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 1dc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDGTWKVDR NENYEKFMEK MGINVVKRKL GAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSNFRNIDN VFELGVDFAY SLADGTELTG TWTMEGNKLV GKFKRVDNGK DATA SEQUENCE ELIAVREISG NELIQTYTYE GVEAKRIFKK E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.484 177.584 -0.167 0.000 1.274 1 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 F N 2.248 122.304 119.950 0.177 0.000 2.754 2 F HA 0.170 4.604 4.527 -0.154 0.000 0.297 2 F C 0.310 176.318 175.800 0.347 0.000 1.122 2 F CA -0.039 58.101 58.000 0.232 0.000 1.400 2 F CB 0.152 39.230 39.000 0.130 0.000 1.117 2 F HN 0.274 nan 8.300 nan 0.000 0.587 3 D N 1.304 121.905 120.400 0.335 0.000 2.488 3 D HA 0.358 4.902 4.640 -0.160 0.000 0.238 3 D C 0.901 177.294 176.300 0.154 0.000 1.138 3 D CA 1.366 55.486 54.000 0.199 0.000 0.873 3 D CB 0.866 41.710 40.800 0.073 0.000 1.183 3 D HN 0.371 nan 8.370 nan 0.000 0.458 4 G N 1.635 110.491 108.800 0.094 0.000 2.343 4 G HA2 -0.054 3.810 3.960 -0.160 0.000 0.562 4 G HA3 -0.054 3.810 3.960 -0.160 0.000 0.562 4 G C -0.876 173.972 174.900 -0.087 0.000 1.269 4 G CA -0.856 44.198 45.100 -0.077 0.000 1.011 4 G HN 0.458 nan 8.290 nan 0.000 0.498 5 T N 0.445 114.839 114.554 -0.267 0.000 2.824 5 T HA 0.655 4.908 4.350 -0.160 0.000 0.280 5 T C -1.132 173.375 174.700 -0.322 0.000 0.995 5 T CA 0.125 62.142 62.100 -0.139 0.000 1.009 5 T CB 1.076 69.905 68.868 -0.066 0.000 0.955 5 T HN 0.555 nan 8.240 nan 0.000 0.452 6 W N 1.805 123.137 121.300 0.052 0.000 2.883 6 W HA 0.645 5.210 4.660 -0.158 0.000 0.335 6 W C -0.254 176.404 176.519 0.231 0.000 1.083 6 W CA -0.979 56.432 57.345 0.110 0.000 1.233 6 W CB 1.334 30.815 29.460 0.035 0.000 1.412 6 W HN 0.341 nan 8.180 nan 0.000 0.490 7 K N 1.999 122.670 120.400 0.451 0.000 2.274 7 K HA 0.587 4.811 4.320 -0.160 0.000 0.262 7 K C -0.977 175.780 176.600 0.261 0.000 0.961 7 K CA -0.810 55.678 56.287 0.334 0.000 0.833 7 K CB 1.671 34.270 32.500 0.166 0.000 1.102 7 K HN 0.400 nan 8.250 nan 0.000 0.436 8 V N 3.939 123.887 119.914 0.057 0.000 2.617 8 V HA 0.000 4.024 4.120 -0.160 0.000 0.304 8 V C 0.188 176.150 176.094 -0.219 0.000 1.040 8 V CA 1.101 63.117 62.300 -0.472 0.000 1.149 8 V CB 0.996 32.471 31.823 -0.580 0.000 0.914 8 V HN 1.050 nan 8.190 nan 0.000 0.487 9 D N 4.236 124.495 120.400 -0.236 0.000 2.597 9 D HA 0.221 4.765 4.640 -0.160 0.000 0.261 9 D C 0.581 176.810 176.300 -0.118 0.000 1.023 9 D CA 0.363 54.298 54.000 -0.108 0.000 0.927 9 D CB 0.431 41.208 40.800 -0.038 0.000 1.168 9 D HN 0.742 nan 8.370 nan 0.000 0.491 10 R N -0.645 119.756 120.500 -0.166 0.000 2.692 10 R HA 0.529 4.773 4.340 -0.160 0.000 0.269 10 R C -1.537 174.665 176.300 -0.162 0.000 1.030 10 R CA -0.967 55.056 56.100 -0.128 0.000 0.882 10 R CB 0.805 31.064 30.300 -0.069 0.000 1.250 10 R HN -0.172 nan 8.270 nan 0.000 0.465 11 N N 0.682 119.314 118.700 -0.114 0.000 2.292 11 N HA 0.311 4.955 4.740 -0.160 0.000 0.303 11 N C -1.341 174.158 175.510 -0.017 0.000 1.140 11 N CA -0.770 52.223 53.050 -0.095 0.000 0.788 11 N CB 2.291 40.747 38.487 -0.052 0.000 1.361 11 N HN 0.562 nan 8.380 nan 0.000 0.489 12 E N 0.593 120.798 120.200 0.009 0.000 2.220 12 E HA 0.186 4.440 4.350 -0.160 0.000 0.256 12 E C -0.754 175.905 176.600 0.098 0.000 0.881 12 E CA -0.391 56.034 56.400 0.042 0.000 0.766 12 E CB 0.854 30.565 29.700 0.018 0.000 1.187 12 E HN 0.556 nan 8.360 nan 0.000 0.419 13 N N 1.691 120.460 118.700 0.116 0.000 2.741 13 N HA -0.289 4.355 4.740 -0.160 0.000 0.250 13 N C 0.036 175.688 175.510 0.236 0.000 1.115 13 N CA 0.545 53.683 53.050 0.148 0.000 0.724 13 N CB -1.078 37.487 38.487 0.129 0.000 1.090 13 N HN 0.593 nan 8.380 nan 0.000 0.558 14 Y N 0.459 120.809 120.300 0.083 0.000 2.293 14 Y HA 0.037 4.487 4.550 -0.167 0.000 0.291 14 Y C 1.860 177.856 175.900 0.161 0.000 1.137 14 Y CA 2.027 60.194 58.100 0.112 0.000 1.202 14 Y CB -0.032 38.461 38.460 0.055 0.000 0.990 14 Y HN 0.374 nan 8.280 nan 0.000 0.537 15 E N -0.518 119.723 120.200 0.068 0.000 2.106 15 E HA -0.169 4.085 4.350 -0.160 0.000 0.192 15 E C 2.104 178.708 176.600 0.005 0.000 0.984 15 E CA 0.750 57.131 56.400 -0.032 0.000 0.806 15 E CB 0.035 29.743 29.700 0.014 0.000 0.750 15 E HN 0.200 nan 8.360 nan 0.000 0.458 16 K N 0.526 120.972 120.400 0.076 0.000 2.057 16 K HA -0.135 4.089 4.320 -0.160 0.000 0.207 16 K C 1.920 178.578 176.600 0.097 0.000 1.049 16 K CA 0.812 57.145 56.287 0.078 0.000 0.931 16 K CB -0.486 32.074 32.500 0.101 0.000 0.714 16 K HN 0.145 nan 8.250 nan 0.000 0.440 17 F N 1.472 121.428 119.950 0.011 0.000 2.102 17 F HA -0.182 4.242 4.527 -0.173 0.000 0.298 17 F C 2.198 177.951 175.800 -0.078 0.000 1.105 17 F CA 1.523 59.537 58.000 0.023 0.000 1.239 17 F CB -0.192 38.868 39.000 0.100 0.000 0.991 17 F HN -0.089 nan 8.300 nan 0.000 0.474 18 M N 0.012 119.558 119.600 -0.089 0.000 2.213 18 M HA -0.199 4.185 4.480 -0.160 0.000 0.263 18 M C 2.256 178.427 176.300 -0.215 0.000 1.062 18 M CA 1.901 57.055 55.300 -0.243 0.000 1.105 18 M CB -0.601 31.843 32.600 -0.261 0.000 1.385 18 M HN 0.335 nan 8.290 nan 0.000 0.417 19 E N 0.800 120.920 120.200 -0.133 0.000 2.072 19 E HA -0.255 3.999 4.350 -0.160 0.000 0.191 19 E C 1.909 178.451 176.600 -0.097 0.000 0.985 19 E CA 1.278 57.622 56.400 -0.093 0.000 0.801 19 E CB 0.136 29.809 29.700 -0.046 0.000 0.750 19 E HN 0.143 nan 8.360 nan 0.000 0.452 20 K N 0.145 120.482 120.400 -0.104 0.000 2.147 20 K HA -0.066 4.158 4.320 -0.160 0.000 0.205 20 K C 1.898 178.471 176.600 -0.045 0.000 1.049 20 K CA 1.217 57.474 56.287 -0.050 0.000 0.936 20 K CB -0.015 32.481 32.500 -0.006 0.000 0.722 20 K HN 0.172 nan 8.250 nan 0.000 0.446 21 M N -1.064 118.388 119.600 -0.246 0.000 2.557 21 M HA 0.102 4.486 4.480 -0.160 0.000 0.259 21 M C 0.971 177.155 176.300 -0.195 0.000 1.086 21 M CA 1.378 56.471 55.300 -0.344 0.000 1.096 21 M CB -0.340 31.910 32.600 -0.583 0.000 1.424 21 M HN 0.465 nan 8.290 nan 0.000 0.488 22 G N 1.361 110.077 108.800 -0.139 0.000 2.134 22 G HA2 -0.185 3.678 3.960 -0.160 0.000 0.209 22 G HA3 -0.185 3.678 3.960 -0.160 0.000 0.209 22 G C 0.056 174.894 174.900 -0.104 0.000 0.993 22 G CA -0.410 44.630 45.100 -0.100 0.000 0.669 22 G HN 0.436 nan 8.290 nan 0.000 0.519 23 I N 1.709 122.205 120.570 -0.123 0.000 2.396 23 I HA 0.279 4.352 4.170 -0.160 0.000 0.292 23 I C 0.822 176.892 176.117 -0.077 0.000 0.999 23 I CA -0.879 60.356 61.300 -0.109 0.000 1.310 23 I CB 0.942 38.860 38.000 -0.137 0.000 1.404 23 I HN 0.407 nan 8.210 nan 0.000 0.496 24 N N 5.028 123.693 118.700 -0.057 0.000 2.381 24 N HA 0.031 4.675 4.740 -0.160 0.000 0.254 24 N C 0.696 176.191 175.510 -0.025 0.000 1.264 24 N CA -0.580 52.449 53.050 -0.037 0.000 0.942 24 N CB 0.757 39.227 38.487 -0.027 0.000 1.190 24 N HN 0.407 nan 8.380 nan 0.000 0.495 25 V N 0.884 120.791 119.914 -0.013 0.000 2.278 25 V HA -0.269 3.755 4.120 -0.160 0.000 0.251 25 V C 1.840 177.942 176.094 0.014 0.000 1.062 25 V CA 2.200 64.500 62.300 -0.000 0.000 1.038 25 V CB -0.543 31.282 31.823 0.004 0.000 0.646 25 V HN 0.584 nan 8.190 nan 0.000 0.447 26 V N 0.201 120.124 119.914 0.015 0.000 2.261 26 V HA -0.200 3.824 4.120 -0.160 0.000 0.246 26 V C 2.637 178.760 176.094 0.048 0.000 1.047 26 V CA 2.284 64.603 62.300 0.031 0.000 1.015 26 V CB -0.855 30.983 31.823 0.025 0.000 0.642 26 V HN 0.482 nan 8.190 nan 0.000 0.446 27 K N 0.126 120.544 120.400 0.030 0.000 2.283 27 K HA -0.046 4.178 4.320 -0.160 0.000 0.202 27 K C 2.137 178.762 176.600 0.041 0.000 1.048 27 K CA 0.898 57.209 56.287 0.039 0.000 0.948 27 K CB -0.376 32.113 32.500 -0.018 0.000 0.742 27 K HN 0.460 nan 8.250 nan 0.000 0.458 28 R N 0.686 121.194 120.500 0.013 0.000 2.090 28 R HA 0.008 4.252 4.340 -0.160 0.000 0.228 28 R C 1.961 178.296 176.300 0.058 0.000 1.110 28 R CA 0.702 56.796 56.100 -0.010 0.000 0.973 28 R CB 0.036 30.313 30.300 -0.038 0.000 0.869 28 R HN 0.016 nan 8.270 nan 0.000 0.440 29 K N 0.916 121.374 120.400 0.097 0.000 2.103 29 K HA -0.042 4.182 4.320 -0.160 0.000 0.204 29 K C 2.117 178.866 176.600 0.248 0.000 1.052 29 K CA 0.955 57.344 56.287 0.169 0.000 0.945 29 K CB -0.178 32.399 32.500 0.128 0.000 0.722 29 K HN 0.224 nan 8.250 nan 0.000 0.443 30 L N -0.167 121.186 121.223 0.217 0.000 2.109 30 L HA -0.055 4.189 4.340 -0.160 0.000 0.207 30 L C 2.441 179.544 176.870 0.389 0.000 1.086 30 L CA 1.300 56.305 54.840 0.275 0.000 0.760 30 L CB -0.799 41.460 42.059 0.334 0.000 0.910 30 L HN 0.223 nan 8.230 nan 0.000 0.437 31 G N -0.338 108.687 108.800 0.375 0.000 2.421 31 G HA2 -0.159 3.704 3.960 -0.160 0.000 0.217 31 G HA3 -0.159 3.704 3.960 -0.160 0.000 0.217 31 G C 1.739 176.857 174.900 0.363 0.000 1.143 31 G CA 0.681 46.025 45.100 0.405 0.000 0.784 31 G HN 0.435 nan 8.290 nan 0.000 0.541 32 A N -0.064 122.900 122.820 0.240 0.000 2.066 32 A HA 0.095 4.319 4.320 -0.160 0.000 0.218 32 A C 1.183 178.689 177.584 -0.130 0.000 1.157 32 A CA 0.869 52.986 52.037 0.132 0.000 0.670 32 A CB -0.266 18.737 19.000 0.005 0.000 0.804 32 A HN 0.453 nan 8.150 nan 0.000 0.453 33 H N -0.254 118.892 119.070 0.127 0.000 2.412 33 H HA 0.208 4.668 4.556 -0.160 0.000 0.239 33 H C -0.033 175.303 175.328 0.012 0.000 1.388 33 H CA -0.009 56.072 56.048 0.055 0.000 1.148 33 H CB 0.344 30.122 29.762 0.027 0.000 1.637 33 H HN 0.543 nan 8.280 nan 0.000 0.542 34 D N -0.782 119.682 120.400 0.108 0.000 2.340 34 D HA -0.084 4.460 4.640 -0.160 0.000 0.220 34 D C 0.312 176.618 176.300 0.011 0.000 1.039 34 D CA -0.080 53.933 54.000 0.022 0.000 0.866 34 D CB 0.056 40.975 40.800 0.198 0.000 0.913 34 D HN 0.171 nan 8.370 nan 0.000 0.523 35 N N -0.142 118.580 118.700 0.037 0.000 2.735 35 N HA -0.181 4.463 4.740 -0.160 0.000 0.248 35 N C -0.599 174.957 175.510 0.077 0.000 1.083 35 N CA 0.182 53.255 53.050 0.040 0.000 0.703 35 N CB -1.289 37.210 38.487 0.020 0.000 1.005 35 N HN 0.331 nan 8.380 nan 0.000 0.550 36 L N 1.040 122.327 121.223 0.107 0.000 2.499 36 L HA 0.137 4.380 4.340 -0.160 0.000 0.273 36 L C 0.617 177.637 176.870 0.251 0.000 1.195 36 L CA 1.026 55.981 54.840 0.192 0.000 0.882 36 L CB 0.408 42.617 42.059 0.251 0.000 1.133 36 L HN 0.128 nan 8.230 nan 0.000 0.483 37 K N 5.668 126.214 120.400 0.244 0.000 2.427 37 K HA 0.600 4.824 4.320 -0.160 0.000 0.252 37 K C -1.903 174.827 176.600 0.216 0.000 0.931 37 K CA -0.669 55.765 56.287 0.244 0.000 0.793 37 K CB 1.102 33.699 32.500 0.162 0.000 1.211 37 K HN 0.672 nan 8.250 nan 0.000 0.426 38 L N 2.817 124.169 121.223 0.214 0.000 2.362 38 L HA 0.451 4.694 4.340 -0.160 0.000 0.275 38 L C -0.681 176.298 176.870 0.182 0.000 0.998 38 L CA -0.885 54.038 54.840 0.138 0.000 0.820 38 L CB 2.328 44.376 42.059 -0.018 0.000 1.270 38 L HN 0.644 nan 8.230 nan 0.000 0.415 39 T N 4.201 118.834 114.554 0.133 0.000 2.809 39 T HA 0.600 4.854 4.350 -0.160 0.000 0.296 39 T C -0.217 174.547 174.700 0.107 0.000 1.015 39 T CA -0.218 61.955 62.100 0.121 0.000 0.954 39 T CB 0.828 69.740 68.868 0.073 0.000 0.950 39 T HN 0.266 nan 8.240 nan 0.000 0.450 40 I N 3.782 124.444 120.570 0.153 0.000 2.404 40 I HA 0.529 4.603 4.170 -0.160 0.000 0.293 40 I C 0.432 176.597 176.117 0.080 0.000 0.992 40 I CA -0.727 60.647 61.300 0.124 0.000 1.149 40 I CB 1.919 40.033 38.000 0.191 0.000 1.315 40 I HN 0.611 nan 8.210 nan 0.000 0.446 41 T N 2.196 116.746 114.554 -0.006 0.000 2.900 41 T HA 0.486 4.740 4.350 -0.160 0.000 0.295 41 T C -0.897 173.663 174.700 -0.233 0.000 1.044 41 T CA -0.821 61.231 62.100 -0.080 0.000 0.995 41 T CB 2.343 71.165 68.868 -0.076 0.000 1.072 41 T HN 0.612 nan 8.240 nan 0.000 0.473 42 Q N 0.539 120.146 119.800 -0.321 0.000 2.348 42 Q HA 0.503 4.747 4.340 -0.160 0.000 0.271 42 Q C -1.283 174.493 176.000 -0.374 0.000 1.067 42 Q CA -0.628 54.817 55.803 -0.596 0.000 0.839 42 Q CB 1.869 30.169 28.738 -0.730 0.000 1.354 42 Q HN 0.884 nan 8.270 nan 0.000 0.447 43 E N 2.358 122.331 120.200 -0.379 0.000 2.768 43 E HA 0.362 4.616 4.350 -0.160 0.000 0.290 43 E C -0.181 176.304 176.600 -0.192 0.000 1.100 43 E CA 0.358 56.624 56.400 -0.222 0.000 0.768 43 E CB 0.219 29.817 29.700 -0.171 0.000 1.501 43 E HN 0.954 nan 8.360 nan 0.000 0.384 44 G N 3.701 112.402 108.800 -0.166 0.000 2.536 44 G HA2 -0.388 3.475 3.960 -0.160 0.000 0.280 44 G HA3 -0.388 3.475 3.960 -0.160 0.000 0.280 44 G C 0.499 175.337 174.900 -0.104 0.000 1.152 44 G CA 0.277 45.316 45.100 -0.102 0.000 0.970 44 G HN 0.587 nan 8.290 nan 0.000 0.549 45 N N 1.054 119.735 118.700 -0.032 0.000 2.322 45 N HA 0.137 4.781 4.740 -0.160 0.000 0.194 45 N C 0.455 176.014 175.510 0.082 0.000 1.126 45 N CA 0.193 53.280 53.050 0.062 0.000 0.845 45 N CB 0.109 38.646 38.487 0.083 0.000 0.976 45 N HN 0.397 nan 8.380 nan 0.000 0.475 46 K N 1.015 121.371 120.400 -0.073 0.000 2.265 46 K HA 0.251 4.475 4.320 -0.160 0.000 0.267 46 K C -1.419 174.994 176.600 -0.312 0.000 0.994 46 K CA -0.415 55.801 56.287 -0.118 0.000 0.860 46 K CB 0.619 33.048 32.500 -0.118 0.000 1.099 46 K HN -0.191 nan 8.250 nan 0.000 0.448 47 F N 1.384 120.977 119.950 -0.596 0.000 2.450 47 F HA 0.345 4.777 4.527 -0.158 0.000 0.332 47 F C 0.286 175.662 175.800 -0.708 0.000 1.093 47 F CA -0.521 57.057 58.000 -0.704 0.000 1.003 47 F CB 2.370 40.755 39.000 -1.025 0.000 1.151 47 F HN 0.299 nan 8.300 nan 0.000 0.474 48 T N 2.947 117.349 114.554 -0.254 0.000 2.815 48 T HA 0.513 4.767 4.350 -0.160 0.000 0.289 48 T C -0.890 173.761 174.700 -0.082 0.000 1.000 48 T CA -0.524 61.475 62.100 -0.168 0.000 0.958 48 T CB 1.067 69.870 68.868 -0.108 0.000 0.944 48 T HN 0.245 nan 8.240 nan 0.000 0.442 49 V N 5.114 125.008 119.914 -0.034 0.000 2.313 49 V HA 0.351 4.375 4.120 -0.160 0.000 0.278 49 V C 0.164 176.300 176.094 0.071 0.000 1.017 49 V CA -0.951 61.367 62.300 0.030 0.000 0.823 49 V CB 1.075 32.933 31.823 0.059 0.000 1.010 49 V HN 0.711 nan 8.190 nan 0.000 0.443 50 K N 3.884 124.324 120.400 0.067 0.000 2.312 50 K HA 0.354 4.577 4.320 -0.160 0.000 0.287 50 K C -0.068 176.596 176.600 0.106 0.000 1.062 50 K CA -0.177 56.160 56.287 0.083 0.000 0.934 50 K CB 1.425 33.965 32.500 0.067 0.000 1.027 50 K HN 0.680 nan 8.250 nan 0.000 0.478 51 E N 2.311 122.589 120.200 0.131 0.000 2.133 51 E HA 0.138 4.391 4.350 -0.160 0.000 0.274 51 E C -1.377 175.310 176.600 0.145 0.000 0.930 51 E CA -0.371 56.122 56.400 0.155 0.000 0.770 51 E CB 1.380 31.200 29.700 0.199 0.000 1.104 51 E HN 0.393 nan 8.360 nan 0.000 0.403 52 S N 3.286 119.072 115.700 0.145 0.000 2.647 52 S HA 0.577 4.951 4.470 -0.160 0.000 0.300 52 S C -1.023 173.656 174.600 0.132 0.000 1.129 52 S CA -0.277 57.998 58.200 0.125 0.000 1.029 52 S CB 1.012 64.273 63.200 0.100 0.000 1.007 52 S HN 0.593 nan 8.310 nan 0.000 0.484 53 S N 3.851 119.625 115.700 0.123 0.000 2.790 53 S HA 0.490 4.864 4.470 -0.160 0.000 0.292 53 S C 0.192 174.805 174.600 0.022 0.000 1.197 53 S CA -0.839 57.419 58.200 0.097 0.000 0.851 53 S CB 0.448 63.752 63.200 0.174 0.000 1.217 53 S HN 0.517 nan 8.310 nan 0.000 0.526 54 N N -0.059 118.572 118.700 -0.114 0.000 2.459 54 N HA 0.121 4.765 4.740 -0.160 0.000 0.181 54 N C 0.787 176.164 175.510 -0.222 0.000 1.046 54 N CA 0.960 53.874 53.050 -0.227 0.000 0.904 54 N CB -0.606 37.645 38.487 -0.394 0.000 0.964 54 N HN 0.522 nan 8.380 nan 0.000 0.444 55 F N 0.622 120.607 119.950 0.058 0.000 2.317 55 F HA 0.174 4.616 4.527 -0.143 0.000 0.293 55 F C 1.346 177.170 175.800 0.041 0.000 1.085 55 F CA 0.284 58.312 58.000 0.047 0.000 1.390 55 F CB 0.207 39.236 39.000 0.049 0.000 1.077 55 F HN -0.016 nan 8.300 nan 0.000 0.517 56 R N -0.983 119.660 120.500 0.238 0.000 2.764 56 R HA 0.447 4.691 4.340 -0.160 0.000 0.276 56 R C -1.982 174.396 176.300 0.129 0.000 1.021 56 R CA -1.003 55.189 56.100 0.154 0.000 0.870 56 R CB 0.721 31.104 30.300 0.138 0.000 1.293 56 R HN -0.140 nan 8.270 nan 0.000 0.469 57 N N 0.386 119.148 118.700 0.103 0.000 2.549 57 N HA 0.472 5.115 4.740 -0.160 0.000 0.281 57 N C -1.083 174.483 175.510 0.093 0.000 1.084 57 N CA -0.668 52.440 53.050 0.096 0.000 0.862 57 N CB 1.795 40.327 38.487 0.076 0.000 1.333 57 N HN 0.590 nan 8.380 nan 0.000 0.523 58 I N -2.743 117.893 120.570 0.110 0.000 3.074 58 I HA 0.725 4.799 4.170 -0.160 0.000 0.310 58 I C -1.281 174.910 176.117 0.123 0.000 1.153 58 I CA -1.040 60.327 61.300 0.111 0.000 0.993 58 I CB 2.559 40.632 38.000 0.121 0.000 1.237 58 I HN 0.011 nan 8.210 nan 0.000 0.443 59 D N 2.588 123.058 120.400 0.117 0.000 2.344 59 D HA 0.390 4.934 4.640 -0.160 0.000 0.239 59 D C -1.111 175.277 176.300 0.147 0.000 1.064 59 D CA -0.333 53.733 54.000 0.110 0.000 0.829 59 D CB 1.179 42.022 40.800 0.071 0.000 1.129 59 D HN 0.392 nan 8.370 nan 0.000 0.506 60 N N 1.615 120.418 118.700 0.172 0.000 2.424 60 N HA 0.388 5.031 4.740 -0.160 0.000 0.271 60 N C -1.016 174.571 175.510 0.128 0.000 0.985 60 N CA -0.429 52.765 53.050 0.240 0.000 0.921 60 N CB 2.097 40.789 38.487 0.343 0.000 1.149 60 N HN 0.099 nan 8.380 nan 0.000 0.492 61 V N 3.324 123.288 119.914 0.083 0.000 2.540 61 V HA 0.658 4.682 4.120 -0.160 0.000 0.302 61 V C -0.588 175.438 176.094 -0.114 0.000 1.035 61 V CA -0.771 61.481 62.300 -0.081 0.000 0.873 61 V CB 0.742 32.537 31.823 -0.047 0.000 0.992 61 V HN 0.605 nan 8.190 nan 0.000 0.428 62 F N 0.924 120.737 119.950 -0.229 0.000 2.668 62 F HA 0.780 5.213 4.527 -0.157 0.000 0.309 62 F C -0.829 174.904 175.800 -0.111 0.000 1.117 62 F CA -1.121 56.666 58.000 -0.356 0.000 0.951 62 F CB 1.796 40.294 39.000 -0.837 0.000 1.323 62 F HN 0.498 nan 8.300 nan 0.000 0.451 63 E N 2.466 122.776 120.200 0.185 0.000 2.183 63 E HA 0.503 4.757 4.350 -0.160 0.000 0.271 63 E C -1.173 175.598 176.600 0.285 0.000 0.919 63 E CA -0.938 55.571 56.400 0.183 0.000 0.781 63 E CB 1.610 31.374 29.700 0.107 0.000 1.140 63 E HN 0.837 nan 8.360 nan 0.000 0.402 64 L N 3.751 125.143 121.223 0.282 0.000 2.540 64 L HA 0.110 4.354 4.340 -0.160 0.000 0.276 64 L C 1.372 178.338 176.870 0.161 0.000 1.212 64 L CA 1.236 56.218 54.840 0.236 0.000 0.893 64 L CB 0.142 42.322 42.059 0.202 0.000 1.138 64 L HN 1.082 nan 8.230 nan 0.000 0.491 65 G N 2.565 111.445 108.800 0.134 0.000 2.179 65 G HA2 -0.233 3.631 3.960 -0.160 0.000 0.260 65 G HA3 -0.233 3.631 3.960 -0.160 0.000 0.260 65 G C -0.052 174.904 174.900 0.093 0.000 0.977 65 G CA -0.035 45.118 45.100 0.088 0.000 0.641 65 G HN 0.422 nan 8.290 nan 0.000 0.533 66 V N 2.119 122.115 119.914 0.137 0.000 2.409 66 V HA 0.503 4.527 4.120 -0.160 0.000 0.291 66 V C 0.175 176.404 176.094 0.225 0.000 1.020 66 V CA -0.403 61.985 62.300 0.146 0.000 0.848 66 V CB 1.580 33.486 31.823 0.139 0.000 0.990 66 V HN 0.527 nan 8.190 nan 0.000 0.430 67 D N 4.059 124.571 120.400 0.187 0.000 2.372 67 D HA 0.480 5.024 4.640 -0.160 0.000 0.243 67 D C -0.448 176.073 176.300 0.369 0.000 1.121 67 D CA -0.142 53.994 54.000 0.226 0.000 0.898 67 D CB 0.805 41.650 40.800 0.075 0.000 1.202 67 D HN 0.376 nan 8.370 nan 0.000 0.428 68 F N -1.262 118.746 119.950 0.097 0.000 2.715 68 F HA 0.795 5.249 4.527 -0.123 0.000 0.318 68 F C -1.430 174.462 175.800 0.153 0.000 1.141 68 F CA -1.964 56.119 58.000 0.138 0.000 0.950 68 F CB 0.858 39.975 39.000 0.196 0.000 1.374 68 F HN 0.526 nan 8.300 nan 0.000 0.477 69 A N 0.986 123.872 122.820 0.111 0.000 2.324 69 A HA 0.755 4.979 4.320 -0.160 0.000 0.330 69 A C -2.181 175.466 177.584 0.105 0.000 1.165 69 A CA -0.641 51.397 52.037 0.001 0.000 0.813 69 A CB 0.816 19.850 19.000 0.057 0.000 1.197 69 A HN 1.039 nan 8.150 nan 0.000 0.484 70 Y N 0.897 121.104 120.300 -0.154 0.000 2.504 70 Y HA 0.605 5.089 4.550 -0.110 0.000 0.344 70 Y C -0.490 175.350 175.900 -0.099 0.000 1.023 70 Y CA -0.607 57.445 58.100 -0.080 0.000 1.020 70 Y CB 2.183 40.535 38.460 -0.180 0.000 1.282 70 Y HN 0.583 nan 8.280 nan 0.000 0.454 71 S N 5.356 120.581 115.700 -0.792 0.000 2.482 71 S HA 0.625 4.999 4.470 -0.160 0.000 0.303 71 S C -0.818 173.281 174.600 -0.835 0.000 1.091 71 S CA -0.761 57.066 58.200 -0.623 0.000 1.057 71 S CB 0.983 63.985 63.200 -0.330 0.000 1.031 71 S HN 0.627 nan 8.310 nan 0.000 0.485 72 L N 1.930 122.865 121.223 -0.481 0.000 2.456 72 L HA 0.379 4.623 4.340 -0.160 0.000 0.257 72 L C 1.658 178.373 176.870 -0.259 0.000 1.162 72 L CA -0.568 54.079 54.840 -0.321 0.000 0.808 72 L CB 0.313 42.251 42.059 -0.202 0.000 1.136 72 L HN 0.850 nan 8.230 nan 0.000 0.466 73 A N 0.603 123.294 122.820 -0.214 0.000 2.131 73 A HA -0.170 4.054 4.320 -0.160 0.000 0.220 73 A C 1.478 178.896 177.584 -0.278 0.000 1.158 73 A CA 1.652 53.539 52.037 -0.250 0.000 0.665 73 A CB -0.597 18.178 19.000 -0.375 0.000 0.795 73 A HN 0.908 nan 8.150 nan 0.000 0.460 74 D N -2.864 117.388 120.400 -0.248 0.000 2.349 74 D HA 0.262 4.806 4.640 -0.160 0.000 0.214 74 D C 1.136 177.341 176.300 -0.159 0.000 1.063 74 D CA 1.014 54.889 54.000 -0.208 0.000 0.847 74 D CB -0.103 40.577 40.800 -0.199 0.000 0.933 74 D HN 0.687 nan 8.370 nan 0.000 0.513 75 G N 0.282 108.984 108.800 -0.164 0.000 2.213 75 G HA2 -0.237 3.627 3.960 -0.160 0.000 0.226 75 G HA3 -0.237 3.627 3.960 -0.160 0.000 0.226 75 G C 0.397 175.212 174.900 -0.141 0.000 0.992 75 G CA 0.120 45.138 45.100 -0.137 0.000 0.632 75 G HN 0.381 nan 8.290 nan 0.000 0.511 76 T N 2.358 116.817 114.554 -0.159 0.000 2.853 76 T HA 0.426 4.680 4.350 -0.160 0.000 0.298 76 T C 0.207 174.807 174.700 -0.167 0.000 0.978 76 T CA 0.467 62.475 62.100 -0.153 0.000 1.152 76 T CB 1.061 69.826 68.868 -0.171 0.000 0.914 76 T HN 0.436 nan 8.240 nan 0.000 0.539 77 E N 2.855 122.976 120.200 -0.132 0.000 2.216 77 E HA 0.556 4.810 4.350 -0.160 0.000 0.279 77 E C -0.419 176.120 176.600 -0.102 0.000 0.997 77 E CA -0.594 55.731 56.400 -0.124 0.000 0.817 77 E CB 1.299 30.946 29.700 -0.089 0.000 1.096 77 E HN 0.457 nan 8.360 nan 0.000 0.393 78 L N 1.108 122.271 121.223 -0.100 0.000 2.309 78 L HA 0.625 4.869 4.340 -0.160 0.000 0.261 78 L C -0.252 176.577 176.870 -0.068 0.000 1.021 78 L CA -0.946 53.847 54.840 -0.079 0.000 0.823 78 L CB 2.291 44.266 42.059 -0.140 0.000 1.366 78 L HN 0.601 nan 8.230 nan 0.000 0.423 79 T N -1.710 112.833 114.554 -0.019 0.000 2.952 79 T HA 0.873 5.126 4.350 -0.160 0.000 0.305 79 T C -0.407 174.294 174.700 0.001 0.000 1.064 79 T CA -0.389 61.677 62.100 -0.056 0.000 1.008 79 T CB 2.229 71.071 68.868 -0.044 0.000 1.078 79 T HN 1.056 nan 8.240 nan 0.000 0.459 80 G N 0.997 109.701 108.800 -0.160 0.000 2.348 80 G HA2 0.704 4.568 3.960 -0.160 0.000 0.296 80 G HA3 0.704 4.568 3.960 -0.160 0.000 0.296 80 G C -0.903 173.722 174.900 -0.457 0.000 1.258 80 G CA -0.096 44.752 45.100 -0.420 0.000 0.868 80 G HN 1.628 nan 8.290 nan 0.000 0.488 81 T N -2.983 111.163 114.554 -0.680 0.000 2.868 81 T HA 0.660 4.914 4.350 -0.160 0.000 0.306 81 T C -1.877 172.528 174.700 -0.491 0.000 1.224 81 T CA -0.635 61.296 62.100 -0.282 0.000 1.012 81 T CB 1.994 70.794 68.868 -0.113 0.000 1.221 81 T HN 0.702 nan 8.240 nan 0.000 0.499 82 W N 1.279 122.442 121.300 -0.228 0.000 2.627 82 W HA 0.654 5.220 4.660 -0.156 0.000 0.339 82 W C 0.331 176.754 176.519 -0.160 0.000 1.058 82 W CA -0.400 56.772 57.345 -0.288 0.000 1.223 82 W CB 2.360 31.535 29.460 -0.475 0.000 1.389 82 W HN 1.082 nan 8.180 nan 0.000 0.541 83 T N -0.035 114.601 114.554 0.137 0.000 2.883 83 T HA 0.717 4.971 4.350 -0.160 0.000 0.296 83 T C -1.168 173.574 174.700 0.069 0.000 1.117 83 T CA -1.087 61.061 62.100 0.080 0.000 1.006 83 T CB 1.843 70.731 68.868 0.035 0.000 1.191 83 T HN 0.346 nan 8.240 nan 0.000 0.508 84 M N 1.742 121.381 119.600 0.066 0.000 2.043 84 M HA 0.494 4.878 4.480 -0.160 0.000 0.322 84 M C -1.150 175.191 176.300 0.068 0.000 0.962 84 M CA -0.093 55.250 55.300 0.071 0.000 0.927 84 M CB 0.761 33.422 32.600 0.102 0.000 1.466 84 M HN 0.703 nan 8.290 nan 0.000 0.412 85 E N 3.658 123.897 120.200 0.064 0.000 2.176 85 E HA 0.655 4.909 4.350 -0.160 0.000 0.267 85 E C 0.484 177.118 176.600 0.056 0.000 0.893 85 E CA -0.217 56.214 56.400 0.052 0.000 0.761 85 E CB 1.527 31.250 29.700 0.038 0.000 1.133 85 E HN 1.011 nan 8.360 nan 0.000 0.409 86 G N 3.985 112.814 108.800 0.048 0.000 2.583 86 G HA2 -0.344 3.520 3.960 -0.160 0.000 0.292 86 G HA3 -0.344 3.520 3.960 -0.160 0.000 0.292 86 G C 0.275 175.210 174.900 0.059 0.000 1.203 86 G CA 0.054 45.180 45.100 0.043 0.000 0.987 86 G HN 0.627 nan 8.290 nan 0.000 0.554 87 N N 1.865 120.598 118.700 0.054 0.000 2.321 87 N HA 0.213 4.857 4.740 -0.160 0.000 0.242 87 N C -0.001 175.590 175.510 0.135 0.000 1.141 87 N CA 0.398 53.487 53.050 0.065 0.000 0.864 87 N CB 0.595 39.078 38.487 -0.007 0.000 1.100 87 N HN 0.526 nan 8.380 nan 0.000 0.510 88 K N 0.311 120.799 120.400 0.148 0.000 2.328 88 K HA 0.523 4.747 4.320 -0.160 0.000 0.246 88 K C -0.426 176.243 176.600 0.115 0.000 0.955 88 K CA -0.625 55.767 56.287 0.175 0.000 0.817 88 K CB 2.354 34.911 32.500 0.095 0.000 1.208 88 K HN -0.120 nan 8.250 nan 0.000 0.432 89 L N 2.162 123.396 121.223 0.018 0.000 2.282 89 L HA 0.452 4.696 4.340 -0.160 0.000 0.288 89 L C -0.819 176.140 176.870 0.148 0.000 1.033 89 L CA -1.070 53.723 54.840 -0.078 0.000 0.807 89 L CB 1.557 43.285 42.059 -0.553 0.000 1.209 89 L HN 0.264 nan 8.230 nan 0.000 0.423 90 V N 2.127 122.170 119.914 0.214 0.000 2.487 90 V HA 0.686 4.710 4.120 -0.160 0.000 0.298 90 V C 0.295 176.431 176.094 0.071 0.000 1.028 90 V CA -0.523 61.871 62.300 0.157 0.000 0.860 90 V CB 1.706 33.556 31.823 0.046 0.000 0.991 90 V HN 0.860 nan 8.190 nan 0.000 0.427 91 G N 3.481 112.145 108.800 -0.226 0.000 2.530 91 G HA2 0.684 4.548 3.960 -0.160 0.000 0.316 91 G HA3 0.684 4.548 3.960 -0.160 0.000 0.316 91 G C -1.000 173.438 174.900 -0.769 0.000 1.298 91 G CA -0.749 43.831 45.100 -0.867 0.000 0.948 91 G HN 0.622 nan 8.290 nan 0.000 0.486 92 K N 1.740 121.588 120.400 -0.920 0.000 2.307 92 K HA 0.563 4.787 4.320 -0.160 0.000 0.263 92 K C -1.312 174.752 176.600 -0.893 0.000 0.973 92 K CA -0.377 55.538 56.287 -0.620 0.000 0.846 92 K CB 1.817 34.101 32.500 -0.360 0.000 1.100 92 K HN 0.361 nan 8.250 nan 0.000 0.438 93 F N 1.045 120.863 119.950 -0.219 0.000 2.654 93 F HA 0.573 5.021 4.527 -0.131 0.000 0.334 93 F C -0.203 175.531 175.800 -0.110 0.000 1.078 93 F CA -1.057 56.819 58.000 -0.206 0.000 0.986 93 F CB 1.768 40.625 39.000 -0.238 0.000 1.362 93 F HN 0.142 nan 8.300 nan 0.000 0.498 94 K N 0.381 120.857 120.400 0.126 0.000 2.535 94 K HA 0.411 4.635 4.320 -0.160 0.000 0.251 94 K C -1.160 175.466 176.600 0.044 0.000 0.942 94 K CA -0.632 55.694 56.287 0.065 0.000 0.798 94 K CB 1.784 34.295 32.500 0.018 0.000 1.267 94 K HN 0.461 nan 8.250 nan 0.000 0.434 95 R N 2.245 122.771 120.500 0.042 0.000 2.442 95 R HA 0.093 4.337 4.340 -0.160 0.000 0.291 95 R C 0.718 177.014 176.300 -0.005 0.000 1.069 95 R CA -0.179 55.921 56.100 -0.000 0.000 1.022 95 R CB 0.639 30.942 30.300 0.005 0.000 0.976 95 R HN 0.374 nan 8.270 nan 0.000 0.443 96 V N 2.874 122.773 119.914 -0.025 0.000 2.667 96 V HA -0.218 3.806 4.120 -0.160 0.000 0.252 96 V C 1.816 177.897 176.094 -0.021 0.000 1.065 96 V CA 2.056 64.343 62.300 -0.023 0.000 1.083 96 V CB -0.553 31.252 31.823 -0.031 0.000 0.692 96 V HN 0.848 nan 8.190 nan 0.000 0.468 97 D N 1.145 121.530 120.400 -0.025 0.000 2.144 97 D HA -0.169 4.374 4.640 -0.160 0.000 0.207 97 D C 1.568 177.860 176.300 -0.013 0.000 0.970 97 D CA 1.744 55.730 54.000 -0.023 0.000 0.853 97 D CB -0.805 39.975 40.800 -0.033 0.000 1.007 97 D HN 0.683 nan 8.370 nan 0.000 0.469 98 N N -1.094 117.605 118.700 -0.003 0.000 2.236 98 N HA 0.141 4.785 4.740 -0.160 0.000 0.196 98 N C 1.292 176.809 175.510 0.010 0.000 1.114 98 N CA 0.368 53.421 53.050 0.005 0.000 0.859 98 N CB 0.632 39.128 38.487 0.016 0.000 0.982 98 N HN 0.292 nan 8.380 nan 0.000 0.493 99 G N 1.245 110.053 108.800 0.013 0.000 2.155 99 G HA2 -0.330 3.534 3.960 -0.160 0.000 0.257 99 G HA3 -0.330 3.534 3.960 -0.160 0.000 0.257 99 G C -0.247 174.668 174.900 0.026 0.000 0.983 99 G CA 0.280 45.388 45.100 0.013 0.000 0.676 99 G HN 0.427 nan 8.290 nan 0.000 0.528 100 K N 0.521 120.956 120.400 0.058 0.000 2.185 100 K HA 0.404 4.627 4.320 -0.160 0.000 0.271 100 K C 0.543 177.217 176.600 0.124 0.000 1.013 100 K CA -0.464 55.864 56.287 0.069 0.000 0.943 100 K CB 1.214 33.755 32.500 0.069 0.000 0.998 100 K HN 0.409 nan 8.250 nan 0.000 0.468 101 E N 2.646 122.892 120.200 0.077 0.000 2.383 101 E HA 0.164 4.418 4.350 -0.160 0.000 0.264 101 E C -1.259 175.470 176.600 0.216 0.000 1.050 101 E CA -0.305 56.154 56.400 0.100 0.000 0.896 101 E CB 0.641 30.363 29.700 0.036 0.000 0.982 101 E HN 0.371 nan 8.360 nan 0.000 0.424 102 L N 5.694 127.044 121.223 0.213 0.000 2.516 102 L HA 0.386 4.630 4.340 -0.160 0.000 0.267 102 L C -1.564 175.445 176.870 0.231 0.000 0.957 102 L CA -0.772 54.239 54.840 0.285 0.000 0.860 102 L CB 1.176 43.384 42.059 0.249 0.000 1.265 102 L HN 0.521 nan 8.230 nan 0.000 0.403 103 I N 3.782 124.479 120.570 0.211 0.000 2.460 103 I HA 0.747 4.821 4.170 -0.160 0.000 0.298 103 I C 0.210 176.433 176.117 0.177 0.000 0.989 103 I CA -0.458 60.921 61.300 0.131 0.000 1.173 103 I CB 1.661 39.706 38.000 0.074 0.000 1.338 103 I HN 0.700 nan 8.210 nan 0.000 0.456 104 A N 5.747 128.629 122.820 0.104 0.000 2.475 104 A HA 0.860 5.084 4.320 -0.160 0.000 0.301 104 A C -1.246 176.402 177.584 0.106 0.000 1.059 104 A CA -0.492 51.619 52.037 0.124 0.000 0.710 104 A CB 1.907 21.032 19.000 0.210 0.000 1.288 104 A HN 0.390 nan 8.150 nan 0.000 0.408 105 V N 1.564 121.524 119.914 0.076 0.000 2.760 105 V HA 0.599 4.623 4.120 -0.160 0.000 0.309 105 V C -0.383 175.724 176.094 0.022 0.000 1.077 105 V CA -0.634 61.719 62.300 0.089 0.000 0.910 105 V CB 2.028 33.865 31.823 0.024 0.000 1.008 105 V HN 0.931 nan 8.190 nan 0.000 0.424 106 R N 3.190 123.694 120.500 0.006 0.000 2.439 106 R HA 0.685 4.928 4.340 -0.160 0.000 0.310 106 R C -0.816 175.501 176.300 0.027 0.000 0.955 106 R CA -0.589 55.448 56.100 -0.105 0.000 0.853 106 R CB 2.339 32.417 30.300 -0.370 0.000 1.171 106 R HN 0.973 nan 8.270 nan 0.000 0.449 107 E N 3.151 123.379 120.200 0.046 0.000 2.413 107 E HA 0.389 4.643 4.350 -0.160 0.000 0.277 107 E C -0.913 175.688 176.600 0.001 0.000 0.958 107 E CA -0.955 55.496 56.400 0.085 0.000 0.779 107 E CB 1.447 31.168 29.700 0.035 0.000 1.278 107 E HN 0.162 nan 8.360 nan 0.000 0.456 108 I N 1.664 122.198 120.570 -0.060 0.000 2.353 108 I HA 0.254 4.327 4.170 -0.160 0.000 0.293 108 I C -0.200 175.899 176.117 -0.029 0.000 0.992 108 I CA -0.558 60.688 61.300 -0.089 0.000 1.268 108 I CB 1.117 39.020 38.000 -0.161 0.000 1.387 108 I HN 0.576 nan 8.210 nan 0.000 0.478 109 S N 4.860 120.564 115.700 0.006 0.000 2.532 109 S HA 0.625 4.999 4.470 -0.160 0.000 0.256 109 S C 0.492 175.119 174.600 0.044 0.000 1.298 109 S CA 0.293 58.505 58.200 0.019 0.000 1.166 109 S CB 0.034 63.245 63.200 0.019 0.000 1.022 109 S HN 1.151 nan 8.310 nan 0.000 0.480 110 G N 4.987 113.809 108.800 0.036 0.000 2.557 110 G HA2 -0.343 3.520 3.960 -0.160 0.000 0.292 110 G HA3 -0.343 3.520 3.960 -0.160 0.000 0.292 110 G C 0.297 175.244 174.900 0.079 0.000 1.162 110 G CA 0.425 45.551 45.100 0.044 0.000 0.964 110 G HN 1.145 nan 8.290 nan 0.000 0.541 111 N N 0.843 119.604 118.700 0.102 0.000 2.328 111 N HA 0.388 5.032 4.740 -0.160 0.000 0.247 111 N C -0.138 175.543 175.510 0.284 0.000 1.165 111 N CA -0.026 53.116 53.050 0.154 0.000 0.873 111 N CB 0.644 39.174 38.487 0.071 0.000 1.125 111 N HN 0.663 nan 8.380 nan 0.000 0.513 112 E N 0.896 121.254 120.200 0.265 0.000 2.256 112 E HA 0.306 4.560 4.350 -0.160 0.000 0.267 112 E C -1.515 175.179 176.600 0.157 0.000 0.892 112 E CA -1.093 55.481 56.400 0.290 0.000 0.775 112 E CB 2.694 32.491 29.700 0.162 0.000 1.207 112 E HN 0.084 nan 8.360 nan 0.000 0.420 113 L N 3.456 124.710 121.223 0.052 0.000 2.282 113 L HA 0.469 4.712 4.340 -0.160 0.000 0.288 113 L C -1.269 175.588 176.870 -0.022 0.000 1.033 113 L CA -0.134 54.544 54.840 -0.270 0.000 0.807 113 L CB 0.684 42.220 42.059 -0.872 0.000 1.209 113 L HN 0.486 nan 8.230 nan 0.000 0.423 114 I N 5.013 125.551 120.570 -0.053 0.000 2.362 114 I HA 0.383 4.457 4.170 -0.160 0.000 0.289 114 I C -0.362 175.709 176.117 -0.077 0.000 0.994 114 I CA -0.489 60.799 61.300 -0.020 0.000 1.158 114 I CB 1.531 39.515 38.000 -0.027 0.000 1.315 114 I HN 0.580 nan 8.210 nan 0.000 0.451 115 Q N 4.557 124.302 119.800 -0.091 0.000 2.333 115 Q HA 0.452 4.695 4.340 -0.160 0.000 0.268 115 Q C -1.055 174.677 176.000 -0.447 0.000 1.007 115 Q CA -0.502 55.156 55.803 -0.241 0.000 0.810 115 Q CB 2.500 31.115 28.738 -0.204 0.000 1.264 115 Q HN 0.565 nan 8.270 nan 0.000 0.452 116 T N 2.695 116.995 114.554 -0.424 0.000 2.823 116 T HA 0.552 4.806 4.350 -0.160 0.000 0.279 116 T C -1.183 173.238 174.700 -0.465 0.000 0.998 116 T CA -0.391 61.471 62.100 -0.397 0.000 0.994 116 T CB 0.483 69.260 68.868 -0.151 0.000 0.960 116 T HN 0.264 nan 8.240 nan 0.000 0.448 117 Y N 0.961 121.212 120.300 -0.081 0.000 2.524 117 Y HA 0.659 5.120 4.550 -0.147 0.000 0.344 117 Y C 0.649 176.583 175.900 0.057 0.000 1.012 117 Y CA -1.168 56.883 58.100 -0.082 0.000 1.068 117 Y CB 2.022 40.221 38.460 -0.435 0.000 1.249 117 Y HN 0.679 nan 8.280 nan 0.000 0.468 118 T N -0.591 114.180 114.554 0.362 0.000 2.991 118 T HA 0.622 4.876 4.350 -0.160 0.000 0.303 118 T C -1.913 173.061 174.700 0.456 0.000 1.015 118 T CA -0.786 61.521 62.100 0.345 0.000 1.007 118 T CB 1.272 70.254 68.868 0.191 0.000 1.034 118 T HN 0.595 nan 8.240 nan 0.000 0.446 119 Y N 2.038 122.505 120.300 0.278 0.000 2.399 119 Y HA 0.405 4.870 4.550 -0.142 0.000 0.327 119 Y C -0.137 175.791 175.900 0.046 0.000 1.111 119 Y CA -0.819 57.363 58.100 0.137 0.000 1.047 119 Y CB 1.445 39.934 38.460 0.048 0.000 1.259 119 Y HN 0.868 nan 8.280 nan 0.000 0.434 120 E N 4.217 124.108 120.200 -0.515 0.000 2.294 120 E HA -0.249 4.005 4.350 -0.160 0.000 0.228 120 E C 1.043 177.543 176.600 -0.166 0.000 1.253 120 E CA 1.673 57.814 56.400 -0.432 0.000 0.716 120 E CB -1.454 27.845 29.700 -0.669 0.000 1.184 120 E HN 1.419 nan 8.360 nan 0.000 0.374 121 G N -2.200 106.562 108.800 -0.063 0.000 2.157 121 G HA2 -0.312 3.552 3.960 -0.160 0.000 0.248 121 G HA3 -0.312 3.552 3.960 -0.160 0.000 0.248 121 G C 0.224 175.152 174.900 0.047 0.000 0.979 121 G CA 0.131 45.227 45.100 -0.007 0.000 0.650 121 G HN 0.365 nan 8.290 nan 0.000 0.529 122 V N 0.372 120.349 119.914 0.105 0.000 2.604 122 V HA 0.715 4.739 4.120 -0.160 0.000 0.305 122 V C 0.054 176.304 176.094 0.259 0.000 1.043 122 V CA -0.635 61.769 62.300 0.174 0.000 0.888 122 V CB 1.984 33.928 31.823 0.201 0.000 0.995 122 V HN 0.432 nan 8.190 nan 0.000 0.429 123 E N 2.950 123.276 120.200 0.210 0.000 2.199 123 E HA 0.817 5.071 4.350 -0.160 0.000 0.269 123 E C -0.904 175.805 176.600 0.182 0.000 0.899 123 E CA -0.565 55.948 56.400 0.189 0.000 0.772 123 E CB 2.078 31.845 29.700 0.111 0.000 1.155 123 E HN 0.920 nan 8.360 nan 0.000 0.408 124 A N 3.784 126.692 122.820 0.145 0.000 2.587 124 A HA 0.704 4.927 4.320 -0.160 0.000 0.293 124 A C -1.427 176.159 177.584 0.003 0.000 1.087 124 A CA -0.870 51.238 52.037 0.118 0.000 0.692 124 A CB 1.671 20.790 19.000 0.198 0.000 1.291 124 A HN 0.603 nan 8.150 nan 0.000 0.407 125 K N 0.432 120.817 120.400 -0.025 0.000 2.482 125 K HA 0.727 4.951 4.320 -0.160 0.000 0.257 125 K C -1.240 175.262 176.600 -0.163 0.000 0.969 125 K CA -0.846 55.359 56.287 -0.137 0.000 0.842 125 K CB 2.853 35.297 32.500 -0.095 0.000 1.359 125 K HN 0.663 nan 8.250 nan 0.000 0.441 126 R N 1.529 121.904 120.500 -0.208 0.000 2.538 126 R HA 0.493 4.737 4.340 -0.160 0.000 0.292 126 R C -0.884 175.312 176.300 -0.174 0.000 1.008 126 R CA -0.665 55.278 56.100 -0.262 0.000 0.896 126 R CB 1.517 31.623 30.300 -0.323 0.000 1.187 126 R HN 0.514 nan 8.270 nan 0.000 0.440 127 I N 3.523 123.950 120.570 -0.238 0.000 2.378 127 I HA 0.401 4.474 4.170 -0.160 0.000 0.291 127 I C -0.796 175.220 176.117 -0.168 0.000 0.992 127 I CA -0.700 60.550 61.300 -0.083 0.000 1.154 127 I CB 1.062 39.038 38.000 -0.040 0.000 1.315 127 I HN 0.328 nan 8.210 nan 0.000 0.448 128 F N 4.723 124.685 119.950 0.019 0.000 2.480 128 F HA 0.521 4.950 4.527 -0.164 0.000 0.329 128 F C 0.292 176.237 175.800 0.240 0.000 1.091 128 F CA -0.847 57.226 58.000 0.123 0.000 0.972 128 F CB 1.291 40.385 39.000 0.156 0.000 1.150 128 F HN 0.213 nan 8.300 nan 0.000 0.467 129 K N 1.587 122.225 120.400 0.396 0.000 2.138 129 K HA 0.340 4.564 4.320 -0.160 0.000 0.263 129 K C -0.515 176.256 176.600 0.285 0.000 0.965 129 K CA -1.080 55.391 56.287 0.307 0.000 0.868 129 K CB 2.014 34.602 32.500 0.147 0.000 1.083 129 K HN 0.515 nan 8.250 nan 0.000 0.443 130 K N 2.130 122.584 120.400 0.089 0.000 2.298 130 K HA 0.003 4.226 4.320 -0.160 0.000 0.280 130 K C 0.028 176.493 176.600 -0.226 0.000 1.032 130 K CA -0.042 56.019 56.287 -0.378 0.000 0.958 130 K CB 0.775 32.839 32.500 -0.727 0.000 0.978 130 K HN 0.438 nan 8.250 nan 0.000 0.472 131 E N 0.000 120.044 120.200 -0.260 0.000 2.725 131 E HA 0.000 4.254 4.350 -0.160 0.000 0.291 131 E CA 0.000 56.313 56.400 -0.146 0.000 0.976 131 E CB 0.000 29.622 29.700 -0.130 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440