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 3ohd_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 R N -0.454 120.114 120.500 0.112 0.000 2.795 2 R HA 0.744 5.084 4.340 0.000 0.000 0.268 2 R C -1.064 175.173 176.300 -0.105 0.000 1.041 2 R CA -1.089 54.981 56.100 -0.049 0.000 0.927 2 R CB 2.754 32.940 30.300 -0.191 0.000 1.235 2 R HN 0.605 nan 8.270 nan 0.000 0.463 3 R N 1.103 121.407 120.500 -0.326 0.000 2.393 3 R HA 0.432 4.772 4.340 0.000 0.000 0.310 3 R C -1.496 174.556 176.300 -0.414 0.000 0.968 3 R CA -0.309 55.669 56.100 -0.202 0.000 0.867 3 R CB 0.842 31.084 30.300 -0.096 0.000 1.124 3 R HN 0.528 nan 8.270 nan 0.000 0.450 4 Y N 1.279 121.564 120.300 -0.026 0.000 2.421 4 Y HA 0.226 4.776 4.550 0.000 0.000 0.339 4 Y C -0.460 175.390 175.900 -0.085 0.000 0.996 4 Y CA -0.886 57.192 58.100 -0.036 0.000 1.046 4 Y CB 2.353 40.780 38.460 -0.056 0.000 1.226 4 Y HN 0.475 nan 8.280 nan 0.000 0.445 5 E N 2.957 123.219 120.200 0.102 0.000 2.026 5 E HA 0.256 4.606 4.350 0.000 0.000 0.253 5 E C -0.925 175.667 176.600 -0.013 0.000 1.056 5 E CA -0.456 55.935 56.400 -0.015 0.000 0.927 5 E CB 0.769 30.707 29.700 0.396 0.000 1.172 5 E HN 0.323 nan 8.360 nan 0.000 0.445 6 V N 3.606 123.451 119.914 -0.115 0.000 2.409 6 V HA -0.032 4.088 4.120 0.000 0.000 0.270 6 V C 0.239 176.374 176.094 0.069 0.000 1.019 6 V CA 0.046 62.320 62.300 -0.045 0.000 1.066 6 V CB -0.624 31.102 31.823 -0.162 0.000 1.021 6 V HN 0.533 nan 8.190 nan 0.000 0.476 7 N N 5.922 124.716 118.700 0.158 0.000 2.438 7 N HA 0.670 5.410 4.740 0.000 0.000 0.282 7 N C -0.750 174.868 175.510 0.180 0.000 1.037 7 N CA -0.743 52.464 53.050 0.261 0.000 0.942 7 N CB 1.926 40.606 38.487 0.321 0.000 1.136 7 N HN 0.488 nan 8.380 nan 0.000 0.481 8 I N 1.046 121.740 120.570 0.206 0.000 3.023 8 I HA 0.597 4.767 4.170 0.000 0.000 0.312 8 I C -0.525 175.610 176.117 0.029 0.000 1.056 8 I CA -1.220 60.145 61.300 0.109 0.000 1.033 8 I CB 2.126 40.195 38.000 0.115 0.000 1.233 8 I HN 0.148 nan 8.210 nan 0.000 0.462 9 V N 3.789 123.664 119.914 -0.065 0.000 2.752 9 V HA 0.380 4.500 4.120 0.000 0.000 0.302 9 V C -0.743 175.275 176.094 -0.127 0.000 1.133 9 V CA -0.364 61.788 62.300 -0.247 0.000 0.919 9 V CB 2.074 33.662 31.823 -0.392 0.000 1.026 9 V HN 0.404 nan 8.190 nan 0.000 0.429 10 L N 2.264 123.437 121.223 -0.084 0.000 2.267 10 L HA 0.637 4.977 4.340 0.000 0.000 0.264 10 L C 0.395 177.251 176.870 -0.025 0.000 1.021 10 L CA -0.725 54.100 54.840 -0.024 0.000 0.861 10 L CB 0.956 43.026 42.059 0.019 0.000 1.443 10 L HN 0.612 nan 8.230 nan 0.000 0.475 11 N N 1.962 120.649 118.700 -0.022 0.000 2.452 11 N HA 0.063 4.803 4.740 0.000 0.000 0.266 11 N C -1.891 173.623 175.510 0.006 0.000 1.209 11 N CA -1.197 51.843 53.050 -0.017 0.000 0.929 11 N CB 1.020 39.492 38.487 -0.026 0.000 1.063 11 N HN 0.285 nan 8.380 nan 0.000 0.472 12 P HA -0.072 nan 4.420 nan 0.000 0.216 12 P C 0.007 177.336 177.300 0.048 0.000 1.153 12 P CA 0.902 64.057 63.100 0.090 0.000 0.844 12 P CB 0.256 32.004 31.700 0.080 0.000 0.787 13 N N 0.536 119.247 118.700 0.018 0.000 2.926 13 N HA 0.099 4.839 4.740 0.000 0.000 0.284 13 N C -0.086 175.408 175.510 -0.026 0.000 1.303 13 N CA 0.464 53.515 53.050 0.002 0.000 1.062 13 N CB -0.898 37.590 38.487 0.003 0.000 1.389 13 N HN 0.300 nan 8.380 nan 0.000 0.538 14 L N 0.479 121.669 121.223 -0.056 0.000 2.341 14 L HA 0.246 4.586 4.340 0.000 0.000 0.278 14 L C 0.644 177.426 176.870 -0.147 0.000 1.005 14 L CA -1.052 53.721 54.840 -0.111 0.000 0.818 14 L CB 1.622 43.582 42.059 -0.165 0.000 1.259 14 L HN 0.117 nan 8.230 nan 0.000 0.418 15 D N 2.044 122.376 120.400 -0.114 0.000 1.880 15 D HA -0.132 4.508 4.640 0.000 0.000 0.265 15 D C 0.531 176.742 176.300 -0.149 0.000 1.095 15 D CA 0.400 54.342 54.000 -0.097 0.000 0.954 15 D CB 0.153 40.916 40.800 -0.062 0.000 1.234 15 D HN 0.495 nan 8.370 nan 0.000 0.465 16 Q N -1.354 118.388 119.800 -0.097 0.000 2.086 16 Q HA 0.340 4.680 4.340 0.000 0.000 0.220 16 Q C 0.271 176.234 176.000 -0.060 0.000 0.792 16 Q CA -0.161 55.588 55.803 -0.090 0.000 1.062 16 Q CB 0.717 29.436 28.738 -0.032 0.000 1.198 16 Q HN 0.272 nan 8.270 nan 0.000 0.466 17 S N 0.828 116.490 115.700 -0.063 0.000 2.877 17 S HA 0.004 4.474 4.470 0.000 0.000 0.230 17 S C 1.623 176.197 174.600 -0.044 0.000 0.999 17 S CA 0.578 58.754 58.200 -0.041 0.000 0.866 17 S CB 0.186 63.368 63.200 -0.031 0.000 0.819 17 S HN 0.361 nan 8.310 nan 0.000 0.607 18 Q N 1.432 121.200 119.800 -0.053 0.000 2.230 18 Q HA 0.190 4.530 4.340 0.000 0.000 0.202 18 Q C 1.980 177.941 176.000 -0.065 0.000 0.963 18 Q CA 0.646 56.419 55.803 -0.049 0.000 0.866 18 Q CB -0.335 28.375 28.738 -0.046 0.000 0.931 18 Q HN 0.377 nan 8.270 nan 0.000 0.452 19 L N 0.283 121.442 121.223 -0.107 0.000 2.353 19 L HA -0.096 4.244 4.340 0.000 0.000 0.220 19 L C 1.906 178.723 176.870 -0.089 0.000 1.133 19 L CA 0.876 55.623 54.840 -0.156 0.000 0.798 19 L CB -0.106 41.756 42.059 -0.329 0.000 0.922 19 L HN 0.266 nan 8.230 nan 0.000 0.445 20 A N -1.185 121.602 122.820 -0.054 0.000 2.095 20 A HA 0.052 4.372 4.320 0.000 0.000 0.212 20 A C 1.908 179.490 177.584 -0.004 0.000 1.162 20 A CA 0.122 52.151 52.037 -0.013 0.000 0.753 20 A CB -0.198 18.798 19.000 -0.008 0.000 0.840 20 A HN 0.301 nan 8.150 nan 0.000 0.468 21 L N 0.536 121.750 121.223 -0.016 0.000 2.017 21 L HA -0.146 4.194 4.340 0.000 0.000 0.208 21 L C 2.409 179.277 176.870 -0.004 0.000 1.073 21 L CA 1.818 56.652 54.840 -0.010 0.000 0.745 21 L CB -1.328 40.721 42.059 -0.017 0.000 0.894 21 L HN 0.446 nan 8.230 nan 0.000 0.432 22 E N -0.296 119.900 120.200 -0.006 0.000 2.072 22 E HA -0.173 4.176 4.350 0.000 0.000 0.190 22 E C 2.067 178.682 176.600 0.025 0.000 0.982 22 E CA 0.422 56.825 56.400 0.004 0.000 0.803 22 E CB -0.123 29.577 29.700 0.000 0.000 0.755 22 E HN 0.425 nan 8.360 nan 0.000 0.453 23 K N 0.922 121.344 120.400 0.037 0.000 2.228 23 K HA -0.216 4.104 4.320 0.000 0.000 0.205 23 K C 2.042 178.680 176.600 0.063 0.000 1.045 23 K CA 1.078 57.409 56.287 0.074 0.000 0.931 23 K CB -0.043 32.501 32.500 0.074 0.000 0.727 23 K HN 0.215 nan 8.250 nan 0.000 0.458 24 E N 0.583 120.804 120.200 0.035 0.000 1.999 24 E HA -0.166 4.184 4.350 0.000 0.000 0.194 24 E C 2.012 178.623 176.600 0.018 0.000 0.995 24 E CA 1.009 57.424 56.400 0.025 0.000 0.825 24 E CB 0.079 29.786 29.700 0.012 0.000 0.777 24 E HN 0.066 nan 8.360 nan 0.000 0.459 25 I N 1.449 122.024 120.570 0.008 0.000 2.143 25 I HA -0.345 3.825 4.170 0.000 0.000 0.245 25 I C 2.564 178.678 176.117 -0.005 0.000 1.068 25 I CA 1.499 62.799 61.300 -0.001 0.000 1.326 25 I CB -1.439 36.559 38.000 -0.003 0.000 1.028 25 I HN 0.319 nan 8.210 nan 0.000 0.412 26 I N 0.614 121.183 120.570 -0.001 0.000 2.118 26 I HA -0.343 3.827 4.170 0.000 0.000 0.241 26 I C 2.855 178.944 176.117 -0.047 0.000 1.070 26 I CA 1.519 62.802 61.300 -0.028 0.000 1.327 26 I CB -0.548 37.448 38.000 -0.005 0.000 1.034 26 I HN 0.338 nan 8.210 nan 0.000 0.405 27 Q N 0.557 120.360 119.800 0.005 0.000 2.135 27 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 27 Q C 2.338 178.335 176.000 -0.006 0.000 0.981 27 Q CA 1.698 57.513 55.803 0.019 0.000 0.856 27 Q CB -0.472 28.302 28.738 0.060 0.000 0.902 27 Q HN 0.507 nan 8.270 nan 0.000 0.425 28 R N 0.523 121.017 120.500 -0.009 0.000 2.092 28 R HA -0.067 4.273 4.340 0.000 0.000 0.231 28 R C 2.325 178.604 176.300 -0.035 0.000 1.119 28 R CA 1.260 57.346 56.100 -0.022 0.000 0.970 28 R CB -0.523 29.763 30.300 -0.023 0.000 0.864 28 R HN 0.306 nan 8.270 nan 0.000 0.440 29 A N 1.077 123.883 122.820 -0.024 0.000 1.835 29 A HA -0.171 4.149 4.320 0.000 0.000 0.215 29 A C 2.108 179.722 177.584 0.049 0.000 1.199 29 A CA 1.473 53.518 52.037 0.013 0.000 0.615 29 A CB -0.867 18.155 19.000 0.037 0.000 0.838 29 A HN 0.213 nan 8.150 nan 0.000 0.444 30 L N -0.855 120.364 121.223 -0.008 0.000 2.021 30 L HA -0.302 4.038 4.340 0.000 0.000 0.215 30 L C 2.659 179.536 176.870 0.013 0.000 1.074 30 L CA 2.231 57.059 54.840 -0.019 0.000 0.760 30 L CB -0.782 41.217 42.059 -0.100 0.000 0.889 30 L HN 0.555 nan 8.230 nan 0.000 0.433 31 E N 0.501 120.696 120.200 -0.009 0.000 2.047 31 E HA -0.206 4.144 4.350 0.000 0.000 0.191 31 E C 1.960 178.540 176.600 -0.033 0.000 0.987 31 E CA 1.475 57.867 56.400 -0.013 0.000 0.799 31 E CB 0.008 29.699 29.700 -0.015 0.000 0.752 31 E HN 0.534 nan 8.360 nan 0.000 0.449 32 N N -1.005 117.648 118.700 -0.077 0.000 2.120 32 N HA -0.178 4.562 4.740 0.000 0.000 0.188 32 N C 1.426 176.811 175.510 -0.209 0.000 1.024 32 N CA 1.239 54.184 53.050 -0.175 0.000 0.852 32 N CB -0.092 38.227 38.487 -0.280 0.000 1.003 32 N HN 0.214 nan 8.380 nan 0.000 0.424 33 Y N -0.582 119.684 120.300 -0.056 0.000 2.475 33 Y HA 0.159 4.709 4.550 0.000 0.000 0.289 33 Y C 1.425 177.291 175.900 -0.056 0.000 1.121 33 Y CA 0.429 58.492 58.100 -0.062 0.000 1.257 33 Y CB 0.618 39.028 38.460 -0.085 0.000 1.026 33 Y HN 0.091 nan 8.280 nan 0.000 0.555 34 G N 0.185 109.032 108.800 0.079 0.000 2.455 34 G HA2 -0.009 3.951 3.960 0.000 0.000 0.169 34 G HA3 -0.009 3.951 3.960 0.000 0.000 0.169 34 G C -0.422 174.494 174.900 0.027 0.000 1.074 34 G CA -0.294 44.830 45.100 0.039 0.000 0.796 34 G HN 0.470 nan 8.290 nan 0.000 0.489 35 A N 1.059 123.889 122.820 0.017 0.000 2.736 35 A HA 0.693 5.013 4.320 0.000 0.000 0.335 35 A C 0.865 178.454 177.584 0.008 0.000 1.446 35 A CA -0.323 51.712 52.037 -0.003 0.000 1.028 35 A CB 0.135 19.110 19.000 -0.041 0.000 1.154 35 A HN 0.684 nan 8.150 nan 0.000 0.507 36 R N 3.194 123.706 120.500 0.020 0.000 2.446 36 R HA 0.216 4.556 4.340 0.000 0.000 0.325 36 R C -0.468 175.851 176.300 0.031 0.000 0.997 36 R CA 0.090 56.206 56.100 0.027 0.000 1.010 36 R CB 0.006 30.324 30.300 0.029 0.000 0.946 36 R HN 0.405 nan 8.270 nan 0.000 0.422 37 V N 4.502 124.441 119.914 0.041 0.000 3.319 37 V HA 0.047 4.167 4.120 0.000 0.000 0.303 37 V C 1.065 177.184 176.094 0.042 0.000 1.094 37 V CA 0.147 62.479 62.300 0.054 0.000 1.106 37 V CB 1.337 33.225 31.823 0.108 0.000 1.099 37 V HN 0.886 nan 8.190 nan 0.000 0.476 38 E N 0.360 120.578 120.200 0.030 0.000 3.788 38 E HA 0.308 4.658 4.350 0.000 0.000 0.252 38 E C -0.001 176.636 176.600 0.061 0.000 1.028 38 E CA -0.843 55.584 56.400 0.044 0.000 0.965 38 E CB 0.377 30.106 29.700 0.049 0.000 2.914 38 E HN 0.497 nan 8.360 nan 0.000 0.544 39 K N 0.833 121.298 120.400 0.108 0.000 2.343 39 K HA 0.277 4.597 4.320 0.000 0.000 0.250 39 K C -0.430 176.236 176.600 0.110 0.000 1.087 39 K CA 0.178 56.588 56.287 0.206 0.000 0.853 39 K CB 0.570 33.386 32.500 0.526 0.000 1.133 39 K HN 0.116 nan 8.250 nan 0.000 0.509 40 V N 1.448 121.480 119.914 0.196 0.000 4.873 40 V HA 0.007 4.127 4.120 0.000 0.000 0.243 40 V C -2.035 174.089 176.094 0.049 0.000 0.997 40 V CA -0.337 61.947 62.300 -0.027 0.000 1.360 40 V CB 0.564 32.266 31.823 -0.202 0.000 0.573 40 V HN 0.725 nan 8.190 nan 0.000 0.461 41 E N 3.915 124.246 120.200 0.219 0.000 2.136 41 E HA 0.251 4.601 4.350 0.000 0.000 0.246 41 E C -0.001 176.619 176.600 0.034 0.000 1.017 41 E CA -0.220 56.231 56.400 0.084 0.000 0.883 41 E CB 1.219 30.921 29.700 0.002 0.000 1.199 41 E HN 0.742 nan 8.360 nan 0.000 0.447 42 E N 3.268 123.463 120.200 -0.008 0.000 1.939 42 E HA -0.059 4.291 4.350 0.000 0.000 0.259 42 E C 0.161 176.727 176.600 -0.057 0.000 1.259 42 E CA -0.146 56.247 56.400 -0.012 0.000 0.971 42 E CB 0.205 29.915 29.700 0.018 0.000 1.055 42 E HN 0.424 nan 8.360 nan 0.000 0.420 43 L N 4.212 125.390 121.223 -0.075 0.000 2.610 43 L HA 0.169 4.509 4.340 0.000 0.000 0.232 43 L C 1.424 178.171 176.870 -0.205 0.000 1.149 43 L CA 1.151 55.916 54.840 -0.126 0.000 0.872 43 L CB -0.650 41.318 42.059 -0.151 0.000 0.992 43 L HN 0.893 nan 8.230 nan 0.000 0.447 44 G N -0.105 108.470 108.800 -0.376 0.000 2.596 44 G HA2 -0.387 3.573 3.960 0.000 0.000 0.304 44 G HA3 -0.387 3.573 3.960 0.000 0.000 0.304 44 G C 0.108 174.520 174.900 -0.813 0.000 1.189 44 G CA 0.414 44.944 45.100 -0.950 0.000 0.986 44 G HN 0.271 nan 8.290 nan 0.000 0.548 45 L N 0.895 121.898 121.223 -0.366 0.000 2.468 45 L HA 0.832 5.172 4.340 0.000 0.000 0.254 45 L C 0.837 177.733 176.870 0.043 0.000 1.171 45 L CA -0.248 54.583 54.840 -0.015 0.000 0.809 45 L CB 0.812 42.929 42.059 0.096 0.000 1.155 45 L HN 0.832 nan 8.230 nan 0.000 0.473 46 R N 1.247 121.834 120.500 0.146 0.000 2.712 46 R HA 0.376 4.716 4.340 0.000 0.000 0.272 46 R C -1.445 174.908 176.300 0.089 0.000 1.032 46 R CA -0.950 55.181 56.100 0.052 0.000 0.874 46 R CB 1.810 32.029 30.300 -0.136 0.000 1.256 46 R HN 0.659 nan 8.270 nan 0.000 0.468 47 R N 1.400 121.910 120.500 0.017 0.000 2.349 47 R HA 0.450 4.790 4.340 0.000 0.000 0.299 47 R C -0.197 176.100 176.300 -0.005 0.000 1.027 47 R CA -0.482 55.627 56.100 0.014 0.000 0.958 47 R CB 0.765 31.062 30.300 -0.005 0.000 1.047 47 R HN 0.301 nan 8.270 nan 0.000 0.468 48 L N 1.885 123.096 121.223 -0.020 0.000 2.325 48 L HA 0.302 4.642 4.340 0.000 0.000 0.279 48 L C 1.379 178.171 176.870 -0.129 0.000 1.054 48 L CA -0.330 54.443 54.840 -0.113 0.000 0.804 48 L CB 1.586 43.532 42.059 -0.188 0.000 1.200 48 L HN 0.804 nan 8.230 nan 0.000 0.436 49 A N 3.138 125.857 122.820 -0.167 0.000 1.940 49 A HA -0.120 4.200 4.320 0.000 0.000 0.219 49 A C 0.406 178.024 177.584 0.057 0.000 1.176 49 A CA 1.407 53.430 52.037 -0.023 0.000 0.631 49 A CB -0.437 18.610 19.000 0.078 0.000 0.814 49 A HN 0.696 nan 8.150 nan 0.000 0.446 50 Y N -2.949 117.376 120.300 0.043 0.000 2.457 50 Y HA 0.647 5.197 4.550 0.000 0.000 0.343 50 Y C -3.097 172.827 175.900 0.040 0.000 0.994 50 Y CA -3.892 54.229 58.100 0.036 0.000 1.031 50 Y CB 0.622 39.101 38.460 0.032 0.000 1.246 50 Y HN -0.118 nan 8.280 nan 0.000 0.449 51 P HA 0.010 nan 4.420 nan 0.000 0.260 51 P C -0.329 177.049 177.300 0.130 0.000 1.207 51 P CA 0.277 63.430 63.100 0.088 0.000 0.780 51 P CB 0.593 32.342 31.700 0.082 0.000 0.789 52 I N 3.389 123.994 120.570 0.059 0.000 2.329 52 I HA 0.141 4.311 4.170 0.000 0.000 0.295 52 I C 1.215 177.362 176.117 0.050 0.000 1.109 52 I CA -0.323 61.024 61.300 0.078 0.000 1.297 52 I CB -0.796 37.218 38.000 0.023 0.000 1.433 52 I HN 0.601 nan 8.210 nan 0.000 0.509 53 A N 6.386 129.242 122.820 0.060 0.000 2.876 53 A HA -0.232 4.088 4.320 0.000 0.000 0.287 53 A C 1.291 178.895 177.584 0.033 0.000 1.455 53 A CA 1.087 53.147 52.037 0.038 0.000 0.744 53 A CB -1.442 17.572 19.000 0.023 0.000 1.041 53 A HN 0.736 nan 8.150 nan 0.000 0.500 54 K N -1.592 118.834 120.400 0.042 0.000 4.018 54 K HA -0.204 4.116 4.320 0.000 0.000 0.416 54 K C -0.081 176.538 176.600 0.032 0.000 0.464 54 K CA 1.770 58.079 56.287 0.036 0.000 1.816 54 K CB -1.917 30.598 32.500 0.026 0.000 0.928 54 K HN 0.901 nan 8.250 nan 0.000 0.497 55 D N 3.658 124.073 120.400 0.025 0.000 2.349 55 D HA 0.047 4.687 4.640 0.000 0.000 0.266 55 D C -1.446 174.865 176.300 0.017 0.000 1.293 55 D CA -0.868 53.144 54.000 0.020 0.000 0.926 55 D CB 0.795 41.604 40.800 0.015 0.000 1.090 55 D HN 0.138 nan 8.370 nan 0.000 0.502 56 P HA -0.069 nan 4.420 nan 0.000 0.242 56 P C -0.109 177.202 177.300 0.018 0.000 1.197 56 P CA 0.674 63.782 63.100 0.013 0.000 0.765 56 P CB 0.598 32.310 31.700 0.019 0.000 0.936 57 Q N -0.923 118.896 119.800 0.032 0.000 2.633 57 Q HA 0.765 5.105 4.340 0.000 0.000 0.292 57 Q C -0.237 175.798 176.000 0.060 0.000 1.089 57 Q CA -1.036 54.806 55.803 0.065 0.000 0.811 57 Q CB 2.254 31.036 28.738 0.074 0.000 1.472 57 Q HN -0.039 nan 8.270 nan 0.000 0.464 58 G N -0.030 108.832 108.800 0.103 0.000 2.633 58 G HA2 0.284 4.244 3.960 0.000 0.000 0.299 58 G HA3 0.284 4.244 3.960 0.000 0.000 0.299 58 G C -2.410 172.478 174.900 -0.021 0.000 1.501 58 G CA -0.598 44.485 45.100 -0.027 0.000 0.887 58 G HN 0.383 nan 8.290 nan 0.000 0.561 59 Y N 1.711 121.901 120.300 -0.182 0.000 2.477 59 Y HA 0.617 5.167 4.550 0.000 0.000 0.349 59 Y C -0.195 175.627 175.900 -0.129 0.000 0.977 59 Y CA -0.517 57.553 58.100 -0.048 0.000 1.214 59 Y CB 0.314 38.767 38.460 -0.011 0.000 1.124 59 Y HN 0.362 nan 8.280 nan 0.000 0.521 60 F N 4.916 124.812 119.950 -0.091 0.000 2.377 60 F HA 0.553 5.080 4.527 0.000 0.000 0.328 60 F C -0.709 175.110 175.800 0.032 0.000 1.094 60 F CA -0.602 57.398 58.000 -0.001 0.000 1.093 60 F CB 0.746 39.730 39.000 -0.027 0.000 1.214 60 F HN 0.169 nan 8.300 nan 0.000 0.518 61 L N 1.111 122.525 121.223 0.318 0.000 2.415 61 L HA 0.527 4.867 4.340 0.000 0.000 0.256 61 L C -1.652 175.451 176.870 0.389 0.000 1.010 61 L CA -0.828 54.178 54.840 0.277 0.000 0.826 61 L CB 2.066 44.333 42.059 0.347 0.000 1.405 61 L HN 0.736 nan 8.230 nan 0.000 0.410 62 W N 1.852 123.153 121.300 0.001 0.000 3.259 62 W HA 0.677 5.337 4.660 0.000 0.000 0.331 62 W C -2.094 174.402 176.519 -0.038 0.000 1.144 62 W CA -0.628 56.781 57.345 0.106 0.000 1.227 62 W CB 1.276 30.766 29.460 0.050 0.000 1.371 62 W HN 0.371 nan 8.180 nan 0.000 0.491 63 Y N 3.924 123.694 120.300 -0.884 0.000 2.442 63 Y HA 0.233 4.783 4.550 0.000 0.000 0.344 63 Y C 0.497 175.598 175.900 -1.331 0.000 0.976 63 Y CA -1.224 56.355 58.100 -0.869 0.000 1.040 63 Y CB 2.467 40.709 38.460 -0.363 0.000 1.228 63 Y HN 0.461 nan 8.280 nan 0.000 0.451 64 Q N 3.348 122.541 119.800 -1.011 0.000 2.823 64 Q HA 0.224 4.564 4.340 0.000 0.000 0.370 64 Q C -0.459 175.446 176.000 -0.158 0.000 1.110 64 Q CA -0.463 55.028 55.803 -0.520 0.000 0.990 64 Q CB 0.268 28.909 28.738 -0.161 0.000 1.383 64 Q HN 0.657 nan 8.270 nan 0.000 0.430 65 V N -0.718 119.128 119.914 -0.113 0.000 2.843 65 V HA 0.189 4.309 4.120 0.000 0.000 0.305 65 V C -0.389 175.742 176.094 0.062 0.000 1.065 65 V CA -0.200 62.092 62.300 -0.014 0.000 1.116 65 V CB 1.461 33.261 31.823 -0.038 0.000 0.968 65 V HN 0.514 nan 8.190 nan 0.000 0.487 66 E N 6.204 126.445 120.200 0.067 0.000 2.129 66 E HA 0.636 4.986 4.350 0.000 0.000 0.268 66 E C -0.512 176.146 176.600 0.097 0.000 0.900 66 E CA -0.781 55.685 56.400 0.109 0.000 0.755 66 E CB 1.324 31.065 29.700 0.069 0.000 1.117 66 E HN 0.971 nan 8.360 nan 0.000 0.410 67 M N 3.055 122.741 119.600 0.144 0.000 2.704 67 M HA 0.692 5.172 4.480 0.000 0.000 0.284 67 M C -2.781 173.562 176.300 0.071 0.000 1.275 67 M CA -2.238 53.089 55.300 0.045 0.000 0.811 67 M CB 2.578 35.127 32.600 -0.085 0.000 1.741 67 M HN 0.074 nan 8.290 nan 0.000 0.458 68 P HA 0.110 nan 4.420 nan 0.000 0.276 68 P C -0.186 177.103 177.300 -0.019 0.000 1.235 68 P CA 0.058 63.172 63.100 0.022 0.000 0.772 68 P CB 0.681 32.390 31.700 0.014 0.000 0.871 69 E N 4.582 124.812 120.200 0.049 0.000 2.012 69 E HA -0.256 4.094 4.350 0.000 0.000 0.197 69 E C 0.959 177.538 176.600 -0.036 0.000 1.007 69 E CA 1.887 58.322 56.400 0.057 0.000 0.816 69 E CB -1.573 28.192 29.700 0.108 0.000 0.762 69 E HN 0.544 nan 8.360 nan 0.000 0.451 70 D N 0.955 121.344 120.400 -0.018 0.000 2.315 70 D HA -0.205 4.435 4.640 0.000 0.000 0.211 70 D C 1.621 177.878 176.300 -0.072 0.000 0.977 70 D CA 0.814 54.794 54.000 -0.032 0.000 0.894 70 D CB -0.406 40.388 40.800 -0.009 0.000 0.910 70 D HN 0.270 nan 8.370 nan 0.000 0.490 71 R N 0.098 120.532 120.500 -0.109 0.000 2.362 71 R HA 0.138 4.478 4.340 0.000 0.000 0.227 71 R C 2.187 178.267 176.300 -0.367 0.000 0.905 71 R CA -0.081 55.911 56.100 -0.180 0.000 1.067 71 R CB 0.441 30.699 30.300 -0.070 0.000 1.078 71 R HN 0.064 nan 8.270 nan 0.000 0.516 72 V N 1.740 121.456 119.914 -0.331 0.000 2.261 72 V HA -0.267 3.853 4.120 0.000 0.000 0.246 72 V C 1.615 177.498 176.094 -0.352 0.000 1.047 72 V CA 1.951 63.995 62.300 -0.428 0.000 1.015 72 V CB -0.222 31.277 31.823 -0.539 0.000 0.642 72 V HN 0.306 nan 8.190 nan 0.000 0.446 73 N N 0.486 119.042 118.700 -0.240 0.000 2.149 73 N HA -0.167 4.573 4.740 0.000 0.000 0.188 73 N C 1.546 176.928 175.510 -0.212 0.000 1.019 73 N CA 1.930 54.872 53.050 -0.179 0.000 0.857 73 N CB -0.560 37.862 38.487 -0.108 0.000 0.997 73 N HN 0.650 nan 8.380 nan 0.000 0.426 74 D N 1.330 121.566 120.400 -0.274 0.000 2.087 74 D HA -0.178 4.462 4.640 0.000 0.000 0.192 74 D C 2.131 178.185 176.300 -0.410 0.000 0.993 74 D CA 0.584 54.409 54.000 -0.291 0.000 0.828 74 D CB -0.385 40.235 40.800 -0.300 0.000 0.968 74 D HN 0.190 nan 8.370 nan 0.000 0.448 75 L N 1.120 121.864 121.223 -0.798 0.000 1.991 75 L HA -0.325 4.015 4.340 0.000 0.000 0.221 75 L C 2.612 179.325 176.870 -0.261 0.000 1.079 75 L CA 1.971 56.429 54.840 -0.636 0.000 0.778 75 L CB -0.382 41.317 42.059 -0.600 0.000 0.893 75 L HN -0.011 nan 8.230 nan 0.000 0.437 76 A N -0.147 122.529 122.820 -0.241 0.000 1.896 76 A HA -0.363 3.957 4.320 0.000 0.000 0.220 76 A C 2.358 179.888 177.584 -0.091 0.000 1.206 76 A CA 2.514 54.466 52.037 -0.141 0.000 0.647 76 A CB -0.863 18.064 19.000 -0.121 0.000 0.828 76 A HN 0.598 nan 8.150 nan 0.000 0.455 77 R N -0.668 119.779 120.500 -0.088 0.000 2.073 77 R HA -0.194 4.146 4.340 0.000 0.000 0.234 77 R C 2.168 178.456 176.300 -0.019 0.000 1.134 77 R CA 1.852 57.926 56.100 -0.044 0.000 0.952 77 R CB -0.329 29.951 30.300 -0.035 0.000 0.850 77 R HN 0.572 nan 8.270 nan 0.000 0.433 78 E N 0.599 120.798 120.200 -0.000 0.000 2.065 78 E HA -0.231 4.119 4.350 0.000 0.000 0.201 78 E C 1.950 178.557 176.600 0.013 0.000 1.016 78 E CA 2.095 58.522 56.400 0.044 0.000 0.818 78 E CB -0.298 29.490 29.700 0.147 0.000 0.749 78 E HN 0.374 nan 8.360 nan 0.000 0.453 79 L N -0.178 121.038 121.223 -0.012 0.000 1.990 79 L HA -0.239 4.101 4.340 0.000 0.000 0.213 79 L C 2.562 179.423 176.870 -0.015 0.000 1.072 79 L CA 1.920 56.746 54.840 -0.023 0.000 0.755 79 L CB -0.612 41.418 42.059 -0.048 0.000 0.889 79 L HN 0.128 nan 8.230 nan 0.000 0.432 80 R N -0.045 120.446 120.500 -0.016 0.000 2.293 80 R HA -0.060 4.280 4.340 0.000 0.000 0.219 80 R C 2.013 178.309 176.300 -0.006 0.000 1.091 80 R CA 0.662 56.756 56.100 -0.011 0.000 1.004 80 R CB -0.458 29.836 30.300 -0.011 0.000 0.865 80 R HN 0.398 nan 8.270 nan 0.000 0.469 81 I N 1.402 121.970 120.570 -0.004 0.000 2.043 81 I HA -0.283 3.887 4.170 0.000 0.000 0.223 81 I C 0.583 176.698 176.117 -0.003 0.000 1.026 81 I CA 0.905 62.204 61.300 -0.002 0.000 1.326 81 I CB -0.484 37.516 38.000 0.001 0.000 1.060 81 I HN 0.066 nan 8.210 nan 0.000 0.386 82 R N 2.661 123.159 120.500 -0.004 0.000 2.870 82 R HA -0.176 4.164 4.340 0.000 0.000 0.283 82 R C 0.476 176.772 176.300 -0.006 0.000 0.805 82 R CA 0.482 56.579 56.100 -0.005 0.000 1.110 82 R CB -0.979 29.317 30.300 -0.006 0.000 0.900 82 R HN 0.431 nan 8.270 nan 0.000 0.406 83 D N 2.224 122.620 120.400 -0.006 0.000 2.133 83 D HA -0.186 4.454 4.640 0.000 0.000 0.192 83 D C 1.071 177.366 176.300 -0.009 0.000 1.001 83 D CA 1.462 55.458 54.000 -0.006 0.000 0.844 83 D CB -0.024 40.773 40.800 -0.006 0.000 0.944 83 D HN 0.534 nan 8.370 nan 0.000 0.447 84 N N 0.210 118.903 118.700 -0.011 0.000 2.609 84 N HA -0.057 4.683 4.740 0.000 0.000 0.190 84 N C -0.214 175.287 175.510 -0.016 0.000 1.157 84 N CA 0.178 53.219 53.050 -0.016 0.000 0.918 84 N CB 0.527 39.002 38.487 -0.020 0.000 0.978 84 N HN 0.102 nan 8.380 nan 0.000 0.448 85 V N 1.832 121.739 119.914 -0.012 0.000 2.368 85 V HA 0.165 4.285 4.120 0.000 0.000 0.266 85 V C 1.227 177.312 176.094 -0.015 0.000 1.045 85 V CA -0.135 62.158 62.300 -0.012 0.000 0.899 85 V CB 1.109 32.927 31.823 -0.008 0.000 1.006 85 V HN 0.083 nan 8.190 nan 0.000 0.470 86 R N 3.362 123.846 120.500 -0.027 0.000 2.282 86 R HA 0.340 4.680 4.340 0.000 0.000 0.195 86 R C 0.190 176.481 176.300 -0.016 0.000 0.909 86 R CA 0.008 56.094 56.100 -0.023 0.000 1.039 86 R CB 0.579 30.858 30.300 -0.035 0.000 1.015 86 R HN 0.427 nan 8.270 nan 0.000 0.513 87 R N 0.326 120.812 120.500 -0.023 0.000 2.561 87 R HA 0.334 4.674 4.340 0.000 0.000 0.266 87 R C -1.698 174.610 176.300 0.012 0.000 1.091 87 R CA -0.574 55.528 56.100 0.003 0.000 0.927 87 R CB 2.486 32.791 30.300 0.008 0.000 1.240 87 R HN -0.178 nan 8.270 nan 0.000 0.449 88 V N 3.893 123.821 119.914 0.023 0.000 2.462 88 V HA 0.408 4.528 4.120 0.000 0.000 0.288 88 V C -0.081 176.035 176.094 0.036 0.000 1.020 88 V CA -0.469 61.844 62.300 0.023 0.000 0.857 88 V CB 1.762 33.581 31.823 -0.007 0.000 1.013 88 V HN 0.694 nan 8.190 nan 0.000 0.431 89 M N 6.190 125.830 119.600 0.068 0.000 2.561 89 M HA 0.439 4.919 4.480 0.000 0.000 0.266 89 M C -1.008 175.340 176.300 0.081 0.000 1.080 89 M CA -0.396 54.951 55.300 0.079 0.000 0.993 89 M CB 0.774 33.441 32.600 0.112 0.000 1.303 89 M HN 0.412 nan 8.290 nan 0.000 0.462 90 V N 3.843 123.781 119.914 0.040 0.000 2.485 90 V HA 0.131 4.251 4.120 0.000 0.000 0.287 90 V C 0.176 176.331 176.094 0.101 0.000 1.022 90 V CA -0.004 62.322 62.300 0.044 0.000 1.067 90 V CB 0.471 32.274 31.823 -0.033 0.000 0.967 90 V HN 0.524 nan 8.190 nan 0.000 0.479 91 V N 4.712 124.714 119.914 0.148 0.000 3.046 91 V HA 0.492 4.612 4.120 0.000 0.000 0.316 91 V C -0.011 176.187 176.094 0.174 0.000 1.104 91 V CA -1.242 61.147 62.300 0.149 0.000 1.006 91 V CB 2.210 34.110 31.823 0.129 0.000 1.058 91 V HN 0.827 nan 8.190 nan 0.000 0.440 92 K N 0.784 121.231 120.400 0.080 0.000 2.143 92 K HA 0.510 4.830 4.320 0.000 0.000 0.272 92 K C -0.260 176.303 176.600 -0.062 0.000 1.001 92 K CA -0.187 56.040 56.287 -0.101 0.000 0.915 92 K CB 1.164 33.574 32.500 -0.151 0.000 1.047 92 K HN 0.770 nan 8.250 nan 0.000 0.458 93 S N 2.329 117.962 115.700 -0.111 0.000 2.610 93 S HA 0.284 4.754 4.470 0.000 0.000 0.273 93 S C -0.967 173.621 174.600 -0.020 0.000 1.274 93 S CA -0.720 57.472 58.200 -0.012 0.000 1.023 93 S CB 1.309 64.520 63.200 0.019 0.000 0.962 93 S HN 0.558 nan 8.310 nan 0.000 0.523 94 Q N 0.566 120.379 119.800 0.022 0.000 2.456 94 Q HA 0.340 4.680 4.340 0.000 0.000 0.284 94 Q C -1.406 174.622 176.000 0.046 0.000 1.061 94 Q CA -0.790 55.025 55.803 0.019 0.000 0.799 94 Q CB 1.760 30.504 28.738 0.009 0.000 1.445 94 Q HN 0.549 nan 8.270 nan 0.000 0.411 95 E N 2.521 122.751 120.200 0.051 0.000 2.220 95 E HA 0.142 4.492 4.350 0.000 0.000 0.272 95 E C -2.045 174.617 176.600 0.103 0.000 1.099 95 E CA -1.392 55.049 56.400 0.068 0.000 0.907 95 E CB -0.052 29.686 29.700 0.063 0.000 1.022 95 E HN 0.285 nan 8.360 nan 0.000 0.428 96 P HA -0.157 nan 4.420 nan 0.000 0.270 96 P C -1.086 176.317 177.300 0.173 0.000 1.181 96 P CA 0.742 63.905 63.100 0.105 0.000 0.767 96 P CB 0.249 31.978 31.700 0.049 0.000 0.799 97 F N 2.880 122.826 119.950 -0.006 0.000 2.579 97 F HA 0.406 4.933 4.527 0.000 0.000 0.325 97 F C -1.055 174.740 175.800 -0.009 0.000 1.162 97 F CA -0.916 57.080 58.000 -0.006 0.000 0.946 97 F CB 0.864 39.862 39.000 -0.004 0.000 1.211 97 F HN 0.024 nan 8.300 nan 0.000 0.447 98 L N 3.480 124.556 121.223 -0.245 0.000 2.303 98 L HA 1.034 5.374 4.340 0.000 0.000 0.266 98 L C -0.588 176.184 176.870 -0.163 0.000 1.011 98 L CA -1.571 53.190 54.840 -0.131 0.000 0.818 98 L CB 0.595 42.595 42.059 -0.099 0.000 1.326 98 L HN 0.519 nan 8.230 nan 0.000 0.435 99 A N 0.089 122.866 122.820 -0.072 0.000 2.294 99 A HA 0.654 4.974 4.320 0.000 0.000 0.330 99 A C 0.147 177.696 177.584 -0.058 0.000 1.133 99 A CA -0.358 51.645 52.037 -0.056 0.000 0.836 99 A CB -0.182 18.809 19.000 -0.014 0.000 1.190 99 A HN 0.988 nan 8.150 nan 0.000 0.492 100 N N -1.089 117.581 118.700 -0.051 0.000 2.725 100 N HA -0.141 4.599 4.740 0.000 0.000 0.251 100 N C 0.250 175.725 175.510 -0.058 0.000 1.031 100 N CA 0.318 53.341 53.050 -0.045 0.000 0.720 100 N CB -1.160 37.307 38.487 -0.033 0.000 0.930 100 N HN 1.134 nan 8.380 nan 0.000 0.543 101 A N 0.000 122.772 122.820 -0.080 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 101 A CB 0.000 18.924 19.000 -0.127 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486