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 1mr7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEXNKSVQFI 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 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 G N 4.527 113.392 108.800 0.109 0.000 2.631 2 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.504 2 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.504 2 G C -3.061 171.960 174.900 0.201 0.000 1.306 2 G CA -0.567 44.623 45.100 0.150 0.000 0.897 2 G HN 0.599 nan 8.290 nan 0.000 0.520 3 P HA 0.394 nan 4.420 nan 0.000 0.276 3 P C -0.733 176.765 177.300 0.330 0.000 1.261 3 P CA -0.732 62.555 63.100 0.311 0.000 0.800 3 P CB 0.744 32.697 31.700 0.422 0.000 1.066 4 N N 1.616 120.477 118.700 0.267 0.000 2.437 4 N HA 0.109 4.849 4.740 -0.000 0.000 0.243 4 N C -1.603 173.996 175.510 0.148 0.000 1.041 4 N CA -2.233 50.914 53.050 0.161 0.000 0.940 4 N CB 0.652 39.210 38.487 0.119 0.000 1.133 4 N HN 0.158 nan 8.380 nan 0.000 0.506 5 P HA -0.063 nan 4.420 nan 0.000 0.228 5 P C 0.880 178.036 177.300 -0.240 0.000 1.151 5 P CA 0.832 63.559 63.100 -0.622 0.000 0.770 5 P CB 0.324 31.366 31.700 -1.098 0.000 0.786 6 M N -1.018 118.539 119.600 -0.073 0.000 2.428 6 M HA 0.119 4.599 4.480 -0.000 0.000 0.239 6 M C 0.517 176.844 176.300 0.046 0.000 1.121 6 M CA 0.162 55.446 55.300 -0.027 0.000 1.019 6 M CB -0.319 32.260 32.600 -0.034 0.000 1.485 6 M HN -0.090 nan 8.290 nan 0.000 0.484 7 K N 0.503 120.979 120.400 0.128 0.000 2.258 7 K HA 0.282 4.602 4.320 -0.000 0.000 0.284 7 K C 1.042 177.688 176.600 0.076 0.000 1.051 7 K CA -0.223 56.126 56.287 0.104 0.000 0.923 7 K CB 1.767 34.333 32.500 0.108 0.000 1.046 7 K HN 0.090 nan 8.250 nan 0.000 0.474 8 M N 1.531 121.103 119.600 -0.048 0.000 2.073 8 M HA -0.197 4.283 4.480 -0.000 0.000 0.258 8 M C -0.003 176.048 176.300 -0.414 0.000 1.070 8 M CA 1.932 57.068 55.300 -0.273 0.000 1.103 8 M CB 0.015 32.331 32.600 -0.472 0.000 1.321 8 M HN 0.518 nan 8.290 nan 0.000 0.405 9 Y N -0.553 119.731 120.300 -0.027 0.000 2.712 9 Y HA 0.235 4.785 4.550 -0.000 0.000 0.328 9 Y C -1.671 174.148 175.900 -0.134 0.000 0.995 9 Y CA -2.038 56.008 58.100 -0.089 0.000 1.283 9 Y CB 0.182 38.615 38.460 -0.045 0.000 1.092 9 Y HN 0.149 nan 8.280 nan 0.000 0.519 10 P HA 0.000 nan 4.420 nan 0.000 0.231 10 P C 0.084 177.316 177.300 -0.112 0.000 1.168 10 P CA 0.920 63.908 63.100 -0.188 0.000 0.779 10 P CB 0.852 32.199 31.700 -0.589 0.000 0.844 11 I N 0.571 121.070 120.570 -0.118 0.000 2.291 11 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 11 I C 1.194 177.286 176.117 -0.041 0.000 1.050 11 I CA -0.794 60.459 61.300 -0.079 0.000 1.245 11 I CB 0.550 38.485 38.000 -0.108 0.000 1.405 11 I HN -0.091 nan 8.210 nan 0.000 0.478 15 K N -0.407 119.928 120.400 -0.108 0.000 2.585 15 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 15 K C 2.002 178.573 176.600 -0.049 0.000 1.037 15 K CA 1.675 57.844 56.287 -0.197 0.000 0.964 15 K CB -0.657 31.607 32.500 -0.394 0.000 0.787 15 K HN 0.686 nan 8.250 nan 0.000 0.488 16 S N -0.194 115.503 115.700 -0.006 0.000 2.414 16 S HA 0.035 4.505 4.470 -0.000 0.000 0.227 16 S C 0.876 175.516 174.600 0.067 0.000 1.022 16 S CA 0.418 58.633 58.200 0.026 0.000 0.958 16 S CB 0.145 63.331 63.200 -0.024 0.000 0.797 16 S HN 0.387 nan 8.310 nan 0.000 0.493 17 V N 2.682 122.628 119.914 0.052 0.000 2.432 17 V HA 0.283 4.403 4.120 -0.000 0.000 0.271 17 V C -0.212 175.913 176.094 0.053 0.000 1.046 17 V CA -0.047 62.271 62.300 0.030 0.000 0.945 17 V CB 0.999 32.760 31.823 -0.105 0.000 0.992 17 V HN 0.351 nan 8.190 nan 0.000 0.471 18 Q N 3.746 123.597 119.800 0.084 0.000 2.375 18 Q HA 0.525 4.865 4.340 -0.000 0.000 0.271 18 Q C -1.118 174.932 176.000 0.083 0.000 1.074 18 Q CA -0.458 55.352 55.803 0.012 0.000 0.808 18 Q CB 2.874 31.670 28.738 0.097 0.000 1.327 18 Q HN 0.664 nan 8.270 nan 0.000 0.441 19 F N 2.861 122.813 119.950 0.003 0.000 2.438 19 F HA 0.136 4.663 4.527 -0.000 0.000 0.356 19 F C 1.575 177.351 175.800 -0.040 0.000 1.099 19 F CA -0.584 57.410 58.000 -0.009 0.000 1.185 19 F CB 0.717 39.679 39.000 -0.063 0.000 1.115 19 F HN 0.629 nan 8.300 nan 0.000 0.526 20 I N 0.362 121.029 120.570 0.162 0.000 2.617 20 I HA -0.101 4.069 4.170 -0.000 0.000 0.256 20 I C 2.171 178.312 176.117 0.039 0.000 1.167 20 I CA 0.842 62.182 61.300 0.068 0.000 1.469 20 I CB -0.309 37.667 38.000 -0.040 0.000 1.098 20 I HN 0.589 nan 8.210 nan 0.000 0.436 21 K N 2.280 122.669 120.400 -0.017 0.000 1.991 21 K HA -0.087 4.233 4.320 -0.000 0.000 0.212 21 K C -0.359 176.222 176.600 -0.031 0.000 1.049 21 K CA 2.064 58.318 56.287 -0.055 0.000 0.932 21 K CB -1.080 31.337 32.500 -0.138 0.000 0.717 21 K HN 0.283 nan 8.250 nan 0.000 0.441 22 P HA -0.141 nan 4.420 nan 0.000 0.220 22 P C 1.352 178.646 177.300 -0.010 0.000 1.148 22 P CA 1.339 64.426 63.100 -0.021 0.000 0.803 22 P CB -0.068 31.624 31.700 -0.013 0.000 0.782 23 I N -0.720 119.852 120.570 0.003 0.000 2.286 23 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 23 I C 2.248 178.375 176.117 0.016 0.000 1.104 23 I CA 1.227 62.532 61.300 0.008 0.000 1.397 23 I CB -0.414 37.605 38.000 0.032 0.000 1.072 23 I HN -0.156 nan 8.210 nan 0.000 0.417 24 L N 0.109 121.349 121.223 0.029 0.000 2.592 24 L HA 0.016 4.356 4.340 -0.000 0.000 0.227 24 L C 2.106 178.981 176.870 0.008 0.000 1.127 24 L CA 0.138 54.994 54.840 0.026 0.000 0.884 24 L CB -0.304 41.789 42.059 0.057 0.000 1.065 24 L HN 0.184 nan 8.230 nan 0.000 0.457 25 E N 1.951 122.150 120.200 -0.002 0.000 2.153 25 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 25 E C 2.070 178.664 176.600 -0.009 0.000 0.988 25 E CA 1.297 57.691 56.400 -0.009 0.000 0.811 25 E CB 0.064 29.755 29.700 -0.017 0.000 0.746 25 E HN 0.482 nan 8.360 nan 0.000 0.466 26 K N -0.049 120.346 120.400 -0.009 0.000 2.360 26 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 26 K C 0.222 176.812 176.600 -0.017 0.000 1.046 26 K CA 0.563 56.842 56.287 -0.012 0.000 0.945 26 K CB -0.259 32.234 32.500 -0.011 0.000 0.750 26 K HN 0.135 nan 8.250 nan 0.000 0.464 27 L N 2.751 123.966 121.223 -0.014 0.000 2.290 27 L HA 0.178 4.518 4.340 -0.000 0.000 0.284 27 L C 0.185 177.038 176.870 -0.029 0.000 1.078 27 L CA -0.618 54.208 54.840 -0.023 0.000 0.815 27 L CB 1.220 43.275 42.059 -0.007 0.000 1.162 27 L HN 0.250 nan 8.230 nan 0.000 0.435 28 E N 4.006 124.170 120.200 -0.060 0.000 2.384 28 E HA -0.053 4.297 4.350 -0.000 0.000 0.266 28 E C 0.028 176.578 176.600 -0.082 0.000 1.012 28 E CA -0.089 56.270 56.400 -0.069 0.000 0.901 28 E CB 0.318 29.965 29.700 -0.089 0.000 0.967 28 E HN 0.582 nan 8.360 nan 0.000 0.435 29 N N 1.619 120.306 118.700 -0.021 0.000 2.776 29 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 29 N C -1.673 173.923 175.510 0.144 0.000 1.112 29 N CA 0.935 54.009 53.050 0.040 0.000 0.733 29 N CB -1.160 37.335 38.487 0.014 0.000 1.097 29 N HN 0.187 nan 8.380 nan 0.000 0.558 30 V N 0.202 120.169 119.914 0.090 0.000 2.588 30 V HA 0.501 4.621 4.120 -0.000 0.000 0.304 30 V C 0.184 176.298 176.094 0.034 0.000 1.042 30 V CA -0.763 61.588 62.300 0.085 0.000 0.877 30 V CB 2.534 34.406 31.823 0.083 0.000 0.996 30 V HN 0.189 nan 8.190 nan 0.000 0.425 31 E N 3.453 123.663 120.200 0.017 0.000 2.224 31 E HA 0.743 5.093 4.350 -0.000 0.000 0.265 31 E C -2.036 174.555 176.600 -0.015 0.000 0.878 31 E CA -0.435 55.963 56.400 -0.002 0.000 0.759 31 E CB 2.258 31.954 29.700 -0.006 0.000 1.164 31 E HN 0.452 nan 8.360 nan 0.000 0.414 32 V N 3.159 123.057 119.914 -0.027 0.000 2.760 32 V HA 0.581 4.701 4.120 -0.000 0.000 0.309 32 V C 0.514 176.561 176.094 -0.077 0.000 1.077 32 V CA -0.544 61.730 62.300 -0.045 0.000 0.910 32 V CB 1.927 33.735 31.823 -0.024 0.000 1.008 32 V HN 0.816 nan 8.190 nan 0.000 0.424 33 G N 2.099 110.838 108.800 -0.102 0.000 2.539 33 G HA2 0.491 4.451 3.960 -0.000 0.000 0.258 33 G HA3 0.491 4.451 3.960 -0.000 0.000 0.258 33 G C -0.333 174.443 174.900 -0.207 0.000 1.202 33 G CA -0.310 44.712 45.100 -0.130 0.000 0.851 33 G HN 0.722 nan 8.290 nan 0.000 0.556 34 E N -0.647 119.399 120.200 -0.258 0.000 2.415 34 E HA 0.214 4.564 4.350 -0.000 0.000 0.262 34 E C -0.232 176.027 176.600 -0.568 0.000 1.038 34 E CA 0.497 56.611 56.400 -0.477 0.000 0.921 34 E CB 0.151 29.595 29.700 -0.427 0.000 0.950 34 E HN 0.572 nan 8.360 nan 0.000 0.438 35 Y N -1.300 118.509 120.300 -0.818 0.000 4.543 35 Y HA -0.342 4.208 4.550 -0.000 0.000 0.303 35 Y C 0.635 176.358 175.900 -0.295 0.000 1.054 35 Y CA 0.941 58.509 58.100 -0.886 0.000 1.902 35 Y CB -1.570 36.311 38.460 -0.966 0.000 1.052 35 Y HN 0.325 nan 8.280 nan 0.000 0.448 36 S N 1.196 116.823 115.700 -0.121 0.000 2.537 36 S HA 0.334 4.804 4.470 -0.000 0.000 0.286 36 S C -0.388 174.346 174.600 0.223 0.000 1.299 36 S CA 0.181 58.409 58.200 0.046 0.000 1.067 36 S CB 0.177 63.329 63.200 -0.081 0.000 0.864 36 S HN 0.342 nan 8.310 nan 0.000 0.494 37 Y N 1.300 121.677 120.300 0.128 0.000 2.576 37 Y HA 0.756 5.306 4.550 -0.000 0.000 0.346 37 Y C -1.314 174.609 175.900 0.039 0.000 1.018 37 Y CA -1.700 56.491 58.100 0.152 0.000 1.050 37 Y CB 0.915 39.486 38.460 0.186 0.000 1.280 37 Y HN 0.529 nan 8.280 nan 0.000 0.474 38 Y N 2.082 122.328 120.300 -0.090 0.000 2.376 38 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 38 Y C -1.444 174.523 175.900 0.112 0.000 0.965 38 Y CA -1.791 56.184 58.100 -0.210 0.000 1.078 38 Y CB 1.709 39.976 38.460 -0.322 0.000 1.193 38 Y HN 0.838 nan 8.280 nan 0.000 0.452 39 D N 3.894 124.072 120.400 -0.369 0.000 2.443 39 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 39 D C -0.521 175.353 176.300 -0.711 0.000 1.097 39 D CA 0.194 54.016 54.000 -0.297 0.000 0.865 39 D CB 0.920 41.708 40.800 -0.021 0.000 1.034 39 D HN 0.493 nan 8.370 nan 0.000 0.511 40 S N 3.340 118.711 115.700 -0.548 0.000 2.560 40 S HA 0.041 4.511 4.470 -0.000 0.000 0.284 40 S C 1.270 175.765 174.600 -0.175 0.000 1.327 40 S CA -0.182 57.775 58.200 -0.406 0.000 1.055 40 S CB 1.001 64.199 63.200 -0.002 0.000 0.868 40 S HN 0.543 nan 8.310 nan 0.000 0.506 41 K N 2.719 123.091 120.400 -0.047 0.000 2.044 41 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 41 K C 0.635 177.251 176.600 0.027 0.000 1.045 41 K CA 0.937 57.230 56.287 0.010 0.000 0.951 41 K CB 0.050 32.591 32.500 0.068 0.000 0.738 41 K HN 0.592 nan 8.250 nan 0.000 0.443 42 N N -1.344 117.389 118.700 0.054 0.000 2.241 42 N HA 0.157 4.897 4.740 -0.000 0.000 0.238 42 N C -0.106 175.436 175.510 0.053 0.000 1.244 42 N CA 0.729 53.806 53.050 0.045 0.000 0.880 42 N CB 1.829 40.344 38.487 0.047 0.000 1.179 42 N HN 0.415 nan 8.380 nan 0.000 0.513 43 G N 1.294 110.137 108.800 0.070 0.000 2.213 43 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.226 43 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.226 43 G C 0.054 175.038 174.900 0.141 0.000 0.992 43 G CA 0.089 45.242 45.100 0.088 0.000 0.632 43 G HN 0.422 nan 8.290 nan 0.000 0.511 44 E N 2.161 122.454 120.200 0.155 0.000 2.437 44 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 44 E C 0.486 177.245 176.600 0.264 0.000 1.030 44 E CA 0.769 57.273 56.400 0.174 0.000 0.934 44 E CB 0.182 29.972 29.700 0.150 0.000 0.943 44 E HN 0.744 nan 8.360 nan 0.000 0.444 45 T N 0.181 114.855 114.554 0.200 0.000 2.913 45 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 45 T C 0.667 175.453 174.700 0.144 0.000 1.008 45 T CA -0.783 61.446 62.100 0.215 0.000 1.067 45 T CB 0.523 69.469 68.868 0.131 0.000 0.996 45 T HN 0.451 nan 8.240 nan 0.000 0.513 46 F N 1.976 121.902 119.950 -0.041 0.000 2.333 46 F HA -0.061 4.466 4.527 0.000 0.000 0.300 46 F C 2.082 177.744 175.800 -0.231 0.000 1.083 46 F CA 1.437 59.233 58.000 -0.340 0.000 1.395 46 F CB -0.404 38.344 39.000 -0.419 0.000 1.056 46 F HN 0.789 nan 8.300 nan 0.000 0.529 47 D N -0.246 120.051 120.400 -0.172 0.000 2.221 47 D HA -0.221 4.419 4.640 -0.000 0.000 0.204 47 D C 1.411 177.552 176.300 -0.265 0.000 0.982 47 D CA 0.926 54.794 54.000 -0.220 0.000 0.857 47 D CB -0.520 40.229 40.800 -0.085 0.000 0.934 47 D HN 0.244 nan 8.370 nan 0.000 0.475 48 K N 0.045 120.314 120.400 -0.218 0.000 2.439 48 K HA -0.009 4.311 4.320 -0.000 0.000 0.197 48 K C 1.831 178.268 176.600 -0.271 0.000 1.041 48 K CA 0.455 56.630 56.287 -0.188 0.000 0.970 48 K CB -0.035 32.411 32.500 -0.090 0.000 0.773 48 K HN 0.290 nan 8.250 nan 0.000 0.479 49 Q N 0.017 119.535 119.800 -0.470 0.000 2.360 49 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 49 Q C 0.468 176.144 176.000 -0.539 0.000 0.915 49 Q CA 0.183 55.665 55.803 -0.535 0.000 0.943 49 Q CB 0.418 28.673 28.738 -0.805 0.000 1.064 49 Q HN 0.300 nan 8.270 nan 0.000 0.511 50 I N 1.962 122.226 120.570 -0.510 0.000 2.307 50 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 50 I C -0.447 175.504 176.117 -0.278 0.000 1.021 50 I CA -0.287 60.792 61.300 -0.369 0.000 1.224 50 I CB 0.723 38.531 38.000 -0.320 0.000 1.376 50 I HN -0.161 nan 8.210 nan 0.000 0.470 51 L N 6.721 127.779 121.223 -0.275 0.000 2.334 51 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 51 L C -0.468 176.207 176.870 -0.325 0.000 1.013 51 L CA -0.922 53.668 54.840 -0.417 0.000 0.816 51 L CB 0.996 42.747 42.059 -0.513 0.000 1.278 51 L HN 0.573 nan 8.230 nan 0.000 0.431 52 Y N 0.216 120.370 120.300 -0.242 0.000 3.589 52 Y HA -0.287 4.263 4.550 -0.000 0.000 0.218 52 Y C 0.414 175.881 175.900 -0.721 0.000 1.234 52 Y CA 0.249 58.009 58.100 -0.566 0.000 1.576 52 Y CB -2.070 36.181 38.460 -0.349 0.000 1.487 52 Y HN 0.592 nan 8.280 nan 0.000 0.616 53 H N 0.669 119.426 119.070 -0.522 0.000 2.685 53 H HA 0.366 4.921 4.556 -0.000 0.000 0.286 53 H C -0.882 174.335 175.328 -0.185 0.000 1.102 53 H CA -0.847 55.008 56.048 -0.322 0.000 1.254 53 H CB 0.394 30.055 29.762 -0.168 0.000 1.397 53 H HN 0.114 nan 8.280 nan 0.000 0.473 54 Y N 5.423 125.765 120.300 0.069 0.000 2.328 54 Y HA 0.220 4.770 4.550 -0.000 0.000 0.336 54 Y C -1.760 174.096 175.900 -0.073 0.000 0.960 54 Y CA -3.332 54.752 58.100 -0.027 0.000 1.134 54 Y CB 1.236 39.708 38.460 0.021 0.000 1.166 54 Y HN 0.621 nan 8.280 nan 0.000 0.464 55 P HA -0.215 nan 4.420 nan 0.000 0.216 55 P C 1.803 179.117 177.300 0.023 0.000 1.150 55 P CA 1.256 64.337 63.100 -0.031 0.000 0.843 55 P CB 0.394 32.067 31.700 -0.045 0.000 0.787 56 I N -1.191 119.410 120.570 0.050 0.000 2.454 56 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 56 I C 1.769 177.920 176.117 0.057 0.000 1.156 56 I CA 1.426 62.749 61.300 0.039 0.000 1.433 56 I CB -0.638 37.376 38.000 0.023 0.000 1.082 56 I HN -0.139 nan 8.210 nan 0.000 0.432 57 L N -0.088 121.193 121.223 0.096 0.000 2.418 57 L HA -0.002 4.338 4.340 -0.000 0.000 0.218 57 L C 1.432 178.343 176.870 0.070 0.000 1.125 57 L CA 0.774 55.669 54.840 0.090 0.000 0.835 57 L CB -0.607 41.526 42.059 0.123 0.000 0.953 57 L HN 0.425 nan 8.230 nan 0.000 0.454 58 N N 0.804 119.543 118.700 0.066 0.000 2.815 58 N HA -0.168 4.572 4.740 -0.000 0.000 0.247 58 N C -0.358 175.195 175.510 0.071 0.000 1.030 58 N CA 0.807 53.889 53.050 0.054 0.000 0.881 58 N CB -0.617 37.891 38.487 0.034 0.000 1.134 58 N HN 0.555 nan 8.380 nan 0.000 0.582 59 D N 1.049 121.508 120.400 0.098 0.000 2.414 59 D HA 0.225 4.865 4.640 -0.000 0.000 0.242 59 D C 0.028 176.427 176.300 0.165 0.000 1.129 59 D CA 0.570 54.623 54.000 0.089 0.000 0.885 59 D CB 0.849 41.674 40.800 0.042 0.000 1.198 59 D HN 0.106 nan 8.370 nan 0.000 0.437 60 K N 0.758 121.203 120.400 0.074 0.000 2.203 60 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 60 K C -0.698 175.881 176.600 -0.035 0.000 0.944 60 K CA -0.972 55.361 56.287 0.077 0.000 0.829 60 K CB 1.727 34.253 32.500 0.044 0.000 1.125 60 K HN 0.380 nan 8.250 nan 0.000 0.430 61 L N 1.602 122.803 121.223 -0.037 0.000 2.322 61 L HA 0.520 4.859 4.340 -0.000 0.000 0.281 61 L C -1.142 175.711 176.870 -0.028 0.000 1.014 61 L CA -0.092 54.694 54.840 -0.090 0.000 0.815 61 L CB 1.115 43.075 42.059 -0.166 0.000 1.247 61 L HN 0.579 nan 8.230 nan 0.000 0.421 62 K N 5.547 125.923 120.400 -0.041 0.000 2.471 62 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 62 K C -1.697 174.871 176.600 -0.052 0.000 0.938 62 K CA -0.478 55.787 56.287 -0.037 0.000 0.796 62 K CB 1.256 33.734 32.500 -0.037 0.000 1.161 62 K HN 0.706 nan 8.250 nan 0.000 0.425 63 I N 3.295 123.834 120.570 -0.052 0.000 2.465 63 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 63 I C 0.759 176.814 176.117 -0.103 0.000 1.014 63 I CA -0.943 60.312 61.300 -0.075 0.000 1.093 63 I CB 2.051 40.020 38.000 -0.052 0.000 1.267 63 I HN 0.808 nan 8.210 nan 0.000 0.431 64 G N 4.888 113.598 108.800 -0.150 0.000 2.494 64 G HA2 0.380 4.340 3.960 -0.000 0.000 0.270 64 G HA3 0.380 4.340 3.960 -0.000 0.000 0.270 64 G C -0.367 174.425 174.900 -0.179 0.000 1.423 64 G CA -0.544 44.442 45.100 -0.190 0.000 1.055 64 G HN 0.535 nan 8.290 nan 0.000 0.536 65 K N -1.444 118.839 120.400 -0.195 0.000 2.087 65 K HA 0.436 4.756 4.320 -0.000 0.000 0.255 65 K C -0.639 175.928 176.600 -0.055 0.000 0.988 65 K CA -0.591 55.600 56.287 -0.160 0.000 0.915 65 K CB 0.913 33.382 32.500 -0.051 0.000 1.043 65 K HN 0.260 nan 8.250 nan 0.000 0.457 66 F N -0.843 119.140 119.950 0.054 0.000 3.090 66 F HA -0.283 4.244 4.527 -0.000 0.000 0.282 66 F C -0.054 175.789 175.800 0.073 0.000 0.923 66 F CA -0.145 57.937 58.000 0.135 0.000 0.977 66 F CB -2.145 36.978 39.000 0.205 0.000 0.954 66 F HN 0.370 nan 8.300 nan 0.000 0.695 67 C N 0.279 119.633 119.300 0.090 0.000 2.398 67 C HA 0.658 5.118 4.460 -0.000 0.000 0.364 67 C C 0.906 175.891 174.990 -0.008 0.000 1.219 67 C CA -0.456 58.577 59.018 0.025 0.000 2.312 67 C CB 1.470 29.162 27.740 -0.079 0.000 2.428 67 C HN 0.454 nan 8.230 nan 0.000 0.564 68 S N 2.017 117.685 115.700 -0.054 0.000 2.530 68 S HA 0.597 5.066 4.470 -0.000 0.000 0.322 68 S C -0.704 173.765 174.600 -0.218 0.000 1.085 68 S CA -0.225 57.769 58.200 -0.343 0.000 1.096 68 S CB 0.382 63.549 63.200 -0.056 0.000 0.988 68 S HN 0.518 nan 8.310 nan 0.000 0.466 69 I N 2.765 123.044 120.570 -0.486 0.000 2.382 69 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 69 I C 0.884 176.981 176.117 -0.033 0.000 1.002 69 I CA -0.651 60.551 61.300 -0.163 0.000 1.135 69 I CB 1.599 39.444 38.000 -0.258 0.000 1.288 69 I HN 0.681 nan 8.210 nan 0.000 0.448 70 G N 6.532 115.400 108.800 0.114 0.000 2.562 70 G HA2 0.462 4.422 3.960 -0.000 0.000 0.275 70 G HA3 0.462 4.422 3.960 -0.000 0.000 0.275 70 G C -2.701 172.280 174.900 0.135 0.000 1.196 70 G CA -1.237 43.937 45.100 0.124 0.000 0.908 70 G HN 0.293 nan 8.290 nan 0.000 0.524 71 P HA 0.178 nan 4.420 nan 0.000 0.268 71 P C 0.875 178.283 177.300 0.181 0.000 1.204 71 P CA 1.202 64.305 63.100 0.004 0.000 0.768 71 P CB 1.073 32.753 31.700 -0.033 0.000 0.842 72 G N 1.498 110.496 108.800 0.331 0.000 2.199 72 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 72 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 72 G C 0.122 175.143 174.900 0.202 0.000 0.982 72 G CA -0.073 45.168 45.100 0.235 0.000 0.632 72 G HN 0.536 nan 8.290 nan 0.000 0.529 73 V N 2.480 122.555 119.914 0.269 0.000 2.681 73 V HA 0.390 4.509 4.120 -0.000 0.000 0.306 73 V C 1.174 177.336 176.094 0.113 0.000 1.077 73 V CA 1.331 63.744 62.300 0.188 0.000 1.224 73 V CB 0.650 32.613 31.823 0.234 0.000 0.879 73 V HN 0.929 nan 8.190 nan 0.000 0.494 74 T N 3.692 118.265 114.554 0.031 0.000 2.887 74 T HA 0.777 5.127 4.350 -0.000 0.000 0.288 74 T C -0.746 173.919 174.700 -0.058 0.000 1.021 74 T CA -0.742 61.325 62.100 -0.055 0.000 1.000 74 T CB 1.793 70.629 68.868 -0.053 0.000 1.034 74 T HN 0.323 nan 8.240 nan 0.000 0.467 75 I N 2.952 123.448 120.570 -0.125 0.000 2.382 75 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 75 I C -0.685 175.362 176.117 -0.118 0.000 1.002 75 I CA -1.186 60.048 61.300 -0.111 0.000 1.135 75 I CB 1.529 39.450 38.000 -0.132 0.000 1.288 75 I HN 0.482 nan 8.210 nan 0.000 0.448 76 I N 6.946 127.476 120.570 -0.066 0.000 2.304 76 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 76 I C 0.380 176.464 176.117 -0.055 0.000 1.018 76 I CA -0.350 60.947 61.300 -0.005 0.000 1.260 76 I CB 0.790 38.813 38.000 0.037 0.000 1.390 76 I HN 0.495 nan 8.210 nan 0.000 0.475 77 M N 4.544 124.099 119.600 -0.075 0.000 2.278 77 M HA 0.311 4.791 4.480 -0.000 0.000 0.227 77 M C 1.290 177.545 176.300 -0.075 0.000 1.138 77 M CA -0.327 54.889 55.300 -0.139 0.000 1.014 77 M CB 0.110 32.545 32.600 -0.275 0.000 1.289 77 M HN 0.359 nan 8.290 nan 0.000 0.567 78 N N 0.251 118.908 118.700 -0.072 0.000 2.461 78 N HA 0.013 4.753 4.740 -0.000 0.000 0.188 78 N C 1.297 176.776 175.510 -0.051 0.000 1.134 78 N CA 0.399 53.420 53.050 -0.047 0.000 0.878 78 N CB 0.110 38.590 38.487 -0.011 0.000 0.972 78 N HN 0.781 nan 8.380 nan 0.000 0.456 79 G N 0.302 109.030 108.800 -0.119 0.000 2.534 79 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 79 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 79 G C 1.252 176.131 174.900 -0.036 0.000 1.128 79 G CA 0.547 45.590 45.100 -0.095 0.000 0.784 79 G HN 0.298 nan 8.290 nan 0.000 0.542 80 A N 0.228 122.856 122.820 -0.319 0.000 2.308 80 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 80 A C 0.649 178.146 177.584 -0.144 0.000 1.216 80 A CA -0.467 51.284 52.037 -0.477 0.000 0.864 80 A CB -0.041 18.287 19.000 -1.120 0.000 0.902 80 A HN 0.225 nan 8.150 nan 0.000 0.499 81 N N 1.656 120.317 118.700 -0.065 0.000 2.458 81 N HA 0.060 4.800 4.740 -0.000 0.000 0.258 81 N C -0.319 175.251 175.510 0.101 0.000 1.219 81 N CA 0.561 53.621 53.050 0.017 0.000 0.902 81 N CB 0.080 38.569 38.487 0.004 0.000 1.076 81 N HN 0.474 nan 8.380 nan 0.000 0.455 82 H N 0.810 119.842 119.070 -0.065 0.000 2.505 82 H HA 0.169 4.725 4.556 -0.000 0.000 0.351 82 H C 0.485 175.800 175.328 -0.021 0.000 1.151 82 H CA -0.658 55.363 56.048 -0.044 0.000 1.339 82 H CB 1.618 31.353 29.762 -0.045 0.000 1.483 82 H HN 0.293 nan 8.280 nan 0.000 0.558 83 R N 2.090 122.640 120.500 0.083 0.000 2.522 83 R HA 0.006 4.346 4.340 -0.000 0.000 0.284 83 R C 0.043 176.393 176.300 0.083 0.000 1.032 83 R CA 0.381 56.519 56.100 0.064 0.000 1.049 83 R CB 0.326 30.653 30.300 0.045 0.000 0.956 83 R HN 0.668 nan 8.270 nan 0.000 0.422 84 M N 2.879 122.513 119.600 0.056 0.000 2.687 84 M HA 0.117 4.597 4.480 -0.000 0.000 0.413 84 M C 0.083 176.402 176.300 0.031 0.000 1.216 84 M CA -0.401 54.927 55.300 0.047 0.000 0.871 84 M CB 1.029 33.648 32.600 0.033 0.000 1.481 84 M HN 0.518 nan 8.290 nan 0.000 0.521 85 D N 0.599 121.017 120.400 0.029 0.000 2.347 85 D HA 0.107 4.747 4.640 -0.000 0.000 0.215 85 D C 0.858 177.170 176.300 0.020 0.000 0.976 85 D CA 0.967 54.979 54.000 0.020 0.000 0.884 85 D CB 0.481 41.290 40.800 0.015 0.000 0.915 85 D HN 0.442 nan 8.370 nan 0.000 0.526 86 G N 0.272 109.092 108.800 0.032 0.000 3.321 86 G HA2 0.241 4.201 3.960 -0.000 0.000 0.169 86 G HA3 0.241 4.201 3.960 -0.000 0.000 0.169 86 G C -0.999 173.935 174.900 0.057 0.000 1.153 86 G CA -0.071 45.049 45.100 0.034 0.000 1.007 86 G HN 0.182 nan 8.290 nan 0.000 0.668 87 S N 0.247 115.997 115.700 0.084 0.000 2.549 87 S HA 0.312 4.782 4.470 -0.000 0.000 0.286 87 S C 1.646 176.330 174.600 0.140 0.000 1.314 87 S CA 0.862 59.133 58.200 0.119 0.000 1.062 87 S CB 0.794 64.107 63.200 0.189 0.000 0.865 87 S HN 1.073 nan 8.310 nan 0.000 0.498 88 T N 2.735 117.368 114.554 0.132 0.000 3.148 88 T HA 0.080 4.430 4.350 -0.000 0.000 0.253 88 T C 0.395 175.245 174.700 0.250 0.000 1.134 88 T CA -0.032 62.178 62.100 0.182 0.000 1.051 88 T CB -0.514 68.421 68.868 0.111 0.000 0.959 88 T HN 0.653 nan 8.240 nan 0.000 0.525 89 Y N 4.359 124.654 120.300 -0.008 0.000 2.465 89 Y HA 0.315 4.865 4.550 -0.000 0.000 0.331 89 Y C -2.180 173.579 175.900 -0.236 0.000 1.102 89 Y CA -2.618 55.371 58.100 -0.184 0.000 1.358 89 Y CB 1.081 39.228 38.460 -0.522 0.000 1.213 89 Y HN 0.045 nan 8.280 nan 0.000 0.525 90 P HA 0.073 nan 4.420 nan 0.000 0.225 90 P C 0.098 177.263 177.300 -0.225 0.000 1.830 90 P CA 0.094 62.983 63.100 -0.352 0.000 1.051 90 P CB -0.510 30.931 31.700 -0.433 0.000 1.929 91 F N 2.020 121.967 119.950 -0.005 0.000 2.115 91 F HA -0.302 4.226 4.527 0.001 0.000 0.300 91 F C 2.466 178.501 175.800 0.391 0.000 1.092 91 F CA 1.944 60.048 58.000 0.174 0.000 1.245 91 F CB -1.295 37.511 39.000 -0.323 0.000 0.995 91 F HN 0.245 nan 8.300 nan 0.000 0.481 92 N N 1.636 120.552 118.700 0.360 0.000 2.192 92 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 92 N C 1.868 177.452 175.510 0.122 0.000 1.013 92 N CA 1.674 54.875 53.050 0.251 0.000 0.863 92 N CB -1.037 37.524 38.487 0.123 0.000 0.990 92 N HN 0.519 nan 8.380 nan 0.000 0.430 93 L N -0.908 120.264 121.223 -0.085 0.000 2.191 93 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 93 L C 1.174 177.796 176.870 -0.413 0.000 1.103 93 L CA 1.120 55.723 54.840 -0.395 0.000 0.769 93 L CB -0.222 41.375 42.059 -0.770 0.000 0.908 93 L HN -0.074 nan 8.230 nan 0.000 0.438 94 F N 0.331 120.386 119.950 0.175 0.000 2.765 94 F HA 0.347 4.874 4.527 -0.000 0.000 0.302 94 F C 1.786 177.637 175.800 0.086 0.000 1.111 94 F CA 0.365 58.452 58.000 0.145 0.000 1.359 94 F CB -0.357 38.782 39.000 0.231 0.000 1.097 94 F HN 0.245 nan 8.300 nan 0.000 0.577 95 G N 1.260 110.200 108.800 0.232 0.000 2.574 95 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.282 95 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.282 95 G C 0.393 175.338 174.900 0.074 0.000 1.257 95 G CA 0.271 45.455 45.100 0.140 0.000 0.956 95 G HN 0.478 nan 8.290 nan 0.000 0.560 96 N N -0.675 118.026 118.700 0.003 0.000 2.714 96 N HA -0.012 4.728 4.740 -0.000 0.000 0.250 96 N C 1.553 177.022 175.510 -0.068 0.000 1.117 96 N CA 2.599 55.605 53.050 -0.073 0.000 0.719 96 N CB -1.126 37.254 38.487 -0.178 0.000 1.081 96 N HN 2.439 nan 8.380 nan 0.000 0.557 97 G N -2.750 106.076 108.800 0.042 0.000 2.253 97 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.209 97 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.209 97 G C 0.586 175.655 174.900 0.281 0.000 0.997 97 G CA 0.113 45.277 45.100 0.106 0.000 0.640 97 G HN 0.235 nan 8.290 nan 0.000 0.496 98 W N 2.624 124.009 121.300 0.142 0.000 2.699 98 W HA 0.211 4.870 4.660 -0.001 0.000 0.249 98 W C 2.274 178.887 176.519 0.157 0.000 1.280 98 W CA 1.005 58.500 57.345 0.250 0.000 1.345 98 W CB -0.132 29.561 29.460 0.387 0.000 1.128 98 W HN 0.659 nan 8.180 nan 0.000 0.642 99 E N 1.633 121.995 120.200 0.271 0.000 2.338 99 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 99 E C 1.473 178.097 176.600 0.040 0.000 1.007 99 E CA 1.267 57.751 56.400 0.141 0.000 0.849 99 E CB -0.683 29.067 29.700 0.083 0.000 0.774 99 E HN 0.445 nan 8.360 nan 0.000 0.506 100 K N 0.380 120.747 120.400 -0.055 0.000 2.515 100 K HA -0.095 4.225 4.320 -0.000 0.000 0.196 100 K C 0.737 177.172 176.600 -0.276 0.000 1.038 100 K CA 0.909 57.076 56.287 -0.201 0.000 0.967 100 K CB -0.216 32.107 32.500 -0.296 0.000 0.780 100 K HN 0.136 nan 8.250 nan 0.000 0.483 101 H N 0.618 119.722 119.070 0.057 0.000 2.524 101 H HA 0.200 4.756 4.556 -0.000 0.000 0.299 101 H C -0.147 175.199 175.328 0.030 0.000 1.074 101 H CA -0.342 55.715 56.048 0.015 0.000 1.115 101 H CB -0.137 29.597 29.762 -0.047 0.000 1.522 101 H HN 0.224 nan 8.280 nan 0.000 0.543 102 M N 3.325 122.977 119.600 0.087 0.000 2.252 102 M HA 0.095 4.575 4.480 -0.000 0.000 0.348 102 M C -1.989 174.337 176.300 0.043 0.000 1.334 102 M CA -1.163 54.168 55.300 0.052 0.000 1.071 102 M CB 0.685 33.295 32.600 0.017 0.000 1.763 102 M HN -0.007 nan 8.290 nan 0.000 0.452 103 P HA 0.125 nan 4.420 nan 0.000 0.271 103 P C -1.277 176.032 177.300 0.014 0.000 1.216 103 P CA 0.088 63.202 63.100 0.024 0.000 0.776 103 P CB 0.394 32.102 31.700 0.014 0.000 0.881 104 K N 1.727 122.136 120.400 0.015 0.000 2.276 104 K HA 0.134 4.454 4.320 -0.000 0.000 0.259 104 K C 1.641 178.248 176.600 0.011 0.000 1.001 104 K CA -0.541 55.752 56.287 0.010 0.000 0.927 104 K CB 0.379 32.885 32.500 0.010 0.000 0.969 104 K HN 0.387 nan 8.250 nan 0.000 0.490 105 L N 1.423 122.652 121.223 0.010 0.000 2.081 105 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 105 L C 1.903 178.782 176.870 0.015 0.000 1.080 105 L CA 1.511 56.360 54.840 0.014 0.000 0.754 105 L CB -0.487 41.581 42.059 0.015 0.000 0.893 105 L HN 0.791 nan 8.230 nan 0.000 0.433 106 D N -1.111 119.297 120.400 0.012 0.000 2.378 106 D HA -0.184 4.456 4.640 -0.000 0.000 0.227 106 D C 1.636 177.943 176.300 0.013 0.000 1.012 106 D CA 0.788 54.795 54.000 0.012 0.000 0.905 106 D CB -0.068 40.738 40.800 0.010 0.000 0.895 106 D HN 0.398 nan 8.370 nan 0.000 0.532 107 Q N -0.465 119.343 119.800 0.014 0.000 2.319 107 Q HA 0.282 4.621 4.340 -0.000 0.000 0.209 107 Q C 0.256 176.267 176.000 0.018 0.000 0.884 107 Q CA -0.141 55.671 55.803 0.016 0.000 0.938 107 Q CB 0.964 29.713 28.738 0.018 0.000 1.098 107 Q HN 0.310 nan 8.270 nan 0.000 0.517 108 L N 2.358 123.592 121.223 0.018 0.000 2.312 108 L HA 0.335 4.674 4.340 -0.000 0.000 0.281 108 L C -2.144 174.737 176.870 0.018 0.000 1.070 108 L CA -2.213 52.639 54.840 0.020 0.000 0.805 108 L CB 0.552 42.624 42.059 0.022 0.000 1.174 108 L HN -0.153 nan 8.230 nan 0.000 0.434 109 P HA -0.003 nan 4.420 nan 0.000 0.262 109 P C -0.755 176.551 177.300 0.009 0.000 1.182 109 P CA -0.014 63.093 63.100 0.011 0.000 0.761 109 P CB 0.446 32.152 31.700 0.009 0.000 0.795 110 I N 3.041 123.615 120.570 0.007 0.000 2.382 110 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 110 I C 0.540 176.656 176.117 -0.002 0.000 1.007 110 I CA -0.700 60.604 61.300 0.005 0.000 1.142 110 I CB 0.848 38.854 38.000 0.010 0.000 1.289 110 I HN 0.205 nan 8.210 nan 0.000 0.453 111 K N 5.414 125.808 120.400 -0.010 0.000 2.404 111 K HA 0.520 4.840 4.320 -0.000 0.000 0.194 111 K C 0.685 177.274 176.600 -0.018 0.000 1.023 111 K CA 0.392 56.670 56.287 -0.016 0.000 1.094 111 K CB 0.038 32.524 32.500 -0.023 0.000 0.841 111 K HN 0.934 nan 8.250 nan 0.000 0.523 112 G N 1.438 110.228 108.800 -0.016 0.000 2.434 112 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.671 112 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.671 112 G C -1.639 173.245 174.900 -0.026 0.000 1.280 112 G CA -0.995 44.095 45.100 -0.017 0.000 0.975 112 G HN 0.052 nan 8.290 nan 0.000 0.510 113 D N 0.035 120.420 120.400 -0.026 0.000 2.329 113 D HA 0.570 5.210 4.640 -0.000 0.000 0.246 113 D C 0.356 176.622 176.300 -0.056 0.000 1.111 113 D CA 0.420 54.397 54.000 -0.038 0.000 0.941 113 D CB 1.141 41.927 40.800 -0.024 0.000 1.169 113 D HN 0.385 nan 8.370 nan 0.000 0.441 114 T N 1.307 115.813 114.554 -0.079 0.000 2.758 114 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 114 T C 0.185 174.841 174.700 -0.072 0.000 0.981 114 T CA -0.439 61.611 62.100 -0.082 0.000 0.965 114 T CB 0.334 69.135 68.868 -0.111 0.000 0.927 114 T HN 0.142 nan 8.240 nan 0.000 0.448 115 I N 4.667 125.198 120.570 -0.064 0.000 2.439 115 I HA 0.433 4.603 4.170 -0.000 0.000 0.283 115 I C -0.571 175.501 176.117 -0.076 0.000 1.023 115 I CA -0.660 60.602 61.300 -0.063 0.000 1.100 115 I CB 1.532 39.501 38.000 -0.052 0.000 1.238 115 I HN 0.458 nan 8.210 nan 0.000 0.445 116 I N 5.168 125.686 120.570 -0.086 0.000 2.336 116 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 116 I C 1.109 177.139 176.117 -0.146 0.000 0.991 116 I CA -0.159 61.077 61.300 -0.107 0.000 1.227 116 I CB 1.685 39.630 38.000 -0.091 0.000 1.366 116 I HN 0.624 nan 8.210 nan 0.000 0.466 117 G N 4.997 113.683 108.800 -0.189 0.000 2.514 117 G HA2 0.159 4.119 3.960 -0.000 0.000 0.245 117 G HA3 0.159 4.119 3.960 -0.000 0.000 0.245 117 G C -0.317 174.352 174.900 -0.386 0.000 1.488 117 G CA -0.460 44.476 45.100 -0.274 0.000 1.063 117 G HN 0.654 nan 8.290 nan 0.000 0.557 118 N N -0.740 117.559 118.700 -0.668 0.000 2.466 118 N HA 0.397 5.137 4.740 -0.000 0.000 0.294 118 N C -0.475 174.536 175.510 -0.831 0.000 1.129 118 N CA -0.266 52.239 53.050 -0.910 0.000 0.931 118 N CB 1.452 38.811 38.487 -1.881 0.000 1.193 118 N HN 0.513 nan 8.380 nan 0.000 0.500 119 D N -0.402 119.716 120.400 -0.470 0.000 2.772 119 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 119 D C -1.350 174.884 176.300 -0.109 0.000 1.143 119 D CA 0.491 54.398 54.000 -0.154 0.000 0.700 119 D CB -0.759 39.983 40.800 -0.097 0.000 1.076 119 D HN 0.169 nan 8.370 nan 0.000 0.430 120 V N 0.944 120.790 119.914 -0.114 0.000 2.427 120 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 120 V C 0.197 176.348 176.094 0.095 0.000 1.034 120 V CA -0.737 61.528 62.300 -0.059 0.000 0.893 120 V CB 1.509 33.255 31.823 -0.130 0.000 0.982 120 V HN 0.313 nan 8.190 nan 0.000 0.452 121 W N 7.199 128.457 121.300 -0.069 0.000 2.294 121 W HA 0.609 5.269 4.660 -0.000 0.000 0.314 121 W C -1.125 175.359 176.519 -0.059 0.000 1.044 121 W CA -1.591 55.725 57.345 -0.048 0.000 1.284 121 W CB 0.864 30.324 29.460 0.001 0.000 1.231 121 W HN 0.273 nan 8.180 nan 0.000 0.419 122 I N 6.789 127.379 120.570 0.032 0.000 2.330 122 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 122 I C 1.164 177.179 176.117 -0.170 0.000 1.001 122 I CA -0.529 60.683 61.300 -0.147 0.000 1.193 122 I CB 0.243 38.212 38.000 -0.050 0.000 1.345 122 I HN 0.576 nan 8.210 nan 0.000 0.461 123 G N 5.169 113.739 108.800 -0.384 0.000 2.651 123 G HA2 0.127 4.087 3.960 -0.000 0.000 0.260 123 G HA3 0.127 4.087 3.960 -0.000 0.000 0.260 123 G C 0.066 174.945 174.900 -0.035 0.000 1.216 123 G CA -0.574 44.376 45.100 -0.251 0.000 0.913 123 G HN 0.672 nan 8.290 nan 0.000 0.535 124 K N 0.081 120.504 120.400 0.037 0.000 2.524 124 K HA -0.032 4.288 4.320 -0.000 0.000 0.279 124 K C -0.068 176.553 176.600 0.036 0.000 0.993 124 K CA 0.628 56.953 56.287 0.063 0.000 1.030 124 K CB 0.123 32.663 32.500 0.067 0.000 0.891 124 K HN 0.510 nan 8.250 nan 0.000 0.488 125 D N 0.754 121.192 120.400 0.064 0.000 3.012 125 D HA -0.168 4.472 4.640 -0.000 0.000 0.222 125 D C -0.401 175.913 176.300 0.022 0.000 1.167 125 D CA 0.754 54.783 54.000 0.048 0.000 0.854 125 D CB -1.265 39.555 40.800 0.034 0.000 1.107 125 D HN 0.239 nan 8.370 nan 0.000 0.421 126 V N 0.444 120.365 119.914 0.012 0.000 2.740 126 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 126 V C 1.017 177.112 176.094 0.002 0.000 1.054 126 V CA -0.144 62.148 62.300 -0.013 0.000 1.106 126 V CB 1.765 33.564 31.823 -0.041 0.000 0.957 126 V HN -0.036 nan 8.190 nan 0.000 0.486 127 V N 5.647 125.554 119.914 -0.012 0.000 2.417 127 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 127 V C -0.176 175.904 176.094 -0.023 0.000 1.024 127 V CA -0.594 61.699 62.300 -0.011 0.000 0.861 127 V CB 1.664 33.482 31.823 -0.008 0.000 0.985 127 V HN 0.545 nan 8.190 nan 0.000 0.436 128 I N 5.845 126.400 120.570 -0.026 0.000 2.312 128 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 128 I C 0.150 176.242 176.117 -0.041 0.000 1.008 128 I CA -0.332 60.945 61.300 -0.037 0.000 1.226 128 I CB 1.431 39.407 38.000 -0.040 0.000 1.371 128 I HN 0.461 nan 8.210 nan 0.000 0.468 129 M N 7.730 127.306 119.600 -0.040 0.000 2.267 129 M HA 0.443 4.923 4.480 -0.000 0.000 0.303 129 M C -2.212 174.059 176.300 -0.049 0.000 1.164 129 M CA -2.459 52.818 55.300 -0.039 0.000 1.060 129 M CB 0.064 32.643 32.600 -0.036 0.000 1.455 129 M HN 0.112 nan 8.290 nan 0.000 0.483 130 P HA 0.211 nan 4.420 nan 0.000 0.268 130 P C 0.611 177.880 177.300 -0.052 0.000 1.205 130 P CA 0.645 63.710 63.100 -0.059 0.000 0.771 130 P CB 0.361 32.029 31.700 -0.054 0.000 0.858 131 G N 0.630 109.396 108.800 -0.057 0.000 2.159 131 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.256 131 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.256 131 G C 0.081 174.955 174.900 -0.044 0.000 0.977 131 G CA -0.187 44.885 45.100 -0.045 0.000 0.652 131 G HN 0.528 nan 8.290 nan 0.000 0.531 132 V N 1.447 121.331 119.914 -0.050 0.000 2.649 132 V HA 0.538 4.658 4.120 -0.000 0.000 0.292 132 V C 0.137 176.200 176.094 -0.051 0.000 1.055 132 V CA -0.288 61.983 62.300 -0.048 0.000 1.023 132 V CB 1.631 33.424 31.823 -0.051 0.000 0.992 132 V HN 0.247 nan 8.190 nan 0.000 0.480 133 K N 5.505 125.877 120.400 -0.047 0.000 2.292 133 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 133 K C -0.976 175.589 176.600 -0.057 0.000 0.940 133 K CA -0.351 55.906 56.287 -0.051 0.000 0.811 133 K CB 2.245 34.721 32.500 -0.040 0.000 1.120 133 K HN 0.471 nan 8.250 nan 0.000 0.428 134 I N 1.662 122.188 120.570 -0.073 0.000 2.410 134 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 134 I C 0.828 176.881 176.117 -0.108 0.000 1.009 134 I CA -0.849 60.400 61.300 -0.086 0.000 1.111 134 I CB 1.990 39.934 38.000 -0.094 0.000 1.262 134 I HN 0.609 nan 8.210 nan 0.000 0.443 135 G N 4.182 112.922 108.800 -0.100 0.000 2.634 135 G HA2 0.112 4.072 3.960 -0.000 0.000 0.255 135 G HA3 0.112 4.072 3.960 -0.000 0.000 0.255 135 G C -0.259 174.515 174.900 -0.210 0.000 1.205 135 G CA -0.453 44.579 45.100 -0.113 0.000 0.884 135 G HN 0.545 nan 8.290 nan 0.000 0.549 136 D N -0.377 119.871 120.400 -0.254 0.000 2.472 136 D HA 0.300 4.940 4.640 -0.000 0.000 0.237 136 D C 1.476 177.366 176.300 -0.682 0.000 1.141 136 D CA 1.688 55.401 54.000 -0.478 0.000 0.875 136 D CB 0.887 41.457 40.800 -0.383 0.000 1.192 136 D HN 0.865 nan 8.370 nan 0.000 0.450 137 G N 0.849 109.202 108.800 -0.745 0.000 2.189 137 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.267 137 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.267 137 G C 0.566 175.179 174.900 -0.479 0.000 0.975 137 G CA 0.498 45.056 45.100 -0.902 0.000 0.644 137 G HN 0.861 nan 8.290 nan 0.000 0.537 138 A N -0.534 122.096 122.820 -0.317 0.000 2.406 138 A HA 0.694 5.014 4.320 -0.000 0.000 0.243 138 A C 0.367 177.904 177.584 -0.078 0.000 1.082 138 A CA 0.386 52.328 52.037 -0.157 0.000 0.786 138 A CB 0.390 19.307 19.000 -0.138 0.000 1.029 138 A HN 0.873 nan 8.150 nan 0.000 0.495 139 I N 1.148 121.673 120.570 -0.075 0.000 2.436 139 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 139 I C -0.955 175.037 176.117 -0.209 0.000 1.010 139 I CA -0.656 60.575 61.300 -0.116 0.000 1.098 139 I CB 2.099 40.061 38.000 -0.062 0.000 1.266 139 I HN 0.272 nan 8.210 nan 0.000 0.434 140 V N 5.616 125.352 119.914 -0.298 0.000 2.384 140 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 140 V C 0.601 176.466 176.094 -0.383 0.000 1.020 140 V CA -0.710 61.430 62.300 -0.267 0.000 0.850 140 V CB 1.438 33.145 31.823 -0.193 0.000 0.987 140 V HN 0.845 nan 8.190 nan 0.000 0.436 141 A N 4.233 126.873 122.820 -0.300 0.000 2.483 141 A HA 0.649 4.969 4.320 -0.000 0.000 0.238 141 A C 0.977 178.417 177.584 -0.241 0.000 1.070 141 A CA 0.361 52.218 52.037 -0.301 0.000 0.770 141 A CB 0.161 19.049 19.000 -0.186 0.000 1.008 141 A HN 1.570 nan 8.150 nan 0.000 0.497 142 A N 2.306 124.992 122.820 -0.222 0.000 2.609 142 A HA 0.231 4.551 4.320 -0.000 0.000 0.232 142 A C 1.085 178.621 177.584 -0.079 0.000 1.041 142 A CA 0.786 52.752 52.037 -0.118 0.000 0.753 142 A CB -0.430 18.534 19.000 -0.060 0.000 0.966 142 A HN 1.350 nan 8.150 nan 0.000 0.510 143 N N -0.406 118.263 118.700 -0.050 0.000 2.828 143 N HA -0.161 4.578 4.740 -0.000 0.000 0.248 143 N C -0.003 175.481 175.510 -0.042 0.000 1.044 143 N CA 1.170 54.200 53.050 -0.033 0.000 0.851 143 N CB -1.493 36.980 38.487 -0.023 0.000 1.136 143 N HN 0.655 nan 8.380 nan 0.000 0.572 144 S N 0.410 116.073 115.700 -0.062 0.000 2.579 144 S HA 0.324 4.794 4.470 -0.000 0.000 0.275 144 S C 0.645 175.217 174.600 -0.046 0.000 1.345 144 S CA -0.269 57.894 58.200 -0.062 0.000 1.031 144 S CB 2.111 65.260 63.200 -0.085 0.000 0.892 144 S HN 0.125 nan 8.310 nan 0.000 0.529 145 V N 3.415 123.304 119.914 -0.041 0.000 2.349 145 V HA 0.281 4.400 4.120 -0.000 0.000 0.284 145 V C -0.453 175.618 176.094 -0.039 0.000 1.014 145 V CA -0.647 61.632 62.300 -0.035 0.000 0.826 145 V CB 1.442 33.248 31.823 -0.027 0.000 1.009 145 V HN 0.657 nan 8.190 nan 0.000 0.431 146 V N 6.419 126.308 119.914 -0.042 0.000 2.364 146 V HA 0.226 4.346 4.120 -0.000 0.000 0.272 146 V C 0.842 176.911 176.094 -0.041 0.000 1.036 146 V CA 0.123 62.395 62.300 -0.045 0.000 0.880 146 V CB 1.354 33.145 31.823 -0.053 0.000 0.991 146 V HN 0.789 nan 8.190 nan 0.000 0.460 147 V N 2.042 121.934 119.914 -0.038 0.000 3.572 147 V HA 0.433 4.553 4.120 -0.000 0.000 0.260 147 V C 0.566 176.640 176.094 -0.033 0.000 1.324 147 V CA 0.236 62.515 62.300 -0.035 0.000 1.068 147 V CB -0.210 31.594 31.823 -0.031 0.000 0.837 147 V HN 0.668 nan 8.190 nan 0.000 0.450 148 K N 0.786 121.167 120.400 -0.033 0.000 2.352 148 K HA 0.539 4.859 4.320 -0.000 0.000 0.240 148 K C -1.175 175.405 176.600 -0.034 0.000 1.017 148 K CA -0.866 55.403 56.287 -0.030 0.000 0.851 148 K CB 1.112 33.597 32.500 -0.026 0.000 1.261 148 K HN 0.026 nan 8.250 nan 0.000 0.451 149 D N 0.934 121.316 120.400 -0.030 0.000 2.382 149 D HA 0.155 4.795 4.640 -0.000 0.000 0.240 149 D C -0.280 176.000 176.300 -0.033 0.000 1.146 149 D CA 0.332 54.312 54.000 -0.033 0.000 0.897 149 D CB 0.493 41.277 40.800 -0.026 0.000 1.197 149 D HN 0.260 nan 8.370 nan 0.000 0.432 150 I N 1.215 121.761 120.570 -0.041 0.000 2.436 150 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 150 I C 0.437 176.532 176.117 -0.036 0.000 1.010 150 I CA -0.921 60.354 61.300 -0.041 0.000 1.098 150 I CB 1.782 39.748 38.000 -0.058 0.000 1.266 150 I HN 0.308 nan 8.210 nan 0.000 0.434 151 A N 7.735 130.544 122.820 -0.018 0.000 2.327 151 A HA 0.551 4.871 4.320 -0.000 0.000 0.255 151 A C -2.466 175.120 177.584 0.003 0.000 1.099 151 A CA -1.154 50.884 52.037 0.002 0.000 0.801 151 A CB -0.440 18.573 19.000 0.022 0.000 1.062 151 A HN 0.406 nan 8.150 nan 0.000 0.496 152 P HA 0.196 nan 4.420 nan 0.000 0.268 152 P C -0.692 176.697 177.300 0.148 0.000 1.205 152 P CA 0.671 63.800 63.100 0.048 0.000 0.771 152 P CB -0.115 31.681 31.700 0.161 0.000 0.858 153 Y N -1.529 118.800 120.300 0.048 0.000 4.079 153 Y HA -0.233 4.317 4.550 -0.000 0.000 0.223 153 Y C 0.688 176.573 175.900 -0.025 0.000 1.155 153 Y CA 0.161 58.290 58.100 0.049 0.000 1.805 153 Y CB -1.565 36.987 38.460 0.154 0.000 1.571 153 Y HN 0.354 nan 8.280 nan 0.000 0.654 154 M N 0.439 120.062 119.600 0.038 0.000 2.274 154 M HA 0.347 4.827 4.480 -0.000 0.000 0.344 154 M C 0.059 176.332 176.300 -0.045 0.000 1.161 154 M CA -0.757 54.541 55.300 -0.005 0.000 1.126 154 M CB 1.161 33.752 32.600 -0.015 0.000 1.522 154 M HN 0.248 nan 8.290 nan 0.000 0.461 155 L N 2.574 123.763 121.223 -0.056 0.000 2.275 155 L HA 0.731 5.071 4.340 -0.000 0.000 0.288 155 L C -0.736 176.091 176.870 -0.072 0.000 1.046 155 L CA 0.051 54.846 54.840 -0.075 0.000 0.805 155 L CB 0.862 42.878 42.059 -0.071 0.000 1.193 155 L HN 0.769 nan 8.230 nan 0.000 0.426 156 A N 3.213 125.977 122.820 -0.093 0.000 2.454 156 A HA 0.992 5.312 4.320 -0.000 0.000 0.302 156 A C -0.401 177.122 177.584 -0.101 0.000 1.079 156 A CA 0.013 52.000 52.037 -0.083 0.000 0.731 156 A CB 1.627 20.581 19.000 -0.077 0.000 1.299 156 A HN 1.123 nan 8.150 nan 0.000 0.413 157 G N -1.131 107.620 108.800 -0.081 0.000 2.646 157 G HA2 0.862 4.822 3.960 -0.000 0.000 0.291 157 G HA3 0.862 4.822 3.960 -0.000 0.000 0.291 157 G C -0.140 174.724 174.900 -0.061 0.000 1.445 157 G CA 0.314 45.364 45.100 -0.083 0.000 0.814 157 G HN 2.568 nan 8.290 nan 0.000 0.495 158 G N -0.174 108.591 108.800 -0.058 0.000 2.498 158 G HA2 0.364 4.324 3.960 -0.000 0.000 0.651 158 G HA3 0.364 4.324 3.960 -0.000 0.000 0.651 158 G C -1.167 173.709 174.900 -0.040 0.000 1.284 158 G CA -0.045 45.029 45.100 -0.044 0.000 0.950 158 G HN 1.694 nan 8.290 nan 0.000 0.511 159 N N 1.288 119.969 118.700 -0.032 0.000 2.609 159 N HA 0.575 5.315 4.740 -0.000 0.000 0.268 159 N C -1.948 173.548 175.510 -0.025 0.000 1.106 159 N CA -1.087 51.946 53.050 -0.028 0.000 0.823 159 N CB 1.360 39.832 38.487 -0.024 0.000 1.263 159 N HN 0.686 nan 8.380 nan 0.000 0.533 160 P HA 0.398 nan 4.420 nan 0.000 0.276 160 P C -0.709 176.571 177.300 -0.033 0.000 1.244 160 P CA -0.618 62.465 63.100 -0.029 0.000 0.801 160 P CB 0.819 32.503 31.700 -0.027 0.000 1.006 161 A N 2.316 125.113 122.820 -0.039 0.000 2.454 161 A HA 0.260 4.580 4.320 -0.000 0.000 0.260 161 A C 0.085 177.644 177.584 -0.040 0.000 1.106 161 A CA -0.216 51.794 52.037 -0.045 0.000 0.780 161 A CB -0.894 18.073 19.000 -0.055 0.000 1.044 161 A HN 0.679 nan 8.150 nan 0.000 0.498 162 N N 1.058 119.734 118.700 -0.040 0.000 2.335 162 N HA 0.374 5.114 4.740 -0.000 0.000 0.304 162 N C -1.058 174.429 175.510 -0.037 0.000 1.135 162 N CA -0.727 52.303 53.050 -0.034 0.000 0.817 162 N CB 1.367 39.838 38.487 -0.027 0.000 1.294 162 N HN 0.719 nan 8.380 nan 0.000 0.497 163 E N 0.994 121.175 120.200 -0.031 0.000 2.324 163 E HA 0.074 4.424 4.350 -0.000 0.000 0.271 163 E C 0.341 176.924 176.600 -0.027 0.000 1.028 163 E CA 0.137 56.519 56.400 -0.030 0.000 0.890 163 E CB 0.961 30.648 29.700 -0.020 0.000 1.004 163 E HN 0.490 nan 8.360 nan 0.000 0.431 164 I N 2.955 123.505 120.570 -0.033 0.000 2.512 164 I HA -0.033 4.137 4.170 -0.000 0.000 0.247 164 I C 0.685 176.789 176.117 -0.022 0.000 1.094 164 I CA 0.708 61.991 61.300 -0.029 0.000 1.427 164 I CB 0.148 38.126 38.000 -0.036 0.000 1.149 164 I HN 0.463 nan 8.210 nan 0.000 0.438 165 K N 0.264 120.649 120.400 -0.025 0.000 2.597 165 K HA 0.347 4.667 4.320 -0.000 0.000 0.282 165 K C -1.301 175.286 176.600 -0.021 0.000 0.975 165 K CA -0.816 55.460 56.287 -0.018 0.000 0.867 165 K CB 1.102 33.590 32.500 -0.019 0.000 1.465 165 K HN -0.140 nan 8.250 nan 0.000 0.417 166 Q N 1.434 121.231 119.800 -0.006 0.000 2.337 166 Q HA 0.093 4.433 4.340 -0.000 0.000 0.270 166 Q C 0.531 176.496 176.000 -0.058 0.000 1.002 166 Q CA 0.119 55.922 55.803 0.000 0.000 0.888 166 Q CB 1.024 29.783 28.738 0.036 0.000 1.222 166 Q HN 0.484 nan 8.270 nan 0.000 0.400 167 R N 1.388 121.801 120.500 -0.145 0.000 2.075 167 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 167 R C 0.028 176.029 176.300 -0.499 0.000 1.126 167 R CA 1.153 56.995 56.100 -0.430 0.000 0.963 167 R CB 0.191 30.043 30.300 -0.746 0.000 0.858 167 R HN 0.377 nan 8.270 nan 0.000 0.435 168 F N 0.037 120.024 119.950 0.063 0.000 2.664 168 F HA 0.159 4.686 4.527 -0.000 0.000 0.329 168 F C -0.034 175.770 175.800 0.007 0.000 1.090 168 F CA -2.156 55.854 58.000 0.016 0.000 0.978 168 F CB 0.367 39.344 39.000 -0.038 0.000 1.378 168 F HN -0.049 nan 8.300 nan 0.000 0.495 169 D N 1.003 121.528 120.400 0.210 0.000 2.423 169 D HA -0.045 4.595 4.640 -0.000 0.000 0.238 169 D C 0.608 176.961 176.300 0.088 0.000 1.142 169 D CA -0.131 53.933 54.000 0.108 0.000 0.884 169 D CB 1.161 42.002 40.800 0.070 0.000 1.199 169 D HN 0.388 nan 8.370 nan 0.000 0.438 170 Q N 1.410 121.249 119.800 0.064 0.000 2.173 170 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 170 Q C 1.371 177.392 176.000 0.036 0.000 0.989 170 Q CA 1.924 57.760 55.803 0.055 0.000 0.872 170 Q CB -0.353 28.412 28.738 0.044 0.000 0.909 170 Q HN 0.718 nan 8.270 nan 0.000 0.420 171 D N -1.339 119.075 120.400 0.023 0.000 2.123 171 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 171 D C 1.597 177.886 176.300 -0.019 0.000 0.976 171 D CA 1.527 55.530 54.000 0.005 0.000 0.831 171 D CB 0.253 41.055 40.800 0.003 0.000 0.974 171 D HN 0.140 nan 8.370 nan 0.000 0.469 172 T N 0.060 114.595 114.554 -0.033 0.000 2.788 172 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 172 T C 1.973 176.590 174.700 -0.138 0.000 1.044 172 T CA 0.724 62.763 62.100 -0.103 0.000 1.139 172 T CB -0.201 68.580 68.868 -0.144 0.000 0.867 172 T HN 0.193 nan 8.240 nan 0.000 0.454 173 I N 1.496 122.019 120.570 -0.079 0.000 2.179 173 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 173 I C 2.386 178.482 176.117 -0.035 0.000 1.088 173 I CA 1.033 62.263 61.300 -0.117 0.000 1.357 173 I CB -0.369 37.654 38.000 0.038 0.000 1.051 173 I HN 0.191 nan 8.210 nan 0.000 0.409 174 N N 0.739 119.443 118.700 0.007 0.000 2.166 174 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 174 N C 1.823 177.340 175.510 0.010 0.000 1.019 174 N CA 1.237 54.304 53.050 0.029 0.000 0.856 174 N CB -0.317 38.186 38.487 0.026 0.000 0.993 174 N HN 0.496 nan 8.380 nan 0.000 0.426 175 Q N 0.289 120.075 119.800 -0.022 0.000 2.079 175 Q HA 0.008 4.348 4.340 -0.000 0.000 0.200 175 Q C 2.167 178.143 176.000 -0.040 0.000 0.974 175 Q CA 0.798 56.584 55.803 -0.029 0.000 0.840 175 Q CB -0.114 28.597 28.738 -0.044 0.000 0.898 175 Q HN 0.347 nan 8.270 nan 0.000 0.430 176 L N 0.284 121.464 121.223 -0.072 0.000 2.056 176 L HA -0.182 4.157 4.340 -0.000 0.000 0.207 176 L C 2.243 179.117 176.870 0.006 0.000 1.078 176 L CA 0.893 55.699 54.840 -0.057 0.000 0.749 176 L CB -0.312 41.661 42.059 -0.144 0.000 0.901 176 L HN 0.245 nan 8.230 nan 0.000 0.433 177 L N -0.511 120.779 121.223 0.112 0.000 2.141 177 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 177 L C 2.181 179.081 176.870 0.051 0.000 1.094 177 L CA 0.991 55.933 54.840 0.170 0.000 0.763 177 L CB -0.497 41.684 42.059 0.203 0.000 0.908 177 L HN 0.299 nan 8.230 nan 0.000 0.437 178 D N 0.776 121.186 120.400 0.016 0.000 2.117 178 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 178 D C 1.998 178.280 176.300 -0.029 0.000 0.982 178 D CA 1.386 55.390 54.000 0.005 0.000 0.828 178 D CB 0.110 40.918 40.800 0.013 0.000 0.967 178 D HN 0.450 nan 8.370 nan 0.000 0.464 179 I N -2.092 118.433 120.570 -0.076 0.000 2.852 179 I HA 0.161 4.331 4.170 -0.000 0.000 0.264 179 I C 0.070 176.004 176.117 -0.305 0.000 1.179 179 I CA 0.142 61.407 61.300 -0.057 0.000 1.480 179 I CB -0.261 37.777 38.000 0.063 0.000 1.111 179 I HN -0.213 nan 8.210 nan 0.000 0.441 180 K N 2.456 122.443 120.400 -0.689 0.000 4.007 180 K HA -0.205 4.115 4.320 -0.000 0.000 0.279 180 K C 0.602 176.208 176.600 -1.656 0.000 0.919 180 K CA 0.751 56.150 56.287 -1.480 0.000 0.800 180 K CB -1.404 30.635 32.500 -0.768 0.000 1.572 180 K HN 0.851 nan 8.250 nan 0.000 0.443 181 W N 0.503 120.739 121.300 -1.773 0.000 2.392 181 W HA -0.226 4.434 4.660 0.000 0.000 0.279 181 W C 1.171 176.981 176.519 -1.183 0.000 1.225 181 W CA 1.255 57.320 57.345 -2.132 0.000 1.233 181 W CB -1.057 27.342 29.460 -1.767 0.000 1.122 181 W HN 0.616 nan 8.180 nan 0.000 0.561 182 W N 2.018 122.648 121.300 -1.118 0.000 2.468 182 W HA -0.031 4.629 4.660 -0.000 0.000 0.262 182 W C 1.132 177.577 176.519 -0.124 0.000 1.241 182 W CA 1.133 58.048 57.345 -0.717 0.000 1.232 182 W CB -1.770 27.206 29.460 -0.806 0.000 1.124 182 W HN -0.231 nan 8.180 nan 0.000 0.597 183 N N -0.776 117.839 118.700 -0.142 0.000 2.280 183 N HA -0.011 4.729 4.740 -0.000 0.000 0.192 183 N C -0.108 175.542 175.510 0.234 0.000 1.109 183 N CA -0.035 53.079 53.050 0.106 0.000 0.855 183 N CB -0.364 38.160 38.487 0.062 0.000 0.974 183 N HN -0.001 nan 8.380 nan 0.000 0.482 184 W N 2.376 123.715 121.300 0.065 0.000 2.137 184 W HA 0.236 4.896 4.660 -0.000 0.000 0.344 184 W C -1.731 174.856 176.519 0.112 0.000 1.286 184 W CA -2.158 55.230 57.345 0.071 0.000 1.240 184 W CB -0.961 28.545 29.460 0.077 0.000 1.141 184 W HN -0.058 nan 8.180 nan 0.000 0.579 185 P HA -0.121 nan 4.420 nan 0.000 0.265 185 P C 1.007 178.454 177.300 0.244 0.000 1.187 185 P CA 0.098 63.327 63.100 0.215 0.000 0.766 185 P CB 0.529 32.299 31.700 0.117 0.000 0.820 186 I N 2.744 123.449 120.570 0.224 0.000 2.493 186 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 186 I C 1.646 177.855 176.117 0.154 0.000 1.160 186 I CA 1.607 63.039 61.300 0.220 0.000 1.445 186 I CB -0.548 37.594 38.000 0.236 0.000 1.086 186 I HN 0.395 nan 8.210 nan 0.000 0.433 187 D N 0.312 120.783 120.400 0.117 0.000 2.224 187 D HA -0.190 4.450 4.640 -0.000 0.000 0.205 187 D C 1.979 178.311 176.300 0.053 0.000 0.965 187 D CA 1.091 55.135 54.000 0.073 0.000 0.852 187 D CB -0.286 40.544 40.800 0.050 0.000 0.947 187 D HN 0.298 nan 8.370 nan 0.000 0.494 188 I N 1.300 121.909 120.570 0.066 0.000 2.333 188 I HA -0.093 4.077 4.170 -0.000 0.000 0.246 188 I C 2.763 178.971 176.117 0.151 0.000 1.106 188 I CA 0.279 61.594 61.300 0.025 0.000 1.411 188 I CB -0.787 37.162 38.000 -0.085 0.000 1.082 188 I HN 0.012 nan 8.210 nan 0.000 0.420 189 I N 1.236 121.976 120.570 0.283 0.000 2.151 189 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 189 I C 2.190 178.352 176.117 0.073 0.000 1.080 189 I CA 1.427 62.873 61.300 0.242 0.000 1.339 189 I CB -0.623 37.489 38.000 0.187 0.000 1.039 189 I HN 0.258 nan 8.210 nan 0.000 0.409 190 N N 0.924 119.662 118.700 0.062 0.000 2.205 190 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 190 N C 1.586 177.098 175.510 0.003 0.000 1.015 190 N CA 1.220 54.283 53.050 0.022 0.000 0.862 190 N CB -0.247 38.264 38.487 0.038 0.000 0.986 190 N HN 0.490 nan 8.380 nan 0.000 0.429 191 E N -0.369 119.835 120.200 0.008 0.000 2.427 191 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 191 E C 0.273 176.859 176.600 -0.022 0.000 1.028 191 E CA 0.362 56.753 56.400 -0.015 0.000 0.864 191 E CB 0.160 29.842 29.700 -0.030 0.000 0.813 191 E HN 0.317 nan 8.360 nan 0.000 0.514 192 N N -0.146 118.547 118.700 -0.011 0.000 2.240 192 N HA 0.165 4.905 4.740 -0.000 0.000 0.240 192 N C 0.967 176.418 175.510 -0.099 0.000 1.277 192 N CA 0.049 53.091 53.050 -0.013 0.000 0.873 192 N CB 0.786 39.339 38.487 0.109 0.000 1.222 192 N HN 0.101 nan 8.380 nan 0.000 0.507 193 I N 0.728 121.220 120.570 -0.130 0.000 2.315 193 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 193 I C 1.586 177.584 176.117 -0.198 0.000 1.117 193 I CA 1.184 62.352 61.300 -0.220 0.000 1.404 193 I CB 0.120 38.018 38.000 -0.169 0.000 1.071 193 I HN -0.066 nan 8.210 nan 0.000 0.419 194 D N 0.957 121.281 120.400 -0.128 0.000 2.178 194 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 194 D C 2.102 178.329 176.300 -0.123 0.000 0.974 194 D CA 1.095 55.030 54.000 -0.108 0.000 0.841 194 D CB -0.050 40.706 40.800 -0.073 0.000 0.953 194 D HN 0.350 nan 8.370 nan 0.000 0.478 195 K N 0.072 120.395 120.400 -0.127 0.000 2.243 195 K HA 0.078 4.398 4.320 -0.000 0.000 0.201 195 K C 2.196 178.677 176.600 -0.200 0.000 1.051 195 K CA 0.175 56.388 56.287 -0.124 0.000 0.970 195 K CB 0.348 32.803 32.500 -0.074 0.000 0.755 195 K HN 0.178 nan 8.250 nan 0.000 0.465 196 I N 1.170 121.546 120.570 -0.323 0.000 2.439 196 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 196 I C 1.999 177.886 176.117 -0.383 0.000 1.139 196 I CA 0.994 61.953 61.300 -0.568 0.000 1.438 196 I CB -0.023 37.325 38.000 -1.087 0.000 1.085 196 I HN 0.071 nan 8.210 nan 0.000 0.427 197 L N 0.531 121.594 121.223 -0.267 0.000 2.313 197 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 197 L C 1.456 178.275 176.870 -0.085 0.000 1.119 197 L CA 0.806 55.557 54.840 -0.148 0.000 0.809 197 L CB -0.318 41.667 42.059 -0.122 0.000 0.933 197 L HN 0.403 nan 8.230 nan 0.000 0.449 198 D N -3.338 116.998 120.400 -0.107 0.000 2.469 198 D HA -0.028 4.612 4.640 -0.000 0.000 0.215 198 D C 0.495 176.720 176.300 -0.125 0.000 1.154 198 D CA -0.191 53.760 54.000 -0.081 0.000 0.832 198 D CB 0.004 40.767 40.800 -0.063 0.000 1.008 198 D HN -0.043 nan 8.370 nan 0.000 0.506 199 N N -0.449 118.148 118.700 -0.171 0.000 2.909 199 N HA -0.203 4.537 4.740 -0.000 0.000 0.242 199 N C 0.771 176.177 175.510 -0.174 0.000 0.975 199 N CA 1.195 54.104 53.050 -0.234 0.000 0.921 199 N CB -1.867 36.378 38.487 -0.404 0.000 1.112 199 N HN 0.395 nan 8.380 nan 0.000 0.581 200 S N -0.604 115.021 115.700 -0.126 0.000 2.603 200 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 200 S C 1.858 176.421 174.600 -0.063 0.000 0.967 200 S CA 0.296 58.443 58.200 -0.088 0.000 0.920 200 S CB -0.606 62.552 63.200 -0.069 0.000 0.773 200 S HN 0.514 nan 8.310 nan 0.000 0.529 201 I N 1.086 121.617 120.570 -0.065 0.000 2.335 201 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 201 I C 2.410 178.536 176.117 0.015 0.000 1.129 201 I CA 1.436 62.740 61.300 0.006 0.000 1.402 201 I CB -0.977 37.036 38.000 0.021 0.000 1.069 201 I HN 0.424 nan 8.210 nan 0.000 0.424 202 I N -0.518 120.028 120.570 -0.040 0.000 2.756 202 I HA 0.176 4.346 4.170 -0.000 0.000 0.262 202 I C 1.117 177.221 176.117 -0.023 0.000 1.225 202 I CA 0.800 62.078 61.300 -0.036 0.000 1.472 202 I CB -0.711 37.240 38.000 -0.082 0.000 1.094 202 I HN 0.542 nan 8.210 nan 0.000 0.454 203 R N 0.000 120.484 120.500 -0.026 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 -0.024 0.000 0.921 203 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535