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 2zrs_1_H DATA FIRST_RESID 26 DATA SEQUENCE SFLWNVFQRV DKDRSGVISD TELQQALSNG TWTPFNPVTV RSIISMFDRE DATA SEQUENCE NKAGVNFSEF TGVWKYITDW QNVFRTYDRD NSGMIDKNEL KQALSGFGYR DATA SEQUENCE LSDQFHDILI RKFDRQGRGQ IAFDDFIQGC IVLQRLTDIF RRYDTDQDGW DATA SEQUENCE IQVSYEQYLS MVF 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.774 174.600 0.289 0.000 1.055 26 S CA 0.000 58.312 58.200 0.187 0.000 1.107 26 S CB 0.000 63.203 63.200 0.005 0.000 0.593 27 F N 2.217 122.240 119.950 0.122 0.000 2.186 27 F HA 0.262 4.794 4.527 0.008 0.000 0.299 27 F C 0.883 176.693 175.800 0.018 0.000 1.090 27 F CA 1.494 59.525 58.000 0.053 0.000 1.307 27 F CB 0.095 39.096 39.000 0.000 0.000 1.019 27 F HN 0.297 nan 8.300 nan 0.000 0.489 28 L N -0.367 120.783 121.223 -0.121 0.000 2.700 28 L HA 0.046 4.391 4.340 0.008 0.000 0.234 28 L C 1.720 178.794 176.870 0.340 0.000 1.156 28 L CA 0.041 54.728 54.840 -0.254 0.000 0.946 28 L CB -0.793 41.075 42.059 -0.318 0.000 1.216 28 L HN 0.413 nan 8.230 nan 0.000 0.493 29 W N 0.757 122.213 121.300 0.260 0.000 2.539 29 W HA -0.007 4.658 4.660 0.008 0.000 0.299 29 W C 1.340 177.965 176.519 0.177 0.000 1.165 29 W CA 0.882 58.424 57.345 0.329 0.000 1.400 29 W CB 0.033 29.525 29.460 0.052 0.000 1.123 29 W HN 0.221 nan 8.180 nan 0.000 0.533 30 N N 0.484 119.298 118.700 0.191 0.000 2.521 30 N HA -0.093 4.651 4.740 0.008 0.000 0.188 30 N C 1.369 176.841 175.510 -0.064 0.000 1.146 30 N CA 0.357 53.420 53.050 0.022 0.000 0.893 30 N CB 0.285 38.835 38.487 0.105 0.000 0.975 30 N HN -0.112 nan 8.380 nan 0.000 0.451 31 V N -0.167 119.724 119.914 -0.038 0.000 3.306 31 V HA -0.070 4.054 4.120 0.008 0.000 0.264 31 V C 1.043 177.049 176.094 -0.147 0.000 1.149 31 V CA 0.941 63.213 62.300 -0.047 0.000 1.143 31 V CB -0.490 31.329 31.823 -0.007 0.000 0.767 31 V HN 0.296 nan 8.190 nan 0.000 0.476 32 F N 0.122 119.877 119.950 -0.325 0.000 2.695 32 F HA 0.298 4.829 4.527 0.007 0.000 0.303 32 F C 1.942 177.477 175.800 -0.442 0.000 1.091 32 F CA 0.239 57.929 58.000 -0.517 0.000 1.300 32 F CB 0.200 38.998 39.000 -0.336 0.000 1.071 32 F HN 0.013 nan 8.300 nan 0.000 0.578 33 Q N 0.518 120.045 119.800 -0.456 0.000 2.226 33 Q HA 0.142 4.487 4.340 0.008 0.000 0.199 33 Q C 0.805 176.606 176.000 -0.332 0.000 0.945 33 Q CA 0.650 56.194 55.803 -0.431 0.000 0.861 33 Q CB 0.088 28.660 28.738 -0.276 0.000 0.953 33 Q HN 0.353 nan 8.270 nan 0.000 0.490 34 R N -0.285 120.069 120.500 -0.244 0.000 2.652 34 R HA 0.212 4.556 4.340 0.008 0.000 0.271 34 R C 1.029 177.175 176.300 -0.257 0.000 1.129 34 R CA 0.023 56.005 56.100 -0.197 0.000 1.200 34 R CB 0.476 30.703 30.300 -0.122 0.000 1.146 34 R HN -0.189 nan 8.270 nan 0.000 0.581 35 V N -1.446 118.347 119.914 -0.200 0.000 2.745 35 V HA -0.274 3.851 4.120 0.008 0.000 0.150 35 V C -0.240 175.681 176.094 -0.287 0.000 0.454 35 V CA 2.056 64.227 62.300 -0.215 0.000 1.212 35 V CB -1.806 29.876 31.823 -0.235 0.000 1.411 35 V HN 1.029 nan 8.190 nan 0.000 1.061 36 D N -1.224 118.976 120.400 -0.333 0.000 2.978 36 D HA 0.336 4.981 4.640 0.008 0.000 0.268 36 D C 0.891 177.002 176.300 -0.315 0.000 1.252 36 D CA -0.329 53.414 54.000 -0.428 0.000 0.771 36 D CB 0.533 40.833 40.800 -0.834 0.000 1.361 36 D HN 0.301 nan 8.370 nan 0.000 0.558 37 K N -0.194 120.080 120.400 -0.209 0.000 2.217 37 K HA -0.017 4.308 4.320 0.008 0.000 0.202 37 K C 0.911 177.426 176.600 -0.141 0.000 1.051 37 K CA 0.791 56.986 56.287 -0.153 0.000 0.952 37 K CB 0.318 32.753 32.500 -0.107 0.000 0.736 37 K HN 0.136 nan 8.250 nan 0.000 0.453 38 D N 0.029 120.339 120.400 -0.149 0.000 2.360 38 D HA 0.015 4.660 4.640 0.008 0.000 0.210 38 D C -0.117 176.100 176.300 -0.138 0.000 1.047 38 D CA 0.035 53.964 54.000 -0.118 0.000 0.854 38 D CB 0.374 41.119 40.800 -0.091 0.000 0.936 38 D HN -0.025 nan 8.370 nan 0.000 0.514 39 R N -0.538 119.837 120.500 -0.209 0.000 3.863 39 R HA -0.178 4.167 4.340 0.008 0.000 0.313 39 R C 1.167 177.363 176.300 -0.175 0.000 1.202 39 R CA 0.760 56.717 56.100 -0.238 0.000 0.852 39 R CB -3.023 27.173 30.300 -0.173 0.000 1.292 39 R HN 0.131 nan 8.270 nan 0.000 0.519 40 S N -0.323 115.292 115.700 -0.141 0.000 2.442 40 S HA 0.014 4.488 4.470 0.008 0.000 0.236 40 S C 1.702 176.296 174.600 -0.010 0.000 1.007 40 S CA 1.594 59.757 58.200 -0.061 0.000 0.965 40 S CB 0.060 63.236 63.200 -0.039 0.000 0.773 40 S HN 0.877 nan 8.310 nan 0.000 0.504 41 G N -0.155 108.636 108.800 -0.015 0.000 2.175 41 G HA2 -0.219 3.745 3.960 0.008 0.000 0.244 41 G HA3 -0.219 3.745 3.960 0.008 0.000 0.244 41 G C -0.022 175.132 174.900 0.423 0.000 0.982 41 G CA 0.064 45.294 45.100 0.216 0.000 0.641 41 G HN 0.495 nan 8.290 nan 0.000 0.527 42 V N 1.420 121.489 119.914 0.259 0.000 2.612 42 V HA 0.453 4.577 4.120 0.008 0.000 0.301 42 V C 0.217 176.405 176.094 0.156 0.000 1.059 42 V CA -0.828 61.600 62.300 0.213 0.000 0.886 42 V CB 1.820 33.706 31.823 0.106 0.000 1.007 42 V HN 0.314 nan 8.190 nan 0.000 0.426 43 I N 4.613 125.300 120.570 0.194 0.000 2.347 43 I HA 0.209 4.384 4.170 0.008 0.000 0.294 43 I C 1.078 177.226 176.117 0.051 0.000 1.090 43 I CA 0.260 61.611 61.300 0.085 0.000 1.314 43 I CB 0.815 38.852 38.000 0.062 0.000 1.423 43 I HN 0.755 nan 8.210 nan 0.000 0.503 44 S N 3.575 119.289 115.700 0.022 0.000 2.600 44 S HA 0.108 4.582 4.470 0.008 0.000 0.265 44 S C 0.841 175.452 174.600 0.018 0.000 1.325 44 S CA -0.732 57.480 58.200 0.021 0.000 1.002 44 S CB 1.348 64.553 63.200 0.009 0.000 0.921 44 S HN 0.541 nan 8.310 nan 0.000 0.554 45 D N 1.604 122.019 120.400 0.025 0.000 2.117 45 D HA -0.111 4.534 4.640 0.008 0.000 0.197 45 D C 2.277 178.586 176.300 0.015 0.000 0.987 45 D CA 2.093 56.109 54.000 0.026 0.000 0.829 45 D CB -0.944 39.879 40.800 0.038 0.000 0.961 45 D HN 0.891 nan 8.370 nan 0.000 0.460 46 T N -0.769 113.794 114.554 0.014 0.000 2.778 46 T HA -0.223 4.132 4.350 0.008 0.000 0.269 46 T C 1.792 176.489 174.700 -0.005 0.000 1.050 46 T CA 1.487 63.592 62.100 0.010 0.000 1.137 46 T CB -0.231 68.641 68.868 0.007 0.000 0.860 46 T HN 0.205 nan 8.240 nan 0.000 0.468 47 E N -0.176 120.014 120.200 -0.016 0.000 2.318 47 E HA 0.163 4.517 4.350 0.008 0.000 0.193 47 E C 1.919 178.494 176.600 -0.042 0.000 0.998 47 E CA -0.015 56.363 56.400 -0.037 0.000 0.859 47 E CB -0.033 29.635 29.700 -0.054 0.000 0.812 47 E HN 0.431 nan 8.360 nan 0.000 0.492 48 L N 0.795 121.999 121.223 -0.031 0.000 2.209 48 L HA -0.039 4.306 4.340 0.008 0.000 0.207 48 L C 2.222 179.034 176.870 -0.098 0.000 1.094 48 L CA 1.304 56.118 54.840 -0.042 0.000 0.790 48 L CB 0.029 42.079 42.059 -0.015 0.000 0.932 48 L HN 0.076 nan 8.230 nan 0.000 0.447 49 Q N -1.317 118.440 119.800 -0.072 0.000 2.436 49 Q HA -0.134 4.211 4.340 0.008 0.000 0.209 49 Q C 1.666 177.652 176.000 -0.022 0.000 0.965 49 Q CA 0.649 56.415 55.803 -0.062 0.000 0.910 49 Q CB 0.248 29.006 28.738 0.033 0.000 0.980 49 Q HN 0.546 nan 8.270 nan 0.000 0.491 50 Q N -1.282 118.502 119.800 -0.027 0.000 2.302 50 Q HA 0.073 4.417 4.340 0.008 0.000 0.202 50 Q C 1.287 177.269 176.000 -0.030 0.000 0.936 50 Q CA 0.947 56.739 55.803 -0.018 0.000 0.886 50 Q CB 0.456 29.181 28.738 -0.021 0.000 0.986 50 Q HN 0.331 nan 8.270 nan 0.000 0.487 51 A N 0.037 122.831 122.820 -0.044 0.000 2.275 51 A HA 0.244 4.568 4.320 0.008 0.000 0.212 51 A C 0.576 178.137 177.584 -0.038 0.000 1.201 51 A CA 0.054 52.072 52.037 -0.032 0.000 0.843 51 A CB 0.197 19.188 19.000 -0.015 0.000 0.873 51 A HN 0.158 nan 8.150 nan 0.000 0.492 52 L N 0.216 121.389 121.223 -0.082 0.000 2.377 52 L HA 0.393 4.737 4.340 0.008 0.000 0.270 52 L C 0.281 177.173 176.870 0.036 0.000 0.991 52 L CA -0.310 54.463 54.840 -0.112 0.000 0.851 52 L CB 1.789 43.561 42.059 -0.478 0.000 1.218 52 L HN 0.203 nan 8.230 nan 0.000 0.420 53 S N 1.651 117.391 115.700 0.067 0.000 2.561 53 S HA 0.459 4.933 4.470 0.008 0.000 0.282 53 S C 0.386 175.096 174.600 0.183 0.000 1.123 53 S CA -0.185 58.066 58.200 0.084 0.000 1.011 53 S CB 0.868 64.006 63.200 -0.103 0.000 1.244 53 S HN 0.801 nan 8.310 nan 0.000 0.503 54 N N -1.003 117.731 118.700 0.058 0.000 2.217 54 N HA 0.213 4.958 4.740 0.008 0.000 0.239 54 N C 0.781 176.270 175.510 -0.035 0.000 1.330 54 N CA 0.679 53.762 53.050 0.055 0.000 0.838 54 N CB -0.150 38.367 38.487 0.050 0.000 1.287 54 N HN 0.979 nan 8.380 nan 0.000 0.498 55 G N 0.737 109.460 108.800 -0.127 0.000 2.270 55 G HA2 -0.396 3.568 3.960 0.008 0.000 0.268 55 G HA3 -0.396 3.568 3.960 0.008 0.000 0.268 55 G C 0.835 175.726 174.900 -0.014 0.000 0.982 55 G CA 1.465 46.481 45.100 -0.139 0.000 0.628 55 G HN 0.916 nan 8.290 nan 0.000 0.544 56 T N -4.785 109.807 114.554 0.064 0.000 3.174 56 T HA 0.316 4.670 4.350 0.008 0.000 0.269 56 T C 1.156 176.080 174.700 0.373 0.000 1.017 56 T CA 0.552 62.803 62.100 0.252 0.000 0.899 56 T CB -0.365 68.588 68.868 0.142 0.000 1.077 56 T HN 1.148 nan 8.240 nan 0.000 0.552 57 W N 1.720 123.040 121.300 0.034 0.000 3.275 57 W HA -0.278 4.386 4.660 0.007 0.000 0.278 57 W C 0.308 176.846 176.519 0.033 0.000 1.045 57 W CA 1.050 58.416 57.345 0.036 0.000 0.611 57 W CB -2.688 26.788 29.460 0.026 0.000 2.065 57 W HN 0.572 nan 8.180 nan 0.000 1.526 58 T N -1.526 113.165 114.554 0.228 0.000 2.749 58 T HA 0.506 4.860 4.350 0.008 0.000 0.295 58 T C -1.756 173.007 174.700 0.105 0.000 0.936 58 T CA -1.860 60.322 62.100 0.137 0.000 1.060 58 T CB 1.446 70.366 68.868 0.087 0.000 0.904 58 T HN -0.278 nan 8.240 nan 0.000 0.500 59 P HA -0.017 nan 4.420 nan 0.000 0.259 59 P C -0.012 177.368 177.300 0.133 0.000 1.163 59 P CA -0.191 62.980 63.100 0.118 0.000 0.760 59 P CB -0.011 31.747 31.700 0.097 0.000 0.762 60 F N 3.338 123.304 119.950 0.026 0.000 2.623 60 F HA -0.148 4.383 4.527 0.008 0.000 0.381 60 F C 1.326 177.135 175.800 0.015 0.000 1.081 60 F CA 0.215 58.228 58.000 0.023 0.000 1.293 60 F CB -0.031 38.987 39.000 0.030 0.000 1.006 60 F HN 0.352 nan 8.300 nan 0.000 0.578 61 N N 6.484 125.024 118.700 -0.265 0.000 2.142 61 N HA -0.099 4.646 4.740 0.008 0.000 0.282 61 N C -1.839 173.771 175.510 0.167 0.000 1.342 61 N CA -0.673 52.316 53.050 -0.101 0.000 0.831 61 N CB 0.641 38.961 38.487 -0.279 0.000 1.083 61 N HN 0.283 nan 8.380 nan 0.000 0.492 62 P HA -0.119 nan 4.420 nan 0.000 0.221 62 P C 0.871 178.235 177.300 0.107 0.000 1.150 62 P CA 0.634 63.804 63.100 0.118 0.000 0.800 62 P CB 0.334 32.075 31.700 0.068 0.000 0.787 63 V N -1.079 118.884 119.914 0.081 0.000 2.788 63 V HA -0.114 4.011 4.120 0.008 0.000 0.251 63 V C 2.191 178.341 176.094 0.094 0.000 1.068 63 V CA 2.028 64.370 62.300 0.069 0.000 1.090 63 V CB -1.652 30.196 31.823 0.042 0.000 0.710 63 V HN 0.153 nan 8.190 nan 0.000 0.467 64 T N -0.078 114.551 114.554 0.125 0.000 2.812 64 T HA -0.102 4.253 4.350 0.008 0.000 0.264 64 T C 1.992 176.840 174.700 0.246 0.000 1.042 64 T CA 1.336 63.535 62.100 0.165 0.000 1.140 64 T CB -0.029 68.913 68.868 0.124 0.000 0.870 64 T HN 0.235 nan 8.240 nan 0.000 0.445 65 V N 1.542 121.632 119.914 0.292 0.000 2.358 65 V HA -0.114 4.011 4.120 0.008 0.000 0.246 65 V C 2.537 178.693 176.094 0.103 0.000 1.047 65 V CA 1.545 63.921 62.300 0.126 0.000 1.035 65 V CB -0.469 31.364 31.823 0.018 0.000 0.658 65 V HN 0.369 nan 8.190 nan 0.000 0.452 66 R N -0.075 120.486 120.500 0.102 0.000 2.293 66 R HA -0.030 4.315 4.340 0.008 0.000 0.219 66 R C 1.292 177.640 176.300 0.079 0.000 1.091 66 R CA 1.105 57.252 56.100 0.078 0.000 1.004 66 R CB -0.151 30.188 30.300 0.065 0.000 0.865 66 R HN 0.403 nan 8.270 nan 0.000 0.469 67 S N -0.128 115.632 115.700 0.100 0.000 2.562 67 S HA 0.284 4.758 4.470 0.008 0.000 0.246 67 S C 0.861 175.553 174.600 0.152 0.000 1.056 67 S CA -0.242 58.018 58.200 0.100 0.000 1.042 67 S CB 0.334 63.584 63.200 0.085 0.000 0.822 67 S HN 0.185 nan 8.310 nan 0.000 0.465 68 I N -0.710 119.954 120.570 0.157 0.000 4.228 68 I HA 0.258 4.433 4.170 0.008 0.000 0.298 68 I C 1.464 177.672 176.117 0.152 0.000 1.206 68 I CA 0.260 61.678 61.300 0.198 0.000 1.322 68 I CB 0.218 38.366 38.000 0.246 0.000 1.411 68 I HN 0.239 nan 8.210 nan 0.000 0.454 69 I N 0.863 121.507 120.570 0.122 0.000 2.480 69 I HA -0.136 4.039 4.170 0.008 0.000 0.251 69 I C 1.950 178.130 176.117 0.104 0.000 1.124 69 I CA 1.118 62.487 61.300 0.116 0.000 1.444 69 I CB 0.087 38.139 38.000 0.087 0.000 1.098 69 I HN 0.192 nan 8.210 nan 0.000 0.428 70 S N 0.021 115.765 115.700 0.072 0.000 2.840 70 S HA 0.174 4.649 4.470 0.008 0.000 0.235 70 S C 1.067 175.670 174.600 0.005 0.000 0.968 70 S CA 0.011 58.234 58.200 0.039 0.000 1.026 70 S CB -0.239 62.979 63.200 0.030 0.000 0.788 70 S HN 0.385 nan 8.310 nan 0.000 0.487 71 M N -0.580 119.028 119.600 0.014 0.000 2.260 71 M HA 0.408 4.893 4.480 0.008 0.000 0.326 71 M C -0.591 175.480 176.300 -0.382 0.000 0.930 71 M CA 0.209 55.420 55.300 -0.148 0.000 1.051 71 M CB 0.729 33.250 32.600 -0.133 0.000 1.748 71 M HN 0.390 nan 8.290 nan 0.000 0.606 72 F N 1.040 120.927 119.950 -0.106 0.000 2.739 72 F HA 0.221 4.753 4.527 0.007 0.000 0.366 72 F C -0.112 175.657 175.800 -0.050 0.000 1.279 72 F CA -1.034 56.911 58.000 -0.091 0.000 1.151 72 F CB 0.698 39.632 39.000 -0.110 0.000 1.132 72 F HN -0.018 nan 8.300 nan 0.000 0.511 73 D N -0.622 119.814 120.400 0.060 0.000 2.934 73 D HA 0.314 4.958 4.640 0.008 0.000 0.230 73 D C 0.223 176.528 176.300 0.009 0.000 1.204 73 D CA -0.563 53.463 54.000 0.043 0.000 0.873 73 D CB 2.023 42.855 40.800 0.054 0.000 1.645 73 D HN -0.053 nan 8.370 nan 0.000 0.502 74 R N 0.737 121.243 120.500 0.010 0.000 2.437 74 R HA 0.096 4.440 4.340 0.008 0.000 0.257 74 R C 0.674 176.980 176.300 0.010 0.000 0.927 74 R CA -0.089 56.012 56.100 0.002 0.000 1.078 74 R CB 0.529 30.828 30.300 -0.002 0.000 1.161 74 R HN 0.548 nan 8.270 nan 0.000 0.529 75 E N 1.058 121.269 120.200 0.019 0.000 2.502 75 E HA -0.033 4.322 4.350 0.008 0.000 0.194 75 E C -0.317 176.295 176.600 0.020 0.000 1.062 75 E CA -0.118 56.295 56.400 0.022 0.000 0.867 75 E CB -0.225 29.492 29.700 0.030 0.000 0.888 75 E HN 0.079 nan 8.360 nan 0.000 0.510 76 N N 1.713 120.423 118.700 0.017 0.000 2.614 76 N HA -0.210 4.534 4.740 0.008 0.000 0.276 76 N C -0.856 174.666 175.510 0.020 0.000 1.119 76 N CA 0.754 53.813 53.050 0.015 0.000 0.742 76 N CB -0.636 37.858 38.487 0.011 0.000 0.900 76 N HN 0.140 nan 8.380 nan 0.000 0.549 77 K N -0.083 120.331 120.400 0.024 0.000 1.995 77 K HA 0.792 5.117 4.320 0.008 0.000 0.244 77 K C 1.004 177.620 176.600 0.028 0.000 1.045 77 K CA -0.228 56.075 56.287 0.028 0.000 0.905 77 K CB 0.033 32.554 32.500 0.035 0.000 1.543 77 K HN 0.097 nan 8.250 nan 0.000 0.609 78 A N 0.168 123.006 122.820 0.030 0.000 1.956 78 A HA 0.306 4.631 4.320 0.008 0.000 0.212 78 A C 0.873 178.480 177.584 0.038 0.000 1.188 78 A CA 1.620 53.675 52.037 0.030 0.000 0.675 78 A CB -0.150 18.866 19.000 0.026 0.000 0.845 78 A HN 0.619 nan 8.150 nan 0.000 0.455 79 G N -1.419 107.409 108.800 0.046 0.000 3.085 79 G HA2 0.497 4.461 3.960 0.008 0.000 0.264 79 G HA3 0.497 4.461 3.960 0.008 0.000 0.264 79 G C -0.920 174.021 174.900 0.068 0.000 1.206 79 G CA 0.292 45.427 45.100 0.059 0.000 0.809 79 G HN 0.862 nan 8.290 nan 0.000 0.592 80 V N 0.282 120.245 119.914 0.080 0.000 2.435 80 V HA 0.608 4.733 4.120 0.008 0.000 0.290 80 V C 0.126 176.234 176.094 0.023 0.000 1.030 80 V CA -0.838 61.502 62.300 0.066 0.000 0.881 80 V CB 0.560 32.440 31.823 0.095 0.000 0.983 80 V HN 0.960 nan 8.190 nan 0.000 0.445 81 N N 3.180 121.853 118.700 -0.045 0.000 2.385 81 N HA 0.263 5.007 4.740 0.008 0.000 0.291 81 N C 0.785 175.929 175.510 -0.610 0.000 1.298 81 N CA -0.007 52.931 53.050 -0.186 0.000 0.955 81 N CB 0.053 38.522 38.487 -0.029 0.000 1.096 81 N HN 0.552 nan 8.380 nan 0.000 0.543 82 F N -0.436 119.006 119.950 -0.847 0.000 2.060 82 F HA 0.027 4.558 4.527 0.008 0.000 0.295 82 F C 2.223 177.867 175.800 -0.259 0.000 1.120 82 F CA 1.585 59.093 58.000 -0.821 0.000 1.205 82 F CB -0.746 37.997 39.000 -0.428 0.000 0.986 82 F HN 0.437 nan 8.300 nan 0.000 0.470 83 S N -0.547 114.957 115.700 -0.326 0.000 2.754 83 S HA 0.062 4.537 4.470 0.008 0.000 0.223 83 S C 1.113 175.603 174.600 -0.183 0.000 0.951 83 S CA 0.330 58.332 58.200 -0.330 0.000 0.954 83 S CB -0.697 62.473 63.200 -0.049 0.000 0.780 83 S HN 0.602 nan 8.310 nan 0.000 0.509 84 E N -0.952 119.149 120.200 -0.165 0.000 2.571 84 E HA 0.133 4.487 4.350 0.008 0.000 0.222 84 E C 0.678 177.252 176.600 -0.044 0.000 0.904 84 E CA -0.071 56.300 56.400 -0.048 0.000 1.157 84 E CB 0.182 29.888 29.700 0.010 0.000 1.158 84 E HN 0.632 nan 8.360 nan 0.000 0.540 85 F N 1.700 121.477 119.950 -0.288 0.000 2.754 85 F HA 0.003 4.535 4.527 0.007 0.000 0.297 85 F C 2.139 177.803 175.800 -0.227 0.000 1.122 85 F CA 1.402 59.255 58.000 -0.245 0.000 1.400 85 F CB 0.009 38.839 39.000 -0.284 0.000 1.117 85 F HN -0.117 nan 8.300 nan 0.000 0.587 86 T N -2.188 112.058 114.554 -0.514 0.000 2.737 86 T HA -0.038 4.316 4.350 0.008 0.000 0.265 86 T C 2.226 176.763 174.700 -0.271 0.000 1.038 86 T CA 1.252 63.061 62.100 -0.484 0.000 1.144 86 T CB -1.328 67.291 68.868 -0.416 0.000 0.866 86 T HN 0.280 nan 8.240 nan 0.000 0.434 87 G N -0.094 108.577 108.800 -0.214 0.000 2.683 87 G HA2 0.121 4.086 3.960 0.008 0.000 0.213 87 G HA3 0.121 4.086 3.960 0.008 0.000 0.213 87 G C 1.505 176.088 174.900 -0.528 0.000 1.142 87 G CA 0.300 45.299 45.100 -0.169 0.000 0.793 87 G HN 0.434 nan 8.290 nan 0.000 0.534 88 V N -0.614 118.936 119.914 -0.607 0.000 2.951 88 V HA 0.089 4.214 4.120 0.008 0.000 0.255 88 V C 1.886 177.831 176.094 -0.247 0.000 1.088 88 V CA 0.947 62.828 62.300 -0.700 0.000 1.109 88 V CB -0.067 31.530 31.823 -0.376 0.000 0.724 88 V HN 0.644 nan 8.190 nan 0.000 0.471 89 W N 0.334 121.361 121.300 -0.456 0.000 3.003 89 W HA 0.109 4.774 4.660 0.008 0.000 0.257 89 W C 1.932 178.339 176.519 -0.187 0.000 1.308 89 W CA 0.444 57.589 57.345 -0.334 0.000 1.529 89 W CB 0.280 29.374 29.460 -0.610 0.000 1.115 89 W HN -0.004 nan 8.180 nan 0.000 0.659 90 K N -0.350 120.000 120.400 -0.083 0.000 2.476 90 K HA -0.078 4.247 4.320 0.008 0.000 0.196 90 K C 0.450 177.001 176.600 -0.081 0.000 1.025 90 K CA 0.336 56.563 56.287 -0.100 0.000 1.138 90 K CB -0.090 32.409 32.500 -0.003 0.000 0.860 90 K HN 0.318 nan 8.250 nan 0.000 0.515 91 Y N -1.141 118.997 120.300 -0.271 0.000 2.437 91 Y HA 0.253 4.807 4.550 0.007 0.000 0.266 91 Y C 1.002 176.899 175.900 -0.005 0.000 1.077 91 Y CA -0.216 57.781 58.100 -0.173 0.000 1.235 91 Y CB 0.626 38.908 38.460 -0.297 0.000 1.303 91 Y HN -0.059 nan 8.280 nan 0.000 0.536 92 I N -0.771 119.791 120.570 -0.013 0.000 2.867 92 I HA -0.075 4.100 4.170 0.008 0.000 0.265 92 I C 1.797 177.887 176.117 -0.045 0.000 1.162 92 I CA 1.242 62.580 61.300 0.063 0.000 1.471 92 I CB -0.077 37.966 38.000 0.072 0.000 1.123 92 I HN 0.045 nan 8.210 nan 0.000 0.440 93 T N -0.208 114.127 114.554 -0.364 0.000 2.812 93 T HA -0.113 4.242 4.350 0.008 0.000 0.264 93 T C 1.332 175.929 174.700 -0.172 0.000 1.042 93 T CA 1.235 63.093 62.100 -0.404 0.000 1.140 93 T CB -0.228 68.149 68.868 -0.818 0.000 0.870 93 T HN 0.165 nan 8.240 nan 0.000 0.445 94 D N -0.305 119.986 120.400 -0.182 0.000 2.371 94 D HA 0.044 4.689 4.640 0.008 0.000 0.221 94 D C 1.204 177.445 176.300 -0.098 0.000 0.986 94 D CA 0.402 54.307 54.000 -0.158 0.000 0.899 94 D CB -0.077 40.579 40.800 -0.240 0.000 0.902 94 D HN 0.569 nan 8.370 nan 0.000 0.530 95 W N 0.197 121.533 121.300 0.059 0.000 2.588 95 W HA 0.042 4.707 4.660 0.009 0.000 0.277 95 W C 2.257 179.060 176.519 0.473 0.000 1.221 95 W CA -0.166 57.325 57.345 0.244 0.000 1.355 95 W CB 0.286 29.829 29.460 0.138 0.000 1.083 95 W HN -0.103 nan 8.180 nan 0.000 0.581 96 Q N 0.175 120.317 119.800 0.570 0.000 2.172 96 Q HA -0.148 4.196 4.340 0.008 0.000 0.200 96 Q C 1.748 177.914 176.000 0.278 0.000 0.964 96 Q CA 1.124 57.136 55.803 0.349 0.000 0.855 96 Q CB -0.158 28.581 28.738 0.001 0.000 0.918 96 Q HN 0.208 nan 8.270 nan 0.000 0.444 97 N N -0.479 118.329 118.700 0.180 0.000 2.171 97 N HA -0.094 4.650 4.740 0.008 0.000 0.184 97 N C 1.742 177.347 175.510 0.159 0.000 1.021 97 N CA 0.907 54.013 53.050 0.093 0.000 0.854 97 N CB -0.147 38.353 38.487 0.022 0.000 0.994 97 N HN 0.053 nan 8.380 nan 0.000 0.426 98 V N 1.520 121.618 119.914 0.307 0.000 2.270 98 V HA -0.179 3.946 4.120 0.008 0.000 0.245 98 V C 2.051 178.471 176.094 0.543 0.000 1.043 98 V CA 1.347 63.927 62.300 0.467 0.000 1.014 98 V CB -0.718 31.484 31.823 0.632 0.000 0.645 98 V HN 0.249 nan 8.190 nan 0.000 0.447 99 F N 1.441 121.620 119.950 0.381 0.000 2.333 99 F HA -0.135 4.396 4.527 0.008 0.000 0.300 99 F C 2.283 178.114 175.800 0.052 0.000 1.083 99 F CA 1.464 59.515 58.000 0.085 0.000 1.395 99 F CB -0.315 38.504 39.000 -0.302 0.000 1.056 99 F HN -0.028 nan 8.300 nan 0.000 0.529 100 R N -0.046 120.209 120.500 -0.409 0.000 2.161 100 R HA -0.020 4.325 4.340 0.008 0.000 0.213 100 R C 2.025 178.171 176.300 -0.256 0.000 1.055 100 R CA 1.416 57.216 56.100 -0.501 0.000 0.996 100 R CB -0.572 29.544 30.300 -0.307 0.000 0.901 100 R HN 0.319 nan 8.270 nan 0.000 0.456 101 T N 0.284 114.765 114.554 -0.122 0.000 2.643 101 T HA -0.153 4.202 4.350 0.008 0.000 0.264 101 T C 1.414 175.951 174.700 -0.271 0.000 1.045 101 T CA 1.431 63.396 62.100 -0.226 0.000 1.155 101 T CB -0.405 68.259 68.868 -0.340 0.000 0.863 101 T HN 0.254 nan 8.240 nan 0.000 0.420 102 Y N 1.087 121.393 120.300 0.010 0.000 2.561 102 Y HA 0.173 4.728 4.550 0.008 0.000 0.291 102 Y C 1.133 177.029 175.900 -0.006 0.000 1.141 102 Y CA -0.481 57.642 58.100 0.039 0.000 1.303 102 Y CB -0.207 38.334 38.460 0.134 0.000 1.015 102 Y HN 0.092 nan 8.280 nan 0.000 0.547 103 D N 1.589 122.001 120.400 0.019 0.000 2.357 103 D HA -0.014 4.630 4.640 0.008 0.000 0.265 103 D C 0.989 177.237 176.300 -0.087 0.000 1.334 103 D CA 0.160 54.105 54.000 -0.092 0.000 0.984 103 D CB 0.379 40.973 40.800 -0.343 0.000 1.077 103 D HN 0.465 nan 8.370 nan 0.000 0.514 104 R N 2.766 123.247 120.500 -0.032 0.000 2.119 104 R HA 0.015 4.360 4.340 0.008 0.000 0.202 104 R C 1.348 177.630 176.300 -0.029 0.000 1.114 104 R CA -0.046 56.031 56.100 -0.038 0.000 1.089 104 R CB -0.537 29.751 30.300 -0.020 0.000 1.000 104 R HN 0.205 nan 8.270 nan 0.000 0.487 105 D N 1.641 122.036 120.400 -0.009 0.000 2.310 105 D HA -0.175 4.470 4.640 0.008 0.000 0.212 105 D C -0.471 175.823 176.300 -0.009 0.000 0.965 105 D CA 0.454 54.452 54.000 -0.004 0.000 0.879 105 D CB -0.408 40.398 40.800 0.010 0.000 0.921 105 D HN 0.225 nan 8.370 nan 0.000 0.510 106 N N -0.157 118.531 118.700 -0.021 0.000 2.688 106 N HA -0.163 4.582 4.740 0.008 0.000 0.261 106 N C -0.139 175.369 175.510 -0.004 0.000 1.116 106 N CA 0.840 53.874 53.050 -0.027 0.000 0.689 106 N CB -1.688 36.779 38.487 -0.033 0.000 0.882 106 N HN 0.260 nan 8.380 nan 0.000 0.554 107 S N -1.042 114.665 115.700 0.012 0.000 2.670 107 S HA 0.422 4.897 4.470 0.008 0.000 0.241 107 S C 1.273 175.907 174.600 0.057 0.000 1.077 107 S CA 1.351 59.572 58.200 0.034 0.000 0.899 107 S CB 0.434 63.657 63.200 0.039 0.000 0.835 107 S HN 1.153 nan 8.310 nan 0.000 0.481 108 G N 0.990 109.836 108.800 0.078 0.000 2.159 108 G HA2 -0.083 3.881 3.960 0.008 0.000 0.170 108 G HA3 -0.083 3.881 3.960 0.008 0.000 0.170 108 G C -0.211 174.783 174.900 0.156 0.000 1.007 108 G CA 0.055 45.232 45.100 0.129 0.000 0.672 108 G HN 0.331 nan 8.290 nan 0.000 0.507 109 M N -0.406 119.282 119.600 0.146 0.000 2.618 109 M HA 0.665 5.150 4.480 0.008 0.000 0.281 109 M C -1.052 175.343 176.300 0.159 0.000 1.267 109 M CA -1.120 54.261 55.300 0.136 0.000 0.845 109 M CB 1.729 34.384 32.600 0.092 0.000 1.732 109 M HN 0.024 nan 8.290 nan 0.000 0.461 110 I N 2.154 122.823 120.570 0.164 0.000 2.428 110 I HA 0.202 4.376 4.170 0.008 0.000 0.279 110 I C 0.395 176.616 176.117 0.173 0.000 1.040 110 I CA -0.509 60.913 61.300 0.204 0.000 1.171 110 I CB 0.385 38.574 38.000 0.316 0.000 1.312 110 I HN 0.502 nan 8.210 nan 0.000 0.470 111 D N 5.565 126.048 120.400 0.138 0.000 2.376 111 D HA 0.025 4.669 4.640 0.008 0.000 0.268 111 D C 0.940 177.317 176.300 0.129 0.000 1.252 111 D CA -0.394 53.675 54.000 0.114 0.000 1.041 111 D CB 1.096 41.948 40.800 0.086 0.000 1.109 111 D HN 0.442 nan 8.370 nan 0.000 0.552 112 K N -0.634 119.832 120.400 0.109 0.000 2.128 112 K HA -0.034 4.290 4.320 0.008 0.000 0.202 112 K C 1.362 178.000 176.600 0.064 0.000 1.050 112 K CA 0.053 56.415 56.287 0.124 0.000 0.966 112 K CB -0.050 32.524 32.500 0.123 0.000 0.759 112 K HN 0.131 nan 8.250 nan 0.000 0.454 113 N N 1.627 120.354 118.700 0.046 0.000 2.651 113 N HA -0.116 4.629 4.740 0.008 0.000 0.193 113 N C -0.067 175.471 175.510 0.046 0.000 1.149 113 N CA 1.015 54.078 53.050 0.022 0.000 0.933 113 N CB 0.221 38.726 38.487 0.029 0.000 0.974 113 N HN 0.435 nan 8.380 nan 0.000 0.448 114 E N -1.161 119.090 120.200 0.085 0.000 2.759 114 E HA 0.115 4.470 4.350 0.008 0.000 0.220 114 E C 0.792 177.474 176.600 0.136 0.000 0.974 114 E CA -0.126 56.358 56.400 0.139 0.000 1.148 114 E CB 0.526 30.334 29.700 0.180 0.000 1.059 114 E HN 0.014 nan 8.360 nan 0.000 0.493 115 L N 1.293 122.584 121.223 0.115 0.000 2.354 115 L HA 0.077 4.422 4.340 0.008 0.000 0.212 115 L C 1.777 178.732 176.870 0.142 0.000 1.091 115 L CA 1.246 56.172 54.840 0.144 0.000 0.828 115 L CB 0.229 42.428 42.059 0.233 0.000 0.973 115 L HN -0.067 nan 8.230 nan 0.000 0.461 116 K N -1.751 118.600 120.400 -0.082 0.000 2.487 116 K HA 0.020 4.345 4.320 0.008 0.000 0.192 116 K C 1.033 177.597 176.600 -0.060 0.000 1.027 116 K CA 0.453 56.577 56.287 -0.272 0.000 1.054 116 K CB 0.048 32.083 32.500 -0.774 0.000 0.824 116 K HN 0.337 nan 8.250 nan 0.000 0.510 117 Q N 0.308 120.098 119.800 -0.016 0.000 2.462 117 Q HA 0.202 4.547 4.340 0.008 0.000 0.224 117 Q C 2.155 178.045 176.000 -0.182 0.000 0.911 117 Q CA 0.988 56.817 55.803 0.043 0.000 0.925 117 Q CB 0.021 28.899 28.738 0.234 0.000 1.063 117 Q HN 0.350 nan 8.270 nan 0.000 0.572 118 A N 1.456 123.920 122.820 -0.594 0.000 1.897 118 A HA 0.017 4.342 4.320 0.008 0.000 0.215 118 A C 1.693 179.293 177.584 0.026 0.000 1.181 118 A CA 0.753 52.311 52.037 -0.797 0.000 0.620 118 A CB -0.410 18.234 19.000 -0.593 0.000 0.821 118 A HN 0.256 nan 8.150 nan 0.000 0.443 119 L N -0.090 121.135 121.223 0.003 0.000 2.968 119 L HA 0.217 4.562 4.340 0.008 0.000 0.235 119 L C 1.340 178.311 176.870 0.169 0.000 1.323 119 L CA 0.379 55.242 54.840 0.038 0.000 1.159 119 L CB 0.075 41.971 42.059 -0.273 0.000 1.523 119 L HN 0.416 nan 8.230 nan 0.000 0.468 120 S N -1.080 114.719 115.700 0.166 0.000 2.692 120 S HA 0.107 4.582 4.470 0.008 0.000 0.269 120 S C 1.737 176.413 174.600 0.126 0.000 1.080 120 S CA 0.560 58.855 58.200 0.158 0.000 1.058 120 S CB 0.385 63.640 63.200 0.092 0.000 0.982 120 S HN 0.440 nan 8.310 nan 0.000 0.534 121 G N 0.042 108.899 108.800 0.095 0.000 2.511 121 G HA2 0.079 4.044 3.960 0.008 0.000 0.217 121 G HA3 0.079 4.044 3.960 0.008 0.000 0.217 121 G C 0.733 175.562 174.900 -0.118 0.000 1.133 121 G CA 0.351 45.456 45.100 0.008 0.000 0.792 121 G HN 0.525 nan 8.290 nan 0.000 0.539 122 F N 0.447 120.462 119.950 0.109 0.000 2.765 122 F HA 0.352 4.884 4.527 0.008 0.000 0.302 122 F C 1.661 177.534 175.800 0.122 0.000 1.111 122 F CA 0.525 58.610 58.000 0.142 0.000 1.359 122 F CB 0.762 39.878 39.000 0.193 0.000 1.097 122 F HN 0.198 nan 8.300 nan 0.000 0.577 123 G N 0.263 109.198 108.800 0.226 0.000 2.580 123 G HA2 -0.222 3.743 3.960 0.008 0.000 0.204 123 G HA3 -0.222 3.743 3.960 0.008 0.000 0.204 123 G C -0.945 173.857 174.900 -0.162 0.000 1.107 123 G CA -0.821 44.283 45.100 0.007 0.000 0.881 123 G HN 0.210 nan 8.290 nan 0.000 0.497 124 Y N -1.310 118.986 120.300 -0.006 0.000 2.391 124 Y HA 0.719 5.273 4.550 0.007 0.000 0.341 124 Y C 0.796 176.655 175.900 -0.068 0.000 0.965 124 Y CA -1.489 56.572 58.100 -0.066 0.000 1.067 124 Y CB 2.039 40.442 38.460 -0.095 0.000 1.199 124 Y HN 0.094 nan 8.280 nan 0.000 0.450 125 R N 2.453 122.966 120.500 0.021 0.000 2.586 125 R HA 0.374 4.719 4.340 0.008 0.000 0.306 125 R C -1.102 175.168 176.300 -0.050 0.000 1.079 125 R CA -0.239 55.855 56.100 -0.010 0.000 1.083 125 R CB -0.965 29.314 30.300 -0.036 0.000 1.306 125 R HN 0.729 nan 8.270 nan 0.000 0.567 126 L N 1.437 122.606 121.223 -0.089 0.000 2.559 126 L HA 0.028 4.373 4.340 0.008 0.000 0.282 126 L C 0.828 177.693 176.870 -0.010 0.000 1.232 126 L CA 0.150 54.812 54.840 -0.298 0.000 0.885 126 L CB 0.224 41.883 42.059 -0.668 0.000 1.131 126 L HN 0.277 nan 8.230 nan 0.000 0.498 127 S N 0.929 116.642 115.700 0.023 0.000 2.617 127 S HA 0.044 4.519 4.470 0.008 0.000 0.259 127 S C 0.673 175.438 174.600 0.275 0.000 1.301 127 S CA -0.788 57.496 58.200 0.140 0.000 0.984 127 S CB 1.146 64.420 63.200 0.122 0.000 0.954 127 S HN 0.645 nan 8.310 nan 0.000 0.572 128 D N -0.363 120.143 120.400 0.177 0.000 2.149 128 D HA -0.063 4.581 4.640 0.008 0.000 0.201 128 D C 1.573 177.984 176.300 0.186 0.000 0.972 128 D CA 0.795 54.895 54.000 0.167 0.000 0.835 128 D CB 0.005 40.852 40.800 0.077 0.000 0.966 128 D HN 0.436 nan 8.370 nan 0.000 0.476 129 Q N -0.331 119.560 119.800 0.152 0.000 2.444 129 Q HA -0.040 4.304 4.340 0.008 0.000 0.206 129 Q C 1.485 177.561 176.000 0.128 0.000 0.948 129 Q CA 0.006 55.877 55.803 0.113 0.000 0.946 129 Q CB -0.133 28.649 28.738 0.073 0.000 1.027 129 Q HN 0.314 nan 8.270 nan 0.000 0.513 130 F N -0.377 119.597 119.950 0.040 0.000 2.187 130 F HA -0.098 4.435 4.527 0.010 0.000 0.295 130 F C 1.823 177.597 175.800 -0.043 0.000 1.091 130 F CA 1.399 59.390 58.000 -0.015 0.000 1.308 130 F CB -0.021 38.958 39.000 -0.035 0.000 1.030 130 F HN 0.179 nan 8.300 nan 0.000 0.487 131 H N -0.559 118.673 119.070 0.271 0.000 2.423 131 H HA -0.143 4.418 4.556 0.008 0.000 0.297 131 H C 2.021 177.379 175.328 0.050 0.000 1.075 131 H CA 1.866 58.027 56.048 0.187 0.000 1.342 131 H CB -0.301 29.551 29.762 0.149 0.000 1.395 131 H HN 0.221 nan 8.280 nan 0.000 0.530 132 D N 0.307 120.777 120.400 0.116 0.000 2.144 132 D HA -0.122 4.522 4.640 0.008 0.000 0.199 132 D C 1.969 178.251 176.300 -0.031 0.000 0.984 132 D CA 0.911 54.937 54.000 0.044 0.000 0.834 132 D CB 0.062 40.881 40.800 0.031 0.000 0.955 132 D HN 0.413 nan 8.370 nan 0.000 0.465 133 I N 0.137 120.638 120.570 -0.116 0.000 2.315 133 I HA -0.209 3.966 4.170 0.008 0.000 0.248 133 I C 2.027 178.027 176.117 -0.195 0.000 1.117 133 I CA 0.467 61.648 61.300 -0.199 0.000 1.404 133 I CB -0.072 37.724 38.000 -0.341 0.000 1.071 133 I HN -0.034 nan 8.210 nan 0.000 0.419 134 L N 0.349 121.459 121.223 -0.189 0.000 2.629 134 L HA 0.192 4.536 4.340 0.008 0.000 0.230 134 L C 1.322 178.203 176.870 0.019 0.000 1.151 134 L CA 0.822 55.608 54.840 -0.091 0.000 0.924 134 L CB 0.074 42.065 42.059 -0.113 0.000 1.137 134 L HN 0.129 nan 8.230 nan 0.000 0.457 135 I N -1.909 118.669 120.570 0.014 0.000 4.624 135 I HA 0.146 4.320 4.170 0.008 0.000 0.327 135 I C 1.904 178.029 176.117 0.014 0.000 1.295 135 I CA 0.200 61.528 61.300 0.046 0.000 1.267 135 I CB -0.117 37.926 38.000 0.072 0.000 1.249 135 I HN 0.197 nan 8.210 nan 0.000 0.440 136 R N 1.435 121.923 120.500 -0.020 0.000 2.339 136 R HA -0.044 4.300 4.340 0.008 0.000 0.199 136 R C 1.788 178.044 176.300 -0.075 0.000 1.018 136 R CA 1.035 57.111 56.100 -0.041 0.000 1.036 136 R CB 0.333 30.603 30.300 -0.050 0.000 0.899 136 R HN 0.204 nan 8.270 nan 0.000 0.473 137 K N -1.344 119.002 120.400 -0.090 0.000 2.448 137 K HA 0.126 4.451 4.320 0.008 0.000 0.220 137 K C 0.455 176.923 176.600 -0.219 0.000 1.259 137 K CA -0.073 56.098 56.287 -0.193 0.000 0.810 137 K CB 0.113 32.446 32.500 -0.278 0.000 1.540 137 K HN 0.023 nan 8.250 nan 0.000 0.434 138 F N 2.395 122.288 119.950 -0.095 0.000 2.716 138 F HA 0.014 4.548 4.527 0.011 0.000 0.301 138 F C 0.197 175.947 175.800 -0.084 0.000 1.210 138 F CA -0.019 57.920 58.000 -0.103 0.000 1.422 138 F CB 0.036 38.955 39.000 -0.135 0.000 1.073 138 F HN 0.103 nan 8.300 nan 0.000 0.525 139 D N 0.551 120.983 120.400 0.054 0.000 2.225 139 D HA 0.212 4.857 4.640 0.008 0.000 0.248 139 D C 0.035 176.331 176.300 -0.007 0.000 1.096 139 D CA -0.296 53.722 54.000 0.029 0.000 0.863 139 D CB 0.730 41.543 40.800 0.021 0.000 1.156 139 D HN 0.097 nan 8.370 nan 0.000 0.450 140 R N 3.086 123.579 120.500 -0.013 0.000 2.989 140 R HA 0.245 4.590 4.340 0.008 0.000 0.340 140 R C 0.421 176.708 176.300 -0.022 0.000 1.205 140 R CA -0.177 55.905 56.100 -0.030 0.000 1.235 140 R CB 0.741 31.011 30.300 -0.050 0.000 1.394 140 R HN 0.419 nan 8.270 nan 0.000 0.598 141 Q N -1.554 118.242 119.800 -0.007 0.000 2.286 141 Q HA 0.159 4.503 4.340 0.008 0.000 0.243 141 Q C 0.935 176.939 176.000 0.007 0.000 0.752 141 Q CA 0.894 56.700 55.803 0.005 0.000 0.950 141 Q CB 1.755 30.502 28.738 0.015 0.000 1.253 141 Q HN 0.541 nan 8.270 nan 0.000 0.492 142 G N 1.358 110.160 108.800 0.003 0.000 2.279 142 G HA2 -0.218 3.747 3.960 0.008 0.000 0.223 142 G HA3 -0.218 3.747 3.960 0.008 0.000 0.223 142 G C 0.888 175.791 174.900 0.005 0.000 1.015 142 G CA 0.273 45.373 45.100 0.000 0.000 0.621 142 G HN 0.107 nan 8.290 nan 0.000 0.506 143 R N 0.962 121.470 120.500 0.013 0.000 2.359 143 R HA 0.420 4.765 4.340 0.008 0.000 0.231 143 R C 1.513 177.826 176.300 0.022 0.000 0.913 143 R CA 0.840 56.950 56.100 0.017 0.000 1.075 143 R CB 0.037 30.349 30.300 0.020 0.000 1.087 143 R HN 1.569 nan 8.270 nan 0.000 0.515 144 G N 1.682 110.496 108.800 0.023 0.000 2.288 144 G HA2 -0.208 3.756 3.960 0.008 0.000 0.205 144 G HA3 -0.208 3.756 3.960 0.008 0.000 0.205 144 G C -0.652 174.276 174.900 0.046 0.000 1.071 144 G CA -0.517 44.600 45.100 0.029 0.000 0.788 144 G HN 0.314 nan 8.290 nan 0.000 0.491 145 Q N -0.663 119.168 119.800 0.051 0.000 2.315 145 Q HA 0.690 5.034 4.340 0.008 0.000 0.273 145 Q C 0.188 176.237 176.000 0.081 0.000 1.053 145 Q CA -0.853 54.995 55.803 0.075 0.000 0.817 145 Q CB 2.234 31.021 28.738 0.081 0.000 1.326 145 Q HN 0.349 nan 8.270 nan 0.000 0.423 146 I N 1.667 122.304 120.570 0.112 0.000 2.813 146 I HA 0.316 4.490 4.170 0.008 0.000 0.287 146 I C -0.165 176.032 176.117 0.133 0.000 1.196 146 I CA 0.301 61.678 61.300 0.128 0.000 1.421 146 I CB 0.616 38.706 38.000 0.150 0.000 1.365 146 I HN 0.852 nan 8.210 nan 0.000 0.591 147 A N 5.511 128.377 122.820 0.077 0.000 2.344 147 A HA 0.359 4.684 4.320 0.008 0.000 0.307 147 A C 0.117 177.659 177.584 -0.070 0.000 1.151 147 A CA -0.564 51.468 52.037 -0.007 0.000 0.842 147 A CB 0.560 19.523 19.000 -0.061 0.000 1.350 147 A HN 0.755 nan 8.150 nan 0.000 0.459 148 F N 0.635 120.339 119.950 -0.410 0.000 2.206 148 F HA -0.087 4.445 4.527 0.008 0.000 0.298 148 F C 1.807 177.386 175.800 -0.369 0.000 1.090 148 F CA 2.459 60.131 58.000 -0.547 0.000 1.323 148 F CB -0.032 38.472 39.000 -0.827 0.000 1.028 148 F HN 0.668 nan 8.300 nan 0.000 0.492 149 D N -1.271 118.800 120.400 -0.547 0.000 2.264 149 D HA -0.152 4.493 4.640 0.008 0.000 0.208 149 D C 0.765 176.708 176.300 -0.595 0.000 0.966 149 D CA 1.106 54.455 54.000 -1.085 0.000 0.864 149 D CB -0.697 39.189 40.800 -1.524 0.000 0.933 149 D HN 0.299 nan 8.370 nan 0.000 0.499 150 D N -1.310 118.876 120.400 -0.357 0.000 2.424 150 D HA 0.098 4.743 4.640 0.008 0.000 0.220 150 D C 0.277 176.440 176.300 -0.228 0.000 1.150 150 D CA -0.227 53.654 54.000 -0.198 0.000 0.831 150 D CB -0.009 40.752 40.800 -0.065 0.000 0.981 150 D HN 0.189 nan 8.370 nan 0.000 0.500 151 F N 0.383 119.980 119.950 -0.588 0.000 2.514 151 F HA 0.257 4.789 4.527 0.008 0.000 0.281 151 F C 1.886 177.062 175.800 -1.040 0.000 1.060 151 F CA 0.200 57.760 58.000 -0.734 0.000 1.397 151 F CB 0.298 38.864 39.000 -0.723 0.000 1.129 151 F HN -0.193 nan 8.300 nan 0.000 0.620 152 I N -0.220 119.800 120.570 -0.916 0.000 2.830 152 I HA -0.173 4.002 4.170 0.008 0.000 0.263 152 I C 2.072 177.906 176.117 -0.471 0.000 1.230 152 I CA 0.974 61.724 61.300 -0.917 0.000 1.480 152 I CB -0.314 37.291 38.000 -0.658 0.000 1.095 152 I HN 0.278 nan 8.210 nan 0.000 0.455 153 Q N 0.767 120.308 119.800 -0.431 0.000 2.396 153 Q HA 0.035 4.380 4.340 0.008 0.000 0.220 153 Q C 2.217 177.824 176.000 -0.654 0.000 0.900 153 Q CA 0.723 56.340 55.803 -0.312 0.000 0.925 153 Q CB 0.251 28.927 28.738 -0.103 0.000 1.065 153 Q HN 0.491 nan 8.270 nan 0.000 0.535 154 G N -0.102 108.133 108.800 -0.942 0.000 2.484 154 G HA2 -0.184 3.781 3.960 0.008 0.000 0.218 154 G HA3 -0.184 3.781 3.960 0.008 0.000 0.218 154 G C 1.253 175.450 174.900 -1.172 0.000 1.130 154 G CA 0.850 45.004 45.100 -1.577 0.000 0.784 154 G HN 0.395 nan 8.290 nan 0.000 0.543 155 C N 0.255 119.031 119.300 -0.874 0.000 2.538 155 C HA 0.249 4.714 4.460 0.008 0.000 0.281 155 C C 2.660 177.438 174.990 -0.353 0.000 1.320 155 C CA -0.212 58.439 59.018 -0.612 0.000 1.714 155 C CB -0.654 26.754 27.740 -0.554 0.000 2.095 155 C HN 0.321 nan 8.230 nan 0.000 0.497 156 I N 1.704 122.109 120.570 -0.275 0.000 2.127 156 I HA -0.141 4.033 4.170 0.008 0.000 0.241 156 I C 2.437 178.502 176.117 -0.087 0.000 1.075 156 I CA 1.809 63.050 61.300 -0.099 0.000 1.334 156 I CB -1.420 36.568 38.000 -0.021 0.000 1.040 156 I HN 0.157 nan 8.210 nan 0.000 0.405 157 V N 0.697 120.533 119.914 -0.131 0.000 2.626 157 V HA -0.167 3.957 4.120 0.008 0.000 0.252 157 V C 2.353 178.465 176.094 0.029 0.000 1.067 157 V CA 0.843 63.150 62.300 0.012 0.000 1.081 157 V CB -0.452 31.504 31.823 0.223 0.000 0.686 157 V HN 0.400 nan 8.190 nan 0.000 0.468 158 L N 0.352 121.522 121.223 -0.088 0.000 2.552 158 L HA -0.039 4.306 4.340 0.008 0.000 0.227 158 L C 2.128 179.022 176.870 0.041 0.000 1.146 158 L CA 1.544 56.370 54.840 -0.024 0.000 0.858 158 L CB -0.267 41.692 42.059 -0.167 0.000 0.969 158 L HN 0.445 nan 8.230 nan 0.000 0.451 159 Q N -0.205 119.610 119.800 0.025 0.000 2.394 159 Q HA -0.061 4.283 4.340 0.008 0.000 0.218 159 Q C 1.956 177.991 176.000 0.059 0.000 0.907 159 Q CA 0.212 56.063 55.803 0.081 0.000 0.919 159 Q CB 0.451 29.229 28.738 0.067 0.000 1.051 159 Q HN 0.423 nan 8.270 nan 0.000 0.538 160 R N 0.425 120.947 120.500 0.037 0.000 2.073 160 R HA -0.089 4.255 4.340 0.008 0.000 0.229 160 R C 2.476 178.789 176.300 0.022 0.000 1.120 160 R CA 1.470 57.586 56.100 0.026 0.000 0.967 160 R CB -0.364 29.945 30.300 0.015 0.000 0.862 160 R HN 0.229 nan 8.270 nan 0.000 0.436 161 L N -1.003 120.239 121.223 0.031 0.000 2.156 161 L HA 0.044 4.389 4.340 0.008 0.000 0.208 161 L C 1.737 178.643 176.870 0.060 0.000 1.095 161 L CA 1.741 56.594 54.840 0.022 0.000 0.770 161 L CB -0.872 41.207 42.059 0.033 0.000 0.914 161 L HN -0.088 nan 8.230 nan 0.000 0.439 162 T N -0.723 113.886 114.554 0.091 0.000 2.857 162 T HA -0.075 4.279 4.350 0.008 0.000 0.266 162 T C 1.464 176.238 174.700 0.123 0.000 1.048 162 T CA 1.368 63.536 62.100 0.113 0.000 1.139 162 T CB -0.350 68.593 68.868 0.124 0.000 0.874 162 T HN 0.423 nan 8.240 nan 0.000 0.455 163 D N 0.920 121.372 120.400 0.086 0.000 2.347 163 D HA 0.032 4.677 4.640 0.008 0.000 0.215 163 D C 1.082 177.432 176.300 0.084 0.000 0.976 163 D CA 0.455 54.503 54.000 0.081 0.000 0.884 163 D CB 0.112 40.945 40.800 0.054 0.000 0.915 163 D HN 0.289 nan 8.370 nan 0.000 0.526 164 I N 0.218 120.815 120.570 0.044 0.000 3.806 164 I HA -0.002 4.173 4.170 0.008 0.000 0.321 164 I C 1.260 177.336 176.117 -0.069 0.000 1.315 164 I CA 0.220 61.487 61.300 -0.054 0.000 1.148 164 I CB -1.037 36.838 38.000 -0.208 0.000 1.028 164 I HN -0.092 nan 8.210 nan 0.000 0.415 165 F N 1.170 121.103 119.950 -0.028 0.000 2.500 165 F HA 0.070 4.601 4.527 0.007 0.000 0.285 165 F C 2.489 178.344 175.800 0.092 0.000 1.088 165 F CA 0.313 58.335 58.000 0.037 0.000 1.432 165 F CB 0.206 39.215 39.000 0.015 0.000 1.131 165 F HN -0.149 nan 8.300 nan 0.000 0.582 166 R N 0.977 121.664 120.500 0.311 0.000 2.134 166 R HA -0.226 4.118 4.340 0.008 0.000 0.248 166 R C 2.167 178.558 176.300 0.152 0.000 1.143 166 R CA 2.537 58.759 56.100 0.203 0.000 0.957 166 R CB -0.360 30.014 30.300 0.124 0.000 0.867 166 R HN 0.380 nan 8.270 nan 0.000 0.441 167 R N -2.505 118.090 120.500 0.158 0.000 2.189 167 R HA 0.019 4.363 4.340 0.008 0.000 0.203 167 R C 1.691 178.054 176.300 0.105 0.000 1.012 167 R CA 0.989 57.166 56.100 0.127 0.000 1.015 167 R CB -0.311 30.075 30.300 0.143 0.000 0.938 167 R HN 0.291 nan 8.270 nan 0.000 0.472 168 Y N 1.532 121.776 120.300 -0.094 0.000 2.561 168 Y HA -0.028 4.526 4.550 0.007 0.000 0.291 168 Y C 0.639 176.395 175.900 -0.241 0.000 1.141 168 Y CA 0.149 58.142 58.100 -0.178 0.000 1.303 168 Y CB 0.295 38.606 38.460 -0.250 0.000 1.015 168 Y HN 0.024 nan 8.280 nan 0.000 0.547 169 D N 0.113 120.471 120.400 -0.069 0.000 2.631 169 D HA 0.009 4.654 4.640 0.008 0.000 0.227 169 D C 1.245 177.557 176.300 0.020 0.000 1.146 169 D CA 0.225 54.204 54.000 -0.035 0.000 1.009 169 D CB 0.168 41.051 40.800 0.138 0.000 1.057 169 D HN 0.315 nan 8.370 nan 0.000 0.509 170 T N -0.118 114.426 114.554 -0.016 0.000 2.622 170 T HA -0.267 4.088 4.350 0.008 0.000 0.266 170 T C 1.004 175.710 174.700 0.010 0.000 1.047 170 T CA 1.535 63.626 62.100 -0.016 0.000 1.159 170 T CB -0.308 68.534 68.868 -0.043 0.000 0.863 170 T HN 0.364 nan 8.240 nan 0.000 0.422 171 D N 0.408 120.821 120.400 0.020 0.000 2.491 171 D HA 0.211 4.856 4.640 0.008 0.000 0.228 171 D C -0.277 176.053 176.300 0.051 0.000 1.183 171 D CA -0.514 53.502 54.000 0.027 0.000 0.827 171 D CB -0.201 40.611 40.800 0.021 0.000 0.989 171 D HN 0.198 nan 8.370 nan 0.000 0.494 172 Q N 1.064 120.908 119.800 0.074 0.000 2.440 172 Q HA -0.113 4.232 4.340 0.008 0.000 0.325 172 Q C -1.137 174.941 176.000 0.130 0.000 1.454 172 Q CA 1.163 57.026 55.803 0.100 0.000 0.828 172 Q CB -1.671 27.110 28.738 0.071 0.000 1.104 172 Q HN 0.859 nan 8.270 nan 0.000 0.358 173 D N -2.843 117.674 120.400 0.196 0.000 2.596 173 D HA 0.441 5.085 4.640 0.008 0.000 0.262 173 D C 0.644 177.179 176.300 0.392 0.000 1.210 173 D CA -0.079 54.072 54.000 0.250 0.000 0.873 173 D CB 0.304 41.243 40.800 0.231 0.000 1.408 173 D HN 0.078 nan 8.370 nan 0.000 0.441 174 G N -0.116 108.907 108.800 0.371 0.000 3.356 174 G HA2 0.283 4.248 3.960 0.008 0.000 0.239 174 G HA3 0.283 4.248 3.960 0.008 0.000 0.239 174 G C -1.006 174.107 174.900 0.355 0.000 1.252 174 G CA -0.380 44.913 45.100 0.322 0.000 1.611 174 G HN 0.276 nan 8.290 nan 0.000 0.580 175 W N 0.625 122.143 121.300 0.364 0.000 2.934 175 W HA 0.474 5.138 4.660 0.008 0.000 0.333 175 W C -0.379 176.146 176.519 0.010 0.000 1.035 175 W CA -1.098 56.365 57.345 0.198 0.000 1.256 175 W CB 1.171 30.696 29.460 0.107 0.000 1.306 175 W HN 0.039 nan 8.180 nan 0.000 0.430 176 I N 2.240 122.833 120.570 0.039 0.000 2.846 176 I HA 0.560 4.735 4.170 0.008 0.000 0.307 176 I C -0.539 175.618 176.117 0.067 0.000 1.053 176 I CA -1.191 60.059 61.300 -0.084 0.000 1.050 176 I CB 1.887 39.636 38.000 -0.418 0.000 1.239 176 I HN 0.464 nan 8.210 nan 0.000 0.439 177 Q N 4.544 124.391 119.800 0.079 0.000 2.214 177 Q HA 0.720 5.064 4.340 0.008 0.000 0.251 177 Q C -0.914 175.159 176.000 0.121 0.000 0.936 177 Q CA -0.675 55.188 55.803 0.101 0.000 0.894 177 Q CB 2.165 30.944 28.738 0.069 0.000 1.252 177 Q HN 0.699 nan 8.270 nan 0.000 0.448 178 V N -1.636 118.340 119.914 0.104 0.000 2.891 178 V HA 0.593 4.718 4.120 0.008 0.000 0.304 178 V C -0.037 176.109 176.094 0.087 0.000 1.171 178 V CA -0.602 61.763 62.300 0.108 0.000 0.943 178 V CB 1.109 32.988 31.823 0.093 0.000 1.037 178 V HN 1.026 nan 8.190 nan 0.000 0.427 179 S N 2.565 118.320 115.700 0.091 0.000 2.666 179 S HA 0.531 5.006 4.470 0.008 0.000 0.279 179 S C 0.739 175.415 174.600 0.128 0.000 1.149 179 S CA 0.230 58.491 58.200 0.102 0.000 1.020 179 S CB 0.873 64.129 63.200 0.093 0.000 1.127 179 S HN 1.172 nan 8.310 nan 0.000 0.537 180 Y N 0.654 120.979 120.300 0.042 0.000 2.138 180 Y HA 0.162 4.711 4.550 -0.002 0.000 0.286 180 Y C 2.388 178.340 175.900 0.088 0.000 1.115 180 Y CA 1.882 60.014 58.100 0.053 0.000 1.105 180 Y CB -0.570 37.914 38.460 0.039 0.000 1.004 180 Y HN 0.817 nan 8.280 nan 0.000 0.494 181 E N 0.177 120.313 120.200 -0.108 0.000 2.515 181 E HA -0.201 4.153 4.350 0.008 0.000 0.201 181 E C 1.342 177.862 176.600 -0.134 0.000 1.071 181 E CA 0.431 56.718 56.400 -0.189 0.000 0.880 181 E CB -0.008 29.699 29.700 0.012 0.000 0.828 181 E HN 0.644 nan 8.360 nan 0.000 0.540 182 Q N -1.099 118.655 119.800 -0.076 0.000 2.282 182 Q HA 0.000 4.345 4.340 0.008 0.000 0.206 182 Q C 1.192 177.167 176.000 -0.042 0.000 0.878 182 Q CA -0.234 55.547 55.803 -0.037 0.000 0.944 182 Q CB 0.302 29.063 28.738 0.039 0.000 1.100 182 Q HN 0.424 nan 8.270 nan 0.000 0.509 183 Y N 0.832 120.988 120.300 -0.241 0.000 2.220 183 Y HA -0.256 4.295 4.550 0.000 0.000 0.291 183 Y C 1.867 177.567 175.900 -0.333 0.000 1.129 183 Y CA 1.187 59.143 58.100 -0.241 0.000 1.161 183 Y CB 0.153 38.477 38.460 -0.225 0.000 0.997 183 Y HN 0.221 nan 8.280 nan 0.000 0.522 184 L N -0.465 120.449 121.223 -0.515 0.000 2.010 184 L HA -0.287 4.058 4.340 0.008 0.000 0.219 184 L C 2.466 178.822 176.870 -0.856 0.000 1.077 184 L CA 2.262 56.575 54.840 -0.879 0.000 0.773 184 L CB -2.014 39.698 42.059 -0.578 0.000 0.892 184 L HN 0.153 nan 8.230 nan 0.000 0.436 185 S N -1.299 114.117 115.700 -0.473 0.000 2.462 185 S HA -0.161 4.314 4.470 0.008 0.000 0.243 185 S C 1.656 176.070 174.600 -0.310 0.000 1.003 185 S CA 1.989 59.996 58.200 -0.323 0.000 0.970 185 S CB -0.246 62.845 63.200 -0.182 0.000 0.762 185 S HN 0.536 nan 8.310 nan 0.000 0.510 186 M N -0.888 118.486 119.600 -0.376 0.000 2.329 186 M HA 0.339 4.824 4.480 0.008 0.000 0.281 186 M C 1.586 177.683 176.300 -0.338 0.000 1.088 186 M CA 0.259 55.387 55.300 -0.286 0.000 1.108 186 M CB 0.365 32.841 32.600 -0.207 0.000 1.657 186 M HN 0.069 nan 8.290 nan 0.000 0.579 187 V N 0.420 119.988 119.914 -0.576 0.000 2.343 187 V HA -0.067 4.058 4.120 0.008 0.000 0.247 187 V C 0.627 176.609 176.094 -0.186 0.000 1.051 187 V CA 1.470 63.474 62.300 -0.494 0.000 1.036 187 V CB -0.884 30.495 31.823 -0.740 0.000 0.654 187 V HN 0.448 nan 8.190 nan 0.000 0.451 188 F N 0.000 119.832 119.950 -0.197 0.000 2.286 188 F HA 0.000 4.533 4.527 0.009 0.000 0.279 188 F CA 0.000 57.920 58.000 -0.134 0.000 1.383 188 F CB 0.000 38.926 39.000 -0.123 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574