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 2d7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PXPRTFDYLL XEGMTVKAGC RVRVPFGKQX ERIGIVVSVX DATA SEQUENCE DXSELPLNEX KAXVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILL 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 P HA 0.080 nan 4.420 nan 0.000 0.212 2 P C 0.050 177.321 177.300 -0.049 0.000 1.179 2 P CA 1.090 64.179 63.100 -0.019 0.000 0.898 2 P CB -0.334 31.362 31.700 -0.007 0.000 0.775 3 V N -1.133 118.740 119.914 -0.069 0.000 2.530 3 V HA 0.694 4.814 4.120 0.000 0.000 0.282 3 V C -0.024 175.876 176.094 -0.323 0.000 1.048 3 V CA -1.052 61.138 62.300 -0.183 0.000 0.997 3 V CB 0.427 32.131 31.823 -0.198 0.000 0.987 3 V HN 0.414 nan 8.190 nan 0.000 0.477 4 A N 4.504 127.121 122.820 -0.340 0.000 2.287 4 A HA 0.636 4.956 4.320 0.000 0.000 0.317 4 A C -0.271 177.076 177.584 -0.394 0.000 1.220 4 A CA -0.642 51.221 52.037 -0.290 0.000 0.835 4 A CB 0.355 19.281 19.000 -0.124 0.000 1.180 4 A HN 0.973 nan 8.150 nan 0.000 0.500 5 H N 2.396 121.475 119.070 0.015 0.000 2.705 5 H HA 0.377 4.934 4.556 0.000 0.000 0.291 5 H C -0.585 174.753 175.328 0.015 0.000 1.085 5 H CA -0.075 55.984 56.048 0.018 0.000 1.357 5 H CB 0.884 30.659 29.762 0.022 0.000 1.419 5 H HN 0.324 nan 8.280 nan 0.000 0.462 6 V N 2.281 122.235 119.914 0.068 0.000 2.581 6 V HA 0.484 4.604 4.120 0.000 0.000 0.303 6 V C 0.470 176.591 176.094 0.044 0.000 1.041 6 V CA -1.027 61.298 62.300 0.042 0.000 0.907 6 V CB 1.742 33.571 31.823 0.009 0.000 0.994 6 V HN 0.868 nan 8.190 nan 0.000 0.442 7 A N 5.333 128.174 122.820 0.034 0.000 2.301 7 A HA 0.808 5.129 4.320 0.000 0.000 0.298 7 A C -0.706 176.884 177.584 0.010 0.000 1.185 7 A CA -0.321 51.731 52.037 0.025 0.000 0.830 7 A CB 0.317 19.331 19.000 0.024 0.000 1.112 7 A HN 0.789 nan 8.150 nan 0.000 0.508 8 L N 2.629 123.854 121.223 0.003 0.000 2.354 8 L HA 0.417 4.757 4.340 0.000 0.000 0.269 8 L C -2.156 174.702 176.870 -0.019 0.000 1.005 8 L CA -2.087 52.747 54.840 -0.009 0.000 0.819 8 L CB 2.223 44.275 42.059 -0.013 0.000 1.311 8 L HN 0.493 nan 8.230 nan 0.000 0.423 9 P HA 0.027 nan 4.420 nan 0.000 0.257 9 P C -0.514 176.755 177.300 -0.051 0.000 1.227 9 P CA -0.229 62.850 63.100 -0.035 0.000 0.981 9 P CB -0.020 31.661 31.700 -0.032 0.000 1.044 10 V N 5.710 125.586 119.914 -0.062 0.000 3.308 10 V HA -0.213 3.907 4.120 0.000 0.000 0.276 10 V C -0.978 175.060 176.094 -0.094 0.000 1.134 10 V CA -0.134 62.114 62.300 -0.087 0.000 1.233 10 V CB -1.569 30.173 31.823 -0.135 0.000 0.732 10 V HN 0.617 nan 8.190 nan 0.000 0.384 14 R N 2.225 122.667 120.500 -0.096 0.000 2.248 14 R HA 0.475 4.816 4.340 0.000 0.000 0.337 14 R C 0.324 176.492 176.300 -0.220 0.000 1.085 14 R CA 0.301 56.309 56.100 -0.153 0.000 0.934 14 R CB 0.601 30.807 30.300 -0.157 0.000 1.034 14 R HN 0.570 nan 8.270 nan 0.000 0.465 15 T N -0.346 114.076 114.554 -0.222 0.000 2.927 15 T HA 0.564 4.915 4.350 0.000 0.000 0.286 15 T C -0.221 174.269 174.700 -0.351 0.000 1.040 15 T CA -0.712 61.271 62.100 -0.195 0.000 1.010 15 T CB 1.083 69.975 68.868 0.040 0.000 1.177 15 T HN 0.178 nan 8.240 nan 0.000 0.546 16 F N 0.945 120.991 119.950 0.161 0.000 2.421 16 F HA 0.430 4.957 4.527 0.000 0.000 0.337 16 F C 0.355 176.305 175.800 0.249 0.000 1.105 16 F CA -1.056 57.063 58.000 0.199 0.000 1.049 16 F CB 1.163 40.369 39.000 0.343 0.000 1.139 16 F HN 0.477 nan 8.300 nan 0.000 0.479 17 D N 2.783 123.329 120.400 0.244 0.000 2.198 17 D HA 0.305 4.945 4.640 0.000 0.000 0.245 17 D C -1.048 175.290 176.300 0.063 0.000 1.079 17 D CA -0.108 53.994 54.000 0.170 0.000 0.854 17 D CB 1.683 42.507 40.800 0.040 0.000 1.148 17 D HN 0.355 nan 8.370 nan 0.000 0.456 18 Y N 0.067 120.421 120.300 0.089 0.000 2.553 18 Y HA 0.286 4.836 4.550 0.000 0.000 0.347 18 Y C -0.190 175.741 175.900 0.053 0.000 1.019 18 Y CA -1.247 56.895 58.100 0.071 0.000 1.032 18 Y CB 1.732 40.240 38.460 0.080 0.000 1.284 18 Y HN 0.231 nan 8.280 nan 0.000 0.466 19 L N 2.852 124.178 121.223 0.172 0.000 2.371 19 L HA 0.441 4.781 4.340 0.000 0.000 0.272 19 L C -0.716 176.222 176.870 0.113 0.000 1.124 19 L CA 0.142 55.047 54.840 0.108 0.000 0.816 19 L CB 0.213 42.312 42.059 0.066 0.000 1.129 19 L HN 0.680 nan 8.230 nan 0.000 0.448 23 G N 3.869 112.678 108.800 0.015 0.000 2.163 23 G HA2 -0.247 3.713 3.960 0.000 0.000 0.213 23 G HA3 -0.247 3.713 3.960 0.000 0.000 0.213 23 G C -0.059 174.849 174.900 0.013 0.000 0.991 23 G CA 0.209 45.316 45.100 0.013 0.000 0.653 23 G HN 0.439 nan 8.290 nan 0.000 0.518 24 M N 1.725 121.334 119.600 0.016 0.000 2.205 24 M HA 0.669 5.149 4.480 0.000 0.000 0.344 24 M C -0.323 175.986 176.300 0.016 0.000 1.085 24 M CA -0.289 55.020 55.300 0.016 0.000 1.001 24 M CB 1.836 34.449 32.600 0.021 0.000 1.626 24 M HN 0.125 nan 8.290 nan 0.000 0.442 25 T N 4.651 119.212 114.554 0.011 0.000 2.876 25 T HA 0.802 5.153 4.350 0.000 0.000 0.289 25 T C -1.529 173.173 174.700 0.003 0.000 1.014 25 T CA -0.547 61.558 62.100 0.008 0.000 0.986 25 T CB 1.156 70.027 68.868 0.005 0.000 1.021 25 T HN 0.688 nan 8.240 nan 0.000 0.458 26 V N 2.204 122.118 119.914 0.001 0.000 3.087 26 V HA 0.922 5.042 4.120 0.000 0.000 0.306 26 V C -1.328 174.751 176.094 -0.025 0.000 1.187 26 V CA -1.253 61.041 62.300 -0.010 0.000 0.999 26 V CB 1.942 33.765 31.823 0.000 0.000 1.049 26 V HN 1.104 nan 8.190 nan 0.000 0.431 27 K N 2.628 122.996 120.400 -0.054 0.000 2.395 27 K HA 0.956 5.277 4.320 0.000 0.000 0.245 27 K C -0.066 176.438 176.600 -0.160 0.000 1.017 27 K CA -0.353 55.882 56.287 -0.088 0.000 0.852 27 K CB 2.104 34.550 32.500 -0.090 0.000 1.311 27 K HN 1.662 nan 8.250 nan 0.000 0.452 28 A N 0.279 122.963 122.820 -0.227 0.000 2.587 28 A HA 0.348 4.668 4.320 0.000 0.000 0.233 28 A C 1.282 178.460 177.584 -0.678 0.000 1.049 28 A CA 1.115 52.893 52.037 -0.432 0.000 0.754 28 A CB -1.412 17.305 19.000 -0.473 0.000 0.977 28 A HN 1.539 nan 8.150 nan 0.000 0.509 29 G N 0.263 108.549 108.800 -0.857 0.000 2.176 29 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 29 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 29 G C 0.192 175.086 174.900 -0.010 0.000 0.979 29 G CA 0.172 44.915 45.100 -0.594 0.000 0.641 29 G HN 1.267 nan 8.290 nan 0.000 0.530 30 C N 1.725 120.984 119.300 -0.068 0.000 2.319 30 C HA 0.695 5.156 4.460 0.000 0.000 0.335 30 C C 1.028 176.057 174.990 0.065 0.000 1.274 30 C CA -1.093 57.929 59.018 0.008 0.000 1.806 30 C CB 0.687 28.409 27.740 -0.031 0.000 2.329 30 C HN 0.506 nan 8.230 nan 0.000 0.524 31 R N 1.719 122.272 120.500 0.089 0.000 2.543 31 R HA 0.564 4.904 4.340 0.000 0.000 0.277 31 R C -0.361 175.981 176.300 0.071 0.000 1.074 31 R CA -0.137 56.035 56.100 0.120 0.000 1.076 31 R CB 0.528 30.898 30.300 0.118 0.000 0.993 31 R HN 0.702 nan 8.270 nan 0.000 0.459 32 V N -0.687 119.270 119.914 0.073 0.000 2.971 32 V HA 0.512 4.632 4.120 0.000 0.000 0.309 32 V C -0.633 175.462 176.094 0.003 0.000 1.130 32 V CA -1.299 61.019 62.300 0.030 0.000 0.964 32 V CB 2.022 33.858 31.823 0.022 0.000 1.029 32 V HN 0.797 nan 8.190 nan 0.000 0.427 33 R N 2.506 122.996 120.500 -0.016 0.000 2.221 33 R HA 0.793 5.133 4.340 0.000 0.000 0.327 33 R C -0.682 175.577 176.300 -0.069 0.000 1.033 33 R CA -0.154 55.923 56.100 -0.038 0.000 0.887 33 R CB 1.420 31.707 30.300 -0.023 0.000 1.057 33 R HN 1.269 nan 8.270 nan 0.000 0.455 34 V N 1.568 121.406 119.914 -0.127 0.000 3.130 34 V HA 0.714 4.834 4.120 0.000 0.000 0.310 34 V C -2.676 173.352 176.094 -0.108 0.000 1.158 34 V CA -2.646 59.526 62.300 -0.214 0.000 1.029 34 V CB 1.982 33.403 31.823 -0.670 0.000 1.057 34 V HN 0.739 nan 8.190 nan 0.000 0.436 35 P HA 0.311 nan 4.420 nan 0.000 0.271 35 P C -1.374 176.074 177.300 0.247 0.000 1.218 35 P CA 0.185 63.380 63.100 0.158 0.000 0.780 35 P CB 0.724 32.549 31.700 0.209 0.000 0.901 36 F N 1.902 121.878 119.950 0.044 0.000 2.659 36 F HA 0.482 5.009 4.527 0.000 0.000 0.342 36 F C 0.624 176.439 175.800 0.025 0.000 1.168 36 F CA 0.492 58.506 58.000 0.025 0.000 1.003 36 F CB 1.194 40.158 39.000 -0.061 0.000 1.267 36 F HN 0.756 nan 8.300 nan 0.000 0.463 37 G N 4.817 113.536 108.800 -0.134 0.000 2.726 37 G HA2 -0.364 3.596 3.960 0.000 0.000 0.261 37 G HA3 -0.364 3.596 3.960 0.000 0.000 0.261 37 G C 0.264 175.188 174.900 0.040 0.000 1.352 37 G CA 0.034 45.102 45.100 -0.053 0.000 0.906 37 G HN 0.903 nan 8.290 nan 0.000 0.566 38 K N 0.196 120.617 120.400 0.035 0.000 2.878 38 K HA 0.109 4.429 4.320 0.000 0.000 0.242 38 K C 0.901 177.534 176.600 0.056 0.000 0.985 38 K CA 0.721 57.031 56.287 0.038 0.000 1.168 38 K CB -0.320 32.196 32.500 0.027 0.000 0.993 38 K HN 0.523 nan 8.250 nan 0.000 0.476 42 R N 0.374 120.833 120.500 -0.069 0.000 2.664 42 R HA 0.504 4.844 4.340 0.000 0.000 0.266 42 R C -0.701 175.529 176.300 -0.117 0.000 1.046 42 R CA -0.624 55.392 56.100 -0.141 0.000 0.885 42 R CB 1.646 31.783 30.300 -0.272 0.000 1.254 42 R HN 0.424 nan 8.270 nan 0.000 0.465 43 I N 1.181 121.671 120.570 -0.133 0.000 2.472 43 I HA 0.538 4.709 4.170 0.000 0.000 0.290 43 I C 0.762 176.867 176.117 -0.021 0.000 1.016 43 I CA -0.085 61.175 61.300 -0.067 0.000 1.348 43 I CB 1.607 39.575 38.000 -0.054 0.000 1.417 43 I HN 0.710 nan 8.210 nan 0.000 0.521 44 G N 5.827 114.698 108.800 0.119 0.000 2.725 44 G HA2 0.749 4.709 3.960 0.000 0.000 0.288 44 G HA3 0.749 4.709 3.960 0.000 0.000 0.288 44 G C -1.247 173.856 174.900 0.337 0.000 1.399 44 G CA -0.624 44.672 45.100 0.328 0.000 0.859 44 G HN 0.445 nan 8.290 nan 0.000 0.479 45 I N 0.673 121.442 120.570 0.332 0.000 2.433 45 I HA 0.282 4.452 4.170 0.000 0.000 0.292 45 I C -0.059 176.141 176.117 0.138 0.000 1.001 45 I CA -1.059 60.357 61.300 0.192 0.000 1.119 45 I CB 2.172 40.240 38.000 0.115 0.000 1.289 45 I HN 0.054 nan 8.210 nan 0.000 0.438 46 V N 7.214 127.181 119.914 0.088 0.000 2.450 46 V HA -0.015 4.105 4.120 0.000 0.000 0.281 46 V C 1.049 177.176 176.094 0.056 0.000 1.019 46 V CA 0.209 62.547 62.300 0.064 0.000 1.062 46 V CB 1.150 32.982 31.823 0.014 0.000 0.979 46 V HN 0.638 nan 8.190 nan 0.000 0.477 47 V N 3.728 123.721 119.914 0.132 0.000 2.599 47 V HA 0.105 4.225 4.120 0.000 0.000 0.245 47 V C 0.883 177.078 176.094 0.169 0.000 1.046 47 V CA 1.496 63.930 62.300 0.223 0.000 1.065 47 V CB 0.665 32.599 31.823 0.184 0.000 0.703 47 V HN 0.877 nan 8.190 nan 0.000 0.464 48 S N -1.598 114.163 115.700 0.102 0.000 2.567 48 S HA 0.643 5.114 4.470 0.000 0.000 0.270 48 S C -1.268 173.366 174.600 0.057 0.000 1.152 48 S CA -0.451 57.793 58.200 0.073 0.000 0.835 48 S CB 1.849 65.098 63.200 0.082 0.000 1.115 48 S HN -0.052 nan 8.310 nan 0.000 0.459 54 E N 1.479 121.664 120.200 -0.025 0.000 2.038 54 E HA -0.101 4.249 4.350 0.000 0.000 0.195 54 E C 0.125 176.707 176.600 -0.030 0.000 1.000 54 E CA 1.382 57.765 56.400 -0.029 0.000 0.803 54 E CB -0.004 29.673 29.700 -0.039 0.000 0.750 54 E HN 0.540 nan 8.360 nan 0.000 0.448 55 L N 0.518 121.720 121.223 -0.036 0.000 2.400 55 L HA 0.324 4.664 4.340 0.000 0.000 0.264 55 L C -2.113 174.739 176.870 -0.030 0.000 1.061 55 L CA -2.007 52.812 54.840 -0.035 0.000 0.799 55 L CB 0.330 42.361 42.059 -0.046 0.000 1.240 55 L HN -0.026 nan 8.230 nan 0.000 0.461 56 P HA -0.019 nan 4.420 nan 0.000 0.264 56 P C -0.125 177.162 177.300 -0.022 0.000 1.183 56 P CA -0.082 63.006 63.100 -0.021 0.000 0.763 56 P CB 0.263 31.952 31.700 -0.019 0.000 0.807 57 L N 2.489 123.704 121.223 -0.014 0.000 2.798 57 L HA 0.076 4.416 4.340 0.000 0.000 0.254 57 L C 1.533 178.398 176.870 -0.009 0.000 1.176 57 L CA 1.164 55.998 54.840 -0.010 0.000 0.991 57 L CB -1.854 40.203 42.059 -0.003 0.000 1.225 57 L HN 0.495 nan 8.230 nan 0.000 0.420 58 N N -1.293 117.398 118.700 -0.014 0.000 3.170 58 N HA 0.025 4.765 4.740 0.000 0.000 0.235 58 N C 0.815 176.315 175.510 -0.017 0.000 1.037 58 N CA -0.288 52.755 53.050 -0.011 0.000 1.160 58 N CB 0.606 39.087 38.487 -0.009 0.000 1.606 58 N HN 0.350 nan 8.380 nan 0.000 0.580 65 E N -0.729 119.480 120.200 0.014 0.000 2.437 65 E HA 0.504 4.854 4.350 0.000 0.000 0.280 65 E C -1.950 174.657 176.600 0.011 0.000 1.044 65 E CA -0.183 56.225 56.400 0.014 0.000 0.826 65 E CB 2.821 32.527 29.700 0.010 0.000 1.358 65 E HN 0.152 nan 8.360 nan 0.000 0.459 66 V N 3.609 123.530 119.914 0.012 0.000 2.383 66 V HA 0.198 4.318 4.120 0.000 0.000 0.275 66 V C 0.156 176.254 176.094 0.007 0.000 1.036 66 V CA -0.117 62.189 62.300 0.011 0.000 0.889 66 V CB 0.907 32.735 31.823 0.008 0.000 0.985 66 V HN 0.694 nan 8.190 nan 0.000 0.459 67 L N 5.386 126.615 121.223 0.009 0.000 2.558 67 L HA 0.445 4.786 4.340 0.000 0.000 0.225 67 L C 0.386 177.257 176.870 0.001 0.000 1.128 67 L CA 0.773 55.616 54.840 0.006 0.000 0.868 67 L CB -0.284 41.782 42.059 0.011 0.000 1.006 67 L HN 0.657 nan 8.230 nan 0.000 0.454 68 D N -2.358 118.042 120.400 -0.000 0.000 2.896 68 D HA 0.226 4.866 4.640 0.000 0.000 0.241 68 D C 0.681 176.973 176.300 -0.014 0.000 1.188 68 D CA 0.227 54.221 54.000 -0.010 0.000 0.879 68 D CB 2.107 42.898 40.800 -0.014 0.000 1.553 68 D HN -0.087 nan 8.370 nan 0.000 0.515 69 S N 1.319 117.010 115.700 -0.014 0.000 2.395 69 S HA -0.029 4.441 4.470 0.000 0.000 0.225 69 S C 0.747 175.333 174.600 -0.022 0.000 1.027 69 S CA 0.581 58.772 58.200 -0.014 0.000 0.965 69 S CB 0.408 63.602 63.200 -0.009 0.000 0.812 69 S HN 0.345 nan 8.310 nan 0.000 0.482 70 E N 1.862 122.047 120.200 -0.026 0.000 2.244 70 E HA 0.579 4.929 4.350 0.000 0.000 0.266 70 E C -3.109 173.460 176.600 -0.053 0.000 0.914 70 E CA -2.780 53.598 56.400 -0.036 0.000 0.794 70 E CB 1.428 31.116 29.700 -0.020 0.000 1.210 70 E HN 0.037 nan 8.360 nan 0.000 0.414 71 P HA -0.050 nan 4.420 nan 0.000 0.267 71 P C 0.361 177.634 177.300 -0.044 0.000 1.205 71 P CA 0.064 63.109 63.100 -0.091 0.000 0.765 71 P CB 0.834 32.413 31.700 -0.201 0.000 0.828 72 V N 4.232 124.120 119.914 -0.043 0.000 3.141 72 V HA -0.020 4.100 4.120 0.000 0.000 0.265 72 V C -0.003 175.930 176.094 -0.269 0.000 1.126 72 V CA 1.280 63.467 62.300 -0.188 0.000 1.141 72 V CB -0.885 30.750 31.823 -0.314 0.000 0.743 72 V HN 0.252 nan 8.190 nan 0.000 0.492 73 F N 0.263 120.193 119.950 -0.033 0.000 2.458 73 F HA 0.546 5.073 4.527 0.000 0.000 0.330 73 F C 0.831 176.633 175.800 0.002 0.000 1.082 73 F CA -0.762 57.264 58.000 0.043 0.000 0.995 73 F CB 1.168 40.275 39.000 0.179 0.000 1.170 73 F HN -0.274 nan 8.300 nan 0.000 0.478 74 T N 0.465 115.169 114.554 0.251 0.000 2.860 74 T HA 0.039 4.390 4.350 0.000 0.000 0.299 74 T C 0.968 175.794 174.700 0.209 0.000 1.045 74 T CA -0.143 62.072 62.100 0.191 0.000 1.071 74 T CB 0.482 69.463 68.868 0.189 0.000 0.985 74 T HN 0.567 nan 8.240 nan 0.000 0.537 75 H N 0.433 119.584 119.070 0.136 0.000 2.352 75 H HA -0.060 4.497 4.556 0.000 0.000 0.299 75 H C 2.516 177.954 175.328 0.182 0.000 1.097 75 H CA 1.911 58.047 56.048 0.146 0.000 1.311 75 H CB -0.195 29.620 29.762 0.089 0.000 1.377 75 H HN 0.538 nan 8.280 nan 0.000 0.504 76 S N -0.261 115.604 115.700 0.275 0.000 2.344 76 S HA -0.172 4.299 4.470 0.000 0.000 0.217 76 S C 2.385 177.102 174.600 0.195 0.000 1.033 76 S CA 1.505 59.816 58.200 0.186 0.000 1.017 76 S CB -0.669 62.612 63.200 0.135 0.000 0.941 76 S HN 0.189 nan 8.310 nan 0.000 0.430 77 V N 1.866 121.912 119.914 0.219 0.000 2.250 77 V HA -0.254 3.866 4.120 0.000 0.000 0.253 77 V C 2.084 178.338 176.094 0.266 0.000 1.065 77 V CA 2.351 64.798 62.300 0.246 0.000 1.039 77 V CB -1.157 30.852 31.823 0.310 0.000 0.647 77 V HN 0.735 nan 8.190 nan 0.000 0.446 78 W N 1.106 122.455 121.300 0.081 0.000 2.332 78 W HA -0.263 4.397 4.660 0.000 0.000 0.321 78 W C 2.830 179.347 176.519 -0.003 0.000 1.219 78 W CA 2.302 59.620 57.345 -0.045 0.000 1.277 78 W CB -0.368 29.043 29.460 -0.082 0.000 1.161 78 W HN 0.159 nan 8.180 nan 0.000 0.476 79 R N 0.520 121.108 120.500 0.147 0.000 2.113 79 R HA -0.259 4.082 4.340 0.000 0.000 0.244 79 R C 2.561 178.882 176.300 0.034 0.000 1.142 79 R CA 2.097 58.227 56.100 0.050 0.000 0.953 79 R CB -1.078 29.288 30.300 0.109 0.000 0.860 79 R HN 0.272 nan 8.270 nan 0.000 0.438 80 L N 1.107 122.381 121.223 0.084 0.000 1.970 80 L HA -0.220 4.121 4.340 0.000 0.000 0.212 80 L C 2.264 179.241 176.870 0.179 0.000 1.071 80 L CA 1.813 56.744 54.840 0.153 0.000 0.751 80 L CB -0.792 41.348 42.059 0.135 0.000 0.889 80 L HN 0.389 nan 8.230 nan 0.000 0.432 81 L N -0.258 120.991 121.223 0.045 0.000 2.013 81 L HA -0.311 4.029 4.340 0.000 0.000 0.212 81 L C 2.740 179.511 176.870 -0.165 0.000 1.073 81 L CA 1.367 56.178 54.840 -0.048 0.000 0.753 81 L CB -0.525 41.453 42.059 -0.135 0.000 0.890 81 L HN 0.366 nan 8.230 nan 0.000 0.432 82 L N -1.902 119.113 121.223 -0.346 0.000 2.131 82 L HA -0.235 4.105 4.340 0.000 0.000 0.210 82 L C 2.398 179.198 176.870 -0.116 0.000 1.092 82 L CA 1.260 55.878 54.840 -0.370 0.000 0.759 82 L CB -0.668 41.057 42.059 -0.557 0.000 0.903 82 L HN 0.466 nan 8.230 nan 0.000 0.435 83 W N 1.413 122.628 121.300 -0.141 0.000 2.352 83 W HA -0.212 4.448 4.660 0.000 0.000 0.322 83 W C 2.632 179.165 176.519 0.024 0.000 1.208 83 W CA 1.764 59.076 57.345 -0.055 0.000 1.286 83 W CB -0.511 28.917 29.460 -0.055 0.000 1.167 83 W HN 0.066 nan 8.180 nan 0.000 0.469 84 A N 1.097 123.812 122.820 -0.174 0.000 1.958 84 A HA -0.166 4.154 4.320 0.000 0.000 0.221 84 A C 2.149 179.676 177.584 -0.095 0.000 1.178 84 A CA 3.185 55.050 52.037 -0.286 0.000 0.642 84 A CB -1.656 17.429 19.000 0.141 0.000 0.816 84 A HN 0.593 nan 8.150 nan 0.000 0.453 85 A N -0.301 122.477 122.820 -0.070 0.000 1.865 85 A HA -0.258 4.063 4.320 0.000 0.000 0.217 85 A C 2.025 179.548 177.584 -0.101 0.000 1.191 85 A CA 2.021 54.038 52.037 -0.034 0.000 0.623 85 A CB -0.670 18.268 19.000 -0.102 0.000 0.826 85 A HN 0.646 nan 8.150 nan 0.000 0.444 86 D N -2.055 118.241 120.400 -0.174 0.000 2.084 86 D HA -0.189 4.452 4.640 0.000 0.000 0.196 86 D C 1.848 178.024 176.300 -0.208 0.000 0.985 86 D CA 1.550 55.439 54.000 -0.184 0.000 0.826 86 D CB -0.216 40.497 40.800 -0.145 0.000 0.978 86 D HN 0.500 nan 8.370 nan 0.000 0.456 87 Y N -0.084 119.860 120.300 -0.595 0.000 2.181 87 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 87 Y C 1.374 176.886 175.900 -0.646 0.000 1.146 87 Y CA 1.681 59.323 58.100 -0.763 0.000 1.164 87 Y CB -0.212 37.291 38.460 -1.595 0.000 0.982 87 Y HN 0.039 nan 8.280 nan 0.000 0.515 88 Y N -1.118 119.048 120.300 -0.224 0.000 2.468 88 Y HA 0.169 4.719 4.550 0.000 0.000 0.268 88 Y C -0.168 175.395 175.900 -0.562 0.000 1.177 88 Y CA 0.038 57.929 58.100 -0.348 0.000 1.265 88 Y CB -0.199 38.151 38.460 -0.184 0.000 1.103 88 Y HN 0.118 nan 8.280 nan 0.000 0.522 89 H N 0.192 119.006 119.070 -0.427 0.000 2.847 89 H HA -0.174 4.382 4.556 0.000 0.000 0.336 89 H C -1.016 174.043 175.328 -0.447 0.000 1.221 89 H CA 0.076 55.899 56.048 -0.374 0.000 1.162 89 H CB -2.244 27.341 29.762 -0.295 0.000 1.566 89 H HN 0.396 nan 8.280 nan 0.000 0.430 90 H N -0.680 118.420 119.070 0.052 0.000 2.600 90 H HA 0.342 4.898 4.556 0.000 0.000 0.357 90 H C -2.280 173.027 175.328 -0.035 0.000 1.106 90 H CA -2.347 53.707 56.048 0.010 0.000 1.193 90 H CB 1.720 31.485 29.762 0.006 0.000 1.594 90 H HN 0.071 nan 8.280 nan 0.000 0.526 91 P HA -0.016 nan 4.420 nan 0.000 0.266 91 P C 1.402 178.698 177.300 -0.007 0.000 1.215 91 P CA -0.253 62.862 63.100 0.026 0.000 0.763 91 P CB 0.651 32.376 31.700 0.042 0.000 0.806 92 I N 2.899 123.438 120.570 -0.050 0.000 2.181 92 I HA -0.274 3.896 4.170 0.000 0.000 0.247 92 I C 2.224 178.263 176.117 -0.130 0.000 1.081 92 I CA 2.290 63.520 61.300 -0.117 0.000 1.340 92 I CB -2.429 35.487 38.000 -0.140 0.000 1.036 92 I HN 0.439 nan 8.210 nan 0.000 0.417 93 G N 0.900 109.666 108.800 -0.055 0.000 2.459 93 G HA2 -0.329 3.632 3.960 0.000 0.000 0.217 93 G HA3 -0.329 3.632 3.960 0.000 0.000 0.217 93 G C 1.457 176.343 174.900 -0.023 0.000 1.183 93 G CA 1.164 46.235 45.100 -0.049 0.000 0.776 93 G HN 0.430 nan 8.290 nan 0.000 0.552 94 D N 0.387 120.780 120.400 -0.012 0.000 2.106 94 D HA -0.140 4.501 4.640 0.000 0.000 0.191 94 D C 2.713 178.889 176.300 -0.208 0.000 0.997 94 D CA 1.396 55.285 54.000 -0.184 0.000 0.834 94 D CB -0.550 40.138 40.800 -0.187 0.000 0.956 94 D HN 0.169 nan 8.370 nan 0.000 0.448 95 V N 0.856 120.704 119.914 -0.109 0.000 2.255 95 V HA -0.254 3.866 4.120 0.000 0.000 0.247 95 V C 2.910 179.007 176.094 0.006 0.000 1.051 95 V CA 1.579 63.849 62.300 -0.050 0.000 1.018 95 V CB -0.609 31.182 31.823 -0.053 0.000 0.641 95 V HN 0.274 nan 8.190 nan 0.000 0.445 96 L N -1.272 119.896 121.223 -0.092 0.000 1.989 96 L HA -0.217 4.123 4.340 0.000 0.000 0.211 96 L C 2.429 179.384 176.870 0.142 0.000 1.071 96 L CA 2.041 56.847 54.840 -0.056 0.000 0.749 96 L CB -0.638 41.224 42.059 -0.330 0.000 0.890 96 L HN 0.263 nan 8.230 nan 0.000 0.431 97 F N -1.388 118.699 119.950 0.227 0.000 2.259 97 F HA -0.174 4.353 4.527 0.000 0.000 0.298 97 F C 2.558 178.549 175.800 0.318 0.000 1.088 97 F CA 0.600 58.751 58.000 0.251 0.000 1.358 97 F CB -0.272 38.847 39.000 0.199 0.000 1.040 97 F HN 0.134 nan 8.300 nan 0.000 0.505 98 H N -0.457 118.763 119.070 0.249 0.000 2.470 98 H HA 0.093 4.649 4.556 0.000 0.000 0.289 98 H C 2.146 177.548 175.328 0.123 0.000 1.033 98 H CA 0.679 56.815 56.048 0.146 0.000 1.331 98 H CB -0.546 29.268 29.762 0.086 0.000 1.414 98 H HN 0.201 nan 8.280 nan 0.000 0.545 99 A N 0.503 123.491 122.820 0.279 0.000 1.929 99 A HA -0.059 4.261 4.320 0.000 0.000 0.216 99 A C 2.262 179.959 177.584 0.189 0.000 1.176 99 A CA 0.680 52.850 52.037 0.222 0.000 0.628 99 A CB -0.592 18.563 19.000 0.258 0.000 0.816 99 A HN 0.255 nan 8.150 nan 0.000 0.444 100 L N 0.514 121.862 121.223 0.209 0.000 1.978 100 L HA -0.125 4.215 4.340 0.000 0.000 0.218 100 L C -0.565 176.320 176.870 0.025 0.000 1.075 100 L CA 2.603 57.475 54.840 0.053 0.000 0.767 100 L CB -1.532 40.578 42.059 0.085 0.000 0.890 100 L HN 0.159 nan 8.230 nan 0.000 0.434 101 P HA -0.172 nan 4.420 nan 0.000 0.214 101 P C 1.999 179.307 177.300 0.013 0.000 1.163 101 P CA 1.479 64.591 63.100 0.020 0.000 0.889 101 P CB 0.000 31.709 31.700 0.014 0.000 0.790 102 I N -1.634 118.953 120.570 0.029 0.000 2.226 102 I HA -0.210 3.960 4.170 0.000 0.000 0.245 102 I C 2.393 178.525 176.117 0.025 0.000 1.100 102 I CA 1.367 62.683 61.300 0.026 0.000 1.374 102 I CB -1.183 36.840 38.000 0.040 0.000 1.057 102 I HN -0.132 nan 8.210 nan 0.000 0.413 103 L N -0.563 120.680 121.223 0.034 0.000 1.978 103 L HA -0.216 4.124 4.340 0.000 0.000 0.218 103 L C 1.366 178.232 176.870 -0.005 0.000 1.075 103 L CA 1.206 56.059 54.840 0.022 0.000 0.767 103 L CB -0.460 41.599 42.059 0.000 0.000 0.890 103 L HN 0.135 nan 8.230 nan 0.000 0.434 104 L N 0.000 121.208 121.223 -0.025 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 104 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502