 0.000 0.405 203 R N 0.000 120.474 120.500 -0.043 0.000 2.786 203 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 203 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 203 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535