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 2o66_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSDYIPDSKF YKVEAIVRPW RIQQVSSALL KIGIRGVTVS DVRGFGXXXX DATA SEQUENCE XXXXXXXXXX XEDKFVAKVK MEIVVKKDQV ESVINTIIEG ARTGEIGDGK DATA SEQUENCE IFVLPVSDVI RVRTGERGEK AE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.513 174.600 -0.145 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.061 0.000 1.107 3 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 4 S N 1.548 117.076 115.700 -0.287 0.000 2.501 4 S HA 0.140 4.614 4.470 0.007 0.000 0.220 4 S C 0.410 174.371 174.600 -1.064 0.000 0.997 4 S CA 0.548 58.357 58.200 -0.650 0.000 0.919 4 S CB -0.223 62.764 63.200 -0.355 0.000 0.778 4 S HN 0.658 nan 8.310 nan 0.000 0.523 5 D N 2.025 122.102 120.400 -0.539 0.000 2.551 5 D HA 0.184 4.828 4.640 0.007 0.000 0.223 5 D C -0.908 175.239 176.300 -0.255 0.000 1.144 5 D CA -0.490 53.291 54.000 -0.366 0.000 1.025 5 D CB -0.629 40.071 40.800 -0.167 0.000 1.085 5 D HN 0.280 nan 8.370 nan 0.000 0.506 6 Y N 2.095 122.372 120.300 -0.039 0.000 2.480 6 Y HA 0.147 4.701 4.550 0.007 0.000 0.338 6 Y C 0.892 176.836 175.900 0.074 0.000 1.220 6 Y CA -0.439 57.642 58.100 -0.031 0.000 1.430 6 Y CB 0.415 38.749 38.460 -0.210 0.000 1.311 6 Y HN 0.174 nan 8.280 nan 0.000 0.575 7 I N 4.308 125.016 120.570 0.230 0.000 2.406 7 I HA 0.318 4.492 4.170 0.007 0.000 0.290 7 I C -2.108 174.118 176.117 0.182 0.000 0.999 7 I CA -2.398 59.005 61.300 0.171 0.000 1.124 7 I CB 1.034 39.094 38.000 0.102 0.000 1.289 7 I HN 0.483 nan 8.210 nan 0.000 0.441 8 P HA 0.165 nan 4.420 nan 0.000 0.271 8 P C -0.572 176.864 177.300 0.227 0.000 1.218 8 P CA -0.233 62.957 63.100 0.149 0.000 0.780 8 P CB 0.568 32.322 31.700 0.090 0.000 0.901 9 D N 0.564 121.060 120.400 0.160 0.000 2.351 9 D HA 0.372 5.016 4.640 0.007 0.000 0.251 9 D C -0.604 175.740 176.300 0.074 0.000 1.137 9 D CA 0.384 54.489 54.000 0.176 0.000 0.879 9 D CB 0.408 41.264 40.800 0.093 0.000 1.181 9 D HN 0.187 nan 8.370 nan 0.000 0.448 10 S N 2.515 118.237 115.700 0.037 0.000 2.550 10 S HA 0.228 4.702 4.470 0.007 0.000 0.270 10 S C 0.491 174.982 174.600 -0.183 0.000 1.145 10 S CA -0.807 57.273 58.200 -0.199 0.000 0.852 10 S CB 1.484 64.369 63.200 -0.526 0.000 1.119 10 S HN 0.487 nan 8.310 nan 0.000 0.465 11 K N 1.038 121.295 120.400 -0.239 0.000 2.097 11 K HA 0.094 4.418 4.320 0.007 0.000 0.205 11 K C -0.510 175.717 176.600 -0.623 0.000 1.050 11 K CA 1.318 57.342 56.287 -0.438 0.000 0.938 11 K CB 0.024 32.160 32.500 -0.607 0.000 0.718 11 K HN 0.538 nan 8.250 nan 0.000 0.442 12 F N -1.287 118.587 119.950 -0.127 0.000 2.579 12 F HA 0.406 4.936 4.527 0.006 0.000 0.324 12 F C -0.794 174.821 175.800 -0.308 0.000 1.058 12 F CA -1.015 56.941 58.000 -0.074 0.000 0.944 12 F CB 1.289 40.259 39.000 -0.051 0.000 1.245 12 F HN -0.216 nan 8.300 nan 0.000 0.477 13 Y N 0.138 120.573 120.300 0.224 0.000 2.504 13 Y HA 0.346 4.900 4.550 0.007 0.000 0.344 13 Y C -0.441 175.503 175.900 0.074 0.000 1.023 13 Y CA -1.341 56.820 58.100 0.101 0.000 1.020 13 Y CB 2.160 40.628 38.460 0.013 0.000 1.282 13 Y HN 0.392 nan 8.280 nan 0.000 0.454 14 K N 2.590 123.097 120.400 0.178 0.000 2.258 14 K HA 0.590 4.914 4.320 0.007 0.000 0.284 14 K C -1.456 175.209 176.600 0.108 0.000 1.051 14 K CA -0.351 56.003 56.287 0.112 0.000 0.923 14 K CB 0.703 33.246 32.500 0.072 0.000 1.046 14 K HN 0.534 nan 8.250 nan 0.000 0.474 15 V N 4.545 124.501 119.914 0.071 0.000 2.350 15 V HA 0.218 4.342 4.120 0.007 0.000 0.276 15 V C -0.326 175.788 176.094 0.033 0.000 1.028 15 V CA -0.577 61.744 62.300 0.034 0.000 0.860 15 V CB 1.080 32.904 31.823 0.002 0.000 0.990 15 V HN 0.833 nan 8.190 nan 0.000 0.453 16 E N 3.579 123.809 120.200 0.050 0.000 2.145 16 E HA 0.687 5.041 4.350 0.007 0.000 0.262 16 E C -0.609 175.985 176.600 -0.009 0.000 0.883 16 E CA -0.533 55.907 56.400 0.068 0.000 0.748 16 E CB 1.449 31.254 29.700 0.176 0.000 1.140 16 E HN 0.831 nan 8.360 nan 0.000 0.417 17 A N 5.867 128.660 122.820 -0.044 0.000 2.287 17 A HA 0.482 4.806 4.320 0.007 0.000 0.317 17 A C -0.692 176.840 177.584 -0.087 0.000 1.220 17 A CA -0.716 51.253 52.037 -0.115 0.000 0.835 17 A CB 0.555 19.493 19.000 -0.104 0.000 1.180 17 A HN 0.565 nan 8.150 nan 0.000 0.500 18 I N 4.782 125.277 120.570 -0.125 0.000 2.306 18 I HA 0.415 4.589 4.170 0.007 0.000 0.288 18 I C 0.196 176.262 176.117 -0.085 0.000 1.036 18 I CA -0.232 61.032 61.300 -0.061 0.000 1.221 18 I CB 0.179 38.176 38.000 -0.006 0.000 1.385 18 I HN 0.503 nan 8.210 nan 0.000 0.472 19 V N 4.253 124.121 119.914 -0.076 0.000 3.156 19 V HA 0.638 4.762 4.120 0.007 0.000 0.310 19 V C 0.085 176.117 176.094 -0.103 0.000 1.234 19 V CA -1.447 60.788 62.300 -0.109 0.000 1.065 19 V CB 1.862 33.599 31.823 -0.143 0.000 1.088 19 V HN 0.616 nan 8.190 nan 0.000 0.451 20 R N 1.298 121.698 120.500 -0.168 0.000 2.537 20 R HA 0.268 4.612 4.340 0.007 0.000 0.280 20 R C -1.879 174.315 176.300 -0.177 0.000 1.058 20 R CA -0.879 55.118 56.100 -0.172 0.000 1.057 20 R CB 0.395 30.494 30.300 -0.335 0.000 0.973 20 R HN 0.571 nan 8.270 nan 0.000 0.438 21 P HA -0.194 nan 4.420 nan 0.000 0.218 21 P C 0.646 177.987 177.300 0.067 0.000 1.148 21 P CA 1.134 64.258 63.100 0.041 0.000 0.822 21 P CB 0.002 31.769 31.700 0.112 0.000 0.784 22 W N -1.151 120.148 121.300 -0.002 0.000 3.077 22 W HA 0.167 4.824 4.660 -0.005 0.000 0.245 22 W C 0.454 176.970 176.519 -0.005 0.000 1.316 22 W CA 0.053 57.396 57.345 -0.004 0.000 1.537 22 W CB -0.868 28.588 29.460 -0.006 0.000 1.131 22 W HN -0.110 nan 8.180 nan 0.000 0.695 23 R N 0.872 121.109 120.500 -0.439 0.000 2.334 23 R HA 0.167 4.511 4.340 0.007 0.000 0.216 23 R C 1.834 178.020 176.300 -0.190 0.000 0.905 23 R CA -0.128 55.716 56.100 -0.426 0.000 1.064 23 R CB -0.625 29.322 30.300 -0.590 0.000 1.046 23 R HN 0.338 nan 8.270 nan 0.000 0.508 24 I N 1.313 121.818 120.570 -0.107 0.000 2.113 24 I HA -0.361 3.813 4.170 0.007 0.000 0.242 24 I C 2.186 178.280 176.117 -0.039 0.000 1.064 24 I CA 1.583 62.850 61.300 -0.056 0.000 1.320 24 I CB -0.160 37.830 38.000 -0.017 0.000 1.028 24 I HN 0.104 nan 8.210 nan 0.000 0.406 25 Q N 0.256 120.047 119.800 -0.015 0.000 2.119 25 Q HA -0.231 4.113 4.340 0.007 0.000 0.201 25 Q C 2.169 178.161 176.000 -0.013 0.000 0.972 25 Q CA 1.554 57.356 55.803 -0.001 0.000 0.847 25 Q CB -0.357 28.395 28.738 0.023 0.000 0.903 25 Q HN 0.596 nan 8.270 nan 0.000 0.433 26 Q N -0.170 119.612 119.800 -0.031 0.000 2.079 26 Q HA -0.070 4.274 4.340 0.007 0.000 0.200 26 Q C 2.270 178.240 176.000 -0.050 0.000 0.974 26 Q CA 1.139 56.918 55.803 -0.040 0.000 0.840 26 Q CB -0.131 28.568 28.738 -0.064 0.000 0.898 26 Q HN 0.120 nan 8.270 nan 0.000 0.430 27 V N -0.120 119.753 119.914 -0.068 0.000 2.307 27 V HA -0.259 3.865 4.120 0.007 0.000 0.245 27 V C 2.247 178.318 176.094 -0.039 0.000 1.045 27 V CA 1.879 64.142 62.300 -0.062 0.000 1.024 27 V CB -0.717 31.059 31.823 -0.078 0.000 0.651 27 V HN 0.387 nan 8.190 nan 0.000 0.449 28 S N -0.398 115.283 115.700 -0.031 0.000 2.356 28 S HA -0.209 4.265 4.470 0.007 0.000 0.223 28 S C 2.259 176.852 174.600 -0.013 0.000 1.032 28 S CA 2.124 60.313 58.200 -0.018 0.000 1.005 28 S CB -0.304 62.889 63.200 -0.013 0.000 0.867 28 S HN 0.603 nan 8.310 nan 0.000 0.449 29 S N 1.280 116.973 115.700 -0.012 0.000 2.368 29 S HA -0.007 4.467 4.470 0.007 0.000 0.225 29 S C 2.223 176.818 174.600 -0.009 0.000 1.030 29 S CA 1.121 59.317 58.200 -0.007 0.000 0.999 29 S CB -0.713 62.484 63.200 -0.004 0.000 0.844 29 S HN 0.709 nan 8.310 nan 0.000 0.459 30 A N 1.303 124.114 122.820 -0.015 0.000 1.902 30 A HA -0.019 4.305 4.320 0.007 0.000 0.217 30 A C 2.119 179.696 177.584 -0.012 0.000 1.181 30 A CA 1.185 53.213 52.037 -0.016 0.000 0.623 30 A CB -0.722 18.263 19.000 -0.025 0.000 0.818 30 A HN 0.454 nan 8.150 nan 0.000 0.443 31 L N -0.716 120.500 121.223 -0.013 0.000 2.093 31 L HA -0.134 4.210 4.340 0.007 0.000 0.208 31 L C 2.512 179.381 176.870 -0.002 0.000 1.085 31 L CA 0.556 55.391 54.840 -0.008 0.000 0.755 31 L CB -0.403 41.651 42.059 -0.009 0.000 0.904 31 L HN 0.347 nan 8.230 nan 0.000 0.435 32 L N 0.444 121.666 121.223 -0.002 0.000 2.079 32 L HA -0.230 4.114 4.340 0.007 0.000 0.210 32 L C 2.385 179.257 176.870 0.002 0.000 1.081 32 L CA 1.905 56.745 54.840 0.001 0.000 0.752 32 L CB -0.656 41.403 42.059 0.001 0.000 0.896 32 L HN 0.298 nan 8.230 nan 0.000 0.433 33 K N -0.156 120.245 120.400 0.000 0.000 2.283 33 K HA -0.105 4.220 4.320 0.007 0.000 0.202 33 K C 1.640 178.241 176.600 0.003 0.000 1.048 33 K CA 1.372 57.659 56.287 0.001 0.000 0.948 33 K CB -0.071 32.429 32.500 -0.001 0.000 0.742 33 K HN 0.529 nan 8.250 nan 0.000 0.458 34 I N -4.006 116.565 120.570 0.003 0.000 3.928 34 I HA 0.328 4.502 4.170 0.007 0.000 0.335 34 I C 0.625 176.748 176.117 0.010 0.000 1.325 34 I CA 0.060 61.364 61.300 0.006 0.000 1.107 34 I CB 0.530 38.533 38.000 0.005 0.000 1.014 34 I HN 0.107 nan 8.210 nan 0.000 0.400 35 G N 2.118 110.923 108.800 0.009 0.000 2.132 35 G HA2 -0.160 3.804 3.960 0.007 0.000 0.228 35 G HA3 -0.160 3.804 3.960 0.007 0.000 0.228 35 G C -0.121 174.788 174.900 0.014 0.000 1.000 35 G CA -0.153 44.955 45.100 0.012 0.000 0.693 35 G HN 0.336 nan 8.290 nan 0.000 0.515 36 I N 0.792 121.370 120.570 0.012 0.000 2.321 36 I HA 0.534 4.708 4.170 0.007 0.000 0.291 36 I C 0.776 176.898 176.117 0.009 0.000 0.998 36 I CA -0.265 61.043 61.300 0.014 0.000 1.227 36 I CB 1.158 39.166 38.000 0.014 0.000 1.368 36 I HN 0.170 nan 8.210 nan 0.000 0.466 37 R N 2.655 123.161 120.500 0.010 0.000 2.912 37 R HA 0.687 5.031 4.340 0.007 0.000 0.262 37 R C 0.443 176.745 176.300 0.004 0.000 1.057 37 R CA -0.537 55.566 56.100 0.005 0.000 0.981 37 R CB 1.652 31.955 30.300 0.005 0.000 1.201 37 R HN 0.782 nan 8.270 nan 0.000 0.484 38 G N -0.036 108.764 108.800 0.000 0.000 2.131 38 G HA2 -0.218 3.746 3.960 0.007 0.000 0.223 38 G HA3 -0.218 3.746 3.960 0.007 0.000 0.223 38 G C -0.154 174.744 174.900 -0.004 0.000 0.990 38 G CA -0.137 44.961 45.100 -0.003 0.000 0.671 38 G HN 0.305 nan 8.290 nan 0.000 0.521 39 V N 1.881 121.794 119.914 -0.002 0.000 2.585 39 V HA 0.503 4.627 4.120 0.007 0.000 0.296 39 V C 1.169 177.261 176.094 -0.004 0.000 1.035 39 V CA 0.868 63.166 62.300 -0.003 0.000 1.084 39 V CB 1.070 32.890 31.823 -0.006 0.000 0.953 39 V HN 0.861 nan 8.190 nan 0.000 0.483 40 T N 2.546 117.098 114.554 -0.003 0.000 2.823 40 T HA 0.751 5.105 4.350 0.007 0.000 0.279 40 T C -0.611 174.089 174.700 0.000 0.000 0.998 40 T CA -0.654 61.445 62.100 -0.002 0.000 0.994 40 T CB 1.612 70.478 68.868 -0.002 0.000 0.960 40 T HN 0.854 nan 8.240 nan 0.000 0.448 41 V N 0.235 120.150 119.914 0.001 0.000 2.769 41 V HA 0.994 5.118 4.120 0.007 0.000 0.312 41 V C -0.436 175.662 176.094 0.006 0.000 1.061 41 V CA -0.706 61.596 62.300 0.003 0.000 0.931 41 V CB 1.548 33.371 31.823 0.000 0.000 1.010 41 V HN 1.399 nan 8.190 nan 0.000 0.433 42 S N 1.298 117.003 115.700 0.009 0.000 2.579 42 S HA 0.599 5.073 4.470 0.007 0.000 0.272 42 S C -1.452 173.157 174.600 0.014 0.000 1.141 42 S CA -0.913 57.294 58.200 0.011 0.000 0.843 42 S CB 1.930 65.136 63.200 0.011 0.000 1.122 42 S HN 0.827 nan 8.310 nan 0.000 0.468 43 D N 1.424 121.833 120.400 0.014 0.000 2.256 43 D HA 0.544 5.188 4.640 0.007 0.000 0.250 43 D C 0.237 176.542 176.300 0.008 0.000 1.093 43 D CA -0.126 53.885 54.000 0.017 0.000 0.882 43 D CB 1.737 42.550 40.800 0.021 0.000 1.185 43 D HN 0.669 nan 8.370 nan 0.000 0.437 44 V N -0.273 119.648 119.914 0.012 0.000 3.102 44 V HA 0.691 4.815 4.120 0.007 0.000 0.312 44 V C -0.641 175.441 176.094 -0.019 0.000 1.135 44 V CA -1.154 61.148 62.300 0.003 0.000 1.022 44 V CB 2.450 34.292 31.823 0.033 0.000 1.056 44 V HN 0.375 nan 8.190 nan 0.000 0.436 45 R N 1.112 121.577 120.500 -0.059 0.000 2.476 45 R HA 0.631 4.975 4.340 0.007 0.000 0.305 45 R C 0.015 176.294 176.300 -0.035 0.000 0.965 45 R CA -0.325 55.675 56.100 -0.167 0.000 0.867 45 R CB 2.152 32.044 30.300 -0.680 0.000 1.176 45 R HN 1.142 nan 8.270 nan 0.000 0.447 46 G N 2.380 111.192 108.800 0.020 0.000 2.530 46 G HA2 0.163 4.127 3.960 0.007 0.000 0.313 46 G HA3 0.163 4.127 3.960 0.007 0.000 0.313 46 G C 0.135 175.053 174.900 0.030 0.000 0.971 46 G CA -0.327 44.813 45.100 0.066 0.000 1.237 46 G HN 0.574 nan 8.290 nan 0.000 0.446 47 F N 1.979 121.997 119.950 0.113 0.000 2.456 47 F HA 0.200 4.733 4.527 0.009 0.000 0.298 47 F C 1.885 177.735 175.800 0.085 0.000 1.104 47 F CA 1.021 59.091 58.000 0.116 0.000 1.435 47 F CB 0.470 39.512 39.000 0.071 0.000 1.078 47 F HN 0.483 nan 8.300 nan 0.000 0.546 65 D N 2.662 123.171 120.400 0.182 0.000 2.545 65 D HA 0.058 4.702 4.640 0.007 0.000 0.227 65 D C -0.401 176.128 176.300 0.382 0.000 1.150 65 D CA 0.387 54.590 54.000 0.338 0.000 1.046 65 D CB 0.287 41.306 40.800 0.365 0.000 1.098 65 D HN 0.093 nan 8.370 nan 0.000 0.502 66 K N 1.945 122.500 120.400 0.259 0.000 2.205 66 K HA 0.386 4.710 4.320 0.007 0.000 0.279 66 K C -0.522 176.103 176.600 0.041 0.000 1.027 66 K CA -0.441 55.896 56.287 0.083 0.000 0.932 66 K CB 0.654 33.168 32.500 0.024 0.000 1.032 66 K HN 0.199 nan 8.250 nan 0.000 0.466 67 F N 0.509 120.299 119.950 -0.267 0.000 2.686 67 F HA 0.475 5.006 4.527 0.007 0.000 0.311 67 F C -1.198 174.453 175.800 -0.249 0.000 1.128 67 F CA -1.431 56.294 58.000 -0.460 0.000 0.946 67 F CB 0.630 38.986 39.000 -1.073 0.000 1.336 67 F HN 0.130 nan 8.300 nan 0.000 0.457 68 V N 0.540 120.451 119.914 -0.005 0.000 2.394 68 V HA 0.886 5.010 4.120 0.007 0.000 0.282 68 V C 0.177 176.378 176.094 0.179 0.000 1.031 68 V CA -0.600 61.698 62.300 -0.004 0.000 0.881 68 V CB 0.428 32.256 31.823 0.008 0.000 0.982 68 V HN 1.338 nan 8.190 nan 0.000 0.451 69 A N 5.167 128.070 122.820 0.139 0.000 2.454 69 A HA 0.655 4.979 4.320 0.007 0.000 0.260 69 A C 0.246 177.900 177.584 0.116 0.000 1.106 69 A CA -0.240 51.922 52.037 0.209 0.000 0.780 69 A CB 0.134 19.240 19.000 0.176 0.000 1.044 69 A HN 0.866 nan 8.150 nan 0.000 0.498 70 K N 0.646 121.103 120.400 0.093 0.000 2.433 70 K HA 0.654 4.978 4.320 0.007 0.000 0.252 70 K C -0.980 175.643 176.600 0.038 0.000 1.015 70 K CA -0.585 55.732 56.287 0.051 0.000 0.860 70 K CB 2.109 34.632 32.500 0.039 0.000 1.359 70 K HN 0.775 nan 8.250 nan 0.000 0.452 71 V N -1.560 118.362 119.914 0.013 0.000 2.604 71 V HA 0.540 4.664 4.120 0.007 0.000 0.305 71 V C -0.392 175.702 176.094 -0.000 0.000 1.043 71 V CA -0.993 61.312 62.300 0.008 0.000 0.888 71 V CB 1.670 33.494 31.823 0.001 0.000 0.995 71 V HN 0.681 nan 8.190 nan 0.000 0.429 72 K N 4.962 125.369 120.400 0.012 0.000 2.248 72 K HA 0.658 4.982 4.320 0.007 0.000 0.281 72 K C -0.636 175.967 176.600 0.006 0.000 1.054 72 K CA -0.476 55.820 56.287 0.016 0.000 0.903 72 K CB 1.016 33.539 32.500 0.038 0.000 1.077 72 K HN 0.885 nan 8.250 nan 0.000 0.474 73 M N 3.681 123.278 119.600 -0.006 0.000 2.205 73 M HA 0.288 4.772 4.480 0.007 0.000 0.344 73 M C -0.836 175.464 176.300 -0.000 0.000 1.085 73 M CA -0.424 54.870 55.300 -0.010 0.000 1.001 73 M CB 1.929 34.513 32.600 -0.027 0.000 1.626 73 M HN 0.507 nan 8.290 nan 0.000 0.442 74 E N 2.659 122.862 120.200 0.006 0.000 2.222 74 E HA 0.686 5.040 4.350 0.007 0.000 0.267 74 E C -1.544 175.062 176.600 0.009 0.000 0.884 74 E CA -0.786 55.622 56.400 0.014 0.000 0.764 74 E CB 3.197 32.908 29.700 0.018 0.000 1.169 74 E HN 0.467 nan 8.360 nan 0.000 0.413 75 I N 2.307 122.886 120.570 0.016 0.000 2.607 75 I HA 0.222 4.396 4.170 0.007 0.000 0.290 75 I C -1.704 174.434 176.117 0.035 0.000 1.129 75 I CA -0.718 60.593 61.300 0.018 0.000 1.042 75 I CB 1.938 39.947 38.000 0.015 0.000 1.242 75 I HN 0.288 nan 8.210 nan 0.000 0.421 76 V N 7.749 127.680 119.914 0.028 0.000 2.370 76 V HA 0.714 4.838 4.120 0.007 0.000 0.283 76 V C -0.192 175.952 176.094 0.083 0.000 1.023 76 V CA -0.387 61.941 62.300 0.046 0.000 0.857 76 V CB 1.304 33.115 31.823 -0.020 0.000 0.985 76 V HN 0.625 nan 8.190 nan 0.000 0.443 77 V N 2.387 122.405 119.914 0.174 0.000 3.141 77 V HA 0.677 4.801 4.120 0.007 0.000 0.312 77 V C -0.307 176.013 176.094 0.378 0.000 1.157 77 V CA -1.388 61.046 62.300 0.223 0.000 1.041 77 V CB 1.952 33.864 31.823 0.148 0.000 1.071 77 V HN 0.686 nan 8.190 nan 0.000 0.441 78 K N 0.511 121.110 120.400 0.331 0.000 2.276 78 K HA 0.209 4.533 4.320 0.007 0.000 0.259 78 K C 1.011 177.743 176.600 0.220 0.000 1.001 78 K CA -0.013 56.401 56.287 0.212 0.000 0.927 78 K CB 0.650 33.208 32.500 0.095 0.000 0.969 78 K HN 0.797 nan 8.250 nan 0.000 0.490 79 K N 1.490 122.022 120.400 0.219 0.000 2.127 79 K HA -0.229 4.095 4.320 0.007 0.000 0.208 79 K C 1.112 177.827 176.600 0.191 0.000 1.047 79 K CA 2.346 58.826 56.287 0.322 0.000 0.927 79 K CB -0.028 32.650 32.500 0.296 0.000 0.716 79 K HN 0.673 nan 8.250 nan 0.000 0.450 80 D N -0.540 119.922 120.400 0.103 0.000 2.349 80 D HA -0.112 4.532 4.640 0.007 0.000 0.224 80 D C 1.090 177.432 176.300 0.070 0.000 1.029 80 D CA 0.743 54.781 54.000 0.063 0.000 0.879 80 D CB 0.034 40.851 40.800 0.027 0.000 0.906 80 D HN 0.377 nan 8.370 nan 0.000 0.528 81 Q N -0.125 119.731 119.800 0.093 0.000 2.384 81 Q HA 0.137 4.481 4.340 0.007 0.000 0.207 81 Q C 1.957 177.999 176.000 0.069 0.000 0.904 81 Q CA -0.067 55.782 55.803 0.077 0.000 0.933 81 Q CB 0.772 29.561 28.738 0.087 0.000 1.077 81 Q HN 0.130 nan 8.270 nan 0.000 0.522 82 V N 1.413 121.379 119.914 0.086 0.000 2.287 82 V HA -0.266 3.858 4.120 0.007 0.000 0.248 82 V C 2.087 178.191 176.094 0.017 0.000 1.053 82 V CA 1.808 64.123 62.300 0.025 0.000 1.027 82 V CB -0.323 31.453 31.823 -0.077 0.000 0.646 82 V HN 0.335 nan 8.190 nan 0.000 0.447 83 E N 0.180 120.420 120.200 0.067 0.000 2.077 83 E HA -0.145 4.209 4.350 0.007 0.000 0.193 83 E C 2.491 179.101 176.600 0.017 0.000 0.989 83 E CA 1.557 57.984 56.400 0.045 0.000 0.800 83 E CB -0.509 29.226 29.700 0.058 0.000 0.746 83 E HN 0.553 nan 8.360 nan 0.000 0.452 84 S N 0.594 116.305 115.700 0.020 0.000 2.368 84 S HA -0.111 4.363 4.470 0.007 0.000 0.225 84 S C 2.250 176.851 174.600 0.002 0.000 1.030 84 S CA 1.021 59.227 58.200 0.010 0.000 0.999 84 S CB -0.196 63.013 63.200 0.015 0.000 0.844 84 S HN 0.047 nan 8.310 nan 0.000 0.459 85 V N 2.049 121.965 119.914 0.004 0.000 2.295 85 V HA -0.170 3.954 4.120 0.007 0.000 0.246 85 V C 2.067 178.146 176.094 -0.025 0.000 1.049 85 V CA 1.565 63.862 62.300 -0.006 0.000 1.024 85 V CB -0.642 31.183 31.823 0.003 0.000 0.648 85 V HN 0.438 nan 8.190 nan 0.000 0.447 86 I N 0.394 120.944 120.570 -0.033 0.000 2.118 86 I HA -0.332 3.842 4.170 0.007 0.000 0.241 86 I C 2.294 178.385 176.117 -0.042 0.000 1.070 86 I CA 2.272 63.543 61.300 -0.049 0.000 1.327 86 I CB -0.637 37.330 38.000 -0.055 0.000 1.034 86 I HN 0.423 nan 8.210 nan 0.000 0.405 87 N N -0.330 118.354 118.700 -0.028 0.000 2.166 87 N HA -0.158 4.586 4.740 0.007 0.000 0.186 87 N C 1.688 177.180 175.510 -0.030 0.000 1.019 87 N CA 1.766 54.801 53.050 -0.026 0.000 0.856 87 N CB -0.063 38.415 38.487 -0.015 0.000 0.993 87 N HN 0.357 nan 8.380 nan 0.000 0.426 88 T N 1.332 115.870 114.554 -0.027 0.000 2.777 88 T HA -0.006 4.348 4.350 0.007 0.000 0.266 88 T C 2.002 176.677 174.700 -0.041 0.000 1.040 88 T CA 0.629 62.712 62.100 -0.028 0.000 1.141 88 T CB -0.125 68.731 68.868 -0.019 0.000 0.868 88 T HN 0.166 nan 8.240 nan 0.000 0.444 89 I N 0.783 121.324 120.570 -0.048 0.000 2.163 89 I HA -0.169 4.005 4.170 0.007 0.000 0.243 89 I C 2.270 178.341 176.117 -0.077 0.000 1.085 89 I CA 1.386 62.647 61.300 -0.065 0.000 1.347 89 I CB -0.430 37.528 38.000 -0.071 0.000 1.044 89 I HN 0.212 nan 8.210 nan 0.000 0.408 90 I N 0.503 121.031 120.570 -0.070 0.000 2.163 90 I HA -0.346 3.828 4.170 0.007 0.000 0.243 90 I C 2.645 178.722 176.117 -0.066 0.000 1.085 90 I CA 1.678 62.936 61.300 -0.071 0.000 1.347 90 I CB -0.467 37.498 38.000 -0.058 0.000 1.044 90 I HN 0.329 nan 8.210 nan 0.000 0.408 91 E N 0.982 121.151 120.200 -0.053 0.000 2.085 91 E HA -0.216 4.138 4.350 0.007 0.000 0.194 91 E C 2.244 178.809 176.600 -0.058 0.000 0.994 91 E CA 1.496 57.869 56.400 -0.045 0.000 0.801 91 E CB -0.217 29.464 29.700 -0.033 0.000 0.743 91 E HN 0.531 nan 8.360 nan 0.000 0.453 92 G N -0.125 108.633 108.800 -0.069 0.000 2.421 92 G HA2 -0.095 3.869 3.960 0.007 0.000 0.217 92 G HA3 -0.095 3.869 3.960 0.007 0.000 0.217 92 G C 1.434 176.250 174.900 -0.139 0.000 1.143 92 G CA 0.662 45.709 45.100 -0.088 0.000 0.784 92 G HN 0.385 nan 8.290 nan 0.000 0.541 93 A N -0.300 122.433 122.820 -0.145 0.000 2.140 93 A HA 0.419 4.743 4.320 0.007 0.000 0.209 93 A C 1.477 178.944 177.584 -0.195 0.000 1.181 93 A CA -0.058 51.860 52.037 -0.199 0.000 0.824 93 A CB -0.019 18.878 19.000 -0.171 0.000 0.879 93 A HN 0.276 nan 8.150 nan 0.000 0.480 94 R N 0.901 121.323 120.500 -0.130 0.000 2.442 94 R HA 0.251 4.595 4.340 0.007 0.000 0.291 94 R C 0.972 177.226 176.300 -0.077 0.000 1.069 94 R CA 1.150 57.194 56.100 -0.093 0.000 1.022 94 R CB 0.493 30.756 30.300 -0.062 0.000 0.976 94 R HN 0.313 nan 8.270 nan 0.000 0.443 95 T N 0.160 114.687 114.554 -0.045 0.000 2.955 95 T HA 0.255 4.609 4.350 0.007 0.000 0.251 95 T C 1.284 176.002 174.700 0.029 0.000 1.002 95 T CA 0.348 62.459 62.100 0.019 0.000 0.970 95 T CB 0.592 69.513 68.868 0.088 0.000 1.091 95 T HN 0.771 nan 8.240 nan 0.000 0.495 96 G N 1.332 110.138 108.800 0.010 0.000 2.234 96 G HA2 -0.198 3.766 3.960 0.007 0.000 0.235 96 G HA3 -0.198 3.766 3.960 0.007 0.000 0.235 96 G C -0.166 174.745 174.900 0.017 0.000 0.997 96 G CA 0.038 45.145 45.100 0.011 0.000 0.623 96 G HN 0.665 nan 8.290 nan 0.000 0.514 97 E N 0.773 120.991 120.200 0.031 0.000 2.319 97 E HA 0.489 4.843 4.350 0.007 0.000 0.268 97 E C 0.729 177.344 176.600 0.025 0.000 1.050 97 E CA -1.001 55.419 56.400 0.034 0.000 0.878 97 E CB 1.207 30.940 29.700 0.056 0.000 1.066 97 E HN 0.170 nan 8.360 nan 0.000 0.406 98 I N 1.882 122.465 120.570 0.021 0.000 2.906 98 I HA -0.108 4.067 4.170 0.007 0.000 0.301 98 I C 1.311 177.441 176.117 0.022 0.000 1.221 98 I CA 1.501 62.811 61.300 0.017 0.000 1.435 98 I CB -0.448 37.562 38.000 0.017 0.000 1.345 98 I HN 0.984 nan 8.210 nan 0.000 0.558 99 G N 5.110 113.919 108.800 0.014 0.000 2.159 99 G HA2 -0.169 3.796 3.960 0.007 0.000 0.170 99 G HA3 -0.169 3.796 3.960 0.007 0.000 0.170 99 G C 0.497 175.395 174.900 -0.003 0.000 1.007 99 G CA -0.125 44.984 45.100 0.015 0.000 0.672 99 G HN 0.549 nan 8.290 nan 0.000 0.507 100 D N 0.637 121.023 120.400 -0.023 0.000 2.312 100 D HA 0.374 5.018 4.640 0.007 0.000 0.211 100 D C 1.825 178.075 176.300 -0.082 0.000 0.964 100 D CA 2.395 56.359 54.000 -0.060 0.000 0.877 100 D CB 0.069 40.832 40.800 -0.063 0.000 0.924 100 D HN 1.631 nan 8.370 nan 0.000 0.515 101 G N -0.215 108.545 108.800 -0.067 0.000 2.582 101 G HA2 -0.170 3.794 3.960 0.007 0.000 0.222 101 G HA3 -0.170 3.794 3.960 0.007 0.000 0.222 101 G C -0.744 174.074 174.900 -0.138 0.000 1.311 101 G CA -0.681 44.366 45.100 -0.088 0.000 0.915 101 G HN 0.175 nan 8.290 nan 0.000 0.528 102 K N -1.021 119.240 120.400 -0.231 0.000 2.443 102 K HA 0.734 5.058 4.320 0.007 0.000 0.251 102 K C -0.781 175.477 176.600 -0.570 0.000 0.972 102 K CA -0.870 55.179 56.287 -0.396 0.000 0.833 102 K CB 2.375 34.566 32.500 -0.514 0.000 1.317 102 K HN 0.467 nan 8.250 nan 0.000 0.441 103 I N 2.063 122.290 120.570 -0.571 0.000 2.433 103 I HA 0.388 4.562 4.170 0.007 0.000 0.292 103 I C -1.092 174.692 176.117 -0.555 0.000 1.001 103 I CA -0.737 60.271 61.300 -0.487 0.000 1.119 103 I CB 0.883 38.741 38.000 -0.236 0.000 1.289 103 I HN 0.324 nan 8.210 nan 0.000 0.438 104 F N 5.062 124.994 119.950 -0.030 0.000 2.492 104 F HA 0.650 5.182 4.527 0.009 0.000 0.327 104 F C -0.088 175.689 175.800 -0.038 0.000 1.079 104 F CA -1.116 56.866 58.000 -0.029 0.000 0.967 104 F CB 1.670 40.663 39.000 -0.012 0.000 1.169 104 F HN -0.059 nan 8.300 nan 0.000 0.472 105 V N 4.194 124.194 119.914 0.143 0.000 2.444 105 V HA 0.576 4.700 4.120 0.007 0.000 0.294 105 V C -0.743 175.420 176.094 0.114 0.000 1.022 105 V CA -0.634 61.693 62.300 0.044 0.000 0.850 105 V CB 1.599 33.319 31.823 -0.172 0.000 0.992 105 V HN 0.503 nan 8.190 nan 0.000 0.426 106 L N 7.217 128.542 121.223 0.169 0.000 2.386 106 L HA 0.633 4.978 4.340 0.007 0.000 0.271 106 L C -2.449 174.528 176.870 0.179 0.000 0.993 106 L CA -1.683 53.251 54.840 0.156 0.000 0.819 106 L CB 2.402 44.510 42.059 0.082 0.000 1.294 106 L HN 0.387 nan 8.230 nan 0.000 0.414 107 P HA 0.095 nan 4.420 nan 0.000 0.268 107 P C -0.938 176.275 177.300 -0.145 0.000 1.205 107 P CA -0.076 62.880 63.100 -0.241 0.000 0.771 107 P CB 1.191 32.791 31.700 -0.167 0.000 0.858 108 V N 3.130 122.934 119.914 -0.182 0.000 2.444 108 V HA 0.105 4.229 4.120 0.007 0.000 0.294 108 V C 1.385 177.492 176.094 0.021 0.000 1.022 108 V CA 0.035 62.311 62.300 -0.040 0.000 0.850 108 V CB 1.327 33.157 31.823 0.012 0.000 0.992 108 V HN 0.509 nan 8.190 nan 0.000 0.426 109 S N 2.610 118.321 115.700 0.019 0.000 2.406 109 S HA 0.012 4.486 4.470 0.007 0.000 0.228 109 S C 0.374 175.062 174.600 0.146 0.000 1.020 109 S CA 0.939 59.171 58.200 0.054 0.000 0.965 109 S CB -0.032 63.178 63.200 0.016 0.000 0.798 109 S HN 0.898 nan 8.310 nan 0.000 0.488 110 D N -1.010 119.438 120.400 0.081 0.000 2.663 110 D HA 0.430 5.074 4.640 0.007 0.000 0.233 110 D C -1.682 174.498 176.300 -0.201 0.000 1.240 110 D CA -0.345 53.666 54.000 0.018 0.000 0.774 110 D CB 1.886 42.702 40.800 0.026 0.000 1.443 110 D HN -0.139 nan 8.370 nan 0.000 0.441 111 V N 2.221 121.907 119.914 -0.380 0.000 2.540 111 V HA 0.655 4.779 4.120 0.007 0.000 0.302 111 V C -0.371 175.597 176.094 -0.210 0.000 1.035 111 V CA -0.632 61.444 62.300 -0.374 0.000 0.873 111 V CB 1.584 33.031 31.823 -0.627 0.000 0.992 111 V HN 0.411 nan 8.190 nan 0.000 0.428 112 I N 3.771 124.259 120.570 -0.137 0.000 2.499 112 I HA 0.505 4.679 4.170 0.007 0.000 0.288 112 I C -0.010 176.065 176.117 -0.069 0.000 1.048 112 I CA -0.423 60.828 61.300 -0.082 0.000 1.062 112 I CB 1.849 39.817 38.000 -0.055 0.000 1.238 112 I HN 0.540 nan 8.210 nan 0.000 0.426 113 R N 4.722 125.190 120.500 -0.054 0.000 2.267 113 R HA 0.373 4.717 4.340 0.007 0.000 0.319 113 R C 0.438 176.720 176.300 -0.029 0.000 1.067 113 R CA -0.230 55.846 56.100 -0.041 0.000 0.936 113 R CB 1.031 31.311 30.300 -0.032 0.000 1.006 113 R HN 0.619 nan 8.270 nan 0.000 0.452 114 V N 5.289 125.187 119.914 -0.027 0.000 2.295 114 V HA -0.256 3.868 4.120 0.007 0.000 0.246 114 V C 2.458 178.543 176.094 -0.015 0.000 1.049 114 V CA 2.154 64.441 62.300 -0.021 0.000 1.024 114 V CB -0.673 31.138 31.823 -0.019 0.000 0.648 114 V HN 0.809 nan 8.190 nan 0.000 0.447 115 R N 0.236 120.727 120.500 -0.014 0.000 2.120 115 R HA -0.173 4.171 4.340 0.007 0.000 0.234 115 R C 2.166 178.461 176.300 -0.009 0.000 1.123 115 R CA 2.123 58.217 56.100 -0.010 0.000 0.975 115 R CB -0.125 30.169 30.300 -0.009 0.000 0.866 115 R HN 0.732 nan 8.270 nan 0.000 0.446 116 T N -5.814 108.734 114.554 -0.010 0.000 2.964 116 T HA 0.261 4.615 4.350 0.007 0.000 0.249 116 T C 1.283 175.979 174.700 -0.007 0.000 1.000 116 T CA 0.443 62.539 62.100 -0.007 0.000 0.992 116 T CB 0.935 69.800 68.868 -0.006 0.000 1.087 116 T HN 0.324 nan 8.240 nan 0.000 0.489 117 G N 1.672 110.465 108.800 -0.011 0.000 2.179 117 G HA2 -0.244 3.720 3.960 0.007 0.000 0.260 117 G HA3 -0.244 3.720 3.960 0.007 0.000 0.260 117 G C -0.207 174.688 174.900 -0.010 0.000 0.977 117 G CA 0.125 45.219 45.100 -0.011 0.000 0.641 117 G HN 0.685 nan 8.290 nan 0.000 0.533 118 E N 0.509 120.703 120.200 -0.010 0.000 2.414 118 E HA 0.403 4.757 4.350 0.007 0.000 0.263 118 E C 0.909 177.502 176.600 -0.013 0.000 1.000 118 E CA 0.349 56.746 56.400 -0.005 0.000 0.914 118 E CB 0.430 30.129 29.700 -0.003 0.000 0.948 118 E HN 0.490 nan 8.360 nan 0.000 0.444 119 R N 1.155 121.655 120.500 0.001 0.000 2.892 119 R HA 0.604 4.948 4.340 0.007 0.000 0.265 119 R C 0.423 176.746 176.300 0.039 0.000 1.025 119 R CA -0.264 55.837 56.100 0.000 0.000 0.982 119 R CB 1.755 32.062 30.300 0.013 0.000 1.185 119 R HN 0.741 nan 8.270 nan 0.000 0.484 120 G N 1.036 109.876 108.800 0.067 0.000 2.547 120 G HA2 -0.354 3.610 3.960 0.007 0.000 0.271 120 G HA3 -0.354 3.610 3.960 0.007 0.000 0.271 120 G C 0.670 175.746 174.900 0.294 0.000 1.209 120 G CA 0.424 45.687 45.100 0.271 0.000 0.959 120 G HN 0.699 nan 8.290 nan 0.000 0.563 121 E N 0.521 120.935 120.200 0.358 0.000 2.110 121 E HA -0.125 4.229 4.350 0.007 0.000 0.193 121 E C 2.585 179.264 176.600 0.132 0.000 0.988 121 E CA 1.443 58.011 56.400 0.281 0.000 0.804 121 E CB -0.153 29.655 29.700 0.180 0.000 0.745 121 E HN 0.543 nan 8.360 nan 0.000 0.458 122 K N 0.385 120.837 120.400 0.086 0.000 2.103 122 K HA -0.141 4.183 4.320 0.007 0.000 0.207 122 K C 2.050 178.660 176.600 0.017 0.000 1.048 122 K CA 1.261 57.575 56.287 0.044 0.000 0.930 122 K CB -0.065 32.455 32.500 0.033 0.000 0.716 122 K HN 0.046 nan 8.250 nan 0.000 0.444 123 A N 1.149 123.966 122.820 -0.006 0.000 1.935 123 A HA -0.071 4.253 4.320 0.007 0.000 0.214 123 A C 1.319 178.858 177.584 -0.075 0.000 1.178 123 A CA 0.383 52.390 52.037 -0.051 0.000 0.640 123 A CB -0.102 18.846 19.000 -0.087 0.000 0.825 123 A HN 0.219 nan 8.150 nan 0.000 0.447 124 E N 0.000 120.145 120.200 -0.092 0.000 2.725 124 E HA 0.000 4.354 4.350 0.007 0.000 0.291 124 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 124 E CB 0.000 29.649 29.700 -0.085 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440