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 2wri_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 0.000 177.296 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 1.629 122.022 120.400 -0.012 0.000 2.451 3 K HA 0.161 4.482 4.320 0.001 0.000 0.280 3 K C 0.482 177.091 176.600 0.015 0.000 1.020 3 K CA -0.302 55.974 56.287 -0.018 0.000 1.008 3 K CB 0.893 33.370 32.500 -0.038 0.000 0.917 3 K HN 0.267 nan 8.250 nan 0.000 0.478 4 K N 1.770 122.198 120.400 0.048 0.000 2.485 4 K HA -0.006 4.315 4.320 0.001 0.000 0.277 4 K C -0.926 175.732 176.600 0.096 0.000 0.990 4 K CA 0.186 56.525 56.287 0.086 0.000 0.994 4 K CB 0.576 33.169 32.500 0.156 0.000 0.906 4 K HN 0.301 nan 8.250 nan 0.000 0.488 5 V N 6.791 126.724 119.914 0.032 0.000 2.385 5 V HA 0.279 4.399 4.120 0.001 0.000 0.277 5 V C -0.272 175.789 176.094 -0.055 0.000 1.012 5 V CA -0.760 61.542 62.300 0.003 0.000 0.832 5 V CB 0.340 32.163 31.823 0.001 0.000 1.028 5 V HN 0.607 nan 8.190 nan 0.000 0.436 6 L N 3.050 124.195 121.223 -0.131 0.000 2.448 6 L HA 0.875 5.216 4.340 0.001 0.000 0.258 6 L C 0.464 177.248 176.870 -0.143 0.000 1.104 6 L CA -0.404 54.324 54.840 -0.188 0.000 0.800 6 L CB 1.774 43.598 42.059 -0.392 0.000 1.241 6 L HN 0.679 nan 8.230 nan 0.000 0.472 7 T N -1.547 112.935 114.554 -0.119 0.000 3.109 7 T HA 0.720 5.070 4.350 0.001 0.000 0.311 7 T C -0.558 174.097 174.700 -0.074 0.000 1.011 7 T CA -0.237 61.812 62.100 -0.085 0.000 1.026 7 T CB 1.655 70.493 68.868 -0.050 0.000 1.047 7 T HN 0.943 nan 8.240 nan 0.000 0.448 8 G N 1.551 110.307 108.800 -0.074 0.000 2.846 8 G HA2 0.760 4.721 3.960 0.001 0.000 0.299 8 G HA3 0.760 4.721 3.960 0.001 0.000 0.299 8 G C -0.972 173.898 174.900 -0.049 0.000 1.242 8 G CA -0.167 44.899 45.100 -0.056 0.000 0.800 8 G HN 1.597 nan 8.290 nan 0.000 0.538 9 V N -1.385 118.498 119.914 -0.052 0.000 2.715 9 V HA 0.753 4.873 4.120 0.001 0.000 0.310 9 V C 0.036 176.095 176.094 -0.059 0.000 1.054 9 V CA -1.113 61.160 62.300 -0.045 0.000 0.928 9 V CB 1.431 33.233 31.823 -0.035 0.000 1.007 9 V HN 0.606 nan 8.190 nan 0.000 0.437 10 V N 4.206 124.101 119.914 -0.032 0.000 2.470 10 V HA 0.211 4.332 4.120 0.001 0.000 0.276 10 V C 1.096 177.173 176.094 -0.028 0.000 1.040 10 V CA 0.560 62.845 62.300 -0.025 0.000 1.008 10 V CB 0.992 32.824 31.823 0.015 0.000 0.990 10 V HN 1.015 nan 8.190 nan 0.000 0.477 11 V N 1.308 121.187 119.914 -0.058 0.000 3.477 11 V HA 0.464 4.584 4.120 0.001 0.000 0.297 11 V C 0.457 176.567 176.094 0.028 0.000 1.433 11 V CA 0.364 62.640 62.300 -0.041 0.000 1.052 11 V CB 0.484 32.170 31.823 -0.228 0.000 0.895 11 V HN 0.677 nan 8.190 nan 0.000 0.438 12 S N 1.108 116.820 115.700 0.019 0.000 2.618 12 S HA 0.676 5.146 4.470 0.001 0.000 0.277 12 S C -1.085 173.541 174.600 0.042 0.000 1.138 12 S CA 0.354 58.581 58.200 0.045 0.000 0.844 12 S CB 2.170 65.400 63.200 0.049 0.000 1.127 12 S HN 0.749 nan 8.310 nan 0.000 0.474 13 D N 0.509 120.937 120.400 0.048 0.000 2.901 13 D HA 0.004 4.644 4.640 0.001 0.000 0.392 13 D C 0.225 176.553 176.300 0.046 0.000 1.336 13 D CA -0.195 53.835 54.000 0.049 0.000 0.983 13 D CB -0.954 39.876 40.800 0.051 0.000 1.715 13 D HN 0.479 nan 8.370 nan 0.000 0.357 14 K N 0.239 120.666 120.400 0.045 0.000 2.211 14 K HA 0.146 4.467 4.320 0.001 0.000 0.203 14 K C 1.275 177.900 176.600 0.041 0.000 1.050 14 K CA 0.585 56.896 56.287 0.041 0.000 0.945 14 K CB 0.123 32.647 32.500 0.041 0.000 0.732 14 K HN 0.215 nan 8.250 nan 0.000 0.451 15 M N 1.105 120.733 119.600 0.046 0.000 2.103 15 M HA 0.018 4.498 4.480 0.001 0.000 0.291 15 M C 0.086 176.416 176.300 0.051 0.000 1.216 15 M CA 0.360 55.689 55.300 0.048 0.000 1.132 15 M CB 0.506 33.138 32.600 0.054 0.000 1.396 15 M HN -0.016 nan 8.290 nan 0.000 0.479 16 Q N 0.785 120.617 119.800 0.054 0.000 2.274 16 Q HA 0.225 4.565 4.340 0.001 0.000 0.256 16 Q C -0.462 175.586 176.000 0.080 0.000 0.927 16 Q CA -0.308 55.529 55.803 0.057 0.000 0.939 16 Q CB 0.946 29.714 28.738 0.050 0.000 1.201 16 Q HN 0.496 nan 8.270 nan 0.000 0.426 17 K N -0.012 120.431 120.400 0.072 0.000 3.274 17 K HA -0.169 4.151 4.320 0.001 0.000 0.300 17 K C -0.737 175.931 176.600 0.113 0.000 1.230 17 K CA 0.996 57.330 56.287 0.078 0.000 0.884 17 K CB -1.470 31.116 32.500 0.144 0.000 1.242 17 K HN 0.632 nan 8.250 nan 0.000 0.467 18 T N 0.092 114.706 114.554 0.100 0.000 2.912 18 T HA 0.561 4.911 4.350 0.001 0.000 0.299 18 T C -0.552 174.191 174.700 0.072 0.000 1.052 18 T CA -0.545 61.619 62.100 0.107 0.000 0.996 18 T CB 2.518 71.455 68.868 0.114 0.000 1.070 18 T HN 0.182 nan 8.240 nan 0.000 0.465 19 V N -0.235 119.714 119.914 0.058 0.000 2.789 19 V HA 0.819 4.939 4.120 0.001 0.000 0.311 19 V C -0.385 175.725 176.094 0.027 0.000 1.073 19 V CA -0.818 61.506 62.300 0.040 0.000 0.921 19 V CB 1.906 33.747 31.823 0.031 0.000 1.009 19 V HN 0.840 nan 8.190 nan 0.000 0.426 20 T N 4.023 118.586 114.554 0.015 0.000 2.727 20 T HA 0.558 4.908 4.350 0.001 0.000 0.298 20 T C -0.096 174.581 174.700 -0.038 0.000 0.942 20 T CA -0.188 61.910 62.100 -0.003 0.000 0.997 20 T CB 0.889 69.749 68.868 -0.013 0.000 0.917 20 T HN 0.721 nan 8.240 nan 0.000 0.487 21 V N 5.042 124.941 119.914 -0.026 0.000 2.394 21 V HA 0.417 4.538 4.120 0.001 0.000 0.282 21 V C -0.119 175.950 176.094 -0.041 0.000 1.031 21 V CA -0.945 61.326 62.300 -0.048 0.000 0.881 21 V CB 1.424 33.211 31.823 -0.059 0.000 0.982 21 V HN 0.635 nan 8.190 nan 0.000 0.451 22 L N 7.140 128.308 121.223 -0.091 0.000 2.295 22 L HA 0.720 5.061 4.340 0.001 0.000 0.285 22 L C -0.427 176.420 176.870 -0.038 0.000 1.035 22 L CA 0.130 54.913 54.840 -0.096 0.000 0.806 22 L CB 1.616 43.541 42.059 -0.224 0.000 1.214 22 L HN 0.480 nan 8.230 nan 0.000 0.426 23 V N 4.287 124.213 119.914 0.020 0.000 2.588 23 V HA 0.551 4.671 4.120 0.001 0.000 0.304 23 V C 0.014 176.135 176.094 0.045 0.000 1.042 23 V CA -0.859 61.455 62.300 0.023 0.000 0.877 23 V CB 1.345 33.179 31.823 0.019 0.000 0.996 23 V HN 0.808 nan 8.190 nan 0.000 0.425 24 E N 3.509 123.728 120.200 0.031 0.000 3.099 24 E HA 0.859 5.209 4.350 0.001 0.000 0.259 24 E C -0.476 176.162 176.600 0.064 0.000 1.274 24 E CA -0.986 55.443 56.400 0.047 0.000 1.111 24 E CB 1.106 30.825 29.700 0.031 0.000 1.327 24 E HN 0.791 nan 8.360 nan 0.000 0.652 25 R N -0.650 119.899 120.500 0.081 0.000 3.681 25 R HA 0.195 4.536 4.340 0.001 0.000 0.252 25 R C -1.765 174.616 176.300 0.135 0.000 1.000 25 R CA -0.635 55.533 56.100 0.114 0.000 1.056 25 R CB 0.380 30.770 30.300 0.151 0.000 1.243 25 R HN 0.373 nan 8.270 nan 0.000 0.549 26 Q N 2.167 122.039 119.800 0.119 0.000 2.345 26 Q HA 0.787 5.127 4.340 0.001 0.000 0.268 26 Q C -1.097 175.003 176.000 0.166 0.000 1.054 26 Q CA -1.027 54.794 55.803 0.031 0.000 0.835 26 Q CB 2.488 31.219 28.738 -0.010 0.000 1.339 26 Q HN 0.583 nan 8.270 nan 0.000 0.447 27 F N -2.320 117.644 119.950 0.023 0.000 2.719 27 F HA 0.641 5.169 4.527 0.001 0.000 0.309 27 F C -3.151 172.668 175.800 0.033 0.000 1.138 27 F CA -3.022 54.989 58.000 0.018 0.000 0.943 27 F CB 0.535 39.538 39.000 0.004 0.000 1.304 27 F HN 0.221 nan 8.300 nan 0.000 0.445 28 P HA 0.103 nan 4.420 nan 0.000 0.276 28 P C -0.741 176.727 177.300 0.281 0.000 1.235 28 P CA 0.165 63.375 63.100 0.182 0.000 0.772 28 P CB 0.298 32.085 31.700 0.145 0.000 0.871 29 H N 7.192 126.346 119.070 0.139 0.000 3.004 29 H HA 0.009 4.565 4.556 0.001 0.000 0.316 29 H C -1.122 174.287 175.328 0.135 0.000 1.014 29 H CA -1.255 54.907 56.048 0.189 0.000 1.454 29 H CB 0.662 30.522 29.762 0.163 0.000 1.472 29 H HN 0.344 nan 8.280 nan 0.000 0.571 30 P HA -0.199 nan 4.420 nan 0.000 0.218 30 P C 1.269 178.618 177.300 0.080 0.000 1.146 30 P CA 0.991 64.106 63.100 0.024 0.000 0.813 30 P CB 0.486 32.132 31.700 -0.090 0.000 0.778 31 L N -3.225 118.140 121.223 0.237 0.000 2.653 31 L HA 0.264 4.604 4.340 0.001 0.000 0.230 31 L C 1.996 178.664 176.870 -0.336 0.000 1.055 31 L CA 0.837 55.599 54.840 -0.131 0.000 0.880 31 L CB -0.388 41.450 42.059 -0.368 0.000 1.195 31 L HN -0.261 nan 8.230 nan 0.000 0.492 32 Y N -0.960 119.417 120.300 0.128 0.000 2.442 32 Y HA 0.447 4.997 4.550 0.001 0.000 0.250 32 Y C 1.941 177.860 175.900 0.031 0.000 1.113 32 Y CA 0.279 58.353 58.100 -0.044 0.000 1.273 32 Y CB 0.659 38.948 38.460 -0.285 0.000 1.138 32 Y HN 0.210 nan 8.280 nan 0.000 0.522 33 G N 0.985 109.916 108.800 0.218 0.000 2.458 33 G HA2 -0.414 3.547 3.960 0.001 0.000 0.237 33 G HA3 -0.414 3.547 3.960 0.001 0.000 0.237 33 G C 0.569 175.549 174.900 0.134 0.000 1.113 33 G CA 0.376 45.569 45.100 0.156 0.000 0.655 33 G HN 0.316 nan 8.290 nan 0.000 0.513 34 K N 1.301 121.774 120.400 0.122 0.000 2.578 34 K HA 0.198 4.519 4.320 0.001 0.000 0.279 34 K C 0.880 177.506 176.600 0.043 0.000 0.983 34 K CA 0.502 56.827 56.287 0.063 0.000 1.078 34 K CB 0.249 32.770 32.500 0.035 0.000 0.852 34 K HN 0.764 nan 8.250 nan 0.000 0.490 35 V N 6.074 125.987 119.914 -0.001 0.000 2.370 35 V HA 0.214 4.334 4.120 0.001 0.000 0.257 35 V C 0.538 176.557 176.094 -0.124 0.000 1.064 35 V CA -0.552 61.718 62.300 -0.049 0.000 0.975 35 V CB -0.960 30.849 31.823 -0.024 0.000 1.067 35 V HN 0.616 nan 8.190 nan 0.000 0.485 36 I N 1.240 121.649 120.570 -0.268 0.000 2.783 36 I HA 0.698 4.869 4.170 0.001 0.000 0.312 36 I C 0.033 175.897 176.117 -0.422 0.000 0.988 36 I CA -0.899 60.212 61.300 -0.314 0.000 1.182 36 I CB 1.638 39.451 38.000 -0.312 0.000 1.368 36 I HN 0.412 nan 8.210 nan 0.000 0.511 37 K N 2.050 122.303 120.400 -0.244 0.000 2.245 37 K HA 0.720 5.040 4.320 0.001 0.000 0.234 37 K C -0.957 175.590 176.600 -0.088 0.000 1.021 37 K CA -1.055 55.142 56.287 -0.149 0.000 0.898 37 K CB 1.686 34.151 32.500 -0.058 0.000 1.163 37 K HN 0.674 nan 8.250 nan 0.000 0.459 38 R N -0.285 120.229 120.500 0.023 0.000 2.833 38 R HA 0.145 4.485 4.340 0.001 0.000 0.259 38 R C -1.969 174.393 176.300 0.102 0.000 1.047 38 R CA -0.283 55.875 56.100 0.096 0.000 0.916 38 R CB 1.270 31.697 30.300 0.211 0.000 1.259 38 R HN 0.796 nan 8.270 nan 0.000 0.482 39 S N 1.899 117.650 115.700 0.086 0.000 2.569 39 S HA 0.740 5.210 4.470 0.001 0.000 0.280 39 S C -1.274 173.349 174.600 0.038 0.000 1.111 39 S CA -0.969 57.271 58.200 0.067 0.000 0.887 39 S CB 2.358 65.590 63.200 0.053 0.000 1.095 39 S HN 0.571 nan 8.310 nan 0.000 0.476 40 K N 0.688 121.096 120.400 0.013 0.000 2.464 40 K HA 0.468 4.788 4.320 0.001 0.000 0.253 40 K C -1.561 174.952 176.600 -0.144 0.000 0.933 40 K CA -0.629 55.595 56.287 -0.105 0.000 0.801 40 K CB 1.571 33.964 32.500 -0.177 0.000 1.271 40 K HN 0.713 nan 8.250 nan 0.000 0.430 41 K N 2.958 123.210 120.400 -0.247 0.000 2.206 41 K HA 0.304 4.625 4.320 0.001 0.000 0.264 41 K C -1.321 175.100 176.600 -0.299 0.000 0.967 41 K CA -0.665 55.516 56.287 -0.177 0.000 0.844 41 K CB 1.057 33.480 32.500 -0.130 0.000 1.099 41 K HN 0.363 nan 8.250 nan 0.000 0.441 42 Y N 1.419 121.647 120.300 -0.119 0.000 2.468 42 Y HA 0.333 4.883 4.550 0.001 0.000 0.342 42 Y C 0.029 175.902 175.900 -0.046 0.000 1.021 42 Y CA -1.015 57.022 58.100 -0.105 0.000 1.079 42 Y CB 1.323 39.621 38.460 -0.269 0.000 1.226 42 Y HN 0.256 nan 8.280 nan 0.000 0.460 43 L N 3.543 124.860 121.223 0.157 0.000 2.282 43 L HA 0.570 4.910 4.340 0.001 0.000 0.287 43 L C 0.180 177.146 176.870 0.160 0.000 1.075 43 L CA -0.601 54.312 54.840 0.121 0.000 0.839 43 L CB 0.231 42.347 42.059 0.095 0.000 1.219 43 L HN 0.748 nan 8.230 nan 0.000 0.434 44 A N 2.503 125.396 122.820 0.122 0.000 2.286 44 A HA 0.409 4.730 4.320 0.001 0.000 0.286 44 A C -0.760 176.912 177.584 0.148 0.000 1.097 44 A CA -0.365 51.749 52.037 0.129 0.000 0.821 44 A CB 0.528 19.550 19.000 0.036 0.000 1.076 44 A HN 0.710 nan 8.150 nan 0.000 0.490 45 H N 0.246 119.336 119.070 0.034 0.000 2.473 45 H HA 0.556 5.113 4.556 0.001 0.000 0.327 45 H C -1.461 173.877 175.328 0.016 0.000 1.105 45 H CA -0.391 55.674 56.048 0.028 0.000 1.280 45 H CB 1.218 30.998 29.762 0.030 0.000 1.450 45 H HN 0.543 nan 8.280 nan 0.000 0.492 46 D N 6.564 126.719 120.400 -0.408 0.000 2.336 46 D HA 0.158 4.799 4.640 0.001 0.000 0.248 46 D C -2.191 173.892 176.300 -0.361 0.000 1.326 46 D CA -1.995 51.841 54.000 -0.273 0.000 0.973 46 D CB 1.679 42.485 40.800 0.010 0.000 1.255 46 D HN 0.348 nan 8.370 nan 0.000 0.558 47 P HA -0.098 nan 4.420 nan 0.000 0.216 47 P C 0.049 177.313 177.300 -0.060 0.000 1.153 47 P CA 0.976 63.945 63.100 -0.219 0.000 0.844 47 P CB 0.424 32.048 31.700 -0.126 0.000 0.787 48 E N 0.669 120.847 120.200 -0.037 0.000 2.336 48 E HA 0.089 4.439 4.350 0.001 0.000 0.214 48 E C 0.087 176.680 176.600 -0.011 0.000 1.144 48 E CA -0.346 56.045 56.400 -0.016 0.000 1.294 48 E CB -0.966 28.722 29.700 -0.020 0.000 1.263 48 E HN 0.118 nan 8.360 nan 0.000 0.439 49 E N 1.629 121.833 120.200 0.006 0.000 1.655 49 E HA -0.274 4.077 4.350 0.001 0.000 0.169 49 E C 0.388 176.990 176.600 0.003 0.000 1.169 49 E CA 0.874 57.291 56.400 0.028 0.000 0.560 49 E CB -0.706 29.007 29.700 0.022 0.000 1.032 49 E HN 0.617 nan 8.360 nan 0.000 0.273 50 K N -0.570 119.814 120.400 -0.027 0.000 2.399 50 K HA 0.079 4.399 4.320 0.001 0.000 0.204 50 K C -0.366 175.996 176.600 -0.397 0.000 1.023 50 K CA -0.105 56.062 56.287 -0.200 0.000 1.127 50 K CB 0.434 32.766 32.500 -0.281 0.000 0.856 50 K HN 0.006 nan 8.250 nan 0.000 0.514 51 Y N 2.287 122.575 120.300 -0.020 0.000 2.331 51 Y HA 0.274 4.825 4.550 0.001 0.000 0.334 51 Y C -0.012 175.883 175.900 -0.008 0.000 0.960 51 Y CA -1.197 56.894 58.100 -0.014 0.000 1.130 51 Y CB 1.363 39.814 38.460 -0.016 0.000 1.164 51 Y HN -0.029 nan 8.280 nan 0.000 0.458 52 K N 2.805 123.271 120.400 0.111 0.000 2.419 52 K HA 0.471 4.791 4.320 0.001 0.000 0.246 52 K C -0.891 175.753 176.600 0.072 0.000 1.037 52 K CA -0.851 55.477 56.287 0.069 0.000 0.982 52 K CB 0.794 33.312 32.500 0.030 0.000 1.283 52 K HN 0.779 nan 8.250 nan 0.000 0.500 53 L N 0.464 121.717 121.223 0.050 0.000 2.360 53 L HA 0.300 4.641 4.340 0.001 0.000 0.276 53 L C 0.384 177.276 176.870 0.037 0.000 1.121 53 L CA 1.246 56.112 54.840 0.043 0.000 0.845 53 L CB 0.049 42.132 42.059 0.040 0.000 1.143 53 L HN 1.029 nan 8.230 nan 0.000 0.452 54 G N 2.953 111.773 108.800 0.033 0.000 2.207 54 G HA2 -0.204 3.756 3.960 0.001 0.000 0.216 54 G HA3 -0.204 3.756 3.960 0.001 0.000 0.216 54 G C -0.710 174.209 174.900 0.031 0.000 1.053 54 G CA -0.119 44.998 45.100 0.028 0.000 0.764 54 G HN 0.710 nan 8.290 nan 0.000 0.495 55 D N -0.274 120.149 120.400 0.039 0.000 2.492 55 D HA 0.492 5.132 4.640 0.001 0.000 0.248 55 D C 0.320 176.641 176.300 0.035 0.000 1.101 55 D CA -0.409 53.623 54.000 0.054 0.000 0.840 55 D CB 2.065 42.930 40.800 0.108 0.000 1.209 55 D HN 0.179 nan 8.370 nan 0.000 0.524 56 V N 3.027 122.956 119.914 0.025 0.000 2.427 56 V HA 0.318 4.438 4.120 0.001 0.000 0.268 56 V C 0.894 176.994 176.094 0.009 0.000 1.046 56 V CA -0.347 61.956 62.300 0.006 0.000 0.970 56 V CB 0.335 32.160 31.823 0.004 0.000 1.001 56 V HN 0.460 nan 8.190 nan 0.000 0.476 57 V N 2.283 122.184 119.914 -0.020 0.000 3.707 57 V HA 0.750 4.870 4.120 0.001 0.000 0.293 57 V C -0.440 175.617 176.094 -0.062 0.000 1.307 57 V CA -0.744 61.531 62.300 -0.042 0.000 0.971 57 V CB 2.099 33.847 31.823 -0.125 0.000 1.263 57 V HN 0.735 nan 8.190 nan 0.000 0.473 58 E N 0.513 120.659 120.200 -0.089 0.000 2.278 58 E HA 0.493 4.843 4.350 0.001 0.000 0.272 58 E C -1.750 174.792 176.600 -0.098 0.000 0.890 58 E CA -0.648 55.704 56.400 -0.079 0.000 0.770 58 E CB 2.361 32.034 29.700 -0.044 0.000 1.212 58 E HN 0.466 nan 8.360 nan 0.000 0.415 59 I N 3.274 123.778 120.570 -0.111 0.000 2.392 59 I HA 0.453 4.623 4.170 0.001 0.000 0.295 59 I C 0.163 176.301 176.117 0.036 0.000 0.985 59 I CA -0.817 60.431 61.300 -0.087 0.000 1.221 59 I CB 1.261 39.097 38.000 -0.273 0.000 1.366 59 I HN 0.587 nan 8.210 nan 0.000 0.467 60 I N 4.484 125.169 120.570 0.193 0.000 2.545 60 I HA 0.302 4.472 4.170 0.001 0.000 0.292 60 I C 0.251 176.506 176.117 0.230 0.000 1.040 60 I CA -0.687 60.739 61.300 0.211 0.000 1.068 60 I CB 1.772 39.811 38.000 0.065 0.000 1.251 60 I HN 0.648 nan 8.210 nan 0.000 0.424 61 E N 4.520 124.738 120.200 0.030 0.000 2.481 61 E HA 0.142 4.492 4.350 0.001 0.000 0.263 61 E C -1.112 175.249 176.600 -0.399 0.000 0.992 61 E CA 0.506 56.562 56.400 -0.573 0.000 0.938 61 E CB 0.621 30.166 29.700 -0.259 0.000 0.933 61 E HN 0.642 nan 8.360 nan 0.000 0.453 62 S N 2.677 118.072 115.700 -0.508 0.000 2.688 62 S HA 0.342 4.813 4.470 0.001 0.000 0.275 62 S C -1.085 173.388 174.600 -0.210 0.000 1.175 62 S CA -0.944 57.105 58.200 -0.251 0.000 0.818 62 S CB 1.294 64.404 63.200 -0.151 0.000 1.157 62 S HN 0.560 nan 8.310 nan 0.000 0.482 63 R N 1.371 121.795 120.500 -0.126 0.000 2.438 63 R HA 0.262 4.603 4.340 0.001 0.000 0.287 63 R C -2.734 173.506 176.300 -0.100 0.000 1.077 63 R CA -1.492 54.548 56.100 -0.100 0.000 1.034 63 R CB -0.063 30.197 30.300 -0.067 0.000 0.993 63 R HN 0.260 nan 8.270 nan 0.000 0.459 64 P HA -0.051 nan 4.420 nan 0.000 0.255 64 P C 0.100 177.351 177.300 -0.081 0.000 1.173 64 P CA 0.634 63.689 63.100 -0.075 0.000 0.780 64 P CB 0.209 31.875 31.700 -0.056 0.000 0.758 65 I N 1.204 121.715 120.570 -0.099 0.000 3.035 65 I HA -0.009 4.162 4.170 0.001 0.000 0.271 65 I C 0.970 177.015 176.117 -0.119 0.000 1.190 65 I CA 0.724 61.929 61.300 -0.159 0.000 1.472 65 I CB 0.126 37.963 38.000 -0.273 0.000 1.116 65 I HN 0.421 nan 8.210 nan 0.000 0.443 66 S N -0.614 115.045 115.700 -0.068 0.000 2.656 66 S HA 0.221 4.691 4.470 0.001 0.000 0.265 66 S C -0.724 173.868 174.600 -0.013 0.000 1.110 66 S CA -1.100 57.077 58.200 -0.038 0.000 0.821 66 S CB 1.400 64.580 63.200 -0.032 0.000 1.099 66 S HN 0.073 nan 8.310 nan 0.000 0.471 67 K N 0.537 120.935 120.400 -0.004 0.000 2.494 67 K HA 0.171 4.492 4.320 0.001 0.000 0.273 67 K C 0.860 177.473 176.600 0.021 0.000 0.970 67 K CA 0.669 56.960 56.287 0.007 0.000 0.963 67 K CB 0.107 32.611 32.500 0.007 0.000 0.913 67 K HN 0.727 nan 8.250 nan 0.000 0.502 68 R N 0.163 120.683 120.500 0.033 0.000 2.351 68 R HA -0.250 4.090 4.340 0.001 0.000 0.152 68 R C -0.377 175.978 176.300 0.091 0.000 0.888 68 R CA 2.187 58.319 56.100 0.053 0.000 1.886 68 R CB -1.437 28.887 30.300 0.040 0.000 0.907 68 R HN 0.661 nan 8.270 nan 0.000 0.665 69 K N 1.633 122.075 120.400 0.071 0.000 2.339 69 K HA 0.204 4.524 4.320 0.001 0.000 0.286 69 K C 0.793 177.440 176.600 0.077 0.000 1.050 69 K CA 0.275 56.618 56.287 0.092 0.000 0.956 69 K CB 0.820 33.346 32.500 0.042 0.000 0.990 69 K HN 0.105 nan 8.250 nan 0.000 0.475 70 R N 1.468 122.055 120.500 0.145 0.000 2.532 70 R HA 0.227 4.567 4.340 0.001 0.000 0.312 70 R C -1.003 175.186 176.300 -0.186 0.000 0.923 70 R CA -0.004 56.087 56.100 -0.016 0.000 1.115 70 R CB 0.604 30.894 30.300 -0.017 0.000 1.703 70 R HN 0.432 nan 8.270 nan 0.000 0.498 71 F N 0.496 120.463 119.950 0.028 0.000 2.532 71 F HA 0.569 5.097 4.527 0.001 0.000 0.321 71 F C 0.352 176.161 175.800 0.014 0.000 1.089 71 F CA -0.876 57.122 58.000 -0.004 0.000 0.926 71 F CB 1.702 40.672 39.000 -0.050 0.000 1.168 71 F HN -0.426 nan 8.300 nan 0.000 0.459 72 R N 1.015 121.611 120.500 0.161 0.000 2.668 72 R HA 0.623 4.964 4.340 0.001 0.000 0.279 72 R C -1.264 175.048 176.300 0.021 0.000 0.976 72 R CA -1.195 54.967 56.100 0.103 0.000 0.978 72 R CB 1.819 32.169 30.300 0.083 0.000 1.133 72 R HN 0.339 nan 8.270 nan 0.000 0.484 73 V N 4.293 124.159 119.914 -0.080 0.000 2.403 73 V HA -0.079 4.042 4.120 0.001 0.000 0.265 73 V C 1.601 177.605 176.094 -0.149 0.000 1.034 73 V CA 0.264 62.420 62.300 -0.240 0.000 1.036 73 V CB 0.479 31.941 31.823 -0.601 0.000 1.032 73 V HN 0.667 nan 8.190 nan 0.000 0.478 74 L N 6.280 127.446 121.223 -0.094 0.000 1.973 74 L HA 0.086 4.427 4.340 0.001 0.000 0.208 74 L C 1.143 178.013 176.870 -0.000 0.000 1.073 74 L CA 1.957 56.779 54.840 -0.029 0.000 0.746 74 L CB -0.109 41.940 42.059 -0.017 0.000 0.891 74 L HN 0.897 nan 8.230 nan 0.000 0.433 75 R N -1.425 119.071 120.500 -0.006 0.000 2.741 75 R HA 0.357 4.697 4.340 0.001 0.000 0.276 75 R C -1.495 174.864 176.300 0.097 0.000 1.028 75 R CA -0.891 55.262 56.100 0.088 0.000 0.865 75 R CB 0.757 31.097 30.300 0.068 0.000 1.268 75 R HN -0.026 nan 8.270 nan 0.000 0.475 76 L N 1.990 123.337 121.223 0.206 0.000 2.305 76 L HA 0.326 4.666 4.340 0.001 0.000 0.281 76 L C 0.051 176.972 176.870 0.086 0.000 1.085 76 L CA 0.033 54.985 54.840 0.186 0.000 0.813 76 L CB 1.702 43.907 42.059 0.244 0.000 1.157 76 L HN 0.682 nan 8.230 nan 0.000 0.436 77 V N 3.420 123.367 119.914 0.054 0.000 2.365 77 V HA 0.128 4.249 4.120 0.001 0.000 0.232 77 V C 0.507 176.619 176.094 0.030 0.000 1.065 77 V CA 1.045 63.364 62.300 0.031 0.000 1.054 77 V CB -0.353 31.479 31.823 0.014 0.000 0.685 77 V HN 0.942 nan 8.190 nan 0.000 0.480 78 E N -0.179 120.038 120.200 0.027 0.000 2.266 78 E HA 0.497 4.847 4.350 0.001 0.000 0.268 78 E C -0.893 175.724 176.600 0.029 0.000 0.879 78 E CA -0.397 56.017 56.400 0.023 0.000 0.762 78 E CB 1.978 31.687 29.700 0.015 0.000 1.199 78 E HN 0.190 nan 8.360 nan 0.000 0.422 79 S N 2.627 118.342 115.700 0.025 0.000 2.541 79 S HA 0.655 5.125 4.470 0.001 0.000 0.283 79 S C 0.035 174.646 174.600 0.018 0.000 1.196 79 S CA 0.488 58.704 58.200 0.026 0.000 1.062 79 S CB 0.680 63.891 63.200 0.018 0.000 1.009 79 S HN 1.310 nan 8.310 nan 0.000 0.502 80 G N 4.201 113.013 108.800 0.020 0.000 2.929 80 G HA2 -0.068 3.893 3.960 0.001 0.000 0.335 80 G HA3 -0.068 3.893 3.960 0.001 0.000 0.335 80 G C -0.449 174.461 174.900 0.015 0.000 1.054 80 G CA -0.713 44.396 45.100 0.016 0.000 1.067 80 G HN 0.628 nan 8.290 nan 0.000 0.472 81 R N 2.726 123.236 120.500 0.017 0.000 2.522 81 R HA 0.174 4.514 4.340 0.001 0.000 0.314 81 R C 1.731 178.043 176.300 0.020 0.000 1.178 81 R CA -0.707 55.402 56.100 0.016 0.000 1.294 81 R CB -0.277 30.031 30.300 0.014 0.000 1.345 81 R HN 0.533 nan 8.270 nan 0.000 0.710 82 M N 0.893 120.505 119.600 0.020 0.000 2.426 82 M HA -0.156 4.324 4.480 0.001 0.000 0.261 82 M C 1.332 177.648 176.300 0.026 0.000 1.068 82 M CA 1.551 56.866 55.300 0.025 0.000 1.066 82 M CB -0.574 32.038 32.600 0.021 0.000 1.399 82 M HN 0.206 nan 8.290 nan 0.000 0.449 83 D N 0.049 120.462 120.400 0.020 0.000 2.218 83 D HA -0.167 4.474 4.640 0.001 0.000 0.204 83 D C 1.945 178.260 176.300 0.025 0.000 0.976 83 D CA 1.072 55.083 54.000 0.019 0.000 0.853 83 D CB -0.624 40.184 40.800 0.013 0.000 0.939 83 D HN 0.381 nan 8.370 nan 0.000 0.481 84 L N 0.241 121.482 121.223 0.029 0.000 2.168 84 L HA -0.024 4.317 4.340 0.001 0.000 0.203 84 L C 2.763 179.673 176.870 0.067 0.000 1.078 84 L CA 0.225 55.088 54.840 0.038 0.000 0.780 84 L CB -0.184 41.888 42.059 0.022 0.000 0.939 84 L HN -0.120 nan 8.230 nan 0.000 0.451 85 V N -0.236 119.717 119.914 0.065 0.000 2.469 85 V HA -0.227 3.893 4.120 0.001 0.000 0.251 85 V C 2.524 178.693 176.094 0.125 0.000 1.064 85 V CA 1.526 63.891 62.300 0.108 0.000 1.066 85 V CB -0.496 31.375 31.823 0.079 0.000 0.667 85 V HN 0.410 nan 8.190 nan 0.000 0.461 86 E N 0.230 120.471 120.200 0.068 0.000 2.046 86 E HA -0.140 4.210 4.350 0.001 0.000 0.190 86 E C 2.326 178.943 176.600 0.029 0.000 0.982 86 E CA 0.798 57.219 56.400 0.036 0.000 0.800 86 E CB -0.271 29.439 29.700 0.017 0.000 0.756 86 E HN 0.515 nan 8.360 nan 0.000 0.449 87 K N 0.346 120.772 120.400 0.044 0.000 2.089 87 K HA -0.208 4.112 4.320 0.001 0.000 0.210 87 K C 2.168 178.803 176.600 0.058 0.000 1.048 87 K CA 1.186 57.495 56.287 0.037 0.000 0.926 87 K CB -0.548 31.981 32.500 0.048 0.000 0.714 87 K HN 0.201 nan 8.250 nan 0.000 0.448 88 Y N 1.560 121.843 120.300 -0.029 0.000 2.144 88 Y HA -0.123 4.427 4.550 0.001 0.000 0.272 88 Y C 2.291 178.158 175.900 -0.054 0.000 1.092 88 Y CA 1.054 59.135 58.100 -0.033 0.000 1.080 88 Y CB -0.861 37.592 38.460 -0.012 0.000 1.003 88 Y HN -0.139 nan 8.280 nan 0.000 0.477 89 L N 0.059 121.187 121.223 -0.160 0.000 2.149 89 L HA -0.379 3.962 4.340 0.001 0.000 0.223 89 L C 2.388 179.104 176.870 -0.257 0.000 1.089 89 L CA 1.712 56.406 54.840 -0.245 0.000 0.800 89 L CB -0.769 41.260 42.059 -0.050 0.000 0.897 89 L HN 0.431 nan 8.230 nan 0.000 0.443 90 I N -0.705 119.761 120.570 -0.173 0.000 2.252 90 I HA -0.253 3.918 4.170 0.001 0.000 0.245 90 I C 2.572 178.540 176.117 -0.247 0.000 1.102 90 I CA 1.373 62.574 61.300 -0.165 0.000 1.385 90 I CB -1.083 36.858 38.000 -0.098 0.000 1.064 90 I HN 0.323 nan 8.210 nan 0.000 0.414 91 R N 0.653 120.985 120.500 -0.280 0.000 2.285 91 R HA -0.135 4.205 4.340 0.001 0.000 0.213 91 R C 2.311 178.175 176.300 -0.726 0.000 1.068 91 R CA 0.827 56.707 56.100 -0.367 0.000 1.004 91 R CB -0.005 30.157 30.300 -0.229 0.000 0.873 91 R HN 0.236 nan 8.270 nan 0.000 0.467 92 R N -0.511 119.577 120.500 -0.687 0.000 2.189 92 R HA 0.006 4.346 4.340 0.001 0.000 0.203 92 R C 1.994 177.992 176.300 -0.504 0.000 1.012 92 R CA 0.581 56.214 56.100 -0.779 0.000 1.015 92 R CB 0.094 30.067 30.300 -0.544 0.000 0.938 92 R HN 0.213 nan 8.270 nan 0.000 0.472 93 Q N 0.420 120.011 119.800 -0.348 0.000 2.050 93 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 93 Q C 1.337 177.238 176.000 -0.164 0.000 0.980 93 Q CA 1.686 57.375 55.803 -0.191 0.000 0.840 93 Q CB 0.062 28.712 28.738 -0.147 0.000 0.898 93 Q HN 0.376 nan 8.270 nan 0.000 0.424 94 N N 0.039 118.599 118.700 -0.234 0.000 2.037 94 N HA -0.229 4.512 4.740 0.001 0.000 0.196 94 N C 1.552 177.047 175.510 -0.025 0.000 1.034 94 N CA 1.476 54.441 53.050 -0.141 0.000 0.861 94 N CB -0.870 37.515 38.487 -0.170 0.000 1.039 94 N HN 0.321 nan 8.380 nan 0.000 0.427 95 Y N 1.589 121.864 120.300 -0.043 0.000 2.170 95 Y HA -0.272 4.279 4.550 0.001 0.000 0.274 95 Y C 2.299 178.183 175.900 -0.027 0.000 1.253 95 Y CA 1.053 59.132 58.100 -0.034 0.000 1.133 95 Y CB -1.199 37.237 38.460 -0.040 0.000 0.941 95 Y HN 0.307 nan 8.280 nan 0.000 0.518 96 E N -0.540 119.735 120.200 0.126 0.000 2.233 96 E HA -0.175 4.175 4.350 0.001 0.000 0.199 96 E C 1.505 178.133 176.600 0.046 0.000 1.004 96 E CA 1.500 57.940 56.400 0.065 0.000 0.819 96 E CB -0.254 29.464 29.700 0.030 0.000 0.738 96 E HN 0.497 nan 8.360 nan 0.000 0.478 97 S N -0.430 115.297 115.700 0.044 0.000 2.552 97 S HA 0.240 4.711 4.470 0.001 0.000 0.246 97 S C 0.922 175.543 174.600 0.036 0.000 1.019 97 S CA -0.292 57.926 58.200 0.030 0.000 1.045 97 S CB 0.149 63.358 63.200 0.015 0.000 0.784 97 S HN 0.128 nan 8.310 nan 0.000 0.453 98 L N 0.843 122.095 121.223 0.048 0.000 2.966 98 L HA 0.255 4.596 4.340 0.001 0.000 0.262 98 L C 1.041 177.924 176.870 0.020 0.000 1.165 98 L CA -0.162 54.702 54.840 0.040 0.000 0.978 98 L CB 0.002 42.097 42.059 0.061 0.000 1.337 98 L HN 0.372 nan 8.230 nan 0.000 0.563 99 S N 0.629 116.341 115.700 0.019 0.000 2.596 99 S HA 0.371 4.842 4.470 0.001 0.000 0.262 99 S C 0.125 174.728 174.600 0.005 0.000 1.218 99 S CA -0.436 57.769 58.200 0.008 0.000 0.998 99 S CB 0.753 63.958 63.200 0.009 0.000 1.060 99 S HN 0.208 nan 8.310 nan 0.000 0.552 100 K N 0.216 120.617 120.400 0.002 0.000 3.218 100 K HA 0.613 4.934 4.320 0.001 0.000 0.187 100 K C -0.292 176.308 176.600 0.001 0.000 1.186 100 K CA -0.111 56.177 56.287 0.001 0.000 0.827 100 K CB 0.911 33.411 32.500 -0.000 0.000 1.083 100 K HN 0.887 nan 8.250 nan 0.000 0.583 101 R N 0.000 120.501 120.500 0.002 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