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 2uuc_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR DATA SEQUENCE GGKA 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 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 K N 1.742 122.146 120.400 0.006 0.000 2.473 3 K HA 0.033 4.353 4.320 -0.000 0.000 0.277 3 K C 0.489 177.116 176.600 0.046 0.000 1.052 3 K CA 0.051 56.346 56.287 0.014 0.000 1.114 3 K CB 0.727 33.230 32.500 0.006 0.000 0.869 3 K HN 0.303 nan 8.250 nan 0.000 0.481 4 K N 2.029 122.478 120.400 0.082 0.000 2.485 4 K HA -0.007 4.313 4.320 -0.000 0.000 0.277 4 K C -0.813 175.851 176.600 0.107 0.000 0.990 4 K CA 0.100 56.447 56.287 0.099 0.000 0.994 4 K CB 0.602 33.193 32.500 0.152 0.000 0.906 4 K HN 0.283 nan 8.250 nan 0.000 0.488 5 V N 6.770 126.692 119.914 0.014 0.000 2.349 5 V HA 0.327 4.447 4.120 -0.000 0.000 0.284 5 V C -0.434 175.586 176.094 -0.124 0.000 1.014 5 V CA -0.739 61.540 62.300 -0.036 0.000 0.826 5 V CB 0.757 32.567 31.823 -0.022 0.000 1.009 5 V HN 0.626 nan 8.190 nan 0.000 0.431 6 L N 3.422 124.492 121.223 -0.255 0.000 2.334 6 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 6 L C 0.169 176.884 176.870 -0.258 0.000 1.018 6 L CA -0.428 54.227 54.840 -0.309 0.000 0.811 6 L CB 2.257 43.977 42.059 -0.564 0.000 1.271 6 L HN 0.449 nan 8.230 nan 0.000 0.443 7 T N 0.681 115.121 114.554 -0.191 0.000 2.812 7 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 7 T C -0.046 174.578 174.700 -0.128 0.000 0.990 7 T CA -0.510 61.506 62.100 -0.140 0.000 0.960 7 T CB 1.815 70.632 68.868 -0.085 0.000 0.948 7 T HN 0.856 nan 8.240 nan 0.000 0.438 8 G N 0.859 109.585 108.800 -0.124 0.000 2.721 8 G HA2 0.678 4.638 3.960 -0.000 0.000 0.296 8 G HA3 0.678 4.638 3.960 -0.000 0.000 0.296 8 G C -1.634 173.217 174.900 -0.082 0.000 1.383 8 G CA -0.484 44.558 45.100 -0.096 0.000 0.788 8 G HN 0.685 nan 8.290 nan 0.000 0.500 9 V N -0.572 119.297 119.914 -0.075 0.000 2.732 9 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 9 V C -0.284 175.756 176.094 -0.089 0.000 1.053 9 V CA -0.674 61.587 62.300 -0.065 0.000 0.957 9 V CB 1.937 33.729 31.823 -0.051 0.000 1.018 9 V HN 0.577 nan 8.190 nan 0.000 0.452 10 V N 6.445 126.319 119.914 -0.067 0.000 2.432 10 V HA 0.188 4.308 4.120 -0.000 0.000 0.271 10 V C 0.859 176.899 176.094 -0.090 0.000 1.046 10 V CA 0.501 62.758 62.300 -0.072 0.000 0.945 10 V CB 1.199 33.008 31.823 -0.024 0.000 0.992 10 V HN 0.874 nan 8.190 nan 0.000 0.471 11 V N 1.683 121.500 119.914 -0.161 0.000 3.578 11 V HA 0.468 4.588 4.120 -0.000 0.000 0.290 11 V C 0.511 176.558 176.094 -0.078 0.000 1.376 11 V CA 0.543 62.725 62.300 -0.196 0.000 1.083 11 V CB 0.536 31.974 31.823 -0.642 0.000 0.911 11 V HN 0.731 nan 8.190 nan 0.000 0.433 12 S N 1.458 117.126 115.700 -0.052 0.000 2.563 12 S HA 0.501 4.971 4.470 -0.000 0.000 0.279 12 S C -1.271 173.334 174.600 0.008 0.000 1.155 12 S CA 0.197 58.396 58.200 -0.001 0.000 0.928 12 S CB 1.728 64.937 63.200 0.014 0.000 1.107 12 S HN 0.689 nan 8.310 nan 0.000 0.462 13 D N 2.644 123.056 120.400 0.021 0.000 2.740 13 D HA 0.278 4.918 4.640 -0.000 0.000 0.301 13 D C 0.416 176.732 176.300 0.028 0.000 1.408 13 D CA -0.450 53.566 54.000 0.027 0.000 0.808 13 D CB 0.397 41.216 40.800 0.032 0.000 1.128 13 D HN 0.226 nan 8.370 nan 0.000 0.465 14 K N 0.235 120.652 120.400 0.029 0.000 2.522 14 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 14 K C 0.086 176.704 176.600 0.030 0.000 1.026 14 K CA 0.163 56.467 56.287 0.029 0.000 1.119 14 K CB 0.051 32.570 32.500 0.031 0.000 0.856 14 K HN 0.404 nan 8.250 nan 0.000 0.513 15 M N 0.824 120.443 119.600 0.032 0.000 2.465 15 M HA 0.215 4.695 4.480 -0.000 0.000 0.316 15 M C -0.444 175.878 176.300 0.037 0.000 1.121 15 M CA -0.586 54.736 55.300 0.036 0.000 0.934 15 M CB 2.380 35.005 32.600 0.042 0.000 1.692 15 M HN -0.105 nan 8.290 nan 0.000 0.444 16 Q N 2.549 122.372 119.800 0.038 0.000 2.271 16 Q HA 0.162 4.502 4.340 -0.000 0.000 0.273 16 Q C -0.426 175.603 176.000 0.049 0.000 1.051 16 Q CA 0.056 55.882 55.803 0.038 0.000 0.901 16 Q CB 0.123 28.883 28.738 0.037 0.000 1.174 16 Q HN 0.558 nan 8.270 nan 0.000 0.385 17 K N -0.036 120.382 120.400 0.030 0.000 3.281 17 K HA -0.156 4.164 4.320 -0.000 0.000 0.295 17 K C -0.893 175.716 176.600 0.016 0.000 1.233 17 K CA 0.948 57.236 56.287 0.002 0.000 0.866 17 K CB -1.716 30.815 32.500 0.053 0.000 1.265 17 K HN 0.724 nan 8.250 nan 0.000 0.482 18 T N -0.005 114.574 114.554 0.041 0.000 3.032 18 T HA 0.505 4.855 4.350 -0.000 0.000 0.312 18 T C -0.641 174.082 174.700 0.039 0.000 1.078 18 T CA -0.603 61.534 62.100 0.061 0.000 1.028 18 T CB 2.316 71.239 68.868 0.092 0.000 1.091 18 T HN 0.198 nan 8.240 nan 0.000 0.457 19 V N -0.013 119.918 119.914 0.027 0.000 2.588 19 V HA 0.758 4.878 4.120 -0.000 0.000 0.304 19 V C -0.053 176.040 176.094 -0.002 0.000 1.042 19 V CA -0.790 61.516 62.300 0.010 0.000 0.877 19 V CB 1.575 33.398 31.823 -0.000 0.000 0.996 19 V HN 0.830 nan 8.190 nan 0.000 0.425 20 T N 4.201 118.747 114.554 -0.014 0.000 2.851 20 T HA 0.475 4.825 4.350 -0.000 0.000 0.298 20 T C -0.054 174.603 174.700 -0.072 0.000 0.977 20 T CA 0.034 62.113 62.100 -0.035 0.000 1.126 20 T CB 1.088 69.918 68.868 -0.063 0.000 0.916 20 T HN 0.723 nan 8.240 nan 0.000 0.529 21 V N 5.422 125.306 119.914 -0.049 0.000 2.350 21 V HA 0.278 4.398 4.120 -0.000 0.000 0.285 21 V C -0.164 175.897 176.094 -0.055 0.000 1.014 21 V CA -0.950 61.305 62.300 -0.074 0.000 0.831 21 V CB 1.329 33.097 31.823 -0.092 0.000 1.000 21 V HN 0.628 nan 8.190 nan 0.000 0.433 22 L N 7.470 128.616 121.223 -0.127 0.000 2.367 22 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 22 L C -0.225 176.625 176.870 -0.034 0.000 1.129 22 L CA 0.455 55.232 54.840 -0.104 0.000 0.839 22 L CB 1.286 43.223 42.059 -0.204 0.000 1.133 22 L HN 0.436 nan 8.230 nan 0.000 0.453 23 V N 5.437 125.373 119.914 0.036 0.000 2.447 23 V HA 0.438 4.558 4.120 -0.000 0.000 0.292 23 V C -0.106 176.021 176.094 0.055 0.000 1.021 23 V CA -0.853 61.462 62.300 0.025 0.000 0.850 23 V CB 1.328 33.157 31.823 0.010 0.000 1.005 23 V HN 0.744 nan 8.190 nan 0.000 0.426 24 E N 4.273 124.493 120.200 0.033 0.000 2.283 24 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 24 E C -0.453 176.186 176.600 0.063 0.000 1.031 24 E CA -0.787 55.646 56.400 0.055 0.000 0.868 24 E CB 2.112 31.837 29.700 0.042 0.000 1.094 24 E HN 0.756 nan 8.360 nan 0.000 0.401 25 R N 0.762 121.325 120.500 0.105 0.000 2.651 25 R HA 0.316 4.656 4.340 -0.000 0.000 0.278 25 R C -0.850 175.568 176.300 0.198 0.000 1.010 25 R CA -0.946 55.238 56.100 0.140 0.000 0.896 25 R CB 1.413 31.808 30.300 0.158 0.000 1.211 25 R HN 0.492 nan 8.270 nan 0.000 0.456 26 Q N 2.286 122.198 119.800 0.188 0.000 2.359 26 Q HA 0.769 5.109 4.340 -0.000 0.000 0.275 26 Q C -1.020 175.158 176.000 0.297 0.000 1.082 26 Q CA -0.972 54.906 55.803 0.126 0.000 0.849 26 Q CB 2.315 31.072 28.738 0.032 0.000 1.377 26 Q HN 0.702 nan 8.270 nan 0.000 0.452 27 F N -4.659 115.308 119.950 0.027 0.000 2.890 27 F HA 0.498 5.025 4.527 -0.000 0.000 0.326 27 F C -3.274 172.549 175.800 0.039 0.000 1.143 27 F CA -2.155 55.859 58.000 0.024 0.000 0.906 27 F CB 0.081 39.087 39.000 0.010 0.000 1.303 27 F HN 0.332 nan 8.300 nan 0.000 0.447 28 P HA 0.091 nan 4.420 nan 0.000 0.271 28 P C -0.829 176.632 177.300 0.267 0.000 1.216 28 P CA 0.253 63.465 63.100 0.186 0.000 0.771 28 P CB 0.268 32.068 31.700 0.167 0.000 0.864 29 H N 6.802 125.916 119.070 0.073 0.000 2.848 29 H HA 0.051 4.607 4.556 -0.000 0.000 0.317 29 H C -1.171 174.209 175.328 0.087 0.000 1.046 29 H CA -1.564 54.539 56.048 0.092 0.000 1.470 29 H CB 0.699 30.492 29.762 0.052 0.000 1.483 29 H HN 0.331 nan 8.280 nan 0.000 0.548 30 P HA -0.233 nan 4.420 nan 0.000 0.218 30 P C 1.231 178.532 177.300 0.002 0.000 1.152 30 P CA 1.128 64.171 63.100 -0.095 0.000 0.857 30 P CB 0.532 32.106 31.700 -0.209 0.000 0.787 31 L N -3.228 118.080 121.223 0.142 0.000 2.653 31 L HA 0.251 4.591 4.340 -0.000 0.000 0.230 31 L C 2.154 178.957 176.870 -0.111 0.000 1.055 31 L CA 0.703 55.496 54.840 -0.080 0.000 0.880 31 L CB -0.533 41.289 42.059 -0.395 0.000 1.195 31 L HN -0.213 nan 8.230 nan 0.000 0.492 32 Y N -0.838 119.591 120.300 0.214 0.000 2.457 32 Y HA 0.380 4.930 4.550 -0.000 0.000 0.263 32 Y C 1.918 177.821 175.900 0.006 0.000 1.164 32 Y CA 0.120 58.179 58.100 -0.068 0.000 1.274 32 Y CB 0.446 38.671 38.460 -0.391 0.000 1.097 32 Y HN 0.295 nan 8.280 nan 0.000 0.523 33 G N 0.977 109.908 108.800 0.218 0.000 3.548 33 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.224 33 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.224 33 G C 0.524 175.499 174.900 0.124 0.000 1.351 33 G CA 0.306 45.495 45.100 0.149 0.000 0.905 33 G HN 0.314 nan 8.290 nan 0.000 0.561 34 K N 1.280 121.738 120.400 0.096 0.000 2.539 34 K HA 0.108 4.428 4.320 -0.000 0.000 0.271 34 K C 0.412 177.029 176.600 0.028 0.000 1.004 34 K CA 0.502 56.816 56.287 0.046 0.000 1.117 34 K CB 0.083 32.593 32.500 0.018 0.000 0.815 34 K HN 0.319 nan 8.250 nan 0.000 0.481 35 V N 7.964 127.875 119.914 -0.006 0.000 2.381 35 V HA 0.023 4.143 4.120 -0.000 0.000 0.257 35 V C 0.793 176.814 176.094 -0.121 0.000 1.057 35 V CA -0.014 62.254 62.300 -0.055 0.000 1.013 35 V CB -0.788 31.019 31.823 -0.026 0.000 1.069 35 V HN 0.577 nan 8.190 nan 0.000 0.484 36 I N 2.327 122.746 120.570 -0.252 0.000 3.468 36 I HA 0.597 4.767 4.170 -0.000 0.000 0.299 36 I C 0.050 175.958 176.117 -0.349 0.000 1.141 36 I CA -0.771 60.365 61.300 -0.274 0.000 0.950 36 I CB 1.014 38.828 38.000 -0.308 0.000 1.522 36 I HN 0.474 nan 8.210 nan 0.000 0.699 37 K N 2.261 122.521 120.400 -0.233 0.000 2.731 37 K HA 0.413 4.733 4.320 -0.000 0.000 0.257 37 K C -1.388 175.193 176.600 -0.032 0.000 1.032 37 K CA -0.608 55.602 56.287 -0.129 0.000 0.983 37 K CB 1.331 33.800 32.500 -0.052 0.000 1.248 37 K HN 0.657 nan 8.250 nan 0.000 0.484 38 R N 0.613 121.139 120.500 0.044 0.000 2.700 38 R HA 0.567 4.907 4.340 -0.000 0.000 0.253 38 R C -0.533 175.843 176.300 0.127 0.000 1.091 38 R CA -0.516 55.654 56.100 0.118 0.000 1.104 38 R CB 1.571 31.995 30.300 0.205 0.000 1.202 38 R HN 0.828 nan 8.270 nan 0.000 0.532 39 S N -1.040 114.728 115.700 0.113 0.000 2.596 39 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 39 S C -1.405 173.246 174.600 0.085 0.000 1.155 39 S CA -0.952 57.308 58.200 0.101 0.000 0.827 39 S CB 2.325 65.575 63.200 0.083 0.000 1.130 39 S HN 0.436 nan 8.310 nan 0.000 0.467 40 K N 0.422 120.871 120.400 0.081 0.000 2.527 40 K HA 0.433 4.753 4.320 -0.000 0.000 0.260 40 K C -1.689 174.901 176.600 -0.017 0.000 0.937 40 K CA -0.649 55.637 56.287 -0.002 0.000 0.826 40 K CB 1.867 34.314 32.500 -0.089 0.000 1.359 40 K HN 0.755 nan 8.250 nan 0.000 0.434 41 K N 2.563 122.895 120.400 -0.113 0.000 2.156 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.271 41 K C -1.189 175.289 176.600 -0.204 0.000 0.995 41 K CA -0.566 55.669 56.287 -0.086 0.000 0.890 41 K CB 0.870 33.321 32.500 -0.082 0.000 1.073 41 K HN 0.338 nan 8.250 nan 0.000 0.454 42 Y N 1.373 121.623 120.300 -0.083 0.000 2.429 42 Y HA 0.300 4.850 4.550 -0.000 0.000 0.342 42 Y C -0.016 175.875 175.900 -0.015 0.000 1.004 42 Y CA -0.956 57.114 58.100 -0.049 0.000 1.075 42 Y CB 1.365 39.717 38.460 -0.180 0.000 1.214 42 Y HN 0.254 nan 8.280 nan 0.000 0.455 43 L N 3.817 125.148 121.223 0.181 0.000 2.315 43 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 43 L C 0.134 177.113 176.870 0.182 0.000 1.088 43 L CA -0.606 54.313 54.840 0.133 0.000 0.899 43 L CB 0.014 42.132 42.059 0.099 0.000 1.277 43 L HN 0.700 nan 8.230 nan 0.000 0.431 44 A N 1.865 124.768 122.820 0.137 0.000 2.316 44 A HA 0.330 4.650 4.320 -0.000 0.000 0.284 44 A C -0.530 177.133 177.584 0.133 0.000 1.115 44 A CA -0.388 51.736 52.037 0.144 0.000 0.812 44 A CB 0.358 19.377 19.000 0.031 0.000 1.064 44 A HN 0.695 nan 8.150 nan 0.000 0.489 45 H N 0.627 119.728 119.070 0.050 0.000 2.690 45 H HA 0.437 4.993 4.556 -0.000 0.000 0.314 45 H C -1.175 174.174 175.328 0.035 0.000 1.069 45 H CA 0.023 56.095 56.048 0.040 0.000 1.436 45 H CB 0.863 30.649 29.762 0.040 0.000 1.462 45 H HN 0.520 nan 8.280 nan 0.000 0.511 46 D N 7.189 127.342 120.400 -0.412 0.000 2.400 46 D HA 0.165 4.805 4.640 -0.000 0.000 0.272 46 D C -1.946 174.133 176.300 -0.368 0.000 1.220 46 D CA -2.254 51.598 54.000 -0.248 0.000 0.897 46 D CB 1.197 42.003 40.800 0.010 0.000 1.134 46 D HN 0.388 nan 8.370 nan 0.000 0.507 47 P HA -0.144 nan 4.420 nan 0.000 0.216 47 P C 0.414 177.667 177.300 -0.078 0.000 1.150 47 P CA 1.088 64.031 63.100 -0.262 0.000 0.837 47 P CB 0.478 32.126 31.700 -0.087 0.000 0.786 48 E N -0.444 119.727 120.200 -0.049 0.000 2.465 48 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 48 E C 0.271 176.855 176.600 -0.027 0.000 1.053 48 E CA -0.204 56.180 56.400 -0.027 0.000 0.869 48 E CB -0.196 29.486 29.700 -0.030 0.000 0.977 48 E HN 0.133 nan 8.360 nan 0.000 0.483 49 E N -0.111 120.081 120.200 -0.013 0.000 3.253 49 E HA -0.356 3.994 4.350 -0.000 0.000 0.284 49 E C 1.123 177.716 176.600 -0.013 0.000 0.958 49 E CA 1.064 57.466 56.400 0.003 0.000 0.917 49 E CB -1.091 28.607 29.700 -0.004 0.000 1.466 49 E HN 0.385 nan 8.360 nan 0.000 0.455 50 K N 0.059 120.424 120.400 -0.059 0.000 2.044 50 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 50 K C 0.598 177.013 176.600 -0.308 0.000 1.049 50 K CA 1.496 57.639 56.287 -0.241 0.000 0.927 50 K CB -0.024 32.206 32.500 -0.450 0.000 0.713 50 K HN 0.077 nan 8.250 nan 0.000 0.443 51 Y N 0.877 121.158 120.300 -0.032 0.000 2.301 51 Y HA 0.236 4.786 4.550 -0.000 0.000 0.328 51 Y C 0.303 176.189 175.900 -0.023 0.000 1.242 51 Y CA -0.482 57.602 58.100 -0.027 0.000 1.323 51 Y CB 0.802 39.244 38.460 -0.030 0.000 1.266 51 Y HN -0.122 nan 8.280 nan 0.000 0.527 52 K N 0.911 121.385 120.400 0.122 0.000 2.350 52 K HA 0.459 4.778 4.320 -0.000 0.000 0.241 52 K C -1.544 175.088 176.600 0.053 0.000 0.994 52 K CA -1.093 55.232 56.287 0.062 0.000 0.839 52 K CB 1.106 33.621 32.500 0.025 0.000 1.244 52 K HN 0.422 nan 8.250 nan 0.000 0.443 53 L N 2.046 123.288 121.223 0.033 0.000 2.638 53 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 53 L C 0.883 177.764 176.870 0.019 0.000 1.147 53 L CA 1.851 56.704 54.840 0.021 0.000 0.941 53 L CB -0.815 41.257 42.059 0.021 0.000 1.251 53 L HN 0.875 nan 8.230 nan 0.000 0.479 54 G N 2.692 111.501 108.800 0.014 0.000 2.296 54 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.188 54 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.188 54 G C 0.131 175.040 174.900 0.016 0.000 1.000 54 G CA -0.162 44.946 45.100 0.013 0.000 0.672 54 G HN 0.540 nan 8.290 nan 0.000 0.483 55 D N 0.741 121.159 120.400 0.030 0.000 2.382 55 D HA 0.424 5.064 4.640 -0.000 0.000 0.245 55 D C 0.120 176.433 176.300 0.022 0.000 1.120 55 D CA 0.283 54.311 54.000 0.047 0.000 0.890 55 D CB 2.237 43.105 40.800 0.113 0.000 1.201 55 D HN 0.073 nan 8.370 nan 0.000 0.433 56 V N 3.300 123.225 119.914 0.019 0.000 2.328 56 V HA 0.238 4.358 4.120 -0.000 0.000 0.278 56 V C 0.465 176.555 176.094 -0.006 0.000 1.021 56 V CA -0.535 61.760 62.300 -0.008 0.000 0.838 56 V CB 1.359 33.176 31.823 -0.009 0.000 0.999 56 V HN 0.370 nan 8.190 nan 0.000 0.447 57 V N 2.342 122.227 119.914 -0.048 0.000 3.103 57 V HA 0.722 4.842 4.120 -0.000 0.000 0.318 57 V C -0.336 175.691 176.094 -0.112 0.000 1.114 57 V CA -0.893 61.360 62.300 -0.078 0.000 1.020 57 V CB 2.219 33.925 31.823 -0.194 0.000 1.085 57 V HN 0.733 nan 8.190 nan 0.000 0.446 58 E N 1.400 121.534 120.200 -0.110 0.000 2.214 58 E HA 0.569 4.919 4.350 -0.000 0.000 0.274 58 E C -1.323 175.183 176.600 -0.157 0.000 0.977 58 E CA -0.766 55.565 56.400 -0.115 0.000 0.827 58 E CB 2.120 31.780 29.700 -0.065 0.000 1.130 58 E HN 0.478 nan 8.360 nan 0.000 0.394 59 I N 2.654 123.113 120.570 -0.186 0.000 2.608 59 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 59 I C -0.207 175.873 176.117 -0.061 0.000 1.049 59 I CA -0.764 60.424 61.300 -0.186 0.000 1.063 59 I CB 1.634 39.379 38.000 -0.425 0.000 1.248 59 I HN 0.539 nan 8.210 nan 0.000 0.424 60 I N 3.789 124.452 120.570 0.156 0.000 2.608 60 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 60 I C 0.361 176.715 176.117 0.395 0.000 1.049 60 I CA -0.512 60.929 61.300 0.234 0.000 1.063 60 I CB 1.811 39.867 38.000 0.093 0.000 1.248 60 I HN 0.557 nan 8.210 nan 0.000 0.424 61 E N 3.926 124.273 120.200 0.246 0.000 2.568 61 E HA 0.076 4.426 4.350 -0.000 0.000 0.262 61 E C -0.911 175.561 176.600 -0.212 0.000 0.961 61 E CA 0.647 56.900 56.400 -0.245 0.000 0.945 61 E CB 0.593 30.225 29.700 -0.113 0.000 0.924 61 E HN 0.534 nan 8.360 nan 0.000 0.467 62 S N 2.111 117.600 115.700 -0.353 0.000 2.618 62 S HA 0.296 4.766 4.470 -0.000 0.000 0.277 62 S C -0.662 173.833 174.600 -0.175 0.000 1.138 62 S CA -0.904 57.191 58.200 -0.175 0.000 0.844 62 S CB 1.812 64.958 63.200 -0.089 0.000 1.127 62 S HN 0.491 nan 8.310 nan 0.000 0.474 63 R N 1.532 121.966 120.500 -0.110 0.000 2.489 63 R HA 0.160 4.500 4.340 -0.000 0.000 0.287 63 R C -2.695 173.541 176.300 -0.106 0.000 1.053 63 R CA -1.080 54.962 56.100 -0.097 0.000 1.036 63 R CB -0.301 29.958 30.300 -0.069 0.000 0.966 63 R HN 0.246 nan 8.270 nan 0.000 0.432 64 P HA -0.115 nan 4.420 nan 0.000 0.259 64 P C -0.006 177.236 177.300 -0.095 0.000 1.163 64 P CA 0.422 63.468 63.100 -0.091 0.000 0.760 64 P CB 0.287 31.945 31.700 -0.070 0.000 0.762 65 I N 1.429 121.935 120.570 -0.106 0.000 3.265 65 I HA 0.032 4.202 4.170 -0.000 0.000 0.282 65 I C 0.918 176.973 176.117 -0.102 0.000 1.207 65 I CA 1.112 62.317 61.300 -0.158 0.000 1.449 65 I CB -0.051 37.790 38.000 -0.266 0.000 1.121 65 I HN 0.424 nan 8.210 nan 0.000 0.442 66 S N -0.945 114.721 115.700 -0.058 0.000 2.627 66 S HA 0.285 4.755 4.470 -0.000 0.000 0.268 66 S C -0.650 173.941 174.600 -0.016 0.000 1.130 66 S CA -1.193 56.989 58.200 -0.030 0.000 0.819 66 S CB 1.097 64.289 63.200 -0.012 0.000 1.100 66 S HN 0.090 nan 8.310 nan 0.000 0.465 67 K N 0.255 120.650 120.400 -0.008 0.000 2.448 67 K HA 0.274 4.594 4.320 -0.000 0.000 0.278 67 K C 0.687 177.291 176.600 0.007 0.000 1.009 67 K CA 0.380 56.665 56.287 -0.003 0.000 0.995 67 K CB 0.206 32.706 32.500 -0.000 0.000 0.917 67 K HN 0.857 nan 8.250 nan 0.000 0.481 68 R N 1.598 122.105 120.500 0.013 0.000 3.428 68 R HA -0.136 4.204 4.340 -0.000 0.000 0.404 68 R C -1.028 175.305 176.300 0.055 0.000 0.489 68 R CA 2.088 58.205 56.100 0.028 0.000 1.482 68 R CB -1.399 28.917 30.300 0.026 0.000 1.960 68 R HN 0.797 nan 8.270 nan 0.000 0.331 69 K N 0.408 120.834 120.400 0.044 0.000 2.389 69 K HA 0.426 4.746 4.320 -0.000 0.000 0.261 69 K C -0.135 176.480 176.600 0.024 0.000 1.014 69 K CA -0.559 55.770 56.287 0.070 0.000 0.920 69 K CB 1.262 33.798 32.500 0.060 0.000 1.149 69 K HN -0.045 nan 8.250 nan 0.000 0.444 70 R N 1.916 122.439 120.500 0.038 0.000 2.616 70 R HA 0.305 4.645 4.340 -0.000 0.000 0.427 70 R C -1.267 174.770 176.300 -0.440 0.000 1.030 70 R CA -0.161 55.832 56.100 -0.178 0.000 1.133 70 R CB 0.345 30.502 30.300 -0.239 0.000 1.444 70 R HN 0.367 nan 8.270 nan 0.000 0.578 71 F N -0.949 119.032 119.950 0.051 0.000 2.631 71 F HA 0.556 5.083 4.527 -0.000 0.000 0.308 71 F C 0.041 175.864 175.800 0.039 0.000 1.097 71 F CA -0.854 57.162 58.000 0.026 0.000 0.952 71 F CB 1.807 40.813 39.000 0.011 0.000 1.307 71 F HN -0.326 nan 8.300 nan 0.000 0.450 72 R N 0.650 121.287 120.500 0.228 0.000 2.803 72 R HA 0.698 5.038 4.340 -0.000 0.000 0.276 72 R C -1.545 174.776 176.300 0.035 0.000 0.978 72 R CA -1.199 54.986 56.100 0.142 0.000 0.939 72 R CB 2.384 32.764 30.300 0.134 0.000 1.179 72 R HN 0.361 nan 8.270 nan 0.000 0.472 73 V N 4.633 124.493 119.914 -0.090 0.000 2.390 73 V HA -0.028 4.092 4.120 -0.000 0.000 0.260 73 V C 1.801 177.801 176.094 -0.157 0.000 1.043 73 V CA 0.330 62.457 62.300 -0.288 0.000 1.047 73 V CB 0.312 31.644 31.823 -0.817 0.000 1.066 73 V HN 0.785 nan 8.190 nan 0.000 0.481 74 L N 5.126 126.296 121.223 -0.088 0.000 1.989 74 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 74 L C 1.363 178.252 176.870 0.032 0.000 1.071 74 L CA 1.821 56.654 54.840 -0.012 0.000 0.749 74 L CB 0.062 42.113 42.059 -0.013 0.000 0.890 74 L HN 0.882 nan 8.230 nan 0.000 0.431 75 R N -2.035 118.476 120.500 0.019 0.000 2.780 75 R HA 0.295 4.635 4.340 -0.000 0.000 0.280 75 R C -1.775 174.625 176.300 0.167 0.000 1.016 75 R CA -0.931 55.255 56.100 0.142 0.000 0.854 75 R CB 0.725 31.077 30.300 0.087 0.000 1.293 75 R HN -0.090 nan 8.270 nan 0.000 0.483 76 L N 1.730 123.098 121.223 0.241 0.000 2.275 76 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 76 L C 0.029 176.948 176.870 0.080 0.000 1.046 76 L CA -0.039 54.915 54.840 0.189 0.000 0.805 76 L CB 1.878 44.041 42.059 0.173 0.000 1.193 76 L HN 0.659 nan 8.230 nan 0.000 0.426 77 V N 3.843 123.785 119.914 0.048 0.000 2.685 77 V HA 0.209 4.329 4.120 -0.000 0.000 0.244 77 V C 0.435 176.541 176.094 0.020 0.000 1.054 77 V CA 1.173 63.486 62.300 0.022 0.000 1.076 77 V CB -0.475 31.350 31.823 0.003 0.000 0.725 77 V HN 0.965 nan 8.190 nan 0.000 0.467 78 E N -0.798 119.416 120.200 0.024 0.000 2.411 78 E HA 0.470 4.820 4.350 -0.000 0.000 0.279 78 E C -1.098 175.515 176.600 0.023 0.000 1.132 78 E CA -0.231 56.180 56.400 0.018 0.000 0.876 78 E CB 1.394 31.100 29.700 0.010 0.000 1.335 78 E HN 0.129 nan 8.360 nan 0.000 0.436 79 S N -0.427 115.283 115.700 0.017 0.000 2.794 79 S HA 0.753 5.223 4.470 -0.000 0.000 0.299 79 S C 0.714 175.321 174.600 0.012 0.000 1.179 79 S CA -0.516 57.695 58.200 0.018 0.000 0.838 79 S CB 1.071 64.282 63.200 0.019 0.000 1.206 79 S HN 1.905 nan 8.310 nan 0.000 0.523 80 G N 0.835 109.642 108.800 0.012 0.000 2.314 80 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.292 80 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.292 80 G C -0.171 174.735 174.900 0.009 0.000 1.059 80 G CA 0.055 45.161 45.100 0.010 0.000 0.982 80 G HN 0.719 nan 8.290 nan 0.000 0.505 81 R N 0.027 120.533 120.500 0.010 0.000 3.050 81 R HA 0.250 4.590 4.340 -0.000 0.000 0.275 81 R C 1.570 177.878 176.300 0.012 0.000 1.373 81 R CA -0.864 55.241 56.100 0.009 0.000 1.612 81 R CB 0.170 30.474 30.300 0.007 0.000 1.218 81 R HN 0.261 nan 8.270 nan 0.000 0.621 82 M N 0.807 120.416 119.600 0.014 0.000 2.358 82 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 82 M C 1.568 177.881 176.300 0.022 0.000 1.064 82 M CA 1.333 56.644 55.300 0.019 0.000 1.093 82 M CB -0.821 31.790 32.600 0.017 0.000 1.401 82 M HN 0.363 nan 8.290 nan 0.000 0.440 83 D N 1.052 121.463 120.400 0.017 0.000 2.133 83 D HA -0.229 4.411 4.640 -0.000 0.000 0.192 83 D C 2.060 178.375 176.300 0.025 0.000 1.001 83 D CA 1.471 55.481 54.000 0.018 0.000 0.844 83 D CB -0.860 39.948 40.800 0.013 0.000 0.944 83 D HN 0.384 nan 8.370 nan 0.000 0.447 84 L N 0.427 121.665 121.223 0.024 0.000 2.005 84 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 84 L C 3.056 179.957 176.870 0.053 0.000 1.072 84 L CA 0.870 55.728 54.840 0.030 0.000 0.744 84 L CB -0.579 41.488 42.059 0.013 0.000 0.895 84 L HN -0.032 nan 8.230 nan 0.000 0.433 85 V N -0.275 119.667 119.914 0.047 0.000 2.282 85 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 85 V C 2.601 178.766 176.094 0.120 0.000 1.057 85 V CA 1.675 64.023 62.300 0.081 0.000 1.032 85 V CB -0.555 31.301 31.823 0.055 0.000 0.645 85 V HN 0.422 nan 8.190 nan 0.000 0.447 86 E N 0.537 120.777 120.200 0.067 0.000 2.035 86 E HA -0.260 4.090 4.350 -0.000 0.000 0.204 86 E C 2.184 178.808 176.600 0.040 0.000 1.025 86 E CA 1.620 58.046 56.400 0.044 0.000 0.835 86 E CB -0.517 29.198 29.700 0.025 0.000 0.764 86 E HN 0.586 nan 8.360 nan 0.000 0.457 87 K N -0.173 120.254 120.400 0.045 0.000 2.030 87 K HA -0.270 4.050 4.320 -0.000 0.000 0.222 87 K C 2.260 178.878 176.600 0.031 0.000 1.056 87 K CA 2.083 58.392 56.287 0.035 0.000 0.957 87 K CB -0.740 31.791 32.500 0.050 0.000 0.727 87 K HN 0.153 nan 8.250 nan 0.000 0.452 88 Y N 1.874 122.150 120.300 -0.041 0.000 2.040 88 Y HA -0.298 4.252 4.550 -0.000 0.000 0.275 88 Y C 2.038 177.883 175.900 -0.091 0.000 1.171 88 Y CA 1.739 59.802 58.100 -0.062 0.000 1.123 88 Y CB -0.625 37.808 38.460 -0.045 0.000 0.963 88 Y HN 0.023 nan 8.280 nan 0.000 0.493 89 L N -0.316 120.823 121.223 -0.140 0.000 2.013 89 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 89 L C 2.520 179.242 176.870 -0.245 0.000 1.073 89 L CA 2.029 56.736 54.840 -0.221 0.000 0.753 89 L CB -0.720 41.315 42.059 -0.042 0.000 0.890 89 L HN 0.329 nan 8.230 nan 0.000 0.432 90 I N -0.941 119.537 120.570 -0.153 0.000 2.179 90 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 90 I C 2.851 178.864 176.117 -0.174 0.000 1.088 90 I CA 1.134 62.361 61.300 -0.122 0.000 1.357 90 I CB -0.552 37.410 38.000 -0.062 0.000 1.051 90 I HN 0.283 nan 8.210 nan 0.000 0.409 91 R N 1.675 122.043 120.500 -0.220 0.000 2.103 91 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 91 R C 2.458 178.413 176.300 -0.575 0.000 1.142 91 R CA 2.137 58.074 56.100 -0.272 0.000 0.960 91 R CB -0.344 29.806 30.300 -0.249 0.000 0.858 91 R HN 0.332 nan 8.270 nan 0.000 0.439 92 R N 0.316 120.400 120.500 -0.693 0.000 2.090 92 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 92 R C 2.367 178.437 176.300 -0.385 0.000 1.110 92 R CA 1.621 57.253 56.100 -0.779 0.000 0.973 92 R CB -0.257 29.632 30.300 -0.685 0.000 0.869 92 R HN 0.333 nan 8.270 nan 0.000 0.440 93 Q N 0.370 120.022 119.800 -0.246 0.000 2.061 93 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 93 Q C 1.684 177.664 176.000 -0.034 0.000 0.984 93 Q CA 2.110 57.848 55.803 -0.109 0.000 0.846 93 Q CB -0.151 28.535 28.738 -0.087 0.000 0.902 93 Q HN 0.334 nan 8.270 nan 0.000 0.421 94 N N -0.604 118.082 118.700 -0.023 0.000 2.037 94 N HA -0.228 4.512 4.740 -0.000 0.000 0.196 94 N C 1.469 177.102 175.510 0.205 0.000 1.034 94 N CA 1.821 54.921 53.050 0.084 0.000 0.861 94 N CB -0.455 38.100 38.487 0.112 0.000 1.039 94 N HN 0.304 nan 8.380 nan 0.000 0.427 95 Y N 1.149 121.421 120.300 -0.047 0.000 2.002 95 Y HA -0.203 4.347 4.550 -0.000 0.000 0.268 95 Y C 2.015 177.898 175.900 -0.029 0.000 1.177 95 Y CA 1.221 59.298 58.100 -0.037 0.000 1.111 95 Y CB -1.018 37.414 38.460 -0.046 0.000 0.952 95 Y HN 0.195 nan 8.280 nan 0.000 0.491 96 E N -0.021 120.273 120.200 0.156 0.000 2.527 96 E HA -0.072 4.278 4.350 -0.000 0.000 0.204 96 E C 1.546 178.174 176.600 0.045 0.000 1.132 96 E CA 0.914 57.357 56.400 0.072 0.000 0.905 96 E CB -0.608 29.118 29.700 0.044 0.000 0.875 96 E HN 0.489 nan 8.360 nan 0.000 0.548 97 S N -1.313 114.419 115.700 0.054 0.000 2.593 97 S HA 0.219 4.689 4.470 -0.000 0.000 0.236 97 S C 1.226 175.838 174.600 0.020 0.000 0.991 97 S CA -0.406 57.813 58.200 0.031 0.000 0.963 97 S CB 0.104 63.323 63.200 0.032 0.000 0.865 97 S HN 0.086 nan 8.310 nan 0.000 0.488 98 L N 1.327 122.558 121.223 0.013 0.000 2.737 98 L HA 0.316 4.656 4.340 -0.000 0.000 0.182 98 L C 1.777 178.637 176.870 -0.017 0.000 1.361 98 L CA 0.218 55.049 54.840 -0.014 0.000 0.955 98 L CB -1.267 40.761 42.059 -0.053 0.000 1.267 98 L HN 0.416 nan 8.230 nan 0.000 0.572 99 S N 0.599 116.285 115.700 -0.024 0.000 2.639 99 S HA -0.145 4.325 4.470 -0.000 0.000 0.252 99 S C 0.879 175.474 174.600 -0.009 0.000 1.413 99 S CA 0.015 58.204 58.200 -0.019 0.000 0.974 99 S CB -0.055 63.134 63.200 -0.018 0.000 0.899 99 S HN 0.250 nan 8.310 nan 0.000 0.562 100 K N 0.318 120.714 120.400 -0.008 0.000 2.520 100 K HA -0.062 4.258 4.320 -0.000 0.000 0.197 100 K C 1.301 177.901 176.600 -0.001 0.000 1.044 100 K CA 0.862 57.147 56.287 -0.004 0.000 0.938 100 K CB -0.215 32.282 32.500 -0.004 0.000 0.767 100 K HN 0.368 nan 8.250 nan 0.000 0.481 101 R N 0.255 120.756 120.500 0.001 0.000 2.468 101 R HA 0.113 4.453 4.340 -0.000 0.000 0.280 101 R C 0.937 177.242 176.300 0.008 0.000 0.963 101 R CA 0.017 56.120 56.100 0.005 0.000 1.083 101 R CB 0.225 30.530 30.300 0.007 0.000 1.200 101 R HN 0.129 nan 8.270 nan 0.000 0.541 102 G N -0.418 108.386 108.800 0.006 0.000 2.593 102 G HA2 0.247 4.207 3.960 -0.000 0.000 0.279 102 G HA3 0.247 4.207 3.960 -0.000 0.000 0.279 102 G C 0.626 175.531 174.900 0.008 0.000 1.329 102 G CA 0.581 45.687 45.100 0.009 0.000 1.036 102 G HN 0.292 nan 8.290 nan 0.000 0.555 103 G N -1.690 107.115 108.800 0.008 0.000 4.315 103 G HA2 0.108 4.068 3.960 -0.000 0.000 0.190 103 G HA3 0.108 4.068 3.960 -0.000 0.000 0.190 103 G C 0.098 175.001 174.900 0.005 0.000 1.222 103 G CA -0.222 44.881 45.100 0.006 0.000 1.019 103 G HN 0.518 nan 8.290 nan 0.000 0.362 104 K N 1.781 122.184 120.400 0.005 0.000 2.143 104 K HA 0.774 5.094 4.320 -0.000 0.000 0.272 104 K C 0.556 177.159 176.600 0.005 0.000 1.001 104 K CA -0.022 56.267 56.287 0.004 0.000 0.915 104 K CB 1.688 34.189 32.500 0.001 0.000 1.047 104 K HN 0.442 nan 8.250 nan 0.000 0.458 105 A N 0.000 122.822 122.820 0.003 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.003 0.000 0.836 105 A CB 0.000 19.001 19.000 0.002 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486