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 2wrq_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 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.703 31.700 0.005 0.000 0.726 3 K N 0.766 121.176 120.400 0.017 0.000 2.751 3 K HA 0.162 4.482 4.320 0.000 0.000 0.252 3 K C 0.179 176.807 176.600 0.047 0.000 1.277 3 K CA -0.550 55.757 56.287 0.032 0.000 1.226 3 K CB -0.125 32.392 32.500 0.028 0.000 1.658 3 K HN 0.298 nan 8.250 nan 0.000 0.303 4 K N 1.061 121.486 120.400 0.041 0.000 2.435 4 K HA -0.189 4.131 4.320 0.000 0.000 0.249 4 K C -0.762 175.835 176.600 -0.005 0.000 1.037 4 K CA 0.584 56.885 56.287 0.023 0.000 1.129 4 K CB 0.081 32.605 32.500 0.040 0.000 0.737 4 K HN 0.071 nan 8.250 nan 0.000 0.462 5 V N 6.587 126.467 119.914 -0.056 0.000 2.680 5 V HA 0.470 4.590 4.120 0.000 0.000 0.309 5 V C 0.323 176.319 176.094 -0.163 0.000 1.052 5 V CA -0.844 61.390 62.300 -0.111 0.000 0.908 5 V CB 1.559 33.340 31.823 -0.071 0.000 1.001 5 V HN 0.684 nan 8.190 nan 0.000 0.431 6 L N 2.370 123.437 121.223 -0.259 0.000 2.664 6 L HA 0.918 5.258 4.340 0.000 0.000 0.253 6 L C -0.319 176.436 176.870 -0.191 0.000 1.293 6 L CA -0.789 53.895 54.840 -0.260 0.000 1.280 6 L CB 1.776 43.567 42.059 -0.447 0.000 1.993 6 L HN 0.738 nan 8.230 nan 0.000 0.577 7 T N -1.536 112.916 114.554 -0.171 0.000 4.391 7 T HA 0.557 4.907 4.350 0.000 0.000 0.384 7 T C -0.609 174.038 174.700 -0.089 0.000 1.000 7 T CA -0.480 61.550 62.100 -0.117 0.000 1.038 7 T CB 0.754 69.574 68.868 -0.079 0.000 1.175 7 T HN 1.041 nan 8.240 nan 0.000 0.466 8 G N 0.910 109.658 108.800 -0.086 0.000 2.782 8 G HA2 0.815 4.776 3.960 0.000 0.000 0.304 8 G HA3 0.815 4.776 3.960 0.000 0.000 0.304 8 G C -0.889 173.979 174.900 -0.053 0.000 1.315 8 G CA -0.218 44.846 45.100 -0.060 0.000 0.791 8 G HN 1.517 nan 8.290 nan 0.000 0.519 9 V N -0.855 119.029 119.914 -0.049 0.000 2.439 9 V HA 0.696 4.816 4.120 0.000 0.000 0.282 9 V C 0.210 176.277 176.094 -0.046 0.000 1.039 9 V CA -1.001 61.276 62.300 -0.038 0.000 0.913 9 V CB 1.081 32.887 31.823 -0.028 0.000 0.983 9 V HN 0.631 nan 8.190 nan 0.000 0.460 10 V N 5.337 125.239 119.914 -0.021 0.000 2.470 10 V HA 0.246 4.367 4.120 0.000 0.000 0.276 10 V C 1.094 177.190 176.094 0.004 0.000 1.040 10 V CA 0.403 62.696 62.300 -0.011 0.000 1.008 10 V CB 0.816 32.648 31.823 0.015 0.000 0.990 10 V HN 1.085 nan 8.190 nan 0.000 0.477 11 V N 1.015 120.925 119.914 -0.006 0.000 3.346 11 V HA 0.526 4.646 4.120 0.000 0.000 0.309 11 V C 0.377 176.521 176.094 0.085 0.000 1.457 11 V CA 0.454 62.779 62.300 0.043 0.000 1.069 11 V CB 0.507 32.334 31.823 0.006 0.000 0.944 11 V HN 0.787 nan 8.190 nan 0.000 0.449 12 S N 1.661 117.397 115.700 0.059 0.000 2.605 12 S HA 0.427 4.897 4.470 0.000 0.000 0.279 12 S C -0.796 173.838 174.600 0.056 0.000 1.166 12 S CA 0.228 58.470 58.200 0.070 0.000 0.975 12 S CB 1.654 64.903 63.200 0.083 0.000 1.111 12 S HN 0.697 nan 8.310 nan 0.000 0.465 13 D N 3.502 123.935 120.400 0.055 0.000 2.582 13 D HA 0.128 4.768 4.640 0.000 0.000 0.246 13 D C 0.141 176.469 176.300 0.047 0.000 1.334 13 D CA -0.407 53.623 54.000 0.050 0.000 0.805 13 D CB 0.098 40.929 40.800 0.051 0.000 1.087 13 D HN 0.552 nan 8.370 nan 0.000 0.499 14 K N 0.465 120.894 120.400 0.049 0.000 2.665 14 K HA 0.154 4.474 4.320 0.000 0.000 0.196 14 K C 0.666 177.292 176.600 0.042 0.000 1.021 14 K CA 0.423 56.736 56.287 0.043 0.000 1.066 14 K CB 0.085 32.612 32.500 0.045 0.000 0.849 14 K HN 0.282 nan 8.250 nan 0.000 0.500 15 M N -0.146 119.482 119.600 0.045 0.000 2.755 15 M HA 0.204 4.684 4.480 0.000 0.000 0.298 15 M C -0.809 175.519 176.300 0.048 0.000 1.251 15 M CA -0.855 54.473 55.300 0.047 0.000 0.817 15 M CB 2.253 34.886 32.600 0.054 0.000 1.760 15 M HN -0.132 nan 8.290 nan 0.000 0.473 16 Q N 0.738 120.570 119.800 0.053 0.000 2.322 16 Q HA 0.290 4.630 4.340 0.000 0.000 0.256 16 Q C -0.648 175.397 176.000 0.075 0.000 0.960 16 Q CA -0.203 55.633 55.803 0.055 0.000 0.934 16 Q CB 0.837 29.606 28.738 0.053 0.000 1.200 16 Q HN 0.492 nan 8.270 nan 0.000 0.435 17 K N -0.288 120.144 120.400 0.054 0.000 3.274 17 K HA -0.202 4.118 4.320 0.000 0.000 0.305 17 K C -0.506 176.104 176.600 0.016 0.000 1.225 17 K CA 1.156 57.455 56.287 0.020 0.000 0.904 17 K CB -1.340 31.238 32.500 0.131 0.000 1.227 17 K HN 0.555 nan 8.250 nan 0.000 0.453 18 T N 0.135 114.727 114.554 0.065 0.000 2.908 18 T HA 0.661 5.011 4.350 0.000 0.000 0.290 18 T C -0.774 173.957 174.700 0.051 0.000 1.034 18 T CA -0.384 61.767 62.100 0.084 0.000 1.010 18 T CB 2.397 71.329 68.868 0.107 0.000 1.068 18 T HN 0.194 nan 8.240 nan 0.000 0.481 19 V N -0.448 119.493 119.914 0.046 0.000 2.697 19 V HA 0.551 4.671 4.120 0.000 0.000 0.300 19 V C -0.190 175.924 176.094 0.034 0.000 1.115 19 V CA -0.996 61.325 62.300 0.035 0.000 0.912 19 V CB 1.030 32.865 31.823 0.019 0.000 1.024 19 V HN 0.827 nan 8.190 nan 0.000 0.431 20 T N 3.778 118.354 114.554 0.036 0.000 2.918 20 T HA 0.573 4.923 4.350 0.000 0.000 0.302 20 T C -0.072 174.626 174.700 -0.003 0.000 1.045 20 T CA -0.040 62.076 62.100 0.027 0.000 1.114 20 T CB 1.377 70.256 68.868 0.019 0.000 0.965 20 T HN 0.840 nan 8.240 nan 0.000 0.540 21 V N 3.557 123.472 119.914 0.001 0.000 2.686 21 V HA 0.373 4.493 4.120 0.000 0.000 0.306 21 V C -0.661 175.418 176.094 -0.025 0.000 1.065 21 V CA -0.926 61.358 62.300 -0.026 0.000 0.894 21 V CB 1.966 33.767 31.823 -0.035 0.000 1.004 21 V HN 0.650 nan 8.190 nan 0.000 0.424 22 L N 5.977 127.144 121.223 -0.093 0.000 2.260 22 L HA 0.606 4.946 4.340 0.000 0.000 0.289 22 L C -0.411 176.437 176.870 -0.037 0.000 1.057 22 L CA 0.282 55.056 54.840 -0.110 0.000 0.811 22 L CB 1.371 43.295 42.059 -0.225 0.000 1.184 22 L HN 0.485 nan 8.230 nan 0.000 0.429 23 V N 5.647 125.581 119.914 0.033 0.000 2.350 23 V HA 0.397 4.517 4.120 0.000 0.000 0.285 23 V C 0.154 176.280 176.094 0.054 0.000 1.014 23 V CA -0.758 61.565 62.300 0.038 0.000 0.831 23 V CB 1.189 33.045 31.823 0.056 0.000 1.000 23 V HN 0.760 nan 8.190 nan 0.000 0.433 24 E N 4.339 124.555 120.200 0.025 0.000 2.359 24 E HA 0.809 5.159 4.350 0.000 0.000 0.255 24 E C -0.351 176.281 176.600 0.054 0.000 1.191 24 E CA -0.890 55.533 56.400 0.039 0.000 0.952 24 E CB 1.086 30.798 29.700 0.020 0.000 1.152 24 E HN 0.743 nan 8.360 nan 0.000 0.496 25 R N -0.203 120.342 120.500 0.075 0.000 3.070 25 R HA 0.188 4.528 4.340 0.000 0.000 0.249 25 R C -1.210 175.166 176.300 0.126 0.000 1.124 25 R CA -0.612 55.552 56.100 0.107 0.000 1.111 25 R CB 0.391 30.780 30.300 0.148 0.000 1.268 25 R HN 0.345 nan 8.270 nan 0.000 0.466 26 Q N 2.072 121.921 119.800 0.081 0.000 2.171 26 Q HA 0.753 5.093 4.340 0.000 0.000 0.217 26 Q C -0.651 175.445 176.000 0.160 0.000 0.995 26 Q CA -0.789 55.009 55.803 -0.009 0.000 0.979 26 Q CB 1.058 29.784 28.738 -0.020 0.000 1.152 26 Q HN 0.632 nan 8.270 nan 0.000 0.525 27 F N -4.291 115.672 119.950 0.022 0.000 2.690 27 F HA 0.293 4.820 4.527 0.000 0.000 0.314 27 F C -3.310 172.510 175.800 0.032 0.000 1.057 27 F CA -2.229 55.781 58.000 0.018 0.000 0.998 27 F CB -0.289 38.715 39.000 0.007 0.000 1.249 27 F HN 0.225 nan 8.300 nan 0.000 0.486 28 P HA 0.088 nan 4.420 nan 0.000 0.267 28 P C -0.367 177.129 177.300 0.327 0.000 1.205 28 P CA 0.375 63.598 63.100 0.206 0.000 0.765 28 P CB 0.263 32.062 31.700 0.165 0.000 0.828 29 H N 6.893 126.042 119.070 0.131 0.000 2.790 29 H HA 0.034 4.590 4.556 0.000 0.000 0.358 29 H C -1.424 173.980 175.328 0.128 0.000 1.103 29 H CA -1.284 54.864 56.048 0.167 0.000 1.426 29 H CB 0.569 30.394 29.762 0.105 0.000 1.424 29 H HN 0.309 nan 8.280 nan 0.000 0.599 30 P HA -0.182 nan 4.420 nan 0.000 0.213 30 P C 1.514 178.883 177.300 0.114 0.000 1.170 30 P CA 0.895 63.950 63.100 -0.075 0.000 0.893 30 P CB 0.367 31.920 31.700 -0.244 0.000 0.784 31 L N -2.596 118.741 121.223 0.189 0.000 2.554 31 L HA 0.178 4.518 4.340 0.000 0.000 0.225 31 L C 1.731 178.674 176.870 0.121 0.000 1.104 31 L CA 0.788 55.669 54.840 0.069 0.000 0.866 31 L CB -0.669 41.269 42.059 -0.201 0.000 1.047 31 L HN -0.097 nan 8.230 nan 0.000 0.468 32 Y N -1.837 118.531 120.300 0.113 0.000 2.500 32 Y HA 0.358 4.908 4.550 0.000 0.000 0.246 32 Y C 1.878 177.743 175.900 -0.058 0.000 1.146 32 Y CA -0.173 57.790 58.100 -0.228 0.000 1.230 32 Y CB 0.616 38.653 38.460 -0.706 0.000 1.214 32 Y HN 0.159 nan 8.280 nan 0.000 0.526 33 G N 1.669 110.617 108.800 0.246 0.000 2.270 33 G HA2 -0.383 3.577 3.960 0.000 0.000 0.268 33 G HA3 -0.383 3.577 3.960 0.000 0.000 0.268 33 G C 0.610 175.580 174.900 0.117 0.000 0.982 33 G CA 0.788 45.987 45.100 0.165 0.000 0.628 33 G HN 0.352 nan 8.290 nan 0.000 0.544 34 K N 0.332 120.791 120.400 0.097 0.000 2.188 34 K HA 0.347 4.667 4.320 0.000 0.000 0.246 34 K C 0.709 177.330 176.600 0.035 0.000 1.026 34 K CA 0.463 56.776 56.287 0.044 0.000 0.871 34 K CB 0.293 32.802 32.500 0.014 0.000 1.042 34 K HN 0.366 nan 8.250 nan 0.000 0.509 35 V N 4.166 124.069 119.914 -0.018 0.000 2.217 35 V HA 0.227 4.347 4.120 0.000 0.000 0.264 35 V C 0.330 176.332 176.094 -0.155 0.000 1.107 35 V CA -0.752 61.507 62.300 -0.069 0.000 0.913 35 V CB -0.912 30.886 31.823 -0.040 0.000 1.153 35 V HN 0.510 nan 8.190 nan 0.000 0.469 36 I N 0.035 120.435 120.570 -0.284 0.000 2.519 36 I HA 0.551 4.721 4.170 0.000 0.000 0.287 36 I C 0.381 176.186 176.117 -0.519 0.000 1.047 36 I CA -0.398 60.689 61.300 -0.355 0.000 1.381 36 I CB 0.664 38.455 38.000 -0.348 0.000 1.417 36 I HN 0.295 nan 8.210 nan 0.000 0.540 37 K N 3.785 124.020 120.400 -0.274 0.000 2.362 37 K HA 0.622 4.942 4.320 0.000 0.000 0.245 37 K C -0.488 176.039 176.600 -0.121 0.000 1.040 37 K CA -0.896 55.284 56.287 -0.178 0.000 0.961 37 K CB 0.704 33.161 32.500 -0.072 0.000 1.252 37 K HN 0.609 nan 8.250 nan 0.000 0.503 38 R N 0.402 120.911 120.500 0.014 0.000 3.776 38 R HA 0.032 4.372 4.340 0.000 0.000 0.314 38 R C -1.462 174.902 176.300 0.105 0.000 0.920 38 R CA -0.037 56.124 56.100 0.101 0.000 1.117 38 R CB 0.065 30.523 30.300 0.263 0.000 1.365 38 R HN 0.760 nan 8.270 nan 0.000 0.437 39 S N 2.519 118.261 115.700 0.069 0.000 2.693 39 S HA 0.682 5.152 4.470 0.000 0.000 0.276 39 S C -0.399 174.222 174.600 0.034 0.000 1.192 39 S CA -0.567 57.664 58.200 0.052 0.000 0.994 39 S CB 1.751 64.966 63.200 0.025 0.000 1.012 39 S HN 0.539 nan 8.310 nan 0.000 0.550 40 K N 0.409 120.817 120.400 0.013 0.000 2.542 40 K HA 0.356 4.676 4.320 0.000 0.000 0.259 40 K C -1.756 174.770 176.600 -0.123 0.000 0.932 40 K CA -0.681 55.553 56.287 -0.088 0.000 0.820 40 K CB 1.333 33.748 32.500 -0.142 0.000 1.345 40 K HN 0.839 nan 8.250 nan 0.000 0.432 41 K N 3.154 123.419 120.400 -0.226 0.000 2.293 41 K HA 0.315 4.635 4.320 0.000 0.000 0.267 41 K C -1.169 175.297 176.600 -0.222 0.000 1.010 41 K CA -0.754 55.441 56.287 -0.154 0.000 0.875 41 K CB 0.825 33.239 32.500 -0.143 0.000 1.106 41 K HN 0.272 nan 8.250 nan 0.000 0.450 42 Y N 1.601 121.868 120.300 -0.054 0.000 2.457 42 Y HA 0.348 4.898 4.550 0.000 0.000 0.333 42 Y C 0.135 176.057 175.900 0.035 0.000 1.119 42 Y CA -1.215 56.890 58.100 0.008 0.000 1.143 42 Y CB 1.409 39.827 38.460 -0.071 0.000 1.230 42 Y HN 0.347 nan 8.280 nan 0.000 0.469 43 L N 3.019 124.400 121.223 0.263 0.000 2.264 43 L HA 0.620 4.960 4.340 0.000 0.000 0.287 43 L C 0.082 177.082 176.870 0.217 0.000 1.039 43 L CA -0.576 54.371 54.840 0.179 0.000 0.829 43 L CB 0.353 42.492 42.059 0.134 0.000 1.211 43 L HN 0.744 nan 8.230 nan 0.000 0.427 44 A N 2.117 125.032 122.820 0.158 0.000 2.269 44 A HA 0.489 4.809 4.320 0.000 0.000 0.319 44 A C -0.947 176.719 177.584 0.136 0.000 1.110 44 A CA -0.408 51.717 52.037 0.147 0.000 0.847 44 A CB 0.632 19.656 19.000 0.041 0.000 1.161 44 A HN 0.726 nan 8.150 nan 0.000 0.497 45 H N 0.293 119.387 119.070 0.039 0.000 2.541 45 H HA 0.468 5.024 4.556 0.000 0.000 0.316 45 H C -1.408 173.936 175.328 0.026 0.000 1.043 45 H CA -0.454 55.614 56.048 0.033 0.000 1.232 45 H CB 0.955 30.737 29.762 0.033 0.000 1.406 45 H HN 0.487 nan 8.280 nan 0.000 0.469 46 D N 7.638 127.715 120.400 -0.538 0.000 2.493 46 D HA 0.149 4.789 4.640 0.000 0.000 0.235 46 D C -1.826 174.192 176.300 -0.471 0.000 1.117 46 D CA -2.489 51.315 54.000 -0.326 0.000 0.930 46 D CB 1.336 42.120 40.800 -0.027 0.000 1.010 46 D HN 0.399 nan 8.370 nan 0.000 0.514 47 P HA -0.141 nan 4.420 nan 0.000 0.210 47 P C 1.074 178.358 177.300 -0.027 0.000 1.191 47 P CA 0.978 63.980 63.100 -0.164 0.000 0.917 47 P CB 0.525 32.275 31.700 0.085 0.000 0.778 48 E N -0.602 119.602 120.200 0.007 0.000 2.273 48 E HA -0.170 4.180 4.350 0.000 0.000 0.198 48 E C 0.171 176.763 176.600 -0.013 0.000 1.002 48 E CA 0.469 56.870 56.400 0.002 0.000 0.828 48 E CB -0.332 29.361 29.700 -0.012 0.000 0.747 48 E HN 0.236 nan 8.360 nan 0.000 0.491 49 E N 0.174 120.376 120.200 0.003 0.000 2.271 49 E HA -0.213 4.137 4.350 0.000 0.000 0.223 49 E C -0.159 176.421 176.600 -0.033 0.000 1.223 49 E CA 0.966 57.374 56.400 0.014 0.000 0.704 49 E CB -1.220 28.483 29.700 0.005 0.000 1.194 49 E HN 0.535 nan 8.360 nan 0.000 0.375 50 K N -0.236 120.091 120.400 -0.122 0.000 2.726 50 K HA 0.208 4.528 4.320 0.000 0.000 0.209 50 K C -0.506 175.733 176.600 -0.601 0.000 1.082 50 K CA -0.296 55.794 56.287 -0.328 0.000 1.081 50 K CB 0.346 32.617 32.500 -0.381 0.000 0.830 50 K HN 0.042 nan 8.250 nan 0.000 0.470 51 Y N 1.981 122.266 120.300 -0.025 0.000 2.327 51 Y HA 0.264 4.814 4.550 0.000 0.000 0.325 51 Y C -0.183 175.709 175.900 -0.013 0.000 0.999 51 Y CA -1.243 56.845 58.100 -0.020 0.000 1.195 51 Y CB 1.390 39.834 38.460 -0.026 0.000 1.132 51 Y HN 0.024 nan 8.280 nan 0.000 0.455 52 K N 2.789 123.248 120.400 0.098 0.000 2.419 52 K HA 0.510 4.830 4.320 0.000 0.000 0.246 52 K C -0.935 175.708 176.600 0.072 0.000 1.037 52 K CA -0.892 55.434 56.287 0.065 0.000 0.982 52 K CB 1.122 33.640 32.500 0.030 0.000 1.283 52 K HN 0.783 nan 8.250 nan 0.000 0.500 53 L N 0.136 121.391 121.223 0.054 0.000 2.319 53 L HA 0.358 4.698 4.340 0.000 0.000 0.280 53 L C 0.417 177.314 176.870 0.045 0.000 1.099 53 L CA 1.251 56.122 54.840 0.051 0.000 0.828 53 L CB 0.156 42.245 42.059 0.050 0.000 1.150 53 L HN 1.045 nan 8.230 nan 0.000 0.442 54 G N 2.582 111.408 108.800 0.044 0.000 2.157 54 G HA2 -0.166 3.794 3.960 0.000 0.000 0.118 54 G HA3 -0.166 3.794 3.960 0.000 0.000 0.118 54 G C -0.714 174.209 174.900 0.037 0.000 1.032 54 G CA -0.258 44.864 45.100 0.037 0.000 0.697 54 G HN 0.664 nan 8.290 nan 0.000 0.495 55 D N -0.622 119.803 120.400 0.043 0.000 2.269 55 D HA 0.631 5.271 4.640 0.000 0.000 0.244 55 D C -0.029 176.286 176.300 0.025 0.000 0.992 55 D CA -0.418 53.612 54.000 0.050 0.000 0.894 55 D CB 2.333 43.193 40.800 0.099 0.000 1.248 55 D HN 0.110 nan 8.370 nan 0.000 0.468 56 V N 2.152 122.079 119.914 0.022 0.000 2.284 56 V HA 0.365 4.485 4.120 0.000 0.000 0.274 56 V C 0.085 176.174 176.094 -0.010 0.000 1.023 56 V CA -0.612 61.687 62.300 -0.002 0.000 0.808 56 V CB 0.657 32.480 31.823 0.000 0.000 1.035 56 V HN 0.464 nan 8.190 nan 0.000 0.445 57 V N 1.773 121.661 119.914 -0.044 0.000 3.234 57 V HA 0.688 4.808 4.120 0.000 0.000 0.317 57 V C -0.272 175.764 176.094 -0.097 0.000 1.147 57 V CA -1.030 61.225 62.300 -0.075 0.000 1.037 57 V CB 2.084 33.811 31.823 -0.159 0.000 1.148 57 V HN 0.700 nan 8.190 nan 0.000 0.455 58 E N 1.366 121.503 120.200 -0.106 0.000 2.113 58 E HA 0.514 4.864 4.350 0.000 0.000 0.273 58 E C -1.135 175.379 176.600 -0.143 0.000 0.924 58 E CA -0.585 55.749 56.400 -0.110 0.000 0.764 58 E CB 1.683 31.340 29.700 -0.072 0.000 1.104 58 E HN 0.447 nan 8.360 nan 0.000 0.406 59 I N 3.538 123.992 120.570 -0.194 0.000 2.488 59 I HA 0.419 4.589 4.170 0.000 0.000 0.299 59 I C 0.200 176.211 176.117 -0.175 0.000 0.984 59 I CA -0.639 60.531 61.300 -0.217 0.000 1.250 59 I CB 1.183 38.959 38.000 -0.372 0.000 1.389 59 I HN 0.591 nan 8.210 nan 0.000 0.488 60 I N 3.423 123.981 120.570 -0.020 0.000 2.689 60 I HA 0.289 4.459 4.170 0.000 0.000 0.299 60 I C 0.135 176.482 176.117 0.384 0.000 1.059 60 I CA -0.722 60.632 61.300 0.089 0.000 1.055 60 I CB 2.146 40.178 38.000 0.053 0.000 1.243 60 I HN 0.632 nan 8.210 nan 0.000 0.425 61 E N 4.402 124.814 120.200 0.353 0.000 2.415 61 E HA 0.195 4.545 4.350 0.000 0.000 0.260 61 E C -1.164 175.457 176.600 0.035 0.000 1.016 61 E CA 0.259 56.823 56.400 0.273 0.000 0.924 61 E CB 0.641 30.443 29.700 0.170 0.000 0.961 61 E HN 0.601 nan 8.360 nan 0.000 0.459 62 S N 3.423 119.040 115.700 -0.139 0.000 2.732 62 S HA 0.397 4.867 4.470 0.000 0.000 0.293 62 S C -0.799 173.711 174.600 -0.150 0.000 1.159 62 S CA -0.923 57.220 58.200 -0.095 0.000 0.847 62 S CB 1.398 64.581 63.200 -0.028 0.000 1.169 62 S HN 0.563 nan 8.310 nan 0.000 0.501 63 R N 1.465 121.908 120.500 -0.095 0.000 2.389 63 R HA 0.250 4.590 4.340 0.000 0.000 0.295 63 R C -2.704 173.530 176.300 -0.110 0.000 1.075 63 R CA -1.397 54.646 56.100 -0.094 0.000 1.005 63 R CB -0.128 30.133 30.300 -0.064 0.000 0.987 63 R HN 0.264 nan 8.270 nan 0.000 0.452 64 P HA -0.079 nan 4.420 nan 0.000 0.261 64 P C -0.035 177.210 177.300 -0.093 0.000 1.173 64 P CA 0.628 63.664 63.100 -0.107 0.000 0.760 64 P CB 0.366 32.013 31.700 -0.088 0.000 0.783 65 I N 0.532 121.046 120.570 -0.094 0.000 4.139 65 I HA 0.063 4.233 4.170 0.000 0.000 0.320 65 I C 0.744 176.816 176.117 -0.076 0.000 1.290 65 I CA 0.379 61.612 61.300 -0.112 0.000 1.253 65 I CB 0.324 38.221 38.000 -0.171 0.000 1.122 65 I HN 0.421 nan 8.210 nan 0.000 0.421 66 S N -0.556 115.114 115.700 -0.049 0.000 2.656 66 S HA 0.303 4.773 4.470 0.000 0.000 0.265 66 S C -0.715 173.873 174.600 -0.020 0.000 1.132 66 S CA -0.998 57.186 58.200 -0.027 0.000 0.819 66 S CB 1.925 65.120 63.200 -0.009 0.000 1.119 66 S HN 0.033 nan 8.310 nan 0.000 0.476 67 K N 0.422 120.816 120.400 -0.011 0.000 2.285 67 K HA 0.169 4.489 4.320 0.000 0.000 0.255 67 K C 0.925 177.526 176.600 0.001 0.000 1.000 67 K CA 0.489 56.771 56.287 -0.008 0.000 0.887 67 K CB 0.110 32.609 32.500 -0.002 0.000 0.997 67 K HN 0.725 nan 8.250 nan 0.000 0.510 68 R N 0.134 120.636 120.500 0.004 0.000 3.736 68 R HA -0.337 4.003 4.340 0.000 0.000 0.347 68 R C -0.154 176.163 176.300 0.029 0.000 0.518 68 R CA 2.214 58.327 56.100 0.022 0.000 1.088 68 R CB -1.616 28.703 30.300 0.031 0.000 0.808 68 R HN 0.775 nan 8.270 nan 0.000 0.532 69 K N 2.390 122.819 120.400 0.048 0.000 2.359 69 K HA -0.169 4.151 4.320 0.000 0.000 0.256 69 K C -0.167 176.426 176.600 -0.012 0.000 1.194 69 K CA 1.224 57.549 56.287 0.062 0.000 1.234 69 K CB 0.131 32.668 32.500 0.060 0.000 0.776 69 K HN 0.253 nan 8.250 nan 0.000 0.504 70 R N 3.516 123.980 120.500 -0.060 0.000 2.569 70 R HA 0.266 4.606 4.340 0.000 0.000 0.429 70 R C -1.474 174.419 176.300 -0.678 0.000 0.994 70 R CA -0.228 55.679 56.100 -0.323 0.000 1.089 70 R CB 0.434 30.491 30.300 -0.405 0.000 1.420 70 R HN 0.363 nan 8.270 nan 0.000 0.615 71 F N -1.178 118.792 119.950 0.034 0.000 2.645 71 F HA 0.582 5.109 4.527 0.000 0.000 0.310 71 F C 0.179 175.990 175.800 0.018 0.000 1.102 71 F CA -0.861 57.141 58.000 0.003 0.000 0.952 71 F CB 1.684 40.666 39.000 -0.029 0.000 1.326 71 F HN -0.257 nan 8.300 nan 0.000 0.456 72 R N -0.137 120.496 120.500 0.221 0.000 2.930 72 R HA 0.842 5.182 4.340 0.000 0.000 0.257 72 R C -1.803 174.503 176.300 0.010 0.000 1.107 72 R CA -1.243 54.925 56.100 0.114 0.000 0.999 72 R CB 2.351 32.713 30.300 0.103 0.000 1.209 72 R HN 0.331 nan 8.270 nan 0.000 0.486 73 V N 3.207 123.073 119.914 -0.079 0.000 2.294 73 V HA 0.063 4.183 4.120 0.000 0.000 0.272 73 V C 1.186 177.202 176.094 -0.130 0.000 1.027 73 V CA -0.288 61.881 62.300 -0.219 0.000 0.823 73 V CB 1.015 32.491 31.823 -0.578 0.000 1.030 73 V HN 0.629 nan 8.190 nan 0.000 0.457 74 L N 5.589 126.766 121.223 -0.076 0.000 1.924 74 L HA -0.011 4.329 4.340 0.000 0.000 0.222 74 L C 1.242 178.124 176.870 0.020 0.000 1.081 74 L CA 2.219 57.049 54.840 -0.017 0.000 0.780 74 L CB -0.266 41.781 42.059 -0.020 0.000 0.891 74 L HN 0.898 nan 8.230 nan 0.000 0.434 75 R N -2.011 118.498 120.500 0.015 0.000 2.870 75 R HA 0.525 4.865 4.340 0.000 0.000 0.262 75 R C -1.249 175.111 176.300 0.100 0.000 1.112 75 R CA -0.941 55.222 56.100 0.106 0.000 0.976 75 R CB 0.796 31.145 30.300 0.081 0.000 1.261 75 R HN 0.042 nan 8.270 nan 0.000 0.453 76 L N 0.557 121.892 121.223 0.187 0.000 2.360 76 L HA 0.416 4.756 4.340 0.000 0.000 0.271 76 L C 0.090 177.003 176.870 0.071 0.000 1.057 76 L CA -0.231 54.702 54.840 0.156 0.000 0.803 76 L CB 2.121 44.313 42.059 0.221 0.000 1.207 76 L HN 0.679 nan 8.230 nan 0.000 0.445 77 V N 1.216 121.157 119.914 0.044 0.000 2.690 77 V HA 0.243 4.363 4.120 0.000 0.000 0.240 77 V C -0.180 175.929 176.094 0.025 0.000 1.078 77 V CA 0.845 63.159 62.300 0.023 0.000 1.102 77 V CB -0.293 31.535 31.823 0.008 0.000 0.800 77 V HN 0.905 nan 8.190 nan 0.000 0.479 78 E N -0.750 119.467 120.200 0.029 0.000 2.451 78 E HA 0.394 4.744 4.350 0.000 0.000 0.295 78 E C -1.038 175.579 176.600 0.029 0.000 0.966 78 E CA -0.311 56.103 56.400 0.024 0.000 0.808 78 E CB 1.505 31.214 29.700 0.015 0.000 1.242 78 E HN -0.001 nan 8.360 nan 0.000 0.412 79 S N 1.826 117.542 115.700 0.027 0.000 2.586 79 S HA 0.673 5.143 4.470 0.000 0.000 0.274 79 S C 0.499 175.111 174.600 0.020 0.000 1.281 79 S CA 0.781 58.997 58.200 0.028 0.000 1.035 79 S CB 0.760 63.971 63.200 0.020 0.000 0.962 79 S HN 1.369 nan 8.310 nan 0.000 0.512 80 G N 3.995 112.807 108.800 0.021 0.000 2.943 80 G HA2 -0.061 3.899 3.960 0.000 0.000 0.250 80 G HA3 -0.061 3.899 3.960 0.000 0.000 0.250 80 G C -0.399 174.511 174.900 0.016 0.000 0.996 80 G CA -0.718 44.393 45.100 0.017 0.000 1.248 80 G HN 0.594 nan 8.290 nan 0.000 0.589 81 R N 1.842 122.353 120.500 0.019 0.000 2.583 81 R HA 0.222 4.562 4.340 0.000 0.000 0.329 81 R C 1.718 178.032 176.300 0.023 0.000 1.166 81 R CA -0.693 55.418 56.100 0.018 0.000 1.264 81 R CB -0.181 30.129 30.300 0.016 0.000 1.324 81 R HN 0.502 nan 8.270 nan 0.000 0.684 82 M N 0.728 120.343 119.600 0.024 0.000 2.279 82 M HA -0.169 4.311 4.480 0.000 0.000 0.264 82 M C 1.649 177.967 176.300 0.030 0.000 1.062 82 M CA 1.769 57.086 55.300 0.029 0.000 1.099 82 M CB -0.414 32.201 32.600 0.024 0.000 1.394 82 M HN 0.253 nan 8.290 nan 0.000 0.426 83 D N 0.761 121.176 120.400 0.024 0.000 2.117 83 D HA -0.187 4.453 4.640 0.000 0.000 0.197 83 D C 1.932 178.251 176.300 0.031 0.000 0.987 83 D CA 1.226 55.240 54.000 0.023 0.000 0.829 83 D CB -0.780 40.030 40.800 0.015 0.000 0.961 83 D HN 0.371 nan 8.370 nan 0.000 0.460 84 L N 0.639 121.881 121.223 0.032 0.000 2.131 84 L HA -0.121 4.219 4.340 0.000 0.000 0.210 84 L C 2.763 179.674 176.870 0.069 0.000 1.092 84 L CA 0.663 55.526 54.840 0.039 0.000 0.759 84 L CB -0.378 41.696 42.059 0.024 0.000 0.903 84 L HN -0.003 nan 8.230 nan 0.000 0.435 85 V N -0.749 119.209 119.914 0.073 0.000 2.809 85 V HA -0.144 3.976 4.120 0.000 0.000 0.256 85 V C 2.424 178.595 176.094 0.128 0.000 1.080 85 V CA 1.138 63.510 62.300 0.120 0.000 1.102 85 V CB -0.421 31.458 31.823 0.093 0.000 0.705 85 V HN 0.388 nan 8.190 nan 0.000 0.475 86 E N 0.435 120.678 120.200 0.073 0.000 2.008 86 E HA -0.133 4.217 4.350 0.000 0.000 0.191 86 E C 2.268 178.889 176.600 0.035 0.000 0.986 86 E CA 0.830 57.254 56.400 0.039 0.000 0.807 86 E CB -0.419 29.293 29.700 0.020 0.000 0.766 86 E HN 0.367 nan 8.360 nan 0.000 0.450 87 K N 0.769 121.195 120.400 0.043 0.000 2.107 87 K HA -0.217 4.103 4.320 0.000 0.000 0.211 87 K C 2.148 178.785 176.600 0.061 0.000 1.049 87 K CA 1.279 57.588 56.287 0.036 0.000 0.927 87 K CB -1.052 31.474 32.500 0.043 0.000 0.714 87 K HN 0.248 nan 8.250 nan 0.000 0.452 88 Y N 1.577 121.866 120.300 -0.019 0.000 2.062 88 Y HA -0.169 4.381 4.550 0.000 0.000 0.272 88 Y C 2.230 178.114 175.900 -0.027 0.000 1.117 88 Y CA 1.282 59.372 58.100 -0.017 0.000 1.095 88 Y CB -0.850 37.611 38.460 0.002 0.000 0.985 88 Y HN -0.078 nan 8.280 nan 0.000 0.479 89 L N -0.098 120.991 121.223 -0.224 0.000 2.064 89 L HA -0.409 3.931 4.340 0.000 0.000 0.234 89 L C 2.462 179.173 176.870 -0.265 0.000 1.103 89 L CA 2.136 56.801 54.840 -0.291 0.000 0.824 89 L CB -1.187 40.816 42.059 -0.094 0.000 0.919 89 L HN 0.352 nan 8.230 nan 0.000 0.447 90 I N -0.396 120.078 120.570 -0.160 0.000 2.053 90 I HA -0.383 3.787 4.170 0.000 0.000 0.236 90 I C 2.658 178.642 176.117 -0.220 0.000 1.038 90 I CA 2.011 63.224 61.300 -0.146 0.000 1.304 90 I CB -1.505 36.439 38.000 -0.093 0.000 1.023 90 I HN 0.414 nan 8.210 nan 0.000 0.395 91 R N 0.719 121.080 120.500 -0.233 0.000 2.159 91 R HA -0.262 4.078 4.340 0.000 0.000 0.252 91 R C 2.527 178.466 176.300 -0.603 0.000 1.144 91 R CA 2.347 58.238 56.100 -0.348 0.000 0.961 91 R CB -0.315 29.839 30.300 -0.243 0.000 0.877 91 R HN 0.293 nan 8.270 nan 0.000 0.444 92 R N -0.214 119.986 120.500 -0.501 0.000 2.070 92 R HA -0.210 4.130 4.340 0.000 0.000 0.232 92 R C 2.496 178.659 176.300 -0.229 0.000 1.138 92 R CA 2.038 57.922 56.100 -0.361 0.000 0.936 92 R CB -0.353 29.759 30.300 -0.312 0.000 0.839 92 R HN 0.269 nan 8.270 nan 0.000 0.429 93 Q N 0.811 120.491 119.800 -0.200 0.000 2.197 93 Q HA -0.213 4.127 4.340 0.000 0.000 0.211 93 Q C 1.347 177.288 176.000 -0.099 0.000 0.993 93 Q CA 2.025 57.759 55.803 -0.115 0.000 0.883 93 Q CB -0.241 28.433 28.738 -0.107 0.000 0.916 93 Q HN 0.330 nan 8.270 nan 0.000 0.418 94 N N -1.172 117.422 118.700 -0.176 0.000 2.396 94 N HA -0.109 4.631 4.740 0.000 0.000 0.180 94 N C 1.100 176.571 175.510 -0.064 0.000 1.028 94 N CA 0.712 53.682 53.050 -0.133 0.000 0.893 94 N CB -0.232 38.153 38.487 -0.169 0.000 0.967 94 N HN 0.334 nan 8.380 nan 0.000 0.440 95 Y N 2.173 122.452 120.300 -0.035 0.000 2.228 95 Y HA -0.170 4.380 4.550 0.000 0.000 0.285 95 Y C 2.144 178.033 175.900 -0.020 0.000 1.178 95 Y CA 0.742 58.827 58.100 -0.025 0.000 1.202 95 Y CB -0.490 37.953 38.460 -0.029 0.000 0.974 95 Y HN 0.214 nan 8.280 nan 0.000 0.527 96 E N -0.706 119.571 120.200 0.129 0.000 2.265 96 E HA -0.134 4.216 4.350 0.000 0.000 0.196 96 E C 1.679 178.308 176.600 0.048 0.000 0.996 96 E CA 1.247 57.688 56.400 0.069 0.000 0.832 96 E CB -0.251 29.472 29.700 0.038 0.000 0.756 96 E HN 0.463 nan 8.360 nan 0.000 0.491 97 S N -0.027 115.698 115.700 0.042 0.000 2.679 97 S HA 0.167 4.637 4.470 0.000 0.000 0.233 97 S C 0.987 175.609 174.600 0.037 0.000 0.951 97 S CA -0.097 58.119 58.200 0.026 0.000 0.973 97 S CB 0.072 63.276 63.200 0.008 0.000 0.778 97 S HN 0.122 nan 8.310 nan 0.000 0.477 98 L N 1.807 123.066 121.223 0.060 0.000 3.289 98 L HA 0.320 4.660 4.340 0.000 0.000 0.291 98 L C 0.593 177.491 176.870 0.047 0.000 1.279 98 L CA -0.267 54.610 54.840 0.062 0.000 1.025 98 L CB 0.427 42.549 42.059 0.104 0.000 1.413 98 L HN 0.431 nan 8.230 nan 0.000 0.593 99 S N -0.617 115.104 115.700 0.034 0.000 2.623 99 S HA 0.604 5.074 4.470 0.000 0.000 0.287 99 S C 0.094 174.702 174.600 0.014 0.000 1.123 99 S CA -0.591 57.622 58.200 0.021 0.000 1.016 99 S CB 1.475 64.686 63.200 0.018 0.000 1.233 99 S HN 0.226 nan 8.310 nan 0.000 0.512 100 K N -0.364 120.042 120.400 0.009 0.000 3.542 100 K HA 0.568 4.888 4.320 0.000 0.000 0.161 100 K C -0.309 176.293 176.600 0.004 0.000 1.001 100 K CA -0.049 56.242 56.287 0.007 0.000 0.817 100 K CB 0.533 33.036 32.500 0.006 0.000 0.742 100 K HN 0.901 nan 8.250 nan 0.000 0.466 101 R N 0.000 120.503 120.500 0.004 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 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