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 3ia0_1_I DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.239 121.442 120.200 0.005 0.000 2.272 4 E HA 0.363 4.712 4.350 -0.001 0.000 0.269 4 E C -1.380 175.224 176.600 0.007 0.000 0.877 4 E CA -0.666 55.737 56.400 0.006 0.000 0.755 4 E CB 2.237 31.941 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.750 123.255 120.500 0.008 0.000 2.295 5 R HA 0.484 4.823 4.340 -0.001 0.000 0.324 5 R C -0.422 175.884 176.300 0.011 0.000 0.968 5 R CA -0.694 55.412 56.100 0.010 0.000 0.837 5 R CB 0.999 31.305 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.647 125.226 120.570 0.014 0.000 2.509 6 I HA 0.391 4.560 4.170 -0.001 0.000 0.293 6 I C 0.352 176.481 176.117 0.020 0.000 1.020 6 I CA -0.982 60.327 61.300 0.015 0.000 1.088 6 I CB 1.865 39.875 38.000 0.016 0.000 1.267 6 I HN 0.536 nan 8.210 nan 0.000 0.430 7 I N 5.064 125.644 120.570 0.017 0.000 2.396 7 I HA 0.247 4.417 4.170 -0.001 0.000 0.292 7 I C -0.032 176.099 176.117 0.024 0.000 0.999 7 I CA -0.394 60.918 61.300 0.021 0.000 1.310 7 I CB 0.760 38.766 38.000 0.009 0.000 1.404 7 I HN 0.464 nan 8.210 nan 0.000 0.496 8 Q N 6.117 125.944 119.800 0.044 0.000 2.337 8 Q HA 0.308 4.647 4.340 -0.001 0.000 0.264 8 Q C -1.224 174.810 176.000 0.056 0.000 1.007 8 Q CA -0.553 55.285 55.803 0.058 0.000 0.727 8 Q CB 1.986 30.778 28.738 0.089 0.000 1.256 8 Q HN 0.518 nan 8.270 nan 0.000 0.467 9 E N 3.305 123.492 120.200 -0.022 0.000 2.166 9 E HA 0.126 4.475 4.350 -0.001 0.000 0.279 9 E C -0.651 175.893 176.600 -0.092 0.000 1.095 9 E CA -0.202 56.111 56.400 -0.145 0.000 0.888 9 E CB 0.212 29.829 29.700 -0.138 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.534 121.483 119.950 -0.002 0.000 2.384 10 F HA 0.547 5.074 4.527 -0.000 0.000 0.338 10 F C -0.037 175.761 175.800 -0.004 0.000 1.103 10 F CA -1.193 56.806 58.000 -0.002 0.000 1.157 10 F CB 0.561 39.562 39.000 0.000 0.000 1.167 10 F HN 0.061 nan 8.300 nan 0.000 0.529 11 V N -0.170 119.859 119.914 0.191 0.000 3.087 11 V HA 0.686 4.805 4.120 -0.001 0.000 0.306 11 V C -2.757 173.399 176.094 0.102 0.000 1.187 11 V CA -2.092 60.277 62.300 0.115 0.000 0.999 11 V CB 1.071 32.910 31.823 0.025 0.000 1.049 11 V HN 0.758 nan 8.190 nan 0.000 0.431 12 P HA 0.510 nan 4.420 nan 0.000 0.271 12 P C 0.359 177.654 177.300 -0.010 0.000 1.216 12 P CA 0.462 63.584 63.100 0.037 0.000 0.776 12 P CB 0.708 32.427 31.700 0.032 0.000 0.881 13 G N 1.603 110.385 108.800 -0.029 0.000 2.580 13 G HA2 0.365 4.325 3.960 -0.001 0.000 0.278 13 G HA3 0.365 4.325 3.960 -0.001 0.000 0.278 13 G C -0.802 173.997 174.900 -0.167 0.000 1.212 13 G CA -0.717 44.335 45.100 -0.080 0.000 0.939 13 G HN 0.416 nan 8.290 nan 0.000 0.513 14 K N 0.630 120.851 120.400 -0.298 0.000 2.389 14 K HA 0.323 4.643 4.320 -0.001 0.000 0.261 14 K C -0.634 175.613 176.600 -0.589 0.000 1.014 14 K CA -0.217 55.651 56.287 -0.698 0.000 0.920 14 K CB 1.506 33.405 32.500 -1.001 0.000 1.149 14 K HN 0.605 nan 8.250 nan 0.000 0.444 15 Q N 1.957 121.589 119.800 -0.280 0.000 2.352 15 Q HA 0.230 4.570 4.340 -0.001 0.000 0.270 15 Q C -1.632 174.490 176.000 0.203 0.000 1.006 15 Q CA -0.707 55.109 55.803 0.022 0.000 0.880 15 Q CB 2.023 30.756 28.738 -0.010 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.975 124.024 119.914 0.225 0.000 2.334 16 V HA 0.196 4.315 4.120 -0.001 0.000 0.267 16 V C 0.667 176.815 176.094 0.089 0.000 1.040 16 V CA 0.007 62.395 62.300 0.146 0.000 0.866 16 V CB 0.808 32.697 31.823 0.110 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.379 119.977 114.554 0.072 0.000 2.937 17 T HA 0.199 4.549 4.350 -0.001 0.000 0.260 17 T C 0.237 174.966 174.700 0.048 0.000 1.051 17 T CA 0.939 63.070 62.100 0.052 0.000 1.141 17 T CB -0.063 68.831 68.868 0.044 0.000 0.879 17 T HN 0.553 nan 8.240 nan 0.000 0.459 18 L N -1.865 119.389 121.223 0.052 0.000 2.466 18 L HA 0.918 5.258 4.340 -0.001 0.000 0.258 18 L C -1.522 175.386 176.870 0.063 0.000 0.973 18 L CA -1.813 53.062 54.840 0.058 0.000 0.826 18 L CB 1.688 43.778 42.059 0.053 0.000 1.372 18 L HN -0.143 nan 8.230 nan 0.000 0.409 19 A N 0.652 123.517 122.820 0.075 0.000 2.651 19 A HA 0.684 5.004 4.320 -0.001 0.000 0.290 19 A C -1.553 176.084 177.584 0.088 0.000 1.185 19 A CA -0.205 51.868 52.037 0.061 0.000 0.746 19 A CB -0.011 19.003 19.000 0.025 0.000 1.213 19 A HN 0.963 nan 8.150 nan 0.000 0.429 20 H N 2.058 121.125 119.070 -0.006 0.000 2.495 20 H HA 0.644 5.199 4.556 -0.001 0.000 0.348 20 H C -0.869 174.453 175.328 -0.010 0.000 1.113 20 H CA -0.625 55.421 56.048 -0.004 0.000 1.195 20 H CB 1.378 31.142 29.762 0.004 0.000 1.521 20 H HN 0.580 nan 8.280 nan 0.000 0.509 21 L N 6.901 127.902 121.223 -0.370 0.000 2.295 21 L HA 0.468 4.807 4.340 -0.001 0.000 0.285 21 L C -1.207 175.548 176.870 -0.190 0.000 1.035 21 L CA -0.559 54.156 54.840 -0.208 0.000 0.806 21 L CB 0.627 42.577 42.059 -0.182 0.000 1.214 21 L HN 0.789 nan 8.230 nan 0.000 0.426 22 I N 5.510 126.063 120.570 -0.029 0.000 2.495 22 I HA 0.309 4.478 4.170 -0.001 0.000 0.277 22 I C 0.208 176.291 176.117 -0.058 0.000 1.045 22 I CA -0.436 60.873 61.300 0.015 0.000 1.135 22 I CB 1.662 39.727 38.000 0.108 0.000 1.241 22 I HN 0.722 nan 8.210 nan 0.000 0.469 23 A N 4.055 126.793 122.820 -0.137 0.000 2.363 23 A HA 0.483 4.803 4.320 -0.001 0.000 0.270 23 A C 0.115 177.490 177.584 -0.348 0.000 1.121 23 A CA 0.013 51.822 52.037 -0.380 0.000 0.800 23 A CB -0.291 18.387 19.000 -0.537 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.083 118.999 119.070 0.021 0.000 2.794 24 H HA -0.117 4.439 4.556 -0.001 0.000 0.334 24 H C -2.240 173.101 175.328 0.023 0.000 1.154 24 H CA 0.272 56.331 56.048 0.018 0.000 1.129 24 H CB -1.518 28.253 29.762 0.014 0.000 1.600 24 H HN 0.604 nan 8.280 nan 0.000 0.410 25 P HA 0.068 nan 4.420 nan 0.000 0.220 25 P C 1.062 178.399 177.300 0.060 0.000 1.152 25 P CA 1.638 64.776 63.100 0.063 0.000 0.812 25 P CB 0.598 32.323 31.700 0.042 0.000 0.792 26 G N 0.106 108.942 108.800 0.060 0.000 2.690 26 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.686 26 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.686 26 G C 0.475 175.391 174.900 0.026 0.000 1.277 26 G CA -0.063 45.063 45.100 0.043 0.000 0.799 26 G HN 0.207 nan 8.290 nan 0.000 0.613 27 E N -0.153 120.057 120.200 0.018 0.000 2.106 27 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 27 E C 2.014 178.618 176.600 0.007 0.000 0.984 27 E CA 1.598 58.002 56.400 0.007 0.000 0.806 27 E CB -0.003 29.699 29.700 0.003 0.000 0.750 27 E HN 0.673 nan 8.360 nan 0.000 0.458 28 E N 0.237 120.444 120.200 0.011 0.000 2.031 28 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 28 E C 2.244 178.853 176.600 0.014 0.000 0.994 28 E CA 1.140 57.546 56.400 0.010 0.000 0.800 28 E CB -0.176 29.530 29.700 0.010 0.000 0.752 28 E HN 0.261 nan 8.360 nan 0.000 0.447 29 L N 0.973 122.208 121.223 0.020 0.000 2.042 29 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 29 L C 2.335 179.223 176.870 0.030 0.000 1.076 29 L CA 2.280 57.136 54.840 0.027 0.000 0.749 29 L CB -0.849 41.230 42.059 0.034 0.000 0.893 29 L HN 0.258 nan 8.230 nan 0.000 0.432 30 A N -0.767 122.066 122.820 0.022 0.000 1.908 30 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 30 A C 2.467 180.058 177.584 0.011 0.000 1.181 30 A CA 2.168 54.213 52.037 0.013 0.000 0.627 30 A CB -0.635 18.360 19.000 -0.008 0.000 0.818 30 A HN 0.499 nan 8.150 nan 0.000 0.445 31 K N -0.600 119.803 120.400 0.006 0.000 2.026 31 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 31 K C 2.040 178.646 176.600 0.009 0.000 1.048 31 K CA 1.397 57.685 56.287 0.002 0.000 0.929 31 K CB -0.077 32.422 32.500 -0.001 0.000 0.713 31 K HN 0.199 nan 8.250 nan 0.000 0.439 32 K N 0.736 121.144 120.400 0.014 0.000 2.032 32 K HA -0.140 4.180 4.320 -0.001 0.000 0.209 32 K C 2.068 178.684 176.600 0.027 0.000 1.048 32 K CA 1.391 57.687 56.287 0.014 0.000 0.927 32 K CB -0.350 32.160 32.500 0.017 0.000 0.712 32 K HN 0.289 nan 8.250 nan 0.000 0.441 33 I N -0.051 120.554 120.570 0.058 0.000 2.546 33 I HA -0.121 4.049 4.170 -0.001 0.000 0.255 33 I C 0.895 177.103 176.117 0.152 0.000 1.163 33 I CA 0.891 62.265 61.300 0.124 0.000 1.457 33 I CB -0.217 37.876 38.000 0.154 0.000 1.092 33 I HN 0.381 nan 8.210 nan 0.000 0.434 34 G N 1.814 110.665 108.800 0.085 0.000 2.248 34 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.252 34 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.252 34 G C -0.012 174.946 174.900 0.098 0.000 1.085 34 G CA 0.152 45.298 45.100 0.076 0.000 0.845 34 G HN 0.359 nan 8.290 nan 0.000 0.494 35 V N -3.745 116.186 119.914 0.029 0.000 3.074 35 V HA 0.970 5.090 4.120 -0.001 0.000 0.314 35 V C -2.193 173.789 176.094 -0.187 0.000 1.117 35 V CA -2.823 59.419 62.300 -0.095 0.000 1.014 35 V CB 1.742 33.518 31.823 -0.078 0.000 1.057 35 V HN 0.079 nan 8.190 nan 0.000 0.438 36 P HA 0.279 nan 4.420 nan 0.000 0.269 36 P C -0.880 176.308 177.300 -0.186 0.000 1.215 36 P CA 0.222 63.145 63.100 -0.295 0.000 0.780 36 P CB 0.331 31.759 31.700 -0.454 0.000 0.898 37 D N 1.050 121.386 120.400 -0.106 0.000 2.383 37 D HA 0.419 5.058 4.640 -0.001 0.000 0.248 37 D C 0.393 176.667 176.300 -0.043 0.000 1.170 37 D CA 0.603 54.570 54.000 -0.056 0.000 0.977 37 D CB 0.251 41.033 40.800 -0.030 0.000 1.120 37 D HN 0.465 nan 8.370 nan 0.000 0.481 38 A N -0.337 122.478 122.820 -0.008 0.000 2.887 38 A HA -0.078 4.241 4.320 -0.001 0.000 0.257 38 A C 0.210 177.802 177.584 0.013 0.000 1.372 38 A CA 1.112 53.157 52.037 0.014 0.000 0.879 38 A CB -2.461 16.544 19.000 0.009 0.000 1.082 38 A HN 1.096 nan 8.150 nan 0.000 0.703 39 V N -4.393 115.521 119.914 0.001 0.000 2.876 39 V HA 0.988 5.108 4.120 -0.001 0.000 0.312 39 V C 0.485 176.583 176.094 0.007 0.000 1.085 39 V CA -0.613 61.702 62.300 0.025 0.000 0.945 39 V CB 1.411 33.279 31.823 0.076 0.000 1.017 39 V HN 1.950 nan 8.190 nan 0.000 0.428 40 A N 3.698 126.513 122.820 -0.008 0.000 2.327 40 A HA 0.805 5.124 4.320 -0.001 0.000 0.255 40 A C -0.195 177.405 177.584 0.027 0.000 1.099 40 A CA -0.350 51.660 52.037 -0.045 0.000 0.801 40 A CB 0.194 19.145 19.000 -0.082 0.000 1.062 40 A HN 0.993 nan 8.150 nan 0.000 0.496 41 I N -0.409 120.167 120.570 0.011 0.000 2.656 41 I HA 0.487 4.657 4.170 -0.001 0.000 0.292 41 I C 0.288 176.417 176.117 0.020 0.000 1.144 41 I CA -0.435 60.891 61.300 0.043 0.000 1.038 41 I CB 2.443 40.473 38.000 0.051 0.000 1.244 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.808 115.613 108.800 0.008 0.000 2.416 42 G HA2 0.771 4.731 3.960 -0.001 0.000 0.324 42 G HA3 0.771 4.731 3.960 -0.001 0.000 0.324 42 G C -1.049 173.844 174.900 -0.012 0.000 1.194 42 G CA -0.356 44.739 45.100 -0.008 0.000 0.922 42 G HN 0.436 nan 8.290 nan 0.000 0.467 43 I N 2.050 122.637 120.570 0.028 0.000 2.436 43 I HA 0.428 4.597 4.170 -0.001 0.000 0.289 43 I C -0.228 175.909 176.117 0.034 0.000 1.010 43 I CA -0.473 60.842 61.300 0.025 0.000 1.098 43 I CB 2.147 40.187 38.000 0.066 0.000 1.266 43 I HN 0.185 nan 8.210 nan 0.000 0.434 44 M N 4.982 124.588 119.600 0.009 0.000 2.393 44 M HA 0.411 4.890 4.480 -0.001 0.000 0.299 44 M C -0.414 175.908 176.300 0.037 0.000 1.103 44 M CA -0.678 54.635 55.300 0.022 0.000 0.910 44 M CB 2.585 35.186 32.600 0.001 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.121 116.705 114.554 0.049 0.000 2.794 45 T HA 0.837 5.187 4.350 -0.001 0.000 0.280 45 T C -0.881 173.860 174.700 0.069 0.000 0.987 45 T CA -0.640 61.496 62.100 0.060 0.000 0.993 45 T CB 0.774 69.676 68.868 0.056 0.000 0.939 45 T HN 0.623 nan 8.240 nan 0.000 0.449 46 L N 2.605 123.876 121.223 0.080 0.000 2.388 46 L HA 0.702 5.041 4.340 -0.001 0.000 0.264 46 L C -0.237 176.701 176.870 0.112 0.000 0.998 46 L CA -0.923 53.984 54.840 0.112 0.000 0.817 46 L CB 2.855 44.975 42.059 0.101 0.000 1.338 46 L HN 0.725 nan 8.230 nan 0.000 0.414 47 T N 1.906 116.541 114.554 0.135 0.000 2.881 47 T HA 0.478 4.828 4.350 -0.001 0.000 0.290 47 T C -2.704 172.037 174.700 0.068 0.000 1.000 47 T CA -1.175 60.972 62.100 0.078 0.000 0.978 47 T CB 2.334 71.220 68.868 0.030 0.000 0.997 47 T HN 0.286 nan 8.240 nan 0.000 0.443 48 P HA 0.217 nan 4.420 nan 0.000 0.277 48 P C 1.169 178.511 177.300 0.070 0.000 1.276 48 P CA -0.289 62.845 63.100 0.057 0.000 0.788 48 P CB 0.455 32.181 31.700 0.044 0.000 1.114 49 G N 0.240 109.069 108.800 0.049 0.000 2.450 49 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 49 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 49 G C 1.124 176.022 174.900 -0.003 0.000 1.130 49 G CA 0.665 45.785 45.100 0.034 0.000 0.760 49 G HN 0.456 nan 8.290 nan 0.000 0.557 50 E N 0.269 120.463 120.200 -0.010 0.000 2.409 50 E HA 0.008 4.357 4.350 -0.001 0.000 0.198 50 E C 2.545 179.144 176.600 -0.001 0.000 1.024 50 E CA 0.832 57.214 56.400 -0.031 0.000 0.861 50 E CB -0.302 29.383 29.700 -0.025 0.000 0.788 50 E HN 0.324 nan 8.360 nan 0.000 0.521 51 T N 0.046 114.627 114.554 0.044 0.000 2.929 51 T HA -0.117 4.233 4.350 -0.001 0.000 0.271 51 T C 1.881 176.576 174.700 -0.008 0.000 1.085 51 T CA 0.920 63.048 62.100 0.047 0.000 1.125 51 T CB -0.159 68.794 68.868 0.142 0.000 0.874 51 T HN 0.298 nan 8.240 nan 0.000 0.494 52 A N 1.625 124.444 122.820 -0.003 0.000 1.972 52 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 52 A C 2.253 179.818 177.584 -0.032 0.000 1.169 52 A CA 1.347 53.376 52.037 -0.013 0.000 0.635 52 A CB -0.623 18.382 19.000 0.008 0.000 0.810 52 A HN 0.511 nan 8.150 nan 0.000 0.446 53 M N -0.664 118.914 119.600 -0.037 0.000 2.156 53 M HA -0.016 4.464 4.480 -0.001 0.000 0.264 53 M C 1.991 178.262 176.300 -0.049 0.000 1.067 53 M CA 1.368 56.643 55.300 -0.042 0.000 1.131 53 M CB -0.526 32.047 32.600 -0.044 0.000 1.368 53 M HN 0.349 nan 8.290 nan 0.000 0.416 54 I N 0.487 121.025 120.570 -0.053 0.000 2.202 54 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 54 I C 2.815 178.879 176.117 -0.088 0.000 1.091 54 I CA 1.245 62.503 61.300 -0.070 0.000 1.368 54 I CB -0.738 37.213 38.000 -0.082 0.000 1.058 54 I HN 0.257 nan 8.210 nan 0.000 0.410 55 A N 1.198 123.961 122.820 -0.095 0.000 1.933 55 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 55 A C 2.452 179.986 177.584 -0.083 0.000 1.175 55 A CA 1.856 53.834 52.037 -0.099 0.000 0.628 55 A CB -1.447 17.499 19.000 -0.090 0.000 0.814 55 A HN 0.469 nan 8.150 nan 0.000 0.444 56 G N -0.020 108.737 108.800 -0.072 0.000 2.446 56 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.217 56 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.217 56 G C 1.316 176.169 174.900 -0.079 0.000 1.168 56 G CA 1.548 46.604 45.100 -0.073 0.000 0.771 56 G HN 0.568 nan 8.290 nan 0.000 0.551 57 D N 0.364 120.721 120.400 -0.072 0.000 2.092 57 D HA -0.107 4.532 4.640 -0.001 0.000 0.193 57 D C 2.628 178.883 176.300 -0.075 0.000 0.994 57 D CA 0.901 54.859 54.000 -0.070 0.000 0.828 57 D CB -0.372 40.391 40.800 -0.061 0.000 0.963 57 D HN 0.299 nan 8.370 nan 0.000 0.450 58 L N 0.096 121.272 121.223 -0.077 0.000 1.989 58 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 58 L C 2.699 179.523 176.870 -0.077 0.000 1.071 58 L CA 1.450 56.244 54.840 -0.077 0.000 0.749 58 L CB -0.818 41.189 42.059 -0.086 0.000 0.890 58 L HN 0.107 nan 8.230 nan 0.000 0.431 59 A N 0.092 122.862 122.820 -0.084 0.000 1.902 59 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 59 A C 2.264 179.790 177.584 -0.096 0.000 1.181 59 A CA 1.441 53.426 52.037 -0.086 0.000 0.623 59 A CB -0.756 18.189 19.000 -0.092 0.000 0.818 59 A HN 0.369 nan 8.150 nan 0.000 0.443 60 L N -0.951 120.207 121.223 -0.108 0.000 2.079 60 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 60 L C 2.414 179.223 176.870 -0.101 0.000 1.081 60 L CA 1.756 56.520 54.840 -0.127 0.000 0.752 60 L CB -0.363 41.614 42.059 -0.136 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.636 119.716 120.400 -0.081 0.000 2.365 61 K HA 0.054 4.374 4.320 -0.001 0.000 0.197 61 K C 2.003 178.570 176.600 -0.056 0.000 1.042 61 K CA 0.697 56.945 56.287 -0.065 0.000 0.987 61 K CB 0.128 32.594 32.500 -0.057 0.000 0.779 61 K HN 0.240 nan 8.250 nan 0.000 0.484 62 A N 1.129 123.913 122.820 -0.060 0.000 1.984 62 A HA 0.324 4.644 4.320 -0.001 0.000 0.214 62 A C 0.920 178.476 177.584 -0.046 0.000 1.173 62 A CA 0.957 52.963 52.037 -0.051 0.000 0.673 62 A CB 0.188 19.156 19.000 -0.053 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.148 121.641 122.820 -0.052 0.000 2.557 63 A HA 0.527 4.847 4.320 -0.001 0.000 0.292 63 A C -1.701 175.856 177.584 -0.046 0.000 1.139 63 A CA -0.229 51.782 52.037 -0.044 0.000 0.665 63 A CB 0.173 19.148 19.000 -0.042 0.000 1.285 63 A HN -0.049 nan 8.150 nan 0.000 0.433 64 D N 1.086 121.470 120.400 -0.028 0.000 2.558 64 D HA 0.412 5.051 4.640 -0.001 0.000 0.221 64 D C 0.009 176.312 176.300 0.005 0.000 1.143 64 D CA 0.418 54.414 54.000 -0.006 0.000 1.010 64 D CB -0.439 40.369 40.800 0.014 0.000 1.068 64 D HN 0.735 nan 8.370 nan 0.000 0.511 65 V N -0.335 119.556 119.914 -0.039 0.000 3.158 65 V HA 0.666 4.786 4.120 -0.001 0.000 0.315 65 V C -0.260 175.751 176.094 -0.139 0.000 1.148 65 V CA -0.813 61.437 62.300 -0.083 0.000 1.042 65 V CB 2.256 34.004 31.823 -0.127 0.000 1.101 65 V HN 0.317 nan 8.190 nan 0.000 0.448 66 H N 0.005 118.741 119.070 -0.558 0.000 2.895 66 H HA 0.555 5.111 4.556 -0.001 0.000 0.373 66 H C -1.155 173.840 175.328 -0.555 0.000 1.174 66 H CA -0.716 54.971 56.048 -0.603 0.000 1.144 66 H CB 2.577 31.843 29.762 -0.827 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.212 122.684 120.570 -0.164 0.000 2.363 67 I HA 0.008 4.178 4.170 -0.001 0.000 0.292 67 I C 1.521 177.734 176.117 0.160 0.000 1.075 67 I CA 0.167 61.441 61.300 -0.044 0.000 1.333 67 I CB 1.015 38.999 38.000 -0.026 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.479 116.407 108.800 0.213 0.000 2.414 68 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.215 68 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.215 68 G C 0.299 175.366 174.900 0.279 0.000 1.188 68 G CA 0.732 46.017 45.100 0.308 0.000 0.783 68 G HN 0.658 nan 8.290 nan 0.000 0.537 69 F N -3.069 116.955 119.950 0.124 0.000 2.719 69 F HA 0.701 5.228 4.527 -0.001 0.000 0.309 69 F C -1.604 174.236 175.800 0.067 0.000 1.138 69 F CA -1.588 56.465 58.000 0.087 0.000 0.943 69 F CB 1.446 40.493 39.000 0.078 0.000 1.304 69 F HN 0.033 nan 8.300 nan 0.000 0.445 70 L N 2.208 123.624 121.223 0.323 0.000 2.406 70 L HA 0.504 4.843 4.340 -0.001 0.000 0.272 70 L C -1.714 175.308 176.870 0.253 0.000 0.980 70 L CA -0.389 54.564 54.840 0.189 0.000 0.831 70 L CB 1.524 43.631 42.059 0.081 0.000 1.253 70 L HN 0.803 nan 8.230 nan 0.000 0.406 71 D N 4.373 124.924 120.400 0.252 0.000 2.464 71 D HA 0.190 4.830 4.640 -0.001 0.000 0.243 71 D C 0.906 177.270 176.300 0.107 0.000 1.104 71 D CA -0.479 53.668 54.000 0.245 0.000 0.883 71 D CB 1.110 42.096 40.800 0.310 0.000 1.050 71 D HN 0.644 nan 8.370 nan 0.000 0.524 72 R N 2.187 122.634 120.500 -0.089 0.000 2.339 72 R HA 0.033 4.373 4.340 -0.001 0.000 0.199 72 R C 0.383 176.462 176.300 -0.368 0.000 1.018 72 R CA 0.665 56.600 56.100 -0.274 0.000 1.036 72 R CB -0.225 29.832 30.300 -0.404 0.000 0.899 72 R HN 0.223 nan 8.270 nan 0.000 0.473 73 F N 0.934 120.913 119.950 0.047 0.000 2.298 73 F HA 0.075 4.602 4.527 -0.001 0.000 0.282 73 F C 2.736 178.559 175.800 0.038 0.000 1.045 73 F CA 0.858 58.880 58.000 0.036 0.000 1.280 73 F CB -0.395 38.621 39.000 0.026 0.000 1.114 73 F HN 0.087 nan 8.300 nan 0.000 0.546 74 S N -0.351 115.505 115.700 0.261 0.000 2.461 74 S HA 0.249 4.719 4.470 -0.001 0.000 0.228 74 S C 1.796 176.469 174.600 0.120 0.000 1.005 74 S CA 0.646 58.941 58.200 0.158 0.000 0.942 74 S CB -0.280 63.007 63.200 0.144 0.000 0.776 74 S HN 0.706 nan 8.310 nan 0.000 0.514 75 G N 0.802 109.671 108.800 0.115 0.000 2.132 75 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.234 75 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.234 75 G C 0.136 175.092 174.900 0.094 0.000 0.989 75 G CA -0.069 45.083 45.100 0.086 0.000 0.676 75 G HN 1.219 nan 8.290 nan 0.000 0.522 76 A N -0.531 122.371 122.820 0.137 0.000 2.340 76 A HA 0.869 5.189 4.320 -0.001 0.000 0.268 76 A C -0.186 177.461 177.584 0.105 0.000 1.100 76 A CA 0.223 52.351 52.037 0.152 0.000 0.803 76 A CB 1.300 20.464 19.000 0.272 0.000 1.043 76 A HN 1.677 nan 8.150 nan 0.000 0.488 77 L N 2.553 123.773 121.223 -0.005 0.000 2.516 77 L HA 0.623 4.962 4.340 -0.001 0.000 0.267 77 L C -1.441 175.271 176.870 -0.264 0.000 0.957 77 L CA -0.179 54.588 54.840 -0.121 0.000 0.860 77 L CB 2.106 44.123 42.059 -0.070 0.000 1.265 77 L HN 0.410 nan 8.230 nan 0.000 0.403 78 V N 6.275 125.863 119.914 -0.543 0.000 2.409 78 V HA 0.565 4.685 4.120 -0.001 0.000 0.291 78 V C 0.139 176.074 176.094 -0.265 0.000 1.020 78 V CA -0.422 61.587 62.300 -0.485 0.000 0.848 78 V CB 1.542 32.855 31.823 -0.850 0.000 0.990 78 V HN 0.762 nan 8.190 nan 0.000 0.430 79 I N 3.307 123.803 120.570 -0.125 0.000 2.982 79 I HA 0.913 5.083 4.170 -0.001 0.000 0.312 79 I C -0.841 175.300 176.117 0.040 0.000 1.041 79 I CA -0.909 60.340 61.300 -0.085 0.000 1.053 79 I CB 2.272 40.196 38.000 -0.126 0.000 1.248 79 I HN 0.686 nan 8.210 nan 0.000 0.471 80 Y N 0.927 121.217 120.300 -0.016 0.000 2.655 80 Y HA 0.980 5.530 4.550 -0.001 0.000 0.336 80 Y C -0.236 175.666 175.900 0.003 0.000 1.154 80 Y CA -0.414 57.678 58.100 -0.015 0.000 1.055 80 Y CB 1.159 39.610 38.460 -0.014 0.000 1.295 80 Y HN 1.120 nan 8.280 nan 0.000 0.465 81 G N 0.298 109.203 108.800 0.176 0.000 2.339 81 G HA2 0.393 4.352 3.960 -0.001 0.000 0.275 81 G HA3 0.393 4.352 3.960 -0.001 0.000 0.275 81 G C -1.123 173.805 174.900 0.046 0.000 1.323 81 G CA -0.560 44.584 45.100 0.075 0.000 0.927 81 G HN 1.411 nan 8.290 nan 0.000 0.486 82 S N -0.650 115.059 115.700 0.015 0.000 2.576 82 S HA 0.341 4.811 4.470 -0.001 0.000 0.272 82 S C 1.646 176.232 174.600 -0.022 0.000 1.352 82 S CA 0.324 58.523 58.200 -0.001 0.000 1.021 82 S CB 1.437 64.636 63.200 -0.001 0.000 0.887 82 S HN 1.481 nan 8.310 nan 0.000 0.542 83 V N 2.983 122.872 119.914 -0.042 0.000 2.392 83 V HA -0.108 4.011 4.120 -0.001 0.000 0.249 83 V C 2.698 178.766 176.094 -0.044 0.000 1.059 83 V CA 2.388 64.651 62.300 -0.062 0.000 1.051 83 V CB -1.794 29.981 31.823 -0.079 0.000 0.658 83 V HN 1.063 nan 8.190 nan 0.000 0.455 84 G N -0.710 108.072 108.800 -0.029 0.000 2.402 84 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.216 84 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.216 84 G C 1.766 176.650 174.900 -0.027 0.000 1.162 84 G CA 0.937 46.022 45.100 -0.025 0.000 0.777 84 G HN 0.599 nan 8.290 nan 0.000 0.539 85 A N 0.237 123.042 122.820 -0.025 0.000 1.873 85 A HA 0.083 4.402 4.320 -0.001 0.000 0.215 85 A C 2.589 180.150 177.584 -0.039 0.000 1.186 85 A CA 1.798 53.819 52.037 -0.028 0.000 0.616 85 A CB -0.717 18.270 19.000 -0.022 0.000 0.823 85 A HN 0.241 nan 8.150 nan 0.000 0.442 86 V N 0.123 120.014 119.914 -0.039 0.000 2.407 86 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 86 V C 2.522 178.587 176.094 -0.049 0.000 1.055 86 V CA 2.332 64.605 62.300 -0.046 0.000 1.049 86 V CB -0.683 31.117 31.823 -0.038 0.000 0.662 86 V HN 0.770 nan 8.190 nan 0.000 0.455 87 E N 0.037 120.208 120.200 -0.048 0.000 2.072 87 E HA -0.287 4.062 4.350 -0.001 0.000 0.191 87 E C 2.187 178.761 176.600 -0.043 0.000 0.985 87 E CA 1.540 57.910 56.400 -0.050 0.000 0.801 87 E CB 0.041 29.712 29.700 -0.048 0.000 0.750 87 E HN 0.680 nan 8.360 nan 0.000 0.452 88 E N 0.567 120.743 120.200 -0.039 0.000 2.046 88 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 88 E C 1.801 178.376 176.600 -0.042 0.000 0.982 88 E CA 1.481 57.859 56.400 -0.037 0.000 0.800 88 E CB -0.373 29.307 29.700 -0.033 0.000 0.756 88 E HN 0.289 nan 8.360 nan 0.000 0.449 89 A N 1.005 123.796 122.820 -0.048 0.000 1.892 89 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 89 A C 2.369 179.921 177.584 -0.055 0.000 1.188 89 A CA 1.822 53.826 52.037 -0.056 0.000 0.631 89 A CB -0.998 17.962 19.000 -0.066 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.495 120.698 121.223 -0.051 0.000 1.994 90 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 90 L C 3.039 179.885 176.870 -0.040 0.000 1.071 90 L CA 1.746 56.559 54.840 -0.045 0.000 0.745 90 L CB -0.617 41.417 42.059 -0.042 0.000 0.892 90 L HN 0.602 nan 8.230 nan 0.000 0.431 91 S N -0.711 114.967 115.700 -0.038 0.000 2.359 91 S HA -0.262 4.208 4.470 -0.001 0.000 0.223 91 S C 2.050 176.630 174.600 -0.034 0.000 1.039 91 S CA 1.432 59.613 58.200 -0.032 0.000 1.042 91 S CB -0.193 62.989 63.200 -0.030 0.000 0.915 91 S HN 0.375 nan 8.310 nan 0.000 0.439 92 Q N 0.486 120.263 119.800 -0.039 0.000 2.084 92 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 92 Q C 2.499 178.468 176.000 -0.051 0.000 0.978 92 Q CA 2.053 57.831 55.803 -0.042 0.000 0.844 92 Q CB -1.467 27.245 28.738 -0.044 0.000 0.898 92 Q HN 0.669 nan 8.270 nan 0.000 0.426 93 T N 0.971 115.490 114.554 -0.058 0.000 2.821 93 T HA -0.066 4.284 4.350 -0.001 0.000 0.267 93 T C 2.117 176.768 174.700 -0.081 0.000 1.046 93 T CA 1.164 63.219 62.100 -0.074 0.000 1.139 93 T CB -0.163 68.660 68.868 -0.076 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.395 122.274 119.914 -0.057 0.000 2.261 94 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 94 V C 2.819 178.887 176.094 -0.043 0.000 1.047 94 V CA 2.074 64.346 62.300 -0.045 0.000 1.015 94 V CB -1.057 30.755 31.823 -0.019 0.000 0.642 94 V HN 0.618 nan 8.190 nan 0.000 0.446 95 S N 1.088 116.767 115.700 -0.035 0.000 2.382 95 S HA -0.116 4.354 4.470 -0.001 0.000 0.228 95 S C 2.122 176.699 174.600 -0.039 0.000 1.027 95 S CA 1.344 59.528 58.200 -0.027 0.000 0.991 95 S CB -1.104 62.082 63.200 -0.022 0.000 0.823 95 S HN 0.569 nan 8.310 nan 0.000 0.469 96 G N 1.959 110.725 108.800 -0.057 0.000 2.422 96 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.218 96 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.218 96 G C 1.427 176.268 174.900 -0.098 0.000 1.146 96 G CA 0.891 45.949 45.100 -0.069 0.000 0.769 96 G HN 0.501 nan 8.290 nan 0.000 0.547 97 L N 0.556 121.690 121.223 -0.149 0.000 2.072 97 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 97 L C 3.151 179.952 176.870 -0.115 0.000 1.079 97 L CA 0.972 55.649 54.840 -0.273 0.000 0.752 97 L CB -0.583 41.191 42.059 -0.476 0.000 0.906 97 L HN 0.313 nan 8.230 nan 0.000 0.436 98 G N -0.572 108.216 108.800 -0.020 0.000 2.422 98 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 98 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 98 G C 1.751 176.675 174.900 0.040 0.000 1.140 98 G CA 0.450 45.586 45.100 0.059 0.000 0.775 98 G HN 0.224 nan 8.290 nan 0.000 0.545 99 R N -0.291 120.212 120.500 0.005 0.000 2.051 99 R HA 0.194 4.534 4.340 -0.001 0.000 0.225 99 R C 2.542 178.846 176.300 0.007 0.000 1.155 99 R CA 0.657 56.760 56.100 0.004 0.000 0.945 99 R CB -0.366 29.928 30.300 -0.011 0.000 0.840 99 R HN 0.326 nan 8.270 nan 0.000 0.432 100 L N 0.379 121.596 121.223 -0.011 0.000 2.093 100 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 100 L C 1.616 178.501 176.870 0.025 0.000 1.085 100 L CA 1.082 55.918 54.840 -0.007 0.000 0.755 100 L CB -0.004 42.035 42.059 -0.033 0.000 0.904 100 L HN 0.279 nan 8.230 nan 0.000 0.435 101 L N -1.711 119.545 121.223 0.055 0.000 3.086 101 L HA 0.202 4.542 4.340 -0.001 0.000 0.274 101 L C 0.310 177.325 176.870 0.242 0.000 1.184 101 L CA -0.185 54.753 54.840 0.163 0.000 1.002 101 L CB 0.241 42.433 42.059 0.222 0.000 1.383 101 L HN 0.160 nan 8.230 nan 0.000 0.582 102 N N 0.403 119.203 118.700 0.167 0.000 2.725 102 N HA -0.281 4.459 4.740 -0.001 0.000 0.251 102 N C -0.377 175.246 175.510 0.188 0.000 1.031 102 N CA 0.527 53.659 53.050 0.136 0.000 0.720 102 N CB -1.440 37.091 38.487 0.074 0.000 0.930 102 N HN 0.361 nan 8.380 nan 0.000 0.543 103 Y N -0.137 120.163 120.300 0.000 0.000 2.357 103 Y HA 0.116 4.665 4.550 -0.001 0.000 0.340 103 Y C 1.558 177.460 175.900 0.003 0.000 1.260 103 Y CA -0.091 58.010 58.100 0.002 0.000 1.425 103 Y CB 0.683 39.144 38.460 0.001 0.000 1.326 103 Y HN 0.026 nan 8.280 nan 0.000 0.580 104 T N 4.570 119.171 114.554 0.079 0.000 2.814 104 T HA 0.298 4.647 4.350 -0.001 0.000 0.297 104 T C -0.404 174.360 174.700 0.106 0.000 0.956 104 T CA -0.378 61.758 62.100 0.061 0.000 1.123 104 T CB -0.086 68.788 68.868 0.010 0.000 0.902 104 T HN 0.238 nan 8.240 nan 0.000 0.528 105 L N 3.101 124.373 121.223 0.081 0.000 2.347 105 L HA 0.785 5.124 4.340 -0.001 0.000 0.268 105 L C 0.551 177.452 176.870 0.052 0.000 1.019 105 L CA -0.717 54.168 54.840 0.074 0.000 0.806 105 L CB 1.028 43.122 42.059 0.057 0.000 1.339 105 L HN 0.846 nan 8.230 nan 0.000 0.463 106 C N -3.025 116.302 119.300 0.045 0.000 3.235 106 C HA 0.735 5.194 4.460 -0.001 0.000 0.351 106 C C -0.632 174.376 174.990 0.030 0.000 1.520 106 C CA -0.888 58.152 59.018 0.038 0.000 1.474 106 C CB 1.625 29.391 27.740 0.043 0.000 2.019 106 C HN 0.706 nan 8.230 nan 0.000 0.446 107 E N 0.996 121.214 120.200 0.029 0.000 2.313 107 E HA 0.276 4.625 4.350 -0.001 0.000 0.272 107 E C -0.469 176.145 176.600 0.024 0.000 1.038 107 E CA -0.167 56.247 56.400 0.023 0.000 0.863 107 E CB 1.340 31.054 29.700 0.023 0.000 1.060 107 E HN 0.815 nan 8.360 nan 0.000 0.402 108 M N 2.003 121.608 119.600 0.008 0.000 2.233 108 M HA 0.121 4.600 4.480 -0.001 0.000 0.350 108 M C -0.332 175.960 176.300 -0.014 0.000 1.176 108 M CA 0.228 55.525 55.300 -0.005 0.000 1.150 108 M CB 0.496 33.081 32.600 -0.024 0.000 1.530 108 M HN 0.547 nan 8.290 nan 0.000 0.459 109 T N 2.074 116.604 114.554 -0.040 0.000 2.901 109 T HA 0.779 5.129 4.350 -0.001 0.000 0.293 109 T C -1.366 173.095 174.700 -0.398 0.000 1.084 109 T CA -1.151 60.900 62.100 -0.081 0.000 1.008 109 T CB 1.899 70.860 68.868 0.155 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.263 120.424 120.400 -0.398 0.000 2.546 110 K HA 0.657 4.976 4.320 -0.001 0.000 0.264 110 K C -1.614 174.861 176.600 -0.210 0.000 0.937 110 K CA -0.860 55.158 56.287 -0.449 0.000 0.833 110 K CB 2.134 34.510 32.500 -0.206 0.000 1.378 110 K HN 0.543 nan 8.250 nan 0.000 0.432 111 S N 1.904 117.537 115.700 -0.113 0.000 2.519 111 S HA 0.629 5.098 4.470 -0.001 0.000 0.309 111 S C -0.593 174.038 174.600 0.052 0.000 1.100 111 S CA -0.805 57.441 58.200 0.076 0.000 1.059 111 S CB 0.659 63.998 63.200 0.231 0.000 1.008 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 2.329 123.596 121.223 0.073 0.000 2.371 112 L HA 0.773 5.112 4.340 -0.001 0.000 0.262 112 L C -0.166 176.785 176.870 0.136 0.000 1.006 112 L CA -0.873 54.040 54.840 0.121 0.000 0.818 112 L CB 1.392 43.507 42.059 0.092 0.000 1.354 112 L HN 0.550 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.321 120.200 0.202 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 113 E CA 0.000 56.440 56.400 0.066 0.000 0.976 113 E CB 0.000 29.722 29.700 0.037 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440