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 3kto_1_B DATA FIRST_RESID 12 DATA SEQUENCE PIIYLVDHQK DARAALSKLL SPLDVTIQCF ASAESFXRQQ ISDDAIGXII DATA SEQUENCE EAHLEDKKDS GIELLETLVK RGFHLPTIVX ASSSDIPTAV RAXRASAADF DATA SEQUENCE IEKPFIEHVL VHDVQQIING AK 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.258 177.300 -0.069 0.000 1.155 12 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 12 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 13 I N 2.099 122.600 120.570 -0.115 0.000 2.493 13 I HA 0.531 4.701 4.170 -0.000 0.000 0.298 13 I C 0.091 176.032 176.117 -0.293 0.000 0.998 13 I CA -0.998 60.184 61.300 -0.195 0.000 1.137 13 I CB 1.943 39.790 38.000 -0.254 0.000 1.310 13 I HN 0.244 nan 8.210 nan 0.000 0.445 14 I N 5.359 125.774 120.570 -0.258 0.000 2.447 14 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 14 I C -1.085 174.938 176.117 -0.157 0.000 1.023 14 I CA -0.670 60.497 61.300 -0.221 0.000 1.083 14 I CB 1.600 39.538 38.000 -0.104 0.000 1.245 14 I HN 0.357 nan 8.210 nan 0.000 0.434 15 Y N 6.151 126.491 120.300 0.066 0.000 2.319 15 Y HA 0.382 4.932 4.550 0.000 0.000 0.328 15 Y C -0.068 175.844 175.900 0.020 0.000 1.133 15 Y CA -0.663 57.513 58.100 0.127 0.000 1.265 15 Y CB 0.862 39.400 38.460 0.130 0.000 1.218 15 Y HN 0.333 nan 8.280 nan 0.000 0.508 16 L N 4.218 125.595 121.223 0.257 0.000 2.319 16 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 16 L C -1.422 175.527 176.870 0.132 0.000 1.005 16 L CA -0.736 54.162 54.840 0.097 0.000 0.828 16 L CB 1.274 43.358 42.059 0.041 0.000 1.227 16 L HN 0.355 nan 8.230 nan 0.000 0.415 17 V N 4.877 124.802 119.914 0.018 0.000 2.326 17 V HA 0.596 4.715 4.120 -0.000 0.000 0.281 17 V C -0.836 175.271 176.094 0.021 0.000 1.015 17 V CA -0.413 61.906 62.300 0.032 0.000 0.823 17 V CB 1.121 32.864 31.823 -0.132 0.000 1.009 17 V HN 0.781 nan 8.190 nan 0.000 0.436 18 D N 2.461 122.896 120.400 0.058 0.000 2.966 18 D HA 0.196 4.836 4.640 -0.000 0.000 0.222 18 D C 0.766 177.099 176.300 0.056 0.000 1.292 18 D CA -0.381 53.644 54.000 0.042 0.000 0.907 18 D CB 1.698 42.478 40.800 -0.034 0.000 1.621 18 D HN 0.672 nan 8.370 nan 0.000 0.557 19 H N 1.844 120.926 119.070 0.020 0.000 2.524 19 H HA 0.059 4.615 4.556 0.000 0.000 0.282 19 H C -0.342 174.999 175.328 0.021 0.000 1.016 19 H CA 0.310 56.374 56.048 0.027 0.000 1.270 19 H CB 0.331 30.110 29.762 0.029 0.000 1.394 19 H HN 0.229 nan 8.280 nan 0.000 0.568 20 Q N 2.384 121.879 119.800 -0.509 0.000 2.323 20 Q HA 0.064 4.404 4.340 -0.000 0.000 0.257 20 Q C 1.205 177.122 176.000 -0.139 0.000 1.022 20 Q CA -0.058 55.544 55.803 -0.335 0.000 0.919 20 Q CB 2.165 30.689 28.738 -0.358 0.000 1.220 20 Q HN 0.477 nan 8.270 nan 0.000 0.427 21 K N 3.028 123.381 120.400 -0.078 0.000 2.044 21 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 21 K C 0.368 176.944 176.600 -0.041 0.000 1.049 21 K CA 2.040 58.301 56.287 -0.043 0.000 0.927 21 K CB 0.335 32.821 32.500 -0.024 0.000 0.713 21 K HN 0.418 nan 8.250 nan 0.000 0.443 22 D N 0.114 120.489 120.400 -0.041 0.000 2.117 22 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 22 D C 1.787 178.073 176.300 -0.023 0.000 0.987 22 D CA 1.500 55.484 54.000 -0.028 0.000 0.829 22 D CB -0.231 40.555 40.800 -0.023 0.000 0.961 22 D HN 0.400 nan 8.370 nan 0.000 0.460 23 A N 0.818 123.615 122.820 -0.039 0.000 1.877 23 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 23 A C 2.127 179.698 177.584 -0.021 0.000 1.186 23 A CA 1.388 53.411 52.037 -0.023 0.000 0.620 23 A CB -0.449 18.518 19.000 -0.056 0.000 0.822 23 A HN 0.101 nan 8.150 nan 0.000 0.443 24 R N -0.572 119.905 120.500 -0.038 0.000 2.096 24 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 24 R C 2.494 178.782 176.300 -0.019 0.000 1.139 24 R CA 1.417 57.499 56.100 -0.030 0.000 0.952 24 R CB -0.556 29.724 30.300 -0.033 0.000 0.854 24 R HN 0.541 nan 8.270 nan 0.000 0.436 25 A N 1.211 124.021 122.820 -0.017 0.000 1.873 25 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 25 A C 2.415 180.000 177.584 0.002 0.000 1.186 25 A CA 1.638 53.669 52.037 -0.010 0.000 0.616 25 A CB -0.699 18.294 19.000 -0.011 0.000 0.823 25 A HN 0.403 nan 8.150 nan 0.000 0.442 26 A N -0.270 122.557 122.820 0.012 0.000 1.908 26 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 26 A C 2.191 179.807 177.584 0.052 0.000 1.181 26 A CA 1.611 53.668 52.037 0.032 0.000 0.627 26 A CB -0.643 18.384 19.000 0.045 0.000 0.818 26 A HN 0.479 nan 8.150 nan 0.000 0.445 27 L N -0.664 120.586 121.223 0.046 0.000 2.093 27 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 27 L C 2.827 179.708 176.870 0.017 0.000 1.085 27 L CA 1.381 56.244 54.840 0.038 0.000 0.755 27 L CB -0.434 41.616 42.059 -0.015 0.000 0.904 27 L HN 0.322 nan 8.230 nan 0.000 0.435 28 S N -0.360 115.342 115.700 0.004 0.000 2.383 28 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 28 S C 1.953 176.556 174.600 0.005 0.000 1.026 28 S CA 1.270 59.469 58.200 -0.002 0.000 0.981 28 S CB -0.114 63.080 63.200 -0.011 0.000 0.818 28 S HN 0.323 nan 8.310 nan 0.000 0.472 29 K N 0.969 121.375 120.400 0.011 0.000 2.026 29 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 29 K C 2.207 178.820 176.600 0.021 0.000 1.048 29 K CA 1.229 57.523 56.287 0.012 0.000 0.929 29 K CB -0.342 32.165 32.500 0.012 0.000 0.713 29 K HN 0.251 nan 8.250 nan 0.000 0.439 30 L N 1.517 122.762 121.223 0.037 0.000 2.079 30 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 30 L C 1.815 178.711 176.870 0.043 0.000 1.081 30 L CA 1.674 56.545 54.840 0.052 0.000 0.752 30 L CB -0.220 41.897 42.059 0.097 0.000 0.896 30 L HN 0.245 nan 8.230 nan 0.000 0.433 31 L N -0.982 120.259 121.223 0.030 0.000 2.477 31 L HA 0.024 4.364 4.340 -0.000 0.000 0.220 31 L C 2.523 179.397 176.870 0.007 0.000 1.106 31 L CA 0.696 55.546 54.840 0.017 0.000 0.851 31 L CB -0.530 41.530 42.059 0.002 0.000 0.994 31 L HN 0.419 nan 8.230 nan 0.000 0.462 32 S N 0.727 116.431 115.700 0.006 0.000 2.380 32 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 32 S C -0.273 174.328 174.600 0.002 0.000 1.043 32 S CA 1.236 59.436 58.200 0.001 0.000 1.038 32 S CB -1.950 61.251 63.200 0.001 0.000 0.872 32 S HN 0.248 nan 8.310 nan 0.000 0.456 33 P HA 0.084 nan 4.420 nan 0.000 0.219 33 P C 0.262 177.565 177.300 0.005 0.000 1.146 33 P CA 0.504 63.608 63.100 0.007 0.000 0.808 33 P CB -0.173 31.534 31.700 0.012 0.000 0.779 34 L N -0.181 121.044 121.223 0.004 0.000 2.476 34 L HA 0.029 4.369 4.340 -0.000 0.000 0.264 34 L C 0.636 177.501 176.870 -0.007 0.000 1.224 34 L CA 0.725 55.565 54.840 -0.002 0.000 0.821 34 L CB -0.421 41.635 42.059 -0.004 0.000 1.101 34 L HN -0.227 nan 8.230 nan 0.000 0.488 35 D N 0.663 121.057 120.400 -0.010 0.000 2.801 35 D HA 0.337 4.977 4.640 -0.000 0.000 0.232 35 D C -0.548 175.741 176.300 -0.019 0.000 1.128 35 D CA 0.442 54.434 54.000 -0.013 0.000 1.003 35 D CB 0.098 40.892 40.800 -0.011 0.000 1.110 35 D HN 0.184 nan 8.370 nan 0.000 0.477 36 V N 0.348 120.249 119.914 -0.021 0.000 3.225 36 V HA 0.538 4.658 4.120 -0.000 0.000 0.293 36 V C -1.139 174.938 176.094 -0.028 0.000 1.405 36 V CA -0.760 61.521 62.300 -0.031 0.000 1.038 36 V CB 2.396 34.195 31.823 -0.040 0.000 1.123 36 V HN 0.282 nan 8.190 nan 0.000 0.447 37 T N 3.894 118.427 114.554 -0.036 0.000 2.797 37 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 37 T C -0.653 174.026 174.700 -0.034 0.000 0.991 37 T CA -0.637 61.446 62.100 -0.028 0.000 0.979 37 T CB 1.153 70.009 68.868 -0.020 0.000 0.943 37 T HN 0.539 nan 8.240 nan 0.000 0.444 38 I N 3.171 123.729 120.570 -0.021 0.000 2.315 38 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 38 I C 0.316 176.438 176.117 0.008 0.000 1.006 38 I CA -0.423 60.871 61.300 -0.010 0.000 1.265 38 I CB 1.020 39.013 38.000 -0.011 0.000 1.387 38 I HN 0.840 nan 8.210 nan 0.000 0.475 39 Q N 5.234 125.073 119.800 0.066 0.000 2.333 39 Q HA 0.421 4.761 4.340 -0.000 0.000 0.265 39 Q C -1.263 174.743 176.000 0.010 0.000 0.989 39 Q CA -0.451 55.390 55.803 0.063 0.000 0.842 39 Q CB 1.762 30.650 28.738 0.251 0.000 1.262 39 Q HN 0.750 nan 8.270 nan 0.000 0.451 40 C N 3.559 122.728 119.300 -0.219 0.000 2.364 40 C HA 0.689 5.149 4.460 -0.000 0.000 0.356 40 C C -0.675 173.937 174.990 -0.629 0.000 1.201 40 C CA -0.595 58.285 59.018 -0.231 0.000 2.227 40 C CB -0.033 27.636 27.740 -0.119 0.000 2.387 40 C HN 0.753 nan 8.230 nan 0.000 0.546 41 F N -0.239 119.743 119.950 0.054 0.000 2.569 41 F HA 0.542 5.069 4.527 -0.000 0.000 0.312 41 F C 0.701 176.524 175.800 0.039 0.000 1.109 41 F CA -0.602 57.434 58.000 0.059 0.000 0.919 41 F CB 1.605 40.669 39.000 0.107 0.000 1.211 41 F HN 0.659 nan 8.300 nan 0.000 0.446 42 A N 1.321 124.254 122.820 0.189 0.000 2.178 42 A HA 0.412 4.732 4.320 -0.000 0.000 0.211 42 A C 0.434 178.112 177.584 0.157 0.000 1.157 42 A CA 0.933 53.051 52.037 0.135 0.000 0.780 42 A CB -0.272 18.782 19.000 0.091 0.000 0.828 42 A HN 0.709 nan 8.150 nan 0.000 0.476 43 S N -3.897 111.909 115.700 0.176 0.000 2.588 43 S HA 0.623 5.093 4.470 -0.000 0.000 0.269 43 S C 0.679 175.346 174.600 0.110 0.000 1.157 43 S CA -0.038 58.236 58.200 0.124 0.000 0.824 43 S CB 1.011 64.266 63.200 0.092 0.000 1.126 43 S HN 0.930 nan 8.310 nan 0.000 0.464 44 A N 0.915 123.772 122.820 0.062 0.000 1.877 44 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 44 A C 1.943 179.554 177.584 0.044 0.000 1.186 44 A CA 1.943 54.009 52.037 0.047 0.000 0.620 44 A CB -1.270 17.741 19.000 0.019 0.000 0.822 44 A HN 0.976 nan 8.150 nan 0.000 0.443 45 E N -0.375 119.843 120.200 0.029 0.000 2.070 45 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 45 E C 2.259 178.858 176.600 -0.001 0.000 1.004 45 E CA 1.486 57.890 56.400 0.007 0.000 0.805 45 E CB -0.185 29.522 29.700 0.012 0.000 0.744 45 E HN 0.586 nan 8.360 nan 0.000 0.451 46 S N -0.634 115.097 115.700 0.052 0.000 2.368 46 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 46 S C 0.801 175.406 174.600 0.009 0.000 1.030 46 S CA 0.464 58.720 58.200 0.092 0.000 0.999 46 S CB -0.359 62.967 63.200 0.210 0.000 0.844 46 S HN 0.306 nan 8.310 nan 0.000 0.459 50 Q N 2.706 122.200 119.800 -0.509 0.000 2.304 50 Q HA 0.083 4.423 4.340 -0.000 0.000 0.260 50 Q C -0.473 175.225 176.000 -0.502 0.000 0.965 50 Q CA 0.332 55.834 55.803 -0.502 0.000 0.898 50 Q CB 1.097 29.348 28.738 -0.813 0.000 1.196 50 Q HN 0.079 nan 8.270 nan 0.000 0.402 51 Q N 4.845 124.487 119.800 -0.262 0.000 2.296 51 Q HA 0.177 4.517 4.340 -0.000 0.000 0.263 51 Q C -0.722 175.184 176.000 -0.156 0.000 1.026 51 Q CA -0.219 55.475 55.803 -0.181 0.000 0.912 51 Q CB 0.411 29.109 28.738 -0.067 0.000 1.198 51 Q HN 0.738 nan 8.270 nan 0.000 0.407 52 I N 3.699 124.149 120.570 -0.201 0.000 2.664 52 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 52 I C 0.774 176.970 176.117 0.132 0.000 1.154 52 I CA 0.190 61.469 61.300 -0.034 0.000 1.402 52 I CB 0.564 38.488 38.000 -0.127 0.000 1.395 52 I HN 0.620 nan 8.210 nan 0.000 0.545 53 S N 4.360 120.202 115.700 0.236 0.000 2.579 53 S HA 0.009 4.479 4.470 -0.000 0.000 0.275 53 S C 0.986 175.668 174.600 0.138 0.000 1.345 53 S CA -0.484 57.817 58.200 0.168 0.000 1.031 53 S CB 0.772 64.075 63.200 0.172 0.000 0.892 53 S HN 0.569 nan 8.310 nan 0.000 0.529 54 D N 1.267 121.726 120.400 0.098 0.000 2.312 54 D HA 0.014 4.654 4.640 -0.000 0.000 0.211 54 D C 0.792 177.126 176.300 0.057 0.000 0.964 54 D CA 0.791 54.839 54.000 0.081 0.000 0.877 54 D CB -0.025 40.812 40.800 0.062 0.000 0.924 54 D HN 0.569 nan 8.370 nan 0.000 0.515 55 D N 0.166 120.593 120.400 0.044 0.000 2.349 55 D HA 0.076 4.716 4.640 -0.000 0.000 0.215 55 D C 0.579 176.862 176.300 -0.028 0.000 1.016 55 D CA 0.083 54.090 54.000 0.011 0.000 0.870 55 D CB 0.337 41.141 40.800 0.007 0.000 0.917 55 D HN 0.031 nan 8.370 nan 0.000 0.524 56 A N 1.314 124.115 122.820 -0.032 0.000 2.450 56 A HA 0.294 4.614 4.320 -0.000 0.000 0.255 56 A C 1.206 178.754 177.584 -0.060 0.000 1.096 56 A CA -0.179 51.773 52.037 -0.141 0.000 0.778 56 A CB -0.089 18.831 19.000 -0.134 0.000 1.031 56 A HN 0.280 nan 8.150 nan 0.000 0.494 57 I N -0.084 120.431 120.570 -0.091 0.000 4.227 57 I HA 0.580 4.750 4.170 -0.000 0.000 0.334 57 I C 0.623 176.722 176.117 -0.029 0.000 1.341 57 I CA 0.180 61.459 61.300 -0.036 0.000 1.123 57 I CB 0.286 38.264 38.000 -0.037 0.000 1.097 57 I HN 0.660 nan 8.210 nan 0.000 0.399 61 I N 4.283 124.772 120.570 -0.135 0.000 2.498 61 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 61 I C -0.141 175.898 176.117 -0.130 0.000 1.032 61 I CA -0.747 60.473 61.300 -0.133 0.000 1.073 61 I CB 2.169 40.084 38.000 -0.141 0.000 1.251 61 I HN 0.502 nan 8.210 nan 0.000 0.426 62 E N 4.661 124.805 120.200 -0.092 0.000 2.344 62 E HA 0.286 4.636 4.350 -0.000 0.000 0.270 62 E C 0.592 177.127 176.600 -0.108 0.000 1.021 62 E CA 0.053 56.405 56.400 -0.080 0.000 0.887 62 E CB 1.690 31.411 29.700 0.035 0.000 0.997 62 E HN 0.679 nan 8.360 nan 0.000 0.429 63 A N 5.063 127.753 122.820 -0.216 0.000 1.969 63 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 63 A C 0.470 177.828 177.584 -0.377 0.000 1.169 63 A CA 0.969 52.806 52.037 -0.333 0.000 0.635 63 A CB -0.313 18.398 19.000 -0.482 0.000 0.810 63 A HN 0.697 nan 8.150 nan 0.000 0.445 64 H N -0.200 118.892 119.070 0.037 0.000 2.328 64 H HA 0.384 4.939 4.556 -0.000 0.000 0.230 64 H C -0.752 174.536 175.328 -0.067 0.000 1.481 64 H CA -0.676 55.374 56.048 0.004 0.000 1.306 64 H CB -0.422 29.353 29.762 0.021 0.000 1.531 64 H HN 0.234 nan 8.280 nan 0.000 0.533 65 L N 1.470 122.691 121.223 -0.004 0.000 2.540 65 L HA -0.075 4.265 4.340 -0.000 0.000 0.276 65 L C 0.928 177.601 176.870 -0.328 0.000 1.212 65 L CA 0.546 55.313 54.840 -0.122 0.000 0.893 65 L CB 0.247 42.292 42.059 -0.024 0.000 1.138 65 L HN 0.555 nan 8.230 nan 0.000 0.491 66 E N 2.077 121.777 120.200 -0.833 0.000 2.440 66 E HA -0.299 4.051 4.350 -0.000 0.000 0.246 66 E C -0.090 176.320 176.600 -0.316 0.000 1.165 66 E CA 0.514 56.581 56.400 -0.555 0.000 0.726 66 E CB -1.014 28.569 29.700 -0.195 0.000 1.271 66 E HN 0.861 nan 8.360 nan 0.000 0.397 67 D N -2.117 118.092 120.400 -0.320 0.000 2.978 67 D HA -0.197 4.443 4.640 -0.000 0.000 0.205 67 D C -0.162 176.100 176.300 -0.065 0.000 1.093 67 D CA 1.761 55.695 54.000 -0.110 0.000 1.006 67 D CB -0.806 39.955 40.800 -0.066 0.000 1.116 67 D HN 0.447 nan 8.370 nan 0.000 0.419 68 K N 1.438 121.803 120.400 -0.058 0.000 2.292 68 K HA 0.174 4.494 4.320 -0.000 0.000 0.290 68 K C 0.556 177.186 176.600 0.050 0.000 1.083 68 K CA -0.338 55.940 56.287 -0.015 0.000 0.918 68 K CB 1.124 33.612 32.500 -0.018 0.000 1.089 68 K HN 0.062 nan 8.250 nan 0.000 0.473 69 K N 3.143 123.564 120.400 0.035 0.000 2.511 69 K HA -0.195 4.125 4.320 -0.000 0.000 0.277 69 K C -0.353 176.383 176.600 0.226 0.000 1.025 69 K CA 0.751 57.111 56.287 0.120 0.000 1.112 69 K CB 0.167 32.661 32.500 -0.009 0.000 0.859 69 K HN 0.612 nan 8.250 nan 0.000 0.485 70 D N 1.316 121.976 120.400 0.432 0.000 3.006 70 D HA -0.235 4.404 4.640 -0.000 0.000 0.208 70 D C 1.032 177.374 176.300 0.069 0.000 1.116 70 D CA 1.671 55.769 54.000 0.163 0.000 0.998 70 D CB -1.326 39.545 40.800 0.119 0.000 1.124 70 D HN 0.689 nan 8.370 nan 0.000 0.413 71 S N -0.996 114.746 115.700 0.069 0.000 2.419 71 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 71 S C 2.145 176.745 174.600 0.000 0.000 1.019 71 S CA 1.478 59.693 58.200 0.025 0.000 0.982 71 S CB -0.487 62.721 63.200 0.013 0.000 0.789 71 S HN 0.467 nan 8.310 nan 0.000 0.490 72 G N 1.362 110.152 108.800 -0.018 0.000 2.430 72 G HA2 0.127 4.087 3.960 -0.000 0.000 0.216 72 G HA3 0.127 4.087 3.960 -0.000 0.000 0.216 72 G C 1.374 176.251 174.900 -0.039 0.000 1.146 72 G CA 0.566 45.640 45.100 -0.043 0.000 0.793 72 G HN 0.570 nan 8.290 nan 0.000 0.537 73 I N 0.317 120.873 120.570 -0.022 0.000 2.439 73 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 73 I C 2.563 178.681 176.117 0.002 0.000 1.139 73 I CA 0.985 62.283 61.300 -0.002 0.000 1.438 73 I CB -0.093 37.916 38.000 0.016 0.000 1.085 73 I HN 0.275 nan 8.210 nan 0.000 0.427 74 E N 1.358 121.561 120.200 0.005 0.000 2.077 74 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 74 E C 2.250 178.851 176.600 0.003 0.000 0.989 74 E CA 1.237 57.642 56.400 0.008 0.000 0.800 74 E CB 0.003 29.710 29.700 0.011 0.000 0.746 74 E HN 0.314 nan 8.360 nan 0.000 0.452 75 L N 0.900 122.119 121.223 -0.007 0.000 2.012 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 75 L C 2.293 179.156 176.870 -0.012 0.000 1.073 75 L CA 1.515 56.348 54.840 -0.011 0.000 0.748 75 L CB -0.746 41.292 42.059 -0.035 0.000 0.891 75 L HN 0.302 nan 8.230 nan 0.000 0.431 76 L N -0.093 121.117 121.223 -0.022 0.000 2.046 76 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 76 L C 2.396 179.270 176.870 0.006 0.000 1.077 76 L CA 1.892 56.723 54.840 -0.015 0.000 0.747 76 L CB -0.863 41.189 42.059 -0.012 0.000 0.896 76 L HN 0.450 nan 8.230 nan 0.000 0.432 77 E N -1.241 118.965 120.200 0.010 0.000 2.085 77 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 77 E C 1.941 178.554 176.600 0.021 0.000 0.994 77 E CA 1.793 58.204 56.400 0.017 0.000 0.801 77 E CB -0.298 29.412 29.700 0.016 0.000 0.743 77 E HN 0.534 nan 8.360 nan 0.000 0.453 78 T N 1.477 116.044 114.554 0.022 0.000 2.788 78 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 78 T C 1.934 176.668 174.700 0.056 0.000 1.044 78 T CA 0.771 62.890 62.100 0.032 0.000 1.139 78 T CB -0.125 68.757 68.868 0.024 0.000 0.867 78 T HN 0.083 nan 8.240 nan 0.000 0.454 79 L N 0.566 121.823 121.223 0.056 0.000 2.056 79 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 79 L C 2.635 179.555 176.870 0.084 0.000 1.078 79 L CA 0.784 55.691 54.840 0.112 0.000 0.749 79 L CB -0.650 41.448 42.059 0.065 0.000 0.901 79 L HN 0.132 nan 8.230 nan 0.000 0.433 80 V N 0.083 119.992 119.914 -0.009 0.000 2.407 80 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 80 V C 2.512 178.579 176.094 -0.045 0.000 1.055 80 V CA 1.757 63.999 62.300 -0.098 0.000 1.049 80 V CB -0.473 31.348 31.823 -0.004 0.000 0.662 80 V HN 0.413 nan 8.190 nan 0.000 0.455 81 K N -0.033 120.374 120.400 0.012 0.000 2.217 81 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 81 K C 1.965 178.574 176.600 0.015 0.000 1.051 81 K CA 0.879 57.180 56.287 0.023 0.000 0.952 81 K CB 0.000 32.517 32.500 0.028 0.000 0.736 81 K HN 0.356 nan 8.250 nan 0.000 0.453 82 R N -0.640 119.884 120.500 0.040 0.000 2.335 82 R HA 0.066 4.406 4.340 -0.000 0.000 0.223 82 R C 0.701 176.876 176.300 -0.208 0.000 0.940 82 R CA 0.540 56.658 56.100 0.030 0.000 1.086 82 R CB 0.419 30.888 30.300 0.282 0.000 1.073 82 R HN 0.413 nan 8.270 nan 0.000 0.504 83 G N 0.835 109.527 108.800 -0.181 0.000 2.162 83 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 83 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 83 G C -0.069 174.580 174.900 -0.419 0.000 0.976 83 G CA -0.150 44.825 45.100 -0.208 0.000 0.655 83 G HN 0.244 nan 8.290 nan 0.000 0.533 84 F N 1.204 120.976 119.950 -0.297 0.000 2.424 84 F HA 0.577 5.104 4.527 -0.000 0.000 0.356 84 F C 0.824 176.340 175.800 -0.474 0.000 1.110 84 F CA -0.381 57.486 58.000 -0.221 0.000 1.161 84 F CB 0.918 39.865 39.000 -0.089 0.000 1.115 84 F HN 0.136 nan 8.300 nan 0.000 0.507 85 H N 4.321 123.504 119.070 0.189 0.000 2.675 85 H HA 0.459 5.015 4.556 -0.000 0.000 0.258 85 H C -0.831 174.564 175.328 0.113 0.000 1.271 85 H CA -0.319 55.802 56.048 0.121 0.000 1.462 85 H CB 0.563 30.363 29.762 0.063 0.000 1.467 85 H HN 0.447 nan 8.280 nan 0.000 0.501 86 L N 4.080 125.404 121.223 0.168 0.000 2.333 86 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 86 L C -2.057 174.862 176.870 0.083 0.000 1.004 86 L CA -2.305 52.608 54.840 0.123 0.000 0.820 86 L CB 1.990 44.122 42.059 0.122 0.000 1.247 86 L HN 0.371 nan 8.230 nan 0.000 0.416 87 P HA -0.018 nan 4.420 nan 0.000 0.258 87 P C -0.683 176.628 177.300 0.018 0.000 1.172 87 P CA 0.220 63.344 63.100 0.039 0.000 0.762 87 P CB 0.314 32.027 31.700 0.022 0.000 0.764 88 T N 4.958 119.522 114.554 0.017 0.000 2.792 88 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 88 T C 0.427 175.119 174.700 -0.014 0.000 0.990 88 T CA -0.403 61.692 62.100 -0.008 0.000 0.960 88 T CB 0.801 69.663 68.868 -0.010 0.000 0.939 88 T HN 0.225 nan 8.240 nan 0.000 0.439 89 I N 3.714 124.256 120.570 -0.046 0.000 2.307 89 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 89 I C 0.243 176.295 176.117 -0.108 0.000 1.021 89 I CA -0.635 60.624 61.300 -0.067 0.000 1.224 89 I CB 0.960 38.902 38.000 -0.096 0.000 1.376 89 I HN 0.308 nan 8.210 nan 0.000 0.470 93 S N 0.254 116.014 115.700 0.099 0.000 2.608 93 S HA 0.694 5.164 4.470 -0.000 0.000 0.291 93 S C 0.757 175.447 174.600 0.150 0.000 1.146 93 S CA 0.267 58.531 58.200 0.107 0.000 1.043 93 S CB 1.431 64.688 63.200 0.095 0.000 1.037 93 S HN 2.034 nan 8.310 nan 0.000 0.520 94 S N 1.222 116.990 115.700 0.112 0.000 3.628 94 S HA -0.149 4.321 4.470 -0.000 0.000 0.373 94 S C 0.147 174.822 174.600 0.124 0.000 0.968 94 S CA 0.531 58.787 58.200 0.094 0.000 1.215 94 S CB -1.496 61.736 63.200 0.054 0.000 0.912 94 S HN 1.042 nan 8.310 nan 0.000 0.495 95 S N 0.605 116.420 115.700 0.192 0.000 2.621 95 S HA 0.804 5.274 4.470 -0.000 0.000 0.302 95 S C -0.544 174.150 174.600 0.156 0.000 1.093 95 S CA -0.385 57.962 58.200 0.245 0.000 1.017 95 S CB 1.830 65.302 63.200 0.453 0.000 1.077 95 S HN 0.496 nan 8.310 nan 0.000 0.517 96 D N 0.694 121.162 120.400 0.113 0.000 2.440 96 D HA 0.405 5.045 4.640 -0.000 0.000 0.258 96 D C 1.395 177.696 176.300 0.003 0.000 1.092 96 D CA -1.004 53.026 54.000 0.050 0.000 1.016 96 D CB 0.201 41.017 40.800 0.028 0.000 1.141 96 D HN 0.276 nan 8.370 nan 0.000 0.552 97 I N -0.261 120.297 120.570 -0.020 0.000 2.118 97 I HA -0.153 4.017 4.170 -0.000 0.000 0.241 97 I C -0.722 175.339 176.117 -0.095 0.000 1.070 97 I CA 1.165 62.428 61.300 -0.063 0.000 1.327 97 I CB -2.577 35.399 38.000 -0.039 0.000 1.034 97 I HN 0.396 nan 8.210 nan 0.000 0.405 98 P HA -0.146 nan 4.420 nan 0.000 0.217 98 P C 1.843 179.099 177.300 -0.073 0.000 1.151 98 P CA 1.865 64.934 63.100 -0.052 0.000 0.849 98 P CB -0.150 31.538 31.700 -0.020 0.000 0.787 99 T N -0.991 113.529 114.554 -0.057 0.000 2.746 99 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 99 T C 1.855 176.382 174.700 -0.289 0.000 1.039 99 T CA 1.621 63.692 62.100 -0.049 0.000 1.142 99 T CB -0.882 68.062 68.868 0.126 0.000 0.866 99 T HN 0.052 nan 8.240 nan 0.000 0.444 100 A N 0.846 123.331 122.820 -0.558 0.000 1.877 100 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 100 A C 2.571 179.844 177.584 -0.518 0.000 1.186 100 A CA 1.340 52.724 52.037 -1.088 0.000 0.620 100 A CB -1.069 17.389 19.000 -0.904 0.000 0.822 100 A HN 0.338 nan 8.150 nan 0.000 0.443 101 V N 0.102 119.845 119.914 -0.286 0.000 2.332 101 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 101 V C 2.680 178.704 176.094 -0.118 0.000 1.055 101 V CA 2.365 64.570 62.300 -0.159 0.000 1.038 101 V CB -0.776 30.987 31.823 -0.101 0.000 0.651 101 V HN 0.669 nan 8.190 nan 0.000 0.450 102 R N 0.062 120.496 120.500 -0.110 0.000 2.096 102 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 102 R C 1.335 177.608 176.300 -0.044 0.000 1.127 102 R CA 1.068 57.133 56.100 -0.057 0.000 0.968 102 R CB -0.270 30.011 30.300 -0.031 0.000 0.861 102 R HN 0.527 nan 8.270 nan 0.000 0.440 106 A N 1.877 124.709 122.820 0.019 0.000 2.261 106 A HA 0.074 4.394 4.320 -0.000 0.000 0.208 106 A C 0.972 178.583 177.584 0.045 0.000 1.223 106 A CA 1.247 53.302 52.037 0.030 0.000 0.833 106 A CB -0.404 18.611 19.000 0.024 0.000 0.830 106 A HN 0.647 nan 8.150 nan 0.000 0.483 107 S N -3.921 111.807 115.700 0.048 0.000 3.361 107 S HA -0.130 4.340 4.470 -0.000 0.000 0.288 107 S C 0.400 175.036 174.600 0.060 0.000 1.269 107 S CA 0.779 59.016 58.200 0.061 0.000 0.976 107 S CB -2.719 60.538 63.200 0.097 0.000 1.162 107 S HN 2.157 nan 8.310 nan 0.000 0.643 108 A N 0.894 123.747 122.820 0.055 0.000 2.531 108 A HA 0.740 5.060 4.320 -0.000 0.000 0.236 108 A C 1.661 179.280 177.584 0.058 0.000 1.062 108 A CA 0.556 52.629 52.037 0.059 0.000 0.760 108 A CB -0.211 18.841 19.000 0.087 0.000 0.995 108 A HN 1.834 nan 8.150 nan 0.000 0.501 109 A N 1.232 124.080 122.820 0.047 0.000 1.969 109 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 109 A C 0.803 178.419 177.584 0.053 0.000 1.169 109 A CA 1.959 54.022 52.037 0.043 0.000 0.635 109 A CB -0.218 18.799 19.000 0.028 0.000 0.810 109 A HN 0.932 nan 8.150 nan 0.000 0.445 110 D N -4.226 116.212 120.400 0.063 0.000 2.653 110 D HA 0.479 5.119 4.640 -0.000 0.000 0.258 110 D C -1.825 174.558 176.300 0.137 0.000 1.252 110 D CA -0.500 53.553 54.000 0.088 0.000 0.777 110 D CB 0.802 41.634 40.800 0.053 0.000 1.339 110 D HN -0.045 nan 8.370 nan 0.000 0.422 111 F N 1.939 121.880 119.950 -0.016 0.000 2.539 111 F HA 0.611 5.138 4.527 -0.000 0.000 0.328 111 F C -1.199 174.588 175.800 -0.022 0.000 1.148 111 F CA -0.568 57.416 58.000 -0.026 0.000 0.940 111 F CB 0.856 39.846 39.000 -0.016 0.000 1.194 111 F HN 0.254 nan 8.300 nan 0.000 0.438 112 I N 5.530 125.845 120.570 -0.424 0.000 2.389 112 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 112 I C -0.431 175.467 176.117 -0.364 0.000 0.999 112 I CA -0.687 60.449 61.300 -0.272 0.000 1.129 112 I CB 1.729 39.587 38.000 -0.237 0.000 1.288 112 I HN 0.533 nan 8.210 nan 0.000 0.444 113 E N 6.146 126.267 120.200 -0.132 0.000 2.354 113 E HA 0.287 4.637 4.350 -0.000 0.000 0.269 113 E C -0.742 175.869 176.600 0.018 0.000 1.036 113 E CA -0.390 55.980 56.400 -0.051 0.000 0.876 113 E CB 1.208 30.953 29.700 0.074 0.000 1.009 113 E HN 0.401 nan 8.360 nan 0.000 0.416 114 K N 3.182 123.603 120.400 0.036 0.000 2.207 114 K HA 0.359 4.679 4.320 -0.000 0.000 0.255 114 K C -2.316 174.342 176.600 0.096 0.000 0.941 114 K CA -2.021 54.347 56.287 0.134 0.000 0.825 114 K CB 1.321 33.895 32.500 0.125 0.000 1.119 114 K HN 0.370 nan 8.250 nan 0.000 0.430 115 P HA -0.015 nan 4.420 nan 0.000 0.266 115 P C -0.945 176.417 177.300 0.104 0.000 1.195 115 P CA 0.034 63.180 63.100 0.076 0.000 0.768 115 P CB 0.201 31.887 31.700 -0.022 0.000 0.838 116 F N 0.794 120.710 119.950 -0.056 0.000 2.523 116 F HA 0.636 5.163 4.527 -0.000 0.000 0.329 116 F C -0.395 175.351 175.800 -0.090 0.000 1.061 116 F CA -2.088 55.867 58.000 -0.076 0.000 0.967 116 F CB 0.162 39.109 39.000 -0.089 0.000 1.218 116 F HN -0.038 nan 8.300 nan 0.000 0.480 117 I N 2.115 122.659 120.570 -0.044 0.000 2.352 117 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 117 I C 1.471 177.493 176.117 -0.158 0.000 1.036 117 I CA 0.060 61.236 61.300 -0.207 0.000 1.336 117 I CB 0.750 38.581 38.000 -0.281 0.000 1.407 117 I HN 0.927 nan 8.210 nan 0.000 0.497 118 E N 5.986 126.066 120.200 -0.200 0.000 2.068 118 E HA -0.334 4.016 4.350 -0.000 0.000 0.207 118 E C 1.788 178.432 176.600 0.073 0.000 1.032 118 E CA 2.179 58.575 56.400 -0.007 0.000 0.839 118 E CB -0.119 29.562 29.700 -0.032 0.000 0.758 118 E HN 0.840 nan 8.360 nan 0.000 0.457 119 H N -0.882 118.243 119.070 0.091 0.000 2.489 119 H HA -0.058 4.498 4.556 -0.000 0.000 0.293 119 H C 2.101 177.505 175.328 0.127 0.000 1.066 119 H CA 1.177 57.282 56.048 0.095 0.000 1.305 119 H CB -0.408 29.387 29.762 0.055 0.000 1.386 119 H HN 0.124 nan 8.280 nan 0.000 0.551 120 V N 1.519 121.309 119.914 -0.207 0.000 2.295 120 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 120 V C 2.862 179.008 176.094 0.087 0.000 1.049 120 V CA 1.622 63.915 62.300 -0.012 0.000 1.024 120 V CB -0.727 31.054 31.823 -0.069 0.000 0.648 120 V HN 0.295 nan 8.190 nan 0.000 0.447 121 L N -0.074 121.198 121.223 0.083 0.000 2.056 121 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 121 L C 2.341 179.241 176.870 0.051 0.000 1.078 121 L CA 1.790 56.637 54.840 0.012 0.000 0.749 121 L CB -0.502 41.505 42.059 -0.087 0.000 0.901 121 L HN 0.126 nan 8.230 nan 0.000 0.433 122 V N -0.148 119.832 119.914 0.110 0.000 2.343 122 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 122 V C 2.661 178.816 176.094 0.102 0.000 1.051 122 V CA 2.117 64.478 62.300 0.101 0.000 1.036 122 V CB -1.141 30.759 31.823 0.129 0.000 0.654 122 V HN 0.669 nan 8.190 nan 0.000 0.451 123 H N -0.026 119.089 119.070 0.074 0.000 2.387 123 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 123 H C 2.094 177.445 175.328 0.037 0.000 1.090 123 H CA 1.921 58.007 56.048 0.064 0.000 1.332 123 H CB 0.034 29.854 29.762 0.097 0.000 1.386 123 H HN 0.408 nan 8.280 nan 0.000 0.516 124 D N 0.106 120.541 120.400 0.058 0.000 2.097 124 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 124 D C 2.518 178.776 176.300 -0.071 0.000 0.989 124 D CA 1.116 55.112 54.000 -0.006 0.000 0.827 124 D CB -0.220 40.590 40.800 0.017 0.000 0.966 124 D HN 0.199 nan 8.370 nan 0.000 0.456 125 V N 0.425 120.307 119.914 -0.054 0.000 2.358 125 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 125 V C 2.415 178.463 176.094 -0.076 0.000 1.047 125 V CA 1.447 63.712 62.300 -0.058 0.000 1.035 125 V CB -0.496 31.302 31.823 -0.041 0.000 0.658 125 V HN 0.126 nan 8.190 nan 0.000 0.452 126 Q N 0.254 119.998 119.800 -0.094 0.000 2.135 126 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 126 Q C 2.225 178.140 176.000 -0.142 0.000 0.981 126 Q CA 2.095 57.835 55.803 -0.106 0.000 0.856 126 Q CB -0.439 28.234 28.738 -0.109 0.000 0.902 126 Q HN 0.706 nan 8.270 nan 0.000 0.425 127 Q N -0.612 119.057 119.800 -0.218 0.000 2.084 127 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 127 Q C 1.994 177.939 176.000 -0.092 0.000 0.978 127 Q CA 1.611 57.303 55.803 -0.185 0.000 0.844 127 Q CB -0.132 28.475 28.738 -0.218 0.000 0.898 127 Q HN 0.535 nan 8.270 nan 0.000 0.426 128 I N 0.291 120.816 120.570 -0.075 0.000 2.226 128 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 128 I C 2.106 178.198 176.117 -0.041 0.000 1.100 128 I CA 0.968 62.241 61.300 -0.046 0.000 1.374 128 I CB -0.233 37.741 38.000 -0.042 0.000 1.057 128 I HN 0.282 nan 8.210 nan 0.000 0.413 129 I N 0.936 121.476 120.570 -0.049 0.000 2.179 129 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 129 I C 2.162 178.259 176.117 -0.033 0.000 1.088 129 I CA 1.336 62.613 61.300 -0.040 0.000 1.357 129 I CB -0.563 37.413 38.000 -0.040 0.000 1.051 129 I HN 0.316 nan 8.210 nan 0.000 0.409 130 N N 1.107 119.784 118.700 -0.039 0.000 2.188 130 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 130 N C 1.845 177.342 175.510 -0.021 0.000 1.018 130 N CA 1.562 54.594 53.050 -0.030 0.000 0.858 130 N CB -0.608 37.858 38.487 -0.035 0.000 0.989 130 N HN 0.404 nan 8.380 nan 0.000 0.426 131 G N -0.272 108.514 108.800 -0.023 0.000 2.848 131 G HA2 0.140 4.100 3.960 -0.000 0.000 0.208 131 G HA3 0.140 4.100 3.960 -0.000 0.000 0.208 131 G C 1.222 176.118 174.900 -0.007 0.000 1.152 131 G CA 0.612 45.705 45.100 -0.012 0.000 0.789 131 G HN 0.402 nan 8.290 nan 0.000 0.531 132 A N -0.149 122.665 122.820 -0.010 0.000 2.267 132 A HA 0.404 4.724 4.320 -0.000 0.000 0.213 132 A C 1.252 178.833 177.584 -0.004 0.000 1.192 132 A CA 0.366 52.400 52.037 -0.005 0.000 0.851 132 A CB 0.092 19.086 19.000 -0.010 0.000 0.881 132 A HN 0.478 nan 8.150 nan 0.000 0.494 133 K N 0.000 120.396 120.400 -0.006 0.000 2.780 133 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 133 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 133 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543