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 2wdk_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 1.430 121.831 120.400 0.001 0.000 2.419 3 K HA 0.162 4.482 4.320 0.001 0.000 0.282 3 K C 0.475 177.092 176.600 0.027 0.000 1.056 3 K CA -0.295 55.993 56.287 0.002 0.000 1.035 3 K CB 0.551 33.045 32.500 -0.010 0.000 0.921 3 K HN 0.276 nan 8.250 nan 0.000 0.472 4 K N 2.056 122.487 120.400 0.052 0.000 2.559 4 K HA -0.035 4.285 4.320 0.001 0.000 0.279 4 K C -0.732 175.927 176.600 0.100 0.000 0.967 4 K CA 0.302 56.639 56.287 0.083 0.000 1.000 4 K CB 0.499 33.084 32.500 0.140 0.000 0.890 4 K HN 0.288 nan 8.250 nan 0.000 0.501 5 V N 5.143 125.083 119.914 0.043 0.000 2.876 5 V HA 0.558 4.678 4.120 0.001 0.000 0.312 5 V C -0.413 175.638 176.094 -0.071 0.000 1.085 5 V CA -0.954 61.352 62.300 0.009 0.000 0.945 5 V CB 1.634 33.456 31.823 -0.003 0.000 1.017 5 V HN 0.674 nan 8.190 nan 0.000 0.428 6 L N 2.263 123.402 121.223 -0.141 0.000 2.359 6 L HA 0.857 5.197 4.340 0.001 0.000 0.256 6 L C -0.534 176.225 176.870 -0.185 0.000 1.026 6 L CA -0.621 54.081 54.840 -0.229 0.000 0.828 6 L CB 2.989 44.757 42.059 -0.484 0.000 1.406 6 L HN 0.813 nan 8.230 nan 0.000 0.413 7 T N -1.635 112.820 114.554 -0.166 0.000 2.879 7 T HA 0.845 5.195 4.350 0.001 0.000 0.290 7 T C -0.447 174.182 174.700 -0.118 0.000 0.993 7 T CA -0.587 61.441 62.100 -0.119 0.000 0.975 7 T CB 2.004 70.828 68.868 -0.073 0.000 0.981 7 T HN 0.926 nan 8.240 nan 0.000 0.439 8 G N 0.984 109.719 108.800 -0.108 0.000 2.600 8 G HA2 0.596 4.556 3.960 0.001 0.000 0.293 8 G HA3 0.596 4.556 3.960 0.001 0.000 0.293 8 G C -1.631 173.228 174.900 -0.069 0.000 1.408 8 G CA -0.757 44.288 45.100 -0.091 0.000 0.782 8 G HN 0.881 nan 8.290 nan 0.000 0.482 9 V N 0.352 120.229 119.914 -0.062 0.000 2.472 9 V HA 0.464 4.584 4.120 0.001 0.000 0.290 9 V C 0.425 176.488 176.094 -0.052 0.000 1.037 9 V CA -0.754 61.520 62.300 -0.043 0.000 0.908 9 V CB 1.475 33.280 31.823 -0.030 0.000 0.985 9 V HN 0.599 nan 8.190 nan 0.000 0.454 10 V N 5.370 125.270 119.914 -0.024 0.000 2.479 10 V HA 0.090 4.210 4.120 0.001 0.000 0.281 10 V C 1.017 177.108 176.094 -0.006 0.000 1.031 10 V CA 0.337 62.628 62.300 -0.015 0.000 1.038 10 V CB 1.061 32.896 31.823 0.020 0.000 0.981 10 V HN 0.860 nan 8.190 nan 0.000 0.478 11 V N 1.146 121.045 119.914 -0.025 0.000 3.578 11 V HA 0.505 4.626 4.120 0.001 0.000 0.290 11 V C 0.482 176.635 176.094 0.099 0.000 1.376 11 V CA 0.559 62.874 62.300 0.026 0.000 1.083 11 V CB 0.422 32.162 31.823 -0.140 0.000 0.911 11 V HN 0.816 nan 8.190 nan 0.000 0.433 12 S N 1.303 117.042 115.700 0.065 0.000 2.586 12 S HA 0.337 4.807 4.470 0.001 0.000 0.296 12 S C -0.820 173.815 174.600 0.058 0.000 1.120 12 S CA 0.186 58.432 58.200 0.077 0.000 0.927 12 S CB 1.643 64.903 63.200 0.099 0.000 1.114 12 S HN 0.681 nan 8.310 nan 0.000 0.453 13 D N 3.039 123.473 120.400 0.056 0.000 2.503 13 D HA 0.116 4.756 4.640 0.001 0.000 0.218 13 D C 0.005 176.334 176.300 0.048 0.000 1.183 13 D CA -0.333 53.698 54.000 0.052 0.000 0.827 13 D CB 0.073 40.904 40.800 0.052 0.000 1.034 13 D HN 0.534 nan 8.370 nan 0.000 0.510 14 K N 0.778 121.208 120.400 0.049 0.000 3.319 14 K HA 0.203 4.524 4.320 0.001 0.000 0.296 14 K C 0.207 176.833 176.600 0.043 0.000 0.916 14 K CA 0.343 56.656 56.287 0.044 0.000 1.103 14 K CB -0.181 32.347 32.500 0.045 0.000 1.142 14 K HN 0.217 nan 8.250 nan 0.000 0.416 15 M N 0.558 120.185 119.600 0.045 0.000 2.433 15 M HA 0.147 4.627 4.480 0.001 0.000 0.290 15 M C -0.946 175.382 176.300 0.047 0.000 1.173 15 M CA -0.664 54.663 55.300 0.046 0.000 0.905 15 M CB 2.884 35.516 32.600 0.053 0.000 1.692 15 M HN 0.075 nan 8.290 nan 0.000 0.462 16 Q N 2.649 122.477 119.800 0.047 0.000 2.271 16 Q HA 0.125 4.466 4.340 0.001 0.000 0.273 16 Q C -0.347 175.690 176.000 0.062 0.000 1.051 16 Q CA 0.378 56.209 55.803 0.048 0.000 0.901 16 Q CB 0.254 29.019 28.738 0.045 0.000 1.174 16 Q HN 0.510 nan 8.270 nan 0.000 0.385 17 K N 0.364 120.794 120.400 0.051 0.000 3.020 17 K HA -0.198 4.122 4.320 0.001 0.000 0.266 17 K C -0.636 175.998 176.600 0.056 0.000 1.067 17 K CA 0.876 57.188 56.287 0.041 0.000 0.780 17 K CB -1.482 31.079 32.500 0.101 0.000 1.220 17 K HN 0.643 nan 8.250 nan 0.000 0.483 18 T N -0.757 113.832 114.554 0.059 0.000 2.843 18 T HA 0.651 5.001 4.350 0.001 0.000 0.302 18 T C -0.766 173.966 174.700 0.053 0.000 1.232 18 T CA -0.368 61.776 62.100 0.073 0.000 1.009 18 T CB 2.607 71.533 68.868 0.097 0.000 1.254 18 T HN 0.201 nan 8.240 nan 0.000 0.504 19 V N -1.389 118.555 119.914 0.049 0.000 3.087 19 V HA 0.821 4.942 4.120 0.001 0.000 0.306 19 V C -0.749 175.367 176.094 0.036 0.000 1.187 19 V CA -0.947 61.375 62.300 0.038 0.000 0.999 19 V CB 1.973 33.807 31.823 0.019 0.000 1.049 19 V HN 0.853 nan 8.190 nan 0.000 0.431 20 T N 2.627 117.198 114.554 0.027 0.000 2.910 20 T HA 0.523 4.873 4.350 0.001 0.000 0.323 20 T C -0.173 174.511 174.700 -0.027 0.000 1.091 20 T CA -0.220 61.888 62.100 0.012 0.000 0.960 20 T CB 0.602 69.479 68.868 0.015 0.000 1.024 20 T HN 0.711 nan 8.240 nan 0.000 0.509 21 V N 5.066 124.968 119.914 -0.021 0.000 2.406 21 V HA 0.306 4.426 4.120 0.001 0.000 0.272 21 V C 0.133 176.192 176.094 -0.058 0.000 1.043 21 V CA -0.900 61.366 62.300 -0.056 0.000 0.915 21 V CB 1.002 32.776 31.823 -0.081 0.000 0.988 21 V HN 0.588 nan 8.190 nan 0.000 0.466 22 L N 7.256 128.411 121.223 -0.114 0.000 2.312 22 L HA 0.620 4.961 4.340 0.001 0.000 0.281 22 L C -0.261 176.562 176.870 -0.077 0.000 1.070 22 L CA 0.165 54.928 54.840 -0.129 0.000 0.805 22 L CB 1.607 43.513 42.059 -0.256 0.000 1.174 22 L HN 0.439 nan 8.230 nan 0.000 0.434 23 V N 4.877 124.775 119.914 -0.027 0.000 2.483 23 V HA 0.424 4.544 4.120 0.001 0.000 0.297 23 V C 0.039 176.131 176.094 -0.004 0.000 1.027 23 V CA -0.907 61.372 62.300 -0.036 0.000 0.855 23 V CB 1.474 33.252 31.823 -0.074 0.000 0.995 23 V HN 0.749 nan 8.190 nan 0.000 0.424 24 E N 3.427 123.618 120.200 -0.016 0.000 2.374 24 E HA 0.503 4.853 4.350 0.001 0.000 0.260 24 E C -0.049 176.561 176.600 0.017 0.000 1.101 24 E CA -0.517 55.883 56.400 0.001 0.000 0.907 24 E CB 1.340 31.034 29.700 -0.009 0.000 1.014 24 E HN 0.579 nan 8.360 nan 0.000 0.427 25 R N 2.111 122.633 120.500 0.037 0.000 2.772 25 R HA 0.066 4.406 4.340 0.001 0.000 0.288 25 R C -1.153 175.197 176.300 0.082 0.000 1.365 25 R CA -0.381 55.768 56.100 0.081 0.000 1.023 25 R CB 0.617 30.995 30.300 0.130 0.000 1.261 25 R HN 0.609 nan 8.270 nan 0.000 0.422 26 Q N 3.630 123.458 119.800 0.047 0.000 2.212 26 Q HA 0.673 5.014 4.340 0.001 0.000 0.238 26 Q C -0.844 175.215 176.000 0.099 0.000 0.955 26 Q CA -0.666 55.112 55.803 -0.041 0.000 0.906 26 Q CB 1.435 30.150 28.738 -0.039 0.000 1.215 26 Q HN 0.476 nan 8.270 nan 0.000 0.478 27 F N -4.223 115.738 119.950 0.018 0.000 2.804 27 F HA 0.481 5.009 4.527 0.001 0.000 0.320 27 F C -3.344 172.475 175.800 0.031 0.000 1.135 27 F CA -2.501 55.508 58.000 0.016 0.000 0.947 27 F CB 0.054 39.056 39.000 0.003 0.000 1.260 27 F HN 0.349 nan 8.300 nan 0.000 0.447 28 P HA 0.128 nan 4.420 nan 0.000 0.276 28 P C -0.701 176.853 177.300 0.422 0.000 1.235 28 P CA 0.246 63.509 63.100 0.273 0.000 0.772 28 P CB 0.286 32.095 31.700 0.182 0.000 0.871 29 H N 7.084 126.286 119.070 0.220 0.000 2.929 29 H HA 0.030 4.587 4.556 0.001 0.000 0.317 29 H C -1.131 174.276 175.328 0.131 0.000 1.031 29 H CA -1.423 54.760 56.048 0.224 0.000 1.466 29 H CB 0.641 30.476 29.762 0.122 0.000 1.482 29 H HN 0.336 nan 8.280 nan 0.000 0.561 30 P HA -0.200 nan 4.420 nan 0.000 0.219 30 P C 1.095 178.458 177.300 0.105 0.000 1.144 30 P CA 0.962 64.038 63.100 -0.040 0.000 0.806 30 P CB 0.531 32.106 31.700 -0.208 0.000 0.771 31 L N -3.354 118.077 121.223 0.346 0.000 2.885 31 L HA 0.254 4.595 4.340 0.001 0.000 0.251 31 L C 1.334 178.398 176.870 0.322 0.000 1.071 31 L CA 0.466 55.422 54.840 0.194 0.000 0.956 31 L CB -0.282 41.754 42.059 -0.039 0.000 1.483 31 L HN -0.182 nan 8.230 nan 0.000 0.525 32 Y N 0.243 120.581 120.300 0.062 0.000 2.756 32 Y HA 0.479 5.029 4.550 0.001 0.000 0.300 32 Y C 1.655 177.522 175.900 -0.056 0.000 1.113 32 Y CA -0.540 57.473 58.100 -0.145 0.000 1.291 32 Y CB -0.046 38.161 38.460 -0.422 0.000 1.175 32 Y HN 0.305 nan 8.280 nan 0.000 0.534 33 G N 1.977 110.900 108.800 0.206 0.000 2.660 33 G HA2 -0.439 3.521 3.960 0.001 0.000 0.321 33 G HA3 -0.439 3.521 3.960 0.001 0.000 0.321 33 G C 0.049 175.035 174.900 0.144 0.000 1.246 33 G CA 0.533 45.721 45.100 0.147 0.000 1.000 33 G HN 0.533 nan 8.290 nan 0.000 0.550 34 K N -1.553 118.897 120.400 0.083 0.000 6.987 34 K HA -0.080 4.240 4.320 0.001 0.000 0.613 34 K C -0.068 176.566 176.600 0.057 0.000 2.559 34 K CA 0.679 56.998 56.287 0.054 0.000 1.952 34 K CB -0.389 32.130 32.500 0.031 0.000 1.920 34 K HN 1.162 nan 8.250 nan 0.000 0.278 35 V N 6.907 126.827 119.914 0.010 0.000 2.339 35 V HA 0.268 4.388 4.120 0.001 0.000 0.261 35 V C 0.504 176.533 176.094 -0.110 0.000 1.058 35 V CA -0.203 62.077 62.300 -0.033 0.000 0.897 35 V CB -0.175 31.636 31.823 -0.020 0.000 1.052 35 V HN 0.504 nan 8.190 nan 0.000 0.480 36 I N 1.906 122.332 120.570 -0.239 0.000 2.392 36 I HA 0.636 4.806 4.170 0.001 0.000 0.295 36 I C 0.028 175.869 176.117 -0.460 0.000 0.985 36 I CA -0.638 60.484 61.300 -0.296 0.000 1.221 36 I CB 1.236 39.087 38.000 -0.249 0.000 1.366 36 I HN 0.355 nan 8.210 nan 0.000 0.467 37 K N 4.599 124.844 120.400 -0.258 0.000 2.109 37 K HA 0.660 4.980 4.320 0.001 0.000 0.243 37 K C -0.627 175.879 176.600 -0.157 0.000 1.006 37 K CA -0.930 55.237 56.287 -0.199 0.000 0.917 37 K CB 1.330 33.773 32.500 -0.095 0.000 1.081 37 K HN 0.620 nan 8.250 nan 0.000 0.468 38 R N 0.066 120.526 120.500 -0.067 0.000 2.736 38 R HA 0.090 4.431 4.340 0.001 0.000 0.250 38 R C -1.624 174.702 176.300 0.043 0.000 1.098 38 R CA -0.201 55.904 56.100 0.009 0.000 0.978 38 R CB 1.243 31.584 30.300 0.068 0.000 1.263 38 R HN 0.839 nan 8.270 nan 0.000 0.460 39 S N 2.399 118.126 115.700 0.044 0.000 2.621 39 S HA 0.753 5.223 4.470 0.001 0.000 0.302 39 S C -0.861 173.765 174.600 0.044 0.000 1.093 39 S CA -0.853 57.371 58.200 0.040 0.000 1.017 39 S CB 2.234 65.447 63.200 0.021 0.000 1.077 39 S HN 0.584 nan 8.310 nan 0.000 0.517 40 K N 0.416 120.843 120.400 0.046 0.000 2.523 40 K HA 0.409 4.729 4.320 0.001 0.000 0.257 40 K C -1.725 174.891 176.600 0.026 0.000 0.932 40 K CA -0.604 55.691 56.287 0.013 0.000 0.812 40 K CB 1.592 34.105 32.500 0.021 0.000 1.326 40 K HN 0.741 nan 8.250 nan 0.000 0.433 41 K N 2.551 122.900 120.400 -0.085 0.000 2.138 41 K HA 0.376 4.696 4.320 0.001 0.000 0.263 41 K C -1.308 175.224 176.600 -0.114 0.000 0.965 41 K CA -0.741 55.517 56.287 -0.048 0.000 0.868 41 K CB 1.114 33.556 32.500 -0.096 0.000 1.083 41 K HN 0.332 nan 8.250 nan 0.000 0.443 42 Y N 0.923 121.150 120.300 -0.122 0.000 2.499 42 Y HA 0.354 4.904 4.550 0.000 0.000 0.347 42 Y C -0.298 175.579 175.900 -0.038 0.000 0.987 42 Y CA -1.014 57.025 58.100 -0.101 0.000 1.044 42 Y CB 1.420 39.715 38.460 -0.275 0.000 1.245 42 Y HN 0.262 nan 8.280 nan 0.000 0.461 43 L N 3.271 124.604 121.223 0.184 0.000 2.270 43 L HA 0.653 4.993 4.340 0.001 0.000 0.286 43 L C 0.156 177.135 176.870 0.183 0.000 1.059 43 L CA -0.659 54.265 54.840 0.140 0.000 0.839 43 L CB 0.409 42.533 42.059 0.107 0.000 1.221 43 L HN 0.750 nan 8.230 nan 0.000 0.431 44 A N 2.119 125.020 122.820 0.135 0.000 2.286 44 A HA 0.389 4.709 4.320 0.001 0.000 0.286 44 A C -0.710 176.956 177.584 0.135 0.000 1.097 44 A CA -0.372 51.746 52.037 0.136 0.000 0.821 44 A CB 0.450 19.471 19.000 0.034 0.000 1.076 44 A HN 0.723 nan 8.150 nan 0.000 0.490 45 H N 0.299 119.391 119.070 0.038 0.000 2.562 45 H HA 0.497 5.054 4.556 0.001 0.000 0.314 45 H C -1.374 173.965 175.328 0.018 0.000 1.079 45 H CA -0.302 55.764 56.048 0.029 0.000 1.349 45 H CB 1.031 30.809 29.762 0.027 0.000 1.432 45 H HN 0.480 nan 8.280 nan 0.000 0.479 46 D N 7.030 127.170 120.400 -0.434 0.000 2.400 46 D HA 0.167 4.807 4.640 0.001 0.000 0.272 46 D C -1.956 174.127 176.300 -0.363 0.000 1.220 46 D CA -2.182 51.641 54.000 -0.295 0.000 0.897 46 D CB 1.255 42.037 40.800 -0.030 0.000 1.134 46 D HN 0.410 nan 8.370 nan 0.000 0.507 47 P HA -0.120 nan 4.420 nan 0.000 0.217 47 P C 0.487 177.755 177.300 -0.054 0.000 1.150 47 P CA 1.002 63.968 63.100 -0.224 0.000 0.832 47 P CB 0.502 32.161 31.700 -0.068 0.000 0.787 48 E N -0.166 120.017 120.200 -0.028 0.000 2.476 48 E HA 0.011 4.362 4.350 0.001 0.000 0.191 48 E C 0.024 176.620 176.600 -0.006 0.000 1.064 48 E CA -0.268 56.130 56.400 -0.005 0.000 0.866 48 E CB -0.391 29.308 29.700 -0.002 0.000 0.952 48 E HN 0.136 nan 8.360 nan 0.000 0.492 49 E N 1.320 121.526 120.200 0.009 0.000 2.038 49 E HA -0.253 4.098 4.350 0.001 0.000 0.181 49 E C 0.511 177.111 176.600 0.001 0.000 1.383 49 E CA 0.998 57.415 56.400 0.027 0.000 0.677 49 E CB -0.847 28.862 29.700 0.015 0.000 1.051 49 E HN 0.595 nan 8.360 nan 0.000 0.317 50 K N -1.253 119.127 120.400 -0.033 0.000 2.360 50 K HA 0.039 4.360 4.320 0.001 0.000 0.196 50 K C 0.160 176.583 176.600 -0.295 0.000 1.049 50 K CA 0.021 56.187 56.287 -0.202 0.000 1.049 50 K CB 0.401 32.701 32.500 -0.333 0.000 0.881 50 K HN 0.009 nan 8.250 nan 0.000 0.542 51 Y N 3.833 124.119 120.300 -0.023 0.000 2.367 51 Y HA 0.224 4.775 4.550 0.001 0.000 0.342 51 Y C 0.430 176.323 175.900 -0.011 0.000 0.979 51 Y CA -1.210 56.880 58.100 -0.017 0.000 1.161 51 Y CB 0.916 39.365 38.460 -0.019 0.000 1.155 51 Y HN -0.034 nan 8.280 nan 0.000 0.503 52 K N 2.240 122.701 120.400 0.101 0.000 2.526 52 K HA 0.446 4.766 4.320 0.001 0.000 0.256 52 K C -0.529 176.112 176.600 0.069 0.000 1.035 52 K CA -0.942 55.385 56.287 0.067 0.000 1.011 52 K CB 0.688 33.206 32.500 0.031 0.000 1.343 52 K HN 0.561 nan 8.250 nan 0.000 0.510 53 L N 0.404 121.658 121.223 0.051 0.000 2.483 53 L HA 0.217 4.558 4.340 0.001 0.000 0.275 53 L C 0.988 177.884 176.870 0.043 0.000 1.220 53 L CA 2.237 57.106 54.840 0.049 0.000 0.833 53 L CB -0.436 41.651 42.059 0.047 0.000 1.102 53 L HN 0.986 nan 8.230 nan 0.000 0.490 54 G N 1.964 110.788 108.800 0.040 0.000 2.249 54 G HA2 -0.260 3.701 3.960 0.001 0.000 0.273 54 G HA3 -0.260 3.701 3.960 0.001 0.000 0.273 54 G C -0.236 174.683 174.900 0.032 0.000 1.036 54 G CA 0.428 45.547 45.100 0.033 0.000 0.824 54 G HN 0.743 nan 8.290 nan 0.000 0.504 55 D N -1.115 119.309 120.400 0.040 0.000 2.185 55 D HA 0.551 5.191 4.640 0.001 0.000 0.247 55 D C 0.119 176.438 176.300 0.031 0.000 1.027 55 D CA -0.368 53.663 54.000 0.052 0.000 0.861 55 D CB 1.994 42.856 40.800 0.104 0.000 1.202 55 D HN 0.050 nan 8.370 nan 0.000 0.453 56 V N 3.175 123.107 119.914 0.029 0.000 2.318 56 V HA 0.378 4.499 4.120 0.001 0.000 0.271 56 V C 0.330 176.430 176.094 0.009 0.000 1.030 56 V CA -0.374 61.929 62.300 0.007 0.000 0.844 56 V CB 0.613 32.439 31.823 0.004 0.000 1.015 56 V HN 0.449 nan 8.190 nan 0.000 0.460 57 V N 2.603 122.502 119.914 -0.024 0.000 3.184 57 V HA 0.778 4.898 4.120 0.001 0.000 0.308 57 V C -0.577 175.468 176.094 -0.081 0.000 1.243 57 V CA -0.873 61.397 62.300 -0.050 0.000 1.058 57 V CB 2.340 34.089 31.823 -0.124 0.000 1.183 57 V HN 0.687 nan 8.190 nan 0.000 0.471 58 E N 0.585 120.725 120.200 -0.100 0.000 2.317 58 E HA 0.686 5.037 4.350 0.001 0.000 0.270 58 E C -1.575 174.960 176.600 -0.108 0.000 0.885 58 E CA -0.802 55.540 56.400 -0.096 0.000 0.760 58 E CB 2.417 32.083 29.700 -0.055 0.000 1.227 58 E HN 0.680 nan 8.360 nan 0.000 0.434 59 I N 1.519 122.031 120.570 -0.097 0.000 2.730 59 I HA 0.517 4.688 4.170 0.001 0.000 0.298 59 I C -0.305 175.870 176.117 0.096 0.000 1.089 59 I CA -0.964 60.326 61.300 -0.017 0.000 1.041 59 I CB 1.403 39.370 38.000 -0.055 0.000 1.235 59 I HN 0.604 nan 8.210 nan 0.000 0.423 60 I N 2.480 123.150 120.570 0.167 0.000 2.441 60 I HA 0.348 4.518 4.170 0.001 0.000 0.295 60 I C 0.358 176.551 176.117 0.126 0.000 0.994 60 I CA -0.418 60.966 61.300 0.140 0.000 1.144 60 I CB 1.984 40.010 38.000 0.043 0.000 1.314 60 I HN 0.820 nan 8.210 nan 0.000 0.445 61 E N 5.725 125.940 120.200 0.026 0.000 2.406 61 E HA 0.066 4.417 4.350 0.001 0.000 0.247 61 E C -0.902 175.483 176.600 -0.359 0.000 1.160 61 E CA 0.092 56.217 56.400 -0.458 0.000 0.950 61 E CB 0.447 30.044 29.700 -0.172 0.000 0.993 61 E HN 0.649 nan 8.360 nan 0.000 0.472 62 S N 3.688 119.117 115.700 -0.452 0.000 2.745 62 S HA 0.334 4.804 4.470 0.001 0.000 0.292 62 S C -0.177 174.293 174.600 -0.217 0.000 1.133 62 S CA -0.910 57.151 58.200 -0.231 0.000 0.998 62 S CB 1.328 64.450 63.200 -0.131 0.000 1.087 62 S HN 0.554 nan 8.310 nan 0.000 0.551 63 R N 1.558 121.977 120.500 -0.135 0.000 2.442 63 R HA 0.169 4.509 4.340 0.001 0.000 0.291 63 R C -2.701 173.532 176.300 -0.112 0.000 1.069 63 R CA -1.213 54.821 56.100 -0.111 0.000 1.022 63 R CB -0.408 29.845 30.300 -0.079 0.000 0.976 63 R HN 0.277 nan 8.270 nan 0.000 0.443 64 P HA -0.137 nan 4.420 nan 0.000 0.264 64 P C 0.037 177.285 177.300 -0.086 0.000 1.156 64 P CA 0.709 63.759 63.100 -0.083 0.000 0.756 64 P CB 0.303 31.966 31.700 -0.062 0.000 0.764 65 I N 0.103 120.624 120.570 -0.082 0.000 4.471 65 I HA 0.076 4.246 4.170 0.001 0.000 0.326 65 I C 0.426 176.501 176.117 -0.069 0.000 1.300 65 I CA 0.347 61.580 61.300 -0.111 0.000 1.237 65 I CB 0.482 38.380 38.000 -0.171 0.000 1.195 65 I HN 0.499 nan 8.210 nan 0.000 0.427 66 S N -0.199 115.480 115.700 -0.036 0.000 2.707 66 S HA 0.192 4.663 4.470 0.001 0.000 0.270 66 S C -0.770 173.829 174.600 -0.002 0.000 1.031 66 S CA -1.008 57.183 58.200 -0.015 0.000 0.866 66 S CB 1.571 64.769 63.200 -0.002 0.000 1.114 66 S HN 0.093 nan 8.310 nan 0.000 0.465 67 K N 0.180 120.581 120.400 0.002 0.000 2.339 67 K HA 0.147 4.467 4.320 0.001 0.000 0.260 67 K C 0.568 177.180 176.600 0.019 0.000 0.989 67 K CA 0.340 56.631 56.287 0.007 0.000 0.888 67 K CB 0.031 32.534 32.500 0.005 0.000 0.983 67 K HN 0.873 nan 8.250 nan 0.000 0.515 68 R N 1.029 121.543 120.500 0.022 0.000 3.211 68 R HA -0.224 4.116 4.340 0.001 0.000 0.240 68 R C -1.257 175.080 176.300 0.062 0.000 0.915 68 R CA 1.912 58.032 56.100 0.033 0.000 0.621 68 R CB -1.379 28.935 30.300 0.022 0.000 1.008 68 R HN 0.587 nan 8.270 nan 0.000 0.471 69 K N 0.564 121.010 120.400 0.076 0.000 2.633 69 K HA 0.197 4.518 4.320 0.001 0.000 0.320 69 K C -0.971 175.677 176.600 0.081 0.000 1.312 69 K CA -0.622 55.730 56.287 0.108 0.000 1.081 69 K CB 0.450 32.997 32.500 0.079 0.000 1.406 69 K HN 0.152 nan 8.250 nan 0.000 0.519 70 R N 2.319 122.897 120.500 0.131 0.000 2.690 70 R HA 0.371 4.712 4.340 0.001 0.000 0.419 70 R C -1.417 174.645 176.300 -0.398 0.000 1.090 70 R CA -0.011 56.028 56.100 -0.102 0.000 1.064 70 R CB 0.359 30.547 30.300 -0.187 0.000 1.391 70 R HN 0.251 nan 8.270 nan 0.000 0.586 71 F N -0.789 119.194 119.950 0.055 0.000 2.601 71 F HA 0.548 5.075 4.527 0.001 0.000 0.309 71 F C 0.001 175.819 175.800 0.030 0.000 1.089 71 F CA -0.926 57.090 58.000 0.026 0.000 0.940 71 F CB 1.899 40.905 39.000 0.010 0.000 1.273 71 F HN -0.300 nan 8.300 nan 0.000 0.450 72 R N 1.209 121.812 120.500 0.173 0.000 2.534 72 R HA 0.575 4.916 4.340 0.001 0.000 0.301 72 R C -1.423 174.884 176.300 0.011 0.000 0.961 72 R CA -1.102 55.063 56.100 0.108 0.000 0.871 72 R CB 2.126 32.488 30.300 0.102 0.000 1.170 72 R HN 0.373 nan 8.270 nan 0.000 0.446 73 V N 5.320 125.169 119.914 -0.107 0.000 2.450 73 V HA -0.127 3.994 4.120 0.001 0.000 0.264 73 V C 1.859 177.809 176.094 -0.241 0.000 0.996 73 V CA 0.438 62.552 62.300 -0.310 0.000 1.138 73 V CB -0.405 30.978 31.823 -0.734 0.000 1.051 73 V HN 0.709 nan 8.190 nan 0.000 0.470 74 L N 5.891 127.040 121.223 -0.124 0.000 1.932 74 L HA -0.003 4.338 4.340 0.001 0.000 0.217 74 L C 1.266 178.129 176.870 -0.011 0.000 1.077 74 L CA 2.070 56.885 54.840 -0.042 0.000 0.765 74 L CB -0.173 41.875 42.059 -0.019 0.000 0.888 74 L HN 0.861 nan 8.230 nan 0.000 0.433 75 R N -1.959 118.534 120.500 -0.011 0.000 2.692 75 R HA 0.433 4.773 4.340 0.001 0.000 0.269 75 R C -1.042 175.330 176.300 0.119 0.000 1.030 75 R CA -0.950 55.216 56.100 0.109 0.000 0.882 75 R CB 1.204 31.557 30.300 0.088 0.000 1.250 75 R HN 0.003 nan 8.270 nan 0.000 0.465 76 L N 0.632 122.008 121.223 0.255 0.000 2.490 76 L HA 0.400 4.741 4.340 0.001 0.000 0.245 76 L C -0.051 176.872 176.870 0.088 0.000 1.185 76 L CA 0.177 55.136 54.840 0.198 0.000 0.813 76 L CB 1.556 43.755 42.059 0.234 0.000 1.233 76 L HN 0.697 nan 8.230 nan 0.000 0.489 77 V N -0.978 118.974 119.914 0.064 0.000 4.478 77 V HA 0.259 4.379 4.120 0.001 0.000 0.161 77 V C -0.739 175.372 176.094 0.029 0.000 1.207 77 V CA 0.345 62.666 62.300 0.034 0.000 1.271 77 V CB 0.388 32.222 31.823 0.018 0.000 1.593 77 V HN 0.869 nan 8.190 nan 0.000 0.573 78 E N 0.143 120.359 120.200 0.027 0.000 2.256 78 E HA 0.587 4.937 4.350 0.001 0.000 0.268 78 E C -1.064 175.551 176.600 0.025 0.000 0.877 78 E CA -0.359 56.053 56.400 0.020 0.000 0.757 78 E CB 2.148 31.856 29.700 0.013 0.000 1.183 78 E HN 0.134 nan 8.360 nan 0.000 0.418 79 S N 2.653 118.365 115.700 0.020 0.000 2.423 79 S HA 0.630 5.100 4.470 0.001 0.000 0.317 79 S C -0.120 174.489 174.600 0.015 0.000 1.065 79 S CA 0.320 58.533 58.200 0.021 0.000 1.111 79 S CB 0.079 63.286 63.200 0.012 0.000 0.968 79 S HN 0.995 nan 8.310 nan 0.000 0.474 80 G N 5.035 113.846 108.800 0.018 0.000 2.237 80 G HA2 0.042 4.002 3.960 0.001 0.000 0.234 80 G HA3 0.042 4.002 3.960 0.001 0.000 0.234 80 G C -0.428 174.480 174.900 0.014 0.000 1.842 80 G CA -0.830 44.279 45.100 0.015 0.000 1.208 80 G HN 0.599 nan 8.290 nan 0.000 0.644 81 R N 1.983 122.493 120.500 0.017 0.000 2.579 81 R HA 0.118 4.458 4.340 0.001 0.000 0.386 81 R C 1.708 178.021 176.300 0.021 0.000 1.065 81 R CA -0.678 55.431 56.100 0.016 0.000 1.143 81 R CB 0.066 30.374 30.300 0.013 0.000 1.357 81 R HN 0.433 nan 8.270 nan 0.000 0.644 82 M N 1.090 120.704 119.600 0.023 0.000 2.255 82 M HA -0.209 4.271 4.480 0.001 0.000 0.259 82 M C 1.674 177.992 176.300 0.030 0.000 1.071 82 M CA 1.719 57.036 55.300 0.029 0.000 1.074 82 M CB -0.960 31.655 32.600 0.024 0.000 1.384 82 M HN 0.258 nan 8.290 nan 0.000 0.415 83 D N 0.949 121.362 120.400 0.022 0.000 2.103 83 D HA -0.212 4.428 4.640 0.001 0.000 0.190 83 D C 2.131 178.447 176.300 0.027 0.000 0.997 83 D CA 1.443 55.454 54.000 0.019 0.000 0.833 83 D CB -0.969 39.839 40.800 0.013 0.000 0.961 83 D HN 0.400 nan 8.370 nan 0.000 0.447 84 L N 0.595 121.834 121.223 0.026 0.000 1.990 84 L HA -0.201 4.139 4.340 0.001 0.000 0.213 84 L C 3.048 179.954 176.870 0.060 0.000 1.072 84 L CA 1.210 56.069 54.840 0.032 0.000 0.755 84 L CB -0.766 41.304 42.059 0.019 0.000 0.889 84 L HN -0.031 nan 8.230 nan 0.000 0.432 85 V N -0.412 119.542 119.914 0.066 0.000 2.380 85 V HA -0.264 3.856 4.120 0.001 0.000 0.251 85 V C 2.619 178.785 176.094 0.120 0.000 1.063 85 V CA 1.682 64.050 62.300 0.114 0.000 1.055 85 V CB -0.574 31.304 31.823 0.091 0.000 0.657 85 V HN 0.441 nan 8.190 nan 0.000 0.455 86 E N 0.137 120.376 120.200 0.065 0.000 2.085 86 E HA -0.199 4.151 4.350 0.001 0.000 0.194 86 E C 2.292 178.908 176.600 0.028 0.000 0.994 86 E CA 1.023 57.444 56.400 0.034 0.000 0.801 86 E CB -0.272 29.439 29.700 0.018 0.000 0.743 86 E HN 0.501 nan 8.360 nan 0.000 0.453 87 K N 0.543 120.970 120.400 0.045 0.000 2.009 87 K HA -0.190 4.130 4.320 0.001 0.000 0.210 87 K C 2.169 178.803 176.600 0.056 0.000 1.049 87 K CA 1.187 57.495 56.287 0.037 0.000 0.929 87 K CB -1.242 31.285 32.500 0.044 0.000 0.714 87 K HN 0.241 nan 8.250 nan 0.000 0.440 88 Y N 1.768 122.053 120.300 -0.026 0.000 2.165 88 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 88 Y C 2.065 177.945 175.900 -0.034 0.000 1.155 88 Y CA 1.362 59.447 58.100 -0.024 0.000 1.164 88 Y CB -0.477 37.983 38.460 -0.002 0.000 0.978 88 Y HN -0.046 nan 8.280 nan 0.000 0.513 89 L N -0.714 120.412 121.223 -0.162 0.000 1.988 89 L HA -0.227 4.114 4.340 0.001 0.000 0.207 89 L C 2.385 179.132 176.870 -0.205 0.000 1.071 89 L CA 0.926 55.620 54.840 -0.244 0.000 0.744 89 L CB -0.697 41.312 42.059 -0.083 0.000 0.893 89 L HN 0.172 nan 8.230 nan 0.000 0.433 90 I N 0.060 120.556 120.570 -0.124 0.000 2.335 90 I HA -0.283 3.887 4.170 0.001 0.000 0.251 90 I C 2.647 178.658 176.117 -0.176 0.000 1.129 90 I CA 1.518 62.749 61.300 -0.115 0.000 1.402 90 I CB -1.230 36.728 38.000 -0.071 0.000 1.069 90 I HN 0.289 nan 8.210 nan 0.000 0.424 91 R N 0.166 120.537 120.500 -0.216 0.000 2.081 91 R HA -0.155 4.185 4.340 0.001 0.000 0.235 91 R C 2.450 178.404 176.300 -0.576 0.000 1.131 91 R CA 1.283 57.196 56.100 -0.311 0.000 0.960 91 R CB -0.330 29.831 30.300 -0.231 0.000 0.856 91 R HN 0.310 nan 8.270 nan 0.000 0.436 92 R N 1.186 121.363 120.500 -0.538 0.000 2.080 92 R HA -0.204 4.137 4.340 0.001 0.000 0.236 92 R C 2.114 178.259 176.300 -0.259 0.000 1.137 92 R CA 1.978 57.780 56.100 -0.496 0.000 0.943 92 R CB -0.132 30.022 30.300 -0.243 0.000 0.846 92 R HN 0.310 nan 8.270 nan 0.000 0.431 93 Q N 0.156 119.856 119.800 -0.167 0.000 2.112 93 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 93 Q C 1.874 177.829 176.000 -0.074 0.000 0.987 93 Q CA 1.999 57.757 55.803 -0.075 0.000 0.858 93 Q CB -0.312 28.383 28.738 -0.071 0.000 0.905 93 Q HN 0.413 nan 8.270 nan 0.000 0.420 94 N N -0.157 118.444 118.700 -0.164 0.000 2.192 94 N HA -0.185 4.555 4.740 0.001 0.000 0.188 94 N C 1.279 176.760 175.510 -0.048 0.000 1.013 94 N CA 1.163 54.136 53.050 -0.129 0.000 0.863 94 N CB -0.309 38.066 38.487 -0.187 0.000 0.990 94 N HN 0.310 nan 8.380 nan 0.000 0.430 95 Y N 1.095 121.375 120.300 -0.034 0.000 2.069 95 Y HA -0.259 4.291 4.550 0.000 0.000 0.278 95 Y C 2.435 178.322 175.900 -0.021 0.000 1.175 95 Y CA 1.411 59.495 58.100 -0.027 0.000 1.134 95 Y CB -1.038 37.402 38.460 -0.033 0.000 0.965 95 Y HN 0.091 nan 8.280 nan 0.000 0.498 96 E N 0.489 120.784 120.200 0.158 0.000 2.181 96 E HA -0.307 4.043 4.350 0.001 0.000 0.225 96 E C 2.228 178.861 176.600 0.055 0.000 1.073 96 E CA 2.791 59.238 56.400 0.078 0.000 0.916 96 E CB -0.559 29.166 29.700 0.043 0.000 0.793 96 E HN 0.454 nan 8.360 nan 0.000 0.472 97 S N -0.942 114.784 115.700 0.043 0.000 2.501 97 S HA 0.062 4.533 4.470 0.001 0.000 0.220 97 S C 2.019 176.642 174.600 0.037 0.000 0.997 97 S CA 0.421 58.638 58.200 0.029 0.000 0.919 97 S CB -0.231 62.978 63.200 0.014 0.000 0.778 97 S HN 0.314 nan 8.310 nan 0.000 0.523 98 L N 2.466 123.726 121.223 0.061 0.000 2.450 98 L HA -0.064 4.277 4.340 0.001 0.000 0.224 98 L C 2.724 179.630 176.870 0.060 0.000 1.149 98 L CA 1.046 55.928 54.840 0.070 0.000 0.816 98 L CB -0.713 41.419 42.059 0.122 0.000 0.932 98 L HN 0.600 nan 8.230 nan 0.000 0.449 99 S N -0.522 115.207 115.700 0.049 0.000 2.289 99 S HA 0.064 4.535 4.470 0.001 0.000 0.193 99 S C 0.981 175.593 174.600 0.020 0.000 1.002 99 S CA 0.155 58.373 58.200 0.029 0.000 0.951 99 S CB 0.174 63.385 63.200 0.019 0.000 0.920 99 S HN 0.083 nan 8.310 nan 0.000 0.502 100 K N 1.979 122.389 120.400 0.017 0.000 3.253 100 K HA 0.664 4.984 4.320 0.001 0.000 0.174 100 K C 0.056 176.663 176.600 0.012 0.000 1.071 100 K CA 0.225 56.519 56.287 0.012 0.000 0.836 100 K CB 0.742 33.247 32.500 0.008 0.000 0.922 100 K HN 0.661 nan 8.250 nan 0.000 0.565 101 R N 0.000 120.508 120.500 0.014 0.000 2.786 101 R HA 0.000 4.340 4.340 0.001 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535