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 2oj3_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.305 177.300 0.009 0.000 1.155 4 P CA 0.000 63.103 63.100 0.004 0.000 0.800 4 P CB 0.000 31.702 31.700 0.003 0.000 0.726 5 E N 1.670 121.879 120.200 0.016 0.000 2.452 5 E HA 0.136 4.486 4.350 0.000 0.000 0.261 5 E C -0.482 176.136 176.600 0.030 0.000 0.987 5 E CA 0.789 57.207 56.400 0.029 0.000 0.926 5 E CB 0.361 30.081 29.700 0.033 0.000 0.934 5 E HN 0.091 nan 8.360 nan 0.000 0.452 6 T N 3.540 118.126 114.554 0.054 0.000 2.882 6 T HA 0.327 4.677 4.350 0.000 0.000 0.287 6 T C 0.489 175.200 174.700 0.018 0.000 1.014 6 T CA -0.740 61.389 62.100 0.048 0.000 1.049 6 T CB 0.730 69.651 68.868 0.089 0.000 1.001 6 T HN 0.246 nan 8.240 nan 0.000 0.525 7 R N 1.266 121.733 120.500 -0.054 0.000 2.543 7 R HA 0.378 4.718 4.340 0.000 0.000 0.268 7 R C -2.542 173.512 176.300 -0.410 0.000 1.067 7 R CA -2.469 53.533 56.100 -0.165 0.000 1.142 7 R CB -0.451 29.780 30.300 -0.116 0.000 1.110 7 R HN 0.388 nan 8.270 nan 0.000 0.549 8 P HA 0.019 nan 4.420 nan 0.000 0.265 8 P C -0.387 176.578 177.300 -0.560 0.000 1.187 8 P CA 0.482 62.855 63.100 -1.213 0.000 0.766 8 P CB 0.468 31.765 31.700 -0.672 0.000 0.820 9 N N 0.747 119.241 118.700 -0.345 0.000 2.484 9 N HA 0.127 4.867 4.740 0.000 0.000 0.269 9 N C 0.472 176.123 175.510 0.236 0.000 1.237 9 N CA -0.428 52.674 53.050 0.087 0.000 0.838 9 N CB 0.769 39.369 38.487 0.189 0.000 1.593 9 N HN 0.299 nan 8.380 nan 0.000 0.485 10 H N 0.004 119.160 119.070 0.143 0.000 2.457 10 H HA 0.038 4.594 4.556 0.000 0.000 0.297 10 H C 0.103 175.582 175.328 0.253 0.000 1.092 10 H CA 1.399 57.556 56.048 0.182 0.000 1.309 10 H CB 0.268 30.109 29.762 0.133 0.000 1.382 10 H HN 0.280 nan 8.280 nan 0.000 0.535 11 T N 2.083 116.848 114.554 0.352 0.000 2.795 11 T HA 0.455 4.805 4.350 0.000 0.000 0.282 11 T C 0.337 175.199 174.700 0.270 0.000 0.980 11 T CA -0.731 61.541 62.100 0.287 0.000 1.012 11 T CB 1.105 70.134 68.868 0.268 0.000 0.936 11 T HN 0.193 nan 8.240 nan 0.000 0.457 12 I N 0.732 121.393 120.570 0.153 0.000 2.498 12 I HA 0.671 4.841 4.170 0.000 0.000 0.301 12 I C -0.962 175.130 176.117 -0.042 0.000 0.984 12 I CA -1.336 59.977 61.300 0.020 0.000 1.204 12 I CB 1.233 39.160 38.000 -0.121 0.000 1.362 12 I HN 0.577 nan 8.210 nan 0.000 0.471 13 Y N 6.311 126.475 120.300 -0.226 0.000 2.328 13 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 13 Y C -1.083 174.598 175.900 -0.365 0.000 0.966 13 Y CA -0.804 57.023 58.100 -0.455 0.000 1.136 13 Y CB 1.059 39.279 38.460 -0.399 0.000 1.170 13 Y HN 0.507 nan 8.280 nan 0.000 0.470 14 I N 7.566 127.610 120.570 -0.876 0.000 2.412 14 I HA 0.418 4.589 4.170 0.000 0.000 0.296 14 I C -0.684 174.944 176.117 -0.814 0.000 0.987 14 I CA -0.834 60.082 61.300 -0.640 0.000 1.180 14 I CB 1.663 39.425 38.000 -0.395 0.000 1.340 14 I HN 0.748 nan 8.210 nan 0.000 0.455 15 N N 4.861 123.279 118.700 -0.471 0.000 2.902 15 N HA 0.265 5.005 4.740 0.000 0.000 0.268 15 N C -0.352 175.095 175.510 -0.105 0.000 1.450 15 N CA -0.728 52.132 53.050 -0.317 0.000 0.819 15 N CB 1.729 40.066 38.487 -0.250 0.000 1.540 15 N HN 0.792 nan 8.380 nan 0.000 0.545 16 N N -1.033 117.643 118.700 -0.039 0.000 2.818 16 N HA -0.143 4.597 4.740 0.000 0.000 0.250 16 N C -1.237 174.300 175.510 0.045 0.000 1.108 16 N CA 0.079 53.136 53.050 0.012 0.000 0.745 16 N CB -0.931 37.570 38.487 0.023 0.000 1.104 16 N HN 0.504 nan 8.380 nan 0.000 0.557 17 L N 1.291 122.538 121.223 0.040 0.000 2.326 17 L HA 0.229 4.569 4.340 0.000 0.000 0.278 17 L C 1.127 178.049 176.870 0.087 0.000 1.092 17 L CA -0.583 54.329 54.840 0.119 0.000 0.810 17 L CB 0.847 42.972 42.059 0.109 0.000 1.153 17 L HN 0.177 nan 8.230 nan 0.000 0.439 18 N N 2.649 121.417 118.700 0.112 0.000 2.386 18 N HA -0.110 4.630 4.740 0.000 0.000 0.273 18 N C 0.721 176.202 175.510 -0.048 0.000 1.331 18 N CA 0.540 53.602 53.050 0.021 0.000 0.891 18 N CB 0.631 39.121 38.487 0.006 0.000 1.139 18 N HN 0.611 nan 8.380 nan 0.000 0.487 19 E N 2.417 122.598 120.200 -0.032 0.000 2.409 19 E HA -0.084 4.266 4.350 0.000 0.000 0.198 19 E C 0.795 177.356 176.600 -0.065 0.000 1.024 19 E CA 0.584 56.961 56.400 -0.039 0.000 0.861 19 E CB 0.313 30.004 29.700 -0.016 0.000 0.788 19 E HN 0.445 nan 8.360 nan 0.000 0.521 20 K N 0.440 120.788 120.400 -0.087 0.000 2.525 20 K HA 0.025 4.345 4.320 0.000 0.000 0.192 20 K C 0.341 176.855 176.600 -0.144 0.000 1.029 20 K CA 0.286 56.517 56.287 -0.094 0.000 1.029 20 K CB 0.214 32.669 32.500 -0.075 0.000 0.814 20 K HN 0.104 nan 8.250 nan 0.000 0.503 21 I N 2.022 122.458 120.570 -0.222 0.000 2.395 21 I HA 0.096 4.266 4.170 0.000 0.000 0.289 21 I C 0.529 176.552 176.117 -0.157 0.000 1.023 21 I CA -0.670 60.453 61.300 -0.295 0.000 1.350 21 I CB 0.699 38.337 38.000 -0.603 0.000 1.409 21 I HN -0.155 nan 8.210 nan 0.000 0.507 22 K N 4.739 125.073 120.400 -0.110 0.000 2.355 22 K HA 0.030 4.350 4.320 0.000 0.000 0.270 22 K C 1.195 177.776 176.600 -0.031 0.000 1.003 22 K CA -0.294 55.962 56.287 -0.053 0.000 0.957 22 K CB 1.196 33.676 32.500 -0.033 0.000 0.939 22 K HN 0.448 nan 8.250 nan 0.000 0.482 23 K N 1.980 122.374 120.400 -0.009 0.000 2.034 23 K HA -0.313 4.007 4.320 0.000 0.000 0.214 23 K C 1.420 178.037 176.600 0.028 0.000 1.051 23 K CA 2.485 58.779 56.287 0.013 0.000 0.931 23 K CB -0.092 32.417 32.500 0.015 0.000 0.715 23 K HN 0.651 nan 8.250 nan 0.000 0.446 24 D N 0.160 120.573 120.400 0.022 0.000 2.144 24 D HA -0.193 4.447 4.640 0.000 0.000 0.199 24 D C 1.908 178.239 176.300 0.051 0.000 0.984 24 D CA 1.492 55.511 54.000 0.032 0.000 0.834 24 D CB 0.012 40.824 40.800 0.021 0.000 0.955 24 D HN 0.466 nan 8.370 nan 0.000 0.465 25 E N -0.728 119.500 120.200 0.047 0.000 2.072 25 E HA -0.162 4.188 4.350 0.000 0.000 0.191 25 E C 2.136 178.820 176.600 0.140 0.000 0.985 25 E CA 0.487 56.935 56.400 0.079 0.000 0.801 25 E CB -0.205 29.525 29.700 0.049 0.000 0.750 25 E HN 0.261 nan 8.360 nan 0.000 0.452 26 L N 1.569 122.857 121.223 0.107 0.000 2.042 26 L HA -0.172 4.168 4.340 0.000 0.000 0.210 26 L C 2.119 179.137 176.870 0.247 0.000 1.076 26 L CA 1.916 56.873 54.840 0.195 0.000 0.749 26 L CB -0.310 41.812 42.059 0.107 0.000 0.893 26 L HN -0.002 nan 8.230 nan 0.000 0.432 27 K N -0.891 119.604 120.400 0.158 0.000 2.057 27 K HA -0.142 4.178 4.320 0.000 0.000 0.207 27 K C 2.082 178.793 176.600 0.185 0.000 1.049 27 K CA 1.318 57.693 56.287 0.146 0.000 0.931 27 K CB -0.039 32.512 32.500 0.086 0.000 0.714 27 K HN 0.246 nan 8.250 nan 0.000 0.440 28 K N 0.193 120.693 120.400 0.166 0.000 2.025 28 K HA -0.040 4.280 4.320 0.000 0.000 0.207 28 K C 2.311 179.064 176.600 0.254 0.000 1.049 28 K CA 1.160 57.548 56.287 0.168 0.000 0.933 28 K CB -0.220 32.348 32.500 0.114 0.000 0.714 28 K HN -0.010 nan 8.250 nan 0.000 0.438 29 S N 1.808 117.692 115.700 0.307 0.000 2.356 29 S HA -0.071 4.399 4.470 0.000 0.000 0.223 29 S C 2.110 177.004 174.600 0.490 0.000 1.032 29 S CA 0.985 59.424 58.200 0.398 0.000 1.005 29 S CB -0.278 63.212 63.200 0.485 0.000 0.867 29 S HN 0.186 nan 8.310 nan 0.000 0.449 30 L N 0.293 121.817 121.223 0.502 0.000 2.042 30 L HA -0.189 4.151 4.340 0.000 0.000 0.210 30 L C 2.446 179.511 176.870 0.326 0.000 1.076 30 L CA 1.712 56.763 54.840 0.351 0.000 0.749 30 L CB -0.545 41.663 42.059 0.249 0.000 0.893 30 L HN 0.414 nan 8.230 nan 0.000 0.432 31 H N -0.340 118.849 119.070 0.199 0.000 2.387 31 H HA -0.127 4.429 4.556 0.000 0.000 0.299 31 H C 2.126 177.542 175.328 0.147 0.000 1.090 31 H CA 1.369 57.507 56.048 0.151 0.000 1.332 31 H CB 0.159 29.980 29.762 0.097 0.000 1.386 31 H HN 0.317 nan 8.280 nan 0.000 0.516 32 A N 1.101 124.060 122.820 0.232 0.000 1.865 32 A HA -0.157 4.163 4.320 0.000 0.000 0.217 32 A C 2.426 180.024 177.584 0.023 0.000 1.191 32 A CA 1.922 54.044 52.037 0.142 0.000 0.623 32 A CB -0.920 18.177 19.000 0.161 0.000 0.826 32 A HN 0.698 nan 8.150 nan 0.000 0.444 33 I N -5.878 114.684 120.570 -0.013 0.000 2.876 33 I HA 0.125 4.295 4.170 0.000 0.000 0.264 33 I C 1.742 177.683 176.117 -0.293 0.000 1.204 33 I CA 1.064 62.224 61.300 -0.234 0.000 1.485 33 I CB -0.203 37.529 38.000 -0.446 0.000 1.103 33 I HN 0.096 nan 8.210 nan 0.000 0.446 34 F N 1.909 121.860 119.950 0.002 0.000 2.714 34 F HA 0.085 4.612 4.527 0.000 0.000 0.294 34 F C 2.825 178.759 175.800 0.223 0.000 1.120 34 F CA 0.768 58.897 58.000 0.215 0.000 1.398 34 F CB -0.074 38.988 39.000 0.103 0.000 1.120 34 F HN 0.160 nan 8.300 nan 0.000 0.589 35 S N 1.539 117.267 115.700 0.047 0.000 2.383 35 S HA -0.286 4.184 4.470 0.000 0.000 0.229 35 S C 2.060 176.682 174.600 0.037 0.000 1.030 35 S CA 1.410 59.572 58.200 -0.063 0.000 1.002 35 S CB -0.695 62.323 63.200 -0.303 0.000 0.829 35 S HN 0.511 nan 8.310 nan 0.000 0.467 36 R N 0.147 120.589 120.500 -0.096 0.000 2.355 36 R HA 0.098 4.438 4.340 0.000 0.000 0.219 36 R C 1.161 177.279 176.300 -0.304 0.000 1.107 36 R CA 1.272 57.234 56.100 -0.231 0.000 1.021 36 R CB -1.162 28.909 30.300 -0.381 0.000 0.852 36 R HN 0.479 nan 8.270 nan 0.000 0.475 37 F N 0.419 120.398 119.950 0.048 0.000 2.743 37 F HA 0.362 4.889 4.527 0.000 0.000 0.297 37 F C 1.289 177.065 175.800 -0.040 0.000 1.131 37 F CA 0.872 58.851 58.000 -0.035 0.000 1.426 37 F CB 0.467 39.401 39.000 -0.109 0.000 1.116 37 F HN 0.368 nan 8.300 nan 0.000 0.583 38 G N -0.305 108.632 108.800 0.229 0.000 2.359 38 G HA2 0.010 3.970 3.960 0.000 0.000 0.314 38 G HA3 0.010 3.970 3.960 0.000 0.000 0.314 38 G C -1.385 173.697 174.900 0.302 0.000 1.364 38 G CA -1.189 44.034 45.100 0.205 0.000 0.978 38 G HN -0.008 nan 8.290 nan 0.000 0.615 39 Q N -0.679 119.256 119.800 0.226 0.000 2.304 39 Q HA 0.365 4.705 4.340 0.000 0.000 0.301 39 Q C -0.058 176.087 176.000 0.241 0.000 1.063 39 Q CA 0.407 56.331 55.803 0.202 0.000 0.947 39 Q CB 0.243 29.072 28.738 0.151 0.000 1.201 39 Q HN 0.435 nan 8.270 nan 0.000 0.389 40 I N 5.766 126.420 120.570 0.141 0.000 2.362 40 I HA 0.054 4.224 4.170 0.000 0.000 0.289 40 I C 0.589 176.735 176.117 0.048 0.000 0.994 40 I CA -0.445 60.859 61.300 0.006 0.000 1.158 40 I CB 1.386 39.332 38.000 -0.090 0.000 1.315 40 I HN 0.766 nan 8.210 nan 0.000 0.451 41 L N 3.817 125.055 121.223 0.025 0.000 2.179 41 L HA 0.135 4.475 4.340 0.000 0.000 0.208 41 L C 0.261 177.140 176.870 0.015 0.000 1.096 41 L CA 0.997 55.858 54.840 0.034 0.000 0.779 41 L CB -0.156 41.926 42.059 0.039 0.000 0.922 41 L HN 0.658 nan 8.230 nan 0.000 0.443 42 D N -1.893 118.500 120.400 -0.011 0.000 2.807 42 D HA 0.387 5.027 4.640 0.000 0.000 0.279 42 D C -1.571 174.713 176.300 -0.028 0.000 1.247 42 D CA -0.455 53.542 54.000 -0.005 0.000 0.749 42 D CB 1.415 42.215 40.800 -0.000 0.000 1.264 42 D HN -0.162 nan 8.370 nan 0.000 0.421 43 I N 1.650 122.220 120.570 -0.000 0.000 2.512 43 I HA 0.342 4.512 4.170 0.000 0.000 0.287 43 I C -1.055 175.084 176.117 0.037 0.000 1.069 43 I CA -0.847 60.453 61.300 -0.000 0.000 1.056 43 I CB 1.674 39.683 38.000 0.015 0.000 1.229 43 I HN 0.164 nan 8.210 nan 0.000 0.429 44 L N 7.661 128.931 121.223 0.078 0.000 2.298 44 L HA 0.596 4.936 4.340 0.000 0.000 0.284 44 L C -0.173 176.782 176.870 0.142 0.000 1.013 44 L CA -0.534 54.365 54.840 0.098 0.000 0.824 44 L CB 1.568 43.678 42.059 0.085 0.000 1.221 44 L HN 0.234 nan 8.230 nan 0.000 0.418 45 V N 1.804 121.774 119.914 0.093 0.000 2.914 45 V HA 0.866 4.986 4.120 0.000 0.000 0.314 45 V C -0.333 175.803 176.094 0.070 0.000 1.084 45 V CA -0.555 61.796 62.300 0.086 0.000 0.963 45 V CB 2.335 34.194 31.823 0.061 0.000 1.025 45 V HN 0.754 nan 8.190 nan 0.000 0.432 46 S N 1.539 117.280 115.700 0.068 0.000 2.570 46 S HA 0.579 5.049 4.470 0.000 0.000 0.270 46 S C -0.299 174.326 174.600 0.041 0.000 1.149 46 S CA -0.688 57.543 58.200 0.052 0.000 0.837 46 S CB 1.984 65.222 63.200 0.063 0.000 1.124 46 S HN 0.686 nan 8.310 nan 0.000 0.465 47 R N 1.100 121.617 120.500 0.029 0.000 2.535 47 R HA 0.202 4.542 4.340 0.000 0.000 0.323 47 R C 0.545 176.858 176.300 0.021 0.000 0.979 47 R CA 0.095 56.207 56.100 0.020 0.000 1.120 47 R CB 0.440 30.745 30.300 0.008 0.000 1.306 47 R HN 0.760 nan 8.270 nan 0.000 0.540 48 S N 0.692 116.408 115.700 0.027 0.000 2.572 48 S HA -0.062 4.408 4.470 0.000 0.000 0.262 48 S C 1.384 176.002 174.600 0.029 0.000 1.375 48 S CA -0.454 57.761 58.200 0.026 0.000 0.996 48 S CB 0.852 64.069 63.200 0.029 0.000 0.892 48 S HN 0.165 nan 8.310 nan 0.000 0.562 49 L N 0.874 122.112 121.223 0.025 0.000 2.042 49 L HA -0.052 4.288 4.340 0.000 0.000 0.210 49 L C 2.480 179.372 176.870 0.037 0.000 1.076 49 L CA 2.082 56.938 54.840 0.026 0.000 0.749 49 L CB -0.851 41.221 42.059 0.021 0.000 0.893 49 L HN 0.929 nan 8.230 nan 0.000 0.432 50 K N -1.442 118.983 120.400 0.043 0.000 2.155 50 K HA -0.092 4.228 4.320 0.000 0.000 0.203 50 K C 1.460 178.109 176.600 0.082 0.000 1.052 50 K CA 1.189 57.510 56.287 0.057 0.000 0.948 50 K CB 0.055 32.587 32.500 0.053 0.000 0.728 50 K HN 0.300 nan 8.250 nan 0.000 0.448 51 M N 1.841 121.491 119.600 0.083 0.000 2.371 51 M HA 0.077 4.557 4.480 0.000 0.000 0.246 51 M C 0.046 176.396 176.300 0.083 0.000 1.103 51 M CA 0.016 55.385 55.300 0.114 0.000 1.010 51 M CB 0.225 32.904 32.600 0.131 0.000 1.457 51 M HN 0.088 nan 8.290 nan 0.000 0.486 52 R N 0.181 120.714 120.500 0.054 0.000 2.694 52 R HA 0.392 4.732 4.340 0.000 0.000 0.268 52 R C 0.899 177.212 176.300 0.021 0.000 1.061 52 R CA 0.905 57.024 56.100 0.032 0.000 1.133 52 R CB -0.066 30.247 30.300 0.021 0.000 1.020 52 R HN 0.304 nan 8.270 nan 0.000 0.475 53 G N 0.691 109.493 108.800 0.004 0.000 2.155 53 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 53 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 53 G C -0.385 174.478 174.900 -0.062 0.000 0.983 53 G CA 0.714 45.808 45.100 -0.010 0.000 0.676 53 G HN 0.687 nan 8.290 nan 0.000 0.528 54 Q N -1.038 118.708 119.800 -0.090 0.000 2.484 54 Q HA 0.853 5.193 4.340 0.000 0.000 0.285 54 Q C -0.291 175.564 176.000 -0.241 0.000 1.097 54 Q CA -0.255 55.383 55.803 -0.274 0.000 0.802 54 Q CB 2.458 31.064 28.738 -0.221 0.000 1.444 54 Q HN 1.263 nan 8.270 nan 0.000 0.429 55 A N 0.779 123.311 122.820 -0.480 0.000 2.594 55 A HA 0.736 5.056 4.320 0.000 0.000 0.296 55 A C -1.998 175.288 177.584 -0.496 0.000 1.061 55 A CA -0.621 51.253 52.037 -0.272 0.000 0.689 55 A CB 0.979 19.884 19.000 -0.158 0.000 1.280 55 A HN 0.520 nan 8.150 nan 0.000 0.406 56 F N 1.445 121.337 119.950 -0.096 0.000 2.382 56 F HA 0.471 4.998 4.527 0.000 0.000 0.361 56 F C 0.114 175.830 175.800 -0.141 0.000 1.109 56 F CA -0.674 57.284 58.000 -0.070 0.000 1.031 56 F CB 1.962 40.972 39.000 0.015 0.000 1.234 56 F HN 0.266 nan 8.300 nan 0.000 0.445 57 V N 5.391 125.208 119.914 -0.161 0.000 2.385 57 V HA 0.252 4.372 4.120 0.000 0.000 0.269 57 V C 0.350 176.270 176.094 -0.289 0.000 1.043 57 V CA -0.471 61.625 62.300 -0.340 0.000 0.906 57 V CB 0.757 32.160 31.823 -0.701 0.000 0.995 57 V HN 0.500 nan 8.190 nan 0.000 0.467 58 I N 6.008 126.451 120.570 -0.212 0.000 2.291 58 I HA 0.350 4.520 4.170 0.000 0.000 0.290 58 I C -0.331 175.717 176.117 -0.114 0.000 1.050 58 I CA -0.052 61.205 61.300 -0.071 0.000 1.245 58 I CB 0.385 38.394 38.000 0.014 0.000 1.405 58 I HN 0.382 nan 8.210 nan 0.000 0.478 59 F N 5.331 125.331 119.950 0.084 0.000 2.375 59 F HA 0.232 4.759 4.527 0.000 0.000 0.333 59 F C 1.596 177.495 175.800 0.164 0.000 1.104 59 F CA -0.299 57.758 58.000 0.095 0.000 1.149 59 F CB 1.005 40.040 39.000 0.059 0.000 1.190 59 F HN 0.417 nan 8.300 nan 0.000 0.533 60 K N 0.828 121.446 120.400 0.362 0.000 2.148 60 K HA -0.041 4.279 4.320 0.000 0.000 0.204 60 K C -0.310 176.508 176.600 0.363 0.000 1.050 60 K CA 1.266 57.735 56.287 0.303 0.000 0.942 60 K CB 0.175 32.797 32.500 0.203 0.000 0.724 60 K HN 0.647 nan 8.250 nan 0.000 0.446 61 E N 0.166 120.495 120.200 0.216 0.000 2.234 61 E HA 0.077 4.427 4.350 0.000 0.000 0.266 61 E C 0.696 177.201 176.600 -0.157 0.000 0.877 61 E CA -0.419 55.990 56.400 0.016 0.000 0.758 61 E CB 2.283 32.001 29.700 0.029 0.000 1.170 61 E HN -0.163 nan 8.360 nan 0.000 0.415 62 V N 1.740 121.405 119.914 -0.416 0.000 2.546 62 V HA -0.311 3.810 4.120 0.000 0.000 0.254 62 V C 2.100 178.109 176.094 -0.143 0.000 1.076 62 V CA 2.386 64.501 62.300 -0.308 0.000 1.087 62 V CB -0.960 30.663 31.823 -0.334 0.000 0.674 62 V HN 0.686 nan 8.190 nan 0.000 0.470 63 S N 0.424 116.050 115.700 -0.123 0.000 2.359 63 S HA -0.236 4.234 4.470 0.000 0.000 0.224 63 S C 2.093 176.606 174.600 -0.144 0.000 1.035 63 S CA 1.669 59.816 58.200 -0.089 0.000 1.018 63 S CB -0.739 62.427 63.200 -0.057 0.000 0.876 63 S HN 0.557 nan 8.310 nan 0.000 0.448 64 S N 2.695 118.271 115.700 -0.207 0.000 2.353 64 S HA -0.044 4.426 4.470 0.000 0.000 0.222 64 S C 2.332 176.438 174.600 -0.822 0.000 1.035 64 S CA 1.190 59.136 58.200 -0.424 0.000 1.025 64 S CB -0.914 62.035 63.200 -0.417 0.000 0.902 64 S HN 0.752 nan 8.310 nan 0.000 0.440 65 A N 0.860 123.281 122.820 -0.664 0.000 2.076 65 A HA -0.096 4.224 4.320 0.000 0.000 0.220 65 A C 2.192 179.595 177.584 -0.303 0.000 1.160 65 A CA 1.864 53.633 52.037 -0.446 0.000 0.653 65 A CB -0.895 18.147 19.000 0.070 0.000 0.801 65 A HN 0.512 nan 8.150 nan 0.000 0.455 66 T N 0.341 114.782 114.554 -0.188 0.000 2.976 66 T HA -0.062 4.288 4.350 0.000 0.000 0.257 66 T C 1.758 176.345 174.700 -0.188 0.000 1.051 66 T CA 1.036 63.080 62.100 -0.093 0.000 1.141 66 T CB -0.268 68.623 68.868 0.037 0.000 0.881 66 T HN 0.554 nan 8.240 nan 0.000 0.461 67 N N 2.255 120.832 118.700 -0.205 0.000 2.080 67 N HA 0.006 4.746 4.740 0.000 0.000 0.189 67 N C 2.268 177.477 175.510 -0.501 0.000 1.036 67 N CA 1.310 54.275 53.050 -0.141 0.000 0.846 67 N CB -0.830 37.751 38.487 0.156 0.000 1.015 67 N HN 0.375 nan 8.380 nan 0.000 0.423 68 A N 1.978 124.162 122.820 -1.061 0.000 1.884 68 A HA -0.179 4.141 4.320 0.000 0.000 0.219 68 A C 2.218 179.453 177.584 -0.581 0.000 1.197 68 A CA 1.541 52.717 52.037 -1.435 0.000 0.637 68 A CB -0.983 17.526 19.000 -0.819 0.000 0.827 68 A HN 0.249 nan 8.150 nan 0.000 0.450 69 L N -0.208 120.761 121.223 -0.425 0.000 2.042 69 L HA -0.158 4.182 4.340 0.000 0.000 0.210 69 L C 2.410 179.150 176.870 -0.217 0.000 1.076 69 L CA 2.181 56.830 54.840 -0.319 0.000 0.749 69 L CB -0.741 41.031 42.059 -0.479 0.000 0.893 69 L HN 0.424 nan 8.230 nan 0.000 0.432 70 R N -1.475 118.910 120.500 -0.193 0.000 2.100 70 R HA 0.039 4.379 4.340 0.000 0.000 0.220 70 R C 2.171 178.429 176.300 -0.070 0.000 1.091 70 R CA 1.165 57.205 56.100 -0.100 0.000 0.986 70 R CB -0.324 29.940 30.300 -0.059 0.000 0.888 70 R HN 0.351 nan 8.270 nan 0.000 0.444 71 S N 0.724 116.368 115.700 -0.093 0.000 2.371 71 S HA 0.000 4.471 4.470 0.000 0.000 0.224 71 S C 1.696 176.283 174.600 -0.020 0.000 1.029 71 S CA 1.008 59.209 58.200 0.002 0.000 0.978 71 S CB 0.100 63.417 63.200 0.195 0.000 0.833 71 S HN 0.164 nan 8.310 nan 0.000 0.466 72 M N 1.003 120.529 119.600 -0.124 0.000 2.428 72 M HA 0.277 4.758 4.480 0.000 0.000 0.239 72 M C 0.518 176.827 176.300 0.015 0.000 1.121 72 M CA 0.036 55.266 55.300 -0.118 0.000 1.019 72 M CB -1.290 31.109 32.600 -0.335 0.000 1.485 72 M HN 0.197 nan 8.290 nan 0.000 0.484 73 Q N 1.534 121.333 119.800 -0.002 0.000 2.269 73 Q HA 0.280 4.620 4.340 0.000 0.000 0.300 73 Q C 1.162 177.200 176.000 0.063 0.000 1.070 73 Q CA 1.752 57.566 55.803 0.019 0.000 0.957 73 Q CB 0.026 28.758 28.738 -0.010 0.000 1.131 73 Q HN 0.678 nan 8.270 nan 0.000 0.377 74 G N 3.612 112.455 108.800 0.071 0.000 2.168 74 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 74 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 74 G C -0.144 174.819 174.900 0.105 0.000 0.977 74 G CA 0.114 45.257 45.100 0.071 0.000 0.659 74 G HN 0.704 nan 8.290 nan 0.000 0.533 75 F N 2.369 122.310 119.950 -0.015 0.000 2.578 75 F HA 0.506 5.033 4.527 0.000 0.000 0.381 75 F C -1.677 174.145 175.800 0.037 0.000 1.069 75 F CA -2.013 55.979 58.000 -0.013 0.000 1.231 75 F CB 0.748 39.706 39.000 -0.071 0.000 1.086 75 F HN -0.044 nan 8.300 nan 0.000 0.564 76 P HA 0.078 nan 4.420 nan 0.000 0.271 76 P C -1.398 175.634 177.300 -0.447 0.000 1.226 76 P CA 0.464 63.296 63.100 -0.447 0.000 0.765 76 P CB 0.199 31.643 31.700 -0.426 0.000 0.835 77 F N 4.826 124.644 119.950 -0.219 0.000 2.585 77 F HA 0.306 4.833 4.527 0.000 0.000 0.319 77 F C -0.630 175.192 175.800 0.036 0.000 1.165 77 F CA -0.679 57.278 58.000 -0.073 0.000 0.949 77 F CB 0.795 39.894 39.000 0.165 0.000 1.218 77 F HN 0.288 nan 8.300 nan 0.000 0.453 78 Y N 5.469 125.599 120.300 -0.283 0.000 3.305 78 Y HA -0.297 4.253 4.550 0.000 0.000 0.212 78 Y C 0.870 176.716 175.900 -0.090 0.000 1.248 78 Y CA 1.256 59.221 58.100 -0.225 0.000 1.359 78 Y CB -1.638 36.671 38.460 -0.252 0.000 1.407 78 Y HN 0.765 nan 8.280 nan 0.000 0.572 79 D N -2.667 117.734 120.400 0.001 0.000 3.046 79 D HA -0.216 4.424 4.640 0.000 0.000 0.210 79 D C 0.121 176.435 176.300 0.023 0.000 1.124 79 D CA 1.559 55.559 54.000 -0.000 0.000 0.986 79 D CB -0.733 40.074 40.800 0.012 0.000 1.118 79 D HN 0.568 nan 8.370 nan 0.000 0.416 80 K N 0.038 120.480 120.400 0.069 0.000 2.316 80 K HA 0.506 4.826 4.320 0.000 0.000 0.251 80 K C -2.831 173.814 176.600 0.076 0.000 0.934 80 K CA -1.778 54.553 56.287 0.073 0.000 0.802 80 K CB 2.402 34.963 32.500 0.101 0.000 1.171 80 K HN -0.257 nan 8.250 nan 0.000 0.426 81 P HA 0.110 nan 4.420 nan 0.000 0.280 81 P C -0.681 176.660 177.300 0.068 0.000 1.300 81 P CA -0.044 63.080 63.100 0.040 0.000 0.785 81 P CB 0.471 32.184 31.700 0.021 0.000 0.874 82 M N 4.022 123.683 119.600 0.102 0.000 2.269 82 M HA 0.026 4.506 4.480 0.000 0.000 0.350 82 M C 0.659 176.989 176.300 0.050 0.000 1.429 82 M CA 0.387 55.741 55.300 0.091 0.000 1.063 82 M CB 0.165 32.841 32.600 0.125 0.000 1.841 82 M HN 0.177 nan 8.290 nan 0.000 0.455 83 R N 5.672 126.180 120.500 0.013 0.000 2.255 83 R HA 0.628 4.968 4.340 0.000 0.000 0.326 83 R C -1.648 174.633 176.300 -0.031 0.000 0.986 83 R CA -0.415 55.687 56.100 0.003 0.000 0.847 83 R CB 0.713 31.022 30.300 0.014 0.000 1.111 83 R HN 0.723 nan 8.270 nan 0.000 0.452 84 I N 3.583 124.135 120.570 -0.030 0.000 2.530 84 I HA 0.388 4.558 4.170 0.000 0.000 0.297 84 I C -0.184 175.893 176.117 -0.066 0.000 1.011 84 I CA -0.807 60.450 61.300 -0.071 0.000 1.107 84 I CB 2.214 40.158 38.000 -0.092 0.000 1.285 84 I HN 0.653 nan 8.210 nan 0.000 0.436 85 Q N 2.919 122.689 119.800 -0.051 0.000 2.857 85 Q HA 0.511 4.851 4.340 0.000 0.000 0.319 85 Q C -1.751 174.197 176.000 -0.087 0.000 0.963 85 Q CA -0.969 54.812 55.803 -0.037 0.000 0.770 85 Q CB 2.284 31.076 28.738 0.090 0.000 1.492 85 Q HN 0.374 nan 8.270 nan 0.000 0.493 86 Y N 0.316 120.642 120.300 0.043 0.000 2.352 86 Y HA 0.546 5.096 4.550 0.000 0.000 0.326 86 Y C 0.228 176.170 175.900 0.070 0.000 1.166 86 Y CA -0.555 57.576 58.100 0.052 0.000 1.182 86 Y CB 1.392 39.870 38.460 0.031 0.000 1.216 86 Y HN 0.665 nan 8.280 nan 0.000 0.474 87 A N 3.249 126.244 122.820 0.292 0.000 2.445 87 A HA 0.171 4.491 4.320 0.000 0.000 0.242 87 A C 1.138 178.820 177.584 0.164 0.000 1.075 87 A CA -0.373 51.818 52.037 0.256 0.000 0.777 87 A CB 0.361 19.590 19.000 0.382 0.000 1.013 87 A HN 1.020 nan 8.150 nan 0.000 0.493 88 K N -0.082 120.373 120.400 0.091 0.000 1.978 88 K HA -0.086 4.234 4.320 0.000 0.000 0.214 88 K C 1.372 178.001 176.600 0.048 0.000 1.049 88 K CA 2.068 58.381 56.287 0.045 0.000 0.939 88 K CB -0.294 32.210 32.500 0.006 0.000 0.721 88 K HN 0.942 nan 8.250 nan 0.000 0.441 89 T N -1.256 113.326 114.554 0.048 0.000 2.876 89 T HA 0.234 4.584 4.350 0.000 0.000 0.277 89 T C -0.299 174.428 174.700 0.045 0.000 0.997 89 T CA -1.067 61.050 62.100 0.030 0.000 0.966 89 T CB 1.207 70.076 68.868 0.002 0.000 1.312 89 T HN -0.178 nan 8.240 nan 0.000 0.598 90 D N 0.741 121.154 120.400 0.021 0.000 2.312 90 D HA 0.532 5.172 4.640 0.000 0.000 0.248 90 D C -0.360 175.935 176.300 -0.009 0.000 1.086 90 D CA -0.123 53.889 54.000 0.020 0.000 0.948 90 D CB 1.228 42.024 40.800 -0.006 0.000 1.162 90 D HN 0.539 nan 8.370 nan 0.000 0.446 91 S N 0.731 116.427 115.700 -0.006 0.000 2.554 91 S HA 0.101 4.571 4.470 0.000 0.000 0.278 91 S C 0.557 175.129 174.600 -0.046 0.000 1.242 91 S CA -0.770 57.406 58.200 -0.040 0.000 1.051 91 S CB 1.133 64.324 63.200 -0.014 0.000 0.986 91 S HN 0.318 nan 8.310 nan 0.000 0.502 92 D N 2.002 122.368 120.400 -0.056 0.000 2.190 92 D HA -0.142 4.498 4.640 0.000 0.000 0.200 92 D C 1.886 178.161 176.300 -0.043 0.000 0.992 92 D CA 1.003 54.974 54.000 -0.048 0.000 0.854 92 D CB -0.178 40.594 40.800 -0.047 0.000 0.936 92 D HN 0.485 nan 8.370 nan 0.000 0.462 93 I N 0.101 120.648 120.570 -0.038 0.000 2.454 93 I HA -0.185 3.985 4.170 0.000 0.000 0.254 93 I C 2.163 178.254 176.117 -0.043 0.000 1.156 93 I CA 0.751 62.032 61.300 -0.031 0.000 1.433 93 I CB -0.947 37.042 38.000 -0.019 0.000 1.082 93 I HN 0.026 nan 8.210 nan 0.000 0.432 94 I N 1.247 121.780 120.570 -0.061 0.000 2.703 94 I HA 0.009 4.179 4.170 0.000 0.000 0.259 94 I C 2.747 178.797 176.117 -0.110 0.000 1.151 94 I CA 1.006 62.235 61.300 -0.118 0.000 1.470 94 I CB -1.007 36.890 38.000 -0.172 0.000 1.112 94 I HN 0.119 nan 8.210 nan 0.000 0.437 95 A N 1.227 124.002 122.820 -0.074 0.000 1.858 95 A HA -0.202 4.118 4.320 0.000 0.000 0.216 95 A C 2.026 179.581 177.584 -0.048 0.000 1.190 95 A CA 1.322 53.324 52.037 -0.058 0.000 0.617 95 A CB -0.607 18.367 19.000 -0.043 0.000 0.827 95 A HN 0.323 nan 8.150 nan 0.000 0.443 96 K N -1.118 119.258 120.400 -0.041 0.000 2.675 96 K HA -0.007 4.313 4.320 0.000 0.000 0.194 96 K C 0.875 177.457 176.600 -0.030 0.000 1.029 96 K CA 0.855 57.123 56.287 -0.031 0.000 0.980 96 K CB -0.275 32.209 32.500 -0.026 0.000 0.803 96 K HN 0.617 nan 8.250 nan 0.000 0.493 97 M N -1.291 118.284 119.600 -0.042 0.000 2.222 97 M HA 0.106 4.586 4.480 0.000 0.000 0.175 97 M C -0.011 176.263 176.300 -0.044 0.000 2.011 97 M CA -0.211 55.067 55.300 -0.038 0.000 1.070 97 M CB 0.363 32.936 32.600 -0.044 0.000 1.478 97 M HN -0.203 nan 8.290 nan 0.000 0.620 98 K N 0.000 120.355 120.400 -0.075 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 98 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543