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 1f9m_1_B DATA FIRST_RESID 10 DATA SEQUENCE MEAIVGKVTE VNKDTFWPIV KAAGDKPVVL DMFTQWCGPC KAMAPKYEKL DATA SEQUENCE AEEYLDVIFL KLDCNQENKT LAKELGIRVV PTFKILKENS VVGEVTGAKY DATA SEQUENCE DKLLEAIQAA RS 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.304 176.300 0.007 0.000 1.140 10 M CA 0.000 55.304 55.300 0.006 0.000 0.988 10 M CB 0.000 32.604 32.600 0.006 0.000 1.302 11 E N 1.316 121.521 120.200 0.009 0.000 2.390 11 E HA 0.560 4.910 4.350 -0.000 0.000 0.261 11 E C -0.370 176.237 176.600 0.012 0.000 1.076 11 E CA -0.176 56.230 56.400 0.010 0.000 0.905 11 E CB 1.246 30.953 29.700 0.011 0.000 0.984 11 E HN 0.608 nan 8.360 nan 0.000 0.427 12 A N 3.591 126.419 122.820 0.012 0.000 2.328 12 A HA 0.189 4.508 4.320 -0.000 0.000 0.284 12 A C 0.522 178.119 177.584 0.020 0.000 1.160 12 A CA -0.196 51.850 52.037 0.015 0.000 0.818 12 A CB 0.372 19.381 19.000 0.014 0.000 1.087 12 A HN 0.857 nan 8.150 nan 0.000 0.504 13 I N 3.020 123.605 120.570 0.025 0.000 3.035 13 I HA 0.018 4.188 4.170 -0.000 0.000 0.271 13 I C 0.791 176.937 176.117 0.048 0.000 1.190 13 I CA 0.451 61.771 61.300 0.034 0.000 1.472 13 I CB 0.208 38.226 38.000 0.030 0.000 1.116 13 I HN 0.585 nan 8.210 nan 0.000 0.443 14 V N 0.105 120.048 119.914 0.048 0.000 3.237 14 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 14 V C 1.305 177.433 176.094 0.057 0.000 1.096 14 V CA 0.121 62.464 62.300 0.071 0.000 1.130 14 V CB 0.166 32.028 31.823 0.066 0.000 1.048 14 V HN 0.584 nan 8.190 nan 0.000 0.484 15 G N 0.387 109.227 108.800 0.067 0.000 2.176 15 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 15 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 15 G C 0.086 174.979 174.900 -0.012 0.000 0.979 15 G CA 0.534 45.644 45.100 0.016 0.000 0.641 15 G HN 1.444 nan 8.290 nan 0.000 0.530 16 K N -1.149 119.260 120.400 0.014 0.000 2.533 16 K HA 0.717 5.037 4.320 -0.000 0.000 0.284 16 K C -1.220 175.399 176.600 0.032 0.000 1.025 16 K CA -0.762 55.522 56.287 -0.005 0.000 0.900 16 K CB 1.621 34.127 32.500 0.010 0.000 1.519 16 K HN 0.365 nan 8.250 nan 0.000 0.432 17 V N 1.379 121.312 119.914 0.032 0.000 2.394 17 V HA 0.342 4.461 4.120 -0.000 0.000 0.282 17 V C -0.486 175.682 176.094 0.123 0.000 1.031 17 V CA -0.427 61.939 62.300 0.109 0.000 0.881 17 V CB 1.393 33.300 31.823 0.139 0.000 0.982 17 V HN 0.809 nan 8.190 nan 0.000 0.451 18 T N 4.529 119.174 114.554 0.152 0.000 2.779 18 T HA 0.328 4.678 4.350 -0.000 0.000 0.280 18 T C -0.192 174.596 174.700 0.147 0.000 0.987 18 T CA -0.343 61.831 62.100 0.123 0.000 0.966 18 T CB 1.283 70.211 68.868 0.099 0.000 0.933 18 T HN 0.819 nan 8.240 nan 0.000 0.442 19 E N 2.719 122.995 120.200 0.126 0.000 2.313 19 E HA 0.448 4.798 4.350 -0.000 0.000 0.276 19 E C -0.167 176.497 176.600 0.107 0.000 1.031 19 E CA -0.656 55.827 56.400 0.137 0.000 0.857 19 E CB 0.589 30.365 29.700 0.127 0.000 1.040 19 E HN 0.492 nan 8.360 nan 0.000 0.408 20 V N 1.419 121.394 119.914 0.101 0.000 3.164 20 V HA 0.683 4.803 4.120 -0.000 0.000 0.313 20 V C -0.706 175.408 176.094 0.034 0.000 1.188 20 V CA -0.861 61.490 62.300 0.086 0.000 1.058 20 V CB 1.803 33.716 31.823 0.151 0.000 1.110 20 V HN 0.938 nan 8.190 nan 0.000 0.453 21 N N -0.895 117.825 118.700 0.034 0.000 3.278 21 N HA 0.378 5.118 4.740 -0.000 0.000 0.307 21 N C 0.379 175.899 175.510 0.017 0.000 1.551 21 N CA -0.481 52.565 53.050 -0.006 0.000 0.794 21 N CB 0.805 39.293 38.487 0.001 0.000 1.770 21 N HN 0.775 nan 8.380 nan 0.000 0.612 22 K N -1.478 118.926 120.400 0.008 0.000 2.281 22 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 22 K C -0.207 176.463 176.600 0.117 0.000 1.046 22 K CA 1.625 57.941 56.287 0.049 0.000 0.938 22 K CB -0.202 32.319 32.500 0.035 0.000 0.737 22 K HN 0.419 nan 8.250 nan 0.000 0.458 23 D N 0.558 121.015 120.400 0.095 0.000 2.366 23 D HA -0.031 4.608 4.640 -0.000 0.000 0.205 23 D C 1.410 177.778 176.300 0.114 0.000 1.022 23 D CA 1.379 55.443 54.000 0.108 0.000 0.868 23 D CB 0.658 41.501 40.800 0.072 0.000 0.953 23 D HN 0.521 nan 8.370 nan 0.000 0.514 24 T N -2.117 112.500 114.554 0.105 0.000 3.022 24 T HA 0.031 4.380 4.350 -0.000 0.000 0.250 24 T C 1.721 176.475 174.700 0.090 0.000 1.060 24 T CA -0.335 61.818 62.100 0.088 0.000 1.013 24 T CB -0.251 68.657 68.868 0.067 0.000 0.982 24 T HN -0.065 nan 8.240 nan 0.000 0.508 25 F N 1.445 121.355 119.950 -0.066 0.000 2.031 25 F HA 0.069 4.596 4.527 -0.000 0.000 0.295 25 F C 1.832 177.518 175.800 -0.189 0.000 1.133 25 F CA 0.957 58.843 58.000 -0.191 0.000 1.188 25 F CB -0.667 38.115 39.000 -0.364 0.000 0.974 25 F HN 0.134 nan 8.300 nan 0.000 0.473 26 W N 0.711 121.909 121.300 -0.170 0.000 2.342 26 W HA -0.142 4.517 4.660 -0.000 0.000 0.297 26 W C -0.451 175.933 176.519 -0.226 0.000 1.213 26 W CA 1.187 58.360 57.345 -0.287 0.000 1.251 26 W CB -2.061 27.374 29.460 -0.043 0.000 1.136 26 W HN 0.126 nan 8.180 nan 0.000 0.526 27 P HA -0.178 nan 4.420 nan 0.000 0.217 27 P C 1.372 178.651 177.300 -0.036 0.000 1.150 27 P CA 1.664 64.784 63.100 0.033 0.000 0.832 27 P CB -0.171 31.554 31.700 0.042 0.000 0.787 28 I N -1.319 119.190 120.570 -0.101 0.000 2.252 28 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 28 I C 2.171 178.187 176.117 -0.168 0.000 1.102 28 I CA 1.157 62.387 61.300 -0.118 0.000 1.385 28 I CB -0.568 37.363 38.000 -0.115 0.000 1.064 28 I HN -0.188 nan 8.210 nan 0.000 0.414 29 V N 0.825 120.552 119.914 -0.312 0.000 2.295 29 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 29 V C 2.321 178.366 176.094 -0.081 0.000 1.049 29 V CA 1.871 64.002 62.300 -0.281 0.000 1.024 29 V CB -0.610 30.915 31.823 -0.496 0.000 0.648 29 V HN 0.370 nan 8.190 nan 0.000 0.447 30 K N 0.076 120.464 120.400 -0.019 0.000 2.283 30 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 30 K C 1.814 178.409 176.600 -0.008 0.000 1.048 30 K CA 1.176 57.471 56.287 0.012 0.000 0.948 30 K CB -0.217 32.303 32.500 0.033 0.000 0.742 30 K HN 0.488 nan 8.250 nan 0.000 0.458 31 A N 0.192 122.998 122.820 -0.023 0.000 2.308 31 A HA 0.272 4.592 4.320 -0.000 0.000 0.217 31 A C 1.812 179.382 177.584 -0.023 0.000 1.216 31 A CA 0.492 52.518 52.037 -0.018 0.000 0.864 31 A CB -0.022 18.969 19.000 -0.016 0.000 0.902 31 A HN 0.231 nan 8.150 nan 0.000 0.499 32 A N -0.997 121.803 122.820 -0.034 0.000 2.167 32 A HA 0.413 4.733 4.320 -0.000 0.000 0.214 32 A C 1.877 179.448 177.584 -0.023 0.000 1.151 32 A CA 1.437 53.453 52.037 -0.035 0.000 0.735 32 A CB -0.854 18.113 19.000 -0.054 0.000 0.802 32 A HN 1.821 nan 8.150 nan 0.000 0.467 33 G N 0.856 109.646 108.800 -0.016 0.000 2.565 33 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.295 33 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.295 33 G C 0.382 175.275 174.900 -0.012 0.000 1.165 33 G CA 0.754 45.847 45.100 -0.011 0.000 0.977 33 G HN 0.925 nan 8.290 nan 0.000 0.546 34 D N 1.177 121.570 120.400 -0.011 0.000 2.368 34 D HA 0.193 4.833 4.640 -0.000 0.000 0.218 34 D C 0.613 176.902 176.300 -0.019 0.000 1.112 34 D CA 0.207 54.200 54.000 -0.012 0.000 0.834 34 D CB 0.024 40.819 40.800 -0.008 0.000 0.953 34 D HN 0.595 nan 8.370 nan 0.000 0.505 35 K N 1.580 121.965 120.400 -0.025 0.000 2.276 35 K HA 0.327 4.647 4.320 -0.000 0.000 0.283 35 K C -2.507 174.058 176.600 -0.059 0.000 1.044 35 K CA -1.660 54.604 56.287 -0.037 0.000 0.944 35 K CB 1.000 33.480 32.500 -0.034 0.000 1.012 35 K HN 0.008 nan 8.250 nan 0.000 0.472 36 P HA 0.035 nan 4.420 nan 0.000 0.269 36 P C -0.840 176.376 177.300 -0.140 0.000 1.215 36 P CA -0.344 62.697 63.100 -0.098 0.000 0.780 36 P CB 0.623 32.251 31.700 -0.119 0.000 0.898 37 V N 3.008 122.851 119.914 -0.119 0.000 2.487 37 V HA 0.290 4.410 4.120 -0.000 0.000 0.298 37 V C -0.023 176.014 176.094 -0.096 0.000 1.028 37 V CA -0.626 61.600 62.300 -0.123 0.000 0.860 37 V CB 2.095 33.867 31.823 -0.086 0.000 0.991 37 V HN 0.206 nan 8.190 nan 0.000 0.427 38 V N 5.922 125.746 119.914 -0.150 0.000 2.435 38 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 38 V C -0.473 175.750 176.094 0.214 0.000 1.030 38 V CA -0.618 61.685 62.300 0.006 0.000 0.881 38 V CB 1.737 33.506 31.823 -0.089 0.000 0.983 38 V HN 0.660 nan 8.190 nan 0.000 0.445 39 L N 4.100 125.461 121.223 0.230 0.000 2.343 39 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 39 L C -0.621 176.298 176.870 0.081 0.000 0.996 39 L CA -0.112 54.833 54.840 0.175 0.000 0.831 39 L CB 1.618 43.692 42.059 0.025 0.000 1.232 39 L HN 0.687 nan 8.230 nan 0.000 0.413 40 D N 6.074 126.495 120.400 0.036 0.000 2.347 40 D HA 0.291 4.931 4.640 -0.000 0.000 0.235 40 D C -0.761 175.425 176.300 -0.190 0.000 1.149 40 D CA -0.011 53.798 54.000 -0.319 0.000 0.850 40 D CB 0.612 41.068 40.800 -0.573 0.000 1.061 40 D HN 0.511 nan 8.370 nan 0.000 0.487 41 M N 4.856 124.252 119.600 -0.339 0.000 2.080 41 M HA 0.352 4.832 4.480 -0.000 0.000 0.350 41 M C -0.572 175.606 176.300 -0.202 0.000 1.173 41 M CA -0.844 54.291 55.300 -0.275 0.000 1.052 41 M CB 0.726 33.149 32.600 -0.295 0.000 1.577 41 M HN 0.314 nan 8.290 nan 0.000 0.455 42 F N 0.145 119.944 119.950 -0.253 0.000 2.706 42 F HA 0.992 5.519 4.527 -0.000 0.000 0.328 42 F C -0.401 175.305 175.800 -0.157 0.000 1.123 42 F CA -0.889 56.988 58.000 -0.205 0.000 0.978 42 F CB 1.198 40.083 39.000 -0.193 0.000 1.404 42 F HN 0.530 nan 8.300 nan 0.000 0.497 43 T N -1.964 112.603 114.554 0.021 0.000 2.812 43 T HA 0.454 4.804 4.350 -0.000 0.000 0.294 43 T C -1.042 173.689 174.700 0.053 0.000 1.159 43 T CA -0.967 61.073 62.100 -0.100 0.000 1.008 43 T CB 1.713 70.541 68.868 -0.067 0.000 1.289 43 T HN 0.719 nan 8.240 nan 0.000 0.514 44 Q N -0.342 119.364 119.800 -0.157 0.000 2.417 44 Q HA 0.187 4.527 4.340 -0.000 0.000 0.241 44 Q C 0.038 175.842 176.000 -0.327 0.000 1.008 44 Q CA 0.253 55.769 55.803 -0.478 0.000 0.901 44 Q CB 0.057 28.185 28.738 -1.017 0.000 1.259 44 Q HN 1.026 nan 8.270 nan 0.000 0.489 45 W N -1.826 119.507 121.300 0.055 0.000 3.834 45 W HA -0.233 4.427 4.660 -0.000 0.000 0.320 45 W C -0.013 176.525 176.519 0.032 0.000 1.201 45 W CA -0.347 57.018 57.345 0.033 0.000 0.701 45 W CB -1.986 27.487 29.460 0.022 0.000 2.264 45 W HN 0.500 nan 8.180 nan 0.000 1.413 46 C N 1.534 120.934 119.300 0.166 0.000 2.239 46 C HA 0.658 5.118 4.460 -0.000 0.000 0.325 46 C C 2.030 177.072 174.990 0.086 0.000 1.231 46 C CA 0.311 59.400 59.018 0.119 0.000 1.652 46 C CB -0.126 27.670 27.740 0.094 0.000 2.284 46 C HN 0.532 nan 8.230 nan 0.000 0.499 47 G N 6.600 115.451 108.800 0.085 0.000 2.545 47 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 47 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 47 G C -0.628 174.303 174.900 0.051 0.000 1.218 47 G CA 1.324 46.463 45.100 0.064 0.000 0.787 47 G HN 0.646 nan 8.290 nan 0.000 0.571 48 P HA -0.018 nan 4.420 nan 0.000 0.218 48 P C 1.877 179.212 177.300 0.058 0.000 1.148 48 P CA 0.961 64.096 63.100 0.058 0.000 0.822 48 P CB -0.175 31.564 31.700 0.064 0.000 0.784 49 C N -0.209 119.115 119.300 0.041 0.000 2.432 49 C HA -0.103 4.356 4.460 -0.000 0.000 0.277 49 C C 2.506 177.479 174.990 -0.027 0.000 1.249 49 C CA 0.867 59.890 59.018 0.008 0.000 1.725 49 C CB -1.420 26.331 27.740 0.019 0.000 2.028 49 C HN 0.273 nan 8.230 nan 0.000 0.477 50 K N 1.025 121.414 120.400 -0.018 0.000 2.147 50 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 50 K C 2.219 178.816 176.600 -0.006 0.000 1.049 50 K CA 1.427 57.695 56.287 -0.030 0.000 0.936 50 K CB -0.265 32.231 32.500 -0.008 0.000 0.722 50 K HN 0.502 nan 8.250 nan 0.000 0.446 51 A N 0.848 123.679 122.820 0.019 0.000 1.930 51 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 51 A C 2.026 179.635 177.584 0.041 0.000 1.175 51 A CA 1.243 53.296 52.037 0.026 0.000 0.627 51 A CB -0.234 18.787 19.000 0.034 0.000 0.815 51 A HN 0.123 nan 8.150 nan 0.000 0.443 52 M N -0.596 119.050 119.600 0.075 0.000 2.349 52 M HA 0.034 4.513 4.480 -0.000 0.000 0.266 52 M C 2.450 178.828 176.300 0.130 0.000 1.076 52 M CA 1.068 56.450 55.300 0.137 0.000 1.126 52 M CB -1.401 31.341 32.600 0.237 0.000 1.392 52 M HN 0.489 nan 8.290 nan 0.000 0.440 53 A N 1.654 124.504 122.820 0.050 0.000 1.884 53 A HA -0.162 4.157 4.320 -0.000 0.000 0.219 53 A C -0.297 177.334 177.584 0.078 0.000 1.197 53 A CA 1.875 53.931 52.037 0.032 0.000 0.637 53 A CB -2.199 16.757 19.000 -0.073 0.000 0.827 53 A HN 0.308 nan 8.150 nan 0.000 0.450 54 P HA -0.130 nan 4.420 nan 0.000 0.216 54 P C 1.119 178.440 177.300 0.035 0.000 1.150 54 P CA 1.648 64.759 63.100 0.019 0.000 0.837 54 P CB -0.085 31.612 31.700 -0.005 0.000 0.786 55 K N -1.823 118.618 120.400 0.069 0.000 2.097 55 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 55 K C 2.216 178.926 176.600 0.184 0.000 1.050 55 K CA 1.086 57.437 56.287 0.107 0.000 0.938 55 K CB -0.771 31.806 32.500 0.128 0.000 0.718 55 K HN 0.081 nan 8.250 nan 0.000 0.442 56 Y N 2.092 122.422 120.300 0.050 0.000 2.242 56 Y HA -0.159 4.390 4.550 -0.000 0.000 0.291 56 Y C 1.807 177.632 175.900 -0.126 0.000 1.137 56 Y CA 1.348 59.451 58.100 0.005 0.000 1.181 56 Y CB 0.183 38.709 38.460 0.110 0.000 0.989 56 Y HN 0.063 nan 8.280 nan 0.000 0.527 57 E N 0.100 120.276 120.200 -0.039 0.000 2.051 57 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 57 E C 2.047 178.515 176.600 -0.219 0.000 0.991 57 E CA 1.078 57.391 56.400 -0.144 0.000 0.799 57 E CB -0.198 29.472 29.700 -0.050 0.000 0.748 57 E HN 0.362 nan 8.360 nan 0.000 0.449 58 K N 0.871 121.188 120.400 -0.140 0.000 2.103 58 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 58 K C 2.355 178.830 176.600 -0.208 0.000 1.048 58 K CA 0.568 56.775 56.287 -0.134 0.000 0.930 58 K CB -0.460 32.002 32.500 -0.063 0.000 0.716 58 K HN 0.193 nan 8.250 nan 0.000 0.444 59 L N 0.290 121.344 121.223 -0.281 0.000 2.093 59 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 59 L C 2.433 178.868 176.870 -0.725 0.000 1.085 59 L CA 1.017 55.646 54.840 -0.352 0.000 0.755 59 L CB -0.457 41.382 42.059 -0.366 0.000 0.904 59 L HN 0.094 nan 8.230 nan 0.000 0.435 60 A N -0.294 121.867 122.820 -1.097 0.000 1.969 60 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 60 A C 2.109 179.511 177.584 -0.304 0.000 1.169 60 A CA 1.508 52.995 52.037 -0.916 0.000 0.635 60 A CB -0.316 18.300 19.000 -0.640 0.000 0.810 60 A HN 0.434 nan 8.150 nan 0.000 0.445 61 E N -0.198 119.841 120.200 -0.268 0.000 2.107 61 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 61 E C 1.924 178.419 176.600 -0.175 0.000 0.982 61 E CA 1.259 57.560 56.400 -0.165 0.000 0.809 61 E CB -0.067 29.546 29.700 -0.144 0.000 0.756 61 E HN 0.934 nan 8.360 nan 0.000 0.459 62 E N -0.403 119.636 120.200 -0.268 0.000 2.400 62 E HA -0.073 4.276 4.350 -0.000 0.000 0.195 62 E C -0.236 176.032 176.600 -0.553 0.000 1.012 62 E CA 0.323 56.470 56.400 -0.422 0.000 0.875 62 E CB 0.149 29.501 29.700 -0.579 0.000 0.859 62 E HN 0.223 nan 8.360 nan 0.000 0.498 63 Y N 1.441 121.758 120.300 0.028 0.000 2.842 63 Y HA 0.316 4.866 4.550 -0.000 0.000 0.334 63 Y C 0.806 176.795 175.900 0.149 0.000 1.019 63 Y CA -0.678 57.492 58.100 0.117 0.000 1.258 63 Y CB 0.935 39.530 38.460 0.224 0.000 1.106 63 Y HN -0.051 nan 8.280 nan 0.000 0.545 64 L N 1.037 122.352 121.223 0.154 0.000 2.362 64 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 64 L C 1.067 178.006 176.870 0.114 0.000 1.134 64 L CA 1.002 55.911 54.840 0.114 0.000 0.807 64 L CB -0.027 42.063 42.059 0.051 0.000 0.927 64 L HN 0.573 nan 8.230 nan 0.000 0.447 65 D N -0.834 119.643 120.400 0.128 0.000 2.336 65 D HA 0.094 4.734 4.640 -0.000 0.000 0.228 65 D C 0.206 176.530 176.300 0.040 0.000 1.120 65 D CA 0.157 54.202 54.000 0.075 0.000 0.839 65 D CB 0.150 40.990 40.800 0.066 0.000 0.932 65 D HN 0.003 nan 8.370 nan 0.000 0.509 66 V N 0.774 120.720 119.914 0.054 0.000 2.760 66 V HA 0.338 4.457 4.120 -0.000 0.000 0.309 66 V C -0.087 175.928 176.094 -0.132 0.000 1.077 66 V CA -0.964 61.266 62.300 -0.117 0.000 0.910 66 V CB 2.580 34.233 31.823 -0.282 0.000 1.008 66 V HN 0.015 nan 8.190 nan 0.000 0.424 67 I N 4.110 124.556 120.570 -0.206 0.000 2.342 67 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 67 I C -1.007 174.975 176.117 -0.225 0.000 1.010 67 I CA -0.009 61.232 61.300 -0.099 0.000 1.308 67 I CB 0.834 38.800 38.000 -0.057 0.000 1.400 67 I HN 0.423 nan 8.210 nan 0.000 0.488 68 F N 6.954 126.908 119.950 0.006 0.000 2.411 68 F HA 0.566 5.093 4.527 -0.000 0.000 0.352 68 F C 0.002 175.873 175.800 0.120 0.000 1.123 68 F CA -0.398 57.608 58.000 0.008 0.000 1.044 68 F CB 1.092 39.937 39.000 -0.258 0.000 1.135 68 F HN 0.159 nan 8.300 nan 0.000 0.461 69 L N 3.400 124.855 121.223 0.385 0.000 2.279 69 L HA 0.706 5.046 4.340 -0.000 0.000 0.262 69 L C -0.910 176.201 176.870 0.401 0.000 1.019 69 L CA -1.223 53.818 54.840 0.335 0.000 0.823 69 L CB 2.639 44.849 42.059 0.252 0.000 1.358 69 L HN 0.526 nan 8.230 nan 0.000 0.432 70 K N 0.804 121.380 120.400 0.294 0.000 2.502 70 K HA 0.755 5.075 4.320 -0.000 0.000 0.257 70 K C -1.871 174.853 176.600 0.207 0.000 0.938 70 K CA -0.835 55.625 56.287 0.288 0.000 0.819 70 K CB 2.771 35.480 32.500 0.349 0.000 1.333 70 K HN 0.364 nan 8.250 nan 0.000 0.434 71 L N 1.869 123.131 121.223 0.065 0.000 2.406 71 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 71 L C -1.488 174.944 176.870 -0.730 0.000 0.980 71 L CA -0.213 54.494 54.840 -0.223 0.000 0.831 71 L CB 1.832 43.711 42.059 -0.300 0.000 1.253 71 L HN 0.813 nan 8.230 nan 0.000 0.406 72 D N 4.274 124.190 120.400 -0.807 0.000 2.336 72 D HA 0.096 4.736 4.640 -0.000 0.000 0.249 72 D C -0.478 175.449 176.300 -0.622 0.000 1.213 72 D CA -0.123 53.181 54.000 -1.159 0.000 0.870 72 D CB 0.636 41.080 40.800 -0.594 0.000 1.076 72 D HN 0.667 nan 8.370 nan 0.000 0.483 73 C N 6.268 125.212 119.300 -0.593 0.000 2.896 73 C HA 0.161 4.621 4.460 -0.000 0.000 0.499 73 C C 0.719 175.565 174.990 -0.240 0.000 1.022 73 C CA -0.903 57.910 59.018 -0.342 0.000 1.127 73 C CB -2.533 25.032 27.740 -0.292 0.000 1.452 73 C HN 0.544 nan 8.230 nan 0.000 0.580 74 N N 0.468 119.043 118.700 -0.208 0.000 2.681 74 N HA 0.187 4.927 4.740 -0.000 0.000 0.311 74 N C 0.684 176.141 175.510 -0.089 0.000 1.303 74 N CA -0.717 52.254 53.050 -0.132 0.000 0.926 74 N CB 0.336 38.748 38.487 -0.125 0.000 1.136 74 N HN 0.391 nan 8.380 nan 0.000 0.592 75 Q N -0.839 118.928 119.800 -0.055 0.000 2.119 75 Q HA -0.116 4.223 4.340 -0.000 0.000 0.201 75 Q C 1.407 177.385 176.000 -0.038 0.000 0.972 75 Q CA 1.176 56.956 55.803 -0.037 0.000 0.847 75 Q CB -0.091 28.636 28.738 -0.018 0.000 0.903 75 Q HN 0.690 nan 8.270 nan 0.000 0.433 76 E N 0.783 120.959 120.200 -0.041 0.000 2.110 76 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 76 E C 0.840 177.415 176.600 -0.042 0.000 0.988 76 E CA 0.860 57.239 56.400 -0.034 0.000 0.804 76 E CB 0.162 29.842 29.700 -0.033 0.000 0.745 76 E HN 0.307 nan 8.360 nan 0.000 0.458 77 N N 0.670 119.328 118.700 -0.070 0.000 2.268 77 N HA -0.015 4.725 4.740 -0.000 0.000 0.204 77 N C 1.167 176.625 175.510 -0.086 0.000 1.124 77 N CA 0.038 53.038 53.050 -0.085 0.000 0.838 77 N CB 0.344 38.749 38.487 -0.135 0.000 0.994 77 N HN 0.178 nan 8.380 nan 0.000 0.489 78 K N 1.088 121.448 120.400 -0.067 0.000 2.034 78 K HA -0.196 4.124 4.320 -0.000 0.000 0.214 78 K C 1.654 178.228 176.600 -0.043 0.000 1.051 78 K CA 2.131 58.384 56.287 -0.058 0.000 0.931 78 K CB -0.055 32.422 32.500 -0.039 0.000 0.715 78 K HN 0.271 nan 8.250 nan 0.000 0.446 79 T N 0.347 114.888 114.554 -0.022 0.000 2.720 79 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 79 T C 1.862 176.567 174.700 0.009 0.000 1.037 79 T CA 1.378 63.478 62.100 0.001 0.000 1.144 79 T CB -0.417 68.463 68.868 0.020 0.000 0.864 79 T HN 0.206 nan 8.240 nan 0.000 0.444 80 L N 1.709 122.926 121.223 -0.010 0.000 2.056 80 L HA 0.323 4.663 4.340 -0.000 0.000 0.207 80 L C 2.854 179.663 176.870 -0.101 0.000 1.078 80 L CA 1.602 56.425 54.840 -0.028 0.000 0.749 80 L CB -1.261 40.740 42.059 -0.096 0.000 0.901 80 L HN 0.342 nan 8.230 nan 0.000 0.433 81 A N -0.370 122.374 122.820 -0.128 0.000 1.908 81 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 81 A C 2.466 179.996 177.584 -0.090 0.000 1.181 81 A CA 2.088 54.037 52.037 -0.147 0.000 0.627 81 A CB -0.648 18.263 19.000 -0.148 0.000 0.818 81 A HN 0.516 nan 8.150 nan 0.000 0.445 82 K N -0.126 120.242 120.400 -0.054 0.000 2.057 82 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 82 K C 2.030 178.630 176.600 -0.000 0.000 1.050 82 K CA 1.581 57.852 56.287 -0.026 0.000 0.935 82 K CB -0.223 32.267 32.500 -0.016 0.000 0.715 82 K HN 0.600 nan 8.250 nan 0.000 0.439 83 E N 0.736 120.951 120.200 0.025 0.000 2.118 83 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 83 E C 1.557 178.206 176.600 0.083 0.000 0.992 83 E CA 1.107 57.554 56.400 0.078 0.000 0.804 83 E CB -0.030 29.768 29.700 0.163 0.000 0.741 83 E HN 0.382 nan 8.360 nan 0.000 0.458 84 L N 0.057 121.297 121.223 0.029 0.000 2.627 84 L HA 0.202 4.542 4.340 -0.000 0.000 0.232 84 L C 1.035 177.895 176.870 -0.017 0.000 1.150 84 L CA 0.219 55.061 54.840 0.003 0.000 0.917 84 L CB 0.016 42.005 42.059 -0.115 0.000 1.104 84 L HN 0.363 nan 8.230 nan 0.000 0.445 85 G N 1.715 110.508 108.800 -0.012 0.000 2.295 85 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.287 85 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.287 85 G C 0.044 174.922 174.900 -0.036 0.000 1.055 85 G CA 0.076 45.167 45.100 -0.016 0.000 0.922 85 G HN 0.258 nan 8.290 nan 0.000 0.503 86 I N -0.613 119.922 120.570 -0.058 0.000 2.754 86 I HA 0.462 4.632 4.170 -0.000 0.000 0.285 86 I C 1.320 177.406 176.117 -0.051 0.000 1.166 86 I CA 0.034 61.290 61.300 -0.073 0.000 1.417 86 I CB 0.849 38.788 38.000 -0.103 0.000 1.382 86 I HN 0.307 nan 8.210 nan 0.000 0.588 87 R N 4.699 125.171 120.500 -0.047 0.000 2.622 87 R HA 0.348 4.688 4.340 -0.000 0.000 0.180 87 R C -1.017 175.265 176.300 -0.031 0.000 0.813 87 R CA 0.436 56.518 56.100 -0.031 0.000 1.049 87 R CB 0.706 30.994 30.300 -0.019 0.000 1.438 87 R HN 0.460 nan 8.270 nan 0.000 0.636 88 V N 2.026 121.918 119.914 -0.036 0.000 3.012 88 V HA 0.549 4.668 4.120 -0.000 0.000 0.307 88 V C -1.180 174.884 176.094 -0.051 0.000 1.166 88 V CA -0.717 61.565 62.300 -0.030 0.000 0.974 88 V CB 2.241 34.058 31.823 -0.010 0.000 1.040 88 V HN 0.063 nan 8.190 nan 0.000 0.428 89 V N 3.514 123.399 119.914 -0.048 0.000 2.732 89 V HA 0.837 4.957 4.120 -0.000 0.000 0.310 89 V C -2.493 173.580 176.094 -0.036 0.000 1.053 89 V CA -1.955 60.301 62.300 -0.073 0.000 0.957 89 V CB 1.354 33.138 31.823 -0.065 0.000 1.018 89 V HN 0.860 nan 8.190 nan 0.000 0.452 90 P HA 0.441 nan 4.420 nan 0.000 0.282 90 P C -0.517 176.601 177.300 -0.303 0.000 1.249 90 P CA 0.014 62.983 63.100 -0.219 0.000 0.806 90 P CB 1.365 32.919 31.700 -0.244 0.000 0.984 91 T N 2.122 116.390 114.554 -0.477 0.000 2.876 91 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 91 T C -0.891 173.430 174.700 -0.632 0.000 1.014 91 T CA -0.074 61.808 62.100 -0.364 0.000 0.986 91 T CB 0.457 69.220 68.868 -0.176 0.000 1.021 91 T HN 0.107 nan 8.240 nan 0.000 0.458 92 F N 2.753 122.687 119.950 -0.027 0.000 2.449 92 F HA 0.500 5.027 4.527 -0.000 0.000 0.342 92 F C 0.653 176.448 175.800 -0.007 0.000 1.127 92 F CA -1.109 56.882 58.000 -0.015 0.000 0.975 92 F CB 1.285 40.292 39.000 0.013 0.000 1.146 92 F HN 0.007 nan 8.300 nan 0.000 0.444 93 K N 4.298 124.763 120.400 0.109 0.000 2.159 93 K HA 0.630 4.950 4.320 -0.000 0.000 0.266 93 K C -0.867 175.792 176.600 0.098 0.000 0.975 93 K CA -0.609 55.721 56.287 0.072 0.000 0.865 93 K CB 2.584 35.089 32.500 0.008 0.000 1.087 93 K HN 0.538 nan 8.250 nan 0.000 0.446 94 I N 3.458 124.071 120.570 0.072 0.000 2.433 94 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 94 I C -0.773 175.369 176.117 0.041 0.000 1.001 94 I CA -0.651 60.672 61.300 0.039 0.000 1.119 94 I CB 1.297 39.303 38.000 0.010 0.000 1.289 94 I HN 0.246 nan 8.210 nan 0.000 0.438 95 L N 6.120 127.361 121.223 0.029 0.000 2.333 95 L HA 0.694 5.034 4.340 -0.000 0.000 0.263 95 L C -0.552 176.323 176.870 0.008 0.000 1.014 95 L CA -0.613 54.253 54.840 0.043 0.000 0.820 95 L CB 1.913 44.012 42.059 0.068 0.000 1.352 95 L HN 0.433 nan 8.230 nan 0.000 0.421 96 K N 1.002 121.415 120.400 0.021 0.000 2.571 96 K HA 0.333 4.653 4.320 -0.000 0.000 0.252 96 K C -1.198 175.413 176.600 0.019 0.000 0.956 96 K CA -0.431 55.858 56.287 0.003 0.000 0.822 96 K CB 1.220 33.716 32.500 -0.007 0.000 1.286 96 K HN 0.623 nan 8.250 nan 0.000 0.439 97 E N 3.398 123.605 120.200 0.012 0.000 2.320 97 E HA -0.298 4.051 4.350 -0.000 0.000 0.234 97 E C -0.794 175.828 176.600 0.038 0.000 1.183 97 E CA 0.773 57.183 56.400 0.017 0.000 0.713 97 E CB -1.409 28.297 29.700 0.011 0.000 1.226 97 E HN 0.909 nan 8.360 nan 0.000 0.382 98 N N -2.000 116.739 118.700 0.065 0.000 2.800 98 N HA -0.157 4.582 4.740 -0.000 0.000 0.250 98 N C -0.712 174.894 175.510 0.159 0.000 1.078 98 N CA 1.636 54.763 53.050 0.129 0.000 0.804 98 N CB -1.131 37.400 38.487 0.074 0.000 1.135 98 N HN 0.315 nan 8.380 nan 0.000 0.565 99 S N -0.200 115.576 115.700 0.126 0.000 2.526 99 S HA 0.563 5.033 4.470 -0.000 0.000 0.293 99 S C 0.298 174.976 174.600 0.130 0.000 1.092 99 S CA -0.719 57.554 58.200 0.122 0.000 0.980 99 S CB 3.123 66.362 63.200 0.066 0.000 1.048 99 S HN 0.036 nan 8.310 nan 0.000 0.483 100 V N 3.474 123.477 119.914 0.148 0.000 2.455 100 V HA 0.125 4.245 4.120 -0.000 0.000 0.273 100 V C 1.117 177.256 176.094 0.075 0.000 1.045 100 V CA -0.000 62.374 62.300 0.123 0.000 0.976 100 V CB 0.757 32.661 31.823 0.136 0.000 0.993 100 V HN 0.871 nan 8.190 nan 0.000 0.475 101 V N 2.054 122.001 119.914 0.055 0.000 3.635 101 V HA 0.727 4.847 4.120 -0.000 0.000 0.266 101 V C 0.708 176.819 176.094 0.028 0.000 1.316 101 V CA 0.835 63.156 62.300 0.035 0.000 1.060 101 V CB 0.144 31.979 31.823 0.021 0.000 0.820 101 V HN 0.887 nan 8.190 nan 0.000 0.447 102 G N 0.372 109.193 108.800 0.034 0.000 2.608 102 G HA2 0.655 4.615 3.960 -0.000 0.000 0.291 102 G HA3 0.655 4.615 3.960 -0.000 0.000 0.291 102 G C -1.741 173.185 174.900 0.044 0.000 1.425 102 G CA 0.003 45.121 45.100 0.030 0.000 0.787 102 G HN 0.702 nan 8.290 nan 0.000 0.484 103 E N -1.676 118.552 120.200 0.046 0.000 2.388 103 E HA 0.539 4.889 4.350 -0.000 0.000 0.282 103 E C -2.190 174.457 176.600 0.078 0.000 1.026 103 E CA -0.886 55.554 56.400 0.067 0.000 0.820 103 E CB 2.123 31.853 29.700 0.049 0.000 1.226 103 E HN 0.550 nan 8.360 nan 0.000 0.432 104 V N 2.178 122.172 119.914 0.133 0.000 2.525 104 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 104 V C -0.591 175.615 176.094 0.186 0.000 1.034 104 V CA -0.509 61.881 62.300 0.150 0.000 0.863 104 V CB 1.958 33.878 31.823 0.163 0.000 0.999 104 V HN 0.806 nan 8.190 nan 0.000 0.423 105 T N 3.837 118.460 114.554 0.116 0.000 2.767 105 T HA 0.731 5.080 4.350 -0.000 0.000 0.284 105 T C 0.336 175.100 174.700 0.107 0.000 0.973 105 T CA 0.462 62.612 62.100 0.083 0.000 0.996 105 T CB 1.188 70.080 68.868 0.041 0.000 0.927 105 T HN 1.539 nan 8.240 nan 0.000 0.456 106 G N 1.750 110.615 108.800 0.109 0.000 2.707 106 G HA2 0.201 4.161 3.960 -0.000 0.000 0.686 106 G HA3 0.201 4.161 3.960 -0.000 0.000 0.686 106 G C -0.008 175.029 174.900 0.227 0.000 1.315 106 G CA -0.588 44.586 45.100 0.123 0.000 0.832 106 G HN 1.124 nan 8.290 nan 0.000 0.573 107 A N 0.461 123.397 122.820 0.193 0.000 3.048 107 A HA 0.518 4.837 4.320 -0.000 0.000 0.264 107 A C 0.845 178.530 177.584 0.169 0.000 1.796 107 A CA 0.583 52.758 52.037 0.229 0.000 1.445 107 A CB -0.434 18.666 19.000 0.166 0.000 1.074 107 A HN 0.519 nan 8.150 nan 0.000 0.621 108 K N 1.126 121.617 120.400 0.151 0.000 2.356 108 K HA 0.156 4.476 4.320 -0.000 0.000 0.243 108 K C 0.046 176.673 176.600 0.046 0.000 1.072 108 K CA -0.370 55.974 56.287 0.095 0.000 1.014 108 K CB 0.376 32.919 32.500 0.072 0.000 1.523 108 K HN 0.635 nan 8.250 nan 0.000 0.455 109 Y N 2.421 122.704 120.300 -0.029 0.000 2.128 109 Y HA -0.335 4.215 4.550 -0.000 0.000 0.284 109 Y C 1.492 177.361 175.900 -0.050 0.000 1.154 109 Y CA 2.015 60.078 58.100 -0.061 0.000 1.149 109 Y CB 0.251 38.694 38.460 -0.028 0.000 0.976 109 Y HN 0.541 nan 8.280 nan 0.000 0.505 110 D N -0.229 120.223 120.400 0.086 0.000 2.104 110 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 110 D C 2.051 178.307 176.300 -0.073 0.000 0.994 110 D CA 1.364 55.374 54.000 0.018 0.000 0.830 110 D CB -0.093 40.745 40.800 0.064 0.000 0.959 110 D HN 0.231 nan 8.370 nan 0.000 0.452 111 K N 0.277 120.644 120.400 -0.055 0.000 2.097 111 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 111 K C 2.099 178.628 176.600 -0.117 0.000 1.049 111 K CA 0.247 56.499 56.287 -0.058 0.000 0.933 111 K CB -0.687 31.804 32.500 -0.016 0.000 0.717 111 K HN 0.194 nan 8.250 nan 0.000 0.442 112 L N 1.341 122.440 121.223 -0.207 0.000 1.994 112 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 112 L C 2.159 178.853 176.870 -0.293 0.000 1.071 112 L CA 1.430 56.090 54.840 -0.300 0.000 0.745 112 L CB -0.739 40.989 42.059 -0.552 0.000 0.892 112 L HN 0.085 nan 8.230 nan 0.000 0.431 113 L N -0.522 120.468 121.223 -0.388 0.000 1.989 113 L HA -0.280 4.060 4.340 -0.000 0.000 0.211 113 L C 2.666 179.414 176.870 -0.203 0.000 1.071 113 L CA 1.943 56.593 54.840 -0.317 0.000 0.749 113 L CB -0.384 41.492 42.059 -0.305 0.000 0.890 113 L HN 0.475 nan 8.230 nan 0.000 0.431 114 E N -0.533 119.578 120.200 -0.148 0.000 2.097 114 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 114 E C 2.073 178.615 176.600 -0.097 0.000 1.000 114 E CA 1.317 57.659 56.400 -0.096 0.000 0.804 114 E CB -0.027 29.636 29.700 -0.062 0.000 0.740 114 E HN 0.558 nan 8.360 nan 0.000 0.454 115 A N 0.498 123.257 122.820 -0.102 0.000 1.969 115 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 115 A C 2.067 179.587 177.584 -0.107 0.000 1.169 115 A CA 0.910 52.899 52.037 -0.081 0.000 0.635 115 A CB -0.405 18.561 19.000 -0.057 0.000 0.810 115 A HN 0.242 nan 8.150 nan 0.000 0.445 116 I N -0.318 120.158 120.570 -0.155 0.000 2.252 116 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 116 I C 2.597 178.584 176.117 -0.216 0.000 1.102 116 I CA 1.064 62.241 61.300 -0.204 0.000 1.385 116 I CB -0.297 37.541 38.000 -0.270 0.000 1.064 116 I HN 0.318 nan 8.210 nan 0.000 0.414 117 Q N 0.781 120.455 119.800 -0.211 0.000 2.084 117 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 117 Q C 2.479 178.420 176.000 -0.099 0.000 0.978 117 Q CA 1.820 57.528 55.803 -0.159 0.000 0.844 117 Q CB -0.645 28.024 28.738 -0.115 0.000 0.898 117 Q HN 0.574 nan 8.270 nan 0.000 0.426 118 A N 1.385 124.154 122.820 -0.084 0.000 1.908 118 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 118 A C 2.365 179.917 177.584 -0.054 0.000 1.181 118 A CA 2.013 54.017 52.037 -0.056 0.000 0.627 118 A CB -0.675 18.298 19.000 -0.046 0.000 0.818 118 A HN 0.380 nan 8.150 nan 0.000 0.445 119 A N -0.464 122.314 122.820 -0.070 0.000 1.969 119 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 119 A C 2.244 179.792 177.584 -0.062 0.000 1.169 119 A CA 1.230 53.230 52.037 -0.063 0.000 0.635 119 A CB -0.390 18.563 19.000 -0.079 0.000 0.810 119 A HN 0.542 nan 8.150 nan 0.000 0.445 120 R N 0.735 121.190 120.500 -0.076 0.000 2.062 120 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 120 R C 1.177 177.458 176.300 -0.032 0.000 1.136 120 R CA 1.208 57.273 56.100 -0.057 0.000 0.948 120 R CB -0.598 29.660 30.300 -0.070 0.000 0.845 120 R HN 0.612 nan 8.270 nan 0.000 0.430 121 S N 0.000 115.682 115.700 -0.031 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 121 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517