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_k 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 1.261 121.464 120.200 0.005 0.000 2.272 4 E HA 0.357 4.707 4.350 0.000 0.000 0.269 4 E C -1.377 175.227 176.600 0.007 0.000 0.877 4 E CA -0.658 55.745 56.400 0.006 0.000 0.755 4 E CB 2.222 31.925 29.700 0.006 0.000 1.192 4 E HN 0.211 nan 8.360 nan 0.000 0.422 5 R N 2.813 123.317 120.500 0.008 0.000 2.295 5 R HA 0.474 4.814 4.340 0.000 0.000 0.324 5 R C -0.419 175.888 176.300 0.011 0.000 0.968 5 R CA -0.670 55.435 56.100 0.010 0.000 0.837 5 R CB 0.951 31.257 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.737 125.316 120.570 0.014 0.000 2.509 6 I HA 0.383 4.553 4.170 0.000 0.000 0.293 6 I C 0.379 176.508 176.117 0.020 0.000 1.020 6 I CA -0.986 60.323 61.300 0.015 0.000 1.088 6 I CB 1.854 39.863 38.000 0.016 0.000 1.267 6 I HN 0.532 nan 8.210 nan 0.000 0.430 7 I N 5.153 125.734 120.570 0.017 0.000 2.428 7 I HA 0.232 4.402 4.170 0.000 0.000 0.289 7 I C 0.005 176.137 176.117 0.024 0.000 1.019 7 I CA -0.360 60.953 61.300 0.020 0.000 1.351 7 I CB 0.683 38.688 38.000 0.009 0.000 1.412 7 I HN 0.463 nan 8.210 nan 0.000 0.513 8 Q N 6.138 125.964 119.800 0.043 0.000 2.337 8 Q HA 0.310 4.650 4.340 0.000 0.000 0.264 8 Q C -1.228 174.804 176.000 0.053 0.000 1.007 8 Q CA -0.555 55.282 55.803 0.057 0.000 0.727 8 Q CB 2.011 30.802 28.738 0.089 0.000 1.256 8 Q HN 0.523 nan 8.270 nan 0.000 0.467 9 E N 3.260 123.445 120.200 -0.026 0.000 2.166 9 E HA 0.136 4.486 4.350 0.000 0.000 0.279 9 E C -0.658 175.881 176.600 -0.101 0.000 1.095 9 E CA -0.198 56.109 56.400 -0.154 0.000 0.888 9 E CB 0.256 29.869 29.700 -0.146 0.000 1.041 9 E HN 0.351 nan 8.360 nan 0.000 0.414 10 F N 1.500 121.449 119.950 -0.002 0.000 2.385 10 F HA 0.559 5.087 4.527 0.000 0.000 0.336 10 F C -0.062 175.736 175.800 -0.004 0.000 1.100 10 F CA -1.205 56.793 58.000 -0.002 0.000 1.116 10 F CB 0.577 39.577 39.000 0.000 0.000 1.166 10 F HN 0.070 nan 8.300 nan 0.000 0.511 11 V N -0.160 119.868 119.914 0.189 0.000 3.087 11 V HA 0.696 4.816 4.120 0.000 0.000 0.306 11 V C -2.757 173.398 176.094 0.102 0.000 1.187 11 V CA -2.095 60.274 62.300 0.115 0.000 0.999 11 V CB 1.076 32.914 31.823 0.024 0.000 1.049 11 V HN 0.756 nan 8.190 nan 0.000 0.431 12 P HA 0.513 nan 4.420 nan 0.000 0.271 12 P C 0.348 177.642 177.300 -0.009 0.000 1.216 12 P CA 0.455 63.577 63.100 0.037 0.000 0.776 12 P CB 0.705 32.424 31.700 0.032 0.000 0.881 13 G N 1.543 110.326 108.800 -0.029 0.000 2.580 13 G HA2 0.373 4.333 3.960 0.000 0.000 0.278 13 G HA3 0.373 4.333 3.960 0.000 0.000 0.278 13 G C -0.815 173.986 174.900 -0.165 0.000 1.212 13 G CA -0.712 44.340 45.100 -0.079 0.000 0.939 13 G HN 0.411 nan 8.290 nan 0.000 0.513 14 K N 0.624 120.848 120.400 -0.294 0.000 2.389 14 K HA 0.328 4.648 4.320 0.000 0.000 0.261 14 K C -0.632 175.626 176.600 -0.570 0.000 1.014 14 K CA -0.221 55.654 56.287 -0.687 0.000 0.920 14 K CB 1.506 33.411 32.500 -0.992 0.000 1.149 14 K HN 0.608 nan 8.250 nan 0.000 0.444 15 Q N 1.957 121.597 119.800 -0.266 0.000 2.352 15 Q HA 0.229 4.569 4.340 0.000 0.000 0.270 15 Q C -1.656 174.465 176.000 0.203 0.000 1.006 15 Q CA -0.705 55.115 55.803 0.028 0.000 0.880 15 Q CB 2.015 30.749 28.738 -0.007 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.973 124.019 119.914 0.221 0.000 2.334 16 V HA 0.202 4.322 4.120 0.000 0.000 0.267 16 V C 0.642 176.789 176.094 0.088 0.000 1.040 16 V CA 0.005 62.392 62.300 0.145 0.000 0.866 16 V CB 0.831 32.720 31.823 0.109 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.371 119.968 114.554 0.072 0.000 2.976 17 T HA 0.206 4.556 4.350 0.000 0.000 0.257 17 T C 0.236 174.965 174.700 0.048 0.000 1.051 17 T CA 0.909 63.040 62.100 0.052 0.000 1.141 17 T CB -0.049 68.846 68.868 0.044 0.000 0.881 17 T HN 0.548 nan 8.240 nan 0.000 0.461 18 L N -1.779 119.475 121.223 0.052 0.000 2.466 18 L HA 0.925 5.265 4.340 0.000 0.000 0.258 18 L C -1.465 175.442 176.870 0.063 0.000 0.973 18 L CA -1.793 53.083 54.840 0.058 0.000 0.826 18 L CB 1.715 43.806 42.059 0.053 0.000 1.372 18 L HN -0.144 nan 8.230 nan 0.000 0.409 19 A N 0.678 123.542 122.820 0.075 0.000 2.651 19 A HA 0.681 5.001 4.320 0.000 0.000 0.290 19 A C -1.525 176.110 177.584 0.086 0.000 1.185 19 A CA -0.207 51.866 52.037 0.060 0.000 0.746 19 A CB -0.051 18.964 19.000 0.024 0.000 1.213 19 A HN 0.953 nan 8.150 nan 0.000 0.429 20 H N 2.041 121.107 119.070 -0.006 0.000 2.495 20 H HA 0.647 5.203 4.556 0.000 0.000 0.348 20 H C -0.883 174.439 175.328 -0.011 0.000 1.113 20 H CA -0.628 55.418 56.048 -0.004 0.000 1.195 20 H CB 1.386 31.151 29.762 0.004 0.000 1.521 20 H HN 0.575 nan 8.280 nan 0.000 0.509 21 L N 6.922 127.910 121.223 -0.390 0.000 2.295 21 L HA 0.474 4.814 4.340 0.000 0.000 0.285 21 L C -1.238 175.512 176.870 -0.200 0.000 1.035 21 L CA -0.574 54.137 54.840 -0.216 0.000 0.806 21 L CB 0.651 42.598 42.059 -0.186 0.000 1.214 21 L HN 0.789 nan 8.230 nan 0.000 0.426 22 I N 5.498 126.049 120.570 -0.033 0.000 2.495 22 I HA 0.314 4.484 4.170 0.000 0.000 0.277 22 I C 0.212 176.293 176.117 -0.060 0.000 1.045 22 I CA -0.436 60.872 61.300 0.013 0.000 1.135 22 I CB 1.677 39.741 38.000 0.107 0.000 1.241 22 I HN 0.727 nan 8.210 nan 0.000 0.469 23 A N 4.060 126.795 122.820 -0.143 0.000 2.363 23 A HA 0.483 4.803 4.320 0.000 0.000 0.270 23 A C 0.116 177.483 177.584 -0.361 0.000 1.121 23 A CA 0.011 51.816 52.037 -0.387 0.000 0.800 23 A CB -0.291 18.377 19.000 -0.553 0.000 1.052 23 A HN 0.939 nan 8.150 nan 0.000 0.493 24 H N -0.093 118.988 119.070 0.020 0.000 2.794 24 H HA -0.117 4.439 4.556 0.000 0.000 0.334 24 H C -2.242 173.099 175.328 0.023 0.000 1.154 24 H CA 0.262 56.321 56.048 0.017 0.000 1.129 24 H CB -1.513 28.258 29.762 0.014 0.000 1.600 24 H HN 0.602 nan 8.280 nan 0.000 0.410 25 P HA 0.072 nan 4.420 nan 0.000 0.220 25 P C 1.063 178.399 177.300 0.060 0.000 1.152 25 P CA 1.626 64.763 63.100 0.062 0.000 0.812 25 P CB 0.604 32.328 31.700 0.041 0.000 0.792 26 G N 0.116 108.951 108.800 0.059 0.000 2.690 26 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 26 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 26 G C 0.478 175.393 174.900 0.026 0.000 1.277 26 G CA -0.061 45.065 45.100 0.043 0.000 0.799 26 G HN 0.207 nan 8.290 nan 0.000 0.613 27 E N -0.160 120.050 120.200 0.017 0.000 2.106 27 E HA -0.148 4.202 4.350 0.000 0.000 0.192 27 E C 2.011 178.615 176.600 0.007 0.000 0.984 27 E CA 1.592 57.996 56.400 0.007 0.000 0.806 27 E CB -0.005 29.697 29.700 0.003 0.000 0.750 27 E HN 0.672 nan 8.360 nan 0.000 0.458 28 E N 0.240 120.446 120.200 0.011 0.000 2.031 28 E HA -0.223 4.127 4.350 0.000 0.000 0.193 28 E C 2.244 178.852 176.600 0.014 0.000 0.994 28 E CA 1.144 57.550 56.400 0.010 0.000 0.800 28 E CB -0.177 29.529 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.928 122.163 121.223 0.020 0.000 2.046 29 L HA -0.103 4.238 4.340 0.000 0.000 0.208 29 L C 2.309 179.197 176.870 0.029 0.000 1.077 29 L CA 2.244 57.100 54.840 0.027 0.000 0.747 29 L CB -0.805 41.273 42.059 0.033 0.000 0.896 29 L HN 0.259 nan 8.230 nan 0.000 0.432 30 A N -0.778 122.054 122.820 0.021 0.000 1.908 30 A HA -0.282 4.038 4.320 0.000 0.000 0.218 30 A C 2.459 180.050 177.584 0.010 0.000 1.181 30 A CA 2.078 54.122 52.037 0.012 0.000 0.627 30 A CB -0.610 18.385 19.000 -0.010 0.000 0.818 30 A HN 0.488 nan 8.150 nan 0.000 0.445 31 K N -0.519 119.885 120.400 0.005 0.000 2.026 31 K HA -0.168 4.152 4.320 0.000 0.000 0.208 31 K C 2.041 178.647 176.600 0.010 0.000 1.048 31 K CA 1.464 57.753 56.287 0.002 0.000 0.929 31 K CB -0.085 32.415 32.500 -0.001 0.000 0.713 31 K HN 0.193 nan 8.250 nan 0.000 0.439 32 K N 0.728 121.137 120.400 0.014 0.000 2.032 32 K HA -0.149 4.171 4.320 0.000 0.000 0.209 32 K C 2.077 178.694 176.600 0.028 0.000 1.048 32 K CA 1.433 57.729 56.287 0.015 0.000 0.927 32 K CB -0.382 32.128 32.500 0.017 0.000 0.712 32 K HN 0.296 nan 8.250 nan 0.000 0.441 33 I N -0.075 120.530 120.570 0.059 0.000 2.546 33 I HA -0.123 4.047 4.170 0.000 0.000 0.255 33 I C 0.916 177.126 176.117 0.155 0.000 1.163 33 I CA 0.908 62.283 61.300 0.125 0.000 1.457 33 I CB -0.222 37.869 38.000 0.151 0.000 1.092 33 I HN 0.386 nan 8.210 nan 0.000 0.434 34 G N 1.787 110.639 108.800 0.087 0.000 2.255 34 G HA2 -0.157 3.803 3.960 0.000 0.000 0.239 34 G HA3 -0.157 3.803 3.960 0.000 0.000 0.239 34 G C -0.012 174.947 174.900 0.098 0.000 1.083 34 G CA 0.147 45.294 45.100 0.078 0.000 0.826 34 G HN 0.360 nan 8.290 nan 0.000 0.493 35 V N -3.775 116.156 119.914 0.027 0.000 3.102 35 V HA 0.971 5.091 4.120 0.000 0.000 0.312 35 V C -2.210 173.771 176.094 -0.189 0.000 1.135 35 V CA -2.824 59.416 62.300 -0.099 0.000 1.022 35 V CB 1.732 33.504 31.823 -0.085 0.000 1.056 35 V HN 0.078 nan 8.190 nan 0.000 0.436 36 P HA 0.283 nan 4.420 nan 0.000 0.269 36 P C -0.896 176.292 177.300 -0.187 0.000 1.215 36 P CA 0.220 63.143 63.100 -0.295 0.000 0.780 36 P CB 0.333 31.762 31.700 -0.452 0.000 0.898 37 D N 1.067 121.403 120.400 -0.107 0.000 2.354 37 D HA 0.420 5.060 4.640 0.000 0.000 0.247 37 D C 0.380 176.655 176.300 -0.043 0.000 1.138 37 D CA 0.602 54.568 54.000 -0.056 0.000 0.958 37 D CB 0.253 41.034 40.800 -0.031 0.000 1.144 37 D HN 0.468 nan 8.370 nan 0.000 0.458 38 A N -0.279 122.536 122.820 -0.008 0.000 2.887 38 A HA -0.073 4.247 4.320 0.000 0.000 0.257 38 A C 0.205 177.797 177.584 0.014 0.000 1.372 38 A CA 1.085 53.131 52.037 0.015 0.000 0.879 38 A CB -2.459 16.546 19.000 0.009 0.000 1.082 38 A HN 1.102 nan 8.150 nan 0.000 0.703 39 V N -4.406 115.509 119.914 0.001 0.000 2.962 39 V HA 0.994 5.114 4.120 0.000 0.000 0.313 39 V C 0.472 176.570 176.094 0.007 0.000 1.099 39 V CA -0.606 61.709 62.300 0.025 0.000 0.971 39 V CB 1.449 33.318 31.823 0.076 0.000 1.028 39 V HN 1.955 nan 8.190 nan 0.000 0.430 40 A N 3.517 126.334 122.820 -0.006 0.000 2.327 40 A HA 0.817 5.137 4.320 0.000 0.000 0.255 40 A C -0.217 177.384 177.584 0.029 0.000 1.099 40 A CA -0.400 51.612 52.037 -0.042 0.000 0.801 40 A CB 0.225 19.177 19.000 -0.080 0.000 1.062 40 A HN 0.983 nan 8.150 nan 0.000 0.496 41 I N -0.316 120.260 120.570 0.011 0.000 2.619 41 I HA 0.491 4.661 4.170 0.000 0.000 0.292 41 I C 0.306 176.434 176.117 0.019 0.000 1.100 41 I CA -0.445 60.880 61.300 0.042 0.000 1.043 41 I CB 2.448 40.477 38.000 0.049 0.000 1.239 41 I HN 0.761 nan 8.210 nan 0.000 0.420 42 G N 6.728 115.532 108.800 0.007 0.000 2.415 42 G HA2 0.778 4.738 3.960 0.000 0.000 0.327 42 G HA3 0.778 4.738 3.960 0.000 0.000 0.327 42 G C -1.066 173.827 174.900 -0.012 0.000 1.182 42 G CA -0.365 44.730 45.100 -0.008 0.000 0.924 42 G HN 0.439 nan 8.290 nan 0.000 0.470 43 I N 1.986 122.572 120.570 0.028 0.000 2.466 43 I HA 0.422 4.592 4.170 0.000 0.000 0.289 43 I C -0.265 175.872 176.117 0.034 0.000 1.026 43 I CA -0.458 60.857 61.300 0.025 0.000 1.078 43 I CB 2.151 40.191 38.000 0.067 0.000 1.249 43 I HN 0.182 nan 8.210 nan 0.000 0.429 44 M N 4.997 124.603 119.600 0.010 0.000 2.393 44 M HA 0.413 4.893 4.480 0.000 0.000 0.299 44 M C -0.429 175.894 176.300 0.038 0.000 1.103 44 M CA -0.673 54.641 55.300 0.023 0.000 0.910 44 M CB 2.615 35.216 32.600 0.002 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.103 116.686 114.554 0.049 0.000 2.823 45 T HA 0.844 5.194 4.350 0.000 0.000 0.279 45 T C -0.888 173.854 174.700 0.069 0.000 0.998 45 T CA -0.643 61.494 62.100 0.060 0.000 0.994 45 T CB 0.826 69.728 68.868 0.057 0.000 0.960 45 T HN 0.625 nan 8.240 nan 0.000 0.448 46 L N 2.551 123.822 121.223 0.080 0.000 2.409 46 L HA 0.703 5.043 4.340 0.000 0.000 0.262 46 L C -0.281 176.656 176.870 0.112 0.000 0.992 46 L CA -0.932 53.975 54.840 0.112 0.000 0.817 46 L CB 2.872 44.991 42.059 0.100 0.000 1.350 46 L HN 0.731 nan 8.230 nan 0.000 0.411 47 T N 1.834 116.468 114.554 0.134 0.000 2.881 47 T HA 0.477 4.827 4.350 0.000 0.000 0.290 47 T C -2.709 172.032 174.700 0.068 0.000 1.000 47 T CA -1.184 60.963 62.100 0.078 0.000 0.978 47 T CB 2.307 71.194 68.868 0.030 0.000 0.997 47 T HN 0.286 nan 8.240 nan 0.000 0.443 48 P HA 0.216 nan 4.420 nan 0.000 0.277 48 P C 1.176 178.517 177.300 0.069 0.000 1.276 48 P CA -0.289 62.844 63.100 0.056 0.000 0.788 48 P CB 0.460 32.186 31.700 0.043 0.000 1.114 49 G N 0.247 109.075 108.800 0.048 0.000 2.450 49 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 49 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 49 G C 1.140 176.037 174.900 -0.004 0.000 1.130 49 G CA 0.674 45.793 45.100 0.032 0.000 0.760 49 G HN 0.459 nan 8.290 nan 0.000 0.557 50 E N 0.270 120.463 120.200 -0.012 0.000 2.409 50 E HA 0.005 4.355 4.350 0.000 0.000 0.198 50 E C 2.582 179.181 176.600 -0.001 0.000 1.024 50 E CA 0.874 57.254 56.400 -0.032 0.000 0.861 50 E CB -0.317 29.367 29.700 -0.025 0.000 0.788 50 E HN 0.328 nan 8.360 nan 0.000 0.521 51 T N 0.147 114.727 114.554 0.044 0.000 2.929 51 T HA -0.157 4.193 4.350 0.000 0.000 0.271 51 T C 1.900 176.595 174.700 -0.009 0.000 1.085 51 T CA 0.990 63.117 62.100 0.045 0.000 1.125 51 T CB -0.205 68.746 68.868 0.139 0.000 0.874 51 T HN 0.304 nan 8.240 nan 0.000 0.494 52 A N 1.567 124.386 122.820 -0.002 0.000 1.972 52 A HA -0.065 4.255 4.320 0.000 0.000 0.219 52 A C 2.261 179.828 177.584 -0.030 0.000 1.169 52 A CA 1.392 53.422 52.037 -0.011 0.000 0.635 52 A CB -0.639 18.368 19.000 0.011 0.000 0.810 52 A HN 0.518 nan 8.150 nan 0.000 0.446 53 M N -0.727 118.852 119.600 -0.036 0.000 2.200 53 M HA -0.002 4.478 4.480 0.000 0.000 0.265 53 M C 1.981 178.252 176.300 -0.048 0.000 1.066 53 M CA 1.320 56.596 55.300 -0.040 0.000 1.127 53 M CB -0.497 32.078 32.600 -0.042 0.000 1.379 53 M HN 0.347 nan 8.290 nan 0.000 0.420 54 I N 0.467 121.005 120.570 -0.052 0.000 2.202 54 I HA -0.216 3.954 4.170 0.000 0.000 0.242 54 I C 2.809 178.874 176.117 -0.087 0.000 1.091 54 I CA 1.220 62.479 61.300 -0.069 0.000 1.368 54 I CB -0.709 37.242 38.000 -0.082 0.000 1.058 54 I HN 0.253 nan 8.210 nan 0.000 0.410 55 A N 1.183 123.947 122.820 -0.094 0.000 1.933 55 A HA -0.113 4.207 4.320 0.000 0.000 0.218 55 A C 2.453 179.988 177.584 -0.082 0.000 1.175 55 A CA 1.846 53.825 52.037 -0.097 0.000 0.628 55 A CB -1.450 17.497 19.000 -0.089 0.000 0.814 55 A HN 0.465 nan 8.150 nan 0.000 0.444 56 G N -0.012 108.746 108.800 -0.070 0.000 2.476 56 G HA2 -0.356 3.604 3.960 0.000 0.000 0.218 56 G HA3 -0.356 3.604 3.960 0.000 0.000 0.218 56 G C 1.312 176.165 174.900 -0.078 0.000 1.164 56 G CA 1.569 46.626 45.100 -0.071 0.000 0.768 56 G HN 0.578 nan 8.290 nan 0.000 0.560 57 D N 0.359 120.717 120.400 -0.071 0.000 2.092 57 D HA -0.106 4.534 4.640 0.000 0.000 0.193 57 D C 2.634 178.890 176.300 -0.074 0.000 0.994 57 D CA 0.913 54.871 54.000 -0.069 0.000 0.828 57 D CB -0.364 40.400 40.800 -0.060 0.000 0.963 57 D HN 0.302 nan 8.370 nan 0.000 0.450 58 L N 0.149 121.326 121.223 -0.076 0.000 1.990 58 L HA -0.211 4.129 4.340 0.000 0.000 0.213 58 L C 2.715 179.539 176.870 -0.076 0.000 1.072 58 L CA 1.492 56.287 54.840 -0.076 0.000 0.755 58 L CB -0.874 41.135 42.059 -0.085 0.000 0.889 58 L HN 0.110 nan 8.230 nan 0.000 0.432 59 A N 0.114 122.884 122.820 -0.082 0.000 1.908 59 A HA -0.179 4.141 4.320 0.000 0.000 0.218 59 A C 2.272 179.799 177.584 -0.095 0.000 1.181 59 A CA 1.508 53.493 52.037 -0.085 0.000 0.627 59 A CB -0.773 18.173 19.000 -0.091 0.000 0.818 59 A HN 0.375 nan 8.150 nan 0.000 0.445 60 L N -0.981 120.178 121.223 -0.107 0.000 2.079 60 L HA -0.204 4.136 4.340 0.000 0.000 0.210 60 L C 2.434 179.244 176.870 -0.100 0.000 1.081 60 L CA 1.730 56.494 54.840 -0.126 0.000 0.752 60 L CB -0.361 41.616 42.059 -0.136 0.000 0.896 60 L HN 0.378 nan 8.230 nan 0.000 0.433 61 K N -0.592 119.760 120.400 -0.081 0.000 2.365 61 K HA 0.046 4.366 4.320 0.000 0.000 0.197 61 K C 2.019 178.585 176.600 -0.056 0.000 1.042 61 K CA 0.729 56.977 56.287 -0.065 0.000 0.987 61 K CB 0.114 32.580 32.500 -0.057 0.000 0.779 61 K HN 0.242 nan 8.250 nan 0.000 0.484 62 A N 1.115 123.900 122.820 -0.059 0.000 1.984 62 A HA 0.318 4.638 4.320 0.000 0.000 0.214 62 A C 0.913 178.469 177.584 -0.046 0.000 1.173 62 A CA 0.953 52.960 52.037 -0.051 0.000 0.673 62 A CB 0.186 19.154 19.000 -0.053 0.000 0.830 62 A HN 0.244 nan 8.150 nan 0.000 0.453 63 A N -1.147 121.641 122.820 -0.052 0.000 2.557 63 A HA 0.526 4.846 4.320 0.000 0.000 0.292 63 A C -1.685 175.871 177.584 -0.046 0.000 1.139 63 A CA -0.241 51.770 52.037 -0.044 0.000 0.665 63 A CB 0.188 19.163 19.000 -0.041 0.000 1.285 63 A HN -0.049 nan 8.150 nan 0.000 0.433 64 D N 1.117 121.500 120.400 -0.028 0.000 2.551 64 D HA 0.405 5.045 4.640 0.000 0.000 0.223 64 D C 0.027 176.330 176.300 0.005 0.000 1.144 64 D CA 0.433 54.430 54.000 -0.006 0.000 1.025 64 D CB -0.479 40.330 40.800 0.014 0.000 1.085 64 D HN 0.730 nan 8.370 nan 0.000 0.506 65 V N -0.321 119.569 119.914 -0.040 0.000 3.158 65 V HA 0.661 4.781 4.120 0.000 0.000 0.315 65 V C -0.246 175.763 176.094 -0.141 0.000 1.148 65 V CA -0.818 61.432 62.300 -0.082 0.000 1.042 65 V CB 2.241 33.989 31.823 -0.125 0.000 1.101 65 V HN 0.311 nan 8.190 nan 0.000 0.448 66 H N 0.092 118.830 119.070 -0.553 0.000 2.821 66 H HA 0.556 5.112 4.556 0.000 0.000 0.373 66 H C -1.113 173.887 175.328 -0.546 0.000 1.165 66 H CA -0.721 54.965 56.048 -0.604 0.000 1.154 66 H CB 2.571 31.835 29.762 -0.829 0.000 1.765 66 H HN 0.593 nan 8.280 nan 0.000 0.549 67 I N 2.257 122.728 120.570 -0.164 0.000 2.363 67 I HA 0.004 4.174 4.170 0.000 0.000 0.292 67 I C 1.528 177.739 176.117 0.157 0.000 1.075 67 I CA 0.160 61.433 61.300 -0.045 0.000 1.333 67 I CB 0.983 38.967 38.000 -0.026 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.512 116.439 108.800 0.211 0.000 2.433 68 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 68 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 68 G C 0.303 175.367 174.900 0.274 0.000 1.186 68 G CA 0.745 46.028 45.100 0.305 0.000 0.779 68 G HN 0.660 nan 8.290 nan 0.000 0.543 69 F N -3.056 116.969 119.950 0.124 0.000 2.741 69 F HA 0.713 5.240 4.527 0.000 0.000 0.311 69 F C -1.582 174.258 175.800 0.068 0.000 1.149 69 F CA -1.591 56.462 58.000 0.088 0.000 0.930 69 F CB 1.507 40.554 39.000 0.079 0.000 1.312 69 F HN 0.043 nan 8.300 nan 0.000 0.450 70 L N 2.191 123.616 121.223 0.337 0.000 2.406 70 L HA 0.495 4.835 4.340 0.000 0.000 0.272 70 L C -1.772 175.251 176.870 0.255 0.000 0.980 70 L CA -0.374 54.584 54.840 0.197 0.000 0.831 70 L CB 1.540 43.651 42.059 0.086 0.000 1.253 70 L HN 0.808 nan 8.230 nan 0.000 0.406 71 D N 4.387 124.939 120.400 0.255 0.000 2.464 71 D HA 0.195 4.835 4.640 0.000 0.000 0.243 71 D C 0.892 177.260 176.300 0.112 0.000 1.104 71 D CA -0.477 53.671 54.000 0.246 0.000 0.883 71 D CB 1.109 42.092 40.800 0.305 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.160 122.612 120.500 -0.079 0.000 2.323 72 R HA 0.043 4.383 4.340 0.000 0.000 0.198 72 R C 0.331 176.411 176.300 -0.366 0.000 0.988 72 R CA 0.636 56.577 56.100 -0.264 0.000 1.041 72 R CB -0.221 29.843 30.300 -0.393 0.000 0.926 72 R HN 0.214 nan 8.270 nan 0.000 0.476 73 F N 0.845 120.823 119.950 0.047 0.000 2.298 73 F HA 0.087 4.614 4.527 0.000 0.000 0.282 73 F C 2.726 178.549 175.800 0.037 0.000 1.045 73 F CA 0.829 58.850 58.000 0.035 0.000 1.280 73 F CB -0.437 38.578 39.000 0.024 0.000 1.114 73 F HN 0.088 nan 8.300 nan 0.000 0.546 74 S N -0.345 115.508 115.700 0.256 0.000 2.461 74 S HA 0.254 4.724 4.470 0.000 0.000 0.228 74 S C 1.799 176.470 174.600 0.119 0.000 1.005 74 S CA 0.656 58.949 58.200 0.155 0.000 0.942 74 S CB -0.283 63.001 63.200 0.140 0.000 0.776 74 S HN 0.719 nan 8.310 nan 0.000 0.514 75 G N 0.780 109.649 108.800 0.114 0.000 2.131 75 G HA2 -0.010 3.950 3.960 0.000 0.000 0.223 75 G HA3 -0.010 3.950 3.960 0.000 0.000 0.223 75 G C 0.149 175.106 174.900 0.095 0.000 0.990 75 G CA -0.061 45.090 45.100 0.086 0.000 0.671 75 G HN 1.225 nan 8.290 nan 0.000 0.521 76 A N -0.525 122.378 122.820 0.138 0.000 2.340 76 A HA 0.859 5.179 4.320 0.000 0.000 0.268 76 A C -0.172 177.480 177.584 0.112 0.000 1.100 76 A CA 0.294 52.424 52.037 0.155 0.000 0.803 76 A CB 1.267 20.432 19.000 0.276 0.000 1.043 76 A HN 1.680 nan 8.150 nan 0.000 0.488 77 L N 2.527 123.752 121.223 0.003 0.000 2.505 77 L HA 0.623 4.963 4.340 0.000 0.000 0.266 77 L C -1.431 175.282 176.870 -0.261 0.000 0.954 77 L CA -0.180 54.591 54.840 -0.115 0.000 0.852 77 L CB 2.122 44.142 42.059 -0.066 0.000 1.282 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.262 125.852 119.914 -0.541 0.000 2.444 78 V HA 0.566 4.687 4.120 0.000 0.000 0.294 78 V C 0.135 176.072 176.094 -0.262 0.000 1.022 78 V CA -0.419 61.591 62.300 -0.484 0.000 0.850 78 V CB 1.536 32.844 31.823 -0.857 0.000 0.992 78 V HN 0.761 nan 8.190 nan 0.000 0.426 79 I N 3.278 123.775 120.570 -0.122 0.000 2.982 79 I HA 0.913 5.083 4.170 0.000 0.000 0.312 79 I C -0.828 175.316 176.117 0.045 0.000 1.041 79 I CA -0.927 60.324 61.300 -0.081 0.000 1.053 79 I CB 2.267 40.194 38.000 -0.122 0.000 1.248 79 I HN 0.685 nan 8.210 nan 0.000 0.471 80 Y N 0.823 121.113 120.300 -0.017 0.000 2.655 80 Y HA 0.976 5.526 4.550 0.000 0.000 0.336 80 Y C -0.236 175.667 175.900 0.003 0.000 1.154 80 Y CA -0.396 57.695 58.100 -0.015 0.000 1.055 80 Y CB 1.152 39.603 38.460 -0.014 0.000 1.295 80 Y HN 1.119 nan 8.280 nan 0.000 0.465 81 G N 0.324 109.231 108.800 0.178 0.000 2.339 81 G HA2 0.389 4.349 3.960 0.000 0.000 0.275 81 G HA3 0.389 4.349 3.960 0.000 0.000 0.275 81 G C -1.133 173.796 174.900 0.048 0.000 1.323 81 G CA -0.552 44.594 45.100 0.077 0.000 0.927 81 G HN 1.415 nan 8.290 nan 0.000 0.486 82 S N -0.590 115.120 115.700 0.016 0.000 2.576 82 S HA 0.353 4.823 4.470 0.000 0.000 0.272 82 S C 1.643 176.230 174.600 -0.022 0.000 1.352 82 S CA 0.324 58.524 58.200 -0.001 0.000 1.021 82 S CB 1.458 64.657 63.200 -0.001 0.000 0.887 82 S HN 1.477 nan 8.310 nan 0.000 0.542 83 V N 3.112 123.001 119.914 -0.041 0.000 2.392 83 V HA -0.119 4.001 4.120 0.000 0.000 0.249 83 V C 2.699 178.767 176.094 -0.044 0.000 1.059 83 V CA 2.412 64.675 62.300 -0.063 0.000 1.051 83 V CB -1.802 29.973 31.823 -0.080 0.000 0.658 83 V HN 1.065 nan 8.190 nan 0.000 0.455 84 G N -0.684 108.099 108.800 -0.029 0.000 2.404 84 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 84 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 84 G C 1.778 176.661 174.900 -0.027 0.000 1.174 84 G CA 0.957 46.043 45.100 -0.025 0.000 0.780 84 G HN 0.603 nan 8.290 nan 0.000 0.537 85 A N 0.198 123.003 122.820 -0.024 0.000 1.877 85 A HA 0.063 4.383 4.320 0.000 0.000 0.216 85 A C 2.597 180.158 177.584 -0.038 0.000 1.186 85 A CA 1.868 53.888 52.037 -0.028 0.000 0.620 85 A CB -0.739 18.248 19.000 -0.021 0.000 0.822 85 A HN 0.254 nan 8.150 nan 0.000 0.443 86 V N 0.075 119.966 119.914 -0.039 0.000 2.407 86 V HA -0.265 3.855 4.120 0.000 0.000 0.248 86 V C 2.520 178.585 176.094 -0.049 0.000 1.055 86 V CA 2.319 64.591 62.300 -0.045 0.000 1.049 86 V CB -0.677 31.123 31.823 -0.037 0.000 0.662 86 V HN 0.769 nan 8.190 nan 0.000 0.455 87 E N 0.050 120.220 120.200 -0.049 0.000 2.072 87 E HA -0.288 4.062 4.350 0.000 0.000 0.191 87 E C 2.190 178.764 176.600 -0.044 0.000 0.985 87 E CA 1.545 57.915 56.400 -0.050 0.000 0.801 87 E CB 0.035 29.706 29.700 -0.048 0.000 0.750 87 E HN 0.672 nan 8.360 nan 0.000 0.452 88 E N 0.580 120.756 120.200 -0.039 0.000 2.047 88 E HA -0.126 4.224 4.350 0.000 0.000 0.191 88 E C 1.796 178.371 176.600 -0.042 0.000 0.987 88 E CA 1.514 57.892 56.400 -0.037 0.000 0.799 88 E CB -0.376 29.305 29.700 -0.032 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.950 123.741 122.820 -0.047 0.000 1.892 89 A HA -0.197 4.123 4.320 0.000 0.000 0.218 89 A C 2.370 179.922 177.584 -0.054 0.000 1.188 89 A CA 1.788 53.792 52.037 -0.056 0.000 0.631 89 A CB -0.975 17.986 19.000 -0.066 0.000 0.822 89 A HN 0.369 nan 8.150 nan 0.000 0.447 90 L N -0.510 120.683 121.223 -0.050 0.000 1.994 90 L HA -0.206 4.134 4.340 0.000 0.000 0.208 90 L C 3.036 179.881 176.870 -0.040 0.000 1.071 90 L CA 1.763 56.576 54.840 -0.045 0.000 0.745 90 L CB -0.630 41.403 42.059 -0.042 0.000 0.892 90 L HN 0.596 nan 8.230 nan 0.000 0.431 91 S N -0.723 114.954 115.700 -0.038 0.000 2.365 91 S HA -0.262 4.208 4.470 0.000 0.000 0.225 91 S C 2.044 176.624 174.600 -0.034 0.000 1.039 91 S CA 1.453 59.634 58.200 -0.032 0.000 1.033 91 S CB -0.187 62.995 63.200 -0.030 0.000 0.887 91 S HN 0.378 nan 8.310 nan 0.000 0.447 92 Q N 0.452 120.229 119.800 -0.039 0.000 2.084 92 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 92 Q C 2.494 178.463 176.000 -0.051 0.000 0.978 92 Q CA 2.014 57.792 55.803 -0.042 0.000 0.844 92 Q CB -1.438 27.274 28.738 -0.043 0.000 0.898 92 Q HN 0.669 nan 8.270 nan 0.000 0.426 93 T N 0.995 115.514 114.554 -0.057 0.000 2.821 93 T HA -0.069 4.281 4.350 0.000 0.000 0.267 93 T C 2.125 176.778 174.700 -0.079 0.000 1.046 93 T CA 1.198 63.255 62.100 -0.073 0.000 1.139 93 T CB -0.180 68.643 68.868 -0.074 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.407 122.287 119.914 -0.056 0.000 2.261 94 V HA -0.187 3.933 4.120 0.000 0.000 0.246 94 V C 2.827 178.896 176.094 -0.042 0.000 1.047 94 V CA 2.071 64.344 62.300 -0.044 0.000 1.015 94 V CB -1.073 30.739 31.823 -0.018 0.000 0.642 94 V HN 0.621 nan 8.190 nan 0.000 0.446 95 S N 1.126 116.806 115.700 -0.034 0.000 2.382 95 S HA -0.125 4.345 4.470 0.000 0.000 0.228 95 S C 2.127 176.704 174.600 -0.038 0.000 1.027 95 S CA 1.372 59.557 58.200 -0.026 0.000 0.991 95 S CB -1.141 62.046 63.200 -0.022 0.000 0.823 95 S HN 0.572 nan 8.310 nan 0.000 0.469 96 G N 1.911 110.678 108.800 -0.056 0.000 2.422 96 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 96 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 96 G C 1.428 176.269 174.900 -0.097 0.000 1.146 96 G CA 0.898 45.957 45.100 -0.068 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.532 121.667 121.223 -0.147 0.000 2.072 97 L HA 0.079 4.419 4.340 0.000 0.000 0.205 97 L C 3.152 179.956 176.870 -0.110 0.000 1.079 97 L CA 0.952 55.631 54.840 -0.269 0.000 0.752 97 L CB -0.574 41.200 42.059 -0.475 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.551 108.239 108.800 -0.017 0.000 2.422 98 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 98 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 98 G C 1.750 176.675 174.900 0.042 0.000 1.140 98 G CA 0.463 45.599 45.100 0.061 0.000 0.775 98 G HN 0.223 nan 8.290 nan 0.000 0.545 99 R N -0.294 120.210 120.500 0.006 0.000 2.051 99 R HA 0.194 4.534 4.340 0.000 0.000 0.225 99 R C 2.547 178.851 176.300 0.007 0.000 1.155 99 R CA 0.654 56.757 56.100 0.004 0.000 0.945 99 R CB -0.364 29.930 30.300 -0.010 0.000 0.840 99 R HN 0.327 nan 8.270 nan 0.000 0.432 100 L N 0.382 121.599 121.223 -0.010 0.000 2.093 100 L HA -0.112 4.228 4.340 0.000 0.000 0.208 100 L C 1.618 178.503 176.870 0.026 0.000 1.085 100 L CA 1.093 55.930 54.840 -0.006 0.000 0.755 100 L CB -0.010 42.030 42.059 -0.033 0.000 0.904 100 L HN 0.277 nan 8.230 nan 0.000 0.435 101 L N -1.707 119.551 121.223 0.057 0.000 3.086 101 L HA 0.203 4.543 4.340 0.000 0.000 0.274 101 L C 0.318 177.334 176.870 0.244 0.000 1.184 101 L CA -0.183 54.756 54.840 0.166 0.000 1.002 101 L CB 0.231 42.430 42.059 0.232 0.000 1.383 101 L HN 0.161 nan 8.230 nan 0.000 0.582 102 N N 0.406 119.207 118.700 0.169 0.000 2.725 102 N HA -0.281 4.459 4.740 0.000 0.000 0.251 102 N C -0.376 175.246 175.510 0.187 0.000 1.031 102 N CA 0.524 53.656 53.050 0.136 0.000 0.720 102 N CB -1.452 37.080 38.487 0.074 0.000 0.930 102 N HN 0.362 nan 8.380 nan 0.000 0.543 103 Y N -0.129 120.171 120.300 0.000 0.000 2.357 103 Y HA 0.112 4.662 4.550 0.000 0.000 0.340 103 Y C 1.556 177.458 175.900 0.003 0.000 1.260 103 Y CA -0.069 58.032 58.100 0.002 0.000 1.425 103 Y CB 0.681 39.142 38.460 0.001 0.000 1.326 103 Y HN 0.027 nan 8.280 nan 0.000 0.580 104 T N 4.617 119.218 114.554 0.078 0.000 2.814 104 T HA 0.300 4.650 4.350 0.000 0.000 0.297 104 T C -0.392 174.371 174.700 0.105 0.000 0.956 104 T CA -0.391 61.745 62.100 0.060 0.000 1.123 104 T CB -0.098 68.776 68.868 0.011 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.134 124.406 121.223 0.081 0.000 2.347 105 L HA 0.780 5.120 4.340 0.000 0.000 0.268 105 L C 0.570 177.471 176.870 0.052 0.000 1.019 105 L CA -0.703 54.181 54.840 0.074 0.000 0.806 105 L CB 1.006 43.100 42.059 0.057 0.000 1.339 105 L HN 0.840 nan 8.230 nan 0.000 0.463 106 C N -3.069 116.258 119.300 0.045 0.000 3.235 106 C HA 0.734 5.194 4.460 0.000 0.000 0.351 106 C C -0.618 174.390 174.990 0.030 0.000 1.520 106 C CA -0.899 58.142 59.018 0.038 0.000 1.474 106 C CB 1.588 29.354 27.740 0.043 0.000 2.019 106 C HN 0.698 nan 8.230 nan 0.000 0.446 107 E N 0.936 121.154 120.200 0.029 0.000 2.313 107 E HA 0.289 4.639 4.350 0.000 0.000 0.272 107 E C -0.510 176.104 176.600 0.024 0.000 1.038 107 E CA -0.184 56.229 56.400 0.023 0.000 0.863 107 E CB 1.358 31.072 29.700 0.023 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.935 121.540 119.600 0.008 0.000 2.233 108 M HA 0.140 4.620 4.480 0.000 0.000 0.350 108 M C -0.362 175.929 176.300 -0.015 0.000 1.176 108 M CA 0.173 55.470 55.300 -0.005 0.000 1.150 108 M CB 0.536 33.121 32.600 -0.024 0.000 1.530 108 M HN 0.540 nan 8.290 nan 0.000 0.459 109 T N 2.088 116.618 114.554 -0.039 0.000 2.901 109 T HA 0.769 5.119 4.350 0.000 0.000 0.293 109 T C -1.361 173.097 174.700 -0.405 0.000 1.084 109 T CA -1.147 60.906 62.100 -0.078 0.000 1.008 109 T CB 1.887 70.853 68.868 0.162 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.386 120.550 120.400 -0.393 0.000 2.527 110 K HA 0.671 4.991 4.320 0.000 0.000 0.260 110 K C -1.572 174.908 176.600 -0.200 0.000 0.937 110 K CA -0.872 55.149 56.287 -0.444 0.000 0.826 110 K CB 2.184 34.561 32.500 -0.204 0.000 1.359 110 K HN 0.541 nan 8.250 nan 0.000 0.434 111 S N 1.933 117.571 115.700 -0.103 0.000 2.561 111 S HA 0.625 5.095 4.470 0.000 0.000 0.303 111 S C -0.602 174.029 174.600 0.051 0.000 1.110 111 S CA -0.805 57.443 58.200 0.080 0.000 1.034 111 S CB 0.671 64.010 63.200 0.230 0.000 1.010 111 S HN 0.453 nan 8.310 nan 0.000 0.482 112 L N 2.343 123.609 121.223 0.072 0.000 2.354 112 L HA 0.771 5.111 4.340 0.000 0.000 0.264 112 L C -0.166 176.785 176.870 0.135 0.000 1.008 112 L CA -0.866 54.044 54.840 0.118 0.000 0.819 112 L CB 1.405 43.518 42.059 0.090 0.000 1.339 112 L HN 0.554 nan 8.230 nan 0.000 0.420 113 E N 0.000 120.324 120.200 0.207 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.445 56.400 0.075 0.000 0.976 113 E CB 0.000 29.724 29.700 0.040 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440