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 1tr0_1_T DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.009 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.873 68.868 0.007 0.000 0.612 4 R N 0.663 121.169 120.500 0.011 0.000 2.490 4 R HA 0.579 4.919 4.340 0.000 0.000 0.280 4 R C -0.450 175.859 176.300 0.015 0.000 1.077 4 R CA -0.604 55.504 56.100 0.013 0.000 1.065 4 R CB 0.460 30.771 30.300 0.017 0.000 1.003 4 R HN 0.669 nan 8.270 nan 0.000 0.470 5 T N 4.923 119.486 114.554 0.015 0.000 2.821 5 T HA 0.250 4.600 4.350 0.000 0.000 0.307 5 T C -1.814 172.900 174.700 0.024 0.000 1.034 5 T CA -1.331 60.780 62.100 0.018 0.000 0.953 5 T CB 1.001 69.877 68.868 0.015 0.000 0.968 5 T HN 0.460 nan 8.240 nan 0.000 0.462 6 P HA 0.315 nan 4.420 nan 0.000 0.272 6 P C -0.497 176.835 177.300 0.053 0.000 1.223 6 P CA -0.662 62.467 63.100 0.048 0.000 0.784 6 P CB 0.795 32.530 31.700 0.060 0.000 0.923 7 K N 2.094 122.531 120.400 0.061 0.000 2.262 7 K HA 0.300 4.620 4.320 0.000 0.000 0.282 7 K C -0.182 176.544 176.600 0.210 0.000 1.066 7 K CA -0.198 56.136 56.287 0.078 0.000 0.901 7 K CB -0.395 32.056 32.500 -0.082 0.000 1.089 7 K HN 0.377 nan 8.250 nan 0.000 0.476 8 L N 3.509 124.825 121.223 0.155 0.000 2.452 8 L HA 0.305 4.645 4.340 0.000 0.000 0.267 8 L C -0.223 176.720 176.870 0.121 0.000 1.188 8 L CA -0.900 54.011 54.840 0.118 0.000 0.821 8 L CB 1.031 43.114 42.059 0.041 0.000 1.102 8 L HN 0.272 nan 8.230 nan 0.000 0.470 9 V N 2.045 121.976 119.914 0.028 0.000 2.417 9 V HA 0.292 4.412 4.120 0.000 0.000 0.291 9 V C -0.078 175.956 176.094 -0.099 0.000 1.024 9 V CA -0.709 61.510 62.300 -0.134 0.000 0.861 9 V CB 1.656 33.368 31.823 -0.185 0.000 0.985 9 V HN 0.553 nan 8.190 nan 0.000 0.436 10 K N 3.727 123.932 120.400 -0.325 0.000 2.213 10 K HA 0.327 4.647 4.320 0.000 0.000 0.270 10 K C -0.402 176.009 176.600 -0.314 0.000 1.002 10 K CA -0.246 55.804 56.287 -0.395 0.000 0.868 10 K CB 0.454 32.483 32.500 -0.785 0.000 1.093 10 K HN 0.782 nan 8.250 nan 0.000 0.454 11 H N 3.502 122.506 119.070 -0.109 0.000 2.641 11 H HA 0.319 4.875 4.556 0.000 0.000 0.295 11 H C -1.004 174.363 175.328 0.065 0.000 1.070 11 H CA -0.394 55.658 56.048 0.006 0.000 1.257 11 H CB 0.764 30.610 29.762 0.140 0.000 1.393 11 H HN 0.545 nan 8.280 nan 0.000 0.464 12 T N 6.855 121.341 114.554 -0.114 0.000 2.758 12 T HA 0.208 4.558 4.350 0.000 0.000 0.285 12 T C -0.427 174.230 174.700 -0.072 0.000 0.981 12 T CA -0.617 61.470 62.100 -0.021 0.000 0.965 12 T CB 0.832 69.781 68.868 0.134 0.000 0.927 12 T HN 0.410 nan 8.240 nan 0.000 0.448 13 L N 5.743 127.003 121.223 0.062 0.000 2.305 13 L HA 0.611 4.951 4.340 0.000 0.000 0.284 13 L C -1.213 175.833 176.870 0.294 0.000 1.013 13 L CA -0.538 54.414 54.840 0.187 0.000 0.819 13 L CB 0.647 42.939 42.059 0.388 0.000 1.227 13 L HN 0.558 nan 8.230 nan 0.000 0.417 14 L N 4.711 126.009 121.223 0.126 0.000 2.295 14 L HA 0.722 5.062 4.340 0.000 0.000 0.285 14 L C 0.211 177.260 176.870 0.297 0.000 1.035 14 L CA -0.531 54.371 54.840 0.103 0.000 0.806 14 L CB 1.643 43.499 42.059 -0.338 0.000 1.214 14 L HN 0.739 nan 8.230 nan 0.000 0.426 15 T N 0.096 114.904 114.554 0.422 0.000 2.906 15 T HA 0.615 4.965 4.350 0.000 0.000 0.295 15 T C -0.659 174.116 174.700 0.125 0.000 1.075 15 T CA -0.972 61.267 62.100 0.231 0.000 1.005 15 T CB 2.686 71.493 68.868 -0.102 0.000 1.136 15 T HN 0.626 nan 8.240 nan 0.000 0.498 16 R N 0.955 121.358 120.500 -0.161 0.000 2.621 16 R HA 0.616 4.956 4.340 0.000 0.000 0.292 16 R C -1.484 174.575 176.300 -0.402 0.000 0.969 16 R CA -0.863 55.117 56.100 -0.200 0.000 0.887 16 R CB 1.277 31.465 30.300 -0.187 0.000 1.180 16 R HN 0.636 nan 8.270 nan 0.000 0.450 17 F N 2.423 122.359 119.950 -0.023 0.000 2.399 17 F HA 0.372 4.899 4.527 0.000 0.000 0.334 17 F C 0.760 176.525 175.800 -0.059 0.000 1.097 17 F CA -0.508 57.445 58.000 -0.078 0.000 1.076 17 F CB 1.097 40.057 39.000 -0.067 0.000 1.162 17 F HN 0.221 nan 8.300 nan 0.000 0.495 18 K N 2.010 122.460 120.400 0.083 0.000 2.527 18 K HA -0.078 4.242 4.320 0.000 0.000 0.278 18 K C 0.390 177.032 176.600 0.070 0.000 0.981 18 K CA 0.011 56.321 56.287 0.039 0.000 1.009 18 K CB 0.400 32.903 32.500 0.005 0.000 0.895 18 K HN 0.576 nan 8.250 nan 0.000 0.493 19 D N 2.398 122.824 120.400 0.043 0.000 2.158 19 D HA -0.207 4.433 4.640 0.000 0.000 0.197 19 D C 1.638 177.961 176.300 0.040 0.000 0.995 19 D CA 1.421 55.448 54.000 0.045 0.000 0.846 19 D CB 0.121 40.937 40.800 0.027 0.000 0.941 19 D HN 0.657 nan 8.370 nan 0.000 0.456 20 E N 0.613 120.831 120.200 0.030 0.000 2.427 20 E HA -0.109 4.241 4.350 0.000 0.000 0.196 20 E C 0.685 177.300 176.600 0.026 0.000 1.028 20 E CA 0.125 56.539 56.400 0.023 0.000 0.864 20 E CB 0.061 29.770 29.700 0.014 0.000 0.813 20 E HN 0.178 nan 8.360 nan 0.000 0.514 21 I N 3.748 124.340 120.570 0.037 0.000 2.556 21 I HA 0.018 4.188 4.170 0.000 0.000 0.284 21 I C 1.015 177.135 176.117 0.005 0.000 1.114 21 I CA 0.005 61.323 61.300 0.030 0.000 1.418 21 I CB 0.690 38.721 38.000 0.051 0.000 1.394 21 I HN -0.006 nan 8.210 nan 0.000 0.552 22 T N 3.765 118.317 114.554 -0.003 0.000 2.899 22 T HA 0.255 4.605 4.350 0.000 0.000 0.284 22 T C 1.314 175.992 174.700 -0.036 0.000 1.004 22 T CA -0.657 61.437 62.100 -0.009 0.000 1.043 22 T CB 1.719 70.585 68.868 -0.003 0.000 1.013 22 T HN 0.529 nan 8.240 nan 0.000 0.518 23 R N 0.783 121.273 120.500 -0.017 0.000 2.119 23 R HA -0.172 4.168 4.340 0.000 0.000 0.246 23 R C 1.876 178.164 176.300 -0.020 0.000 1.146 23 R CA 2.176 58.268 56.100 -0.013 0.000 0.962 23 R CB -0.779 29.533 30.300 0.019 0.000 0.863 23 R HN 0.851 nan 8.270 nan 0.000 0.442 24 E N 0.176 120.367 120.200 -0.015 0.000 2.077 24 E HA -0.158 4.192 4.350 0.000 0.000 0.193 24 E C 2.195 178.769 176.600 -0.043 0.000 0.989 24 E CA 1.267 57.654 56.400 -0.021 0.000 0.800 24 E CB -0.122 29.567 29.700 -0.018 0.000 0.746 24 E HN 0.440 nan 8.360 nan 0.000 0.452 25 Q N 0.007 119.784 119.800 -0.040 0.000 2.050 25 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 25 Q C 2.269 178.275 176.000 0.009 0.000 0.980 25 Q CA 1.222 57.006 55.803 -0.032 0.000 0.840 25 Q CB -0.175 28.593 28.738 0.051 0.000 0.898 25 Q HN 0.337 nan 8.270 nan 0.000 0.424 26 I N 0.945 121.471 120.570 -0.072 0.000 2.179 26 I HA -0.283 3.887 4.170 0.000 0.000 0.242 26 I C 1.638 177.733 176.117 -0.037 0.000 1.088 26 I CA 1.074 62.265 61.300 -0.181 0.000 1.357 26 I CB -0.259 37.436 38.000 -0.509 0.000 1.051 26 I HN 0.142 nan 8.210 nan 0.000 0.409 27 D N 0.793 121.178 120.400 -0.026 0.000 2.117 27 D HA -0.161 4.479 4.640 0.000 0.000 0.197 27 D C 1.937 178.236 176.300 -0.002 0.000 0.987 27 D CA 1.119 55.125 54.000 0.009 0.000 0.829 27 D CB -0.452 40.364 40.800 0.027 0.000 0.961 27 D HN 0.270 nan 8.370 nan 0.000 0.460 28 N N -0.210 118.461 118.700 -0.048 0.000 2.142 28 N HA -0.137 4.603 4.740 0.000 0.000 0.186 28 N C 1.858 177.314 175.510 -0.090 0.000 1.023 28 N CA 0.667 53.653 53.050 -0.106 0.000 0.852 28 N CB -0.497 37.863 38.487 -0.212 0.000 0.998 28 N HN 0.390 nan 8.380 nan 0.000 0.424 29 Y N 1.001 121.336 120.300 0.058 0.000 2.293 29 Y HA 0.036 4.586 4.550 0.000 0.000 0.291 29 Y C 2.248 178.202 175.900 0.091 0.000 1.137 29 Y CA 0.479 58.665 58.100 0.144 0.000 1.202 29 Y CB -0.011 38.623 38.460 0.290 0.000 0.990 29 Y HN 0.006 nan 8.280 nan 0.000 0.537 30 I N -0.211 120.453 120.570 0.156 0.000 2.353 30 I HA -0.295 3.875 4.170 0.000 0.000 0.248 30 I C 1.716 177.817 176.117 -0.027 0.000 1.119 30 I CA 0.838 62.139 61.300 0.003 0.000 1.417 30 I CB -0.380 37.495 38.000 -0.208 0.000 1.078 30 I HN 0.271 nan 8.210 nan 0.000 0.421 31 N N 1.129 119.830 118.700 0.001 0.000 2.104 31 N HA -0.194 4.546 4.740 0.000 0.000 0.190 31 N C 1.412 176.894 175.510 -0.047 0.000 1.024 31 N CA 1.488 54.537 53.050 -0.002 0.000 0.853 31 N CB -0.493 37.997 38.487 0.006 0.000 1.008 31 N HN 0.315 nan 8.380 nan 0.000 0.424 32 D N -0.223 120.163 120.400 -0.022 0.000 2.144 32 D HA -0.145 4.495 4.640 0.000 0.000 0.199 32 D C 1.791 177.885 176.300 -0.343 0.000 0.984 32 D CA 0.671 54.644 54.000 -0.046 0.000 0.834 32 D CB -0.426 40.492 40.800 0.196 0.000 0.955 32 D HN 0.436 nan 8.370 nan 0.000 0.465 33 Y N 1.143 121.020 120.300 -0.706 0.000 2.133 33 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 33 Y C 2.416 177.713 175.900 -1.006 0.000 1.134 33 Y CA 1.298 58.654 58.100 -1.240 0.000 1.133 33 Y CB 0.081 37.935 38.460 -1.010 0.000 0.987 33 Y HN -0.057 nan 8.280 nan 0.000 0.502 34 T N 0.272 114.503 114.554 -0.538 0.000 2.720 34 T HA -0.266 4.084 4.350 0.000 0.000 0.268 34 T C 1.436 175.960 174.700 -0.294 0.000 1.037 34 T CA 1.665 63.499 62.100 -0.443 0.000 1.144 34 T CB -0.621 68.244 68.868 -0.004 0.000 0.864 34 T HN 0.343 nan 8.240 nan 0.000 0.444 35 N N 0.878 119.452 118.700 -0.210 0.000 2.334 35 N HA -0.047 4.693 4.740 0.000 0.000 0.187 35 N C 1.572 176.988 175.510 -0.156 0.000 1.016 35 N CA 0.718 53.682 53.050 -0.143 0.000 0.879 35 N CB -0.524 37.901 38.487 -0.103 0.000 0.965 35 N HN 0.398 nan 8.380 nan 0.000 0.438 36 L N -0.251 120.829 121.223 -0.238 0.000 2.191 36 L HA -0.149 4.191 4.340 0.000 0.000 0.212 36 L C 2.195 179.016 176.870 -0.082 0.000 1.103 36 L CA 0.564 55.313 54.840 -0.151 0.000 0.769 36 L CB -0.451 41.520 42.059 -0.147 0.000 0.908 36 L HN 0.311 nan 8.230 nan 0.000 0.438 37 L N 0.086 121.227 121.223 -0.137 0.000 2.051 37 L HA -0.312 4.028 4.340 0.000 0.000 0.214 37 L C 2.242 179.090 176.870 -0.036 0.000 1.076 37 L CA 1.863 56.659 54.840 -0.074 0.000 0.758 37 L CB -0.319 41.706 42.059 -0.057 0.000 0.890 37 L HN 0.360 nan 8.230 nan 0.000 0.433 38 D N -0.577 119.799 120.400 -0.039 0.000 2.162 38 D HA -0.128 4.513 4.640 0.000 0.000 0.203 38 D C 2.200 178.492 176.300 -0.012 0.000 0.967 38 D CA 0.921 54.908 54.000 -0.022 0.000 0.840 38 D CB 0.107 40.893 40.800 -0.023 0.000 0.972 38 D HN 0.230 nan 8.370 nan 0.000 0.482 39 L N -0.216 120.997 121.223 -0.017 0.000 2.341 39 L HA 0.164 4.504 4.340 0.000 0.000 0.214 39 L C 0.489 177.370 176.870 0.019 0.000 1.115 39 L CA 0.360 55.196 54.840 -0.006 0.000 0.820 39 L CB 0.158 42.204 42.059 -0.022 0.000 0.944 39 L HN 0.012 nan 8.230 nan 0.000 0.452 40 I N 0.700 121.298 120.570 0.047 0.000 2.428 40 I HA 0.173 4.343 4.170 0.000 0.000 0.279 40 I C -1.609 174.567 176.117 0.099 0.000 1.040 40 I CA -1.610 59.753 61.300 0.106 0.000 1.171 40 I CB 1.552 39.689 38.000 0.229 0.000 1.312 40 I HN -0.200 nan 8.210 nan 0.000 0.470 41 P HA -0.164 nan 4.420 nan 0.000 0.219 41 P C 1.494 178.836 177.300 0.070 0.000 1.146 41 P CA 1.102 64.234 63.100 0.054 0.000 0.808 41 P CB 0.143 31.869 31.700 0.043 0.000 0.779 42 S N -2.181 113.599 115.700 0.133 0.000 2.489 42 S HA -0.002 4.468 4.470 0.000 0.000 0.228 42 S C 0.989 175.687 174.600 0.163 0.000 0.995 42 S CA 0.068 58.382 58.200 0.190 0.000 0.934 42 S CB -0.929 62.433 63.200 0.270 0.000 0.771 42 S HN 0.083 nan 8.310 nan 0.000 0.522 43 M N 1.882 121.505 119.600 0.038 0.000 2.188 43 M HA 0.227 4.707 4.480 0.000 0.000 0.354 43 M C 0.401 176.540 176.300 -0.269 0.000 1.342 43 M CA -0.278 54.797 55.300 -0.376 0.000 1.117 43 M CB 0.716 33.155 32.600 -0.268 0.000 1.670 43 M HN -0.065 nan 8.290 nan 0.000 0.466 44 K N 1.833 122.019 120.400 -0.357 0.000 2.276 44 K HA 0.202 4.522 4.320 0.000 0.000 0.198 44 K C 0.262 176.768 176.600 -0.157 0.000 1.052 44 K CA 0.561 56.733 56.287 -0.192 0.000 0.984 44 K CB 0.280 32.683 32.500 -0.161 0.000 0.836 44 K HN 0.797 nan 8.250 nan 0.000 0.490 45 S N -1.013 114.565 115.700 -0.203 0.000 2.588 45 S HA 0.652 5.122 4.470 0.000 0.000 0.269 45 S C -1.480 173.096 174.600 -0.040 0.000 1.157 45 S CA -0.993 57.148 58.200 -0.100 0.000 0.824 45 S CB 1.465 64.610 63.200 -0.092 0.000 1.126 45 S HN 0.061 nan 8.310 nan 0.000 0.464 46 F N 1.515 121.386 119.950 -0.131 0.000 2.607 46 F HA 0.637 5.164 4.527 0.000 0.000 0.322 46 F C -1.485 174.306 175.800 -0.015 0.000 1.176 46 F CA -0.281 57.660 58.000 -0.098 0.000 0.977 46 F CB 1.439 40.375 39.000 -0.107 0.000 1.242 46 F HN 0.790 nan 8.300 nan 0.000 0.465 47 N N 5.842 124.132 118.700 -0.684 0.000 2.284 47 N HA 0.448 5.188 4.740 0.000 0.000 0.289 47 N C -1.890 173.283 175.510 -0.562 0.000 1.179 47 N CA -0.406 52.337 53.050 -0.512 0.000 0.774 47 N CB 2.868 41.177 38.487 -0.297 0.000 1.548 47 N HN 0.751 nan 8.380 nan 0.000 0.473 48 W N -0.093 120.919 121.300 -0.480 0.000 3.075 48 W HA 0.763 5.423 4.660 0.000 0.000 0.334 48 W C -1.188 175.174 176.519 -0.261 0.000 1.243 48 W CA -0.899 56.210 57.345 -0.394 0.000 1.170 48 W CB 0.859 30.166 29.460 -0.254 0.000 1.452 48 W HN 0.603 nan 8.180 nan 0.000 0.572 49 G N 0.568 109.209 108.800 -0.266 0.000 2.619 49 G HA2 0.629 4.589 3.960 0.000 0.000 0.305 49 G HA3 0.629 4.589 3.960 0.000 0.000 0.305 49 G C -1.402 173.398 174.900 -0.168 0.000 1.330 49 G CA -0.305 44.542 45.100 -0.421 0.000 0.789 49 G HN 0.813 nan 8.290 nan 0.000 0.487 50 T N -1.934 112.490 114.554 -0.217 0.000 2.908 50 T HA 0.537 4.887 4.350 0.000 0.000 0.290 50 T C -0.660 173.962 174.700 -0.131 0.000 1.034 50 T CA -0.482 61.486 62.100 -0.220 0.000 1.010 50 T CB 1.994 70.707 68.868 -0.257 0.000 1.068 50 T HN 0.590 nan 8.240 nan 0.000 0.481 51 D N 1.012 121.363 120.400 -0.081 0.000 2.662 51 D HA -0.064 4.576 4.640 0.000 0.000 0.233 51 D C 0.888 177.164 176.300 -0.039 0.000 1.129 51 D CA 0.098 54.077 54.000 -0.035 0.000 0.851 51 D CB 0.154 40.960 40.800 0.010 0.000 1.152 51 D HN 0.577 nan 8.370 nan 0.000 0.507 52 L N 3.428 124.626 121.223 -0.041 0.000 2.478 52 L HA 0.117 4.457 4.340 0.000 0.000 0.223 52 L C 1.973 178.830 176.870 -0.022 0.000 1.140 52 L CA 0.555 55.371 54.840 -0.040 0.000 0.842 52 L CB -0.405 41.626 42.059 -0.046 0.000 0.953 52 L HN 0.830 nan 8.230 nan 0.000 0.452 53 G N -0.290 108.504 108.800 -0.011 0.000 2.137 53 G HA2 -0.320 3.640 3.960 0.000 0.000 0.237 53 G HA3 -0.320 3.640 3.960 0.000 0.000 0.237 53 G C 0.650 175.548 174.900 -0.004 0.000 1.002 53 G CA 0.508 45.607 45.100 -0.002 0.000 0.702 53 G HN 0.345 nan 8.290 nan 0.000 0.515 54 M N -0.313 119.282 119.600 -0.008 0.000 2.441 54 M HA 0.254 4.734 4.480 0.000 0.000 0.244 54 M C 0.744 177.041 176.300 -0.005 0.000 1.122 54 M CA 0.444 55.739 55.300 -0.008 0.000 1.041 54 M CB 0.265 32.857 32.600 -0.014 0.000 1.438 54 M HN 0.135 nan 8.290 nan 0.000 0.484 55 E N 0.719 120.918 120.200 -0.001 0.000 2.232 55 E HA 0.256 4.606 4.350 0.000 0.000 0.265 55 E C -0.479 176.125 176.600 0.006 0.000 1.001 55 E CA -0.301 56.101 56.400 0.002 0.000 0.870 55 E CB 1.395 31.098 29.700 0.004 0.000 1.175 55 E HN -0.077 nan 8.360 nan 0.000 0.407 56 S N 0.298 116.002 115.700 0.006 0.000 2.558 56 S HA 0.014 4.484 4.470 0.000 0.000 0.293 56 S C 1.280 175.888 174.600 0.012 0.000 1.292 56 S CA 0.367 58.572 58.200 0.008 0.000 1.063 56 S CB 0.444 63.648 63.200 0.007 0.000 0.831 56 S HN 0.562 nan 8.310 nan 0.000 0.499 57 A N 4.389 127.217 122.820 0.012 0.000 1.986 57 A HA -0.161 4.160 4.320 0.000 0.000 0.220 57 A C 2.117 179.713 177.584 0.020 0.000 1.171 57 A CA 1.846 53.892 52.037 0.016 0.000 0.640 57 A CB -0.603 18.405 19.000 0.013 0.000 0.811 57 A HN 0.982 nan 8.150 nan 0.000 0.451 58 E N 0.533 120.744 120.200 0.019 0.000 2.285 58 E HA -0.094 4.256 4.350 0.000 0.000 0.194 58 E C 1.804 178.424 176.600 0.034 0.000 0.997 58 E CA 0.870 57.283 56.400 0.023 0.000 0.845 58 E CB -0.622 29.089 29.700 0.018 0.000 0.782 58 E HN 0.631 nan 8.360 nan 0.000 0.491 59 L N 2.138 123.380 121.223 0.032 0.000 2.201 59 L HA -0.139 4.201 4.340 0.000 0.000 0.212 59 L C 2.308 179.212 176.870 0.057 0.000 1.105 59 L CA 1.442 56.303 54.840 0.035 0.000 0.775 59 L CB -0.689 41.383 42.059 0.022 0.000 0.913 59 L HN 0.243 nan 8.230 nan 0.000 0.440 60 N N 0.209 118.950 118.700 0.070 0.000 2.550 60 N HA -0.187 4.553 4.740 0.000 0.000 0.186 60 N C 0.204 175.834 175.510 0.201 0.000 1.110 60 N CA 0.246 53.368 53.050 0.119 0.000 0.912 60 N CB -0.090 38.463 38.487 0.110 0.000 0.968 60 N HN 0.137 nan 8.380 nan 0.000 0.448 61 R N -0.355 120.225 120.500 0.133 0.000 3.516 61 R HA -0.169 4.171 4.340 0.000 0.000 0.271 61 R C 1.133 177.436 176.300 0.004 0.000 1.098 61 R CA 0.907 57.080 56.100 0.122 0.000 0.732 61 R CB -2.700 27.740 30.300 0.233 0.000 1.152 61 R HN 0.652 nan 8.270 nan 0.000 0.455 62 G N -1.768 107.024 108.800 -0.012 0.000 2.205 62 G HA2 -0.401 3.559 3.960 0.000 0.000 0.261 62 G HA3 -0.401 3.559 3.960 0.000 0.000 0.261 62 G C 0.068 174.886 174.900 -0.137 0.000 0.980 62 G CA 0.532 45.569 45.100 -0.105 0.000 0.632 62 G HN 0.427 nan 8.290 nan 0.000 0.533 63 Y N 1.397 121.721 120.300 0.040 0.000 2.377 63 Y HA 0.390 4.940 4.550 0.000 0.000 0.330 63 Y C 2.054 178.006 175.900 0.087 0.000 1.108 63 Y CA 0.811 58.946 58.100 0.059 0.000 1.308 63 Y CB 1.269 39.759 38.460 0.051 0.000 1.216 63 Y HN 0.209 nan 8.280 nan 0.000 0.518 64 T N -2.002 112.725 114.554 0.289 0.000 3.000 64 T HA 0.177 4.527 4.350 0.000 0.000 0.248 64 T C 0.190 175.002 174.700 0.186 0.000 1.034 64 T CA 0.202 62.458 62.100 0.261 0.000 1.060 64 T CB 0.056 69.149 68.868 0.376 0.000 0.983 64 T HN 0.561 nan 8.240 nan 0.000 0.482 65 H N 0.531 119.710 119.070 0.183 0.000 2.690 65 H HA 0.729 5.285 4.556 0.000 0.000 0.368 65 H C -1.159 174.123 175.328 -0.077 0.000 1.150 65 H CA -0.961 55.126 56.048 0.065 0.000 1.174 65 H CB 2.248 32.118 29.762 0.180 0.000 1.684 65 H HN 0.390 nan 8.280 nan 0.000 0.538 66 A N 3.021 125.725 122.820 -0.193 0.000 2.374 66 A HA 0.631 4.951 4.320 0.000 0.000 0.305 66 A C -1.568 175.801 177.584 -0.357 0.000 1.053 66 A CA -0.582 51.357 52.037 -0.164 0.000 0.726 66 A CB 0.662 19.613 19.000 -0.081 0.000 1.229 66 A HN 0.502 nan 8.150 nan 0.000 0.431 67 F N 1.081 121.141 119.950 0.183 0.000 2.499 67 F HA 0.420 4.947 4.527 0.000 0.000 0.333 67 F C 0.294 176.079 175.800 -0.025 0.000 1.138 67 F CA -0.147 57.899 58.000 0.077 0.000 0.945 67 F CB 2.230 41.391 39.000 0.268 0.000 1.181 67 F HN 0.569 nan 8.300 nan 0.000 0.435 68 E N 2.135 122.288 120.200 -0.079 0.000 2.145 68 E HA 0.514 4.864 4.350 0.000 0.000 0.270 68 E C -1.033 175.525 176.600 -0.069 0.000 0.906 68 E CA -0.680 55.681 56.400 -0.065 0.000 0.761 68 E CB 2.017 31.645 29.700 -0.120 0.000 1.116 68 E HN 0.405 nan 8.360 nan 0.000 0.408 69 S N 1.777 117.526 115.700 0.081 0.000 2.478 69 S HA 0.410 4.880 4.470 0.000 0.000 0.312 69 S C -0.440 174.039 174.600 -0.203 0.000 1.094 69 S CA -0.666 57.536 58.200 0.003 0.000 1.081 69 S CB 1.775 65.053 63.200 0.131 0.000 1.007 69 S HN 0.328 nan 8.310 nan 0.000 0.475 70 T N 3.684 117.961 114.554 -0.462 0.000 2.823 70 T HA 0.686 5.036 4.350 0.000 0.000 0.279 70 T C -0.874 173.322 174.700 -0.839 0.000 0.998 70 T CA -0.227 61.624 62.100 -0.415 0.000 0.994 70 T CB 0.287 69.010 68.868 -0.242 0.000 0.960 70 T HN 0.364 nan 8.240 nan 0.000 0.448 71 F N 0.334 120.214 119.950 -0.117 0.000 2.631 71 F HA 0.453 4.980 4.527 0.000 0.000 0.328 71 F C 1.422 177.191 175.800 -0.052 0.000 1.067 71 F CA -1.060 56.883 58.000 -0.094 0.000 0.969 71 F CB 1.471 40.395 39.000 -0.127 0.000 1.332 71 F HN 0.533 nan 8.300 nan 0.000 0.490 72 E N -0.000 120.296 120.200 0.160 0.000 2.481 72 E HA 0.171 4.521 4.350 0.000 0.000 0.198 72 E C -0.491 176.194 176.600 0.143 0.000 1.027 72 E CA 0.155 56.623 56.400 0.113 0.000 0.900 72 E CB 0.590 30.336 29.700 0.077 0.000 0.993 72 E HN 0.532 nan 8.360 nan 0.000 0.482 73 S N -1.242 114.544 115.700 0.144 0.000 2.597 73 S HA 0.248 4.718 4.470 0.000 0.000 0.274 73 S C 0.167 174.779 174.600 0.020 0.000 1.132 73 S CA -0.929 57.348 58.200 0.128 0.000 0.835 73 S CB 1.571 64.837 63.200 0.110 0.000 1.092 73 S HN -0.104 nan 8.310 nan 0.000 0.457 74 K N 1.195 121.590 120.400 -0.008 0.000 2.063 74 K HA -0.130 4.191 4.320 0.000 0.000 0.208 74 K C 2.407 178.958 176.600 -0.081 0.000 1.048 74 K CA 2.002 58.231 56.287 -0.097 0.000 0.928 74 K CB -0.483 31.988 32.500 -0.048 0.000 0.713 74 K HN 0.779 nan 8.250 nan 0.000 0.442 75 S N 0.335 116.024 115.700 -0.018 0.000 2.382 75 S HA -0.117 4.353 4.470 0.000 0.000 0.228 75 S C 2.235 176.813 174.600 -0.036 0.000 1.027 75 S CA 1.191 59.379 58.200 -0.019 0.000 0.991 75 S CB -0.786 62.423 63.200 0.014 0.000 0.823 75 S HN 0.398 nan 8.310 nan 0.000 0.469 76 G N 1.803 110.594 108.800 -0.015 0.000 2.402 76 G HA2 -0.070 3.890 3.960 0.000 0.000 0.216 76 G HA3 -0.070 3.890 3.960 0.000 0.000 0.216 76 G C 1.385 176.153 174.900 -0.221 0.000 1.162 76 G CA 0.921 46.036 45.100 0.025 0.000 0.777 76 G HN 0.503 nan 8.290 nan 0.000 0.539 77 L N 0.304 121.216 121.223 -0.518 0.000 2.056 77 L HA 0.035 4.375 4.340 0.000 0.000 0.207 77 L C 2.680 179.264 176.870 -0.476 0.000 1.078 77 L CA 2.346 56.556 54.840 -1.050 0.000 0.749 77 L CB -0.679 40.885 42.059 -0.826 0.000 0.901 77 L HN 0.266 nan 8.230 nan 0.000 0.433 78 Q N 0.175 119.821 119.800 -0.257 0.000 2.084 78 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 78 Q C 2.218 178.158 176.000 -0.100 0.000 0.978 78 Q CA 2.133 57.850 55.803 -0.144 0.000 0.844 78 Q CB -0.287 28.397 28.738 -0.091 0.000 0.898 78 Q HN 0.667 nan 8.270 nan 0.000 0.426 79 E N -1.352 118.804 120.200 -0.074 0.000 2.070 79 E HA -0.253 4.097 4.350 0.000 0.000 0.197 79 E C 1.775 178.374 176.600 -0.001 0.000 1.004 79 E CA 1.392 57.779 56.400 -0.022 0.000 0.805 79 E CB -0.311 29.401 29.700 0.019 0.000 0.744 79 E HN 0.566 nan 8.360 nan 0.000 0.451 80 Y N 0.937 121.137 120.300 -0.166 0.000 2.181 80 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 80 Y C 1.883 177.693 175.900 -0.150 0.000 1.146 80 Y CA 1.467 59.485 58.100 -0.136 0.000 1.164 80 Y CB -0.162 38.173 38.460 -0.208 0.000 0.982 80 Y HN -0.012 nan 8.280 nan 0.000 0.515 81 L N -0.027 121.110 121.223 -0.144 0.000 2.083 81 L HA -0.205 4.135 4.340 0.000 0.000 0.209 81 L C 1.400 178.169 176.870 -0.169 0.000 1.083 81 L CA 1.445 56.169 54.840 -0.193 0.000 0.752 81 L CB -0.480 41.517 42.059 -0.103 0.000 0.899 81 L HN 0.200 nan 8.230 nan 0.000 0.433 82 D N -0.406 119.922 120.400 -0.121 0.000 2.340 82 D HA 0.003 4.643 4.640 0.000 0.000 0.220 82 D C 1.025 177.271 176.300 -0.090 0.000 1.039 82 D CA 0.239 54.186 54.000 -0.088 0.000 0.866 82 D CB 0.114 40.879 40.800 -0.058 0.000 0.913 82 D HN 0.259 nan 8.370 nan 0.000 0.523 83 S N -0.385 115.239 115.700 -0.127 0.000 2.584 83 S HA 0.465 4.935 4.470 0.000 0.000 0.273 83 S C 1.413 175.957 174.600 -0.094 0.000 1.311 83 S CA -0.308 57.833 58.200 -0.099 0.000 1.034 83 S CB 2.175 65.314 63.200 -0.102 0.000 0.939 83 S HN 0.046 nan 8.310 nan 0.000 0.513 84 A N 2.887 125.672 122.820 -0.059 0.000 1.972 84 A HA 0.166 4.486 4.320 0.000 0.000 0.219 84 A C 2.328 179.885 177.584 -0.047 0.000 1.169 84 A CA 1.589 53.598 52.037 -0.046 0.000 0.635 84 A CB -1.484 17.498 19.000 -0.029 0.000 0.810 84 A HN 1.337 nan 8.150 nan 0.000 0.446 85 A N -0.494 122.294 122.820 -0.052 0.000 1.898 85 A HA 0.007 4.327 4.320 0.000 0.000 0.216 85 A C 2.110 179.662 177.584 -0.053 0.000 1.181 85 A CA 1.639 53.650 52.037 -0.043 0.000 0.620 85 A CB -0.570 18.405 19.000 -0.041 0.000 0.819 85 A HN 0.648 nan 8.150 nan 0.000 0.442 86 L N -0.189 120.952 121.223 -0.136 0.000 2.046 86 L HA -0.036 4.304 4.340 0.000 0.000 0.208 86 L C 2.667 179.498 176.870 -0.064 0.000 1.077 86 L CA 2.152 56.892 54.840 -0.167 0.000 0.747 86 L CB -0.771 41.019 42.059 -0.450 0.000 0.896 86 L HN 0.336 nan 8.230 nan 0.000 0.432 87 A N -0.456 122.316 122.820 -0.081 0.000 1.908 87 A HA -0.140 4.180 4.320 0.000 0.000 0.218 87 A C 2.449 180.015 177.584 -0.030 0.000 1.181 87 A CA 1.902 53.904 52.037 -0.057 0.000 0.627 87 A CB -1.181 17.785 19.000 -0.056 0.000 0.818 87 A HN 0.581 nan 8.150 nan 0.000 0.445 88 A N -1.286 121.531 122.820 -0.005 0.000 1.902 88 A HA -0.033 4.287 4.320 0.000 0.000 0.217 88 A C 2.086 179.701 177.584 0.052 0.000 1.181 88 A CA 1.485 53.533 52.037 0.017 0.000 0.623 88 A CB -0.698 18.316 19.000 0.024 0.000 0.818 88 A HN 0.709 nan 8.150 nan 0.000 0.443 89 F N 0.885 120.786 119.950 -0.082 0.000 2.102 89 F HA -0.068 4.459 4.527 0.000 0.000 0.298 89 F C 2.513 178.266 175.800 -0.078 0.000 1.105 89 F CA 1.501 59.443 58.000 -0.097 0.000 1.239 89 F CB -0.223 38.649 39.000 -0.213 0.000 0.991 89 F HN 0.251 nan 8.300 nan 0.000 0.474 90 A N -0.072 122.615 122.820 -0.222 0.000 1.972 90 A HA -0.252 4.068 4.320 0.000 0.000 0.219 90 A C 2.132 179.582 177.584 -0.223 0.000 1.169 90 A CA 1.796 53.676 52.037 -0.261 0.000 0.635 90 A CB -1.053 17.882 19.000 -0.109 0.000 0.810 90 A HN 0.623 nan 8.150 nan 0.000 0.446 91 E N -0.722 119.392 120.200 -0.143 0.000 2.070 91 E HA -0.177 4.173 4.350 0.000 0.000 0.197 91 E C 1.954 178.484 176.600 -0.117 0.000 1.004 91 E CA 1.376 57.715 56.400 -0.102 0.000 0.805 91 E CB -0.349 29.319 29.700 -0.052 0.000 0.744 91 E HN 0.539 nan 8.360 nan 0.000 0.451 92 G N -0.623 108.107 108.800 -0.116 0.000 2.492 92 G HA2 -0.160 3.800 3.960 0.000 0.000 0.214 92 G HA3 -0.160 3.800 3.960 0.000 0.000 0.214 92 G C 1.291 175.944 174.900 -0.413 0.000 1.147 92 G CA 0.033 45.092 45.100 -0.069 0.000 0.809 92 G HN 0.326 nan 8.290 nan 0.000 0.533 93 F N 1.038 120.442 119.950 -0.910 0.000 2.128 93 F HA 0.105 4.632 4.527 0.000 0.000 0.295 93 F C 2.431 177.828 175.800 -0.672 0.000 1.100 93 F CA 0.885 58.163 58.000 -1.202 0.000 1.260 93 F CB 0.088 38.158 39.000 -1.550 0.000 1.009 93 F HN -0.023 nan 8.300 nan 0.000 0.476 94 L N 0.296 121.232 121.223 -0.478 0.000 2.083 94 L HA -0.136 4.204 4.340 0.000 0.000 0.209 94 L C -0.743 175.916 176.870 -0.352 0.000 1.083 94 L CA 0.929 55.521 54.840 -0.412 0.000 0.752 94 L CB -2.079 39.844 42.059 -0.225 0.000 0.899 94 L HN 0.127 nan 8.230 nan 0.000 0.433 95 P HA -0.148 nan 4.420 nan 0.000 0.223 95 P C 1.478 178.653 177.300 -0.208 0.000 1.144 95 P CA 1.357 64.336 63.100 -0.201 0.000 0.783 95 P CB -0.170 31.443 31.700 -0.144 0.000 0.771 96 T N -4.102 110.269 114.554 -0.305 0.000 3.113 96 T HA 0.086 4.436 4.350 0.000 0.000 0.256 96 T C 0.546 175.132 174.700 -0.190 0.000 1.131 96 T CA 0.177 62.157 62.100 -0.198 0.000 1.074 96 T CB -0.685 68.081 68.868 -0.169 0.000 0.944 96 T HN -0.034 nan 8.240 nan 0.000 0.516 97 L N 2.386 123.409 121.223 -0.334 0.000 2.289 97 L HA 0.427 4.767 4.340 0.000 0.000 0.285 97 L C 1.527 178.263 176.870 -0.224 0.000 1.049 97 L CA -0.636 53.978 54.840 -0.375 0.000 0.804 97 L CB 1.655 43.439 42.059 -0.459 0.000 1.195 97 L HN 0.224 nan 8.230 nan 0.000 0.428 98 S N 1.532 117.117 115.700 -0.191 0.000 2.478 98 S HA 0.090 4.560 4.470 0.000 0.000 0.222 98 S C 0.520 175.026 174.600 -0.157 0.000 1.008 98 S CA -0.045 58.071 58.200 -0.140 0.000 0.928 98 S CB 0.206 63.344 63.200 -0.103 0.000 0.781 98 S HN 0.735 nan 8.310 nan 0.000 0.518 99 Q N 0.191 119.875 119.800 -0.194 0.000 2.359 99 Q HA 0.615 4.955 4.340 0.000 0.000 0.274 99 Q C -1.259 174.745 176.000 0.006 0.000 1.074 99 Q CA -0.646 55.063 55.803 -0.157 0.000 0.810 99 Q CB 2.566 31.013 28.738 -0.484 0.000 1.342 99 Q HN 0.355 nan 8.270 nan 0.000 0.427 100 R N 2.306 122.896 120.500 0.150 0.000 2.510 100 R HA 0.601 4.941 4.340 0.000 0.000 0.287 100 R C -2.215 174.206 176.300 0.202 0.000 1.084 100 R CA -0.424 55.777 56.100 0.169 0.000 0.934 100 R CB 1.205 31.524 30.300 0.032 0.000 1.201 100 R HN 0.729 nan 8.270 nan 0.000 0.431 101 L N 5.015 126.316 121.223 0.130 0.000 2.410 101 L HA 0.705 5.045 4.340 0.000 0.000 0.270 101 L C -1.631 175.229 176.870 -0.017 0.000 0.983 101 L CA -0.863 53.970 54.840 -0.013 0.000 0.822 101 L CB 2.229 44.125 42.059 -0.272 0.000 1.285 101 L HN 0.473 nan 8.230 nan 0.000 0.409 102 V N 6.084 126.004 119.914 0.010 0.000 2.638 102 V HA 0.561 4.681 4.120 0.000 0.000 0.306 102 V C -0.628 175.485 176.094 0.032 0.000 1.052 102 V CA -0.489 61.818 62.300 0.011 0.000 0.885 102 V CB 1.957 33.816 31.823 0.060 0.000 0.999 102 V HN 0.671 nan 8.190 nan 0.000 0.424 103 I N 3.145 123.745 120.570 0.051 0.000 2.607 103 I HA 0.570 4.740 4.170 0.000 0.000 0.290 103 I C -1.581 174.667 176.117 0.219 0.000 1.129 103 I CA -0.266 61.113 61.300 0.132 0.000 1.042 103 I CB 2.182 40.249 38.000 0.112 0.000 1.242 103 I HN 0.592 nan 8.210 nan 0.000 0.421 104 D N 7.415 127.933 120.400 0.196 0.000 2.350 104 D HA 0.555 5.195 4.640 0.000 0.000 0.245 104 D C -1.586 174.805 176.300 0.152 0.000 1.036 104 D CA 0.198 54.247 54.000 0.082 0.000 0.848 104 D CB 1.975 42.788 40.800 0.022 0.000 1.307 104 D HN 0.485 nan 8.370 nan 0.000 0.469 105 Y N -1.946 118.286 120.300 -0.113 0.000 2.565 105 Y HA 0.474 5.024 4.550 0.000 0.000 0.330 105 Y C -0.985 174.757 175.900 -0.263 0.000 1.150 105 Y CA -1.539 56.464 58.100 -0.162 0.000 1.055 105 Y CB 0.436 38.856 38.460 -0.067 0.000 1.337 105 Y HN 0.108 nan 8.280 nan 0.000 0.457 106 F N 2.256 122.104 119.950 -0.169 0.000 2.553 106 F HA 0.243 4.770 4.527 0.000 0.000 0.356 106 F C 0.529 176.143 175.800 -0.311 0.000 1.142 106 F CA -0.203 57.559 58.000 -0.396 0.000 1.322 106 F CB 0.601 39.085 39.000 -0.861 0.000 1.126 106 F HN 0.383 nan 8.300 nan 0.000 0.599 107 L N 4.794 126.027 121.223 0.017 0.000 2.358 107 L HA 0.183 4.523 4.340 0.000 0.000 0.274 107 L C -0.517 176.408 176.870 0.092 0.000 1.136 107 L CA -0.462 54.423 54.840 0.077 0.000 0.970 107 L CB -0.756 41.344 42.059 0.068 0.000 1.314 107 L HN 0.518 nan 8.230 nan 0.000 0.427 108 Y N 0.000 120.406 120.300 0.177 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.159 58.100 0.098 0.000 1.940 108 Y CB 0.000 38.514 38.460 0.091 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758