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 1g7l_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVXXXXSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.925 176.000 -0.125 0.000 1.003 1 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 1 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 2 V N 2.346 122.083 119.914 -0.294 0.000 2.470 2 V HA 0.249 4.374 4.120 0.007 0.000 0.276 2 V C -0.038 175.891 176.094 -0.276 0.000 1.040 2 V CA 0.705 62.752 62.300 -0.422 0.000 1.008 2 V CB 1.261 32.343 31.823 -1.235 0.000 0.990 2 V HN 0.295 nan 8.190 nan 0.000 0.477 3 Q N 4.682 124.446 119.800 -0.060 0.000 2.389 3 Q HA 0.739 5.084 4.340 0.007 0.000 0.277 3 Q C -1.521 174.507 176.000 0.047 0.000 1.082 3 Q CA -0.704 55.099 55.803 -0.001 0.000 0.810 3 Q CB 2.968 31.704 28.738 -0.004 0.000 1.374 3 Q HN 0.575 nan 8.270 nan 0.000 0.422 4 L N 1.673 122.924 121.223 0.048 0.000 2.431 4 L HA 0.559 4.904 4.340 0.007 0.000 0.266 4 L C -1.116 175.774 176.870 0.033 0.000 0.978 4 L CA -0.724 54.131 54.840 0.024 0.000 0.822 4 L CB 2.256 44.316 42.059 0.003 0.000 1.310 4 L HN 0.606 nan 8.230 nan 0.000 0.409 5 Q N 1.700 121.507 119.800 0.013 0.000 2.274 5 Q HA 0.389 4.734 4.340 0.007 0.000 0.268 5 Q C -1.343 174.687 176.000 0.050 0.000 1.015 5 Q CA -0.805 55.023 55.803 0.041 0.000 0.775 5 Q CB 3.253 32.010 28.738 0.032 0.000 1.256 5 Q HN 0.475 nan 8.270 nan 0.000 0.442 6 E N 0.809 121.063 120.200 0.090 0.000 2.343 6 E HA 0.458 4.812 4.350 0.007 0.000 0.269 6 E C -0.854 175.812 176.600 0.109 0.000 1.047 6 E CA -0.117 56.369 56.400 0.144 0.000 0.874 6 E CB 1.286 31.106 29.700 0.200 0.000 1.033 6 E HN 0.258 nan 8.360 nan 0.000 0.409 7 S N 0.567 116.339 115.700 0.119 0.000 2.614 7 S HA 0.780 5.255 4.470 0.007 0.000 0.288 7 S C -0.526 174.110 174.600 0.060 0.000 1.137 7 S CA -0.725 57.521 58.200 0.076 0.000 0.992 7 S CB 1.648 64.891 63.200 0.073 0.000 1.026 7 S HN 0.597 nan 8.310 nan 0.000 0.486 8 G N 1.998 110.810 108.800 0.021 0.000 2.725 8 G HA2 0.627 4.591 3.960 0.007 0.000 0.288 8 G HA3 0.627 4.591 3.960 0.007 0.000 0.288 8 G C -2.408 172.469 174.900 -0.037 0.000 1.399 8 G CA -1.264 43.820 45.100 -0.027 0.000 0.859 8 G HN 0.471 nan 8.290 nan 0.000 0.479 9 P HA 0.100 nan 4.420 nan 0.000 0.220 9 P C 1.574 178.845 177.300 -0.048 0.000 1.148 9 P CA 1.909 64.975 63.100 -0.058 0.000 0.803 9 P CB 0.268 31.919 31.700 -0.082 0.000 0.782 10 G N -1.504 107.262 108.800 -0.056 0.000 3.206 10 G HA2 -0.203 3.761 3.960 0.007 0.000 0.217 10 G HA3 -0.203 3.761 3.960 0.007 0.000 0.217 10 G C 0.167 175.044 174.900 -0.039 0.000 1.350 10 G CA 0.038 45.116 45.100 -0.037 0.000 0.836 10 G HN 0.662 nan 8.290 nan 0.000 0.548 11 L N -0.855 120.344 121.223 -0.040 0.000 2.409 11 L HA 1.166 5.510 4.340 0.007 0.000 0.262 11 L C 0.252 177.095 176.870 -0.044 0.000 0.992 11 L CA -0.146 54.673 54.840 -0.035 0.000 0.817 11 L CB 0.972 43.019 42.059 -0.019 0.000 1.350 11 L HN 2.237 nan 8.230 nan 0.000 0.411 18 L N 2.117 123.256 121.223 -0.140 0.000 2.452 18 L HA 0.836 5.180 4.340 0.007 0.000 0.267 18 L C 0.407 177.170 176.870 -0.179 0.000 1.188 18 L CA 1.395 56.129 54.840 -0.177 0.000 0.821 18 L CB 1.286 43.201 42.059 -0.239 0.000 1.102 18 L HN 1.205 nan 8.230 nan 0.000 0.470 19 S N 5.343 120.935 115.700 -0.180 0.000 2.680 19 S HA 0.629 5.103 4.470 0.007 0.000 0.262 19 S C -0.738 173.785 174.600 -0.129 0.000 1.138 19 S CA -0.557 57.554 58.200 -0.147 0.000 1.072 19 S CB 0.087 63.226 63.200 -0.101 0.000 1.097 19 S HN 0.509 nan 8.310 nan 0.000 0.468 20 I N 2.400 122.865 120.570 -0.174 0.000 2.474 20 I HA 0.539 4.714 4.170 0.007 0.000 0.294 20 I C -0.121 176.044 176.117 0.080 0.000 1.005 20 I CA -0.772 60.464 61.300 -0.106 0.000 1.113 20 I CB 2.347 40.199 38.000 -0.248 0.000 1.289 20 I HN 0.442 nan 8.210 nan 0.000 0.436 21 T N 3.989 118.667 114.554 0.207 0.000 2.823 21 T HA 0.256 4.611 4.350 0.007 0.000 0.279 21 T C -0.856 173.998 174.700 0.257 0.000 0.998 21 T CA -0.374 61.880 62.100 0.257 0.000 0.994 21 T CB 1.424 70.425 68.868 0.222 0.000 0.960 21 T HN 0.670 nan 8.240 nan 0.000 0.448 22 c N 4.298 122.995 118.600 0.162 0.000 2.293 22 c HA 0.628 5.203 4.570 0.007 0.000 0.323 22 c C 0.249 174.272 174.090 -0.112 0.000 1.240 22 c CA -0.354 55.978 56.329 0.007 0.000 1.497 22 c CB -1.166 41.204 42.510 -0.232 0.000 2.171 22 c HN 0.906 nan 8.230 nan 0.000 0.465 23 T N 6.114 120.625 114.554 -0.072 0.000 2.744 23 T HA 0.510 4.865 4.350 0.007 0.000 0.291 23 T C 0.170 174.806 174.700 -0.106 0.000 0.957 23 T CA -0.257 61.785 62.100 -0.097 0.000 1.002 23 T CB 0.952 69.789 68.868 -0.051 0.000 0.919 23 T HN 0.973 nan 8.240 nan 0.000 0.468 24 V N 1.122 120.934 119.914 -0.171 0.000 3.019 24 V HA 1.033 5.157 4.120 0.007 0.000 0.317 24 V C -0.338 175.595 176.094 -0.268 0.000 1.094 24 V CA -0.880 61.298 62.300 -0.204 0.000 1.000 24 V CB 1.961 33.587 31.823 -0.328 0.000 1.060 24 V HN 1.002 nan 8.190 nan 0.000 0.443 25 S N -0.235 115.316 115.700 -0.249 0.000 2.567 25 S HA 0.794 5.269 4.470 0.007 0.000 0.270 25 S C 0.422 174.941 174.600 -0.136 0.000 1.152 25 S CA 0.233 58.301 58.200 -0.220 0.000 0.835 25 S CB 0.985 64.115 63.200 -0.116 0.000 1.115 25 S HN 2.786 nan 8.310 nan 0.000 0.459 26 G N 0.120 108.854 108.800 -0.111 0.000 2.175 26 G HA2 -0.016 3.948 3.960 0.007 0.000 0.244 26 G HA3 -0.016 3.948 3.960 0.007 0.000 0.244 26 G C -0.165 174.786 174.900 0.085 0.000 0.982 26 G CA 0.655 45.745 45.100 -0.017 0.000 0.641 26 G HN 2.122 nan 8.290 nan 0.000 0.527 27 F N -1.165 118.682 119.950 -0.171 0.000 2.741 27 F HA 0.805 5.336 4.527 0.008 0.000 0.311 27 F C -0.528 175.240 175.800 -0.053 0.000 1.149 27 F CA -1.122 56.793 58.000 -0.142 0.000 0.930 27 F CB 0.975 39.751 39.000 -0.374 0.000 1.312 27 F HN 0.454 nan 8.300 nan 0.000 0.450 28 S N 1.356 117.107 115.700 0.085 0.000 2.480 28 S HA 0.489 4.963 4.470 0.007 0.000 0.286 28 S C 0.589 175.265 174.600 0.128 0.000 1.180 28 S CA -0.736 57.461 58.200 -0.006 0.000 1.075 28 S CB 0.808 64.053 63.200 0.075 0.000 0.996 28 S HN 0.802 nan 8.310 nan 0.000 0.487 29 L N 3.927 125.119 121.223 -0.051 0.000 2.362 29 L HA -0.031 4.314 4.340 0.007 0.000 0.219 29 L C 2.671 179.614 176.870 0.123 0.000 1.134 29 L CA 1.331 56.210 54.840 0.064 0.000 0.807 29 L CB -0.728 41.304 42.059 -0.045 0.000 0.927 29 L HN 0.893 nan 8.230 nan 0.000 0.447 30 T N -4.417 110.192 114.554 0.091 0.000 2.995 30 T HA -0.033 4.321 4.350 0.007 0.000 0.269 30 T C 1.656 176.397 174.700 0.068 0.000 1.091 30 T CA 0.914 63.057 62.100 0.073 0.000 1.128 30 T CB -0.129 68.766 68.868 0.044 0.000 0.891 30 T HN 0.357 nan 8.240 nan 0.000 0.492 31 G N -0.894 107.967 108.800 0.102 0.000 3.020 31 G HA2 0.427 4.391 3.960 0.007 0.000 0.217 31 G HA3 0.427 4.391 3.960 0.007 0.000 0.217 31 G C -0.355 174.325 174.900 -0.367 0.000 1.144 31 G CA -0.361 44.679 45.100 -0.100 0.000 0.760 31 G HN 0.517 nan 8.290 nan 0.000 0.548 32 Y N -1.135 119.229 120.300 0.107 0.000 2.581 32 Y HA 0.616 5.169 4.550 0.004 0.000 0.345 32 Y C 0.646 176.547 175.900 0.002 0.000 1.036 32 Y CA -1.093 57.026 58.100 0.031 0.000 1.042 32 Y CB 1.419 39.866 38.460 -0.022 0.000 1.289 32 Y HN 0.074 nan 8.280 nan 0.000 0.471 33 G N 0.228 109.045 108.800 0.029 0.000 2.477 33 G HA2 0.563 4.528 3.960 0.007 0.000 0.304 33 G HA3 0.563 4.528 3.960 0.007 0.000 0.304 33 G C -1.586 173.220 174.900 -0.156 0.000 1.175 33 G CA -0.628 44.387 45.100 -0.143 0.000 0.907 33 G HN 0.407 nan 8.290 nan 0.000 0.509 34 V N 1.474 121.255 119.914 -0.221 0.000 2.525 34 V HA 0.314 4.439 4.120 0.007 0.000 0.299 34 V C -0.318 175.537 176.094 -0.398 0.000 1.034 34 V CA -0.979 61.140 62.300 -0.302 0.000 0.863 34 V CB 1.440 33.096 31.823 -0.278 0.000 0.999 34 V HN 0.765 nan 8.190 nan 0.000 0.423 35 N N 2.899 121.324 118.700 -0.458 0.000 2.466 35 N HA 0.511 5.256 4.740 0.007 0.000 0.294 35 N C -1.483 173.695 175.510 -0.553 0.000 1.129 35 N CA -0.585 52.224 53.050 -0.402 0.000 0.931 35 N CB 2.055 40.402 38.487 -0.232 0.000 1.193 35 N HN 0.538 nan 8.380 nan 0.000 0.500 36 W N 1.070 122.169 121.300 -0.336 0.000 2.532 36 W HA 0.518 5.184 4.660 0.009 0.000 0.321 36 W C -0.700 175.676 176.519 -0.239 0.000 1.037 36 W CA -0.534 56.683 57.345 -0.213 0.000 1.220 36 W CB 1.373 30.738 29.460 -0.159 0.000 1.361 36 W HN -0.008 nan 8.180 nan 0.000 0.468 37 V N 4.266 124.292 119.914 0.187 0.000 2.789 37 V HA 0.614 4.738 4.120 0.007 0.000 0.311 37 V C -0.261 175.976 176.094 0.238 0.000 1.073 37 V CA -1.292 61.122 62.300 0.191 0.000 0.921 37 V CB 2.012 33.995 31.823 0.267 0.000 1.009 37 V HN 0.608 nan 8.190 nan 0.000 0.426 38 R N 2.748 123.288 120.500 0.066 0.000 2.912 38 R HA 0.861 5.206 4.340 0.007 0.000 0.262 38 R C -1.056 175.249 176.300 0.008 0.000 1.057 38 R CA -0.969 55.036 56.100 -0.159 0.000 0.981 38 R CB 2.206 32.048 30.300 -0.763 0.000 1.201 38 R HN 0.629 nan 8.270 nan 0.000 0.484 39 Q N 1.414 121.196 119.800 -0.029 0.000 2.483 39 Q HA 0.372 4.716 4.340 0.007 0.000 0.245 39 Q C -2.692 173.313 176.000 0.008 0.000 0.902 39 Q CA -2.015 53.823 55.803 0.058 0.000 0.767 39 Q CB 2.476 31.334 28.738 0.199 0.000 1.341 39 Q HN 0.452 nan 8.270 nan 0.000 0.453 40 P HA 0.111 nan 4.420 nan 0.000 0.269 40 P C -2.551 174.766 177.300 0.028 0.000 1.215 40 P CA -0.822 62.287 63.100 0.015 0.000 0.780 40 P CB 0.005 31.718 31.700 0.022 0.000 0.898 41 P HA -0.078 nan 4.420 nan 0.000 0.259 41 P C 1.003 178.320 177.300 0.028 0.000 1.163 41 P CA 1.763 64.881 63.100 0.030 0.000 0.760 41 P CB -0.225 31.492 31.700 0.029 0.000 0.762 42 G N 1.205 110.022 108.800 0.028 0.000 2.212 42 G HA2 -0.304 3.661 3.960 0.007 0.000 0.267 42 G HA3 -0.304 3.661 3.960 0.007 0.000 0.267 42 G C 0.468 175.382 174.900 0.024 0.000 1.002 42 G CA 0.780 45.894 45.100 0.024 0.000 0.729 42 G HN 0.468 nan 8.290 nan 0.000 0.517 43 K N -0.446 119.972 120.400 0.030 0.000 2.502 43 K HA 0.788 5.112 4.320 0.007 0.000 0.256 43 K C 1.177 177.798 176.600 0.035 0.000 1.053 43 K CA 0.176 56.482 56.287 0.031 0.000 1.002 43 K CB 0.177 32.696 32.500 0.032 0.000 1.384 43 K HN 0.349 nan 8.250 nan 0.000 0.537 44 G N -0.282 108.540 108.800 0.038 0.000 2.531 44 G HA2 0.510 4.474 3.960 0.007 0.000 0.313 44 G HA3 0.510 4.474 3.960 0.007 0.000 0.313 44 G C -0.822 174.117 174.900 0.065 0.000 1.238 44 G CA -0.757 44.368 45.100 0.042 0.000 0.994 44 G HN 0.308 nan 8.290 nan 0.000 0.493 45 L N 0.018 121.287 121.223 0.077 0.000 2.371 45 L HA 0.428 4.772 4.340 0.007 0.000 0.272 45 L C 0.325 177.278 176.870 0.138 0.000 1.124 45 L CA -0.221 54.694 54.840 0.126 0.000 0.816 45 L CB 1.221 43.368 42.059 0.146 0.000 1.129 45 L HN 0.549 nan 8.230 nan 0.000 0.448 46 E N 2.097 122.388 120.200 0.152 0.000 2.224 46 E HA 0.158 4.512 4.350 0.007 0.000 0.265 46 E C -1.603 175.134 176.600 0.230 0.000 0.878 46 E CA -0.821 55.678 56.400 0.164 0.000 0.759 46 E CB 1.383 31.143 29.700 0.100 0.000 1.164 46 E HN 0.475 nan 8.360 nan 0.000 0.414 47 W N 6.196 127.544 121.300 0.081 0.000 2.266 47 W HA 0.186 4.850 4.660 0.007 0.000 0.317 47 W C -0.204 176.377 176.519 0.104 0.000 1.310 47 W CA -0.041 57.355 57.345 0.084 0.000 1.207 47 W CB 0.595 30.094 29.460 0.065 0.000 1.199 47 W HN 0.685 nan 8.180 nan 0.000 0.544 48 L N 4.809 125.804 121.223 -0.379 0.000 2.362 48 L HA 0.500 4.845 4.340 0.007 0.000 0.204 48 L C 1.312 177.796 176.870 -0.643 0.000 1.060 48 L CA 0.716 55.379 54.840 -0.296 0.000 0.827 48 L CB -0.537 41.465 42.059 -0.095 0.000 1.027 48 L HN 0.635 nan 8.230 nan 0.000 0.474 49 G N -0.197 107.808 108.800 -1.325 0.000 2.317 49 G HA2 0.424 4.389 3.960 0.007 0.000 0.293 49 G HA3 0.424 4.389 3.960 0.007 0.000 0.293 49 G C -1.608 172.771 174.900 -0.868 0.000 1.287 49 G CA -0.267 44.019 45.100 -1.358 0.000 0.850 49 G HN -0.021 nan 8.290 nan 0.000 0.515 50 M N -1.212 118.113 119.600 -0.458 0.000 2.644 50 M HA 0.848 5.332 4.480 0.007 0.000 0.273 50 M C -1.965 174.209 176.300 -0.208 0.000 1.253 50 M CA -1.053 54.095 55.300 -0.253 0.000 0.852 50 M CB 2.554 35.033 32.600 -0.202 0.000 1.708 50 M HN 0.835 nan 8.290 nan 0.000 0.471 51 I N 1.900 122.369 120.570 -0.167 0.000 2.439 51 I HA 0.542 4.716 4.170 0.007 0.000 0.285 51 I C -1.482 174.598 176.117 -0.063 0.000 1.021 51 I CA -0.262 61.018 61.300 -0.034 0.000 1.091 51 I CB 1.239 39.270 38.000 0.052 0.000 1.242 51 I HN 0.860 nan 8.210 nan 0.000 0.439 52 W N 4.866 126.169 121.300 0.005 0.000 2.049 52 W HA 0.351 5.014 4.660 0.005 0.000 0.356 52 W C 1.733 178.256 176.519 0.008 0.000 1.323 52 W CA 0.506 57.850 57.345 -0.001 0.000 1.336 52 W CB 0.335 29.794 29.460 -0.002 0.000 1.176 52 W HN 0.636 nan 8.180 nan 0.000 0.623 53 G N 0.383 109.340 108.800 0.262 0.000 2.450 53 G HA2 -0.303 3.662 3.960 0.007 0.000 0.220 53 G HA3 -0.303 3.662 3.960 0.007 0.000 0.220 53 G C 0.886 175.868 174.900 0.136 0.000 1.130 53 G CA 1.300 46.494 45.100 0.156 0.000 0.760 53 G HN 0.611 nan 8.290 nan 0.000 0.557 54 D N -0.759 119.735 120.400 0.157 0.000 2.324 54 D HA 0.258 4.902 4.640 0.007 0.000 0.235 54 D C 1.697 178.060 176.300 0.105 0.000 1.095 54 D CA 0.594 54.653 54.000 0.098 0.000 0.871 54 D CB -0.475 40.353 40.800 0.048 0.000 0.906 54 D HN 0.461 nan 8.370 nan 0.000 0.522 55 G N -0.180 108.707 108.800 0.145 0.000 2.225 55 G HA2 -0.329 3.636 3.960 0.007 0.000 0.254 55 G HA3 -0.329 3.636 3.960 0.007 0.000 0.254 55 G C 0.138 175.133 174.900 0.158 0.000 0.988 55 G CA -0.025 45.155 45.100 0.133 0.000 0.625 55 G HN 0.515 nan 8.290 nan 0.000 0.527 56 N N 1.278 120.090 118.700 0.187 0.000 2.453 56 N HA 0.499 5.243 4.740 0.007 0.000 0.253 56 N C 0.416 176.118 175.510 0.321 0.000 1.252 56 N CA 1.188 54.354 53.050 0.194 0.000 0.917 56 N CB 0.685 39.212 38.487 0.065 0.000 1.117 56 N HN 0.535 nan 8.380 nan 0.000 0.442 57 T N -2.042 112.642 114.554 0.217 0.000 2.906 57 T HA 0.531 4.885 4.350 0.007 0.000 0.295 57 T C -1.402 173.314 174.700 0.028 0.000 1.061 57 T CA -1.030 61.111 62.100 0.069 0.000 1.000 57 T CB 2.044 70.863 68.868 -0.081 0.000 1.103 57 T HN 0.212 nan 8.240 nan 0.000 0.486 58 D N 0.225 120.531 120.400 -0.157 0.000 2.756 58 D HA 0.465 5.110 4.640 0.007 0.000 0.226 58 D C -1.436 174.715 176.300 -0.248 0.000 1.186 58 D CA -0.214 53.805 54.000 0.031 0.000 0.845 58 D CB 2.447 43.483 40.800 0.393 0.000 1.610 58 D HN 0.595 nan 8.370 nan 0.000 0.465 59 Y N -0.201 120.263 120.300 0.275 0.000 2.609 59 Y HA 0.203 4.758 4.550 0.008 0.000 0.342 59 Y C 0.667 176.761 175.900 0.324 0.000 1.058 59 Y CA -1.126 57.061 58.100 0.144 0.000 1.055 59 Y CB 1.114 39.615 38.460 0.068 0.000 1.292 59 Y HN 0.191 nan 8.280 nan 0.000 0.476 60 N N 0.855 119.795 118.700 0.401 0.000 2.411 60 N HA -0.068 4.676 4.740 0.007 0.000 0.261 60 N C 0.550 176.236 175.510 0.294 0.000 1.248 60 N CA 0.773 54.067 53.050 0.407 0.000 0.885 60 N CB 1.126 39.765 38.487 0.253 0.000 1.062 60 N HN 0.784 nan 8.380 nan 0.000 0.471 61 S N 3.754 119.610 115.700 0.260 0.000 2.359 61 S HA -0.195 4.279 4.470 0.007 0.000 0.223 61 S C 1.845 176.522 174.600 0.128 0.000 1.039 61 S CA 1.668 59.976 58.200 0.180 0.000 1.042 61 S CB -0.332 62.955 63.200 0.145 0.000 0.915 61 S HN 0.811 nan 8.310 nan 0.000 0.439 62 A N 0.544 123.436 122.820 0.120 0.000 1.969 62 A HA 0.112 4.436 4.320 0.007 0.000 0.218 62 A C 1.931 179.557 177.584 0.070 0.000 1.169 62 A CA 1.005 53.095 52.037 0.088 0.000 0.635 62 A CB -0.399 18.653 19.000 0.087 0.000 0.810 62 A HN 0.477 nan 8.150 nan 0.000 0.445 63 L N -1.434 119.836 121.223 0.077 0.000 2.616 63 L HA 0.093 4.437 4.340 0.007 0.000 0.229 63 L C 2.121 178.980 176.870 -0.020 0.000 1.110 63 L CA 0.342 55.203 54.840 0.035 0.000 0.884 63 L CB -0.098 41.987 42.059 0.045 0.000 1.115 63 L HN 0.401 nan 8.230 nan 0.000 0.481 64 K N 1.086 121.486 120.400 0.000 0.000 2.077 64 K HA -0.280 4.045 4.320 0.007 0.000 0.213 64 K C 2.218 178.681 176.600 -0.227 0.000 1.051 64 K CA 2.176 58.389 56.287 -0.123 0.000 0.929 64 K CB -0.076 32.429 32.500 0.010 0.000 0.715 64 K HN 0.368 nan 8.250 nan 0.000 0.451 65 S N -0.127 115.506 115.700 -0.110 0.000 2.474 65 S HA -0.071 4.403 4.470 0.007 0.000 0.235 65 S C 1.588 176.115 174.600 -0.121 0.000 0.997 65 S CA 0.618 58.756 58.200 -0.103 0.000 0.949 65 S CB -0.118 63.056 63.200 -0.043 0.000 0.766 65 S HN 0.347 nan 8.310 nan 0.000 0.517 66 R N -0.119 120.304 120.500 -0.129 0.000 2.397 66 R HA 0.444 4.789 4.340 0.007 0.000 0.241 66 R C -0.323 175.877 176.300 -0.168 0.000 0.914 66 R CA -0.006 56.019 56.100 -0.125 0.000 1.071 66 R CB 0.231 30.473 30.300 -0.096 0.000 1.116 66 R HN 0.386 nan 8.270 nan 0.000 0.524 67 L N -0.073 120.996 121.223 -0.257 0.000 2.342 67 L HA 0.434 4.779 4.340 0.007 0.000 0.271 67 L C -0.236 176.403 176.870 -0.385 0.000 1.008 67 L CA -0.713 53.961 54.840 -0.276 0.000 0.818 67 L CB 2.164 44.104 42.059 -0.199 0.000 1.296 67 L HN -0.189 nan 8.230 nan 0.000 0.427 68 S N 2.562 118.181 115.700 -0.135 0.000 2.736 68 S HA 0.646 5.120 4.470 0.007 0.000 0.285 68 S C -1.002 173.689 174.600 0.150 0.000 1.163 68 S CA -0.410 57.796 58.200 0.009 0.000 1.025 68 S CB 0.765 63.944 63.200 -0.035 0.000 1.030 68 S HN 0.433 nan 8.310 nan 0.000 0.486 69 I N 4.126 124.904 120.570 0.347 0.000 2.433 69 I HA 0.584 4.758 4.170 0.007 0.000 0.292 69 I C 0.099 176.358 176.117 0.237 0.000 1.001 69 I CA -0.262 61.182 61.300 0.240 0.000 1.119 69 I CB 2.097 40.220 38.000 0.204 0.000 1.289 69 I HN 0.727 nan 8.210 nan 0.000 0.438 70 S N 5.451 121.315 115.700 0.273 0.000 2.671 70 S HA 0.834 5.308 4.470 0.007 0.000 0.277 70 S C -1.082 173.729 174.600 0.352 0.000 1.165 70 S CA -0.898 57.468 58.200 0.278 0.000 0.822 70 S CB 2.677 66.026 63.200 0.249 0.000 1.150 70 S HN 0.714 nan 8.310 nan 0.000 0.479 71 K N -0.516 120.065 120.400 0.302 0.000 2.578 71 K HA 0.643 4.967 4.320 0.007 0.000 0.287 71 K C -2.323 174.418 176.600 0.235 0.000 1.010 71 K CA -0.777 55.633 56.287 0.206 0.000 0.889 71 K CB 1.612 34.148 32.500 0.060 0.000 1.514 71 K HN 0.479 nan 8.250 nan 0.000 0.424 72 D N 0.742 121.235 120.400 0.155 0.000 2.389 72 D HA 0.241 4.886 4.640 0.007 0.000 0.256 72 D C -0.273 176.049 176.300 0.036 0.000 1.239 72 D CA -0.408 53.679 54.000 0.143 0.000 0.925 72 D CB 0.915 41.857 40.800 0.236 0.000 1.145 72 D HN 0.594 nan 8.370 nan 0.000 0.542 73 N N 0.970 119.686 118.700 0.026 0.000 2.091 73 N HA -0.211 4.534 4.740 0.007 0.000 0.193 73 N C 1.778 177.272 175.510 -0.027 0.000 1.021 73 N CA 1.642 54.686 53.050 -0.010 0.000 0.862 73 N CB -0.113 38.378 38.487 0.008 0.000 1.018 73 N HN 0.541 nan 8.380 nan 0.000 0.429 74 S N 0.132 115.831 115.700 -0.002 0.000 2.447 74 S HA -0.015 4.459 4.470 0.007 0.000 0.233 74 S C 1.278 175.868 174.600 -0.017 0.000 1.006 74 S CA 0.790 58.985 58.200 -0.008 0.000 0.957 74 S CB -0.020 63.185 63.200 0.008 0.000 0.773 74 S HN 0.287 nan 8.310 nan 0.000 0.507 75 K N 0.904 121.298 120.400 -0.011 0.000 2.399 75 K HA 0.312 4.636 4.320 0.007 0.000 0.204 75 K C -0.187 176.371 176.600 -0.070 0.000 1.023 75 K CA 0.204 56.481 56.287 -0.017 0.000 1.127 75 K CB 0.437 32.959 32.500 0.036 0.000 0.856 75 K HN 0.267 nan 8.250 nan 0.000 0.514 76 S N 2.093 117.727 115.700 -0.110 0.000 3.550 76 S HA -0.194 4.280 4.470 0.007 0.000 0.372 76 S C -0.419 174.057 174.600 -0.206 0.000 0.966 76 S CA 0.883 58.969 58.200 -0.190 0.000 1.229 76 S CB -1.135 61.929 63.200 -0.227 0.000 0.917 76 S HN 0.460 nan 8.310 nan 0.000 0.496 77 Q N -0.603 119.064 119.800 -0.221 0.000 2.397 77 Q HA 0.720 5.064 4.340 0.007 0.000 0.275 77 Q C -0.799 174.855 176.000 -0.577 0.000 1.090 77 Q CA -0.818 54.752 55.803 -0.389 0.000 0.809 77 Q CB 2.477 30.980 28.738 -0.393 0.000 1.362 77 Q HN 0.233 nan 8.270 nan 0.000 0.431 78 V N 2.446 121.992 119.914 -0.613 0.000 2.735 78 V HA 0.596 4.721 4.120 0.007 0.000 0.310 78 V C -1.210 174.658 176.094 -0.376 0.000 1.061 78 V CA -0.665 61.399 62.300 -0.393 0.000 0.913 78 V CB 1.417 33.176 31.823 -0.107 0.000 1.005 78 V HN 0.578 nan 8.190 nan 0.000 0.428 79 F N 4.178 124.304 119.950 0.294 0.000 2.546 79 F HA 0.765 5.297 4.527 0.008 0.000 0.320 79 F C -0.432 175.353 175.800 -0.026 0.000 1.076 79 F CA -0.941 57.161 58.000 0.170 0.000 0.928 79 F CB 1.854 40.883 39.000 0.049 0.000 1.189 79 F HN 0.310 nan 8.300 nan 0.000 0.465 80 L N 3.280 124.351 121.223 -0.253 0.000 2.356 80 L HA 0.587 4.931 4.340 0.007 0.000 0.277 80 L C -1.270 175.385 176.870 -0.357 0.000 0.996 80 L CA -0.672 53.763 54.840 -0.674 0.000 0.822 80 L CB 1.387 42.418 42.059 -1.714 0.000 1.256 80 L HN 0.557 nan 8.230 nan 0.000 0.413 81 K N 6.321 126.583 120.400 -0.230 0.000 2.376 81 K HA 0.614 4.938 4.320 0.007 0.000 0.257 81 K C -1.278 175.215 176.600 -0.179 0.000 0.939 81 K CA -0.594 55.586 56.287 -0.178 0.000 0.809 81 K CB 2.361 34.792 32.500 -0.114 0.000 1.121 81 K HN 0.692 nan 8.250 nan 0.000 0.425 82 M N 3.598 123.087 119.600 -0.184 0.000 2.213 82 M HA 0.257 4.742 4.480 0.007 0.000 0.286 82 M C -1.607 174.601 176.300 -0.153 0.000 1.008 82 M CA -0.634 54.568 55.300 -0.164 0.000 0.937 82 M CB 1.434 33.937 32.600 -0.162 0.000 1.600 82 M HN 0.710 nan 8.290 nan 0.000 0.450 83 N N 1.394 120.012 118.700 -0.136 0.000 2.518 83 N HA 0.595 5.340 4.740 0.007 0.000 0.284 83 N C -0.914 174.513 175.510 -0.138 0.000 1.230 83 N CA -0.597 52.383 53.050 -0.118 0.000 0.941 83 N CB 1.291 39.725 38.487 -0.087 0.000 1.219 83 N HN 0.624 nan 8.380 nan 0.000 0.560 84 S N -1.285 114.355 115.700 -0.100 0.000 3.697 84 S HA -0.133 4.342 4.470 0.007 0.000 0.388 84 S C -0.358 173.975 174.600 -0.444 0.000 0.941 84 S CA -0.048 58.107 58.200 -0.075 0.000 1.247 84 S CB -1.925 61.284 63.200 0.015 0.000 0.904 84 S HN 0.487 nan 8.310 nan 0.000 0.518 85 L N 2.773 123.825 121.223 -0.284 0.000 2.426 85 L HA 0.427 4.771 4.340 0.007 0.000 0.271 85 L C 0.880 177.638 176.870 -0.187 0.000 1.169 85 L CA -0.031 54.614 54.840 -0.326 0.000 0.836 85 L CB 0.349 42.327 42.059 -0.136 0.000 1.112 85 L HN 0.447 nan 8.230 nan 0.000 0.465 86 H N -0.517 118.558 119.070 0.009 0.000 2.949 86 H HA 0.200 4.760 4.556 0.007 0.000 0.356 86 H C 0.822 176.163 175.328 0.022 0.000 1.212 86 H CA -0.492 55.563 56.048 0.013 0.000 1.136 86 H CB 1.030 30.801 29.762 0.014 0.000 1.869 86 H HN 0.651 nan 8.280 nan 0.000 0.556 87 T N -1.937 112.713 114.554 0.161 0.000 2.737 87 T HA -0.191 4.163 4.350 0.007 0.000 0.269 87 T C 0.856 175.612 174.700 0.094 0.000 1.040 87 T CA 1.832 63.989 62.100 0.095 0.000 1.142 87 T CB -0.243 68.666 68.868 0.068 0.000 0.861 87 T HN 0.388 nan 8.240 nan 0.000 0.456 88 D N 1.576 122.045 120.400 0.116 0.000 2.392 88 D HA 0.000 4.645 4.640 0.007 0.000 0.228 88 D C 1.176 177.530 176.300 0.090 0.000 1.003 88 D CA 0.521 54.579 54.000 0.096 0.000 0.917 88 D CB -0.259 40.604 40.800 0.105 0.000 0.890 88 D HN 0.517 nan 8.370 nan 0.000 0.532 89 D N -0.395 120.061 120.400 0.093 0.000 2.349 89 D HA -0.006 4.638 4.640 0.007 0.000 0.214 89 D C 0.145 176.559 176.300 0.190 0.000 1.063 89 D CA 0.263 54.337 54.000 0.123 0.000 0.847 89 D CB 0.234 41.073 40.800 0.064 0.000 0.933 89 D HN 0.014 nan 8.370 nan 0.000 0.513 90 T N 1.567 116.197 114.554 0.126 0.000 2.817 90 T HA 0.465 4.819 4.350 0.007 0.000 0.295 90 T C 0.279 175.056 174.700 0.128 0.000 0.958 90 T CA 0.027 62.203 62.100 0.128 0.000 1.157 90 T CB 0.989 69.903 68.868 0.077 0.000 0.898 90 T HN 0.169 nan 8.240 nan 0.000 0.536 91 A N 3.356 126.286 122.820 0.183 0.000 2.415 91 A HA 0.646 4.970 4.320 0.007 0.000 0.294 91 A C -0.962 176.688 177.584 0.111 0.000 1.019 91 A CA -1.063 51.015 52.037 0.068 0.000 0.603 91 A CB 0.907 19.844 19.000 -0.106 0.000 1.382 91 A HN 0.723 nan 8.150 nan 0.000 0.483 92 R N 0.215 120.697 120.500 -0.030 0.000 2.297 92 R HA 0.601 4.945 4.340 0.007 0.000 0.308 92 R C -1.757 174.423 176.300 -0.199 0.000 1.029 92 R CA -0.156 55.890 56.100 -0.090 0.000 0.929 92 R CB 0.396 30.557 30.300 -0.232 0.000 1.046 92 R HN 0.605 nan 8.270 nan 0.000 0.461 93 Y N 3.744 123.941 120.300 -0.172 0.000 2.341 93 Y HA 0.332 4.886 4.550 0.007 0.000 0.337 93 Y C -0.836 175.062 175.900 -0.002 0.000 1.014 93 Y CA -0.322 57.781 58.100 0.005 0.000 1.111 93 Y CB 1.320 39.825 38.460 0.076 0.000 1.194 93 Y HN 0.473 nan 8.280 nan 0.000 0.462 94 Y N 1.592 122.105 120.300 0.355 0.000 2.446 94 Y HA 0.576 5.131 4.550 0.008 0.000 0.345 94 Y C -0.079 175.851 175.900 0.051 0.000 0.984 94 Y CA -1.412 56.840 58.100 0.252 0.000 1.058 94 Y CB 1.505 40.160 38.460 0.325 0.000 1.220 94 Y HN 0.694 nan 8.280 nan 0.000 0.455 95 c N 0.724 119.272 118.600 -0.086 0.000 2.411 95 c HA 1.024 5.599 4.570 0.007 0.000 0.330 95 c C -0.228 173.577 174.090 -0.475 0.000 1.224 95 c CA -0.842 55.050 56.329 -0.727 0.000 1.770 95 c CB 0.299 42.072 42.510 -1.228 0.000 2.297 95 c HN 1.029 nan 8.230 nan 0.000 0.507 96 A N 2.967 125.395 122.820 -0.653 0.000 2.455 96 A HA 0.786 5.110 4.320 0.007 0.000 0.300 96 A C -0.567 176.678 177.584 -0.565 0.000 1.040 96 A CA -0.591 51.006 52.037 -0.733 0.000 0.697 96 A CB 1.038 19.118 19.000 -1.534 0.000 1.265 96 A HN 1.032 nan 8.150 nan 0.000 0.407 97 R N 1.319 121.561 120.500 -0.430 0.000 2.389 97 R HA 0.277 4.622 4.340 0.007 0.000 0.295 97 R C -0.311 175.789 176.300 -0.332 0.000 1.075 97 R CA 0.013 55.886 56.100 -0.378 0.000 1.005 97 R CB 0.559 30.524 30.300 -0.558 0.000 0.987 97 R HN 0.820 nan 8.270 nan 0.000 0.452 98 E N 4.264 124.303 120.200 -0.268 0.000 2.134 98 E HA 0.130 4.484 4.350 0.007 0.000 0.278 98 E C -1.058 175.481 176.600 -0.103 0.000 0.959 98 E CA -0.662 55.600 56.400 -0.230 0.000 0.783 98 E CB 0.932 30.438 29.700 -0.324 0.000 1.095 98 E HN 0.435 nan 8.360 nan 0.000 0.399 99 R N 4.482 124.949 120.500 -0.054 0.000 2.320 99 R HA 0.127 4.472 4.340 0.007 0.000 0.319 99 R C -0.970 175.309 176.300 -0.036 0.000 0.969 99 R CA -0.346 55.791 56.100 0.062 0.000 0.857 99 R CB 0.459 30.854 30.300 0.158 0.000 1.160 99 R HN 0.732 nan 8.270 nan 0.000 0.491 100 D N 4.504 124.823 120.400 -0.136 0.000 2.735 100 D HA -0.265 4.380 4.640 0.007 0.000 0.235 100 D C -1.107 175.209 176.300 0.026 0.000 1.175 100 D CA 1.658 55.598 54.000 -0.100 0.000 0.683 100 D CB -0.950 39.895 40.800 0.075 0.000 1.008 100 D HN 0.797 nan 8.370 nan 0.000 0.416 101 Y N -2.491 117.824 120.300 0.026 0.000 3.790 101 Y HA -0.357 4.196 4.550 0.005 0.000 0.226 101 Y C 0.842 176.733 175.900 -0.015 0.000 1.257 101 Y CA 1.140 59.242 58.100 0.003 0.000 1.765 101 Y CB -1.727 36.749 38.460 0.026 0.000 1.552 101 Y HN 0.546 nan 8.280 nan 0.000 0.650 102 R N -0.642 119.864 120.500 0.011 0.000 2.561 102 R HA 0.591 4.935 4.340 0.007 0.000 0.266 102 R C -1.254 175.020 176.300 -0.044 0.000 1.091 102 R CA -1.088 55.020 56.100 0.013 0.000 0.927 102 R CB 0.645 30.965 30.300 0.032 0.000 1.240 102 R HN 0.251 nan 8.270 nan 0.000 0.449 103 L N 3.779 124.985 121.223 -0.029 0.000 2.334 103 L HA 0.164 4.508 4.340 0.007 0.000 0.286 103 L C 0.778 177.648 176.870 0.000 0.000 1.108 103 L CA -0.353 54.401 54.840 -0.142 0.000 0.875 103 L CB 0.686 42.553 42.059 -0.320 0.000 1.246 103 L HN 0.752 nan 8.230 nan 0.000 0.439 104 D N 1.307 121.663 120.400 -0.073 0.000 2.305 104 D HA -0.099 4.546 4.640 0.007 0.000 0.206 104 D C -0.088 176.045 176.300 -0.278 0.000 0.974 104 D CA 0.724 54.647 54.000 -0.127 0.000 0.871 104 D CB 0.136 40.856 40.800 -0.133 0.000 0.947 104 D HN 0.245 nan 8.370 nan 0.000 0.516 105 Y N -1.251 119.009 120.300 -0.066 0.000 2.421 105 Y HA 0.434 4.987 4.550 0.004 0.000 0.339 105 Y C -1.045 174.857 175.900 0.004 0.000 0.996 105 Y CA -1.229 56.873 58.100 0.003 0.000 1.046 105 Y CB 1.468 39.843 38.460 -0.141 0.000 1.226 105 Y HN -0.237 nan 8.280 nan 0.000 0.445 106 W N 1.211 122.515 121.300 0.007 0.000 2.761 106 W HA 0.718 5.381 4.660 0.005 0.000 0.340 106 W C 0.376 176.917 176.519 0.036 0.000 1.072 106 W CA -1.229 56.097 57.345 -0.032 0.000 1.215 106 W CB 1.536 30.919 29.460 -0.129 0.000 1.420 106 W HN 0.687 nan 8.180 nan 0.000 0.519 107 G N -0.077 108.895 108.800 0.288 0.000 2.616 107 G HA2 0.421 4.385 3.960 0.007 0.000 0.268 107 G HA3 0.421 4.385 3.960 0.007 0.000 0.268 107 G C 0.605 175.716 174.900 0.350 0.000 1.213 107 G CA 0.196 45.439 45.100 0.238 0.000 0.926 107 G HN 0.634 nan 8.290 nan 0.000 0.523 108 Q N -1.245 118.706 119.800 0.252 0.000 2.378 108 Q HA 0.428 4.772 4.340 0.007 0.000 0.205 108 Q C 1.578 177.735 176.000 0.263 0.000 0.954 108 Q CA 1.628 57.581 55.803 0.250 0.000 0.901 108 Q CB -0.752 28.070 28.738 0.141 0.000 0.981 108 Q HN 2.690 nan 8.270 nan 0.000 0.483 109 G N -1.733 107.185 108.800 0.195 0.000 2.730 109 G HA2 0.143 4.107 3.960 0.007 0.000 0.686 109 G HA3 0.143 4.107 3.960 0.007 0.000 0.686 109 G C -0.091 174.780 174.900 -0.049 0.000 1.343 109 G CA 0.084 45.120 45.100 -0.108 0.000 0.826 109 G HN 1.145 nan 8.290 nan 0.000 0.582 110 T N -0.134 114.393 114.554 -0.044 0.000 2.991 110 T HA 0.721 5.075 4.350 0.007 0.000 0.303 110 T C 0.506 175.224 174.700 0.031 0.000 1.015 110 T CA 0.767 62.875 62.100 0.014 0.000 1.007 110 T CB 0.814 69.714 68.868 0.053 0.000 1.034 110 T HN 1.887 nan 8.240 nan 0.000 0.446 111 T N 3.545 118.110 114.554 0.018 0.000 2.851 111 T HA 0.617 4.971 4.350 0.007 0.000 0.298 111 T C -0.201 174.527 174.700 0.046 0.000 0.977 111 T CA -0.719 61.407 62.100 0.045 0.000 1.126 111 T CB 0.870 69.752 68.868 0.023 0.000 0.916 111 T HN 0.495 nan 8.240 nan 0.000 0.529 112 L N 2.794 124.072 121.223 0.090 0.000 2.386 112 L HA 0.675 5.019 4.340 0.007 0.000 0.271 112 L C -0.608 176.291 176.870 0.048 0.000 0.993 112 L CA -0.222 54.628 54.840 0.016 0.000 0.819 112 L CB 2.498 44.478 42.059 -0.132 0.000 1.294 112 L HN 0.899 nan 8.230 nan 0.000 0.414 113 T N 4.001 118.561 114.554 0.010 0.000 2.847 113 T HA 0.536 4.891 4.350 0.007 0.000 0.291 113 T C -0.082 174.621 174.700 0.005 0.000 0.998 113 T CA -0.404 61.709 62.100 0.021 0.000 0.967 113 T CB 1.349 70.228 68.868 0.018 0.000 0.954 113 T HN 0.353 nan 8.240 nan 0.000 0.441 114 V N 0.000 119.924 119.914 0.017 0.000 2.409 114 V HA 0.000 4.124 4.120 0.007 0.000 0.244 114 V CA 0.000 62.305 62.300 0.009 0.000 1.235 114 V CB 0.000 31.837 31.823 0.023 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556