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 2vy9_1_A DATA FIRST_RESID 6 DATA SEQUENCE PILKVDDYWV VAIEETLHDQ SVIQFKEELL HNITGVAGKG LVIDISALEV DATA SEQUENCE VDSFVTRVLI EISRLAELLG LPFVLTGIKP AVAITLTEXG LDLRGXATAL DATA SEQUENCE NLQKGLDKLK NLAR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.380 177.300 0.134 0.000 1.155 6 P CA 0.000 63.155 63.100 0.091 0.000 0.800 6 P CB 0.000 31.733 31.700 0.054 0.000 0.726 7 I N 3.782 124.446 120.570 0.155 0.000 2.437 7 I HA 0.359 4.529 4.170 0.001 0.000 0.279 7 I C 0.204 176.454 176.117 0.221 0.000 1.028 7 I CA -0.836 60.585 61.300 0.201 0.000 1.142 7 I CB 0.988 39.089 38.000 0.169 0.000 1.266 7 I HN 0.226 nan 8.210 nan 0.000 0.461 8 L N 4.013 125.368 121.223 0.220 0.000 2.397 8 L HA 0.799 5.139 4.340 0.001 0.000 0.266 8 L C -0.425 176.583 176.870 0.230 0.000 1.040 8 L CA -0.815 54.143 54.840 0.196 0.000 0.800 8 L CB 0.602 42.737 42.059 0.126 0.000 1.324 8 L HN 0.277 nan 8.230 nan 0.000 0.469 9 K N -0.092 120.382 120.400 0.124 0.000 2.541 9 K HA 0.735 5.055 4.320 0.001 0.000 0.250 9 K C -1.937 174.671 176.600 0.013 0.000 0.950 9 K CA -0.376 55.919 56.287 0.014 0.000 0.805 9 K CB 1.748 34.212 32.500 -0.060 0.000 1.166 9 K HN 0.570 nan 8.250 nan 0.000 0.430 10 V N 3.434 123.368 119.914 0.033 0.000 2.487 10 V HA 0.306 4.427 4.120 0.001 0.000 0.298 10 V C -0.642 175.502 176.094 0.083 0.000 1.028 10 V CA -0.929 61.402 62.300 0.052 0.000 0.860 10 V CB 1.641 33.504 31.823 0.066 0.000 0.991 10 V HN 0.946 nan 8.190 nan 0.000 0.427 11 D N 3.339 123.766 120.400 0.045 0.000 2.692 11 D HA -0.210 4.431 4.640 0.001 0.000 0.233 11 D C 0.639 176.931 176.300 -0.014 0.000 1.172 11 D CA 1.411 55.445 54.000 0.056 0.000 0.636 11 D CB -0.809 40.074 40.800 0.139 0.000 1.028 11 D HN 0.954 nan 8.370 nan 0.000 0.419 12 D N -2.833 117.467 120.400 -0.167 0.000 2.946 12 D HA -0.264 4.377 4.640 0.001 0.000 0.202 12 D C -0.135 175.795 176.300 -0.617 0.000 1.068 12 D CA 1.007 54.764 54.000 -0.406 0.000 1.011 12 D CB -1.310 39.237 40.800 -0.421 0.000 1.105 12 D HN 0.518 nan 8.370 nan 0.000 0.425 13 Y N -0.472 119.670 120.300 -0.264 0.000 2.342 13 Y HA 0.333 4.883 4.550 0.000 0.000 0.334 13 Y C 0.849 176.644 175.900 -0.175 0.000 1.067 13 Y CA -0.833 57.150 58.100 -0.196 0.000 1.128 13 Y CB 0.712 39.146 38.460 -0.044 0.000 1.200 13 Y HN -0.148 nan 8.280 nan 0.000 0.464 14 W N 3.684 125.098 121.300 0.190 0.000 2.266 14 W HA 0.399 5.059 4.660 0.000 0.000 0.317 14 W C -0.913 175.706 176.519 0.167 0.000 1.310 14 W CA -0.611 56.821 57.345 0.145 0.000 1.207 14 W CB 1.009 30.532 29.460 0.105 0.000 1.199 14 W HN 0.108 nan 8.180 nan 0.000 0.544 15 V N 4.751 124.884 119.914 0.365 0.000 2.444 15 V HA 0.420 4.540 4.120 0.001 0.000 0.294 15 V C -0.238 175.996 176.094 0.233 0.000 1.022 15 V CA -0.838 61.613 62.300 0.252 0.000 0.850 15 V CB 1.735 33.659 31.823 0.169 0.000 0.992 15 V HN 0.214 nan 8.190 nan 0.000 0.426 16 V N 3.517 123.562 119.914 0.217 0.000 2.709 16 V HA 0.849 4.970 4.120 0.001 0.000 0.308 16 V C 0.025 176.180 176.094 0.102 0.000 1.062 16 V CA -0.650 61.759 62.300 0.181 0.000 0.901 16 V CB 2.051 34.044 31.823 0.283 0.000 1.003 16 V HN 0.953 nan 8.190 nan 0.000 0.425 17 A N 5.510 128.348 122.820 0.031 0.000 2.304 17 A HA 0.844 5.164 4.320 0.001 0.000 0.314 17 A C -0.641 176.883 177.584 -0.099 0.000 1.187 17 A CA -0.475 51.556 52.037 -0.010 0.000 0.810 17 A CB 0.494 19.495 19.000 0.001 0.000 1.183 17 A HN 0.787 nan 8.150 nan 0.000 0.487 18 I N 2.918 123.415 120.570 -0.121 0.000 2.325 18 I HA 0.225 4.395 4.170 0.001 0.000 0.291 18 I C 0.118 176.169 176.117 -0.110 0.000 1.019 18 I CA -0.284 60.897 61.300 -0.199 0.000 1.302 18 I CB 0.988 38.868 38.000 -0.200 0.000 1.401 18 I HN 0.600 nan 8.210 nan 0.000 0.485 19 E N 5.494 125.628 120.200 -0.110 0.000 2.250 19 E HA 0.273 4.623 4.350 0.001 0.000 0.265 19 E C -0.282 176.284 176.600 -0.057 0.000 1.033 19 E CA -0.782 55.579 56.400 -0.065 0.000 0.888 19 E CB 0.919 30.586 29.700 -0.054 0.000 1.151 19 E HN 0.364 nan 8.360 nan 0.000 0.412 20 E N 0.957 121.133 120.200 -0.039 0.000 2.465 20 E HA -0.002 4.349 4.350 0.001 0.000 0.260 20 E C 0.006 176.581 176.600 -0.041 0.000 0.980 20 E CA 0.528 56.906 56.400 -0.036 0.000 0.927 20 E CB 0.639 30.321 29.700 -0.030 0.000 0.934 20 E HN 0.279 nan 8.360 nan 0.000 0.459 21 T N 1.969 116.497 114.554 -0.044 0.000 2.937 21 T HA 0.526 4.876 4.350 0.001 0.000 0.283 21 T C 0.774 175.435 174.700 -0.064 0.000 1.012 21 T CA -0.537 61.535 62.100 -0.046 0.000 0.997 21 T CB 0.498 69.340 68.868 -0.043 0.000 1.136 21 T HN 0.384 nan 8.240 nan 0.000 0.551 22 L N 0.823 122.007 121.223 -0.065 0.000 3.298 22 L HA 0.478 4.818 4.340 0.001 0.000 0.296 22 L C -0.372 176.341 176.870 -0.261 0.000 1.237 22 L CA -0.110 54.650 54.840 -0.135 0.000 1.038 22 L CB 0.310 42.319 42.059 -0.083 0.000 1.423 22 L HN 0.673 nan 8.230 nan 0.000 0.605 23 H N -2.010 117.001 119.070 -0.099 0.000 2.935 23 H HA 0.069 4.625 4.556 0.000 0.000 0.297 23 H C -0.404 174.783 175.328 -0.235 0.000 1.423 23 H CA -0.449 55.518 56.048 -0.135 0.000 1.161 23 H CB 1.214 30.920 29.762 -0.094 0.000 1.841 23 H HN -0.032 nan 8.280 nan 0.000 0.506 24 D N -0.019 120.272 120.400 -0.181 0.000 2.216 24 D HA -0.165 4.475 4.640 0.001 0.000 0.208 24 D C 1.562 177.656 176.300 -0.343 0.000 0.960 24 D CA 1.115 54.716 54.000 -0.665 0.000 0.861 24 D CB -0.236 40.016 40.800 -0.914 0.000 0.985 24 D HN 0.740 nan 8.370 nan 0.000 0.493 25 Q N 1.008 120.740 119.800 -0.113 0.000 2.376 25 Q HA -0.125 4.215 4.340 0.001 0.000 0.211 25 Q C 1.387 177.406 176.000 0.031 0.000 0.986 25 Q CA 1.587 57.381 55.803 -0.015 0.000 0.886 25 Q CB -0.437 28.258 28.738 -0.072 0.000 0.927 25 Q HN 0.174 nan 8.270 nan 0.000 0.457 26 S N 0.457 116.174 115.700 0.027 0.000 2.406 26 S HA -0.038 4.433 4.470 0.001 0.000 0.224 26 S C 1.889 176.584 174.600 0.159 0.000 1.030 26 S CA 0.659 58.903 58.200 0.072 0.000 0.958 26 S CB 0.027 63.258 63.200 0.052 0.000 0.811 26 S HN 0.276 nan 8.310 nan 0.000 0.489 27 V N 2.122 122.153 119.914 0.195 0.000 2.667 27 V HA -0.020 4.100 4.120 0.001 0.000 0.252 27 V C 1.747 178.100 176.094 0.432 0.000 1.065 27 V CA 1.200 63.741 62.300 0.401 0.000 1.083 27 V CB -0.440 31.717 31.823 0.556 0.000 0.692 27 V HN 0.450 nan 8.190 nan 0.000 0.468 28 I N -0.565 120.227 120.570 0.369 0.000 2.286 28 I HA -0.229 3.941 4.170 0.001 0.000 0.245 28 I C 2.468 178.651 176.117 0.109 0.000 1.104 28 I CA 1.608 63.041 61.300 0.222 0.000 1.397 28 I CB -0.383 37.749 38.000 0.221 0.000 1.072 28 I HN 0.313 nan 8.210 nan 0.000 0.417 29 Q N 0.690 120.560 119.800 0.117 0.000 2.084 29 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 29 Q C 2.174 178.223 176.000 0.083 0.000 0.978 29 Q CA 1.984 57.829 55.803 0.071 0.000 0.844 29 Q CB -0.163 28.616 28.738 0.068 0.000 0.898 29 Q HN 0.517 nan 8.270 nan 0.000 0.426 30 F N 0.955 120.920 119.950 0.024 0.000 2.113 30 F HA -0.095 4.432 4.527 0.001 0.000 0.297 30 F C 2.030 177.826 175.800 -0.006 0.000 1.103 30 F CA 1.565 59.573 58.000 0.013 0.000 1.248 30 F CB -0.307 38.712 39.000 0.033 0.000 0.999 30 F HN -0.097 nan 8.300 nan 0.000 0.475 31 K N 0.608 120.723 120.400 -0.475 0.000 2.032 31 K HA -0.227 4.093 4.320 0.001 0.000 0.209 31 K C 2.032 178.408 176.600 -0.373 0.000 1.048 31 K CA 2.137 58.095 56.287 -0.549 0.000 0.927 31 K CB -0.359 32.015 32.500 -0.210 0.000 0.712 31 K HN 0.448 nan 8.250 nan 0.000 0.441 32 E N 0.223 120.302 120.200 -0.201 0.000 2.110 32 E HA -0.195 4.155 4.350 0.001 0.000 0.193 32 E C 2.045 178.560 176.600 -0.140 0.000 0.988 32 E CA 1.087 57.405 56.400 -0.137 0.000 0.804 32 E CB 0.044 29.699 29.700 -0.076 0.000 0.745 32 E HN 0.387 nan 8.360 nan 0.000 0.458 33 E N 0.583 120.687 120.200 -0.160 0.000 2.072 33 E HA -0.182 4.168 4.350 0.001 0.000 0.190 33 E C 2.159 178.658 176.600 -0.169 0.000 0.982 33 E CA 0.414 56.734 56.400 -0.134 0.000 0.803 33 E CB 0.081 29.735 29.700 -0.076 0.000 0.755 33 E HN 0.095 nan 8.360 nan 0.000 0.453 34 L N 1.162 122.184 121.223 -0.335 0.000 1.976 34 L HA -0.192 4.149 4.340 0.001 0.000 0.209 34 L C 2.254 178.888 176.870 -0.394 0.000 1.071 34 L CA 1.703 56.296 54.840 -0.412 0.000 0.746 34 L CB -0.637 41.037 42.059 -0.641 0.000 0.890 34 L HN 0.191 nan 8.230 nan 0.000 0.432 35 L N -0.680 120.335 121.223 -0.347 0.000 2.129 35 L HA -0.276 4.064 4.340 0.001 0.000 0.212 35 L C 2.743 179.485 176.870 -0.213 0.000 1.087 35 L CA 1.549 56.219 54.840 -0.283 0.000 0.757 35 L CB -1.174 40.752 42.059 -0.221 0.000 0.896 35 L HN 0.550 nan 8.230 nan 0.000 0.434 36 H N 0.966 119.894 119.070 -0.237 0.000 2.353 36 H HA -0.142 4.414 4.556 0.001 0.000 0.300 36 H C 1.848 177.060 175.328 -0.194 0.000 1.090 36 H CA 2.203 58.146 56.048 -0.174 0.000 1.327 36 H CB 0.073 29.757 29.762 -0.130 0.000 1.383 36 H HN 0.463 nan 8.280 nan 0.000 0.508 37 N N 0.619 119.232 118.700 -0.145 0.000 2.106 37 N HA -0.088 4.652 4.740 0.001 0.000 0.188 37 N C 2.295 177.503 175.510 -0.504 0.000 1.029 37 N CA 1.491 54.393 53.050 -0.248 0.000 0.848 37 N CB -0.080 38.223 38.487 -0.307 0.000 1.007 37 N HN 0.477 nan 8.380 nan 0.000 0.423 38 I N -0.806 119.269 120.570 -0.826 0.000 3.001 38 I HA -0.019 4.151 4.170 0.001 0.000 0.268 38 I C 1.275 177.209 176.117 -0.305 0.000 1.267 38 I CA 1.079 61.799 61.300 -0.967 0.000 1.472 38 I CB -0.493 36.965 38.000 -0.903 0.000 1.089 38 I HN 0.092 nan 8.210 nan 0.000 0.468 39 T N -2.869 111.535 114.554 -0.251 0.000 3.105 39 T HA 0.441 4.791 4.350 0.001 0.000 0.253 39 T C 1.300 175.921 174.700 -0.132 0.000 1.047 39 T CA 0.171 62.181 62.100 -0.150 0.000 0.944 39 T CB 0.460 69.231 68.868 -0.163 0.000 1.016 39 T HN 0.410 nan 8.240 nan 0.000 0.544 40 G N 0.931 109.658 108.800 -0.123 0.000 2.765 40 G HA2 0.422 4.382 3.960 0.001 0.000 0.218 40 G HA3 0.422 4.382 3.960 0.001 0.000 0.218 40 G C -0.006 174.898 174.900 0.008 0.000 1.271 40 G CA 0.116 45.149 45.100 -0.111 0.000 0.865 40 G HN 0.439 nan 8.290 nan 0.000 0.604 41 V N 1.023 121.004 119.914 0.111 0.000 2.630 41 V HA 0.725 4.846 4.120 0.001 0.000 0.305 41 V C 0.330 176.547 176.094 0.204 0.000 1.046 41 V CA -0.671 61.704 62.300 0.125 0.000 0.934 41 V CB 1.431 33.323 31.823 0.114 0.000 1.003 41 V HN 0.646 nan 8.190 nan 0.000 0.451 42 A N 3.963 126.837 122.820 0.088 0.000 2.531 42 A HA 0.600 4.920 4.320 0.001 0.000 0.236 42 A C 0.470 178.007 177.584 -0.079 0.000 1.062 42 A CA 0.703 52.773 52.037 0.055 0.000 0.760 42 A CB -0.136 18.854 19.000 -0.017 0.000 0.995 42 A HN 1.470 nan 8.150 nan 0.000 0.501 43 G N 0.302 109.033 108.800 -0.114 0.000 2.574 43 G HA2 0.514 4.475 3.960 0.001 0.000 0.299 43 G HA3 0.514 4.475 3.960 0.001 0.000 0.299 43 G C 0.120 174.818 174.900 -0.336 0.000 1.298 43 G CA -0.647 44.078 45.100 -0.625 0.000 0.952 43 G HN 0.649 nan 8.290 nan 0.000 0.477 44 K N -0.587 119.488 120.400 -0.542 0.000 2.379 44 K HA 0.346 4.667 4.320 0.001 0.000 0.194 44 K C 0.956 177.399 176.600 -0.261 0.000 1.031 44 K CA 0.707 56.694 56.287 -0.500 0.000 1.037 44 K CB 0.564 32.508 32.500 -0.926 0.000 0.824 44 K HN 0.735 nan 8.250 nan 0.000 0.516 45 G N 0.661 109.420 108.800 -0.069 0.000 2.322 45 G HA2 0.372 4.332 3.960 0.001 0.000 0.295 45 G HA3 0.372 4.332 3.960 0.001 0.000 0.295 45 G C -2.541 172.649 174.900 0.484 0.000 1.369 45 G CA -0.909 44.395 45.100 0.340 0.000 0.821 45 G HN -0.012 nan 8.290 nan 0.000 0.536 46 L N 0.337 121.854 121.223 0.490 0.000 2.505 46 L HA 0.830 5.170 4.340 0.001 0.000 0.266 46 L C -1.090 176.068 176.870 0.480 0.000 0.954 46 L CA -0.911 54.228 54.840 0.497 0.000 0.852 46 L CB 1.911 44.205 42.059 0.391 0.000 1.282 46 L HN 1.142 nan 8.230 nan 0.000 0.403 47 V N 6.611 126.753 119.914 0.379 0.000 2.495 47 V HA 0.693 4.813 4.120 0.001 0.000 0.298 47 V C -0.845 175.432 176.094 0.305 0.000 1.031 47 V CA -0.304 62.169 62.300 0.287 0.000 0.871 47 V CB 1.691 33.601 31.823 0.145 0.000 0.988 47 V HN 0.742 nan 8.190 nan 0.000 0.432 48 I N 5.198 125.960 120.570 0.320 0.000 2.466 48 I HA 0.461 4.631 4.170 0.001 0.000 0.289 48 I C -1.102 175.110 176.117 0.159 0.000 1.026 48 I CA -0.481 60.988 61.300 0.282 0.000 1.078 48 I CB 2.075 40.327 38.000 0.421 0.000 1.249 48 I HN 0.695 nan 8.210 nan 0.000 0.429 49 D N 6.308 126.770 120.400 0.103 0.000 2.303 49 D HA 0.449 5.090 4.640 0.001 0.000 0.236 49 D C 0.375 176.695 176.300 0.033 0.000 1.068 49 D CA -0.501 53.531 54.000 0.053 0.000 0.830 49 D CB 1.174 41.996 40.800 0.037 0.000 1.109 49 D HN 0.520 nan 8.370 nan 0.000 0.496 50 I N 1.214 121.800 120.570 0.027 0.000 3.877 50 I HA 0.211 4.382 4.170 0.001 0.000 0.332 50 I C 1.192 177.313 176.117 0.007 0.000 1.525 50 I CA -0.448 60.863 61.300 0.017 0.000 1.146 50 I CB 0.390 38.410 38.000 0.034 0.000 1.137 50 I HN 0.222 nan 8.210 nan 0.000 0.424 51 S N 1.509 117.211 115.700 0.004 0.000 2.442 51 S HA -0.062 4.409 4.470 0.001 0.000 0.236 51 S C 2.031 176.629 174.600 -0.004 0.000 1.007 51 S CA 0.897 59.097 58.200 -0.000 0.000 0.965 51 S CB -0.240 62.959 63.200 -0.001 0.000 0.773 51 S HN 0.601 nan 8.310 nan 0.000 0.504 52 A N 1.263 124.078 122.820 -0.008 0.000 2.066 52 A HA 0.341 4.661 4.320 0.001 0.000 0.218 52 A C 1.074 178.651 177.584 -0.011 0.000 1.157 52 A CA 0.332 52.362 52.037 -0.012 0.000 0.670 52 A CB -0.479 18.509 19.000 -0.020 0.000 0.804 52 A HN 0.574 nan 8.150 nan 0.000 0.453 53 L N 0.394 121.613 121.223 -0.007 0.000 2.315 53 L HA 0.172 4.512 4.340 0.001 0.000 0.283 53 L C 1.262 178.132 176.870 0.001 0.000 1.089 53 L CA -0.296 54.543 54.840 -0.002 0.000 0.833 53 L CB 1.175 43.238 42.059 0.006 0.000 1.170 53 L HN 0.360 nan 8.230 nan 0.000 0.442 54 E N 2.989 123.189 120.200 -0.001 0.000 2.170 54 E HA -0.015 4.335 4.350 0.001 0.000 0.191 54 E C -0.072 176.530 176.600 0.004 0.000 0.981 54 E CA 0.520 56.920 56.400 -0.000 0.000 0.830 54 E CB 0.597 30.295 29.700 -0.004 0.000 0.775 54 E HN 0.335 nan 8.360 nan 0.000 0.470 55 V N 0.190 120.108 119.914 0.007 0.000 3.007 55 V HA 0.493 4.613 4.120 0.001 0.000 0.311 55 V C -1.309 174.798 176.094 0.020 0.000 1.120 55 V CA -0.902 61.406 62.300 0.012 0.000 0.980 55 V CB 2.218 34.047 31.823 0.010 0.000 1.033 55 V HN -0.003 nan 8.190 nan 0.000 0.429 56 V N 2.413 122.344 119.914 0.029 0.000 2.347 56 V HA 0.575 4.695 4.120 0.001 0.000 0.280 56 V C -0.050 176.077 176.094 0.055 0.000 1.021 56 V CA -0.637 61.689 62.300 0.044 0.000 0.847 56 V CB 1.055 32.906 31.823 0.047 0.000 0.990 56 V HN 0.908 nan 8.190 nan 0.000 0.444 57 D N 3.605 124.049 120.400 0.072 0.000 2.368 57 D HA 0.080 4.720 4.640 0.001 0.000 0.240 57 D C 1.483 177.851 176.300 0.114 0.000 1.169 57 D CA 0.820 54.875 54.000 0.092 0.000 0.906 57 D CB 1.928 42.795 40.800 0.111 0.000 1.187 57 D HN 0.623 nan 8.370 nan 0.000 0.435 58 S N 1.819 117.586 115.700 0.112 0.000 2.400 58 S HA -0.203 4.267 4.470 0.001 0.000 0.232 58 S C 1.817 176.493 174.600 0.127 0.000 1.025 58 S CA 0.916 59.175 58.200 0.099 0.000 0.993 58 S CB -0.511 62.742 63.200 0.088 0.000 0.808 58 S HN 0.542 nan 8.310 nan 0.000 0.478 59 F N 1.316 121.285 119.950 0.030 0.000 2.098 59 F HA -0.013 4.515 4.527 0.001 0.000 0.294 59 F C 2.193 178.023 175.800 0.050 0.000 1.107 59 F CA 1.496 59.519 58.000 0.038 0.000 1.234 59 F CB -0.399 38.625 39.000 0.040 0.000 1.002 59 F HN 0.030 nan 8.300 nan 0.000 0.472 60 V N -0.674 119.424 119.914 0.306 0.000 2.515 60 V HA -0.270 3.850 4.120 0.001 0.000 0.250 60 V C 2.279 178.444 176.094 0.117 0.000 1.058 60 V CA 2.180 64.610 62.300 0.216 0.000 1.064 60 V CB -0.947 30.984 31.823 0.180 0.000 0.675 60 V HN 0.405 nan 8.190 nan 0.000 0.461 61 T N -0.115 114.493 114.554 0.090 0.000 2.607 61 T HA -0.259 4.091 4.350 0.001 0.000 0.267 61 T C 2.090 176.808 174.700 0.030 0.000 1.049 61 T CA 1.963 64.098 62.100 0.059 0.000 1.162 61 T CB -0.229 68.667 68.868 0.047 0.000 0.863 61 T HN 0.412 nan 8.240 nan 0.000 0.424 62 R N 0.156 120.645 120.500 -0.018 0.000 2.148 62 R HA 0.016 4.357 4.340 0.001 0.000 0.227 62 R C 2.451 178.713 176.300 -0.063 0.000 1.103 62 R CA 0.598 56.666 56.100 -0.053 0.000 0.983 62 R CB -0.430 29.812 30.300 -0.097 0.000 0.874 62 R HN 0.241 nan 8.270 nan 0.000 0.451 63 V N 1.394 121.266 119.914 -0.070 0.000 2.332 63 V HA -0.251 3.869 4.120 0.001 0.000 0.248 63 V C 2.207 178.313 176.094 0.021 0.000 1.055 63 V CA 1.699 63.976 62.300 -0.038 0.000 1.038 63 V CB -0.375 31.463 31.823 0.025 0.000 0.651 63 V HN 0.301 nan 8.190 nan 0.000 0.450 64 L N -0.893 120.379 121.223 0.082 0.000 2.093 64 L HA -0.153 4.187 4.340 0.001 0.000 0.208 64 L C 2.336 179.277 176.870 0.118 0.000 1.085 64 L CA 1.478 56.402 54.840 0.140 0.000 0.755 64 L CB -0.436 41.731 42.059 0.180 0.000 0.904 64 L HN 0.269 nan 8.230 nan 0.000 0.435 65 I N -0.331 120.280 120.570 0.068 0.000 2.226 65 I HA -0.278 3.893 4.170 0.001 0.000 0.245 65 I C 2.466 178.595 176.117 0.019 0.000 1.100 65 I CA 1.345 62.676 61.300 0.052 0.000 1.374 65 I CB -0.178 37.837 38.000 0.025 0.000 1.057 65 I HN 0.316 nan 8.210 nan 0.000 0.413 66 E N 0.820 121.008 120.200 -0.021 0.000 2.028 66 E HA -0.205 4.145 4.350 0.001 0.000 0.191 66 E C 2.310 178.856 176.600 -0.090 0.000 0.988 66 E CA 1.312 57.677 56.400 -0.058 0.000 0.799 66 E CB -0.119 29.531 29.700 -0.084 0.000 0.755 66 E HN 0.450 nan 8.360 nan 0.000 0.447 67 I N 1.245 121.739 120.570 -0.128 0.000 2.163 67 I HA -0.313 3.857 4.170 0.001 0.000 0.243 67 I C 2.795 178.735 176.117 -0.295 0.000 1.085 67 I CA 1.248 62.393 61.300 -0.258 0.000 1.347 67 I CB -0.316 37.480 38.000 -0.339 0.000 1.044 67 I HN 0.097 nan 8.210 nan 0.000 0.408 68 S N 0.685 116.320 115.700 -0.107 0.000 2.370 68 S HA -0.274 4.196 4.470 0.001 0.000 0.226 68 S C 2.222 176.864 174.600 0.071 0.000 1.033 68 S CA 1.723 60.009 58.200 0.143 0.000 1.011 68 S CB -0.217 63.220 63.200 0.395 0.000 0.852 68 S HN 0.298 nan 8.310 nan 0.000 0.457 69 R N 0.678 121.189 120.500 0.019 0.000 2.090 69 R HA 0.248 4.588 4.340 0.001 0.000 0.228 69 R C 2.274 178.560 176.300 -0.023 0.000 1.110 69 R CA 1.391 57.495 56.100 0.008 0.000 0.973 69 R CB -0.826 29.472 30.300 -0.003 0.000 0.869 69 R HN 0.522 nan 8.270 nan 0.000 0.440 70 L N -0.220 120.963 121.223 -0.067 0.000 2.093 70 L HA -0.044 4.296 4.340 0.001 0.000 0.208 70 L C 2.394 179.217 176.870 -0.078 0.000 1.085 70 L CA 1.292 56.081 54.840 -0.085 0.000 0.755 70 L CB -0.534 41.448 42.059 -0.128 0.000 0.904 70 L HN 0.312 nan 8.230 nan 0.000 0.435 71 A N -0.292 122.469 122.820 -0.099 0.000 1.969 71 A HA -0.249 4.071 4.320 0.001 0.000 0.218 71 A C 2.245 179.845 177.584 0.026 0.000 1.169 71 A CA 1.773 53.776 52.037 -0.056 0.000 0.635 71 A CB -0.424 18.522 19.000 -0.089 0.000 0.810 71 A HN 0.492 nan 8.150 nan 0.000 0.445 72 E N -0.103 120.122 120.200 0.042 0.000 2.072 72 E HA -0.127 4.223 4.350 0.001 0.000 0.191 72 E C 1.822 178.438 176.600 0.026 0.000 0.985 72 E CA 0.974 57.404 56.400 0.051 0.000 0.801 72 E CB -0.216 29.517 29.700 0.055 0.000 0.750 72 E HN 0.597 nan 8.360 nan 0.000 0.452 73 L N 0.532 121.759 121.223 0.006 0.000 2.201 73 L HA -0.111 4.229 4.340 0.001 0.000 0.212 73 L C 2.170 179.038 176.870 -0.004 0.000 1.105 73 L CA 0.578 55.416 54.840 -0.003 0.000 0.775 73 L CB -0.057 41.992 42.059 -0.016 0.000 0.913 73 L HN 0.259 nan 8.230 nan 0.000 0.440 74 L N -0.619 120.600 121.223 -0.007 0.000 2.558 74 L HA 0.148 4.488 4.340 0.001 0.000 0.225 74 L C 1.364 178.248 176.870 0.022 0.000 1.128 74 L CA 0.368 55.207 54.840 -0.002 0.000 0.868 74 L CB -0.437 41.612 42.059 -0.017 0.000 1.006 74 L HN 0.418 nan 8.230 nan 0.000 0.454 75 G N 1.559 110.378 108.800 0.032 0.000 2.249 75 G HA2 -0.300 3.660 3.960 0.001 0.000 0.273 75 G HA3 -0.300 3.660 3.960 0.001 0.000 0.273 75 G C -0.254 174.688 174.900 0.069 0.000 1.036 75 G CA 0.197 45.325 45.100 0.047 0.000 0.824 75 G HN 0.191 nan 8.290 nan 0.000 0.504 76 L N 0.934 122.209 121.223 0.086 0.000 2.265 76 L HA 0.669 5.009 4.340 0.001 0.000 0.289 76 L C -1.902 175.075 176.870 0.179 0.000 1.033 76 L CA -2.653 52.265 54.840 0.130 0.000 0.814 76 L CB 0.965 43.102 42.059 0.130 0.000 1.203 76 L HN -0.106 nan 8.230 nan 0.000 0.423 77 P HA 0.059 nan 4.420 nan 0.000 0.264 77 P C -1.527 175.975 177.300 0.336 0.000 1.183 77 P CA 0.443 63.679 63.100 0.226 0.000 0.763 77 P CB 0.146 31.978 31.700 0.220 0.000 0.807 78 F N 4.982 124.997 119.950 0.108 0.000 2.585 78 F HA 0.523 5.050 4.527 -0.000 0.000 0.319 78 F C -1.757 174.090 175.800 0.079 0.000 1.165 78 F CA -1.327 56.736 58.000 0.105 0.000 0.949 78 F CB 1.194 40.244 39.000 0.083 0.000 1.218 78 F HN 0.112 nan 8.300 nan 0.000 0.453 79 V N 7.760 127.573 119.914 -0.168 0.000 2.604 79 V HA 0.718 4.838 4.120 0.001 0.000 0.305 79 V C -1.898 173.937 176.094 -0.431 0.000 1.043 79 V CA -0.736 61.370 62.300 -0.324 0.000 0.888 79 V CB 1.874 33.634 31.823 -0.106 0.000 0.995 79 V HN 0.792 nan 8.190 nan 0.000 0.429 80 L N 6.395 127.348 121.223 -0.451 0.000 2.307 80 L HA 0.872 5.213 4.340 0.001 0.000 0.284 80 L C 0.169 176.969 176.870 -0.116 0.000 1.023 80 L CA 0.647 55.328 54.840 -0.265 0.000 0.810 80 L CB 1.840 43.733 42.059 -0.277 0.000 1.231 80 L HN 0.992 nan 8.230 nan 0.000 0.423 81 T N 0.416 114.945 114.554 -0.041 0.000 2.916 81 T HA 0.681 5.032 4.350 0.001 0.000 0.292 81 T C 0.486 175.181 174.700 -0.009 0.000 1.064 81 T CA -0.251 61.833 62.100 -0.026 0.000 1.011 81 T CB 1.572 70.432 68.868 -0.014 0.000 1.152 81 T HN 1.415 nan 8.240 nan 0.000 0.510 82 G N 1.024 109.818 108.800 -0.010 0.000 2.198 82 G HA2 -0.173 3.788 3.960 0.001 0.000 0.257 82 G HA3 -0.173 3.788 3.960 0.001 0.000 0.257 82 G C -0.025 174.873 174.900 -0.003 0.000 1.042 82 G CA 0.094 45.191 45.100 -0.005 0.000 0.791 82 G HN 1.016 nan 8.290 nan 0.000 0.502 83 I N 1.387 121.953 120.570 -0.008 0.000 2.312 83 I HA 0.259 4.430 4.170 0.001 0.000 0.291 83 I C 1.106 177.220 176.117 -0.005 0.000 1.031 83 I CA -0.717 60.580 61.300 -0.005 0.000 1.293 83 I CB 0.762 38.755 38.000 -0.011 0.000 1.403 83 I HN 0.229 nan 8.210 nan 0.000 0.484 84 K N 6.582 126.981 120.400 -0.002 0.000 2.202 84 K HA 0.357 4.677 4.320 0.001 0.000 0.264 84 K C -2.191 174.408 176.600 -0.002 0.000 1.010 84 K CA -1.477 54.809 56.287 -0.002 0.000 0.940 84 K CB 0.449 32.948 32.500 -0.001 0.000 0.983 84 K HN 0.132 nan 8.250 nan 0.000 0.475 85 P HA -0.258 nan 4.420 nan 0.000 0.217 85 P C 1.023 178.323 177.300 0.000 0.000 1.148 85 P CA 1.933 65.032 63.100 -0.002 0.000 0.834 85 P CB 0.014 31.712 31.700 -0.002 0.000 0.783 86 A N -0.559 122.262 122.820 0.001 0.000 1.854 86 A HA -0.105 4.215 4.320 0.001 0.000 0.214 86 A C 2.289 179.876 177.584 0.006 0.000 1.192 86 A CA 1.699 53.738 52.037 0.003 0.000 0.611 86 A CB -1.602 17.400 19.000 0.003 0.000 0.832 86 A HN 0.184 nan 8.150 nan 0.000 0.442 87 V N -0.466 119.452 119.914 0.007 0.000 3.141 87 V HA 0.063 4.183 4.120 0.001 0.000 0.265 87 V C 2.275 178.376 176.094 0.011 0.000 1.126 87 V CA 1.829 64.136 62.300 0.011 0.000 1.141 87 V CB -0.577 31.254 31.823 0.013 0.000 0.743 87 V HN 0.538 nan 8.190 nan 0.000 0.492 88 A N 1.089 123.913 122.820 0.007 0.000 1.968 88 A HA -0.009 4.311 4.320 0.001 0.000 0.217 88 A C 2.104 179.692 177.584 0.006 0.000 1.169 88 A CA 1.695 53.734 52.037 0.004 0.000 0.638 88 A CB -0.502 18.497 19.000 -0.001 0.000 0.812 88 A HN 0.835 nan 8.150 nan 0.000 0.446 89 I N -3.270 117.304 120.570 0.006 0.000 2.584 89 I HA -0.048 4.122 4.170 0.001 0.000 0.255 89 I C 2.271 178.394 176.117 0.010 0.000 1.145 89 I CA 1.815 63.119 61.300 0.007 0.000 1.462 89 I CB -0.971 37.032 38.000 0.005 0.000 1.102 89 I HN 0.238 nan 8.210 nan 0.000 0.433 90 T N 1.691 116.252 114.554 0.012 0.000 2.737 90 T HA -0.072 4.278 4.350 0.001 0.000 0.265 90 T C 2.014 176.726 174.700 0.019 0.000 1.038 90 T CA 1.489 63.599 62.100 0.016 0.000 1.144 90 T CB -0.479 68.400 68.868 0.019 0.000 0.866 90 T HN 0.410 nan 8.240 nan 0.000 0.434 91 L N 1.385 122.621 121.223 0.021 0.000 2.013 91 L HA -0.114 4.226 4.340 0.001 0.000 0.212 91 L C 3.212 180.095 176.870 0.020 0.000 1.073 91 L CA 2.182 57.037 54.840 0.025 0.000 0.753 91 L CB -1.036 41.039 42.059 0.026 0.000 0.890 91 L HN 0.548 nan 8.230 nan 0.000 0.432 92 T N -3.417 111.146 114.554 0.015 0.000 2.821 92 T HA -0.112 4.238 4.350 0.001 0.000 0.267 92 T C 0.976 175.684 174.700 0.012 0.000 1.046 92 T CA 0.325 62.432 62.100 0.012 0.000 1.139 92 T CB -0.236 68.637 68.868 0.008 0.000 0.871 92 T HN 0.283 nan 8.240 nan 0.000 0.454 96 L N 1.995 123.233 121.223 0.024 0.000 2.265 96 L HA 0.619 4.960 4.340 0.001 0.000 0.288 96 L C -0.546 176.338 176.870 0.022 0.000 1.058 96 L CA -0.753 54.106 54.840 0.032 0.000 0.809 96 L CB 1.329 43.413 42.059 0.042 0.000 1.179 96 L HN 0.024 nan 8.230 nan 0.000 0.429 97 D N 4.560 124.974 120.400 0.022 0.000 2.470 97 D HA 0.063 4.704 4.640 0.001 0.000 0.226 97 D C 1.042 177.345 176.300 0.004 0.000 1.196 97 D CA 0.277 54.285 54.000 0.013 0.000 0.979 97 D CB 0.311 41.120 40.800 0.015 0.000 1.059 97 D HN 0.625 nan 8.370 nan 0.000 0.515 98 L N 2.651 123.873 121.223 -0.002 0.000 2.217 98 L HA -0.022 4.319 4.340 0.001 0.000 0.211 98 L C 2.471 179.329 176.870 -0.020 0.000 1.107 98 L CA 0.442 55.273 54.840 -0.016 0.000 0.783 98 L CB -0.119 41.931 42.059 -0.014 0.000 0.919 98 L HN 0.360 nan 8.230 nan 0.000 0.442 99 R N 0.329 120.823 120.500 -0.010 0.000 2.073 99 R HA -0.033 4.308 4.340 0.001 0.000 0.229 99 R C 1.192 177.486 176.300 -0.010 0.000 1.120 99 R CA 0.917 57.011 56.100 -0.010 0.000 0.967 99 R CB -0.089 30.208 30.300 -0.005 0.000 0.862 99 R HN 0.313 nan 8.270 nan 0.000 0.436 103 T N -0.421 114.070 114.554 -0.105 0.000 2.907 103 T HA 1.011 5.362 4.350 0.001 0.000 0.292 103 T C -0.177 174.481 174.700 -0.070 0.000 1.043 103 T CA -0.137 61.901 62.100 -0.104 0.000 1.003 103 T CB 1.908 70.726 68.868 -0.083 0.000 1.084 103 T HN 2.347 nan 8.240 nan 0.000 0.483 104 A N 1.397 124.180 122.820 -0.062 0.000 2.587 104 A HA 0.719 5.040 4.320 0.001 0.000 0.293 104 A C 0.602 178.165 177.584 -0.034 0.000 1.087 104 A CA -0.797 51.213 52.037 -0.045 0.000 0.692 104 A CB 1.326 20.299 19.000 -0.046 0.000 1.291 104 A HN 0.950 nan 8.150 nan 0.000 0.407 105 L N 0.720 121.927 121.223 -0.027 0.000 2.083 105 L HA 0.020 4.360 4.340 0.001 0.000 0.209 105 L C 0.675 177.535 176.870 -0.016 0.000 1.083 105 L CA 2.943 57.771 54.840 -0.020 0.000 0.752 105 L CB -0.690 41.358 42.059 -0.017 0.000 0.899 105 L HN 1.020 nan 8.230 nan 0.000 0.433 106 N N -4.637 114.052 118.700 -0.017 0.000 3.449 106 N HA 0.125 4.865 4.740 0.001 0.000 0.312 106 N C 0.099 175.602 175.510 -0.012 0.000 1.582 106 N CA -0.166 52.877 53.050 -0.012 0.000 0.850 106 N CB -0.016 38.465 38.487 -0.009 0.000 1.822 106 N HN -0.159 nan 8.380 nan 0.000 0.577 107 L N -0.592 120.627 121.223 -0.005 0.000 2.056 107 L HA 0.095 4.436 4.340 0.001 0.000 0.207 107 L C 2.240 179.099 176.870 -0.018 0.000 1.078 107 L CA 2.051 56.890 54.840 -0.001 0.000 0.749 107 L CB -1.048 41.017 42.059 0.011 0.000 0.901 107 L HN 0.849 nan 8.230 nan 0.000 0.433 108 Q N -0.349 119.439 119.800 -0.020 0.000 2.079 108 Q HA -0.185 4.155 4.340 0.001 0.000 0.200 108 Q C 2.070 178.044 176.000 -0.044 0.000 0.974 108 Q CA 1.761 57.546 55.803 -0.031 0.000 0.840 108 Q CB -0.102 28.622 28.738 -0.023 0.000 0.898 108 Q HN 0.354 nan 8.270 nan 0.000 0.430 109 K N -0.558 119.820 120.400 -0.037 0.000 2.148 109 K HA -0.007 4.313 4.320 0.001 0.000 0.204 109 K C 1.986 178.553 176.600 -0.054 0.000 1.050 109 K CA 1.017 57.279 56.287 -0.042 0.000 0.942 109 K CB -0.467 32.013 32.500 -0.033 0.000 0.724 109 K HN 0.408 nan 8.250 nan 0.000 0.446 110 G N 1.927 110.696 108.800 -0.052 0.000 2.433 110 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 110 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 110 G C 1.671 176.509 174.900 -0.104 0.000 1.186 110 G CA 0.475 45.540 45.100 -0.059 0.000 0.779 110 G HN 0.112 nan 8.290 nan 0.000 0.543 111 L N 0.481 121.628 121.223 -0.128 0.000 2.012 111 L HA -0.108 4.233 4.340 0.001 0.000 0.210 111 L C 2.654 179.371 176.870 -0.254 0.000 1.073 111 L CA 1.421 56.114 54.840 -0.247 0.000 0.748 111 L CB -0.456 41.489 42.059 -0.189 0.000 0.891 111 L HN 0.118 nan 8.230 nan 0.000 0.431 112 D N -0.040 120.272 120.400 -0.147 0.000 2.123 112 D HA -0.223 4.417 4.640 0.001 0.000 0.196 112 D C 2.098 178.338 176.300 -0.100 0.000 0.992 112 D CA 1.255 55.189 54.000 -0.110 0.000 0.833 112 D CB -0.110 40.649 40.800 -0.068 0.000 0.954 112 D HN 0.250 nan 8.370 nan 0.000 0.455 113 K N 0.580 120.927 120.400 -0.088 0.000 2.026 113 K HA -0.108 4.213 4.320 0.001 0.000 0.208 113 K C 2.365 178.932 176.600 -0.054 0.000 1.048 113 K CA 0.714 56.965 56.287 -0.059 0.000 0.929 113 K CB -0.200 32.269 32.500 -0.050 0.000 0.713 113 K HN 0.102 nan 8.250 nan 0.000 0.439 114 L N 0.795 121.964 121.223 -0.090 0.000 2.012 114 L HA -0.233 4.107 4.340 0.001 0.000 0.210 114 L C 2.485 179.346 176.870 -0.015 0.000 1.073 114 L CA 1.632 56.445 54.840 -0.044 0.000 0.748 114 L CB -0.411 41.587 42.059 -0.102 0.000 0.891 114 L HN 0.187 nan 8.230 nan 0.000 0.431 115 K N -0.237 120.080 120.400 -0.138 0.000 2.097 115 K HA -0.136 4.184 4.320 0.001 0.000 0.206 115 K C 1.955 178.566 176.600 0.018 0.000 1.049 115 K CA 1.190 57.465 56.287 -0.021 0.000 0.933 115 K CB -0.135 32.317 32.500 -0.080 0.000 0.717 115 K HN 0.252 nan 8.250 nan 0.000 0.442 116 N N 0.804 119.499 118.700 -0.009 0.000 2.166 116 N HA -0.118 4.622 4.740 0.001 0.000 0.186 116 N C 1.622 177.143 175.510 0.018 0.000 1.019 116 N CA 1.108 54.159 53.050 0.002 0.000 0.856 116 N CB -0.069 38.411 38.487 -0.010 0.000 0.993 116 N HN 0.151 nan 8.380 nan 0.000 0.426 117 L N 0.112 121.352 121.223 0.028 0.000 2.395 117 L HA 0.082 4.422 4.340 0.001 0.000 0.218 117 L C 1.583 178.482 176.870 0.048 0.000 1.130 117 L CA 0.334 55.195 54.840 0.036 0.000 0.826 117 L CB -0.119 41.964 42.059 0.040 0.000 0.941 117 L HN 0.028 nan 8.230 nan 0.000 0.451 118 A N -0.308 122.552 122.820 0.066 0.000 2.370 118 A HA 0.252 4.572 4.320 0.001 0.000 0.238 118 A C 0.821 178.434 177.584 0.049 0.000 1.289 118 A CA -0.127 51.951 52.037 0.068 0.000 0.885 118 A CB -0.184 18.880 19.000 0.106 0.000 0.961 118 A HN 0.205 nan 8.150 nan 0.000 0.499 119 R N 0.000 120.522 120.500 0.037 0.000 2.786 119 R HA 0.000 4.340 4.340 0.001 0.000 0.208 119 R CA 0.000 56.116 56.100 0.026 0.000 0.921 119 R CB 0.000 30.313 30.300 0.022 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535