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 1i9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKTIVLGV IGSDCHAVGN KILDHAFTNA GFNVVNIGVL SPQENFIKAA DATA SEQUENCE IETKADAILV SSLYGQGEID CKGLRQKCDE AGLEGILLYV GGNIVVGKQH DATA SEQUENCE WPDVEKRFKD MGYDRVYAPG TPPEVGIADL KKDLNIE 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 0.000 176.209 176.300 -0.151 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.191 0.000 1.302 2 E N 3.703 123.827 120.200 -0.126 0.000 2.529 2 E HA -0.007 4.342 4.350 -0.000 0.000 0.259 2 E C -0.603 175.898 176.600 -0.164 0.000 0.966 2 E CA 0.543 56.876 56.400 -0.111 0.000 0.937 2 E CB 0.811 30.469 29.700 -0.071 0.000 0.923 2 E HN 0.365 nan 8.360 nan 0.000 0.468 3 K N 3.515 123.840 120.400 -0.126 0.000 2.350 3 K HA 0.066 4.386 4.320 -0.000 0.000 0.279 3 K C -0.666 175.887 176.600 -0.079 0.000 1.027 3 K CA 0.022 56.229 56.287 -0.132 0.000 0.969 3 K CB 0.480 32.939 32.500 -0.069 0.000 0.954 3 K HN 0.247 nan 8.250 nan 0.000 0.474 4 K N 2.069 122.439 120.400 -0.050 0.000 2.482 4 K HA 0.322 4.642 4.320 -0.000 0.000 0.257 4 K C -0.998 175.733 176.600 0.218 0.000 0.969 4 K CA -0.791 55.555 56.287 0.099 0.000 0.842 4 K CB 2.049 34.664 32.500 0.192 0.000 1.359 4 K HN 0.566 nan 8.250 nan 0.000 0.441 5 T N 2.078 116.734 114.554 0.171 0.000 2.824 5 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 5 T C 0.220 174.974 174.700 0.090 0.000 0.995 5 T CA -0.706 61.472 62.100 0.131 0.000 1.009 5 T CB 0.498 69.405 68.868 0.065 0.000 0.955 5 T HN 0.549 nan 8.240 nan 0.000 0.452 6 I N -0.409 120.182 120.570 0.034 0.000 2.689 6 I HA 0.812 4.982 4.170 -0.000 0.000 0.299 6 I C -1.002 175.073 176.117 -0.069 0.000 1.059 6 I CA -1.346 59.905 61.300 -0.082 0.000 1.055 6 I CB 1.846 39.687 38.000 -0.266 0.000 1.243 6 I HN 0.222 nan 8.210 nan 0.000 0.425 7 V N 5.341 125.222 119.914 -0.055 0.000 2.465 7 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 7 V C -0.244 175.834 176.094 -0.026 0.000 1.045 7 V CA -0.447 61.840 62.300 -0.022 0.000 0.938 7 V CB 1.415 33.267 31.823 0.049 0.000 0.986 7 V HN 0.590 nan 8.190 nan 0.000 0.467 8 L N 4.608 125.795 121.223 -0.060 0.000 2.385 8 L HA 1.005 5.345 4.340 -0.000 0.000 0.273 8 L C -0.021 176.809 176.870 -0.067 0.000 0.990 8 L CA 0.435 55.245 54.840 -0.051 0.000 0.821 8 L CB 1.818 43.801 42.059 -0.127 0.000 1.279 8 L HN 0.771 nan 8.230 nan 0.000 0.412 9 G N 2.852 111.693 108.800 0.067 0.000 2.608 9 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 9 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 9 G C -2.151 172.875 174.900 0.211 0.000 1.425 9 G CA -0.546 44.522 45.100 -0.053 0.000 0.787 9 G HN 0.474 nan 8.290 nan 0.000 0.484 10 V N 0.973 120.965 119.914 0.130 0.000 2.448 10 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 10 V C 0.069 176.270 176.094 0.178 0.000 1.025 10 V CA -0.691 61.692 62.300 0.138 0.000 0.859 10 V CB 1.377 33.215 31.823 0.025 0.000 0.988 10 V HN 0.753 nan 8.190 nan 0.000 0.431 11 I N 3.916 124.609 120.570 0.205 0.000 2.499 11 I HA 0.737 4.907 4.170 -0.000 0.000 0.296 11 I C 1.076 177.236 176.117 0.072 0.000 0.992 11 I CA 1.221 62.670 61.300 0.248 0.000 1.297 11 I CB 1.333 39.431 38.000 0.164 0.000 1.410 11 I HN 0.934 nan 8.210 nan 0.000 0.507 12 G N 4.469 113.342 108.800 0.122 0.000 2.509 12 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.259 12 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.259 12 G C 0.270 175.193 174.900 0.038 0.000 1.169 12 G CA 0.195 45.367 45.100 0.120 0.000 0.953 12 G HN 0.610 nan 8.290 nan 0.000 0.563 13 S N 1.397 117.155 115.700 0.096 0.000 2.622 13 S HA 0.304 4.774 4.470 -0.000 0.000 0.236 13 S C 0.102 174.621 174.600 -0.135 0.000 0.956 13 S CA 0.464 58.712 58.200 0.079 0.000 0.971 13 S CB 0.112 63.464 63.200 0.254 0.000 0.782 13 S HN 0.642 nan 8.310 nan 0.000 0.468 14 D N 1.401 121.414 120.400 -0.645 0.000 2.277 14 D HA 0.135 4.775 4.640 -0.000 0.000 0.249 14 D C 0.908 177.056 176.300 -0.255 0.000 1.134 14 D CA -0.544 52.971 54.000 -0.807 0.000 0.863 14 D CB 0.924 41.011 40.800 -1.189 0.000 1.143 14 D HN 0.334 nan 8.370 nan 0.000 0.458 15 C N 2.690 121.906 119.300 -0.140 0.000 2.974 15 C HA 0.389 4.849 4.460 -0.000 0.000 0.282 15 C C 0.584 175.513 174.990 -0.102 0.000 1.292 15 C CA -0.665 58.287 59.018 -0.110 0.000 1.710 15 C CB -1.915 25.759 27.740 -0.110 0.000 2.036 15 C HN 0.517 nan 8.230 nan 0.000 0.629 16 H N 1.035 120.070 119.070 -0.058 0.000 2.886 16 H HA 0.437 4.993 4.556 -0.000 0.000 0.329 16 H C 1.052 176.362 175.328 -0.030 0.000 1.044 16 H CA 1.183 57.215 56.048 -0.027 0.000 1.456 16 H CB 0.969 30.725 29.762 -0.010 0.000 1.464 16 H HN 0.483 nan 8.280 nan 0.000 0.573 17 A N 3.005 125.869 122.820 0.074 0.000 2.226 17 A HA 0.092 4.412 4.320 -0.000 0.000 0.207 17 A C 1.860 179.465 177.584 0.034 0.000 1.293 17 A CA 0.008 52.064 52.037 0.032 0.000 0.968 17 A CB 0.073 19.073 19.000 0.000 0.000 1.044 17 A HN 0.520 nan 8.150 nan 0.000 0.493 18 V N 0.249 120.191 119.914 0.047 0.000 2.379 18 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 18 V C 2.768 178.878 176.094 0.026 0.000 1.044 18 V CA 2.046 64.363 62.300 0.028 0.000 1.036 18 V CB -1.235 30.605 31.823 0.029 0.000 0.664 18 V HN 0.525 nan 8.190 nan 0.000 0.453 19 G N 0.345 109.165 108.800 0.034 0.000 2.432 19 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 19 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 19 G C 1.513 176.431 174.900 0.029 0.000 1.135 19 G CA 0.971 46.085 45.100 0.024 0.000 0.767 19 G HN 0.531 nan 8.290 nan 0.000 0.550 20 N N 0.851 119.568 118.700 0.028 0.000 2.084 20 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 20 N C 2.110 177.639 175.510 0.032 0.000 1.030 20 N CA 1.571 54.634 53.050 0.022 0.000 0.849 20 N CB -0.308 38.186 38.487 0.011 0.000 1.012 20 N HN 0.346 nan 8.380 nan 0.000 0.423 21 K N 0.156 120.574 120.400 0.029 0.000 2.032 21 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 21 K C 2.080 178.719 176.600 0.065 0.000 1.048 21 K CA 1.011 57.320 56.287 0.037 0.000 0.927 21 K CB 0.016 32.524 32.500 0.013 0.000 0.712 21 K HN 0.146 nan 8.250 nan 0.000 0.441 22 I N 1.384 121.985 120.570 0.052 0.000 2.315 22 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 22 I C 2.229 178.436 176.117 0.149 0.000 1.117 22 I CA 1.142 62.487 61.300 0.076 0.000 1.404 22 I CB -0.977 37.045 38.000 0.037 0.000 1.071 22 I HN 0.238 nan 8.210 nan 0.000 0.419 23 L N 0.311 121.612 121.223 0.131 0.000 2.046 23 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 23 L C 2.407 179.426 176.870 0.248 0.000 1.077 23 L CA 1.471 56.432 54.840 0.203 0.000 0.747 23 L CB -0.530 41.591 42.059 0.102 0.000 0.896 23 L HN 0.238 nan 8.230 nan 0.000 0.432 24 D N -0.430 120.059 120.400 0.147 0.000 2.087 24 D HA -0.295 4.345 4.640 -0.000 0.000 0.192 24 D C 2.003 178.416 176.300 0.188 0.000 0.993 24 D CA 1.905 55.986 54.000 0.134 0.000 0.828 24 D CB -0.075 40.774 40.800 0.083 0.000 0.968 24 D HN 0.360 nan 8.370 nan 0.000 0.448 25 H N -0.094 119.027 119.070 0.086 0.000 2.265 25 H HA -0.153 4.403 4.556 -0.000 0.000 0.293 25 H C 1.871 177.250 175.328 0.085 0.000 1.089 25 H CA 3.161 59.252 56.048 0.072 0.000 1.244 25 H CB -0.444 29.346 29.762 0.046 0.000 1.355 25 H HN 0.175 nan 8.280 nan 0.000 0.485 26 A N -0.531 122.392 122.820 0.171 0.000 1.898 26 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 26 A C 2.276 179.860 177.584 0.000 0.000 1.181 26 A CA 1.397 53.463 52.037 0.048 0.000 0.620 26 A CB -0.976 18.055 19.000 0.051 0.000 0.819 26 A HN 0.482 nan 8.150 nan 0.000 0.442 27 F N 0.530 120.503 119.950 0.038 0.000 2.186 27 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 27 F C 2.737 178.640 175.800 0.172 0.000 1.090 27 F CA 1.856 59.911 58.000 0.093 0.000 1.307 27 F CB -0.629 38.347 39.000 -0.039 0.000 1.019 27 F HN 0.135 nan 8.300 nan 0.000 0.489 28 T N -0.409 114.283 114.554 0.230 0.000 2.746 28 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 28 T C 1.714 176.433 174.700 0.033 0.000 1.039 28 T CA 1.465 63.640 62.100 0.126 0.000 1.142 28 T CB -0.340 68.561 68.868 0.054 0.000 0.866 28 T HN 0.106 nan 8.240 nan 0.000 0.444 29 N N 1.300 119.964 118.700 -0.060 0.000 2.364 29 N HA 0.052 4.792 4.740 -0.000 0.000 0.183 29 N C 1.604 177.082 175.510 -0.055 0.000 1.022 29 N CA 0.825 53.808 53.050 -0.111 0.000 0.883 29 N CB -0.288 38.069 38.487 -0.218 0.000 0.965 29 N HN 0.431 nan 8.380 nan 0.000 0.438 30 A N -0.848 121.971 122.820 -0.003 0.000 2.251 30 A HA 0.455 4.775 4.320 -0.000 0.000 0.209 30 A C 1.434 178.972 177.584 -0.075 0.000 1.187 30 A CA 0.769 52.801 52.037 -0.009 0.000 0.823 30 A CB -0.137 18.889 19.000 0.044 0.000 0.846 30 A HN 0.288 nan 8.150 nan 0.000 0.486 31 G N -2.037 106.728 108.800 -0.059 0.000 2.184 31 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 31 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 31 G C -0.020 174.763 174.900 -0.196 0.000 0.995 31 G CA -0.166 44.845 45.100 -0.149 0.000 0.651 31 G HN 0.278 nan 8.290 nan 0.000 0.511 32 F N 1.312 121.294 119.950 0.053 0.000 2.410 32 F HA 0.350 4.877 4.527 -0.000 0.000 0.334 32 F C 1.103 176.935 175.800 0.052 0.000 1.134 32 F CA -0.305 57.741 58.000 0.078 0.000 1.227 32 F CB 0.692 39.793 39.000 0.169 0.000 1.194 32 F HN 0.077 nan 8.300 nan 0.000 0.571 33 N N 2.028 120.867 118.700 0.230 0.000 2.439 33 N HA 0.206 4.945 4.740 -0.000 0.000 0.243 33 N C -1.466 174.120 175.510 0.127 0.000 1.088 33 N CA -0.264 52.866 53.050 0.134 0.000 0.940 33 N CB 0.563 39.100 38.487 0.082 0.000 1.180 33 N HN 0.295 nan 8.380 nan 0.000 0.505 34 V N 4.370 124.344 119.914 0.101 0.000 2.385 34 V HA 0.138 4.257 4.120 -0.000 0.000 0.269 34 V C 0.366 176.466 176.094 0.010 0.000 1.043 34 V CA -0.681 61.645 62.300 0.045 0.000 0.906 34 V CB 1.227 33.080 31.823 0.050 0.000 0.995 34 V HN 0.349 nan 8.190 nan 0.000 0.467 35 V N 5.067 124.972 119.914 -0.015 0.000 2.322 35 V HA 0.245 4.365 4.120 -0.000 0.000 0.258 35 V C 0.409 176.468 176.094 -0.059 0.000 1.074 35 V CA -0.395 61.888 62.300 -0.029 0.000 0.909 35 V CB 0.634 32.441 31.823 -0.026 0.000 1.090 35 V HN 0.846 nan 8.190 nan 0.000 0.486 36 N N 4.789 123.456 118.700 -0.056 0.000 2.462 36 N HA 0.279 5.019 4.740 -0.000 0.000 0.242 36 N C 0.702 176.148 175.510 -0.105 0.000 1.010 36 N CA -0.552 52.453 53.050 -0.076 0.000 0.939 36 N CB 1.157 39.618 38.487 -0.043 0.000 1.127 36 N HN 0.708 nan 8.380 nan 0.000 0.509 37 I N 0.570 121.035 120.570 -0.176 0.000 3.793 37 I HA 0.396 4.566 4.170 -0.000 0.000 0.315 37 I C 1.009 177.007 176.117 -0.199 0.000 1.275 37 I CA -0.186 60.985 61.300 -0.216 0.000 1.214 37 I CB -0.483 37.304 38.000 -0.354 0.000 1.018 37 I HN 0.466 nan 8.210 nan 0.000 0.439 38 G N 1.910 110.615 108.800 -0.157 0.000 2.645 38 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.239 38 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.239 38 G C -0.105 174.731 174.900 -0.107 0.000 1.331 38 G CA 0.114 45.151 45.100 -0.104 0.000 0.890 38 G HN 0.931 nan 8.290 nan 0.000 0.572 39 V N -1.701 118.171 119.914 -0.070 0.000 3.214 39 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 39 V C 1.801 177.857 176.094 -0.063 0.000 1.078 39 V CA 0.342 62.607 62.300 -0.057 0.000 1.077 39 V CB 0.832 32.627 31.823 -0.047 0.000 1.121 39 V HN 2.078 nan 8.190 nan 0.000 0.468 40 L N 0.415 121.602 121.223 -0.060 0.000 3.634 40 L HA -0.152 4.188 4.340 -0.000 0.000 0.423 40 L C 0.429 177.289 176.870 -0.017 0.000 1.253 40 L CA 0.673 55.487 54.840 -0.044 0.000 0.885 40 L CB -1.925 40.111 42.059 -0.037 0.000 1.789 40 L HN 0.883 nan 8.230 nan 0.000 0.904 41 S N 0.727 116.429 115.700 0.004 0.000 2.429 41 S HA 0.502 4.972 4.470 -0.000 0.000 0.302 41 S C -1.755 172.943 174.600 0.163 0.000 1.115 41 S CA -0.997 57.205 58.200 0.003 0.000 1.095 41 S CB 1.426 64.495 63.200 -0.218 0.000 0.987 41 S HN 0.150 nan 8.310 nan 0.000 0.474 42 P HA 0.134 nan 4.420 nan 0.000 0.272 42 P C 0.485 177.956 177.300 0.284 0.000 1.240 42 P CA -0.301 62.904 63.100 0.175 0.000 0.791 42 P CB 0.649 32.411 31.700 0.104 0.000 0.978 43 Q N 0.355 120.293 119.800 0.230 0.000 2.118 43 Q HA -0.259 4.080 4.340 -0.000 0.000 0.211 43 Q C 1.745 177.890 176.000 0.242 0.000 0.998 43 Q CA 2.107 58.042 55.803 0.220 0.000 0.872 43 Q CB -0.386 28.408 28.738 0.094 0.000 0.925 43 Q HN 0.524 nan 8.270 nan 0.000 0.414 44 E N 0.382 120.672 120.200 0.150 0.000 2.209 44 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 44 E C 1.320 177.980 176.600 0.101 0.000 0.993 44 E CA 1.067 57.529 56.400 0.104 0.000 0.819 44 E CB -0.177 29.563 29.700 0.066 0.000 0.745 44 E HN 0.398 nan 8.360 nan 0.000 0.477 45 N N -0.984 117.779 118.700 0.105 0.000 2.300 45 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 45 N C 1.211 176.713 175.510 -0.014 0.000 1.016 45 N CA 0.332 53.385 53.050 0.004 0.000 0.876 45 N CB -0.075 38.361 38.487 -0.086 0.000 0.979 45 N HN 0.087 nan 8.380 nan 0.000 0.432 46 F N 1.405 121.358 119.950 0.006 0.000 2.146 46 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 46 F C 2.106 177.904 175.800 -0.003 0.000 1.096 46 F CA 0.821 58.823 58.000 0.002 0.000 1.275 46 F CB -0.259 38.750 39.000 0.015 0.000 1.008 46 F HN -0.029 nan 8.300 nan 0.000 0.480 47 I N -0.243 120.449 120.570 0.203 0.000 2.202 47 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 47 I C 2.487 178.641 176.117 0.062 0.000 1.091 47 I CA 1.306 62.669 61.300 0.105 0.000 1.368 47 I CB -0.401 37.646 38.000 0.080 0.000 1.058 47 I HN 0.034 nan 8.210 nan 0.000 0.410 48 K N 0.836 121.266 120.400 0.049 0.000 2.063 48 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 48 K C 2.175 178.783 176.600 0.012 0.000 1.048 48 K CA 1.702 58.002 56.287 0.023 0.000 0.928 48 K CB -0.152 32.355 32.500 0.012 0.000 0.713 48 K HN 0.339 nan 8.250 nan 0.000 0.442 49 A N 0.810 123.634 122.820 0.006 0.000 1.898 49 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 49 A C 2.266 179.855 177.584 0.007 0.000 1.181 49 A CA 1.735 53.767 52.037 -0.009 0.000 0.620 49 A CB -0.637 18.338 19.000 -0.041 0.000 0.819 49 A HN 0.433 nan 8.150 nan 0.000 0.442 50 A N 0.072 122.909 122.820 0.028 0.000 1.883 50 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 50 A C 2.130 179.725 177.584 0.018 0.000 1.186 50 A CA 1.634 53.688 52.037 0.027 0.000 0.624 50 A CB -0.605 18.420 19.000 0.041 0.000 0.822 50 A HN 0.502 nan 8.150 nan 0.000 0.444 51 I N -0.543 120.038 120.570 0.018 0.000 2.202 51 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 51 I C 2.463 178.585 176.117 0.009 0.000 1.091 51 I CA 1.565 62.872 61.300 0.013 0.000 1.368 51 I CB -0.528 37.479 38.000 0.013 0.000 1.058 51 I HN 0.408 nan 8.210 nan 0.000 0.410 52 E N 0.195 120.399 120.200 0.007 0.000 2.160 52 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 52 E C 1.773 178.376 176.600 0.004 0.000 0.991 52 E CA 1.927 58.329 56.400 0.003 0.000 0.810 52 E CB -0.160 29.539 29.700 -0.001 0.000 0.742 52 E HN 0.585 nan 8.360 nan 0.000 0.466 53 T N -2.466 112.092 114.554 0.005 0.000 3.054 53 T HA 0.194 4.544 4.350 -0.000 0.000 0.255 53 T C 0.410 175.117 174.700 0.012 0.000 1.035 53 T CA -0.422 61.682 62.100 0.007 0.000 0.941 53 T CB 0.125 68.997 68.868 0.006 0.000 1.026 53 T HN -0.029 nan 8.240 nan 0.000 0.533 54 K N 1.183 121.589 120.400 0.011 0.000 3.077 54 K HA -0.130 4.190 4.320 -0.000 0.000 0.264 54 K C 0.355 176.965 176.600 0.017 0.000 1.008 54 K CA 0.174 56.469 56.287 0.013 0.000 0.740 54 K CB -2.098 30.409 32.500 0.013 0.000 1.273 54 K HN 0.764 nan 8.250 nan 0.000 0.477 55 A N 0.828 123.657 122.820 0.015 0.000 2.531 55 A HA -0.022 4.297 4.320 -0.000 0.000 0.236 55 A C 1.114 178.706 177.584 0.012 0.000 1.062 55 A CA 0.281 52.327 52.037 0.015 0.000 0.760 55 A CB 0.238 19.242 19.000 0.007 0.000 0.995 55 A HN 0.332 nan 8.150 nan 0.000 0.501 56 D N 0.457 120.868 120.400 0.019 0.000 2.271 56 D HA 0.293 4.933 4.640 -0.000 0.000 0.206 56 D C 0.612 176.897 176.300 -0.026 0.000 0.967 56 D CA 1.649 55.660 54.000 0.017 0.000 0.867 56 D CB 0.282 41.118 40.800 0.060 0.000 0.960 56 D HN 0.726 nan 8.370 nan 0.000 0.509 57 A N 0.266 123.048 122.820 -0.064 0.000 2.612 57 A HA 0.611 4.931 4.320 -0.000 0.000 0.293 57 A C -1.550 175.956 177.584 -0.130 0.000 1.075 57 A CA -0.614 51.336 52.037 -0.146 0.000 0.680 57 A CB 1.273 20.094 19.000 -0.299 0.000 1.279 57 A HN 0.006 nan 8.150 nan 0.000 0.411 58 I N 1.361 121.860 120.570 -0.118 0.000 2.410 58 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 58 I C -1.332 174.757 176.117 -0.046 0.000 1.009 58 I CA -0.597 60.684 61.300 -0.030 0.000 1.111 58 I CB 1.608 39.633 38.000 0.042 0.000 1.262 58 I HN 0.395 nan 8.210 nan 0.000 0.443 59 L N 7.759 128.951 121.223 -0.051 0.000 2.276 59 L HA 0.369 4.709 4.340 -0.000 0.000 0.286 59 L C -0.156 176.770 176.870 0.093 0.000 1.024 59 L CA -0.375 54.449 54.840 -0.026 0.000 0.826 59 L CB 1.482 43.406 42.059 -0.224 0.000 1.211 59 L HN 0.260 nan 8.230 nan 0.000 0.422 60 V N 2.520 122.484 119.914 0.083 0.000 2.368 60 V HA 0.349 4.469 4.120 -0.000 0.000 0.266 60 V C 0.517 176.640 176.094 0.047 0.000 1.045 60 V CA -0.313 62.000 62.300 0.021 0.000 0.899 60 V CB 1.206 32.947 31.823 -0.136 0.000 1.006 60 V HN 0.773 nan 8.190 nan 0.000 0.470 61 S N 3.893 119.650 115.700 0.095 0.000 2.508 61 S HA 0.576 5.046 4.470 -0.000 0.000 0.284 61 S C -0.121 174.504 174.600 0.041 0.000 1.192 61 S CA -0.315 57.912 58.200 0.045 0.000 1.070 61 S CB 1.189 64.412 63.200 0.038 0.000 1.004 61 S HN 0.788 nan 8.310 nan 0.000 0.493 62 S N 5.050 120.757 115.700 0.012 0.000 2.779 62 S HA 0.470 4.940 4.470 -0.000 0.000 0.293 62 S C 0.067 174.688 174.600 0.035 0.000 1.150 62 S CA -0.736 57.491 58.200 0.046 0.000 1.057 62 S CB 0.510 63.758 63.200 0.081 0.000 1.021 62 S HN 0.666 nan 8.310 nan 0.000 0.485 63 L N 4.407 125.640 121.223 0.016 0.000 2.425 63 L HA 0.215 4.555 4.340 -0.000 0.000 0.215 63 L C 1.816 178.687 176.870 0.001 0.000 1.065 63 L CA 1.005 55.784 54.840 -0.103 0.000 0.842 63 L CB -1.317 40.500 42.059 -0.403 0.000 1.033 63 L HN 0.924 nan 8.230 nan 0.000 0.474 64 Y N -0.067 120.212 120.300 -0.034 0.000 2.546 64 Y HA 0.471 5.021 4.550 -0.000 0.000 0.287 64 Y C 1.418 177.350 175.900 0.054 0.000 1.158 64 Y CA -0.329 57.808 58.100 0.062 0.000 1.307 64 Y CB -0.790 37.781 38.460 0.186 0.000 1.036 64 Y HN 0.200 nan 8.280 nan 0.000 0.532 65 G N 0.216 109.096 108.800 0.132 0.000 2.254 65 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.225 65 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.225 65 G C 0.972 175.833 174.900 -0.065 0.000 1.003 65 G CA 0.264 45.369 45.100 0.008 0.000 0.622 65 G HN 0.458 nan 8.290 nan 0.000 0.507 66 Q N 0.623 120.229 119.800 -0.324 0.000 2.365 66 Q HA 0.313 4.653 4.340 -0.000 0.000 0.203 66 Q C 2.374 178.428 176.000 0.089 0.000 0.929 66 Q CA 0.445 56.101 55.803 -0.244 0.000 0.948 66 Q CB 0.231 28.615 28.738 -0.590 0.000 1.043 66 Q HN 0.548 nan 8.270 nan 0.000 0.505 67 G N 1.198 110.145 108.800 0.246 0.000 2.498 67 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 67 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 67 G C 1.135 176.202 174.900 0.278 0.000 1.119 67 G CA 0.450 45.721 45.100 0.285 0.000 0.766 67 G HN 0.399 nan 8.290 nan 0.000 0.552 68 E N -0.102 120.242 120.200 0.240 0.000 2.153 68 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 68 E C 2.279 178.852 176.600 -0.044 0.000 0.988 68 E CA 0.620 57.056 56.400 0.061 0.000 0.811 68 E CB -0.114 29.610 29.700 0.041 0.000 0.746 68 E HN 0.562 nan 8.360 nan 0.000 0.466 69 I N 1.117 121.699 120.570 0.019 0.000 2.277 69 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 69 I C 1.725 177.873 176.117 0.053 0.000 1.094 69 I CA 0.832 62.141 61.300 0.014 0.000 1.393 69 I CB -0.110 37.899 38.000 0.015 0.000 1.078 69 I HN 0.002 nan 8.210 nan 0.000 0.417 70 D N 0.301 120.768 120.400 0.111 0.000 2.269 70 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 70 D C 2.096 178.469 176.300 0.121 0.000 0.963 70 D CA 1.062 55.142 54.000 0.134 0.000 0.864 70 D CB -0.190 40.731 40.800 0.201 0.000 0.936 70 D HN 0.376 nan 8.370 nan 0.000 0.505 71 C N 0.741 120.124 119.300 0.138 0.000 2.563 71 C HA 0.073 4.532 4.460 -0.000 0.000 0.268 71 C C 1.304 176.412 174.990 0.197 0.000 1.365 71 C CA -0.779 58.362 59.018 0.205 0.000 1.754 71 C CB -0.310 27.584 27.740 0.256 0.000 1.932 71 C HN 0.112 nan 8.230 nan 0.000 0.536 72 K N 0.862 121.305 120.400 0.072 0.000 2.447 72 K HA 0.286 4.606 4.320 -0.000 0.000 0.281 72 K C 1.153 177.770 176.600 0.029 0.000 1.031 72 K CA 1.230 57.533 56.287 0.026 0.000 1.019 72 K CB 0.100 32.585 32.500 -0.026 0.000 0.918 72 K HN 0.549 nan 8.250 nan 0.000 0.476 73 G N 3.174 111.978 108.800 0.006 0.000 2.232 73 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 73 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 73 G C 0.591 175.471 174.900 -0.033 0.000 0.996 73 G CA 0.190 45.282 45.100 -0.013 0.000 0.626 73 G HN 0.588 nan 8.290 nan 0.000 0.509 74 L N 1.238 122.434 121.223 -0.044 0.000 2.012 74 L HA 0.182 4.522 4.340 -0.000 0.000 0.210 74 L C 2.705 179.498 176.870 -0.128 0.000 1.073 74 L CA 3.168 57.958 54.840 -0.083 0.000 0.748 74 L CB -0.617 41.377 42.059 -0.107 0.000 0.891 74 L HN 0.357 nan 8.230 nan 0.000 0.431 75 R N -0.289 120.093 120.500 -0.196 0.000 2.103 75 R HA -0.227 4.112 4.340 -0.000 0.000 0.242 75 R C 2.392 178.637 176.300 -0.092 0.000 1.142 75 R CA 2.143 58.143 56.100 -0.168 0.000 0.960 75 R CB -0.738 29.448 30.300 -0.189 0.000 0.858 75 R HN 0.653 nan 8.270 nan 0.000 0.439 76 Q N 0.022 119.779 119.800 -0.071 0.000 2.084 76 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 76 Q C 1.686 177.667 176.000 -0.031 0.000 0.978 76 Q CA 1.904 57.681 55.803 -0.043 0.000 0.844 76 Q CB 0.024 28.742 28.738 -0.034 0.000 0.898 76 Q HN 0.341 nan 8.270 nan 0.000 0.426 77 K N -0.678 119.705 120.400 -0.029 0.000 2.211 77 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 77 K C 2.118 178.710 176.600 -0.014 0.000 1.050 77 K CA 1.083 57.362 56.287 -0.013 0.000 0.945 77 K CB 0.019 32.518 32.500 -0.001 0.000 0.732 77 K HN 0.287 nan 8.250 nan 0.000 0.451 78 C N 1.235 120.517 119.300 -0.029 0.000 2.466 78 C HA -0.065 4.395 4.460 -0.000 0.000 0.278 78 C C 2.109 177.087 174.990 -0.021 0.000 1.288 78 C CA 0.548 59.551 59.018 -0.025 0.000 1.722 78 C CB -0.552 27.161 27.740 -0.045 0.000 2.017 78 C HN 0.485 nan 8.230 nan 0.000 0.488 79 D N 0.792 121.176 120.400 -0.028 0.000 2.097 79 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 79 D C 2.030 178.322 176.300 -0.013 0.000 0.989 79 D CA 1.251 55.238 54.000 -0.021 0.000 0.827 79 D CB -0.520 40.266 40.800 -0.024 0.000 0.966 79 D HN 0.582 nan 8.370 nan 0.000 0.456 80 E N 0.267 120.460 120.200 -0.011 0.000 2.204 80 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 80 E C 1.812 178.411 176.600 -0.002 0.000 0.990 80 E CA 0.845 57.242 56.400 -0.006 0.000 0.821 80 E CB 0.012 29.709 29.700 -0.005 0.000 0.750 80 E HN 0.181 nan 8.360 nan 0.000 0.477 81 A N -0.047 122.773 122.820 -0.001 0.000 2.206 81 A HA 0.219 4.539 4.320 -0.000 0.000 0.211 81 A C 1.678 179.263 177.584 0.002 0.000 1.158 81 A CA 0.830 52.869 52.037 0.003 0.000 0.761 81 A CB -0.236 18.768 19.000 0.007 0.000 0.801 81 A HN 0.323 nan 8.150 nan 0.000 0.473 82 G N -1.268 107.532 108.800 -0.001 0.000 2.132 82 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.234 82 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.234 82 G C 0.281 175.180 174.900 -0.001 0.000 0.989 82 G CA 0.239 45.338 45.100 -0.001 0.000 0.676 82 G HN 0.510 nan 8.290 nan 0.000 0.522 83 L N 0.472 121.693 121.223 -0.004 0.000 2.978 83 L HA 0.333 4.672 4.340 -0.000 0.000 0.239 83 L C 0.624 177.487 176.870 -0.011 0.000 1.293 83 L CA -0.537 54.300 54.840 -0.005 0.000 1.085 83 L CB 0.043 42.099 42.059 -0.006 0.000 1.432 83 L HN 0.162 nan 8.230 nan 0.000 0.512 84 E N 0.550 120.744 120.200 -0.009 0.000 2.413 84 E HA 0.240 4.590 4.350 -0.000 0.000 0.263 84 E C 1.294 177.890 176.600 -0.007 0.000 1.015 84 E CA 1.002 57.395 56.400 -0.011 0.000 0.916 84 E CB 0.481 30.176 29.700 -0.008 0.000 0.947 84 E HN 0.373 nan 8.360 nan 0.000 0.440 85 G N 2.787 111.582 108.800 -0.008 0.000 2.189 85 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 85 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 85 G C 0.426 175.327 174.900 0.001 0.000 0.975 85 G CA 0.186 45.286 45.100 -0.001 0.000 0.644 85 G HN 0.589 nan 8.290 nan 0.000 0.537 86 I N 1.096 121.661 120.570 -0.008 0.000 2.815 86 I HA 0.210 4.379 4.170 -0.000 0.000 0.291 86 I C 1.115 177.224 176.117 -0.012 0.000 1.209 86 I CA -0.441 60.852 61.300 -0.012 0.000 1.431 86 I CB 0.295 38.285 38.000 -0.018 0.000 1.351 86 I HN 0.146 nan 8.210 nan 0.000 0.585 87 L N 8.043 129.256 121.223 -0.017 0.000 2.455 87 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 87 L C -0.484 176.369 176.870 -0.027 0.000 1.174 87 L CA 0.103 54.938 54.840 -0.008 0.000 0.869 87 L CB 0.218 42.227 42.059 -0.083 0.000 1.130 87 L HN 0.506 nan 8.230 nan 0.000 0.474 88 L N 4.663 125.943 121.223 0.094 0.000 2.372 88 L HA 0.445 4.785 4.340 -0.000 0.000 0.273 88 L C -1.014 176.163 176.870 0.511 0.000 0.989 88 L CA -0.667 54.259 54.840 0.144 0.000 0.841 88 L CB 1.281 43.287 42.059 -0.088 0.000 1.225 88 L HN 0.380 nan 8.230 nan 0.000 0.414 89 Y N 2.309 122.746 120.300 0.228 0.000 2.446 89 Y HA 0.665 5.214 4.550 -0.001 0.000 0.338 89 Y C -0.050 175.982 175.900 0.222 0.000 1.055 89 Y CA -1.371 56.889 58.100 0.268 0.000 1.101 89 Y CB 2.360 40.967 38.460 0.245 0.000 1.221 89 Y HN 0.168 nan 8.280 nan 0.000 0.460 90 V N 1.745 121.816 119.914 0.261 0.000 2.733 90 V HA 0.963 5.082 4.120 -0.000 0.000 0.306 90 V C -0.586 175.538 176.094 0.051 0.000 1.084 90 V CA -0.088 62.187 62.300 -0.042 0.000 0.905 90 V CB 1.732 33.208 31.823 -0.579 0.000 1.010 90 V HN 0.924 nan 8.190 nan 0.000 0.424 91 G N 2.795 111.611 108.800 0.028 0.000 2.649 91 G HA2 0.853 4.813 3.960 -0.000 0.000 0.290 91 G HA3 0.853 4.813 3.960 -0.000 0.000 0.290 91 G C -0.020 174.867 174.900 -0.021 0.000 1.426 91 G CA 0.065 45.202 45.100 0.062 0.000 0.794 91 G HN 1.911 nan 8.290 nan 0.000 0.483 92 G N 0.091 108.872 108.800 -0.031 0.000 2.637 92 G HA2 0.014 3.974 3.960 -0.000 0.000 0.211 92 G HA3 0.014 3.974 3.960 -0.000 0.000 0.211 92 G C -0.759 174.103 174.900 -0.063 0.000 1.213 92 G CA 0.058 45.125 45.100 -0.054 0.000 1.207 92 G HN 1.315 nan 8.290 nan 0.000 0.559 93 N N 1.740 120.411 118.700 -0.050 0.000 2.841 93 N HA 0.475 5.215 4.740 -0.000 0.000 0.257 93 N C 1.113 176.631 175.510 0.015 0.000 1.396 93 N CA 0.140 53.176 53.050 -0.025 0.000 0.823 93 N CB 0.808 39.271 38.487 -0.041 0.000 1.162 93 N HN 0.759 nan 8.380 nan 0.000 0.503 94 I N -1.805 118.766 120.570 0.001 0.000 3.059 94 I HA 0.129 4.298 4.170 -0.000 0.000 0.270 94 I C 0.324 176.503 176.117 0.103 0.000 1.238 94 I CA 0.146 61.420 61.300 -0.043 0.000 1.478 94 I CB 0.034 37.782 38.000 -0.419 0.000 1.097 94 I HN 0.028 nan 8.210 nan 0.000 0.455 95 V N -0.959 119.031 119.914 0.126 0.000 3.103 95 V HA 0.545 4.665 4.120 -0.000 0.000 0.318 95 V C 0.174 176.319 176.094 0.086 0.000 1.114 95 V CA -0.848 61.542 62.300 0.149 0.000 1.020 95 V CB 1.789 33.714 31.823 0.170 0.000 1.085 95 V HN -0.077 nan 8.190 nan 0.000 0.446 96 V N 3.442 123.391 119.914 0.058 0.000 2.397 96 V HA 0.633 4.753 4.120 -0.000 0.000 0.262 96 V C 1.081 177.200 176.094 0.042 0.000 1.047 96 V CA 1.453 63.771 62.300 0.030 0.000 1.003 96 V CB -0.533 31.292 31.823 0.004 0.000 1.037 96 V HN 1.880 nan 8.190 nan 0.000 0.480 97 G N 4.615 113.440 108.800 0.042 0.000 2.756 97 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.678 97 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.678 97 G C -0.312 174.626 174.900 0.063 0.000 1.349 97 G CA -0.390 44.736 45.100 0.044 0.000 0.847 97 G HN 0.851 nan 8.290 nan 0.000 0.548 98 K N 0.764 121.198 120.400 0.057 0.000 2.436 98 K HA 0.297 4.616 4.320 -0.000 0.000 0.282 98 K C 0.354 177.009 176.600 0.092 0.000 1.044 98 K CA 0.562 56.892 56.287 0.071 0.000 1.028 98 K CB 0.024 32.556 32.500 0.054 0.000 0.919 98 K HN 0.547 nan 8.250 nan 0.000 0.474 99 Q N 2.064 121.943 119.800 0.131 0.000 2.456 99 Q HA 0.110 4.450 4.340 -0.000 0.000 0.283 99 Q C -0.959 175.164 176.000 0.205 0.000 1.084 99 Q CA -0.930 54.962 55.803 0.149 0.000 0.801 99 Q CB 1.780 30.596 28.738 0.129 0.000 1.434 99 Q HN 0.632 nan 8.270 nan 0.000 0.419 100 H N 2.145 121.267 119.070 0.088 0.000 3.138 100 H HA -0.096 4.460 4.556 -0.000 0.000 0.275 100 H C 0.269 175.667 175.328 0.117 0.000 0.997 100 H CA 0.487 56.593 56.048 0.096 0.000 1.460 100 H CB 0.370 30.159 29.762 0.045 0.000 1.524 100 H HN 0.796 nan 8.280 nan 0.000 0.532 101 W N 6.718 127.836 121.300 -0.304 0.000 2.358 101 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 101 W C -1.255 175.108 176.519 -0.260 0.000 1.208 101 W CA 0.770 57.980 57.345 -0.225 0.000 1.274 101 W CB -0.875 28.479 29.460 -0.176 0.000 1.138 101 W HN 0.628 nan 8.180 nan 0.000 0.515 102 P HA -0.177 nan 4.420 nan 0.000 0.216 102 P C 1.042 178.146 177.300 -0.327 0.000 1.150 102 P CA 2.210 65.068 63.100 -0.403 0.000 0.843 102 P CB -0.264 31.272 31.700 -0.275 0.000 0.787 103 D N -1.098 119.174 120.400 -0.214 0.000 2.117 103 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 103 D C 1.998 178.175 176.300 -0.205 0.000 0.987 103 D CA 1.010 54.951 54.000 -0.099 0.000 0.829 103 D CB -0.774 40.055 40.800 0.048 0.000 0.961 103 D HN 0.006 nan 8.370 nan 0.000 0.460 104 V N 0.895 120.594 119.914 -0.358 0.000 2.358 104 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 104 V C 2.433 178.224 176.094 -0.506 0.000 1.047 104 V CA 1.582 63.647 62.300 -0.393 0.000 1.035 104 V CB -0.442 31.056 31.823 -0.542 0.000 0.658 104 V HN 0.193 nan 8.190 nan 0.000 0.452 105 E N 0.682 120.340 120.200 -0.902 0.000 2.077 105 E HA -0.304 4.045 4.350 -0.000 0.000 0.193 105 E C 2.256 178.715 176.600 -0.235 0.000 0.989 105 E CA 1.742 57.774 56.400 -0.612 0.000 0.800 105 E CB -0.088 29.239 29.700 -0.622 0.000 0.746 105 E HN 0.634 nan 8.360 nan 0.000 0.452 106 K N 0.752 121.026 120.400 -0.209 0.000 2.097 106 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 106 K C 2.313 178.871 176.600 -0.070 0.000 1.050 106 K CA 1.323 57.546 56.287 -0.107 0.000 0.938 106 K CB -0.160 32.283 32.500 -0.095 0.000 0.718 106 K HN -0.039 nan 8.250 nan 0.000 0.442 107 R N -0.451 120.000 120.500 -0.082 0.000 2.096 107 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 107 R C 1.806 178.019 176.300 -0.144 0.000 1.139 107 R CA 2.101 58.129 56.100 -0.121 0.000 0.952 107 R CB -0.346 29.866 30.300 -0.146 0.000 0.854 107 R HN 0.252 nan 8.270 nan 0.000 0.436 108 F N 0.434 120.316 119.950 -0.114 0.000 2.335 108 F HA 0.100 4.627 4.527 -0.000 0.000 0.296 108 F C 2.234 178.086 175.800 0.087 0.000 1.091 108 F CA 0.975 58.956 58.000 -0.032 0.000 1.399 108 F CB 0.020 38.922 39.000 -0.164 0.000 1.067 108 F HN -0.052 nan 8.300 nan 0.000 0.520 109 K N 0.118 120.619 120.400 0.168 0.000 2.097 109 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 109 K C 1.441 178.079 176.600 0.063 0.000 1.049 109 K CA 1.508 57.861 56.287 0.111 0.000 0.933 109 K CB -0.216 32.302 32.500 0.031 0.000 0.717 109 K HN 0.109 nan 8.250 nan 0.000 0.442 110 D N 0.531 120.943 120.400 0.020 0.000 2.218 110 D HA -0.124 4.515 4.640 -0.000 0.000 0.204 110 D C 1.568 177.862 176.300 -0.010 0.000 0.976 110 D CA 1.046 55.041 54.000 -0.010 0.000 0.853 110 D CB 0.034 40.811 40.800 -0.037 0.000 0.939 110 D HN 0.202 nan 8.370 nan 0.000 0.481 111 M N -0.976 118.633 119.600 0.016 0.000 2.557 111 M HA 0.042 4.522 4.480 -0.000 0.000 0.259 111 M C 1.100 177.402 176.300 0.004 0.000 1.086 111 M CA 0.914 56.230 55.300 0.028 0.000 1.096 111 M CB 0.419 33.074 32.600 0.090 0.000 1.424 111 M HN 0.183 nan 8.290 nan 0.000 0.488 112 G N -0.551 108.252 108.800 0.005 0.000 2.168 112 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.197 112 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.197 112 G C -0.365 174.429 174.900 -0.177 0.000 0.997 112 G CA -0.655 44.384 45.100 -0.102 0.000 0.658 112 G HN 0.399 nan 8.290 nan 0.000 0.513 113 Y N 1.694 122.028 120.300 0.056 0.000 2.319 113 Y HA 0.364 4.914 4.550 -0.001 0.000 0.328 113 Y C 1.533 177.467 175.900 0.058 0.000 1.133 113 Y CA -0.022 58.127 58.100 0.081 0.000 1.265 113 Y CB 0.784 39.316 38.460 0.120 0.000 1.218 113 Y HN 0.038 nan 8.280 nan 0.000 0.508 114 D N 2.085 122.608 120.400 0.205 0.000 2.123 114 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 114 D C 0.309 176.640 176.300 0.053 0.000 0.976 114 D CA 1.427 55.516 54.000 0.149 0.000 0.831 114 D CB 0.263 41.203 40.800 0.233 0.000 0.974 114 D HN 0.494 nan 8.370 nan 0.000 0.469 115 R N -0.019 120.483 120.500 0.003 0.000 2.621 115 R HA 0.533 4.872 4.340 -0.000 0.000 0.284 115 R C -1.262 174.833 176.300 -0.341 0.000 0.998 115 R CA -0.551 55.335 56.100 -0.356 0.000 0.895 115 R CB 3.091 32.870 30.300 -0.867 0.000 1.195 115 R HN -0.216 nan 8.270 nan 0.000 0.450 116 V N 3.576 123.215 119.914 -0.458 0.000 2.444 116 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 116 V C -1.165 174.769 176.094 -0.267 0.000 1.022 116 V CA -0.893 61.238 62.300 -0.281 0.000 0.850 116 V CB 1.312 33.033 31.823 -0.170 0.000 0.992 116 V HN 0.618 nan 8.190 nan 0.000 0.426 117 Y N 2.225 122.579 120.300 0.089 0.000 2.393 117 Y HA 0.760 5.310 4.550 -0.000 0.000 0.341 117 Y C 0.623 176.419 175.900 -0.173 0.000 0.988 117 Y CA -0.552 57.550 58.100 0.004 0.000 1.078 117 Y CB 1.924 40.336 38.460 -0.080 0.000 1.203 117 Y HN 0.770 nan 8.280 nan 0.000 0.453 118 A N 3.919 126.393 122.820 -0.576 0.000 2.272 118 A HA 0.593 4.912 4.320 -0.000 0.000 0.275 118 A C -2.574 174.721 177.584 -0.482 0.000 1.096 118 A CA -1.738 49.582 52.037 -1.196 0.000 0.822 118 A CB -0.249 17.702 19.000 -1.749 0.000 1.088 118 A HN 0.503 nan 8.150 nan 0.000 0.495 119 P HA 0.264 nan 4.420 nan 0.000 0.266 119 P C 0.744 177.935 177.300 -0.181 0.000 1.195 119 P CA 1.900 64.881 63.100 -0.199 0.000 0.768 119 P CB 0.435 32.048 31.700 -0.144 0.000 0.838 120 G N 1.151 109.876 108.800 -0.125 0.000 2.147 120 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.244 120 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.244 120 G C 0.180 175.019 174.900 -0.102 0.000 1.005 120 G CA -0.102 44.937 45.100 -0.101 0.000 0.713 120 G HN 0.595 nan 8.290 nan 0.000 0.515 121 T N 2.467 116.956 114.554 -0.109 0.000 2.814 121 T HA 0.459 4.809 4.350 -0.000 0.000 0.297 121 T C -1.562 173.082 174.700 -0.093 0.000 0.956 121 T CA -0.271 61.769 62.100 -0.101 0.000 1.123 121 T CB 1.316 70.121 68.868 -0.105 0.000 0.902 121 T HN 0.220 nan 8.240 nan 0.000 0.528 122 P HA 0.230 nan 4.420 nan 0.000 0.271 122 P C -1.988 175.265 177.300 -0.080 0.000 1.218 122 P CA -1.608 61.453 63.100 -0.065 0.000 0.780 122 P CB 0.233 31.901 31.700 -0.052 0.000 0.901 123 P HA -0.202 nan 4.420 nan 0.000 0.216 123 P C 1.023 178.224 177.300 -0.164 0.000 1.150 123 P CA 1.471 64.540 63.100 -0.051 0.000 0.843 123 P CB 0.070 31.760 31.700 -0.017 0.000 0.787 124 E N -0.915 119.204 120.200 -0.134 0.000 2.153 124 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 124 E C 1.967 178.511 176.600 -0.093 0.000 0.988 124 E CA 0.774 57.096 56.400 -0.130 0.000 0.811 124 E CB -1.168 28.485 29.700 -0.077 0.000 0.746 124 E HN 0.060 nan 8.360 nan 0.000 0.466 125 V N 0.356 120.227 119.914 -0.073 0.000 2.261 125 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 125 V C 2.266 178.355 176.094 -0.008 0.000 1.047 125 V CA 2.071 64.355 62.300 -0.026 0.000 1.015 125 V CB -1.078 30.736 31.823 -0.016 0.000 0.642 125 V HN 0.449 nan 8.190 nan 0.000 0.446 126 G N -0.502 108.240 108.800 -0.098 0.000 2.448 126 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 126 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 126 G C 1.574 176.582 174.900 0.181 0.000 1.127 126 G CA 0.798 45.923 45.100 0.041 0.000 0.766 126 G HN 0.496 nan 8.290 nan 0.000 0.552 127 I N 1.160 121.650 120.570 -0.133 0.000 2.315 127 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 127 I C 3.196 179.353 176.117 0.066 0.000 1.117 127 I CA 0.908 62.081 61.300 -0.212 0.000 1.404 127 I CB -0.058 37.678 38.000 -0.439 0.000 1.071 127 I HN 0.222 nan 8.210 nan 0.000 0.419 128 A N 0.413 123.264 122.820 0.052 0.000 1.898 128 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 128 A C 1.956 179.629 177.584 0.148 0.000 1.181 128 A CA 1.945 54.035 52.037 0.089 0.000 0.620 128 A CB -0.570 18.462 19.000 0.054 0.000 0.819 128 A HN 0.309 nan 8.150 nan 0.000 0.442 129 D N -0.448 120.063 120.400 0.186 0.000 2.117 129 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 129 D C 1.781 178.288 176.300 0.344 0.000 0.987 129 D CA 1.137 55.281 54.000 0.239 0.000 0.829 129 D CB -0.359 40.591 40.800 0.250 0.000 0.961 129 D HN 0.327 nan 8.370 nan 0.000 0.460 130 L N 0.972 122.441 121.223 0.409 0.000 2.109 130 L HA -0.069 4.270 4.340 -0.000 0.000 0.207 130 L C 1.857 178.928 176.870 0.336 0.000 1.086 130 L CA 1.632 56.699 54.840 0.379 0.000 0.760 130 L CB -0.211 42.003 42.059 0.258 0.000 0.910 130 L HN -0.142 nan 8.230 nan 0.000 0.437 131 K N -0.524 120.072 120.400 0.326 0.000 2.057 131 K HA -0.214 4.105 4.320 -0.000 0.000 0.206 131 K C 2.143 178.843 176.600 0.167 0.000 1.050 131 K CA 1.532 57.967 56.287 0.247 0.000 0.935 131 K CB -0.133 32.470 32.500 0.172 0.000 0.715 131 K HN 0.271 nan 8.250 nan 0.000 0.439 132 K N 1.163 121.658 120.400 0.159 0.000 2.057 132 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 132 K C 1.291 177.968 176.600 0.129 0.000 1.050 132 K CA 1.878 58.238 56.287 0.122 0.000 0.935 132 K CB 0.066 32.633 32.500 0.112 0.000 0.715 132 K HN -0.021 nan 8.250 nan 0.000 0.439 133 D N 0.659 121.163 120.400 0.173 0.000 2.219 133 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 133 D C 1.477 177.857 176.300 0.134 0.000 0.970 133 D CA 0.921 55.021 54.000 0.167 0.000 0.851 133 D CB 0.139 41.086 40.800 0.244 0.000 0.943 133 D HN 0.258 nan 8.370 nan 0.000 0.488 134 L N 0.223 121.532 121.223 0.144 0.000 2.628 134 L HA 0.148 4.488 4.340 -0.000 0.000 0.229 134 L C -0.067 176.855 176.870 0.086 0.000 1.137 134 L CA -0.069 54.841 54.840 0.116 0.000 0.909 134 L CB -0.095 42.053 42.059 0.148 0.000 1.137 134 L HN -0.049 nan 8.230 nan 0.000 0.470 135 N N 1.589 120.338 118.700 0.083 0.000 2.746 135 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 135 N C 0.246 175.784 175.510 0.046 0.000 1.055 135 N CA 1.134 54.219 53.050 0.059 0.000 0.699 135 N CB -1.067 37.448 38.487 0.047 0.000 0.919 135 N HN 0.552 nan 8.380 nan 0.000 0.548 136 I N -3.063 117.538 120.570 0.052 0.000 3.597 136 I HA 0.252 4.422 4.170 -0.000 0.000 0.323 136 I C 0.377 176.507 176.117 0.023 0.000 1.535 136 I CA -0.628 60.688 61.300 0.026 0.000 1.028 136 I CB 0.307 38.312 38.000 0.008 0.000 1.354 136 I HN -0.139 nan 8.210 nan 0.000 0.544 137 E N 0.000 120.222 120.200 0.037 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 137 E CA 0.000 56.419 56.400 0.031 0.000 0.976 137 E CB 0.000 29.722 29.700 0.037 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440