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 3mkb_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWTQEERDE IVKTFFSANS SAIGTKALER MFVVFPWTNA YFXXXXXFSA DATA SEQUENCE SIHAAIVVGA LQDAVKHEDD VKAEFVNISK AHADKLHIDP GSFHLLTDSF DATA SEQUENCE IVELAHLKKV AFTPFVFAVW IKFFQVVIDA ISSQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.559 176.094 -0.891 0.000 1.182 1 V CA 0.000 61.890 62.300 -0.683 0.000 1.235 1 V CB 0.000 31.527 31.823 -0.492 0.000 1.184 2 H N 2.438 121.268 119.070 -0.399 0.000 2.505 2 H HA 0.489 5.045 4.556 0.001 0.000 0.338 2 H C -1.266 173.854 175.328 -0.347 0.000 1.057 2 H CA -0.578 55.307 56.048 -0.272 0.000 1.202 2 H CB 1.833 31.518 29.762 -0.129 0.000 1.466 2 H HN 0.671 nan 8.280 nan 0.000 0.499 3 W N 1.876 123.209 121.300 0.054 0.000 2.496 3 W HA 0.312 4.973 4.660 0.003 0.000 0.327 3 W C 0.594 177.104 176.519 -0.016 0.000 1.086 3 W CA -0.694 56.647 57.345 -0.007 0.000 1.222 3 W CB 1.270 30.712 29.460 -0.030 0.000 1.304 3 W HN 0.483 nan 8.180 nan 0.000 0.547 4 T N -0.924 113.762 114.554 0.220 0.000 2.899 4 T HA 0.074 4.425 4.350 0.001 0.000 0.284 4 T C 1.023 175.774 174.700 0.084 0.000 1.004 4 T CA -0.615 61.544 62.100 0.098 0.000 1.043 4 T CB 1.375 70.256 68.868 0.022 0.000 1.013 4 T HN 0.416 nan 8.240 nan 0.000 0.518 5 Q N 0.540 120.356 119.800 0.028 0.000 2.135 5 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 5 Q C 2.090 178.071 176.000 -0.031 0.000 0.981 5 Q CA 1.765 57.564 55.803 -0.007 0.000 0.856 5 Q CB -0.436 28.292 28.738 -0.016 0.000 0.902 5 Q HN 0.950 nan 8.270 nan 0.000 0.425 6 E N 0.952 121.133 120.200 -0.031 0.000 2.058 6 E HA -0.218 4.132 4.350 0.001 0.000 0.194 6 E C 1.633 178.197 176.600 -0.060 0.000 0.997 6 E CA 1.207 57.579 56.400 -0.047 0.000 0.801 6 E CB 0.152 29.812 29.700 -0.066 0.000 0.746 6 E HN 0.464 nan 8.360 nan 0.000 0.450 7 E N 0.150 120.330 120.200 -0.033 0.000 2.038 7 E HA -0.203 4.148 4.350 0.001 0.000 0.195 7 E C 2.342 178.816 176.600 -0.209 0.000 1.000 7 E CA 1.240 57.610 56.400 -0.049 0.000 0.803 7 E CB -0.133 29.688 29.700 0.201 0.000 0.750 7 E HN 0.212 nan 8.360 nan 0.000 0.448 8 R N 0.638 121.020 120.500 -0.197 0.000 2.091 8 R HA -0.187 4.154 4.340 0.001 0.000 0.238 8 R C 2.132 178.288 176.300 -0.240 0.000 1.136 8 R CA 1.760 57.667 56.100 -0.323 0.000 0.959 8 R CB -0.337 29.822 30.300 -0.236 0.000 0.856 8 R HN 0.203 nan 8.270 nan 0.000 0.437 9 D N 0.353 120.667 120.400 -0.142 0.000 2.117 9 D HA -0.183 4.457 4.640 0.001 0.000 0.198 9 D C 1.924 178.190 176.300 -0.057 0.000 0.982 9 D CA 1.124 55.076 54.000 -0.081 0.000 0.828 9 D CB 0.096 40.867 40.800 -0.047 0.000 0.967 9 D HN 0.110 nan 8.370 nan 0.000 0.464 10 E N 0.277 120.425 120.200 -0.086 0.000 2.051 10 E HA -0.145 4.206 4.350 0.001 0.000 0.192 10 E C 1.985 178.554 176.600 -0.052 0.000 0.991 10 E CA 1.293 57.673 56.400 -0.032 0.000 0.799 10 E CB -0.447 29.208 29.700 -0.075 0.000 0.748 10 E HN 0.482 nan 8.360 nan 0.000 0.449 11 I N -0.356 120.002 120.570 -0.353 0.000 2.202 11 I HA -0.216 3.954 4.170 0.001 0.000 0.242 11 I C 2.303 178.382 176.117 -0.064 0.000 1.091 11 I CA 0.843 61.840 61.300 -0.505 0.000 1.368 11 I CB -0.221 37.194 38.000 -0.975 0.000 1.058 11 I HN 0.032 nan 8.210 nan 0.000 0.410 12 V N 0.758 120.619 119.914 -0.089 0.000 2.270 12 V HA -0.254 3.867 4.120 0.001 0.000 0.245 12 V C 2.423 178.708 176.094 0.318 0.000 1.043 12 V CA 1.781 64.141 62.300 0.099 0.000 1.014 12 V CB -0.714 31.128 31.823 0.032 0.000 0.645 12 V HN 0.344 nan 8.190 nan 0.000 0.447 13 K N -0.076 120.445 120.400 0.201 0.000 2.063 13 K HA -0.172 4.149 4.320 0.001 0.000 0.208 13 K C 2.253 178.994 176.600 0.235 0.000 1.048 13 K CA 1.980 58.398 56.287 0.217 0.000 0.928 13 K CB -0.538 32.035 32.500 0.122 0.000 0.713 13 K HN 0.472 nan 8.250 nan 0.000 0.442 14 T N 1.013 115.712 114.554 0.242 0.000 2.665 14 T HA -0.161 4.190 4.350 0.001 0.000 0.268 14 T C 1.575 176.317 174.700 0.070 0.000 1.035 14 T CA 1.468 63.688 62.100 0.200 0.000 1.151 14 T CB -0.380 68.716 68.868 0.380 0.000 0.862 14 T HN 0.099 nan 8.240 nan 0.000 0.438 15 F N 0.129 120.090 119.950 0.019 0.000 2.269 15 F HA 0.067 4.594 4.527 0.001 0.000 0.301 15 F C 1.458 177.037 175.800 -0.369 0.000 1.082 15 F CA 0.784 58.673 58.000 -0.185 0.000 1.360 15 F CB -0.398 38.422 39.000 -0.299 0.000 1.041 15 F HN 0.137 nan 8.300 nan 0.000 0.512 16 F N -1.136 118.899 119.950 0.143 0.000 2.732 16 F HA 0.068 4.596 4.527 0.001 0.000 0.303 16 F C 1.890 177.714 175.800 0.039 0.000 1.110 16 F CA 0.472 58.518 58.000 0.077 0.000 1.355 16 F CB -0.249 38.784 39.000 0.055 0.000 1.081 16 F HN -0.033 nan 8.300 nan 0.000 0.565 17 S N -1.659 114.110 115.700 0.115 0.000 3.084 17 S HA 0.489 4.960 4.470 0.001 0.000 0.262 17 S C 0.892 175.495 174.600 0.006 0.000 1.081 17 S CA 0.219 58.465 58.200 0.076 0.000 0.855 17 S CB -0.472 62.782 63.200 0.090 0.000 0.857 17 S HN -0.008 nan 8.310 nan 0.000 0.449 18 A N 2.409 125.207 122.820 -0.036 0.000 2.313 18 A HA 0.601 4.922 4.320 0.001 0.000 0.261 18 A C 0.096 177.609 177.584 -0.118 0.000 1.090 18 A CA -0.332 51.651 52.037 -0.089 0.000 0.807 18 A CB -0.044 18.875 19.000 -0.136 0.000 1.055 18 A HN 0.420 nan 8.150 nan 0.000 0.492 19 N N 0.851 119.482 118.700 -0.116 0.000 2.719 19 N HA 0.128 4.868 4.740 0.001 0.000 0.243 19 N C 0.392 175.817 175.510 -0.142 0.000 1.104 19 N CA 0.072 53.058 53.050 -0.106 0.000 0.981 19 N CB 0.414 38.852 38.487 -0.081 0.000 1.290 19 N HN 0.412 nan 8.380 nan 0.000 0.513 20 S N 0.817 116.407 115.700 -0.184 0.000 2.453 20 S HA -0.064 4.406 4.470 0.001 0.000 0.231 20 S C 1.850 176.416 174.600 -0.057 0.000 1.005 20 S CA 0.344 58.422 58.200 -0.204 0.000 0.949 20 S CB 0.127 63.044 63.200 -0.472 0.000 0.774 20 S HN 0.519 nan 8.310 nan 0.000 0.510 21 S N 2.004 117.680 115.700 -0.040 0.000 2.359 21 S HA -0.115 4.356 4.470 0.001 0.000 0.224 21 S C 2.345 176.907 174.600 -0.063 0.000 1.035 21 S CA 1.160 59.350 58.200 -0.016 0.000 1.018 21 S CB -0.525 62.665 63.200 -0.016 0.000 0.876 21 S HN 0.652 nan 8.310 nan 0.000 0.448 22 A N 1.308 124.075 122.820 -0.088 0.000 1.883 22 A HA -0.089 4.231 4.320 0.001 0.000 0.217 22 A C 2.075 179.557 177.584 -0.171 0.000 1.186 22 A CA 1.387 53.356 52.037 -0.113 0.000 0.624 22 A CB -0.799 18.140 19.000 -0.102 0.000 0.822 22 A HN 0.491 nan 8.150 nan 0.000 0.444 23 I N -0.309 120.143 120.570 -0.198 0.000 2.118 23 I HA -0.269 3.901 4.170 0.001 0.000 0.241 23 I C 2.742 178.554 176.117 -0.508 0.000 1.070 23 I CA 1.330 62.446 61.300 -0.307 0.000 1.327 23 I CB -0.710 37.131 38.000 -0.264 0.000 1.034 23 I HN 0.415 nan 8.210 nan 0.000 0.405 24 G N -0.060 108.501 108.800 -0.399 0.000 2.446 24 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 24 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 24 G C 1.632 176.337 174.900 -0.324 0.000 1.168 24 G CA 1.526 46.364 45.100 -0.437 0.000 0.771 24 G HN 0.301 nan 8.290 nan 0.000 0.551 25 T N 0.700 115.136 114.554 -0.196 0.000 2.652 25 T HA -0.104 4.247 4.350 0.001 0.000 0.267 25 T C 2.347 176.920 174.700 -0.212 0.000 1.039 25 T CA 1.597 63.606 62.100 -0.152 0.000 1.153 25 T CB -0.194 68.607 68.868 -0.113 0.000 0.863 25 T HN 0.296 nan 8.240 nan 0.000 0.428 26 K N 0.777 121.029 120.400 -0.246 0.000 2.097 26 K HA 0.046 4.367 4.320 0.001 0.000 0.206 26 K C 2.606 179.005 176.600 -0.334 0.000 1.049 26 K CA 1.067 57.205 56.287 -0.249 0.000 0.933 26 K CB -0.221 32.146 32.500 -0.223 0.000 0.717 26 K HN 0.288 nan 8.250 nan 0.000 0.442 27 A N 1.261 123.790 122.820 -0.485 0.000 1.898 27 A HA -0.102 4.218 4.320 0.001 0.000 0.216 27 A C 2.089 179.414 177.584 -0.431 0.000 1.181 27 A CA 1.036 52.744 52.037 -0.547 0.000 0.620 27 A CB -0.555 17.792 19.000 -1.089 0.000 0.819 27 A HN 0.134 nan 8.150 nan 0.000 0.442 28 L N -0.457 120.506 121.223 -0.433 0.000 2.013 28 L HA -0.271 4.070 4.340 0.001 0.000 0.212 28 L C 2.638 178.975 176.870 -0.889 0.000 1.073 28 L CA 2.036 56.497 54.840 -0.631 0.000 0.753 28 L CB -0.622 41.165 42.059 -0.453 0.000 0.890 28 L HN 0.474 nan 8.230 nan 0.000 0.432 29 E N -0.576 119.354 120.200 -0.451 0.000 2.077 29 E HA -0.262 4.088 4.350 0.001 0.000 0.193 29 E C 2.255 178.732 176.600 -0.204 0.000 0.989 29 E CA 1.035 57.304 56.400 -0.217 0.000 0.800 29 E CB -0.130 29.511 29.700 -0.098 0.000 0.746 29 E HN 0.314 nan 8.360 nan 0.000 0.452 30 R N 0.854 121.202 120.500 -0.253 0.000 2.080 30 R HA -0.155 4.186 4.340 0.001 0.000 0.236 30 R C 2.426 178.593 176.300 -0.221 0.000 1.137 30 R CA 1.727 57.691 56.100 -0.227 0.000 0.943 30 R CB -0.229 29.924 30.300 -0.246 0.000 0.846 30 R HN 0.188 nan 8.270 nan 0.000 0.431 31 M N -0.148 119.311 119.600 -0.235 0.000 2.149 31 M HA -0.181 4.300 4.480 0.001 0.000 0.261 31 M C 1.231 177.500 176.300 -0.052 0.000 1.064 31 M CA 1.649 56.894 55.300 -0.091 0.000 1.102 31 M CB -0.055 32.466 32.600 -0.132 0.000 1.369 31 M HN 0.147 nan 8.290 nan 0.000 0.408 32 F N -0.436 119.447 119.950 -0.112 0.000 2.234 32 F HA -0.097 4.431 4.527 0.001 0.000 0.299 32 F C 2.250 177.963 175.800 -0.144 0.000 1.087 32 F CA 0.826 58.755 58.000 -0.118 0.000 1.340 32 F CB -1.246 37.695 39.000 -0.097 0.000 1.031 32 F HN -0.011 nan 8.300 nan 0.000 0.500 33 V N -1.097 118.819 119.914 0.004 0.000 2.331 33 V HA -0.145 3.976 4.120 0.001 0.000 0.242 33 V C 2.270 178.240 176.094 -0.207 0.000 1.034 33 V CA 1.130 63.382 62.300 -0.080 0.000 1.027 33 V CB -0.519 31.251 31.823 -0.088 0.000 0.667 33 V HN 0.073 nan 8.190 nan 0.000 0.457 34 V N -0.997 118.689 119.914 -0.380 0.000 2.453 34 V HA -0.068 4.053 4.120 0.001 0.000 0.247 34 V C 0.975 176.495 176.094 -0.957 0.000 1.048 34 V CA 1.528 63.399 62.300 -0.715 0.000 1.049 34 V CB -0.560 30.652 31.823 -1.018 0.000 0.672 34 V HN 0.512 nan 8.190 nan 0.000 0.457 35 F N -0.510 119.199 119.950 -0.402 0.000 2.471 35 F HA 0.386 4.913 4.527 0.001 0.000 0.318 35 F C -1.726 173.564 175.800 -0.851 0.000 1.308 35 F CA -1.835 55.584 58.000 -0.970 0.000 1.162 35 F CB 0.659 39.031 39.000 -1.047 0.000 1.383 35 F HN 0.064 nan 8.300 nan 0.000 0.552 36 P HA -0.223 nan 4.420 nan 0.000 0.217 36 P C 1.496 178.825 177.300 0.048 0.000 1.148 36 P CA 1.779 64.863 63.100 -0.027 0.000 0.834 36 P CB -0.123 31.628 31.700 0.085 0.000 0.783 37 W N 0.028 121.397 121.300 0.115 0.000 2.364 37 W HA -0.162 4.498 4.660 0.001 0.000 0.281 37 W C 1.637 178.197 176.519 0.067 0.000 1.219 37 W CA 1.670 59.048 57.345 0.055 0.000 1.220 37 W CB -2.625 26.862 29.460 0.045 0.000 1.127 37 W HN -0.040 nan 8.180 nan 0.000 0.556 38 T N -2.058 112.477 114.554 -0.032 0.000 3.007 38 T HA -0.169 4.182 4.350 0.001 0.000 0.270 38 T C 1.598 176.543 174.700 0.408 0.000 1.107 38 T CA 1.267 63.511 62.100 0.240 0.000 1.118 38 T CB -0.685 68.300 68.868 0.196 0.000 0.889 38 T HN 0.231 nan 8.240 nan 0.000 0.506 39 N N 1.584 120.372 118.700 0.148 0.000 2.512 39 N HA 0.133 4.874 4.740 0.001 0.000 0.183 39 N C 2.034 177.493 175.510 -0.084 0.000 1.073 39 N CA 0.851 53.800 53.050 -0.168 0.000 0.911 39 N CB -0.473 37.737 38.487 -0.463 0.000 0.964 39 N HN 0.581 nan 8.380 nan 0.000 0.447 40 A N 0.414 123.158 122.820 -0.127 0.000 1.881 40 A HA -0.236 4.085 4.320 0.001 0.000 0.219 40 A C 1.736 179.158 177.584 -0.270 0.000 1.215 40 A CA 1.671 53.543 52.037 -0.275 0.000 0.648 40 A CB -1.296 17.402 19.000 -0.503 0.000 0.832 40 A HN 0.460 nan 8.150 nan 0.000 0.455 41 Y N -1.724 118.496 120.300 -0.135 0.000 2.403 41 Y HA 0.075 4.626 4.550 0.001 0.000 0.291 41 Y C 0.838 176.403 175.900 -0.558 0.000 1.143 41 Y CA 0.295 58.176 58.100 -0.366 0.000 1.257 41 Y CB -0.585 37.546 38.460 -0.548 0.000 0.984 41 Y HN 0.253 nan 8.280 nan 0.000 0.550 49 S N 3.986 119.166 115.700 -0.866 0.000 2.502 49 S HA 0.734 5.204 4.470 0.001 0.000 0.304 49 S C 0.394 174.284 174.600 -1.184 0.000 1.097 49 S CA 0.081 57.814 58.200 -0.779 0.000 1.045 49 S CB 1.613 64.632 63.200 -0.303 0.000 1.019 49 S HN 1.246 nan 8.310 nan 0.000 0.481 50 A N 3.902 126.264 122.820 -0.762 0.000 1.873 50 A HA -0.005 4.316 4.320 0.001 0.000 0.215 50 A C 2.235 179.735 177.584 -0.139 0.000 1.186 50 A CA 2.050 53.892 52.037 -0.325 0.000 0.616 50 A CB -1.323 17.654 19.000 -0.038 0.000 0.823 50 A HN 1.224 nan 8.150 nan 0.000 0.442 51 S N 0.860 116.479 115.700 -0.136 0.000 2.382 51 S HA -0.188 4.282 4.470 0.001 0.000 0.228 51 S C 1.866 176.441 174.600 -0.042 0.000 1.027 51 S CA 1.457 59.612 58.200 -0.074 0.000 0.991 51 S CB -1.019 62.140 63.200 -0.068 0.000 0.823 51 S HN 0.836 nan 8.310 nan 0.000 0.469 52 I N 0.054 120.589 120.570 -0.058 0.000 2.353 52 I HA -0.024 4.147 4.170 0.001 0.000 0.248 52 I C 2.461 178.630 176.117 0.087 0.000 1.119 52 I CA 1.847 63.148 61.300 0.002 0.000 1.417 52 I CB -0.746 37.251 38.000 -0.006 0.000 1.078 52 I HN 0.175 nan 8.210 nan 0.000 0.421 53 H N 1.631 120.722 119.070 0.035 0.000 2.389 53 H HA 0.102 4.658 4.556 0.001 0.000 0.299 53 H C 2.213 177.661 175.328 0.200 0.000 1.081 53 H CA 1.424 57.608 56.048 0.226 0.000 1.345 53 H CB -0.150 29.941 29.762 0.549 0.000 1.393 53 H HN 0.413 nan 8.280 nan 0.000 0.520 54 A N 0.952 123.804 122.820 0.054 0.000 1.948 54 A HA -0.162 4.159 4.320 0.001 0.000 0.220 54 A C 2.631 180.226 177.584 0.018 0.000 1.177 54 A CA 1.870 53.918 52.037 0.019 0.000 0.636 54 A CB -1.401 17.606 19.000 0.012 0.000 0.815 54 A HN 0.623 nan 8.150 nan 0.000 0.449 55 A N -0.166 122.663 122.820 0.015 0.000 1.883 55 A HA -0.137 4.184 4.320 0.001 0.000 0.217 55 A C 2.123 179.724 177.584 0.030 0.000 1.186 55 A CA 1.738 53.792 52.037 0.028 0.000 0.624 55 A CB -0.602 18.413 19.000 0.026 0.000 0.822 55 A HN 0.503 nan 8.150 nan 0.000 0.444 56 I N -0.666 119.904 120.570 0.001 0.000 2.202 56 I HA -0.186 3.985 4.170 0.001 0.000 0.242 56 I C 2.377 178.490 176.117 -0.008 0.000 1.091 56 I CA 1.017 62.318 61.300 0.003 0.000 1.368 56 I CB -0.280 37.737 38.000 0.028 0.000 1.058 56 I HN 0.154 nan 8.210 nan 0.000 0.410 57 V N 0.248 120.115 119.914 -0.078 0.000 2.287 57 V HA -0.271 3.850 4.120 0.001 0.000 0.248 57 V C 2.403 178.575 176.094 0.130 0.000 1.053 57 V CA 1.776 64.093 62.300 0.028 0.000 1.027 57 V CB -0.571 31.285 31.823 0.055 0.000 0.646 57 V HN 0.256 nan 8.190 nan 0.000 0.447 58 V N 0.802 120.814 119.914 0.163 0.000 2.515 58 V HA -0.141 3.979 4.120 0.001 0.000 0.250 58 V C 2.623 178.843 176.094 0.209 0.000 1.058 58 V CA 1.889 64.336 62.300 0.246 0.000 1.064 58 V CB -1.385 30.576 31.823 0.230 0.000 0.675 58 V HN 0.619 nan 8.190 nan 0.000 0.461 59 G N 0.150 109.022 108.800 0.120 0.000 2.491 59 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 59 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 59 G C 1.784 176.724 174.900 0.068 0.000 1.180 59 G CA 1.265 46.412 45.100 0.078 0.000 0.774 59 G HN 0.615 nan 8.290 nan 0.000 0.562 60 A N 0.376 123.231 122.820 0.058 0.000 1.902 60 A HA 0.080 4.401 4.320 0.001 0.000 0.217 60 A C 2.486 180.212 177.584 0.236 0.000 1.181 60 A CA 1.450 53.507 52.037 0.033 0.000 0.623 60 A CB -0.379 18.597 19.000 -0.040 0.000 0.818 60 A HN 0.380 nan 8.150 nan 0.000 0.443 61 L N -1.148 120.225 121.223 0.250 0.000 2.056 61 L HA -0.237 4.104 4.340 0.001 0.000 0.207 61 L C 2.862 179.728 176.870 -0.007 0.000 1.078 61 L CA 1.549 56.544 54.840 0.258 0.000 0.749 61 L CB -0.715 41.605 42.059 0.434 0.000 0.901 61 L HN 0.462 nan 8.230 nan 0.000 0.433 62 Q N -0.243 119.542 119.800 -0.026 0.000 2.135 62 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 62 Q C 1.812 177.735 176.000 -0.129 0.000 0.981 62 Q CA 1.887 57.574 55.803 -0.193 0.000 0.856 62 Q CB -0.149 28.582 28.738 -0.013 0.000 0.902 62 Q HN 0.407 nan 8.270 nan 0.000 0.425 63 D N -0.065 120.341 120.400 0.010 0.000 2.117 63 D HA -0.117 4.524 4.640 0.001 0.000 0.198 63 D C 1.706 178.094 176.300 0.146 0.000 0.982 63 D CA 1.354 55.403 54.000 0.081 0.000 0.828 63 D CB -0.051 40.810 40.800 0.101 0.000 0.967 63 D HN 0.238 nan 8.370 nan 0.000 0.464 64 A N -0.156 122.788 122.820 0.205 0.000 1.933 64 A HA -0.091 4.230 4.320 0.001 0.000 0.218 64 A C 2.512 180.106 177.584 0.017 0.000 1.175 64 A CA 1.493 53.627 52.037 0.161 0.000 0.628 64 A CB -0.668 18.367 19.000 0.059 0.000 0.814 64 A HN 0.208 nan 8.150 nan 0.000 0.444 65 V N -0.224 119.597 119.914 -0.156 0.000 2.453 65 V HA -0.197 3.924 4.120 0.001 0.000 0.247 65 V C 2.397 178.321 176.094 -0.283 0.000 1.048 65 V CA 2.175 64.263 62.300 -0.352 0.000 1.049 65 V CB -0.578 30.808 31.823 -0.728 0.000 0.672 65 V HN 0.552 nan 8.190 nan 0.000 0.457 66 K N -0.764 119.464 120.400 -0.288 0.000 2.280 66 K HA -0.114 4.207 4.320 0.001 0.000 0.202 66 K C 0.278 176.527 176.600 -0.586 0.000 1.047 66 K CA 1.135 57.155 56.287 -0.445 0.000 0.942 66 K CB -0.028 32.116 32.500 -0.594 0.000 0.739 66 K HN 0.660 nan 8.250 nan 0.000 0.457 67 H N -1.235 117.814 119.070 -0.036 0.000 2.439 67 H HA 0.097 4.653 4.556 0.001 0.000 0.228 67 H C -0.282 175.037 175.328 -0.016 0.000 1.423 67 H CA -0.352 55.688 56.048 -0.013 0.000 1.386 67 H CB 1.241 31.017 29.762 0.024 0.000 1.641 67 H HN -0.003 nan 8.280 nan 0.000 0.508 68 E N 0.689 120.881 120.200 -0.013 0.000 2.204 68 E HA -0.114 4.237 4.350 0.001 0.000 0.194 68 E C 0.965 177.678 176.600 0.190 0.000 0.989 68 E CA 1.055 57.408 56.400 -0.078 0.000 0.824 68 E CB 0.258 29.653 29.700 -0.508 0.000 0.756 68 E HN 0.549 nan 8.360 nan 0.000 0.477 69 D N -0.023 120.478 120.400 0.169 0.000 2.340 69 D HA -0.020 4.621 4.640 0.001 0.000 0.220 69 D C -0.242 176.134 176.300 0.127 0.000 1.039 69 D CA 0.505 54.626 54.000 0.202 0.000 0.866 69 D CB 0.338 41.233 40.800 0.159 0.000 0.913 69 D HN 0.196 nan 8.370 nan 0.000 0.523 70 D N 0.444 120.915 120.400 0.119 0.000 2.940 70 D HA 0.056 4.696 4.640 0.001 0.000 0.366 70 D C 1.591 177.939 176.300 0.080 0.000 1.446 70 D CA -0.048 53.996 54.000 0.073 0.000 0.780 70 D CB 1.131 41.954 40.800 0.039 0.000 1.206 70 D HN -0.095 nan 8.370 nan 0.000 0.454 71 V N 0.629 120.582 119.914 0.065 0.000 2.270 71 V HA -0.253 3.867 4.120 0.001 0.000 0.245 71 V C 2.522 178.644 176.094 0.047 0.000 1.043 71 V CA 1.484 63.800 62.300 0.026 0.000 1.014 71 V CB -0.247 31.495 31.823 -0.136 0.000 0.645 71 V HN 0.167 nan 8.190 nan 0.000 0.447 72 K N 0.363 120.760 120.400 -0.006 0.000 2.052 72 K HA -0.269 4.051 4.320 0.001 0.000 0.215 72 K C 2.175 178.836 176.600 0.102 0.000 1.053 72 K CA 1.960 58.268 56.287 0.036 0.000 0.934 72 K CB -0.495 32.008 32.500 0.006 0.000 0.717 72 K HN 0.497 nan 8.250 nan 0.000 0.450 73 A N 1.016 123.878 122.820 0.070 0.000 2.119 73 A HA -0.121 4.199 4.320 0.001 0.000 0.217 73 A C 1.526 179.143 177.584 0.055 0.000 1.153 73 A CA 1.167 53.233 52.037 0.049 0.000 0.692 73 A CB -0.104 18.905 19.000 0.015 0.000 0.799 73 A HN 0.253 nan 8.150 nan 0.000 0.458 74 E N -1.579 118.686 120.200 0.109 0.000 2.447 74 E HA 0.069 4.420 4.350 0.001 0.000 0.195 74 E C 0.547 177.204 176.600 0.096 0.000 1.028 74 E CA 0.257 56.715 56.400 0.097 0.000 0.876 74 E CB -0.074 29.713 29.700 0.145 0.000 0.885 74 E HN 0.749 nan 8.360 nan 0.000 0.500 75 F N 0.462 120.398 119.950 -0.023 0.000 2.727 75 F HA -0.003 4.526 4.527 0.002 0.000 0.302 75 F C 1.989 177.775 175.800 -0.023 0.000 1.097 75 F CA -0.169 57.812 58.000 -0.033 0.000 1.330 75 F CB 0.360 39.321 39.000 -0.066 0.000 1.084 75 F HN -0.192 nan 8.300 nan 0.000 0.578 76 V N 0.853 120.818 119.914 0.085 0.000 2.250 76 V HA -0.399 3.721 4.120 0.001 0.000 0.250 76 V C 1.634 177.737 176.094 0.015 0.000 1.060 76 V CA 2.677 65.007 62.300 0.050 0.000 1.030 76 V CB -0.813 31.031 31.823 0.035 0.000 0.643 76 V HN 0.405 nan 8.190 nan 0.000 0.445 77 N N 0.063 118.751 118.700 -0.021 0.000 2.250 77 N HA 0.004 4.745 4.740 0.001 0.000 0.181 77 N C 1.707 177.200 175.510 -0.029 0.000 1.017 77 N CA 1.108 54.140 53.050 -0.030 0.000 0.866 77 N CB -0.349 38.115 38.487 -0.039 0.000 0.985 77 N HN 0.431 nan 8.380 nan 0.000 0.429 78 I N 0.098 120.623 120.570 -0.075 0.000 2.226 78 I HA -0.269 3.902 4.170 0.001 0.000 0.245 78 I C 2.432 178.620 176.117 0.119 0.000 1.100 78 I CA 0.987 62.269 61.300 -0.030 0.000 1.374 78 I CB -0.280 37.550 38.000 -0.283 0.000 1.057 78 I HN 0.196 nan 8.210 nan 0.000 0.413 79 S N 0.709 116.456 115.700 0.078 0.000 2.356 79 S HA -0.208 4.263 4.470 0.001 0.000 0.223 79 S C 2.067 176.684 174.600 0.028 0.000 1.032 79 S CA 1.462 59.731 58.200 0.114 0.000 1.005 79 S CB -0.111 63.162 63.200 0.122 0.000 0.867 79 S HN 0.306 nan 8.310 nan 0.000 0.449 80 K N 0.873 121.261 120.400 -0.020 0.000 2.063 80 K HA -0.071 4.249 4.320 0.001 0.000 0.208 80 K C 2.406 178.946 176.600 -0.101 0.000 1.048 80 K CA 1.275 57.513 56.287 -0.082 0.000 0.928 80 K CB -0.437 32.035 32.500 -0.047 0.000 0.713 80 K HN 0.455 nan 8.250 nan 0.000 0.442 81 A N 1.054 123.850 122.820 -0.040 0.000 1.902 81 A HA -0.209 4.112 4.320 0.001 0.000 0.217 81 A C 1.764 179.260 177.584 -0.147 0.000 1.181 81 A CA 1.675 53.661 52.037 -0.085 0.000 0.623 81 A CB -0.763 18.208 19.000 -0.049 0.000 0.818 81 A HN 0.303 nan 8.150 nan 0.000 0.443 82 H N -0.486 118.547 119.070 -0.062 0.000 2.353 82 H HA 0.068 4.625 4.556 0.001 0.000 0.300 82 H C 2.441 177.691 175.328 -0.130 0.000 1.090 82 H CA 1.808 57.869 56.048 0.022 0.000 1.327 82 H CB -0.155 29.803 29.762 0.326 0.000 1.383 82 H HN 0.519 nan 8.280 nan 0.000 0.508 83 A N 0.357 122.956 122.820 -0.369 0.000 1.872 83 A HA -0.118 4.203 4.320 0.001 0.000 0.214 83 A C 1.582 178.911 177.584 -0.426 0.000 1.187 83 A CA 1.852 53.409 52.037 -0.800 0.000 0.614 83 A CB -0.034 18.175 19.000 -1.318 0.000 0.826 83 A HN 0.322 nan 8.150 nan 0.000 0.442 84 D N -0.937 119.238 120.400 -0.376 0.000 2.277 84 D HA 0.050 4.691 4.640 0.001 0.000 0.209 84 D C 1.817 177.806 176.300 -0.519 0.000 0.970 84 D CA 1.019 54.831 54.000 -0.313 0.000 0.874 84 D CB -0.014 40.700 40.800 -0.144 0.000 0.982 84 D HN 0.478 nan 8.370 nan 0.000 0.504 85 K N -0.075 120.045 120.400 -0.468 0.000 2.240 85 K HA 0.257 4.578 4.320 0.001 0.000 0.202 85 K C 2.069 178.424 176.600 -0.409 0.000 1.053 85 K CA 0.137 56.207 56.287 -0.362 0.000 0.973 85 K CB 0.469 32.859 32.500 -0.185 0.000 0.924 85 K HN -0.026 nan 8.250 nan 0.000 0.477 86 L N 0.172 121.160 121.223 -0.392 0.000 2.375 86 L HA 0.076 4.417 4.340 0.001 0.000 0.215 86 L C -0.244 176.539 176.870 -0.144 0.000 1.108 86 L CA 0.395 55.076 54.840 -0.265 0.000 0.830 86 L CB -0.562 41.283 42.059 -0.357 0.000 0.959 86 L HN 0.361 nan 8.230 nan 0.000 0.457 87 H N -0.365 118.690 119.070 -0.025 0.000 2.692 87 H HA -0.132 4.425 4.556 0.001 0.000 0.316 87 H C -0.206 175.181 175.328 0.097 0.000 1.176 87 H CA -0.202 55.882 56.048 0.060 0.000 1.142 87 H CB -1.565 28.241 29.762 0.074 0.000 1.475 87 H HN 0.072 nan 8.280 nan 0.000 0.423 88 I N 1.110 121.699 120.570 0.032 0.000 2.471 88 I HA 0.007 4.178 4.170 0.001 0.000 0.286 88 I C 1.078 177.196 176.117 0.003 0.000 1.079 88 I CA -0.280 60.895 61.300 -0.209 0.000 1.398 88 I CB 0.454 38.340 38.000 -0.190 0.000 1.403 88 I HN 0.304 nan 8.210 nan 0.000 0.530 89 D N 10.011 130.413 120.400 0.003 0.000 2.389 89 D HA 0.045 4.686 4.640 0.001 0.000 0.263 89 D C -1.419 174.560 176.300 -0.536 0.000 1.255 89 D CA -1.575 52.367 54.000 -0.097 0.000 0.914 89 D CB 1.213 42.052 40.800 0.065 0.000 1.116 89 D HN 0.285 nan 8.370 nan 0.000 0.502 90 P HA -0.044 nan 4.420 nan 0.000 0.223 90 P C 1.333 178.289 177.300 -0.574 0.000 1.151 90 P CA 0.612 63.004 63.100 -1.180 0.000 0.787 90 P CB 0.117 31.231 31.700 -0.977 0.000 0.788 91 G N 0.179 108.799 108.800 -0.300 0.000 2.470 91 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 91 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 91 G C 1.457 176.344 174.900 -0.021 0.000 1.121 91 G CA 0.602 45.661 45.100 -0.069 0.000 0.766 91 G HN 0.273 nan 8.290 nan 0.000 0.553 92 S N 0.069 115.666 115.700 -0.171 0.000 2.524 92 S HA 0.169 4.640 4.470 0.001 0.000 0.216 92 S C 1.708 176.221 174.600 -0.145 0.000 0.987 92 S CA -0.372 57.743 58.200 -0.142 0.000 0.909 92 S CB -0.269 62.940 63.200 0.015 0.000 0.781 92 S HN 0.450 nan 8.310 nan 0.000 0.521 93 F N 2.217 122.149 119.950 -0.030 0.000 2.085 93 F HA -0.323 4.204 4.527 0.001 0.000 0.299 93 F C 2.583 178.348 175.800 -0.058 0.000 1.096 93 F CA 1.784 59.767 58.000 -0.028 0.000 1.227 93 F CB -0.643 38.343 39.000 -0.024 0.000 0.983 93 F HN 0.470 nan 8.300 nan 0.000 0.482 94 H N -0.593 118.555 119.070 0.131 0.000 2.524 94 H HA -0.015 4.542 4.556 0.002 0.000 0.282 94 H C 1.664 176.975 175.328 -0.028 0.000 1.016 94 H CA 1.147 57.223 56.048 0.047 0.000 1.270 94 H CB -0.729 29.056 29.762 0.039 0.000 1.394 94 H HN 0.298 nan 8.280 nan 0.000 0.568 95 L N -0.371 120.451 121.223 -0.668 0.000 2.156 95 L HA -0.071 4.270 4.340 0.001 0.000 0.208 95 L C 2.221 178.998 176.870 -0.155 0.000 1.095 95 L CA 0.582 55.061 54.840 -0.603 0.000 0.770 95 L CB -0.297 41.259 42.059 -0.838 0.000 0.914 95 L HN 0.308 nan 8.230 nan 0.000 0.439 96 L N -0.000 121.199 121.223 -0.039 0.000 2.072 96 L HA -0.127 4.214 4.340 0.001 0.000 0.205 96 L C 2.709 179.634 176.870 0.091 0.000 1.079 96 L CA 2.336 57.226 54.840 0.083 0.000 0.752 96 L CB -0.719 41.450 42.059 0.184 0.000 0.906 96 L HN 0.385 nan 8.230 nan 0.000 0.436 97 T N -4.492 110.022 114.554 -0.067 0.000 2.857 97 T HA -0.117 4.233 4.350 0.001 0.000 0.266 97 T C 1.639 176.155 174.700 -0.308 0.000 1.048 97 T CA 1.066 62.909 62.100 -0.428 0.000 1.139 97 T CB -0.557 68.064 68.868 -0.412 0.000 0.874 97 T HN 0.240 nan 8.240 nan 0.000 0.455 98 D N 1.545 121.929 120.400 -0.025 0.000 2.178 98 D HA -0.010 4.630 4.640 0.001 0.000 0.201 98 D C 2.416 178.753 176.300 0.062 0.000 0.980 98 D CA 1.038 55.098 54.000 0.100 0.000 0.842 98 D CB -0.337 40.576 40.800 0.189 0.000 0.948 98 D HN 0.418 nan 8.370 nan 0.000 0.472 99 S N -0.128 115.592 115.700 0.034 0.000 2.387 99 S HA -0.060 4.410 4.470 0.001 0.000 0.226 99 S C 1.771 176.281 174.600 -0.149 0.000 1.026 99 S CA 0.289 58.456 58.200 -0.053 0.000 0.972 99 S CB -0.283 62.869 63.200 -0.080 0.000 0.814 99 S HN 0.203 nan 8.310 nan 0.000 0.477 100 F N 1.635 121.438 119.950 -0.245 0.000 2.095 100 F HA -0.091 4.436 4.527 0.001 0.000 0.298 100 F C 2.039 177.714 175.800 -0.209 0.000 1.104 100 F CA 1.105 58.952 58.000 -0.255 0.000 1.232 100 F CB -0.444 38.303 39.000 -0.422 0.000 0.987 100 F HN 0.125 nan 8.300 nan 0.000 0.475 101 I N -0.839 119.764 120.570 0.055 0.000 2.163 101 I HA -0.307 3.864 4.170 0.001 0.000 0.243 101 I C 2.229 178.215 176.117 -0.218 0.000 1.085 101 I CA 1.015 62.366 61.300 0.085 0.000 1.347 101 I CB -0.565 37.629 38.000 0.324 0.000 1.044 101 I HN -0.105 nan 8.210 nan 0.000 0.408 102 V N 0.447 120.251 119.914 -0.183 0.000 2.407 102 V HA -0.242 3.879 4.120 0.001 0.000 0.248 102 V C 2.402 178.264 176.094 -0.386 0.000 1.055 102 V CA 1.721 63.846 62.300 -0.291 0.000 1.049 102 V CB -0.623 31.059 31.823 -0.234 0.000 0.662 102 V HN 0.425 nan 8.190 nan 0.000 0.455 103 E N -0.219 119.769 120.200 -0.352 0.000 2.158 103 E HA -0.067 4.284 4.350 0.001 0.000 0.191 103 E C 2.227 178.613 176.600 -0.357 0.000 0.982 103 E CA 0.689 56.892 56.400 -0.329 0.000 0.823 103 E CB -0.140 29.353 29.700 -0.346 0.000 0.766 103 E HN 0.512 nan 8.360 nan 0.000 0.468 104 L N 0.714 121.649 121.223 -0.480 0.000 2.046 104 L HA -0.175 4.166 4.340 0.001 0.000 0.208 104 L C 2.563 178.854 176.870 -0.965 0.000 1.077 104 L CA 1.154 55.583 54.840 -0.686 0.000 0.747 104 L CB -0.509 41.071 42.059 -0.797 0.000 0.896 104 L HN 0.069 nan 8.230 nan 0.000 0.432 105 A N -1.038 121.057 122.820 -1.207 0.000 1.883 105 A HA -0.282 4.039 4.320 0.001 0.000 0.217 105 A C 2.112 179.502 177.584 -0.323 0.000 1.186 105 A CA 1.682 53.150 52.037 -0.948 0.000 0.624 105 A CB -1.033 17.598 19.000 -0.616 0.000 0.822 105 A HN 0.468 nan 8.150 nan 0.000 0.444 106 H N -1.627 117.220 119.070 -0.372 0.000 2.353 106 H HA -0.167 4.390 4.556 0.001 0.000 0.298 106 H C 2.107 177.310 175.328 -0.208 0.000 1.103 106 H CA 1.603 57.505 56.048 -0.244 0.000 1.293 106 H CB 0.011 29.636 29.762 -0.227 0.000 1.372 106 H HN 0.424 nan 8.280 nan 0.000 0.501 107 L N 0.944 122.076 121.223 -0.152 0.000 2.095 107 L HA -0.090 4.251 4.340 0.001 0.000 0.204 107 L C 1.908 178.710 176.870 -0.113 0.000 1.080 107 L CA 1.670 56.419 54.840 -0.152 0.000 0.759 107 L CB -0.000 41.955 42.059 -0.172 0.000 0.914 107 L HN -0.010 nan 8.230 nan 0.000 0.439 108 K N -1.153 119.178 120.400 -0.116 0.000 2.356 108 K HA 0.053 4.374 4.320 0.001 0.000 0.195 108 K C 0.643 177.277 176.600 0.056 0.000 1.037 108 K CA 0.018 56.308 56.287 0.006 0.000 1.014 108 K CB 0.354 32.918 32.500 0.106 0.000 0.815 108 K HN 0.180 nan 8.250 nan 0.000 0.507 109 K N -0.752 119.657 120.400 0.014 0.000 1.824 109 K HA -0.295 4.026 4.320 0.001 0.000 0.120 109 K C 1.264 177.929 176.600 0.108 0.000 1.268 109 K CA 1.754 58.066 56.287 0.041 0.000 0.420 109 K CB -1.492 31.008 32.500 -0.001 0.000 0.586 109 K HN -0.124 nan 8.250 nan 0.000 0.907 110 V N 1.072 121.035 119.914 0.082 0.000 2.688 110 V HA -0.253 3.868 4.120 0.001 0.000 0.256 110 V C 2.244 178.413 176.094 0.125 0.000 1.084 110 V CA 2.308 64.664 62.300 0.094 0.000 1.103 110 V CB -0.937 30.924 31.823 0.063 0.000 0.688 110 V HN 0.703 nan 8.190 nan 0.000 0.480 111 A N -1.226 121.680 122.820 0.143 0.000 2.119 111 A HA -0.011 4.310 4.320 0.001 0.000 0.216 111 A C 1.453 179.186 177.584 0.249 0.000 1.152 111 A CA 0.347 52.486 52.037 0.170 0.000 0.708 111 A CB -0.525 18.567 19.000 0.154 0.000 0.805 111 A HN 0.461 nan 8.150 nan 0.000 0.460 112 F N 3.122 123.128 119.950 0.093 0.000 2.668 112 F HA 0.140 4.668 4.527 0.001 0.000 0.365 112 F C 1.365 177.255 175.800 0.150 0.000 1.165 112 F CA -0.026 58.047 58.000 0.122 0.000 1.344 112 F CB -0.898 38.125 39.000 0.038 0.000 1.658 112 F HN 0.189 nan 8.300 nan 0.000 0.620 113 T N 0.343 114.947 114.554 0.083 0.000 2.855 113 T HA 0.047 4.397 4.350 0.001 0.000 0.322 113 T C -1.409 173.301 174.700 0.018 0.000 1.088 113 T CA -1.253 60.879 62.100 0.054 0.000 1.104 113 T CB 0.879 69.796 68.868 0.083 0.000 0.996 113 T HN 0.119 nan 8.240 nan 0.000 0.549 114 P HA -0.106 nan 4.420 nan 0.000 0.217 114 P C 1.242 178.549 177.300 0.012 0.000 1.151 114 P CA 1.048 64.153 63.100 0.008 0.000 0.849 114 P CB -0.140 31.478 31.700 -0.137 0.000 0.787 115 F N -0.886 119.065 119.950 0.003 0.000 2.075 115 F HA -0.149 4.379 4.527 0.001 0.000 0.297 115 F C 2.421 178.211 175.800 -0.017 0.000 1.113 115 F CA 0.883 58.876 58.000 -0.012 0.000 1.218 115 F CB -1.551 37.451 39.000 0.002 0.000 0.984 115 F HN -0.253 nan 8.300 nan 0.000 0.472 116 V N -0.346 119.680 119.914 0.187 0.000 2.427 116 V HA -0.279 3.842 4.120 0.001 0.000 0.248 116 V C 2.271 178.384 176.094 0.031 0.000 1.051 116 V CA 1.421 63.783 62.300 0.102 0.000 1.048 116 V CB -0.834 31.056 31.823 0.111 0.000 0.666 116 V HN 0.268 nan 8.190 nan 0.000 0.456 117 F N 2.084 121.750 119.950 -0.474 0.000 2.120 117 F HA -0.222 4.306 4.527 0.002 0.000 0.300 117 F C 2.272 178.086 175.800 0.023 0.000 1.095 117 F CA 1.560 59.248 58.000 -0.520 0.000 1.249 117 F CB -1.030 37.712 39.000 -0.429 0.000 0.995 117 F HN 0.137 nan 8.300 nan 0.000 0.480 118 A N -0.149 122.675 122.820 0.007 0.000 1.969 118 A HA -0.065 4.256 4.320 0.001 0.000 0.218 118 A C 2.413 180.048 177.584 0.084 0.000 1.169 118 A CA 1.614 53.633 52.037 -0.030 0.000 0.635 118 A CB -1.276 17.716 19.000 -0.014 0.000 0.810 118 A HN 0.255 nan 8.150 nan 0.000 0.445 119 V N -1.937 118.027 119.914 0.083 0.000 2.255 119 V HA -0.324 3.797 4.120 0.001 0.000 0.247 119 V C 2.268 178.351 176.094 -0.019 0.000 1.051 119 V CA 2.098 64.385 62.300 -0.022 0.000 1.018 119 V CB -1.140 30.575 31.823 -0.179 0.000 0.641 119 V HN 0.812 nan 8.190 nan 0.000 0.445 120 W N -0.724 120.756 121.300 0.300 0.000 2.388 120 W HA -0.067 4.594 4.660 0.000 0.000 0.294 120 W C 2.400 179.227 176.519 0.512 0.000 1.212 120 W CA 0.547 58.142 57.345 0.417 0.000 1.271 120 W CB -0.345 29.502 29.460 0.645 0.000 1.126 120 W HN 0.102 nan 8.180 nan 0.000 0.535 121 I N 0.912 121.874 120.570 0.654 0.000 2.151 121 I HA -0.333 3.838 4.170 0.001 0.000 0.243 121 I C 2.325 178.625 176.117 0.307 0.000 1.080 121 I CA 1.738 63.320 61.300 0.470 0.000 1.339 121 I CB -1.459 36.684 38.000 0.240 0.000 1.039 121 I HN 0.101 nan 8.210 nan 0.000 0.409 122 K N 0.330 120.851 120.400 0.202 0.000 2.026 122 K HA -0.246 4.075 4.320 0.001 0.000 0.208 122 K C 2.354 179.058 176.600 0.174 0.000 1.048 122 K CA 1.522 57.868 56.287 0.098 0.000 0.929 122 K CB -0.324 32.193 32.500 0.028 0.000 0.713 122 K HN 0.102 nan 8.250 nan 0.000 0.439 123 F N 0.945 120.973 119.950 0.131 0.000 2.069 123 F HA -0.182 4.345 4.527 0.001 0.000 0.298 123 F C 1.652 177.435 175.800 -0.030 0.000 1.113 123 F CA 1.563 59.602 58.000 0.064 0.000 1.214 123 F CB -0.670 38.137 39.000 -0.323 0.000 0.978 123 F HN -0.012 nan 8.300 nan 0.000 0.474 124 F N 0.164 120.172 119.950 0.097 0.000 2.171 124 F HA -0.242 4.285 4.527 0.001 0.000 0.300 124 F C 2.623 178.353 175.800 -0.118 0.000 1.090 124 F CA 1.254 59.214 58.000 -0.068 0.000 1.293 124 F CB -0.765 38.345 39.000 0.183 0.000 1.013 124 F HN 0.074 nan 8.300 nan 0.000 0.486 125 Q N 0.760 120.631 119.800 0.119 0.000 2.096 125 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 125 Q C 2.155 178.096 176.000 -0.098 0.000 0.982 125 Q CA 1.752 57.563 55.803 0.013 0.000 0.850 125 Q CB -0.659 28.080 28.738 0.001 0.000 0.901 125 Q HN 0.266 nan 8.270 nan 0.000 0.422 126 V N -0.632 119.192 119.914 -0.150 0.000 2.332 126 V HA -0.263 3.858 4.120 0.001 0.000 0.248 126 V C 2.264 178.155 176.094 -0.338 0.000 1.055 126 V CA 1.654 63.831 62.300 -0.205 0.000 1.038 126 V CB -0.639 31.127 31.823 -0.095 0.000 0.651 126 V HN 0.241 nan 8.190 nan 0.000 0.450 127 V N -0.065 119.562 119.914 -0.479 0.000 2.255 127 V HA -0.292 3.828 4.120 0.001 0.000 0.247 127 V C 2.193 178.018 176.094 -0.448 0.000 1.051 127 V CA 2.425 64.356 62.300 -0.614 0.000 1.018 127 V CB -0.551 30.906 31.823 -0.610 0.000 0.641 127 V HN 0.440 nan 8.190 nan 0.000 0.445 128 I N 0.294 120.718 120.570 -0.243 0.000 2.151 128 I HA -0.294 3.877 4.170 0.001 0.000 0.243 128 I C 2.321 178.350 176.117 -0.147 0.000 1.080 128 I CA 1.891 63.096 61.300 -0.158 0.000 1.339 128 I CB -0.616 37.393 38.000 0.014 0.000 1.039 128 I HN 0.336 nan 8.210 nan 0.000 0.409 129 D N 0.968 121.286 120.400 -0.135 0.000 2.117 129 D HA -0.154 4.487 4.640 0.001 0.000 0.197 129 D C 2.248 178.480 176.300 -0.114 0.000 0.987 129 D CA 1.604 55.544 54.000 -0.099 0.000 0.829 129 D CB -0.252 40.487 40.800 -0.103 0.000 0.961 129 D HN 0.395 nan 8.370 nan 0.000 0.460 130 A N 0.838 123.525 122.820 -0.221 0.000 1.877 130 A HA -0.109 4.212 4.320 0.001 0.000 0.216 130 A C 2.290 179.827 177.584 -0.079 0.000 1.186 130 A CA 0.860 52.773 52.037 -0.207 0.000 0.620 130 A CB -0.713 17.984 19.000 -0.504 0.000 0.822 130 A HN 0.275 nan 8.150 nan 0.000 0.443 131 I N -0.516 119.944 120.570 -0.183 0.000 2.928 131 I HA -0.088 4.083 4.170 0.001 0.000 0.266 131 I C 1.541 177.682 176.117 0.040 0.000 1.234 131 I CA 1.022 62.252 61.300 -0.118 0.000 1.483 131 I CB 0.157 37.860 38.000 -0.496 0.000 1.097 131 I HN 0.208 nan 8.210 nan 0.000 0.455 132 S N -0.680 115.062 115.700 0.069 0.000 2.528 132 S HA -0.042 4.428 4.470 0.001 0.000 0.219 132 S C 1.896 176.645 174.600 0.248 0.000 0.985 132 S CA 0.800 59.139 58.200 0.232 0.000 0.914 132 S CB 0.138 63.398 63.200 0.098 0.000 0.776 132 S HN 0.485 nan 8.310 nan 0.000 0.526 133 S N 1.491 117.275 115.700 0.139 0.000 2.402 133 S HA -0.041 4.430 4.470 0.001 0.000 0.229 133 S C 1.551 176.143 174.600 -0.014 0.000 1.021 133 S CA 0.879 59.121 58.200 0.070 0.000 0.974 133 S CB -0.080 63.152 63.200 0.053 0.000 0.800 133 S HN 0.360 nan 8.310 nan 0.000 0.484 134 Q N 0.281 120.071 119.800 -0.016 0.000 2.280 134 Q HA 0.158 4.499 4.340 0.001 0.000 0.202 134 Q C -0.916 174.830 176.000 -0.424 0.000 0.903 134 Q CA -0.035 55.617 55.803 -0.252 0.000 0.948 134 Q CB -0.083 28.597 28.738 -0.096 0.000 1.058 134 Q HN 0.658 nan 8.270 nan 0.000 0.493 135 Y N 1.292 121.419 120.300 -0.289 0.000 2.531 135 Y HA 0.049 4.600 4.550 0.002 0.000 0.347 135 Y C 0.844 176.579 175.900 -0.275 0.000 1.024 135 Y CA 0.236 58.229 58.100 -0.179 0.000 1.306 135 Y CB 0.327 38.773 38.460 -0.023 0.000 1.149 135 Y HN 0.069 nan 8.280 nan 0.000 0.527 136 H N 0.000 119.153 119.070 0.138 0.000 2.539 136 H HA 0.000 4.557 4.556 0.001 0.000 0.296 136 H CA 0.000 56.107 56.048 0.099 0.000 1.023 136 H CB 0.000 29.797 29.762 0.058 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496