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 2v8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASIPSSASVQ LDSYNYDGST FSGKIYVKNI AYSKKVTVVY ADGSDNWNNN DATA SEQUENCE GNIIAASFSG PISGSNYEYW TFSASVKGIK EFYIKYEVSG KTYYDNNNSA DATA SEQUENCE NYQVST 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 S N 0.676 116.408 115.700 0.054 0.000 2.562 2 S HA 0.699 5.102 4.470 -0.112 0.000 0.275 2 S C -0.021 174.505 174.600 -0.124 0.000 1.281 2 S CA 0.235 58.422 58.200 -0.022 0.000 1.045 2 S CB 0.581 63.772 63.200 -0.016 0.000 0.962 2 S HN 0.845 nan 8.310 nan 0.000 0.503 3 I N -0.051 120.347 120.570 -0.286 0.000 3.174 3 I HA 0.678 4.781 4.170 -0.112 0.000 0.313 3 I C -2.914 172.790 176.117 -0.689 0.000 1.155 3 I CA -3.110 57.798 61.300 -0.653 0.000 0.977 3 I CB 1.060 38.739 38.000 -0.534 0.000 1.248 3 I HN 0.301 nan 8.210 nan 0.000 0.453 4 P HA 0.157 nan 4.420 nan 0.000 0.266 4 P C 0.259 177.329 177.300 -0.383 0.000 1.195 4 P CA 0.064 62.779 63.100 -0.641 0.000 0.768 4 P CB 0.976 32.266 31.700 -0.683 0.000 0.838 5 S N 0.752 116.359 115.700 -0.156 0.000 2.395 5 S HA -0.063 4.340 4.470 -0.112 0.000 0.225 5 S C 1.321 175.948 174.600 0.045 0.000 1.027 5 S CA 1.538 59.711 58.200 -0.045 0.000 0.965 5 S CB -0.077 63.107 63.200 -0.027 0.000 0.812 5 S HN 0.691 nan 8.310 nan 0.000 0.482 6 S N -1.022 114.723 115.700 0.075 0.000 2.456 6 S HA 0.476 4.879 4.470 -0.112 0.000 0.282 6 S C 0.395 175.078 174.600 0.139 0.000 1.057 6 S CA 0.229 58.498 58.200 0.116 0.000 1.321 6 S CB -0.318 62.920 63.200 0.063 0.000 1.117 6 S HN 0.439 nan 8.310 nan 0.000 0.584 7 A N 1.931 124.835 122.820 0.139 0.000 2.520 7 A HA 0.591 4.844 4.320 -0.112 0.000 0.235 7 A C 1.226 178.916 177.584 0.177 0.000 1.065 7 A CA 0.398 52.519 52.037 0.141 0.000 0.764 7 A CB 0.051 19.140 19.000 0.148 0.000 1.002 7 A HN 0.398 nan 8.150 nan 0.000 0.502 8 S N -0.264 115.455 115.700 0.032 0.000 2.436 8 S HA 0.143 4.546 4.470 -0.112 0.000 0.228 8 S C 0.537 175.218 174.600 0.135 0.000 1.014 8 S CA 1.017 59.166 58.200 -0.084 0.000 0.950 8 S CB -0.064 62.749 63.200 -0.645 0.000 0.784 8 S HN 0.923 nan 8.310 nan 0.000 0.504 9 V N 0.944 120.978 119.914 0.199 0.000 2.851 9 V HA 0.697 4.750 4.120 -0.112 0.000 0.307 9 V C -2.072 174.169 176.094 0.246 0.000 1.129 9 V CA -0.427 61.990 62.300 0.195 0.000 0.932 9 V CB 2.314 34.240 31.823 0.172 0.000 1.024 9 V HN 0.198 nan 8.190 nan 0.000 0.426 10 Q N 3.640 123.614 119.800 0.289 0.000 2.386 10 Q HA 0.540 4.813 4.340 -0.112 0.000 0.274 10 Q C -1.703 174.530 176.000 0.389 0.000 1.011 10 Q CA -0.525 55.475 55.803 0.328 0.000 0.867 10 Q CB 2.013 30.914 28.738 0.272 0.000 1.409 10 Q HN 0.928 nan 8.270 nan 0.000 0.395 11 L N 3.324 124.767 121.223 0.366 0.000 2.477 11 L HA 0.198 4.471 4.340 -0.112 0.000 0.272 11 L C 0.441 177.465 176.870 0.258 0.000 1.157 11 L CA 0.889 55.889 54.840 0.266 0.000 0.889 11 L CB 0.606 42.710 42.059 0.075 0.000 1.158 11 L HN 0.860 nan 8.230 nan 0.000 0.473 12 D N 1.712 122.148 120.400 0.060 0.000 2.146 12 D HA 0.033 4.606 4.640 -0.112 0.000 0.209 12 D C 0.095 176.398 176.300 0.005 0.000 0.973 12 D CA 1.352 55.264 54.000 -0.147 0.000 0.860 12 D CB 0.480 40.908 40.800 -0.619 0.000 1.015 12 D HN 0.645 nan 8.370 nan 0.000 0.465 13 S N -1.694 114.008 115.700 0.003 0.000 2.587 13 S HA 0.560 4.963 4.470 -0.112 0.000 0.269 13 S C -1.288 173.381 174.600 0.115 0.000 1.154 13 S CA -0.948 57.267 58.200 0.026 0.000 0.824 13 S CB 1.490 64.635 63.200 -0.092 0.000 1.118 13 S HN 0.332 nan 8.310 nan 0.000 0.462 14 Y N 0.049 120.343 120.300 -0.012 0.000 2.571 14 Y HA 0.865 5.351 4.550 -0.108 0.000 0.341 14 Y C -1.277 174.656 175.900 0.055 0.000 1.076 14 Y CA -0.809 57.294 58.100 0.006 0.000 1.029 14 Y CB 1.222 39.881 38.460 0.331 0.000 1.308 14 Y HN 1.028 nan 8.280 nan 0.000 0.461 15 N N 1.195 119.958 118.700 0.106 0.000 2.405 15 N HA 0.412 5.085 4.740 -0.112 0.000 0.274 15 N C -2.574 173.190 175.510 0.424 0.000 1.170 15 N CA -0.603 52.508 53.050 0.103 0.000 0.848 15 N CB 2.087 40.532 38.487 -0.070 0.000 1.629 15 N HN 0.840 nan 8.380 nan 0.000 0.481 16 Y N 1.297 121.726 120.300 0.216 0.000 2.425 16 Y HA 0.320 4.805 4.550 -0.109 0.000 0.344 16 Y C -0.229 175.714 175.900 0.071 0.000 0.969 16 Y CA -0.514 57.700 58.100 0.190 0.000 1.052 16 Y CB 2.121 40.676 38.460 0.160 0.000 1.215 16 Y HN 0.708 nan 8.280 nan 0.000 0.451 17 D N 1.795 121.910 120.400 -0.474 0.000 2.324 17 D HA 0.206 4.779 4.640 -0.112 0.000 0.212 17 D C 1.453 177.445 176.300 -0.513 0.000 0.984 17 D CA 1.530 55.303 54.000 -0.379 0.000 0.885 17 D CB 0.671 41.295 40.800 -0.294 0.000 0.996 17 D HN 0.941 nan 8.370 nan 0.000 0.505 18 G N -0.717 107.403 108.800 -1.133 0.000 2.376 18 G HA2 -0.278 3.615 3.960 -0.112 0.000 0.208 18 G HA3 -0.278 3.615 3.960 -0.112 0.000 0.208 18 G C 1.465 176.035 174.900 -0.550 0.000 1.032 18 G CA 0.469 45.111 45.100 -0.763 0.000 0.641 18 G HN 0.255 nan 8.290 nan 0.000 0.503 19 S N 0.088 115.536 115.700 -0.419 0.000 2.371 19 S HA 0.319 4.722 4.470 -0.112 0.000 0.219 19 S C 0.779 175.326 174.600 -0.088 0.000 1.040 19 S CA 1.752 59.839 58.200 -0.188 0.000 0.958 19 S CB 0.211 63.340 63.200 -0.118 0.000 0.860 19 S HN 0.748 nan 8.310 nan 0.000 0.487 20 T N 1.154 115.629 114.554 -0.132 0.000 2.916 20 T HA 0.487 4.770 4.350 -0.112 0.000 0.298 20 T C -1.390 173.451 174.700 0.235 0.000 1.031 20 T CA -0.469 61.670 62.100 0.065 0.000 0.993 20 T CB 1.596 70.456 68.868 -0.013 0.000 1.045 20 T HN 0.241 nan 8.240 nan 0.000 0.454 21 F N 3.487 123.520 119.950 0.138 0.000 2.427 21 F HA 0.621 5.080 4.527 -0.113 0.000 0.346 21 F C 0.343 176.119 175.800 -0.040 0.000 1.120 21 F CA -0.317 57.769 58.000 0.143 0.000 1.033 21 F CB 0.743 39.761 39.000 0.029 0.000 1.126 21 F HN 0.731 nan 8.300 nan 0.000 0.462 22 S N 3.962 119.312 115.700 -0.583 0.000 2.685 22 S HA 1.043 5.446 4.470 -0.112 0.000 0.282 22 S C -0.547 173.117 174.600 -1.559 0.000 1.159 22 S CA -0.401 57.193 58.200 -1.010 0.000 0.833 22 S CB 1.732 64.617 63.200 -0.526 0.000 1.151 22 S HN 1.246 nan 8.310 nan 0.000 0.485 23 G N -0.154 107.597 108.800 -1.748 0.000 2.315 23 G HA2 0.476 4.369 3.960 -0.112 0.000 0.294 23 G HA3 0.476 4.369 3.960 -0.112 0.000 0.294 23 G C -2.229 172.253 174.900 -0.697 0.000 1.300 23 G CA -0.780 43.602 45.100 -1.196 0.000 0.843 23 G HN 0.784 nan 8.290 nan 0.000 0.527 24 K N -0.755 119.528 120.400 -0.195 0.000 2.477 24 K HA 0.821 5.074 4.320 -0.112 0.000 0.255 24 K C -1.330 175.304 176.600 0.058 0.000 0.952 24 K CA -0.890 55.346 56.287 -0.085 0.000 0.826 24 K CB 2.044 34.380 32.500 -0.272 0.000 1.331 24 K HN 0.488 nan 8.250 nan 0.000 0.437 25 I N 2.245 122.869 120.570 0.089 0.000 2.769 25 I HA 0.297 4.400 4.170 -0.112 0.000 0.298 25 I C -1.287 174.884 176.117 0.089 0.000 1.128 25 I CA -1.014 60.345 61.300 0.098 0.000 1.031 25 I CB 1.743 39.837 38.000 0.156 0.000 1.235 25 I HN 0.514 nan 8.210 nan 0.000 0.423 26 Y N 4.063 124.500 120.300 0.229 0.000 2.327 26 Y HA 0.506 4.988 4.550 -0.113 0.000 0.336 26 Y C -0.031 175.983 175.900 0.189 0.000 1.035 26 Y CA -0.505 57.733 58.100 0.231 0.000 1.165 26 Y CB 1.304 39.840 38.460 0.125 0.000 1.181 26 Y HN 0.114 nan 8.280 nan 0.000 0.494 27 V N 4.588 124.712 119.914 0.351 0.000 2.487 27 V HA 0.286 4.339 4.120 -0.112 0.000 0.298 27 V C -0.375 175.792 176.094 0.121 0.000 1.028 27 V CA -1.575 60.756 62.300 0.051 0.000 0.860 27 V CB 1.850 33.503 31.823 -0.283 0.000 0.991 27 V HN 0.599 nan 8.190 nan 0.000 0.427 28 K N 3.666 124.037 120.400 -0.049 0.000 2.349 28 K HA 0.182 4.435 4.320 -0.112 0.000 0.288 28 K C 0.386 176.942 176.600 -0.073 0.000 1.058 28 K CA -0.222 55.857 56.287 -0.346 0.000 0.953 28 K CB 0.281 32.538 32.500 -0.406 0.000 0.997 28 K HN 0.658 nan 8.250 nan 0.000 0.477 29 N N 5.907 124.571 118.700 -0.059 0.000 2.819 29 N HA -0.015 4.658 4.740 -0.112 0.000 0.284 29 N C 0.785 176.322 175.510 0.044 0.000 1.196 29 N CA -0.120 52.974 53.050 0.072 0.000 1.114 29 N CB -0.190 38.351 38.487 0.090 0.000 1.437 29 N HN 0.724 nan 8.380 nan 0.000 0.518 30 I N -1.101 119.513 120.570 0.074 0.000 2.703 30 I HA 0.364 4.467 4.170 -0.112 0.000 0.259 30 I C 0.562 176.719 176.117 0.066 0.000 1.151 30 I CA 0.022 61.345 61.300 0.038 0.000 1.470 30 I CB 0.125 38.130 38.000 0.009 0.000 1.112 30 I HN 0.255 nan 8.210 nan 0.000 0.437 31 A N -0.663 122.219 122.820 0.104 0.000 2.566 31 A HA 0.402 4.655 4.320 -0.112 0.000 0.292 31 A C -0.068 177.606 177.584 0.151 0.000 1.112 31 A CA -0.501 51.602 52.037 0.109 0.000 0.707 31 A CB 0.372 19.417 19.000 0.075 0.000 1.302 31 A HN 0.310 nan 8.150 nan 0.000 0.409 32 Y N 1.599 121.929 120.300 0.050 0.000 2.109 32 Y HA 0.037 4.521 4.550 -0.110 0.000 0.285 32 Y C 1.388 177.331 175.900 0.072 0.000 1.131 32 Y CA 1.950 60.072 58.100 0.036 0.000 1.121 32 Y CB -0.352 38.112 38.460 0.005 0.000 0.987 32 Y HN 0.556 nan 8.280 nan 0.000 0.495 33 S N 2.269 117.612 115.700 -0.595 0.000 2.474 33 S HA 0.328 4.731 4.470 -0.112 0.000 0.276 33 S C -0.700 173.806 174.600 -0.157 0.000 1.227 33 S CA -0.632 57.193 58.200 -0.625 0.000 1.050 33 S CB -0.195 62.743 63.200 -0.436 0.000 0.939 33 S HN 0.419 nan 8.310 nan 0.000 0.490 34 K N 3.220 123.613 120.400 -0.011 0.000 2.400 34 K HA 0.547 4.800 4.320 -0.112 0.000 0.246 34 K C -1.214 175.455 176.600 0.116 0.000 0.995 34 K CA -1.068 55.305 56.287 0.145 0.000 0.840 34 K CB 1.732 34.396 32.500 0.273 0.000 1.293 34 K HN 0.368 nan 8.250 nan 0.000 0.445 35 K N 1.337 121.765 120.400 0.047 0.000 2.687 35 K HA 0.275 4.528 4.320 -0.112 0.000 0.249 35 K C -1.862 174.704 176.600 -0.057 0.000 0.994 35 K CA -0.335 55.954 56.287 0.004 0.000 0.913 35 K CB 1.618 34.131 32.500 0.021 0.000 1.202 35 K HN 0.290 nan 8.250 nan 0.000 0.460 36 V N 3.029 122.793 119.914 -0.251 0.000 2.409 36 V HA 0.617 4.670 4.120 -0.112 0.000 0.291 36 V C -0.287 175.738 176.094 -0.114 0.000 1.020 36 V CA -0.623 61.491 62.300 -0.309 0.000 0.848 36 V CB 1.547 32.872 31.823 -0.830 0.000 0.990 36 V HN 0.893 nan 8.190 nan 0.000 0.430 37 T N 1.340 115.843 114.554 -0.085 0.000 2.896 37 T HA 0.797 5.080 4.350 -0.112 0.000 0.297 37 T C -0.947 173.672 174.700 -0.136 0.000 1.108 37 T CA -0.811 61.247 62.100 -0.070 0.000 1.004 37 T CB 1.978 70.830 68.868 -0.026 0.000 1.159 37 T HN 0.253 nan 8.240 nan 0.000 0.499 38 V N 1.706 121.517 119.914 -0.173 0.000 2.417 38 V HA 0.712 4.765 4.120 -0.112 0.000 0.291 38 V C -0.191 175.870 176.094 -0.055 0.000 1.024 38 V CA -0.840 61.339 62.300 -0.201 0.000 0.861 38 V CB 1.375 32.887 31.823 -0.517 0.000 0.985 38 V HN 0.931 nan 8.190 nan 0.000 0.436 39 V N 7.257 127.072 119.914 -0.165 0.000 2.407 39 V HA 0.717 4.770 4.120 -0.112 0.000 0.291 39 V C -0.911 175.339 176.094 0.260 0.000 1.018 39 V CA -0.346 61.906 62.300 -0.079 0.000 0.842 39 V CB 1.132 32.795 31.823 -0.267 0.000 0.996 39 V HN 0.820 nan 8.190 nan 0.000 0.426 40 Y N 4.824 125.211 120.300 0.144 0.000 2.602 40 Y HA 0.963 5.447 4.550 -0.110 0.000 0.330 40 Y C 0.076 175.778 175.900 -0.330 0.000 1.114 40 Y CA -0.730 57.371 58.100 0.002 0.000 1.182 40 Y CB 1.495 39.884 38.460 -0.118 0.000 1.305 40 Y HN 0.828 nan 8.280 nan 0.000 0.502 41 A N 1.341 123.766 122.820 -0.657 0.000 2.306 41 A HA 0.380 4.633 4.320 -0.112 0.000 0.330 41 A C -0.600 176.746 177.584 -0.397 0.000 1.146 41 A CA -0.676 50.787 52.037 -0.957 0.000 0.827 41 A CB 0.502 18.522 19.000 -1.633 0.000 1.178 41 A HN 0.855 nan 8.150 nan 0.000 0.490 42 D N 0.549 120.749 120.400 -0.334 0.000 2.405 42 D HA 0.111 4.684 4.640 -0.112 0.000 0.232 42 D C 1.664 177.887 176.300 -0.128 0.000 1.240 42 D CA 1.470 55.376 54.000 -0.158 0.000 0.881 42 D CB 0.541 41.261 40.800 -0.134 0.000 1.222 42 D HN 0.547 nan 8.370 nan 0.000 0.482 43 G N -0.200 108.559 108.800 -0.069 0.000 2.598 43 G HA2 -0.118 3.775 3.960 -0.112 0.000 0.215 43 G HA3 -0.118 3.775 3.960 -0.112 0.000 0.215 43 G C 1.029 175.894 174.900 -0.058 0.000 1.131 43 G CA 0.392 45.456 45.100 -0.061 0.000 0.785 43 G HN 0.350 nan 8.290 nan 0.000 0.539 44 S N -0.050 115.611 115.700 -0.066 0.000 2.539 44 S HA 0.198 4.601 4.470 -0.112 0.000 0.221 44 S C 0.472 175.024 174.600 -0.080 0.000 0.987 44 S CA 0.248 58.415 58.200 -0.054 0.000 0.929 44 S CB 0.331 63.510 63.200 -0.035 0.000 0.832 44 S HN 0.498 nan 8.310 nan 0.000 0.492 45 D N 2.215 122.529 120.400 -0.144 0.000 2.775 45 D HA -0.180 4.393 4.640 -0.112 0.000 0.235 45 D C -0.471 175.685 176.300 -0.240 0.000 1.120 45 D CA 0.389 54.254 54.000 -0.225 0.000 0.708 45 D CB -1.609 39.121 40.800 -0.117 0.000 1.084 45 D HN 0.468 nan 8.370 nan 0.000 0.434 46 N N -0.042 118.512 118.700 -0.243 0.000 2.372 46 N HA 0.275 4.948 4.740 -0.112 0.000 0.291 46 N C 0.438 175.819 175.510 -0.214 0.000 1.024 46 N CA -0.642 52.334 53.050 -0.124 0.000 0.873 46 N CB 0.498 38.955 38.487 -0.050 0.000 1.206 46 N HN 0.204 nan 8.380 nan 0.000 0.486 47 W N 1.940 123.225 121.300 -0.024 0.000 3.003 47 W HA 0.244 4.861 4.660 -0.073 0.000 0.257 47 W C 0.954 177.443 176.519 -0.049 0.000 1.308 47 W CA -0.316 57.012 57.345 -0.029 0.000 1.529 47 W CB -0.295 29.162 29.460 -0.004 0.000 1.115 47 W HN 0.689 nan 8.180 nan 0.000 0.659 48 N N 1.910 120.688 118.700 0.130 0.000 2.725 48 N HA -0.330 4.343 4.740 -0.112 0.000 0.251 48 N C -0.017 175.545 175.510 0.088 0.000 1.031 48 N CA 0.745 53.834 53.050 0.065 0.000 0.720 48 N CB -1.386 37.099 38.487 -0.002 0.000 0.930 48 N HN 0.301 nan 8.380 nan 0.000 0.543 49 N N 1.031 119.800 118.700 0.116 0.000 2.699 49 N HA -0.226 4.447 4.740 -0.112 0.000 0.256 49 N C -0.434 175.136 175.510 0.100 0.000 0.993 49 N CA 1.569 54.671 53.050 0.085 0.000 0.759 49 N CB -0.977 37.538 38.487 0.047 0.000 0.906 49 N HN 0.682 nan 8.380 nan 0.000 0.541 50 N N -3.138 115.667 118.700 0.174 0.000 2.753 50 N HA -0.184 4.489 4.740 -0.112 0.000 0.251 50 N C 1.025 176.611 175.510 0.127 0.000 1.097 50 N CA 1.250 54.428 53.050 0.214 0.000 0.786 50 N CB -1.422 37.174 38.487 0.182 0.000 1.137 50 N HN 0.697 nan 8.380 nan 0.000 0.566 51 G N -0.374 108.468 108.800 0.071 0.000 2.683 51 G HA2 -0.070 3.823 3.960 -0.112 0.000 0.213 51 G HA3 -0.070 3.823 3.960 -0.112 0.000 0.213 51 G C 0.621 175.483 174.900 -0.063 0.000 1.142 51 G CA -0.019 45.089 45.100 0.013 0.000 0.793 51 G HN 0.234 nan 8.290 nan 0.000 0.534 52 N N 1.330 119.912 118.700 -0.197 0.000 2.508 52 N HA 0.288 4.961 4.740 -0.112 0.000 0.253 52 N C -0.639 174.610 175.510 -0.436 0.000 1.145 52 N CA 0.273 53.017 53.050 -0.510 0.000 0.973 52 N CB 1.085 38.893 38.487 -1.133 0.000 1.305 52 N HN 0.197 nan 8.380 nan 0.000 0.506 53 I N 1.498 122.030 120.570 -0.063 0.000 2.648 53 I HA 0.447 4.550 4.170 -0.112 0.000 0.304 53 I C -0.087 176.152 176.117 0.204 0.000 1.009 53 I CA -0.810 60.535 61.300 0.076 0.000 1.114 53 I CB 2.318 40.345 38.000 0.045 0.000 1.293 53 I HN 0.156 nan 8.210 nan 0.000 0.449 54 I N 4.223 124.893 120.570 0.166 0.000 2.529 54 I HA 0.440 4.543 4.170 -0.112 0.000 0.284 54 I C -0.458 175.703 176.117 0.073 0.000 1.088 54 I CA -0.365 61.022 61.300 0.146 0.000 1.062 54 I CB 1.389 39.503 38.000 0.189 0.000 1.218 54 I HN 0.679 nan 8.210 nan 0.000 0.442 55 A N 6.398 129.278 122.820 0.099 0.000 2.450 55 A HA 0.753 5.006 4.320 -0.112 0.000 0.255 55 A C 0.229 177.911 177.584 0.163 0.000 1.096 55 A CA 0.085 52.189 52.037 0.111 0.000 0.778 55 A CB 0.376 19.446 19.000 0.118 0.000 1.031 55 A HN 0.951 nan 8.150 nan 0.000 0.494 56 A N 2.181 125.127 122.820 0.210 0.000 2.261 56 A HA 0.884 5.137 4.320 -0.112 0.000 0.323 56 A C 0.422 178.301 177.584 0.491 0.000 1.107 56 A CA 0.133 52.372 52.037 0.337 0.000 0.883 56 A CB 0.759 19.976 19.000 0.361 0.000 1.251 56 A HN 2.006 nan 8.150 nan 0.000 0.502 57 S N -1.009 114.947 115.700 0.426 0.000 2.618 57 S HA 0.631 5.034 4.470 -0.112 0.000 0.277 57 S C -0.702 173.635 174.600 -0.439 0.000 1.138 57 S CA -0.561 57.711 58.200 0.120 0.000 0.844 57 S CB 0.782 64.001 63.200 0.032 0.000 1.127 57 S HN 1.154 nan 8.310 nan 0.000 0.474 58 F N 2.704 121.850 119.950 -1.341 0.000 2.538 58 F HA 0.405 4.865 4.527 -0.113 0.000 0.371 58 F C 1.378 176.844 175.800 -0.556 0.000 1.087 58 F CA 0.679 57.850 58.000 -1.380 0.000 1.250 58 F CB 0.974 39.313 39.000 -1.102 0.000 1.110 58 F HN 0.846 nan 8.300 nan 0.000 0.570 59 S N 3.340 118.437 115.700 -1.005 0.000 2.691 59 S HA 0.629 5.032 4.470 -0.112 0.000 0.241 59 S C 0.566 174.672 174.600 -0.823 0.000 1.077 59 S CA 0.257 58.076 58.200 -0.636 0.000 0.900 59 S CB 0.117 63.114 63.200 -0.338 0.000 0.805 59 S HN 1.107 nan 8.310 nan 0.000 0.529 60 G N 1.581 109.757 108.800 -1.039 0.000 2.556 60 G HA2 0.542 4.435 3.960 -0.112 0.000 0.294 60 G HA3 0.542 4.435 3.960 -0.112 0.000 0.294 60 G C -3.631 171.046 174.900 -0.372 0.000 1.516 60 G CA -0.948 43.749 45.100 -0.670 0.000 0.824 60 G HN 0.137 nan 8.290 nan 0.000 0.535 61 P HA 0.480 nan 4.420 nan 0.000 0.276 61 P C -0.420 176.836 177.300 -0.074 0.000 1.252 61 P CA -0.447 62.675 63.100 0.037 0.000 0.802 61 P CB 1.661 33.460 31.700 0.166 0.000 1.035 62 I N 1.167 121.666 120.570 -0.118 0.000 2.330 62 I HA 0.105 4.208 4.170 -0.112 0.000 0.286 62 I C 1.069 177.180 176.117 -0.011 0.000 1.025 62 I CA -0.600 60.612 61.300 -0.146 0.000 1.197 62 I CB 0.974 38.824 38.000 -0.251 0.000 1.358 62 I HN 0.327 nan 8.210 nan 0.000 0.467 63 S N 4.231 119.942 115.700 0.018 0.000 2.558 63 S HA 0.282 4.685 4.470 -0.112 0.000 0.288 63 S C 1.237 175.858 174.600 0.036 0.000 1.318 63 S CA 0.196 58.417 58.200 0.034 0.000 1.056 63 S CB 1.054 64.276 63.200 0.037 0.000 0.853 63 S HN 1.165 nan 8.310 nan 0.000 0.505 64 G N 0.839 109.662 108.800 0.038 0.000 2.143 64 G HA2 -0.154 3.740 3.960 -0.112 0.000 0.249 64 G HA3 -0.154 3.740 3.960 -0.112 0.000 0.249 64 G C 0.152 175.082 174.900 0.049 0.000 0.981 64 G CA 0.614 45.736 45.100 0.038 0.000 0.665 64 G HN 2.143 nan 8.290 nan 0.000 0.528 65 S N -1.822 113.915 115.700 0.061 0.000 2.656 65 S HA 0.576 4.979 4.470 -0.112 0.000 0.273 65 S C -0.127 174.527 174.600 0.090 0.000 1.168 65 S CA 0.067 58.324 58.200 0.095 0.000 0.817 65 S CB 1.411 64.698 63.200 0.144 0.000 1.146 65 S HN 0.359 nan 8.310 nan 0.000 0.475 66 N N 0.051 118.803 118.700 0.087 0.000 2.376 66 N HA 0.269 4.942 4.740 -0.112 0.000 0.249 66 N C -1.440 173.977 175.510 -0.156 0.000 1.140 66 N CA -0.090 52.944 53.050 -0.027 0.000 0.870 66 N CB 0.141 38.576 38.487 -0.086 0.000 1.124 66 N HN 0.509 nan 8.380 nan 0.000 0.505 67 Y N 0.316 120.631 120.300 0.026 0.000 2.570 67 Y HA 0.324 4.806 4.550 -0.113 0.000 0.345 67 Y C -0.075 175.833 175.900 0.013 0.000 1.014 67 Y CA -0.805 57.317 58.100 0.037 0.000 1.063 67 Y CB 1.565 40.037 38.460 0.020 0.000 1.272 67 Y HN 0.134 nan 8.280 nan 0.000 0.477 68 E N -0.100 120.244 120.200 0.240 0.000 2.458 68 E HA 0.442 4.725 4.350 -0.112 0.000 0.278 68 E C -2.111 174.577 176.600 0.147 0.000 1.004 68 E CA -1.038 55.426 56.400 0.106 0.000 0.823 68 E CB 1.822 31.719 29.700 0.327 0.000 1.396 68 E HN 0.426 nan 8.360 nan 0.000 0.463 69 Y N -0.178 120.187 120.300 0.109 0.000 2.330 69 Y HA 0.445 4.927 4.550 -0.113 0.000 0.336 69 Y C -0.805 175.074 175.900 -0.034 0.000 1.036 69 Y CA -0.700 57.414 58.100 0.023 0.000 1.125 69 Y CB 1.021 39.401 38.460 -0.134 0.000 1.194 69 Y HN 0.439 nan 8.280 nan 0.000 0.469 70 W N 1.239 122.579 121.300 0.067 0.000 2.761 70 W HA 0.673 5.269 4.660 -0.105 0.000 0.340 70 W C -0.688 175.841 176.519 0.016 0.000 1.072 70 W CA -0.817 56.547 57.345 0.033 0.000 1.215 70 W CB 2.069 31.565 29.460 0.059 0.000 1.420 70 W HN 0.442 nan 8.180 nan 0.000 0.519 71 T N 0.126 114.789 114.554 0.181 0.000 2.900 71 T HA 0.822 5.105 4.350 -0.112 0.000 0.295 71 T C -1.218 173.579 174.700 0.162 0.000 1.044 71 T CA -0.790 61.353 62.100 0.072 0.000 0.995 71 T CB 1.586 70.392 68.868 -0.103 0.000 1.072 71 T HN 0.328 nan 8.240 nan 0.000 0.473 72 F N -0.928 118.966 119.950 -0.093 0.000 2.561 72 F HA 0.859 5.322 4.527 -0.107 0.000 0.313 72 F C -0.736 174.944 175.800 -0.200 0.000 1.126 72 F CA -1.005 56.923 58.000 -0.120 0.000 0.918 72 F CB 1.868 40.782 39.000 -0.143 0.000 1.199 72 F HN 0.735 nan 8.300 nan 0.000 0.444 73 S N 2.586 118.217 115.700 -0.115 0.000 2.603 73 S HA 0.908 5.311 4.470 -0.112 0.000 0.274 73 S C -1.243 173.347 174.600 -0.018 0.000 1.168 73 S CA 0.151 58.245 58.200 -0.177 0.000 0.963 73 S CB 1.113 64.199 63.200 -0.191 0.000 1.078 73 S HN 1.649 nan 8.310 nan 0.000 0.477 74 A N 2.671 125.503 122.820 0.021 0.000 2.599 74 A HA 0.823 5.076 4.320 -0.112 0.000 0.290 74 A C -0.982 176.648 177.584 0.076 0.000 1.101 74 A CA -0.712 51.363 52.037 0.063 0.000 0.674 74 A CB 1.374 20.437 19.000 0.104 0.000 1.277 74 A HN 0.692 nan 8.150 nan 0.000 0.419 75 S N 0.123 115.865 115.700 0.070 0.000 2.452 75 S HA 0.573 4.976 4.470 -0.112 0.000 0.284 75 S C -0.609 174.044 174.600 0.088 0.000 1.171 75 S CA -0.360 57.883 58.200 0.072 0.000 1.064 75 S CB 0.663 63.893 63.200 0.050 0.000 0.967 75 S HN 0.844 nan 8.310 nan 0.000 0.484 76 V N 4.222 124.208 119.914 0.120 0.000 2.623 76 V HA 0.400 4.453 4.120 -0.112 0.000 0.304 76 V C 0.261 176.463 176.094 0.180 0.000 1.054 76 V CA -0.780 61.577 62.300 0.094 0.000 0.882 76 V CB 2.071 33.846 31.823 -0.080 0.000 1.002 76 V HN 0.632 nan 8.190 nan 0.000 0.424 77 K N 2.262 122.740 120.400 0.130 0.000 2.352 77 K HA 0.394 4.647 4.320 -0.112 0.000 0.194 77 K C 0.694 177.380 176.600 0.143 0.000 1.038 77 K CA 0.723 57.096 56.287 0.144 0.000 1.023 77 K CB 0.885 33.436 32.500 0.085 0.000 0.840 77 K HN 0.880 nan 8.250 nan 0.000 0.519 78 G N 0.564 109.410 108.800 0.076 0.000 2.753 78 G HA2 0.568 4.461 3.960 -0.112 0.000 0.282 78 G HA3 0.568 4.461 3.960 -0.112 0.000 0.282 78 G C -1.605 173.248 174.900 -0.079 0.000 1.512 78 G CA -0.336 44.774 45.100 0.016 0.000 1.076 78 G HN 0.106 nan 8.290 nan 0.000 0.545 79 I N 2.147 122.578 120.570 -0.232 0.000 2.610 79 I HA 0.475 4.578 4.170 -0.112 0.000 0.289 79 I C 0.132 176.069 176.117 -0.301 0.000 1.163 79 I CA -0.928 60.180 61.300 -0.320 0.000 1.044 79 I CB 2.382 39.979 38.000 -0.671 0.000 1.251 79 I HN 0.437 nan 8.210 nan 0.000 0.424 80 K N 5.087 125.356 120.400 -0.218 0.000 2.190 80 K HA 0.257 4.510 4.320 -0.112 0.000 0.202 80 K C -0.193 176.323 176.600 -0.140 0.000 1.045 80 K CA 1.098 57.286 56.287 -0.166 0.000 0.976 80 K CB 0.337 32.742 32.500 -0.157 0.000 0.849 80 K HN 0.768 nan 8.250 nan 0.000 0.468 81 E N -1.970 118.128 120.200 -0.170 0.000 2.449 81 E HA 0.406 4.689 4.350 -0.112 0.000 0.278 81 E C -0.979 175.689 176.600 0.114 0.000 1.059 81 E CA -1.120 55.257 56.400 -0.039 0.000 0.854 81 E CB 1.375 31.070 29.700 -0.007 0.000 1.465 81 E HN -0.030 nan 8.360 nan 0.000 0.462 82 F N -1.419 118.616 119.950 0.142 0.000 2.773 82 F HA 0.726 5.187 4.527 -0.110 0.000 0.314 82 F C -1.924 174.186 175.800 0.517 0.000 1.160 82 F CA -1.119 57.085 58.000 0.340 0.000 0.920 82 F CB 1.014 40.127 39.000 0.189 0.000 1.323 82 F HN 0.648 nan 8.300 nan 0.000 0.457 83 Y N 0.197 120.805 120.300 0.513 0.000 2.609 83 Y HA 0.876 5.373 4.550 -0.088 0.000 0.342 83 Y C -1.752 174.407 175.900 0.430 0.000 1.058 83 Y CA -1.946 56.337 58.100 0.305 0.000 1.055 83 Y CB 1.668 40.214 38.460 0.143 0.000 1.292 83 Y HN 0.688 nan 8.280 nan 0.000 0.476 84 I N 2.514 123.292 120.570 0.347 0.000 2.433 84 I HA 0.431 4.534 4.170 -0.112 0.000 0.292 84 I C -0.678 175.593 176.117 0.255 0.000 1.001 84 I CA -0.928 60.484 61.300 0.186 0.000 1.119 84 I CB 1.992 40.132 38.000 0.234 0.000 1.289 84 I HN 0.618 nan 8.210 nan 0.000 0.438 85 K N 5.472 125.930 120.400 0.097 0.000 2.259 85 K HA 0.449 4.702 4.320 -0.112 0.000 0.252 85 K C -1.942 174.674 176.600 0.027 0.000 0.936 85 K CA -0.583 55.744 56.287 0.067 0.000 0.810 85 K CB 1.935 34.479 32.500 0.073 0.000 1.143 85 K HN 0.504 nan 8.250 nan 0.000 0.427 86 Y N 2.592 122.777 120.300 -0.192 0.000 2.354 86 Y HA 0.339 4.822 4.550 -0.112 0.000 0.330 86 Y C -1.608 174.205 175.900 -0.146 0.000 1.011 86 Y CA -1.100 56.910 58.100 -0.150 0.000 1.099 86 Y CB 1.604 40.027 38.460 -0.061 0.000 1.179 86 Y HN 0.661 nan 8.280 nan 0.000 0.442 87 E N 5.231 125.362 120.200 -0.114 0.000 2.176 87 E HA 0.672 4.955 4.350 -0.112 0.000 0.267 87 E C -1.641 174.783 176.600 -0.293 0.000 0.893 87 E CA -1.018 55.206 56.400 -0.293 0.000 0.761 87 E CB 3.029 32.629 29.700 -0.167 0.000 1.133 87 E HN 0.418 nan 8.360 nan 0.000 0.409 88 V N 1.740 121.437 119.914 -0.361 0.000 3.023 88 V HA 0.161 4.214 4.120 -0.112 0.000 0.294 88 V C -0.721 175.285 176.094 -0.147 0.000 1.324 88 V CA -0.346 61.831 62.300 -0.205 0.000 0.979 88 V CB 2.087 33.793 31.823 -0.194 0.000 1.093 88 V HN 0.815 nan 8.190 nan 0.000 0.434 89 S N 4.069 119.723 115.700 -0.077 0.000 3.614 89 S HA -0.176 4.227 4.470 -0.112 0.000 0.360 89 S C 1.373 175.920 174.600 -0.087 0.000 1.023 89 S CA 1.585 59.753 58.200 -0.054 0.000 1.114 89 S CB -1.474 61.712 63.200 -0.024 0.000 0.907 89 S HN 2.746 nan 8.310 nan 0.000 0.470 90 G N -0.202 108.533 108.800 -0.107 0.000 2.186 90 G HA2 -0.354 3.539 3.960 -0.112 0.000 0.266 90 G HA3 -0.354 3.539 3.960 -0.112 0.000 0.266 90 G C -0.023 174.767 174.900 -0.182 0.000 0.982 90 G CA 1.154 46.182 45.100 -0.120 0.000 0.670 90 G HN 0.664 nan 8.290 nan 0.000 0.533 91 K N -0.156 120.085 120.400 -0.265 0.000 2.166 91 K HA 0.645 4.898 4.320 -0.112 0.000 0.245 91 K C -0.427 175.795 176.600 -0.630 0.000 0.967 91 K CA -0.471 55.561 56.287 -0.425 0.000 0.863 91 K CB 1.587 33.827 32.500 -0.432 0.000 1.107 91 K HN 0.065 nan 8.250 nan 0.000 0.436 92 T N 1.226 115.345 114.554 -0.724 0.000 2.885 92 T HA 0.545 4.828 4.350 -0.112 0.000 0.285 92 T C -1.294 172.830 174.700 -0.961 0.000 1.019 92 T CA -0.566 61.096 62.100 -0.730 0.000 1.010 92 T CB 0.472 69.057 68.868 -0.472 0.000 1.022 92 T HN 0.306 nan 8.240 nan 0.000 0.466 93 Y N 0.447 120.514 120.300 -0.388 0.000 2.605 93 Y HA 0.720 5.204 4.550 -0.109 0.000 0.343 93 Y C -0.915 174.838 175.900 -0.246 0.000 1.036 93 Y CA -1.190 56.802 58.100 -0.180 0.000 1.065 93 Y CB 1.571 40.003 38.460 -0.047 0.000 1.288 93 Y HN 0.590 nan 8.280 nan 0.000 0.481 94 Y N -0.561 119.904 120.300 0.274 0.000 2.597 94 Y HA 0.413 4.912 4.550 -0.084 0.000 0.340 94 Y C -1.229 174.800 175.900 0.214 0.000 1.097 94 Y CA -1.370 56.869 58.100 0.233 0.000 1.037 94 Y CB 1.976 40.535 38.460 0.165 0.000 1.305 94 Y HN 0.449 nan 8.280 nan 0.000 0.463 95 D N 1.372 122.023 120.400 0.418 0.000 2.440 95 D HA 0.212 4.785 4.640 -0.112 0.000 0.252 95 D C -0.819 175.626 176.300 0.240 0.000 1.180 95 D CA -0.587 53.596 54.000 0.305 0.000 0.894 95 D CB 0.327 41.330 40.800 0.340 0.000 1.111 95 D HN 0.658 nan 8.370 nan 0.000 0.544 96 N N 2.617 121.363 118.700 0.076 0.000 2.338 96 N HA 0.092 4.765 4.740 -0.112 0.000 0.251 96 N C -0.016 175.330 175.510 -0.273 0.000 1.199 96 N CA -0.616 52.381 53.050 -0.088 0.000 0.879 96 N CB -0.350 38.043 38.487 -0.158 0.000 1.159 96 N HN 0.319 nan 8.380 nan 0.000 0.514 97 N N 1.959 120.445 118.700 -0.356 0.000 2.686 97 N HA -0.314 4.359 4.740 -0.112 0.000 0.261 97 N C -1.210 174.163 175.510 -0.229 0.000 1.001 97 N CA 0.982 53.769 53.050 -0.439 0.000 0.764 97 N CB -1.894 35.916 38.487 -1.129 0.000 0.898 97 N HN 0.584 nan 8.380 nan 0.000 0.544 98 N N -0.032 118.595 118.700 -0.122 0.000 2.705 98 N HA -0.264 4.409 4.740 -0.112 0.000 0.255 98 N C -0.219 175.227 175.510 -0.106 0.000 1.008 98 N CA 0.739 53.740 53.050 -0.082 0.000 0.742 98 N CB -1.012 37.447 38.487 -0.047 0.000 0.906 98 N HN 0.642 nan 8.380 nan 0.000 0.541 99 S N -3.914 111.702 115.700 -0.141 0.000 2.857 99 S HA -0.313 4.090 4.470 -0.112 0.000 0.268 99 S C 1.254 175.757 174.600 -0.162 0.000 1.297 99 S CA 1.099 59.202 58.200 -0.163 0.000 1.280 99 S CB -1.289 61.831 63.200 -0.134 0.000 1.562 99 S HN 0.877 nan 8.310 nan 0.000 0.661 100 A N 0.597 123.320 122.820 -0.162 0.000 2.220 100 A HA 0.513 4.766 4.320 -0.112 0.000 0.211 100 A C 0.514 178.005 177.584 -0.156 0.000 1.176 100 A CA 0.947 52.905 52.037 -0.133 0.000 0.834 100 A CB -0.210 18.727 19.000 -0.104 0.000 0.868 100 A HN 0.818 nan 8.150 nan 0.000 0.488 101 N N -2.931 115.611 118.700 -0.263 0.000 6.481 101 N HA -0.212 4.461 4.740 -0.112 0.000 0.407 101 N C -1.125 174.097 175.510 -0.480 0.000 0.969 101 N CA 1.052 53.909 53.050 -0.320 0.000 1.867 101 N CB -0.718 37.770 38.487 0.003 0.000 0.742 101 N HN 0.282 nan 8.380 nan 0.000 0.489 102 Y N 0.512 120.559 120.300 -0.422 0.000 2.367 102 Y HA 0.236 4.722 4.550 -0.106 0.000 0.342 102 Y C 0.296 175.964 175.900 -0.385 0.000 0.979 102 Y CA -0.384 57.360 58.100 -0.592 0.000 1.161 102 Y CB 0.823 38.450 38.460 -1.388 0.000 1.155 102 Y HN 0.176 nan 8.280 nan 0.000 0.503 103 Q N 2.494 122.299 119.800 0.008 0.000 2.288 103 Q HA 0.348 4.621 4.340 -0.112 0.000 0.254 103 Q C -0.696 175.385 176.000 0.135 0.000 0.932 103 Q CA -0.445 55.389 55.803 0.053 0.000 0.902 103 Q CB 1.953 30.736 28.738 0.075 0.000 1.203 103 Q HN 0.431 nan 8.270 nan 0.000 0.415 104 V N 2.318 122.285 119.914 0.090 0.000 2.357 104 V HA 0.116 4.169 4.120 -0.112 0.000 0.284 104 V C 1.054 177.209 176.094 0.100 0.000 1.018 104 V CA -0.217 62.170 62.300 0.146 0.000 0.841 104 V CB 1.298 33.052 31.823 -0.115 0.000 0.991 104 V HN 0.912 nan 8.190 nan 0.000 0.437 105 S N 2.300 118.104 115.700 0.174 0.000 2.562 105 S HA -0.001 4.402 4.470 -0.112 0.000 0.221 105 S C 0.995 175.678 174.600 0.138 0.000 0.975 105 S CA 0.509 58.786 58.200 0.128 0.000 0.918 105 S CB -0.257 63.018 63.200 0.126 0.000 0.772 105 S HN 1.319 nan 8.310 nan 0.000 0.531 106 T N 0.000 114.683 114.554 0.215 0.000 3.816 106 T HA 0.000 4.283 4.350 -0.112 0.000 0.228 106 T CA 0.000 62.299 62.100 0.332 0.000 1.349 106 T CB 0.000 69.072 68.868 0.339 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658