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 1eu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLID SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDF 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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 M N 3.840 123.400 119.600 -0.067 0.000 2.423 2 M HA 0.580 5.058 4.480 -0.003 0.000 0.335 2 M C -1.090 175.166 176.300 -0.073 0.000 1.177 2 M CA 0.084 55.338 55.300 -0.076 0.000 1.038 2 M CB 1.614 34.177 32.600 -0.062 0.000 1.641 2 M HN 0.513 nan 8.290 nan 0.000 0.455 3 K N 2.166 122.507 120.400 -0.098 0.000 2.535 3 K HA 0.372 4.690 4.320 -0.003 0.000 0.250 3 K C -1.446 175.077 176.600 -0.128 0.000 0.948 3 K CA -0.620 55.602 56.287 -0.108 0.000 0.796 3 K CB 1.429 33.853 32.500 -0.126 0.000 1.216 3 K HN 0.569 nan 8.250 nan 0.000 0.432 4 K N 4.935 125.278 120.400 -0.094 0.000 2.379 4 K HA 0.259 4.577 4.320 -0.003 0.000 0.284 4 K C -0.779 175.755 176.600 -0.110 0.000 1.044 4 K CA -0.037 56.199 56.287 -0.085 0.000 0.974 4 K CB 0.367 32.832 32.500 -0.057 0.000 0.962 4 K HN 0.568 nan 8.250 nan 0.000 0.474 5 I N 3.922 124.424 120.570 -0.113 0.000 2.478 5 I HA 0.127 4.296 4.170 -0.003 0.000 0.287 5 I C -0.767 175.324 176.117 -0.042 0.000 1.042 5 I CA -1.097 60.138 61.300 -0.108 0.000 1.067 5 I CB 1.918 39.799 38.000 -0.199 0.000 1.233 5 I HN 0.572 nan 8.210 nan 0.000 0.431 6 D N 4.923 125.313 120.400 -0.016 0.000 2.389 6 D HA 0.260 4.899 4.640 -0.003 0.000 0.247 6 D C -0.422 175.911 176.300 0.055 0.000 1.128 6 D CA 0.328 54.343 54.000 0.025 0.000 0.884 6 D CB 2.170 43.001 40.800 0.053 0.000 1.194 6 D HN 0.119 nan 8.370 nan 0.000 0.441 7 V N 2.285 122.228 119.914 0.047 0.000 2.709 7 V HA 0.412 4.530 4.120 -0.003 0.000 0.308 7 V C -1.016 175.102 176.094 0.040 0.000 1.062 7 V CA -0.754 61.579 62.300 0.055 0.000 0.901 7 V CB 2.037 33.892 31.823 0.053 0.000 1.003 7 V HN 0.458 nan 8.190 nan 0.000 0.425 8 K N 6.136 126.559 120.400 0.039 0.000 2.345 8 K HA 0.635 4.954 4.320 -0.003 0.000 0.255 8 K C -1.236 175.378 176.600 0.023 0.000 0.934 8 K CA -0.704 55.596 56.287 0.022 0.000 0.801 8 K CB 1.682 34.189 32.500 0.011 0.000 1.137 8 K HN 0.724 nan 8.250 nan 0.000 0.424 9 I N 6.425 127.003 120.570 0.014 0.000 2.342 9 I HA 0.104 4.273 4.170 -0.003 0.000 0.291 9 I C 0.779 176.901 176.117 0.008 0.000 1.010 9 I CA -0.344 60.962 61.300 0.011 0.000 1.308 9 I CB 1.137 39.133 38.000 -0.006 0.000 1.400 9 I HN 0.643 nan 8.210 nan 0.000 0.488 10 L N 3.997 125.231 121.223 0.018 0.000 2.515 10 L HA 0.235 4.573 4.340 -0.003 0.000 0.223 10 L C 0.412 177.292 176.870 0.017 0.000 1.079 10 L CA 0.464 55.314 54.840 0.017 0.000 0.857 10 L CB 0.101 42.175 42.059 0.026 0.000 1.050 10 L HN 0.615 nan 8.230 nan 0.000 0.476 11 D N 0.336 120.747 120.400 0.018 0.000 2.629 11 D HA 0.198 4.836 4.640 -0.003 0.000 0.250 11 D C -2.070 174.218 176.300 -0.021 0.000 1.126 11 D CA -1.807 52.203 54.000 0.015 0.000 0.852 11 D CB 2.725 43.558 40.800 0.054 0.000 1.335 11 D HN -0.206 nan 8.370 nan 0.000 0.518 12 P HA -0.017 nan 4.420 nan 0.000 0.230 12 P C 0.978 178.218 177.300 -0.100 0.000 1.158 12 P CA 0.350 63.417 63.100 -0.055 0.000 0.769 12 P CB 0.456 32.135 31.700 -0.035 0.000 0.807 13 R N -0.247 120.190 120.500 -0.104 0.000 2.148 13 R HA 0.028 4.367 4.340 -0.003 0.000 0.227 13 R C 0.718 176.701 176.300 -0.529 0.000 1.103 13 R CA 0.309 56.285 56.100 -0.206 0.000 0.983 13 R CB -0.640 29.625 30.300 -0.058 0.000 0.874 13 R HN 0.087 nan 8.270 nan 0.000 0.451 14 V N 1.087 120.712 119.914 -0.482 0.000 2.599 14 V HA 0.083 4.202 4.120 -0.003 0.000 0.300 14 V C 1.436 177.290 176.094 -0.400 0.000 1.034 14 V CA 1.282 63.213 62.300 -0.614 0.000 1.115 14 V CB 0.778 32.476 31.823 -0.208 0.000 0.934 14 V HN 0.743 nan 8.190 nan 0.000 0.485 15 G N 4.145 112.701 108.800 -0.407 0.000 2.184 15 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.264 15 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.264 15 G C 0.764 175.557 174.900 -0.178 0.000 0.975 15 G CA 0.984 45.962 45.100 -0.204 0.000 0.642 15 G HN 0.966 nan 8.290 nan 0.000 0.536 16 K N -0.897 119.353 120.400 -0.250 0.000 2.410 16 K HA 0.395 4.714 4.320 -0.003 0.000 0.204 16 K C 1.680 178.198 176.600 -0.137 0.000 1.268 16 K CA 0.842 57.035 56.287 -0.157 0.000 0.896 16 K CB -0.073 32.345 32.500 -0.136 0.000 1.401 16 K HN 0.171 nan 8.250 nan 0.000 0.479 17 E N -0.007 120.069 120.200 -0.207 0.000 2.474 17 E HA 0.190 4.539 4.350 -0.003 0.000 0.194 17 E C -0.742 175.911 176.600 0.089 0.000 1.041 17 E CA 0.019 56.388 56.400 -0.051 0.000 0.874 17 E CB 0.243 29.963 29.700 0.034 0.000 0.914 17 E HN 0.353 nan 8.360 nan 0.000 0.498 18 F N -1.984 117.968 119.950 0.004 0.000 2.719 18 F HA 0.504 5.029 4.527 -0.003 0.000 0.309 18 F C -3.205 172.597 175.800 0.004 0.000 1.138 18 F CA -3.171 54.832 58.000 0.004 0.000 0.943 18 F CB 0.649 39.652 39.000 0.005 0.000 1.304 18 F HN -0.311 nan 8.300 nan 0.000 0.445 19 P HA 0.209 nan 4.420 nan 0.000 0.276 19 P C -0.535 176.851 177.300 0.143 0.000 1.252 19 P CA -0.394 62.765 63.100 0.098 0.000 0.802 19 P CB 1.091 32.843 31.700 0.086 0.000 1.035 20 L N 1.553 122.810 121.223 0.057 0.000 2.482 20 L HA 0.172 4.510 4.340 -0.003 0.000 0.273 20 L C -1.778 175.126 176.870 0.057 0.000 1.228 20 L CA -1.034 53.843 54.840 0.062 0.000 0.827 20 L CB -1.348 40.725 42.059 0.024 0.000 1.099 20 L HN 0.290 nan 8.230 nan 0.000 0.494 21 P HA 0.187 nan 4.420 nan 0.000 0.271 21 P C -0.743 176.516 177.300 -0.068 0.000 1.216 21 P CA -0.062 63.027 63.100 -0.018 0.000 0.776 21 P CB 0.634 32.314 31.700 -0.033 0.000 0.881 22 T N -0.600 113.894 114.554 -0.100 0.000 2.900 22 T HA 0.453 4.802 4.350 -0.003 0.000 0.303 22 T C -0.817 173.784 174.700 -0.165 0.000 1.142 22 T CA -0.803 61.233 62.100 -0.106 0.000 1.007 22 T CB 0.458 69.326 68.868 0.001 0.000 1.156 22 T HN 0.103 nan 8.240 nan 0.000 0.490 23 Y N 1.325 121.656 120.300 0.050 0.000 2.465 23 Y HA 0.419 4.968 4.550 -0.002 0.000 0.331 23 Y C 1.918 177.840 175.900 0.036 0.000 1.102 23 Y CA -0.007 58.121 58.100 0.046 0.000 1.358 23 Y CB 0.645 39.130 38.460 0.042 0.000 1.213 23 Y HN 0.990 nan 8.280 nan 0.000 0.525 24 A N 2.666 125.590 122.820 0.173 0.000 1.883 24 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 24 A C 1.158 178.804 177.584 0.103 0.000 1.186 24 A CA 2.043 54.145 52.037 0.108 0.000 0.624 24 A CB -0.654 18.397 19.000 0.085 0.000 0.822 24 A HN 0.727 nan 8.150 nan 0.000 0.444 25 T N -4.799 109.822 114.554 0.113 0.000 2.883 25 T HA 0.458 4.807 4.350 -0.003 0.000 0.296 25 T C 0.673 175.406 174.700 0.055 0.000 1.117 25 T CA 0.228 62.372 62.100 0.073 0.000 1.006 25 T CB 1.456 70.352 68.868 0.047 0.000 1.191 25 T HN 0.527 nan 8.240 nan 0.000 0.508 26 S N -0.328 115.382 115.700 0.015 0.000 2.507 26 S HA 0.130 4.598 4.470 -0.003 0.000 0.235 26 S C 1.782 176.347 174.600 -0.058 0.000 0.988 26 S CA 0.628 58.810 58.200 -0.031 0.000 0.944 26 S CB -0.705 62.480 63.200 -0.025 0.000 0.762 26 S HN 1.171 nan 8.310 nan 0.000 0.526 27 G N 0.646 109.431 108.800 -0.026 0.000 3.189 27 G HA2 0.334 4.293 3.960 -0.003 0.000 0.225 27 G HA3 0.334 4.293 3.960 -0.003 0.000 0.225 27 G C -0.006 174.887 174.900 -0.012 0.000 1.159 27 G CA -0.457 44.627 45.100 -0.026 0.000 0.763 27 G HN 0.451 nan 8.290 nan 0.000 0.549 28 S N 0.164 115.869 115.700 0.007 0.000 2.548 28 S HA 0.466 4.934 4.470 -0.003 0.000 0.277 28 S C 1.316 175.948 174.600 0.053 0.000 1.315 28 S CA 0.070 58.316 58.200 0.077 0.000 1.050 28 S CB 1.808 65.139 63.200 0.218 0.000 0.918 28 S HN 0.357 nan 8.310 nan 0.000 0.497 29 A N 2.842 125.719 122.820 0.096 0.000 2.044 29 A HA 0.486 4.805 4.320 -0.003 0.000 0.213 29 A C 1.075 178.796 177.584 0.229 0.000 1.169 29 A CA 0.556 52.653 52.037 0.100 0.000 0.724 29 A CB -0.240 18.800 19.000 0.065 0.000 0.840 29 A HN 0.805 nan 8.150 nan 0.000 0.463 30 G N -1.223 107.732 108.800 0.258 0.000 2.537 30 G HA2 0.566 4.524 3.960 -0.003 0.000 0.308 30 G HA3 0.566 4.524 3.960 -0.003 0.000 0.308 30 G C -1.181 173.844 174.900 0.209 0.000 1.237 30 G CA -0.651 44.591 45.100 0.237 0.000 0.968 30 G HN 0.157 nan 8.290 nan 0.000 0.481 31 L N 1.229 122.471 121.223 0.031 0.000 2.313 31 L HA 0.327 4.666 4.340 -0.003 0.000 0.283 31 L C -0.803 176.027 176.870 -0.067 0.000 1.013 31 L CA -1.028 53.715 54.840 -0.161 0.000 0.816 31 L CB 1.888 43.795 42.059 -0.252 0.000 1.236 31 L HN 0.376 nan 8.230 nan 0.000 0.419 32 D N 4.510 124.878 120.400 -0.053 0.000 2.350 32 D HA 0.356 4.994 4.640 -0.003 0.000 0.249 32 D C -0.248 176.034 176.300 -0.030 0.000 1.119 32 D CA 0.145 54.127 54.000 -0.030 0.000 0.886 32 D CB 1.591 42.381 40.800 -0.016 0.000 1.195 32 D HN 0.231 nan 8.370 nan 0.000 0.437 33 L N 2.377 123.583 121.223 -0.028 0.000 2.317 33 L HA 0.454 4.792 4.340 -0.003 0.000 0.281 33 L C 0.702 177.540 176.870 -0.054 0.000 1.024 33 L CA -0.765 54.061 54.840 -0.023 0.000 0.810 33 L CB 1.469 43.518 42.059 -0.016 0.000 1.240 33 L HN 0.058 nan 8.230 nan 0.000 0.427 34 R N 1.647 122.094 120.500 -0.087 0.000 2.540 34 R HA 0.632 4.970 4.340 -0.003 0.000 0.287 34 R C -0.307 175.822 176.300 -0.285 0.000 0.980 34 R CA -0.763 55.202 56.100 -0.226 0.000 0.966 34 R CB 1.755 31.813 30.300 -0.405 0.000 1.106 34 R HN 0.710 nan 8.270 nan 0.000 0.480 35 A N 1.736 124.382 122.820 -0.290 0.000 2.451 35 A HA 0.083 4.402 4.320 -0.003 0.000 0.266 35 A C -0.119 177.276 177.584 -0.316 0.000 1.119 35 A CA -0.254 51.651 52.037 -0.219 0.000 0.786 35 A CB 0.105 19.024 19.000 -0.134 0.000 1.061 35 A HN 0.813 nan 8.150 nan 0.000 0.503 36 C N 5.937 125.161 119.300 -0.126 0.000 2.176 36 C HA 0.689 5.148 4.460 -0.003 0.000 0.329 36 C C -0.410 174.617 174.990 0.062 0.000 1.113 36 C CA -0.433 58.614 59.018 0.049 0.000 1.562 36 C CB -2.326 25.549 27.740 0.226 0.000 2.040 36 C HN 0.716 nan 8.230 nan 0.000 0.460 37 L N 6.393 127.649 121.223 0.055 0.000 2.422 37 L HA 0.481 4.820 4.340 -0.003 0.000 0.264 37 L C 0.646 177.549 176.870 0.056 0.000 0.984 37 L CA -0.546 54.318 54.840 0.039 0.000 0.819 37 L CB 1.905 43.968 42.059 0.008 0.000 1.330 37 L HN 0.519 nan 8.230 nan 0.000 0.410 38 N N 0.148 118.875 118.700 0.045 0.000 2.250 38 N HA 0.005 4.744 4.740 -0.003 0.000 0.181 38 N C -0.432 175.095 175.510 0.030 0.000 1.017 38 N CA 0.907 53.981 53.050 0.041 0.000 0.866 38 N CB 0.258 38.764 38.487 0.032 0.000 0.985 38 N HN 0.568 nan 8.380 nan 0.000 0.429 39 D N -0.780 119.633 120.400 0.021 0.000 2.645 39 D HA 0.406 5.044 4.640 -0.003 0.000 0.228 39 D C -0.650 175.653 176.300 0.005 0.000 1.148 39 D CA -0.582 53.425 54.000 0.012 0.000 0.860 39 D CB 2.354 43.159 40.800 0.009 0.000 1.548 39 D HN 0.040 nan 8.370 nan 0.000 0.460 40 A N 0.684 123.501 122.820 -0.005 0.000 2.520 40 A HA 0.338 4.657 4.320 -0.003 0.000 0.235 40 A C -0.044 177.537 177.584 -0.004 0.000 1.065 40 A CA 0.038 52.067 52.037 -0.013 0.000 0.764 40 A CB 0.305 19.285 19.000 -0.033 0.000 1.002 40 A HN 0.294 nan 8.150 nan 0.000 0.502 41 V N 2.923 122.840 119.914 0.005 0.000 2.378 41 V HA 0.288 4.407 4.120 -0.003 0.000 0.288 41 V C 0.197 176.309 176.094 0.029 0.000 1.016 41 V CA -0.477 61.835 62.300 0.021 0.000 0.840 41 V CB 1.241 33.085 31.823 0.034 0.000 0.994 41 V HN 0.999 nan 8.190 nan 0.000 0.431 42 E N 4.001 124.214 120.200 0.022 0.000 2.200 42 E HA 0.458 4.806 4.350 -0.003 0.000 0.283 42 E C -1.330 175.302 176.600 0.055 0.000 1.015 42 E CA -0.718 55.697 56.400 0.025 0.000 0.819 42 E CB 1.421 31.123 29.700 0.003 0.000 1.081 42 E HN 0.530 nan 8.360 nan 0.000 0.397 43 L N 4.695 125.972 121.223 0.090 0.000 2.294 43 L HA 0.506 4.845 4.340 -0.003 0.000 0.283 43 L C -0.519 176.404 176.870 0.087 0.000 1.015 43 L CA -0.214 54.683 54.840 0.096 0.000 0.831 43 L CB 1.006 43.136 42.059 0.119 0.000 1.217 43 L HN 0.655 nan 8.230 nan 0.000 0.420 44 A N 6.377 129.237 122.820 0.068 0.000 2.313 44 A HA 0.658 4.976 4.320 -0.003 0.000 0.261 44 A C -2.399 175.219 177.584 0.056 0.000 1.090 44 A CA -1.294 50.777 52.037 0.057 0.000 0.807 44 A CB -0.473 18.556 19.000 0.047 0.000 1.055 44 A HN 0.627 nan 8.150 nan 0.000 0.492 45 P HA 0.201 nan 4.420 nan 0.000 0.261 45 P C 0.980 178.323 177.300 0.070 0.000 1.183 45 P CA 2.127 65.243 63.100 0.026 0.000 0.761 45 P CB 0.480 32.189 31.700 0.016 0.000 0.785 46 G N 2.055 110.921 108.800 0.109 0.000 2.217 46 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.246 46 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.246 46 G C 0.044 175.132 174.900 0.314 0.000 0.990 46 G CA -0.184 45.071 45.100 0.259 0.000 0.627 46 G HN 0.490 nan 8.290 nan 0.000 0.522 47 D N 0.650 121.182 120.400 0.219 0.000 2.340 47 D HA 0.653 5.291 4.640 -0.003 0.000 0.251 47 D C 0.247 176.706 176.300 0.265 0.000 1.080 47 D CA 0.406 54.520 54.000 0.190 0.000 0.971 47 D CB 1.282 42.150 40.800 0.113 0.000 1.137 47 D HN 0.080 nan 8.370 nan 0.000 0.475 48 T N 0.074 114.729 114.554 0.169 0.000 2.841 48 T HA 0.547 4.896 4.350 -0.003 0.000 0.283 48 T C -0.300 174.449 174.700 0.083 0.000 1.000 48 T CA -0.567 61.618 62.100 0.143 0.000 0.977 48 T CB 1.815 70.714 68.868 0.051 0.000 0.979 48 T HN 0.213 nan 8.240 nan 0.000 0.446 49 T N 2.094 116.694 114.554 0.077 0.000 2.900 49 T HA 0.611 4.960 4.350 -0.003 0.000 0.295 49 T C -1.558 173.166 174.700 0.040 0.000 1.044 49 T CA -0.640 61.491 62.100 0.051 0.000 0.995 49 T CB 1.126 70.026 68.868 0.054 0.000 1.072 49 T HN 0.366 nan 8.240 nan 0.000 0.473 50 L N 5.665 126.906 121.223 0.029 0.000 2.255 50 L HA 0.637 4.975 4.340 -0.003 0.000 0.289 50 L C -0.858 176.027 176.870 0.025 0.000 1.046 50 L CA -0.188 54.666 54.840 0.024 0.000 0.816 50 L CB 0.754 42.825 42.059 0.019 0.000 1.197 50 L HN 0.463 nan 8.230 nan 0.000 0.427 51 V N 7.870 127.798 119.914 0.022 0.000 2.370 51 V HA 0.480 4.599 4.120 -0.003 0.000 0.279 51 V C -2.040 174.068 176.094 0.022 0.000 1.029 51 V CA -1.600 60.711 62.300 0.018 0.000 0.870 51 V CB 1.316 33.144 31.823 0.008 0.000 0.984 51 V HN 0.675 nan 8.190 nan 0.000 0.451 52 P HA 0.246 nan 4.420 nan 0.000 0.274 52 P C 0.739 178.066 177.300 0.045 0.000 1.231 52 P CA -0.207 62.920 63.100 0.045 0.000 0.790 52 P CB 0.705 32.438 31.700 0.054 0.000 0.951 53 T N -3.100 111.494 114.554 0.065 0.000 3.014 53 T HA 0.263 4.612 4.350 -0.003 0.000 0.250 53 T C 1.348 176.139 174.700 0.151 0.000 1.060 53 T CA 0.578 62.729 62.100 0.084 0.000 1.040 53 T CB -0.836 68.079 68.868 0.078 0.000 0.971 53 T HN 0.635 nan 8.240 nan 0.000 0.497 54 G N 1.358 110.233 108.800 0.125 0.000 2.148 54 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.254 54 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.254 54 G C -0.161 174.797 174.900 0.095 0.000 0.981 54 G CA 0.452 45.624 45.100 0.121 0.000 0.670 54 G HN 0.658 nan 8.290 nan 0.000 0.528 55 L N -0.537 120.743 121.223 0.094 0.000 2.388 55 L HA 0.870 5.209 4.340 -0.003 0.000 0.264 55 L C 0.136 177.054 176.870 0.081 0.000 0.998 55 L CA -0.674 54.217 54.840 0.085 0.000 0.817 55 L CB 2.337 44.456 42.059 0.100 0.000 1.338 55 L HN 0.375 nan 8.230 nan 0.000 0.414 56 A N 2.902 125.762 122.820 0.066 0.000 2.414 56 A HA 0.891 5.209 4.320 -0.003 0.000 0.306 56 A C -0.872 176.762 177.584 0.083 0.000 1.054 56 A CA -0.535 51.538 52.037 0.060 0.000 0.724 56 A CB 1.665 20.660 19.000 -0.008 0.000 1.267 56 A HN 0.714 nan 8.150 nan 0.000 0.418 57 I N -0.988 119.657 120.570 0.125 0.000 2.910 57 I HA 0.626 4.794 4.170 -0.003 0.000 0.310 57 I C -0.389 175.847 176.117 0.198 0.000 1.043 57 I CA -0.683 60.713 61.300 0.161 0.000 1.053 57 I CB 2.227 40.361 38.000 0.222 0.000 1.242 57 I HN 0.819 nan 8.210 nan 0.000 0.452 58 H N 4.413 123.519 119.070 0.060 0.000 3.036 58 H HA 0.449 5.004 4.556 -0.002 0.000 0.295 58 H C -0.007 175.360 175.328 0.064 0.000 1.124 58 H CA -0.591 55.486 56.048 0.048 0.000 1.507 58 H CB 1.538 31.305 29.762 0.009 0.000 1.591 58 H HN 0.787 nan 8.280 nan 0.000 0.510 59 I N 3.759 124.362 120.570 0.056 0.000 2.226 59 I HA -0.295 3.874 4.170 -0.003 0.000 0.245 59 I C 2.139 178.127 176.117 -0.215 0.000 1.100 59 I CA 1.669 62.959 61.300 -0.017 0.000 1.374 59 I CB -0.255 37.833 38.000 0.146 0.000 1.057 59 I HN 0.845 nan 8.210 nan 0.000 0.413 60 A N -0.257 122.351 122.820 -0.354 0.000 2.617 60 A HA -0.345 3.973 4.320 -0.003 0.000 0.236 60 A C 1.026 178.539 177.584 -0.118 0.000 0.551 60 A CA 1.508 53.310 52.037 -0.392 0.000 1.144 60 A CB -1.992 16.641 19.000 -0.612 0.000 1.384 60 A HN 0.505 nan 8.150 nan 0.000 0.694 61 D N 1.046 121.395 120.400 -0.085 0.000 2.346 61 D HA 0.418 5.057 4.640 -0.003 0.000 0.260 61 D C -1.479 174.822 176.300 0.002 0.000 1.252 61 D CA -1.282 52.698 54.000 -0.032 0.000 0.895 61 D CB 0.838 41.620 40.800 -0.031 0.000 1.097 61 D HN 0.282 nan 8.370 nan 0.000 0.489 62 P HA -0.027 nan 4.420 nan 0.000 0.242 62 P C 0.696 178.008 177.300 0.019 0.000 1.197 62 P CA 0.487 63.601 63.100 0.023 0.000 0.765 62 P CB 0.110 31.821 31.700 0.019 0.000 0.936 63 S N -1.946 113.762 115.700 0.014 0.000 2.634 63 S HA 0.196 4.664 4.470 -0.003 0.000 0.221 63 S C 0.364 174.981 174.600 0.029 0.000 0.952 63 S CA -0.162 58.047 58.200 0.014 0.000 0.930 63 S CB -0.652 62.551 63.200 0.005 0.000 0.780 63 S HN 0.014 nan 8.310 nan 0.000 0.498 64 L N 0.832 122.082 121.223 0.045 0.000 2.388 64 L HA 0.872 5.210 4.340 -0.003 0.000 0.264 64 L C -0.347 176.585 176.870 0.103 0.000 0.998 64 L CA -0.804 54.085 54.840 0.082 0.000 0.817 64 L CB 2.162 44.280 42.059 0.099 0.000 1.338 64 L HN 0.245 nan 8.230 nan 0.000 0.414 65 A N 1.405 124.297 122.820 0.120 0.000 2.569 65 A HA 0.973 5.292 4.320 -0.003 0.000 0.290 65 A C -1.454 176.172 177.584 0.069 0.000 1.136 65 A CA -0.373 51.722 52.037 0.097 0.000 0.710 65 A CB 1.915 20.941 19.000 0.044 0.000 1.303 65 A HN 0.735 nan 8.150 nan 0.000 0.413 66 A N 0.412 123.206 122.820 -0.043 0.000 2.355 66 A HA 0.829 5.148 4.320 -0.003 0.000 0.324 66 A C -0.616 176.855 177.584 -0.188 0.000 1.117 66 A CA -0.434 51.432 52.037 -0.286 0.000 0.785 66 A CB 0.973 19.620 19.000 -0.588 0.000 1.254 66 A HN 0.798 nan 8.150 nan 0.000 0.453 67 M N 2.102 121.581 119.600 -0.202 0.000 2.321 67 M HA 0.408 4.887 4.480 -0.003 0.000 0.315 67 M C -0.593 175.628 176.300 -0.132 0.000 1.052 67 M CA -0.069 55.156 55.300 -0.125 0.000 0.936 67 M CB 2.000 34.555 32.600 -0.074 0.000 1.639 67 M HN 0.823 nan 8.290 nan 0.000 0.433 68 M N 4.726 124.265 119.600 -0.101 0.000 2.144 68 M HA 0.569 5.048 4.480 -0.003 0.000 0.356 68 M C -1.735 174.536 176.300 -0.048 0.000 1.217 68 M CA -0.282 54.971 55.300 -0.078 0.000 1.087 68 M CB 0.641 33.200 32.600 -0.068 0.000 1.609 68 M HN 0.638 nan 8.290 nan 0.000 0.467 69 L N 5.774 126.975 121.223 -0.038 0.000 2.323 69 L HA 0.697 5.035 4.340 -0.003 0.000 0.265 69 L C -2.386 174.475 176.870 -0.016 0.000 1.012 69 L CA -2.347 52.481 54.840 -0.020 0.000 0.820 69 L CB 1.924 43.974 42.059 -0.016 0.000 1.334 69 L HN 0.490 nan 8.230 nan 0.000 0.427 70 P HA 0.136 nan 4.420 nan 0.000 0.270 70 P C -0.950 176.339 177.300 -0.017 0.000 1.223 70 P CA -0.302 62.787 63.100 -0.018 0.000 0.785 70 P CB 0.446 32.137 31.700 -0.016 0.000 0.923 71 R N 0.778 121.263 120.500 -0.025 0.000 2.490 71 R HA 0.145 4.484 4.340 -0.003 0.000 0.280 71 R C 1.611 177.911 176.300 -0.001 0.000 1.077 71 R CA -0.087 56.006 56.100 -0.012 0.000 1.065 71 R CB 0.183 30.474 30.300 -0.015 0.000 1.003 71 R HN 0.467 nan 8.270 nan 0.000 0.470 72 S N 1.943 117.651 115.700 0.013 0.000 2.348 72 S HA -0.119 4.349 4.470 -0.003 0.000 0.221 72 S C 1.958 176.591 174.600 0.055 0.000 1.033 72 S CA 1.774 59.989 58.200 0.024 0.000 1.010 72 S CB -0.277 62.932 63.200 0.015 0.000 0.891 72 S HN 0.834 nan 8.310 nan 0.000 0.442 73 G N 1.571 110.410 108.800 0.064 0.000 2.404 73 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.215 73 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.215 73 G C 1.445 176.426 174.900 0.134 0.000 1.174 73 G CA 0.779 45.945 45.100 0.109 0.000 0.780 73 G HN 0.498 nan 8.290 nan 0.000 0.537 74 L N 0.777 122.052 121.223 0.087 0.000 2.043 74 L HA -0.084 4.254 4.340 -0.003 0.000 0.212 74 L C 3.139 179.989 176.870 -0.033 0.000 1.075 74 L CA 1.297 56.153 54.840 0.027 0.000 0.752 74 L CB -0.712 41.268 42.059 -0.131 0.000 0.891 74 L HN 0.360 nan 8.230 nan 0.000 0.432 75 G N -1.365 107.415 108.800 -0.032 0.000 2.414 75 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.215 75 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.215 75 G C 1.368 176.241 174.900 -0.045 0.000 1.188 75 G CA 0.980 46.043 45.100 -0.061 0.000 0.783 75 G HN 0.424 nan 8.290 nan 0.000 0.537 76 H N 0.481 119.507 119.070 -0.073 0.000 2.307 76 H HA 0.098 4.653 4.556 -0.002 0.000 0.303 76 H C 2.367 177.622 175.328 -0.121 0.000 1.073 76 H CA 2.023 58.022 56.048 -0.083 0.000 1.338 76 H CB -0.093 29.633 29.762 -0.060 0.000 1.389 76 H HN 0.340 nan 8.280 nan 0.000 0.503 77 K N -1.373 118.828 120.400 -0.332 0.000 2.186 77 K HA -0.044 4.274 4.320 -0.003 0.000 0.202 77 K C 0.927 177.138 176.600 -0.649 0.000 1.052 77 K CA 0.972 56.932 56.287 -0.545 0.000 0.965 77 K CB 0.268 32.508 32.500 -0.434 0.000 0.746 77 K HN 0.491 nan 8.250 nan 0.000 0.457 78 H N -1.827 117.150 119.070 -0.154 0.000 3.058 78 H HA 0.188 4.742 4.556 -0.003 0.000 0.266 78 H C 0.624 175.824 175.328 -0.212 0.000 1.135 78 H CA 0.569 56.535 56.048 -0.136 0.000 1.174 78 H CB 1.459 31.149 29.762 -0.120 0.000 1.581 78 H HN 0.405 nan 8.280 nan 0.000 0.553 79 G N 2.121 110.819 108.800 -0.169 0.000 2.225 79 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.267 79 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.267 79 G C -0.019 174.689 174.900 -0.320 0.000 1.024 79 G CA 0.118 45.069 45.100 -0.248 0.000 0.784 79 G HN 0.214 nan 8.290 nan 0.000 0.507 80 I N 1.139 121.521 120.570 -0.313 0.000 2.330 80 I HA 0.528 4.696 4.170 -0.003 0.000 0.286 80 I C 0.898 176.868 176.117 -0.245 0.000 1.025 80 I CA -0.890 60.188 61.300 -0.370 0.000 1.197 80 I CB 0.561 38.171 38.000 -0.650 0.000 1.358 80 I HN 0.265 nan 8.210 nan 0.000 0.467 81 V N 5.462 125.262 119.914 -0.189 0.000 3.204 81 V HA 0.643 4.761 4.120 -0.003 0.000 0.308 81 V C -0.511 175.615 176.094 0.054 0.000 1.324 81 V CA -0.995 61.263 62.300 -0.069 0.000 1.042 81 V CB 2.191 33.969 31.823 -0.075 0.000 1.167 81 V HN 0.357 nan 8.190 nan 0.000 0.478 82 L N 0.644 121.946 121.223 0.130 0.000 2.309 82 L HA 0.613 4.951 4.340 -0.003 0.000 0.282 82 L C 1.631 178.648 176.870 0.244 0.000 1.036 82 L CA -0.005 54.919 54.840 0.141 0.000 0.806 82 L CB 1.616 43.714 42.059 0.065 0.000 1.220 82 L HN 0.938 nan 8.230 nan 0.000 0.429 83 G N 1.362 110.263 108.800 0.169 0.000 2.443 83 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.219 83 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.219 83 G C 0.944 175.787 174.900 -0.095 0.000 1.131 83 G CA 0.443 45.551 45.100 0.014 0.000 0.775 83 G HN 0.777 nan 8.290 nan 0.000 0.547 84 N N 0.542 119.221 118.700 -0.036 0.000 2.270 84 N HA 0.127 4.866 4.740 -0.003 0.000 0.198 84 N C 1.417 176.919 175.510 -0.014 0.000 1.117 84 N CA 0.317 53.337 53.050 -0.049 0.000 0.845 84 N CB 0.263 38.720 38.487 -0.051 0.000 0.980 84 N HN 0.399 nan 8.380 nan 0.000 0.486 85 L N -2.477 118.769 121.223 0.037 0.000 3.153 85 L HA -0.273 4.066 4.340 -0.003 0.000 0.369 85 L C -0.551 176.339 176.870 0.034 0.000 3.110 85 L CA 1.501 56.382 54.840 0.068 0.000 2.423 85 L CB -1.451 40.641 42.059 0.055 0.000 2.474 85 L HN 0.096 nan 8.230 nan 0.000 0.797 86 V N -0.118 119.799 119.914 0.006 0.000 2.623 86 V HA 0.712 4.831 4.120 -0.003 0.000 0.304 86 V C 0.459 176.536 176.094 -0.029 0.000 1.054 86 V CA 0.020 62.313 62.300 -0.011 0.000 0.882 86 V CB 1.569 33.386 31.823 -0.011 0.000 1.002 86 V HN 0.286 nan 8.190 nan 0.000 0.424 87 G N 3.043 111.817 108.800 -0.042 0.000 2.420 87 G HA2 0.605 4.563 3.960 -0.003 0.000 0.284 87 G HA3 0.605 4.563 3.960 -0.003 0.000 0.284 87 G C -1.279 173.578 174.900 -0.073 0.000 1.177 87 G CA -0.375 44.687 45.100 -0.064 0.000 0.841 87 G HN 0.571 nan 8.290 nan 0.000 0.527 88 L N 2.395 123.569 121.223 -0.083 0.000 2.356 88 L HA 0.579 4.917 4.340 -0.003 0.000 0.277 88 L C -0.897 175.912 176.870 -0.101 0.000 0.996 88 L CA -0.876 53.918 54.840 -0.077 0.000 0.822 88 L CB 1.660 43.688 42.059 -0.053 0.000 1.256 88 L HN 0.292 nan 8.230 nan 0.000 0.413 89 I N 4.212 124.734 120.570 -0.080 0.000 2.354 89 I HA 0.334 4.502 4.170 -0.003 0.000 0.286 89 I C -0.298 175.841 176.117 0.035 0.000 1.007 89 I CA -0.579 60.690 61.300 -0.051 0.000 1.167 89 I CB 0.966 38.961 38.000 -0.009 0.000 1.320 89 I HN 0.525 nan 8.210 nan 0.000 0.458 90 D N 3.265 123.703 120.400 0.063 0.000 2.357 90 D HA 0.068 4.706 4.640 -0.003 0.000 0.242 90 D C 1.433 177.834 176.300 0.169 0.000 1.153 90 D CA 0.037 54.098 54.000 0.103 0.000 0.918 90 D CB 1.242 42.106 40.800 0.106 0.000 1.181 90 D HN 0.582 nan 8.370 nan 0.000 0.435 91 S N 0.440 116.222 115.700 0.138 0.000 2.419 91 S HA -0.212 4.256 4.470 -0.003 0.000 0.235 91 S C 0.723 175.451 174.600 0.214 0.000 1.019 91 S CA 1.121 59.406 58.200 0.143 0.000 0.982 91 S CB -0.170 63.081 63.200 0.084 0.000 0.789 91 S HN 0.479 nan 8.310 nan 0.000 0.490 92 D N -0.931 119.598 120.400 0.215 0.000 2.363 92 D HA 0.127 4.765 4.640 -0.003 0.000 0.214 92 D C -0.008 176.410 176.300 0.197 0.000 1.093 92 D CA -0.564 53.578 54.000 0.236 0.000 0.837 92 D CB -0.801 40.090 40.800 0.152 0.000 0.948 92 D HN 0.615 nan 8.370 nan 0.000 0.507 93 Y N 1.712 122.079 120.300 0.112 0.000 2.496 93 Y HA 0.117 4.665 4.550 -0.003 0.000 0.334 93 Y C 0.714 176.652 175.900 0.064 0.000 1.080 93 Y CA 0.424 58.564 58.100 0.066 0.000 1.355 93 Y CB 0.613 39.108 38.460 0.060 0.000 1.193 93 Y HN -0.141 nan 8.280 nan 0.000 0.523 94 Q N 4.119 123.524 119.800 -0.657 0.000 2.118 94 Q HA 0.245 4.584 4.340 -0.003 0.000 0.219 94 Q C 0.616 176.249 176.000 -0.613 0.000 0.794 94 Q CA -0.205 55.294 55.803 -0.507 0.000 1.035 94 Q CB 1.219 29.713 28.738 -0.408 0.000 1.177 94 Q HN 0.899 nan 8.270 nan 0.000 0.478 95 G N 0.611 108.711 108.800 -1.167 0.000 2.621 95 G HA2 0.097 4.055 3.960 -0.003 0.000 0.271 95 G HA3 0.097 4.055 3.960 -0.003 0.000 0.271 95 G C -0.546 174.204 174.900 -0.249 0.000 1.236 95 G CA -0.368 44.361 45.100 -0.618 0.000 0.958 95 G HN 0.159 nan 8.290 nan 0.000 0.512 96 Q N -0.948 118.859 119.800 0.012 0.000 2.361 96 Q HA 0.155 4.494 4.340 -0.003 0.000 0.276 96 Q C -0.158 175.987 176.000 0.242 0.000 1.022 96 Q CA -0.165 55.701 55.803 0.104 0.000 0.898 96 Q CB 0.347 29.135 28.738 0.083 0.000 1.246 96 Q HN 0.339 nan 8.270 nan 0.000 0.410 97 L N 4.772 126.115 121.223 0.200 0.000 2.361 97 L HA 0.185 4.524 4.340 -0.003 0.000 0.278 97 L C -0.229 176.704 176.870 0.105 0.000 1.113 97 L CA -0.125 54.820 54.840 0.175 0.000 0.849 97 L CB 0.405 42.544 42.059 0.133 0.000 1.155 97 L HN 0.597 nan 8.230 nan 0.000 0.452 98 M N 4.862 124.506 119.600 0.074 0.000 2.456 98 M HA 0.503 4.982 4.480 -0.003 0.000 0.324 98 M C -0.587 175.721 176.300 0.014 0.000 1.124 98 M CA -0.734 54.593 55.300 0.044 0.000 0.959 98 M CB 2.363 34.989 32.600 0.043 0.000 1.692 98 M HN 0.247 nan 8.290 nan 0.000 0.444 99 I N 1.480 122.057 120.570 0.012 0.000 2.355 99 I HA 0.227 4.395 4.170 -0.003 0.000 0.288 99 I C 0.509 176.632 176.117 0.009 0.000 0.999 99 I CA -0.532 60.769 61.300 0.002 0.000 1.163 99 I CB 1.196 39.195 38.000 -0.003 0.000 1.316 99 I HN 0.678 nan 8.210 nan 0.000 0.454 100 S N 6.631 122.336 115.700 0.008 0.000 2.414 100 S HA 0.377 4.846 4.470 -0.003 0.000 0.290 100 S C -0.286 174.347 174.600 0.055 0.000 1.160 100 S CA -0.380 57.833 58.200 0.023 0.000 1.069 100 S CB -0.141 63.062 63.200 0.005 0.000 1.012 100 S HN 0.334 nan 8.310 nan 0.000 0.510 101 V N 7.075 127.029 119.914 0.065 0.000 2.370 101 V HA 0.478 4.597 4.120 -0.003 0.000 0.279 101 V C -0.302 175.891 176.094 0.166 0.000 1.029 101 V CA -0.803 61.544 62.300 0.078 0.000 0.870 101 V CB 0.857 32.700 31.823 0.033 0.000 0.984 101 V HN 0.917 nan 8.190 nan 0.000 0.451 102 W N 5.960 127.232 121.300 -0.046 0.000 2.656 102 W HA 0.513 5.172 4.660 -0.003 0.000 0.327 102 W C -0.393 176.097 176.519 -0.049 0.000 1.041 102 W CA -1.339 55.983 57.345 -0.037 0.000 1.229 102 W CB 1.380 30.821 29.460 -0.032 0.000 1.397 102 W HN 0.520 nan 8.180 nan 0.000 0.479 103 N N 5.266 123.855 118.700 -0.185 0.000 2.469 103 N HA 0.096 4.834 4.740 -0.003 0.000 0.239 103 N C 0.917 175.985 175.510 -0.738 0.000 1.053 103 N CA -0.178 52.648 53.050 -0.373 0.000 0.937 103 N CB 0.540 38.965 38.487 -0.104 0.000 1.163 103 N HN 0.679 nan 8.380 nan 0.000 0.509 104 R N 1.670 121.520 120.500 -1.083 0.000 2.317 104 R HA 0.305 4.644 4.340 -0.003 0.000 0.208 104 R C 0.908 176.920 176.300 -0.479 0.000 0.914 104 R CA -0.243 55.157 56.100 -1.166 0.000 1.060 104 R CB 0.185 29.624 30.300 -1.435 0.000 1.015 104 R HN 0.331 nan 8.270 nan 0.000 0.498 105 G N 0.299 108.899 108.800 -0.334 0.000 2.857 105 G HA2 0.200 4.159 3.960 -0.003 0.000 0.217 105 G HA3 0.200 4.159 3.960 -0.003 0.000 0.217 105 G C -0.290 174.548 174.900 -0.103 0.000 1.357 105 G CA -0.605 44.383 45.100 -0.186 0.000 1.033 105 G HN 0.157 nan 8.290 nan 0.000 0.571 106 Q N -0.371 119.389 119.800 -0.067 0.000 2.189 106 Q HA 0.255 4.593 4.340 -0.003 0.000 0.223 106 Q C -0.759 175.234 176.000 -0.012 0.000 0.828 106 Q CA 0.054 55.837 55.803 -0.033 0.000 0.967 106 Q CB 1.217 29.937 28.738 -0.030 0.000 1.139 106 Q HN 0.375 nan 8.270 nan 0.000 0.497 107 D N -0.105 120.294 120.400 -0.003 0.000 2.278 107 D HA 0.267 4.906 4.640 -0.003 0.000 0.245 107 D C -0.452 175.886 176.300 0.063 0.000 1.052 107 D CA -0.222 53.797 54.000 0.032 0.000 0.834 107 D CB 1.961 42.792 40.800 0.051 0.000 1.194 107 D HN -0.118 nan 8.370 nan 0.000 0.481 108 S N 1.145 116.881 115.700 0.059 0.000 2.573 108 S HA 0.250 4.718 4.470 -0.003 0.000 0.277 108 S C -0.333 174.348 174.600 0.134 0.000 1.346 108 S CA -0.042 58.205 58.200 0.077 0.000 1.034 108 S CB 0.299 63.522 63.200 0.039 0.000 0.879 108 S HN 0.382 nan 8.310 nan 0.000 0.528 109 F N 1.107 121.044 119.950 -0.021 0.000 2.574 109 F HA 0.358 4.884 4.527 -0.002 0.000 0.313 109 F C -0.468 175.309 175.800 -0.038 0.000 1.130 109 F CA -0.387 57.592 58.000 -0.036 0.000 0.936 109 F CB 1.583 40.555 39.000 -0.047 0.000 1.219 109 F HN 0.398 nan 8.300 nan 0.000 0.445 110 T N 7.112 121.395 114.554 -0.452 0.000 2.758 110 T HA 0.494 4.843 4.350 -0.003 0.000 0.285 110 T C -0.012 174.533 174.700 -0.259 0.000 0.981 110 T CA -0.342 61.615 62.100 -0.238 0.000 0.965 110 T CB 0.683 69.423 68.868 -0.213 0.000 0.927 110 T HN 0.368 nan 8.240 nan 0.000 0.448 111 I N 4.194 124.795 120.570 0.052 0.000 2.379 111 I HA 0.133 4.302 4.170 -0.003 0.000 0.290 111 I C 0.712 176.826 176.117 -0.005 0.000 1.063 111 I CA -0.612 60.756 61.300 0.114 0.000 1.351 111 I CB 0.499 38.579 38.000 0.133 0.000 1.410 111 I HN 0.329 nan 8.210 nan 0.000 0.505 112 Q N 7.562 127.340 119.800 -0.037 0.000 2.299 112 Q HA 0.352 4.691 4.340 -0.003 0.000 0.246 112 Q C -2.265 173.703 176.000 -0.054 0.000 0.935 112 Q CA -2.012 53.759 55.803 -0.053 0.000 0.887 112 Q CB 0.645 29.343 28.738 -0.067 0.000 1.223 112 Q HN 0.298 nan 8.270 nan 0.000 0.439 113 P HA -0.000 nan 4.420 nan 0.000 0.264 113 P C 0.578 177.810 177.300 -0.112 0.000 1.193 113 P CA 1.043 64.108 63.100 -0.059 0.000 0.763 113 P CB 0.349 32.054 31.700 0.010 0.000 0.810 114 G N 1.644 110.247 108.800 -0.328 0.000 2.205 114 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.261 114 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.261 114 G C 0.245 174.953 174.900 -0.319 0.000 0.980 114 G CA -0.014 44.773 45.100 -0.523 0.000 0.632 114 G HN 0.621 nan 8.290 nan 0.000 0.533 115 E N 0.868 120.952 120.200 -0.192 0.000 2.360 115 E HA 0.381 4.729 4.350 -0.003 0.000 0.269 115 E C 0.732 177.268 176.600 -0.106 0.000 1.022 115 E CA -0.705 55.635 56.400 -0.101 0.000 0.887 115 E CB 0.294 29.974 29.700 -0.034 0.000 0.990 115 E HN 0.391 nan 8.360 nan 0.000 0.426 116 R N 4.219 124.680 120.500 -0.065 0.000 2.421 116 R HA 0.080 4.418 4.340 -0.003 0.000 0.305 116 R C 0.769 177.045 176.300 -0.040 0.000 1.039 116 R CA 0.399 56.468 56.100 -0.053 0.000 1.003 116 R CB 0.075 30.358 30.300 -0.027 0.000 0.959 116 R HN 0.597 nan 8.270 nan 0.000 0.427 117 I N -1.636 118.904 120.570 -0.050 0.000 4.557 117 I HA 0.461 4.630 4.170 -0.003 0.000 0.333 117 I C 0.124 176.210 176.117 -0.051 0.000 1.332 117 I CA -0.328 60.941 61.300 -0.052 0.000 1.240 117 I CB 0.937 38.910 38.000 -0.045 0.000 1.312 117 I HN 0.443 nan 8.210 nan 0.000 0.457 118 A N 1.631 124.427 122.820 -0.040 0.000 2.581 118 A HA 0.760 5.079 4.320 -0.003 0.000 0.290 118 A C -1.609 175.958 177.584 -0.029 0.000 1.119 118 A CA -0.609 51.408 52.037 -0.034 0.000 0.670 118 A CB 1.321 20.302 19.000 -0.031 0.000 1.280 118 A HN 0.365 nan 8.150 nan 0.000 0.425 119 Q N -0.279 119.505 119.800 -0.028 0.000 2.451 119 Q HA 0.827 5.166 4.340 -0.003 0.000 0.281 119 Q C -1.039 174.933 176.000 -0.046 0.000 1.099 119 Q CA -0.787 55.000 55.803 -0.026 0.000 0.806 119 Q CB 2.195 30.929 28.738 -0.007 0.000 1.419 119 Q HN 0.841 nan 8.270 nan 0.000 0.427 120 M N 3.141 122.705 119.600 -0.060 0.000 2.326 120 M HA 0.565 5.043 4.480 -0.003 0.000 0.306 120 M C -1.660 174.564 176.300 -0.127 0.000 1.054 120 M CA -0.891 54.328 55.300 -0.135 0.000 0.922 120 M CB 1.852 34.345 32.600 -0.179 0.000 1.632 120 M HN 0.852 nan 8.290 nan 0.000 0.436 121 I N 0.116 120.581 120.570 -0.176 0.000 2.648 121 I HA 0.620 4.789 4.170 -0.003 0.000 0.304 121 I C -1.758 174.187 176.117 -0.286 0.000 1.009 121 I CA -0.723 60.526 61.300 -0.086 0.000 1.114 121 I CB 1.785 39.785 38.000 0.000 0.000 1.293 121 I HN 0.590 nan 8.210 nan 0.000 0.449 122 F N 4.711 124.710 119.950 0.081 0.000 2.411 122 F HA 0.616 5.142 4.527 -0.002 0.000 0.352 122 F C 0.112 175.934 175.800 0.037 0.000 1.123 122 F CA -0.738 57.298 58.000 0.060 0.000 1.044 122 F CB 1.975 41.018 39.000 0.072 0.000 1.135 122 F HN 0.402 nan 8.300 nan 0.000 0.461 123 V N 1.721 121.725 119.914 0.150 0.000 2.823 123 V HA 0.725 4.844 4.120 -0.003 0.000 0.312 123 V C -2.738 173.404 176.094 0.081 0.000 1.072 123 V CA -2.927 59.428 62.300 0.091 0.000 0.937 123 V CB 1.851 33.700 31.823 0.043 0.000 1.013 123 V HN 0.430 nan 8.190 nan 0.000 0.430 124 P HA 0.347 nan 4.420 nan 0.000 0.271 124 P C -0.508 176.808 177.300 0.028 0.000 1.218 124 P CA 0.103 63.226 63.100 0.040 0.000 0.780 124 P CB 1.429 33.144 31.700 0.025 0.000 0.901 125 V N 0.238 120.166 119.914 0.023 0.000 3.040 125 V HA 0.685 4.803 4.120 -0.003 0.000 0.312 125 V C -0.586 175.508 176.094 0.001 0.000 1.115 125 V CA -1.051 61.256 62.300 0.012 0.000 0.998 125 V CB 2.096 33.929 31.823 0.016 0.000 1.042 125 V HN 0.246 nan 8.190 nan 0.000 0.433 126 V N 2.327 122.235 119.914 -0.011 0.000 2.604 126 V HA 0.499 4.617 4.120 -0.003 0.000 0.305 126 V C -0.340 175.728 176.094 -0.043 0.000 1.043 126 V CA -0.467 61.817 62.300 -0.026 0.000 0.888 126 V CB 1.765 33.569 31.823 -0.031 0.000 0.995 126 V HN 1.034 nan 8.190 nan 0.000 0.429 127 Q N 2.671 122.438 119.800 -0.055 0.000 2.278 127 Q HA 0.672 5.011 4.340 -0.003 0.000 0.257 127 Q C -0.026 175.886 176.000 -0.148 0.000 0.928 127 Q CA -0.430 55.322 55.803 -0.085 0.000 0.932 127 Q CB 1.843 30.544 28.738 -0.061 0.000 1.221 127 Q HN 0.900 nan 8.270 nan 0.000 0.434 128 A N 2.851 125.524 122.820 -0.245 0.000 2.440 128 A HA 0.078 4.396 4.320 -0.003 0.000 0.251 128 A C -0.163 177.144 177.584 -0.462 0.000 1.089 128 A CA -0.168 51.614 52.037 -0.426 0.000 0.779 128 A CB 0.276 18.823 19.000 -0.755 0.000 1.022 128 A HN 0.777 nan 8.150 nan 0.000 0.492 129 E N 3.204 123.205 120.200 -0.331 0.000 2.035 129 E HA 0.378 4.727 4.350 -0.003 0.000 0.271 129 E C -1.339 175.161 176.600 -0.166 0.000 0.953 129 E CA -0.304 55.972 56.400 -0.207 0.000 0.777 129 E CB 0.286 29.934 29.700 -0.087 0.000 1.104 129 E HN 0.544 nan 8.360 nan 0.000 0.408 130 F N 3.279 123.244 119.950 0.024 0.000 2.471 130 F HA 0.105 4.631 4.527 -0.001 0.000 0.353 130 F C 0.945 176.764 175.800 0.032 0.000 1.113 130 F CA -0.346 57.673 58.000 0.032 0.000 1.262 130 F CB 0.648 39.668 39.000 0.032 0.000 1.146 130 F HN 0.463 nan 8.300 nan 0.000 0.578 131 N N 3.974 122.832 118.700 0.262 0.000 2.518 131 N HA 0.243 4.982 4.740 -0.003 0.000 0.254 131 N C -1.445 174.152 175.510 0.146 0.000 0.979 131 N CA -0.649 52.496 53.050 0.158 0.000 0.930 131 N CB 0.776 39.335 38.487 0.120 0.000 1.152 131 N HN 0.468 nan 8.380 nan 0.000 0.505 132 L N 5.242 126.523 121.223 0.097 0.000 2.418 132 L HA 0.388 4.727 4.340 -0.003 0.000 0.274 132 L C -0.491 176.393 176.870 0.024 0.000 1.135 132 L CA -0.103 54.764 54.840 0.045 0.000 0.870 132 L CB 0.314 42.383 42.059 0.017 0.000 1.154 132 L HN 0.388 nan 8.230 nan 0.000 0.462 133 V N 2.005 121.915 119.914 -0.007 0.000 3.046 133 V HA 0.685 4.803 4.120 -0.003 0.000 0.316 133 V C 0.044 176.059 176.094 -0.132 0.000 1.104 133 V CA -0.584 61.689 62.300 -0.046 0.000 1.006 133 V CB 1.948 33.765 31.823 -0.010 0.000 1.058 133 V HN 0.725 nan 8.190 nan 0.000 0.440 134 E N 0.653 120.776 120.200 -0.128 0.000 2.538 134 E HA 0.351 4.699 4.350 -0.003 0.000 0.207 134 E C -0.549 175.933 176.600 -0.197 0.000 1.002 134 E CA 0.178 56.486 56.400 -0.154 0.000 0.952 134 E CB 0.500 30.145 29.700 -0.093 0.000 1.031 134 E HN 0.868 nan 8.360 nan 0.000 0.476 135 D N -0.918 119.342 120.400 -0.234 0.000 2.745 135 D HA 0.139 4.778 4.640 -0.003 0.000 0.221 135 D C -1.028 175.152 176.300 -0.200 0.000 1.237 135 D CA -0.601 53.254 54.000 -0.242 0.000 0.781 135 D CB 0.450 41.191 40.800 -0.099 0.000 1.575 135 D HN -0.163 nan 8.370 nan 0.000 0.482 136 F N 0.000 119.952 119.950 0.004 0.000 2.286 136 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 136 F CA 0.000 58.005 58.000 0.008 0.000 1.383 136 F CB 0.000 39.005 39.000 0.009 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574