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 2af7_1_G DATA FIRST_RESID 2 DATA SEQUENCE ERYRRGXEIL NRXNRKSYTA IRDELEDVAP DLARFVAEFA YGDVYSRGVL DATA SEQUENCE DLKTRELLTL AALTVLRADD QLKSHVRGAL NAGCSKDEII EVXIQXAVYA DATA SEQUENCE GFPAAINAVL AAKEVFTE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.536 176.600 -0.106 0.000 1.382 2 E CA 0.000 56.406 56.400 0.009 0.000 0.976 2 E CB 0.000 29.776 29.700 0.126 0.000 0.812 3 R N 1.197 121.686 120.500 -0.018 0.000 2.391 3 R HA 0.016 4.356 4.340 -0.000 0.000 0.225 3 R C 1.102 177.416 176.300 0.023 0.000 1.079 3 R CA 0.178 56.258 56.100 -0.033 0.000 1.147 3 R CB -0.545 29.762 30.300 0.011 0.000 1.103 3 R HN 0.352 nan 8.270 nan 0.000 0.499 4 Y N -0.548 119.776 120.300 0.041 0.000 2.632 4 Y HA 0.055 4.605 4.550 0.000 0.000 0.301 4 Y C 1.456 177.374 175.900 0.029 0.000 1.172 4 Y CA -0.139 57.993 58.100 0.054 0.000 1.328 4 Y CB -0.306 38.197 38.460 0.071 0.000 1.016 4 Y HN -0.133 nan 8.280 nan 0.000 0.529 5 R N 0.328 120.709 120.500 -0.198 0.000 2.152 5 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 5 R C 2.055 178.331 176.300 -0.041 0.000 1.117 5 R CA 1.163 57.160 56.100 -0.173 0.000 0.981 5 R CB -0.331 29.831 30.300 -0.231 0.000 0.870 5 R HN 0.257 nan 8.270 nan 0.000 0.451 6 R N 1.512 122.011 120.500 -0.002 0.000 2.096 6 R HA -0.091 4.249 4.340 -0.000 0.000 0.240 6 R C 1.104 177.423 176.300 0.032 0.000 1.139 6 R CA 1.584 57.693 56.100 0.016 0.000 0.952 6 R CB -1.111 29.214 30.300 0.041 0.000 0.854 6 R HN 0.268 nan 8.270 nan 0.000 0.436 10 I N 1.101 121.638 120.570 -0.055 0.000 2.726 10 I HA -0.008 4.162 4.170 -0.000 0.000 0.243 10 I C 2.391 178.481 176.117 -0.045 0.000 1.082 10 I CA 0.742 62.047 61.300 0.009 0.000 1.447 10 I CB -1.331 36.730 38.000 0.103 0.000 1.250 10 I HN 0.239 nan 8.210 nan 0.000 0.453 11 L N -0.160 120.952 121.223 -0.185 0.000 2.465 11 L HA 0.097 4.437 4.340 -0.000 0.000 0.224 11 L C 1.818 178.526 176.870 -0.269 0.000 1.145 11 L CA 1.489 56.102 54.840 -0.379 0.000 0.834 11 L CB -1.142 40.324 42.059 -0.989 0.000 0.944 11 L HN 0.080 nan 8.230 nan 0.000 0.451 12 N N 0.374 118.920 118.700 -0.257 0.000 2.309 12 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 12 N C 0.705 176.135 175.510 -0.134 0.000 1.018 12 N CA 0.584 53.464 53.050 -0.283 0.000 0.876 12 N CB 0.094 38.363 38.487 -0.363 0.000 0.972 12 N HN 0.570 nan 8.380 nan 0.000 0.434 16 R N 0.982 121.508 120.500 0.044 0.000 2.075 16 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 16 R C 1.846 178.223 176.300 0.128 0.000 1.126 16 R CA 1.543 57.744 56.100 0.169 0.000 0.963 16 R CB -0.814 29.574 30.300 0.146 0.000 0.858 16 R HN 0.390 nan 8.270 nan 0.000 0.435 17 K N 0.485 120.908 120.400 0.038 0.000 2.152 17 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 17 K C 2.495 179.078 176.600 -0.029 0.000 1.048 17 K CA 1.601 57.883 56.287 -0.009 0.000 0.933 17 K CB -0.188 32.308 32.500 -0.007 0.000 0.721 17 K HN 0.417 nan 8.250 nan 0.000 0.447 18 S N 0.587 116.279 115.700 -0.013 0.000 2.368 18 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 18 S C 2.009 176.601 174.600 -0.012 0.000 1.029 18 S CA 0.972 59.155 58.200 -0.029 0.000 0.988 18 S CB -0.334 62.830 63.200 -0.060 0.000 0.838 18 S HN 0.447 nan 8.310 nan 0.000 0.462 19 Y N 2.892 123.128 120.300 -0.106 0.000 2.128 19 Y HA -0.085 4.465 4.550 0.000 0.000 0.284 19 Y C 2.206 178.068 175.900 -0.063 0.000 1.154 19 Y CA 2.155 60.195 58.100 -0.101 0.000 1.149 19 Y CB -1.405 36.989 38.460 -0.111 0.000 0.976 19 Y HN 0.357 nan 8.280 nan 0.000 0.505 20 T N -1.664 112.571 114.554 -0.531 0.000 3.509 20 T HA 0.541 4.891 4.350 -0.000 0.000 0.250 20 T C 0.869 175.406 174.700 -0.271 0.000 1.076 20 T CA 0.303 62.053 62.100 -0.584 0.000 0.966 20 T CB -0.521 68.112 68.868 -0.391 0.000 1.046 20 T HN 0.512 nan 8.240 nan 0.000 0.591 21 A N 1.801 124.507 122.820 -0.189 0.000 1.865 21 A HA 0.390 4.710 4.320 -0.000 0.000 0.204 21 A C 1.474 179.011 177.584 -0.078 0.000 1.791 21 A CA 0.164 52.138 52.037 -0.105 0.000 1.067 21 A CB -0.291 18.671 19.000 -0.064 0.000 1.069 21 A HN 0.549 nan 8.150 nan 0.000 0.556 22 I N 1.362 121.898 120.570 -0.056 0.000 3.294 22 I HA -0.068 4.102 4.170 -0.000 0.000 0.287 22 I C 1.648 177.744 176.117 -0.035 0.000 1.328 22 I CA 1.111 62.394 61.300 -0.028 0.000 1.375 22 I CB -1.168 36.832 38.000 -0.001 0.000 1.045 22 I HN 0.463 nan 8.210 nan 0.000 0.522 23 R N -0.004 120.455 120.500 -0.068 0.000 2.297 23 R HA 0.101 4.441 4.340 -0.000 0.000 0.197 23 R C -0.049 176.220 176.300 -0.052 0.000 0.943 23 R CA 0.377 56.440 56.100 -0.062 0.000 1.038 23 R CB -0.539 29.700 30.300 -0.102 0.000 0.957 23 R HN 0.232 nan 8.270 nan 0.000 0.484 24 D N 1.515 121.885 120.400 -0.050 0.000 2.676 24 D HA 0.004 4.644 4.640 -0.000 0.000 0.239 24 D C 0.382 176.667 176.300 -0.026 0.000 1.213 24 D CA 0.396 54.373 54.000 -0.038 0.000 0.835 24 D CB 0.539 41.316 40.800 -0.038 0.000 1.009 24 D HN 0.568 nan 8.370 nan 0.000 0.479 25 E N -0.280 119.905 120.200 -0.024 0.000 2.673 25 E HA 0.059 4.409 4.350 -0.000 0.000 0.215 25 E C 1.165 177.752 176.600 -0.022 0.000 0.935 25 E CA 0.024 56.413 56.400 -0.017 0.000 1.341 25 E CB 0.307 30.000 29.700 -0.010 0.000 1.277 25 E HN 0.105 nan 8.360 nan 0.000 0.667 26 L N 1.789 122.996 121.223 -0.027 0.000 2.465 26 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 26 L C 1.894 178.749 176.870 -0.026 0.000 1.145 26 L CA 0.921 55.743 54.840 -0.029 0.000 0.834 26 L CB -0.007 42.036 42.059 -0.027 0.000 0.944 26 L HN 0.172 nan 8.230 nan 0.000 0.451 27 E N -1.196 118.991 120.200 -0.022 0.000 2.501 27 E HA -0.023 4.327 4.350 -0.000 0.000 0.200 27 E C 0.435 177.026 176.600 -0.015 0.000 1.016 27 E CA 0.251 56.640 56.400 -0.019 0.000 0.921 27 E CB 0.461 30.151 29.700 -0.017 0.000 1.034 27 E HN 0.424 nan 8.360 nan 0.000 0.468 28 D N -0.102 120.289 120.400 -0.015 0.000 3.137 28 D HA 0.046 4.686 4.640 -0.000 0.000 0.236 28 D C 0.016 176.310 176.300 -0.011 0.000 1.557 28 D CA 0.298 54.291 54.000 -0.011 0.000 1.305 28 D CB 0.510 41.306 40.800 -0.008 0.000 1.065 28 D HN -0.038 nan 8.370 nan 0.000 0.290 29 V N 1.161 121.068 119.914 -0.011 0.000 2.785 29 V HA 0.663 4.783 4.120 -0.000 0.000 0.300 29 V C -0.026 176.052 176.094 -0.027 0.000 1.062 29 V CA -0.325 61.968 62.300 -0.011 0.000 1.029 29 V CB 0.830 32.652 31.823 -0.002 0.000 1.024 29 V HN 0.480 nan 8.190 nan 0.000 0.477 30 A N 8.045 130.846 122.820 -0.033 0.000 2.584 30 A HA 0.228 4.548 4.320 -0.000 0.000 0.239 30 A C -0.930 176.599 177.584 -0.091 0.000 1.043 30 A CA -0.066 51.936 52.037 -0.058 0.000 0.756 30 A CB -0.374 18.588 19.000 -0.062 0.000 0.963 30 A HN 0.861 nan 8.150 nan 0.000 0.511 31 P HA -0.164 nan 4.420 nan 0.000 0.231 31 P C 0.173 177.344 177.300 -0.216 0.000 1.154 31 P CA 1.138 64.168 63.100 -0.115 0.000 0.762 31 P CB 0.102 31.750 31.700 -0.087 0.000 0.790 32 D N -0.304 119.920 120.400 -0.292 0.000 2.182 32 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 32 D C 1.944 177.813 176.300 -0.718 0.000 0.986 32 D CA 0.730 54.359 54.000 -0.618 0.000 0.847 32 D CB -0.761 39.716 40.800 -0.538 0.000 0.942 32 D HN 0.182 nan 8.370 nan 0.000 0.467 33 L N 0.514 121.583 121.223 -0.258 0.000 2.005 33 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 33 L C 2.161 179.013 176.870 -0.031 0.000 1.072 33 L CA 1.564 56.388 54.840 -0.028 0.000 0.744 33 L CB -0.497 41.585 42.059 0.038 0.000 0.895 33 L HN -0.002 nan 8.230 nan 0.000 0.433 34 A N -0.763 122.018 122.820 -0.064 0.000 2.076 34 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 34 A C 2.413 179.958 177.584 -0.066 0.000 1.160 34 A CA 1.788 53.806 52.037 -0.031 0.000 0.653 34 A CB -0.620 18.362 19.000 -0.030 0.000 0.801 34 A HN 0.482 nan 8.150 nan 0.000 0.455 35 R N -1.376 119.000 120.500 -0.206 0.000 2.060 35 R HA -0.062 4.278 4.340 -0.000 0.000 0.225 35 R C 1.785 177.989 176.300 -0.161 0.000 1.155 35 R CA 1.592 57.503 56.100 -0.316 0.000 0.930 35 R CB -0.489 29.475 30.300 -0.561 0.000 0.829 35 R HN 0.388 nan 8.270 nan 0.000 0.433 36 F N 0.968 120.882 119.950 -0.059 0.000 2.141 36 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 36 F C 2.364 178.240 175.800 0.127 0.000 1.079 36 F CA 1.001 59.021 58.000 0.033 0.000 1.264 36 F CB -1.179 37.843 39.000 0.037 0.000 1.011 36 F HN -0.080 nan 8.300 nan 0.000 0.487 37 V N -0.119 119.962 119.914 0.277 0.000 2.324 37 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 37 V C 2.514 178.749 176.094 0.235 0.000 1.060 37 V CA 2.052 64.501 62.300 0.248 0.000 1.042 37 V CB -1.419 30.511 31.823 0.177 0.000 0.650 37 V HN 0.416 nan 8.190 nan 0.000 0.450 38 A N -0.969 121.944 122.820 0.156 0.000 1.887 38 A HA -0.105 4.215 4.320 -0.000 0.000 0.212 38 A C 2.263 179.964 177.584 0.195 0.000 1.198 38 A CA 1.081 53.207 52.037 0.149 0.000 0.628 38 A CB -0.443 18.627 19.000 0.117 0.000 0.847 38 A HN 0.517 nan 8.150 nan 0.000 0.449 39 E N -2.262 118.037 120.200 0.164 0.000 2.333 39 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 39 E C 1.055 177.855 176.600 0.334 0.000 1.007 39 E CA 1.325 57.852 56.400 0.213 0.000 0.845 39 E CB -0.025 29.738 29.700 0.104 0.000 0.766 39 E HN 0.635 nan 8.360 nan 0.000 0.507 40 F N -1.495 118.541 119.950 0.143 0.000 2.072 40 F HA 0.331 4.858 4.527 -0.000 0.000 0.284 40 F C 1.522 177.379 175.800 0.095 0.000 0.941 40 F CA 0.656 58.714 58.000 0.098 0.000 1.151 40 F CB -0.583 38.443 39.000 0.044 0.000 1.308 40 F HN -0.047 nan 8.300 nan 0.000 0.677 41 A N 1.077 123.915 122.820 0.029 0.000 1.830 41 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 41 A C 1.781 179.281 177.584 -0.140 0.000 1.218 41 A CA 2.153 54.111 52.037 -0.133 0.000 0.628 41 A CB -1.661 17.396 19.000 0.096 0.000 0.860 41 A HN 0.507 nan 8.150 nan 0.000 0.454 42 Y N -0.492 119.742 120.300 -0.110 0.000 2.181 42 Y HA -0.006 4.544 4.550 -0.000 0.000 0.253 42 Y C 2.952 178.840 175.900 -0.019 0.000 1.066 42 Y CA 1.622 59.633 58.100 -0.148 0.000 1.060 42 Y CB -1.208 37.148 38.460 -0.174 0.000 1.002 42 Y HN 0.364 nan 8.280 nan 0.000 0.475 43 G N -0.891 108.037 108.800 0.214 0.000 2.626 43 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.224 43 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.224 43 G C 1.293 176.260 174.900 0.112 0.000 1.095 43 G CA 1.758 46.950 45.100 0.154 0.000 0.738 43 G HN 0.455 nan 8.290 nan 0.000 0.600 44 D N -1.281 119.157 120.400 0.064 0.000 2.388 44 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 44 D C 2.363 178.630 176.300 -0.054 0.000 1.035 44 D CA 0.276 54.292 54.000 0.026 0.000 0.875 44 D CB 0.525 41.368 40.800 0.072 0.000 0.984 44 D HN 0.216 nan 8.370 nan 0.000 0.508 45 V N -0.091 119.762 119.914 -0.102 0.000 2.721 45 V HA -0.030 4.090 4.120 -0.000 0.000 0.236 45 V C 1.911 178.013 176.094 0.013 0.000 1.116 45 V CA 0.263 62.503 62.300 -0.100 0.000 1.148 45 V CB -0.621 31.074 31.823 -0.213 0.000 0.886 45 V HN 0.023 nan 8.190 nan 0.000 0.490 46 Y N 2.305 122.520 120.300 -0.142 0.000 2.193 46 Y HA -0.155 4.395 4.550 -0.000 0.000 0.285 46 Y C 2.190 178.068 175.900 -0.037 0.000 1.166 46 Y CA 1.245 59.285 58.100 -0.099 0.000 1.181 46 Y CB -0.480 37.922 38.460 -0.098 0.000 0.976 46 Y HN 0.371 nan 8.280 nan 0.000 0.520 47 S N 1.445 117.229 115.700 0.139 0.000 4.051 47 S HA 0.339 4.809 4.470 -0.000 0.000 0.215 47 S C -0.151 174.467 174.600 0.030 0.000 1.289 47 S CA -0.451 57.798 58.200 0.083 0.000 0.907 47 S CB -0.716 62.534 63.200 0.084 0.000 1.603 47 S HN 0.250 nan 8.310 nan 0.000 0.453 48 R N 0.787 121.286 120.500 -0.001 0.000 2.512 48 R HA 0.353 4.693 4.340 -0.000 0.000 0.291 48 R C 0.440 176.720 176.300 -0.033 0.000 1.097 48 R CA -0.563 55.524 56.100 -0.022 0.000 0.940 48 R CB 1.604 31.878 30.300 -0.043 0.000 1.198 48 R HN 0.504 nan 8.270 nan 0.000 0.429 49 G N 1.656 110.444 108.800 -0.021 0.000 3.325 49 G HA2 0.132 4.092 3.960 -0.000 0.000 0.242 49 G HA3 0.132 4.092 3.960 -0.000 0.000 0.242 49 G C 0.590 175.472 174.900 -0.031 0.000 1.120 49 G CA -0.012 45.075 45.100 -0.023 0.000 1.778 49 G HN 0.343 nan 8.290 nan 0.000 0.610 50 V N -0.658 119.228 119.914 -0.046 0.000 2.788 50 V HA 0.286 4.406 4.120 -0.000 0.000 0.241 50 V C 0.480 176.540 176.094 -0.057 0.000 1.083 50 V CA 0.525 62.797 62.300 -0.048 0.000 1.103 50 V CB 0.079 31.870 31.823 -0.053 0.000 0.800 50 V HN 0.217 nan 8.190 nan 0.000 0.476 51 L N 0.841 122.018 121.223 -0.077 0.000 2.365 51 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 51 L C 0.295 177.116 176.870 -0.082 0.000 1.000 51 L CA 0.100 54.889 54.840 -0.084 0.000 0.819 51 L CB 0.773 42.764 42.059 -0.113 0.000 1.284 51 L HN 0.299 nan 8.230 nan 0.000 0.418 52 D N 1.222 121.587 120.400 -0.059 0.000 2.351 52 D HA 0.015 4.655 4.640 -0.000 0.000 0.232 52 D C 1.119 177.386 176.300 -0.054 0.000 1.275 52 D CA 0.761 54.736 54.000 -0.042 0.000 0.882 52 D CB 0.418 41.202 40.800 -0.028 0.000 1.221 52 D HN 0.681 nan 8.370 nan 0.000 0.485 53 L N -0.311 120.899 121.223 -0.022 0.000 2.007 53 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 53 L C 2.713 179.580 176.870 -0.004 0.000 1.073 53 L CA 2.041 56.877 54.840 -0.006 0.000 0.744 53 L CB -0.456 41.633 42.059 0.050 0.000 0.898 53 L HN 0.614 nan 8.230 nan 0.000 0.435 54 K N -1.135 119.273 120.400 0.013 0.000 2.144 54 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 54 K C 1.928 178.528 176.600 -0.001 0.000 1.047 54 K CA 2.086 58.386 56.287 0.021 0.000 0.927 54 K CB -0.509 32.001 32.500 0.017 0.000 0.716 54 K HN 0.453 nan 8.250 nan 0.000 0.454 55 T N 0.507 115.040 114.554 -0.034 0.000 2.701 55 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 55 T C 1.786 176.432 174.700 -0.089 0.000 1.040 55 T CA 1.171 63.238 62.100 -0.056 0.000 1.147 55 T CB -0.104 68.723 68.868 -0.069 0.000 0.865 55 T HN 0.260 nan 8.240 nan 0.000 0.426 56 R N 0.822 121.224 120.500 -0.163 0.000 2.127 56 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 56 R C 2.512 178.738 176.300 -0.125 0.000 1.134 56 R CA 1.028 56.956 56.100 -0.288 0.000 0.975 56 R CB -0.085 29.800 30.300 -0.691 0.000 0.865 56 R HN 0.371 nan 8.270 nan 0.000 0.447 57 E N 0.413 120.622 120.200 0.016 0.000 2.072 57 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 57 E C 1.964 178.617 176.600 0.087 0.000 0.982 57 E CA 0.810 57.302 56.400 0.153 0.000 0.803 57 E CB -0.083 29.724 29.700 0.180 0.000 0.755 57 E HN 0.145 nan 8.360 nan 0.000 0.453 58 L N 0.791 122.037 121.223 0.037 0.000 2.056 58 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 58 L C 2.395 179.261 176.870 -0.008 0.000 1.078 58 L CA 1.183 56.036 54.840 0.022 0.000 0.749 58 L CB -0.639 41.426 42.059 0.009 0.000 0.901 58 L HN 0.087 nan 8.230 nan 0.000 0.433 59 L N -1.648 119.553 121.223 -0.036 0.000 2.083 59 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 59 L C 2.264 179.100 176.870 -0.056 0.000 1.083 59 L CA 1.506 56.310 54.840 -0.059 0.000 0.752 59 L CB -0.898 41.108 42.059 -0.090 0.000 0.899 59 L HN 0.225 nan 8.230 nan 0.000 0.433 60 T N 0.091 114.617 114.554 -0.047 0.000 2.867 60 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 60 T C 1.975 176.629 174.700 -0.076 0.000 1.057 60 T CA 0.926 62.976 62.100 -0.085 0.000 1.136 60 T CB -0.102 68.700 68.868 -0.109 0.000 0.874 60 T HN 0.194 nan 8.240 nan 0.000 0.466 61 L N 0.616 121.828 121.223 -0.018 0.000 2.056 61 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 61 L C 3.046 179.904 176.870 -0.019 0.000 1.078 61 L CA 1.195 56.035 54.840 -0.000 0.000 0.749 61 L CB -0.682 41.395 42.059 0.030 0.000 0.901 61 L HN 0.248 nan 8.230 nan 0.000 0.433 62 A N 0.155 122.960 122.820 -0.025 0.000 1.877 62 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 62 A C 2.523 180.087 177.584 -0.034 0.000 1.186 62 A CA 1.842 53.862 52.037 -0.029 0.000 0.620 62 A CB -0.762 18.214 19.000 -0.040 0.000 0.822 62 A HN 0.406 nan 8.150 nan 0.000 0.443 63 A N -0.451 122.341 122.820 -0.047 0.000 1.933 63 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 63 A C 1.944 179.504 177.584 -0.039 0.000 1.175 63 A CA 1.460 53.469 52.037 -0.046 0.000 0.628 63 A CB -0.521 18.443 19.000 -0.060 0.000 0.814 63 A HN 0.478 nan 8.150 nan 0.000 0.444 64 L N -0.642 120.553 121.223 -0.047 0.000 2.591 64 L HA 0.012 4.352 4.340 -0.000 0.000 0.228 64 L C 1.964 178.823 176.870 -0.017 0.000 1.133 64 L CA 0.658 55.477 54.840 -0.034 0.000 0.880 64 L CB -0.388 41.643 42.059 -0.046 0.000 1.033 64 L HN 0.302 nan 8.230 nan 0.000 0.450 65 T N -0.776 113.768 114.554 -0.016 0.000 2.939 65 T HA -0.051 4.299 4.350 -0.000 0.000 0.254 65 T C 2.037 176.734 174.700 -0.005 0.000 1.041 65 T CA 0.642 62.735 62.100 -0.011 0.000 1.142 65 T CB 0.171 69.031 68.868 -0.013 0.000 0.874 65 T HN 0.015 nan 8.240 nan 0.000 0.452 66 V N 1.945 121.857 119.914 -0.003 0.000 2.407 66 V HA -0.061 4.059 4.120 -0.000 0.000 0.248 66 V C 2.193 178.290 176.094 0.005 0.000 1.055 66 V CA 1.450 63.753 62.300 0.005 0.000 1.049 66 V CB -0.614 31.213 31.823 0.006 0.000 0.662 66 V HN 0.439 nan 8.190 nan 0.000 0.455 67 L N -0.853 120.369 121.223 -0.000 0.000 2.610 67 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 67 L C 1.395 178.268 176.870 0.005 0.000 1.149 67 L CA 0.379 55.220 54.840 0.002 0.000 0.872 67 L CB -0.442 41.616 42.059 -0.001 0.000 0.992 67 L HN 0.271 nan 8.230 nan 0.000 0.447 68 R N -0.608 119.895 120.500 0.004 0.000 3.741 68 R HA -0.186 4.154 4.340 -0.000 0.000 0.292 68 R C 0.385 176.690 176.300 0.007 0.000 1.176 68 R CA 0.423 56.526 56.100 0.006 0.000 0.794 68 R CB -1.900 28.406 30.300 0.009 0.000 1.213 68 R HN 0.389 nan 8.270 nan 0.000 0.494 69 A N 0.619 123.443 122.820 0.007 0.000 2.409 69 A HA 0.265 4.585 4.320 -0.000 0.000 0.262 69 A C 0.615 178.208 177.584 0.014 0.000 1.113 69 A CA -0.304 51.741 52.037 0.013 0.000 0.790 69 A CB 0.372 19.382 19.000 0.016 0.000 1.046 69 A HN 0.177 nan 8.150 nan 0.000 0.496 70 D N 1.046 121.455 120.400 0.016 0.000 2.380 70 D HA 0.008 4.648 4.640 -0.000 0.000 0.212 70 D C 0.592 176.904 176.300 0.021 0.000 1.021 70 D CA 0.673 54.681 54.000 0.012 0.000 0.884 70 D CB 0.110 40.913 40.800 0.006 0.000 1.001 70 D HN 0.565 nan 8.370 nan 0.000 0.506 71 D N 0.890 121.307 120.400 0.029 0.000 2.085 71 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 71 D C 1.907 178.245 176.300 0.062 0.000 0.981 71 D CA 0.962 54.984 54.000 0.037 0.000 0.834 71 D CB -0.346 40.475 40.800 0.034 0.000 0.992 71 D HN 0.029 nan 8.370 nan 0.000 0.457 72 Q N 0.203 120.051 119.800 0.081 0.000 2.297 72 Q HA -0.051 4.289 4.340 -0.000 0.000 0.208 72 Q C 2.027 178.134 176.000 0.179 0.000 0.981 72 Q CA 0.381 56.272 55.803 0.147 0.000 0.876 72 Q CB -0.260 28.550 28.738 0.119 0.000 0.921 72 Q HN 0.237 nan 8.270 nan 0.000 0.446 73 L N 0.243 121.524 121.223 0.096 0.000 2.044 73 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 73 L C 1.713 178.632 176.870 0.082 0.000 1.075 73 L CA 1.643 56.530 54.840 0.079 0.000 0.747 73 L CB -0.115 41.961 42.059 0.027 0.000 0.903 73 L HN -0.015 nan 8.230 nan 0.000 0.435 74 K N -0.717 119.714 120.400 0.051 0.000 2.009 74 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 74 K C 2.139 178.770 176.600 0.052 0.000 1.049 74 K CA 1.798 58.103 56.287 0.030 0.000 0.929 74 K CB -0.416 32.094 32.500 0.016 0.000 0.714 74 K HN 0.293 nan 8.250 nan 0.000 0.440 75 S N 0.234 115.971 115.700 0.061 0.000 2.374 75 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 75 S C 1.724 176.305 174.600 -0.031 0.000 1.037 75 S CA 1.134 59.341 58.200 0.013 0.000 1.024 75 S CB -0.360 62.844 63.200 0.006 0.000 0.861 75 S HN 0.343 nan 8.310 nan 0.000 0.456 76 H N -0.324 118.787 119.070 0.068 0.000 2.529 76 H HA 0.161 4.717 4.556 -0.000 0.000 0.277 76 H C 2.044 177.423 175.328 0.085 0.000 0.999 76 H CA 0.653 56.754 56.048 0.089 0.000 1.256 76 H CB 0.054 29.869 29.762 0.087 0.000 1.402 76 H HN 0.231 nan 8.280 nan 0.000 0.566 77 V N 0.605 120.611 119.914 0.153 0.000 2.379 77 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 77 V C 2.650 178.826 176.094 0.136 0.000 1.044 77 V CA 1.304 63.682 62.300 0.130 0.000 1.036 77 V CB -0.316 31.546 31.823 0.064 0.000 0.664 77 V HN 0.249 nan 8.190 nan 0.000 0.453 78 R N 0.195 120.754 120.500 0.098 0.000 2.080 78 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 78 R C 2.345 178.686 176.300 0.069 0.000 1.137 78 R CA 1.874 58.023 56.100 0.082 0.000 0.943 78 R CB -0.832 29.494 30.300 0.044 0.000 0.846 78 R HN 0.559 nan 8.270 nan 0.000 0.431 79 G N -0.574 108.252 108.800 0.043 0.000 2.448 79 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 79 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 79 G C 1.376 176.339 174.900 0.106 0.000 1.127 79 G CA 0.714 45.843 45.100 0.049 0.000 0.766 79 G HN 0.477 nan 8.290 nan 0.000 0.552 80 A N 0.195 123.093 122.820 0.130 0.000 2.014 80 A HA 0.255 4.575 4.320 -0.000 0.000 0.218 80 A C 2.347 179.995 177.584 0.106 0.000 1.163 80 A CA 0.792 52.910 52.037 0.134 0.000 0.652 80 A CB -0.201 18.887 19.000 0.146 0.000 0.808 80 A HN 0.354 nan 8.150 nan 0.000 0.449 81 L N -0.236 121.049 121.223 0.104 0.000 2.044 81 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 81 L C 1.987 178.889 176.870 0.053 0.000 1.075 81 L CA 0.908 55.794 54.840 0.076 0.000 0.747 81 L CB -0.547 41.562 42.059 0.082 0.000 0.903 81 L HN 0.308 nan 8.230 nan 0.000 0.435 82 N N 0.576 119.309 118.700 0.055 0.000 2.348 82 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 82 N C 1.477 177.014 175.510 0.045 0.000 1.019 82 N CA 1.370 54.446 53.050 0.042 0.000 0.880 82 N CB -0.201 38.309 38.487 0.038 0.000 0.965 82 N HN 0.312 nan 8.380 nan 0.000 0.437 83 A N -0.209 122.646 122.820 0.060 0.000 2.307 83 A HA 0.466 4.786 4.320 -0.000 0.000 0.218 83 A C 1.309 178.919 177.584 0.043 0.000 1.228 83 A CA 0.450 52.522 52.037 0.059 0.000 0.857 83 A CB -0.256 18.794 19.000 0.083 0.000 0.897 83 A HN 0.260 nan 8.150 nan 0.000 0.495 84 G N -1.443 107.379 108.800 0.036 0.000 2.171 84 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.238 84 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.238 84 G C 0.027 174.941 174.900 0.023 0.000 1.039 84 G CA -0.035 45.078 45.100 0.023 0.000 0.759 84 G HN 0.577 nan 8.290 nan 0.000 0.501 85 C N 1.715 121.037 119.300 0.035 0.000 2.330 85 C HA 0.761 5.221 4.460 -0.000 0.000 0.344 85 C C 1.374 176.379 174.990 0.024 0.000 1.273 85 C CA 0.021 59.061 59.018 0.037 0.000 1.879 85 C CB 0.696 28.473 27.740 0.061 0.000 2.376 85 C HN 1.018 nan 8.230 nan 0.000 0.534 86 S N 3.141 118.846 115.700 0.008 0.000 2.603 86 S HA 0.213 4.684 4.470 -0.000 0.000 0.268 86 S C 0.866 175.458 174.600 -0.014 0.000 1.317 86 S CA -0.449 57.737 58.200 -0.024 0.000 1.012 86 S CB 0.690 63.875 63.200 -0.024 0.000 0.926 86 S HN 0.760 nan 8.310 nan 0.000 0.539 87 K N 1.126 121.458 120.400 -0.112 0.000 2.063 87 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 87 K C 2.377 179.023 176.600 0.077 0.000 1.048 87 K CA 1.894 58.123 56.287 -0.097 0.000 0.928 87 K CB -1.241 31.000 32.500 -0.432 0.000 0.713 87 K HN 0.887 nan 8.250 nan 0.000 0.442 88 D N 1.681 122.094 120.400 0.021 0.000 2.104 88 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 88 D C 1.809 178.141 176.300 0.054 0.000 0.994 88 D CA 1.652 55.676 54.000 0.040 0.000 0.830 88 D CB -0.437 40.372 40.800 0.015 0.000 0.959 88 D HN 0.452 nan 8.370 nan 0.000 0.452 89 E N -0.357 119.871 120.200 0.047 0.000 2.051 89 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 89 E C 2.405 179.047 176.600 0.069 0.000 0.991 89 E CA 0.904 57.332 56.400 0.047 0.000 0.799 89 E CB -0.055 29.669 29.700 0.039 0.000 0.748 89 E HN 0.480 nan 8.360 nan 0.000 0.449 90 I N 1.313 121.950 120.570 0.112 0.000 2.127 90 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 90 I C 2.429 178.612 176.117 0.109 0.000 1.075 90 I CA 1.124 62.506 61.300 0.137 0.000 1.334 90 I CB -1.042 37.112 38.000 0.257 0.000 1.040 90 I HN 0.166 nan 8.210 nan 0.000 0.405 91 I N 0.778 121.434 120.570 0.144 0.000 2.264 91 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 91 I C 2.578 178.725 176.117 0.050 0.000 1.111 91 I CA 1.319 62.678 61.300 0.098 0.000 1.382 91 I CB -1.063 37.014 38.000 0.128 0.000 1.060 91 I HN 0.294 nan 8.210 nan 0.000 0.418 92 E N 0.421 120.650 120.200 0.049 0.000 2.023 92 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 92 E C 1.344 177.953 176.600 0.016 0.000 1.003 92 E CA 0.538 56.955 56.400 0.028 0.000 0.809 92 E CB -0.747 28.970 29.700 0.028 0.000 0.755 92 E HN 0.264 nan 8.360 nan 0.000 0.449 99 V N -0.424 119.326 119.914 -0.274 0.000 2.488 99 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 99 V C 2.066 177.878 176.094 -0.469 0.000 1.046 99 V CA 2.083 64.171 62.300 -0.354 0.000 1.053 99 V CB -0.757 30.782 31.823 -0.473 0.000 0.679 99 V HN 0.636 nan 8.190 nan 0.000 0.458 100 Y N -0.525 119.751 120.300 -0.040 0.000 2.497 100 Y HA 0.430 4.980 4.550 0.000 0.000 0.265 100 Y C 2.024 177.915 175.900 -0.017 0.000 1.111 100 Y CA 0.750 58.837 58.100 -0.022 0.000 1.288 100 Y CB 0.066 38.510 38.460 -0.027 0.000 1.082 100 Y HN 0.193 nan 8.280 nan 0.000 0.536 101 A N -0.794 122.064 122.820 0.063 0.000 2.498 101 A HA 0.603 4.923 4.320 -0.000 0.000 0.238 101 A C 1.001 178.601 177.584 0.027 0.000 1.225 101 A CA 0.446 52.510 52.037 0.045 0.000 0.978 101 A CB -0.079 18.944 19.000 0.039 0.000 1.142 101 A HN 0.358 nan 8.150 nan 0.000 0.552 102 G N -1.451 107.355 108.800 0.010 0.000 2.650 102 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.686 102 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.686 102 G C 0.008 174.950 174.900 0.069 0.000 1.205 102 G CA -0.318 44.831 45.100 0.082 0.000 0.781 102 G HN 0.274 nan 8.290 nan 0.000 0.648 103 F N 1.356 121.299 119.950 -0.012 0.000 2.161 103 F HA 0.047 4.574 4.527 0.000 0.000 0.300 103 F C 0.642 176.440 175.800 -0.003 0.000 1.089 103 F CA 2.310 60.306 58.000 -0.007 0.000 1.282 103 F CB -1.213 37.782 39.000 -0.009 0.000 1.010 103 F HN 0.393 nan 8.300 nan 0.000 0.485 104 P HA -0.158 nan 4.420 nan 0.000 0.218 104 P C 1.407 178.738 177.300 0.052 0.000 1.148 104 P CA 1.964 65.122 63.100 0.097 0.000 0.822 104 P CB -0.148 31.596 31.700 0.074 0.000 0.784 105 A N -0.054 122.787 122.820 0.035 0.000 1.872 105 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 105 A C 2.307 179.886 177.584 -0.008 0.000 1.187 105 A CA 1.741 53.784 52.037 0.010 0.000 0.614 105 A CB -1.532 17.472 19.000 0.006 0.000 0.826 105 A HN 0.168 nan 8.150 nan 0.000 0.442 106 A N 0.322 123.122 122.820 -0.033 0.000 1.865 106 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 106 A C 1.979 179.545 177.584 -0.031 0.000 1.191 106 A CA 1.739 53.739 52.037 -0.062 0.000 0.623 106 A CB -0.605 18.305 19.000 -0.152 0.000 0.826 106 A HN 0.400 nan 8.150 nan 0.000 0.444 107 I N 0.729 121.301 120.570 0.004 0.000 2.264 107 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 107 I C 2.285 178.406 176.117 0.007 0.000 1.111 107 I CA 1.490 62.805 61.300 0.025 0.000 1.382 107 I CB -1.754 36.286 38.000 0.066 0.000 1.060 107 I HN 0.540 nan 8.210 nan 0.000 0.418 108 N N 1.034 119.737 118.700 0.006 0.000 2.058 108 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 108 N C 1.964 177.462 175.510 -0.019 0.000 1.037 108 N CA 1.619 54.668 53.050 -0.002 0.000 0.848 108 N CB 0.220 38.709 38.487 0.003 0.000 1.021 108 N HN 0.299 nan 8.380 nan 0.000 0.422 109 A N 0.928 123.733 122.820 -0.025 0.000 1.908 109 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 109 A C 2.433 179.976 177.584 -0.069 0.000 1.181 109 A CA 1.372 53.385 52.037 -0.040 0.000 0.627 109 A CB -0.873 18.106 19.000 -0.035 0.000 0.818 109 A HN 0.233 nan 8.150 nan 0.000 0.445 110 V N 0.005 119.882 119.914 -0.062 0.000 2.407 110 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 110 V C 2.452 178.489 176.094 -0.096 0.000 1.055 110 V CA 1.828 64.078 62.300 -0.083 0.000 1.049 110 V CB -0.627 31.171 31.823 -0.041 0.000 0.662 110 V HN 0.579 nan 8.190 nan 0.000 0.455 111 L N -0.315 120.874 121.223 -0.058 0.000 2.362 111 L HA -0.086 4.254 4.340 -0.000 0.000 0.219 111 L C 2.466 179.294 176.870 -0.069 0.000 1.134 111 L CA 1.052 55.863 54.840 -0.049 0.000 0.807 111 L CB -0.550 41.496 42.059 -0.021 0.000 0.927 111 L HN 0.380 nan 8.230 nan 0.000 0.447 112 A N -0.217 122.551 122.820 -0.086 0.000 1.911 112 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 112 A C 2.506 179.990 177.584 -0.166 0.000 1.189 112 A CA 0.976 52.960 52.037 -0.090 0.000 0.639 112 A CB -0.446 18.516 19.000 -0.062 0.000 0.839 112 A HN 0.302 nan 8.150 nan 0.000 0.449 113 A N 0.140 122.799 122.820 -0.267 0.000 2.024 113 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 113 A C 2.069 179.243 177.584 -0.683 0.000 1.164 113 A CA 1.964 53.664 52.037 -0.561 0.000 0.643 113 A CB -0.463 18.098 19.000 -0.732 0.000 0.806 113 A HN 0.542 nan 8.150 nan 0.000 0.451 114 K N -0.079 120.107 120.400 -0.356 0.000 2.097 114 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 114 K C 1.788 178.355 176.600 -0.055 0.000 1.049 114 K CA 1.706 57.898 56.287 -0.157 0.000 0.933 114 K CB -0.155 32.307 32.500 -0.063 0.000 0.717 114 K HN 0.667 nan 8.250 nan 0.000 0.442 115 E N -0.020 120.139 120.200 -0.068 0.000 2.107 115 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 115 E C 1.980 178.588 176.600 0.013 0.000 0.982 115 E CA 0.977 57.368 56.400 -0.015 0.000 0.809 115 E CB 0.050 29.738 29.700 -0.020 0.000 0.756 115 E HN 0.119 nan 8.360 nan 0.000 0.459 116 V N 0.605 120.509 119.914 -0.016 0.000 2.379 116 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 116 V C 1.627 177.850 176.094 0.215 0.000 1.044 116 V CA 1.324 63.662 62.300 0.063 0.000 1.036 116 V CB -0.357 31.488 31.823 0.035 0.000 0.664 116 V HN 0.190 nan 8.190 nan 0.000 0.453 117 F N 1.165 121.125 119.950 0.017 0.000 2.449 117 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 117 F C 1.239 177.047 175.800 0.013 0.000 1.092 117 F CA 0.784 58.793 58.000 0.015 0.000 1.446 117 F CB -1.545 37.465 39.000 0.015 0.000 1.084 117 F HN 0.201 nan 8.300 nan 0.000 0.567 118 T N 1.499 116.168 114.554 0.192 0.000 2.801 118 T HA 0.484 4.834 4.350 -0.000 0.000 0.306 118 T C -0.169 174.577 174.700 0.077 0.000 1.020 118 T CA -0.571 61.594 62.100 0.109 0.000 0.948 118 T CB 1.307 70.223 68.868 0.080 0.000 0.962 118 T HN 0.208 nan 8.240 nan 0.000 0.465 119 E N 0.000 120.237 120.200 0.062 0.000 2.725 119 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 119 E CA 0.000 56.426 56.400 0.044 0.000 0.976 119 E CB 0.000 29.729 29.700 0.048 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440