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 1syr_1_A DATA FIRST_RESID 9 DATA SEQUENCE MVKIVTSQAE FDSIISQNEL VIVDFFAEWC GPCKRIAPFY EECSKTYTKM DATA SEQUENCE VFIKVDVDEV SEVTEKENIT SMPTFKVYKN GSSVDTLLGA NDSALKQLIE DATA SEQUENCE KYA 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.264 176.300 -0.061 0.000 1.140 9 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 9 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 10 V N 2.376 122.271 119.914 -0.031 0.000 2.328 10 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 10 V C 0.180 176.302 176.094 0.047 0.000 1.021 10 V CA -0.761 61.552 62.300 0.021 0.000 0.838 10 V CB 1.238 33.106 31.823 0.077 0.000 0.999 10 V HN 0.223 nan 8.190 nan 0.000 0.447 11 K N 4.270 124.701 120.400 0.052 0.000 2.491 11 K HA 0.137 4.457 4.320 -0.000 0.000 0.279 11 K C -0.340 176.304 176.600 0.074 0.000 1.026 11 K CA 0.396 56.713 56.287 0.051 0.000 1.070 11 K CB 0.198 32.723 32.500 0.041 0.000 0.887 11 K HN 0.562 nan 8.250 nan 0.000 0.481 12 I N 4.627 125.240 120.570 0.072 0.000 2.325 12 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 12 I C -0.259 175.919 176.117 0.103 0.000 1.019 12 I CA -0.802 60.565 61.300 0.112 0.000 1.302 12 I CB 1.388 39.466 38.000 0.131 0.000 1.401 12 I HN 0.235 nan 8.210 nan 0.000 0.485 13 V N 5.536 125.520 119.914 0.117 0.000 2.498 13 V HA 0.153 4.273 4.120 -0.000 0.000 0.279 13 V C 1.068 177.218 176.094 0.094 0.000 1.048 13 V CA -0.022 62.342 62.300 0.106 0.000 0.967 13 V CB 1.416 33.329 31.823 0.149 0.000 0.988 13 V HN 0.932 nan 8.190 nan 0.000 0.473 14 T N -0.879 113.719 114.554 0.074 0.000 3.040 14 T HA 0.253 4.603 4.350 -0.000 0.000 0.266 14 T C 0.361 175.086 174.700 0.042 0.000 1.005 14 T CA 0.325 62.457 62.100 0.053 0.000 0.906 14 T CB 0.146 69.043 68.868 0.047 0.000 1.082 14 T HN 0.726 nan 8.240 nan 0.000 0.531 15 S N -0.236 115.498 115.700 0.057 0.000 2.556 15 S HA 0.429 4.899 4.470 -0.000 0.000 0.271 15 S C 0.575 175.222 174.600 0.078 0.000 1.135 15 S CA -0.842 57.388 58.200 0.050 0.000 0.858 15 S CB 2.199 65.426 63.200 0.044 0.000 1.114 15 S HN 0.124 nan 8.310 nan 0.000 0.468 16 Q N 1.134 120.968 119.800 0.057 0.000 2.084 16 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 16 Q C 2.082 178.163 176.000 0.134 0.000 0.978 16 Q CA 1.794 57.649 55.803 0.087 0.000 0.844 16 Q CB -0.627 28.134 28.738 0.038 0.000 0.898 16 Q HN 0.941 nan 8.270 nan 0.000 0.426 17 A N 1.116 123.985 122.820 0.082 0.000 1.908 17 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 17 A C 1.938 179.561 177.584 0.065 0.000 1.181 17 A CA 1.815 53.891 52.037 0.065 0.000 0.627 17 A CB -0.791 18.233 19.000 0.041 0.000 0.818 17 A HN 0.672 nan 8.150 nan 0.000 0.445 18 E N -1.487 118.757 120.200 0.073 0.000 2.072 18 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 18 E C 1.813 178.450 176.600 0.062 0.000 0.985 18 E CA 1.129 57.562 56.400 0.055 0.000 0.801 18 E CB -0.278 29.455 29.700 0.056 0.000 0.750 18 E HN 0.559 nan 8.360 nan 0.000 0.452 19 F N 2.359 122.289 119.950 -0.035 0.000 2.065 19 F HA -0.274 4.253 4.527 0.000 0.000 0.298 19 F C 1.837 177.585 175.800 -0.086 0.000 1.112 19 F CA 2.293 60.255 58.000 -0.064 0.000 1.212 19 F CB -0.284 38.693 39.000 -0.040 0.000 0.975 19 F HN 0.057 nan 8.300 nan 0.000 0.476 20 D N -0.595 119.860 120.400 0.091 0.000 2.123 20 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 20 D C 2.523 178.761 176.300 -0.104 0.000 0.992 20 D CA 1.520 55.514 54.000 -0.010 0.000 0.833 20 D CB -0.760 40.084 40.800 0.073 0.000 0.954 20 D HN 0.322 nan 8.370 nan 0.000 0.455 21 S N -0.240 115.420 115.700 -0.066 0.000 2.348 21 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 21 S C 2.141 176.673 174.600 -0.113 0.000 1.033 21 S CA 0.838 58.998 58.200 -0.066 0.000 1.010 21 S CB -0.318 62.862 63.200 -0.033 0.000 0.891 21 S HN 0.169 nan 8.310 nan 0.000 0.442 22 I N 0.769 121.245 120.570 -0.156 0.000 2.179 22 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 22 I C 2.224 178.192 176.117 -0.248 0.000 1.088 22 I CA 1.145 62.335 61.300 -0.183 0.000 1.357 22 I CB -0.390 37.494 38.000 -0.193 0.000 1.051 22 I HN 0.278 nan 8.210 nan 0.000 0.409 23 I N 0.473 120.798 120.570 -0.408 0.000 2.315 23 I HA -0.327 3.843 4.170 -0.000 0.000 0.251 23 I C 2.532 178.517 176.117 -0.220 0.000 1.125 23 I CA 1.946 62.980 61.300 -0.442 0.000 1.392 23 I CB -0.212 37.365 38.000 -0.705 0.000 1.065 23 I HN 0.331 nan 8.210 nan 0.000 0.424 24 S N -1.516 114.089 115.700 -0.159 0.000 2.511 24 S HA 0.040 4.510 4.470 -0.000 0.000 0.214 24 S C 1.660 176.224 174.600 -0.060 0.000 0.997 24 S CA -0.110 58.040 58.200 -0.083 0.000 0.908 24 S CB 0.003 63.167 63.200 -0.059 0.000 0.803 24 S HN 0.469 nan 8.310 nan 0.000 0.504 25 Q N 1.039 120.796 119.800 -0.070 0.000 2.280 25 Q HA 0.381 4.721 4.340 -0.000 0.000 0.201 25 Q C -0.689 175.285 176.000 -0.044 0.000 0.890 25 Q CA -0.055 55.719 55.803 -0.047 0.000 0.947 25 Q CB 0.391 29.103 28.738 -0.044 0.000 1.081 25 Q HN 0.465 nan 8.270 nan 0.000 0.502 26 N N -0.492 118.175 118.700 -0.055 0.000 2.260 26 N HA 0.096 4.836 4.740 -0.000 0.000 0.293 26 N C -0.349 175.142 175.510 -0.032 0.000 1.058 26 N CA -0.159 52.865 53.050 -0.043 0.000 0.824 26 N CB 1.765 40.218 38.487 -0.057 0.000 1.551 26 N HN 0.021 nan 8.380 nan 0.000 0.475 27 E N 0.746 120.940 120.200 -0.010 0.000 2.028 27 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 27 E C -0.102 176.502 176.600 0.007 0.000 0.988 27 E CA 1.065 57.468 56.400 0.005 0.000 0.799 27 E CB 0.273 29.983 29.700 0.017 0.000 0.755 27 E HN 0.368 nan 8.360 nan 0.000 0.447 28 L N 0.912 122.136 121.223 0.002 0.000 2.349 28 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 28 L C -1.258 175.590 176.870 -0.037 0.000 0.996 28 L CA -0.613 54.219 54.840 -0.014 0.000 0.825 28 L CB 2.184 44.248 42.059 0.008 0.000 1.243 28 L HN -0.175 nan 8.230 nan 0.000 0.412 29 V N 4.572 124.456 119.914 -0.050 0.000 2.531 29 V HA 0.479 4.599 4.120 -0.000 0.000 0.301 29 V C -0.354 175.713 176.094 -0.045 0.000 1.034 29 V CA -0.571 61.685 62.300 -0.074 0.000 0.865 29 V CB 2.305 34.035 31.823 -0.155 0.000 0.995 29 V HN 0.578 nan 8.190 nan 0.000 0.424 30 I N 4.961 125.441 120.570 -0.150 0.000 2.392 30 I HA 0.752 4.922 4.170 -0.000 0.000 0.295 30 I C -0.742 175.393 176.117 0.031 0.000 0.985 30 I CA -0.562 60.669 61.300 -0.114 0.000 1.221 30 I CB 1.752 39.516 38.000 -0.393 0.000 1.366 30 I HN 0.532 nan 8.210 nan 0.000 0.467 31 V N 6.542 126.539 119.914 0.138 0.000 2.656 31 V HA 0.505 4.625 4.120 -0.000 0.000 0.307 31 V C -1.319 174.710 176.094 -0.109 0.000 1.051 31 V CA -0.420 61.892 62.300 0.021 0.000 0.893 31 V CB 1.887 33.657 31.823 -0.089 0.000 0.999 31 V HN 0.815 nan 8.190 nan 0.000 0.426 32 D N 5.676 125.910 120.400 -0.278 0.000 2.443 32 D HA 0.334 4.974 4.640 -0.000 0.000 0.221 32 D C -0.786 175.259 176.300 -0.424 0.000 1.097 32 D CA -0.267 53.394 54.000 -0.565 0.000 0.865 32 D CB 0.415 40.664 40.800 -0.917 0.000 1.034 32 D HN 0.392 nan 8.370 nan 0.000 0.511 33 F N 5.368 125.163 119.950 -0.260 0.000 2.439 33 F HA 0.238 4.765 4.527 -0.000 0.000 0.356 33 F C 0.242 175.930 175.800 -0.187 0.000 1.161 33 F CA -0.650 57.255 58.000 -0.157 0.000 1.151 33 F CB -0.231 38.671 39.000 -0.164 0.000 1.222 33 F HN 0.211 nan 8.300 nan 0.000 0.558 34 F N 1.387 121.216 119.950 -0.203 0.000 2.631 34 F HA 0.987 5.514 4.527 -0.000 0.000 0.350 34 F C -0.764 174.842 175.800 -0.323 0.000 1.080 34 F CA -1.944 55.887 58.000 -0.283 0.000 1.026 34 F CB 1.056 39.901 39.000 -0.259 0.000 1.347 34 F HN 0.342 nan 8.300 nan 0.000 0.501 35 A N 0.305 122.765 122.820 -0.600 0.000 2.604 35 A HA 0.504 4.824 4.320 -0.000 0.000 0.295 35 A C -0.044 177.204 177.584 -0.560 0.000 1.067 35 A CA -0.643 50.856 52.037 -0.896 0.000 0.683 35 A CB 1.147 19.284 19.000 -1.438 0.000 1.281 35 A HN 0.740 nan 8.150 nan 0.000 0.407 36 E N 1.035 121.038 120.200 -0.328 0.000 2.418 36 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 36 E C 0.944 177.533 176.600 -0.018 0.000 1.026 36 E CA 1.078 57.446 56.400 -0.055 0.000 0.862 36 E CB 0.025 29.761 29.700 0.060 0.000 0.799 36 E HN 0.863 nan 8.360 nan 0.000 0.518 37 W N -0.234 121.082 121.300 0.025 0.000 3.290 37 W HA 0.236 4.896 4.660 0.000 0.000 0.287 37 W C 0.510 177.044 176.519 0.025 0.000 1.288 37 W CA -0.609 56.746 57.345 0.017 0.000 1.725 37 W CB -0.706 28.752 29.460 -0.003 0.000 1.103 37 W HN -0.073 nan 8.180 nan 0.000 0.670 38 C N 3.412 122.573 119.300 -0.232 0.000 2.225 38 C HA 0.626 5.086 4.460 -0.000 0.000 0.323 38 C C 2.082 177.042 174.990 -0.050 0.000 1.164 38 C CA 0.318 59.235 59.018 -0.170 0.000 1.565 38 C CB -0.223 27.194 27.740 -0.539 0.000 2.124 38 C HN 0.457 nan 8.230 nan 0.000 0.461 39 G N 6.446 115.268 108.800 0.037 0.000 2.529 39 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 39 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 39 G C -0.568 174.350 174.900 0.030 0.000 1.177 39 G CA 1.394 46.518 45.100 0.040 0.000 0.773 39 G HN 0.626 nan 8.290 nan 0.000 0.573 40 P HA -0.107 nan 4.420 nan 0.000 0.216 40 P C 1.993 179.318 177.300 0.042 0.000 1.154 40 P CA 1.505 64.630 63.100 0.042 0.000 0.865 40 P CB -0.236 31.492 31.700 0.046 0.000 0.789 41 C N -0.577 118.723 119.300 -0.000 0.000 2.413 41 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 41 C C 2.451 177.449 174.990 0.014 0.000 1.248 41 C CA 0.799 59.813 59.018 -0.007 0.000 1.742 41 C CB -1.498 26.213 27.740 -0.048 0.000 2.017 41 C HN 0.298 nan 8.230 nan 0.000 0.481 42 K N 0.339 120.747 120.400 0.013 0.000 2.148 42 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 42 K C 2.335 178.958 176.600 0.038 0.000 1.050 42 K CA 1.026 57.323 56.287 0.017 0.000 0.942 42 K CB -0.186 32.328 32.500 0.023 0.000 0.724 42 K HN 0.453 nan 8.250 nan 0.000 0.446 43 R N 0.516 121.047 120.500 0.051 0.000 2.075 43 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 43 R C 2.160 178.518 176.300 0.096 0.000 1.126 43 R CA 1.100 57.237 56.100 0.062 0.000 0.963 43 R CB -0.089 30.244 30.300 0.055 0.000 0.858 43 R HN 0.149 nan 8.270 nan 0.000 0.435 44 I N 0.193 120.842 120.570 0.131 0.000 3.419 44 I HA -0.001 4.169 4.170 -0.000 0.000 0.286 44 I C 1.852 178.124 176.117 0.259 0.000 1.268 44 I CA 0.251 61.682 61.300 0.217 0.000 1.414 44 I CB 0.149 38.322 38.000 0.287 0.000 1.074 44 I HN 0.123 nan 8.210 nan 0.000 0.457 45 A N 2.070 124.983 122.820 0.156 0.000 1.884 45 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 45 A C -0.053 177.635 177.584 0.173 0.000 1.197 45 A CA 2.161 54.274 52.037 0.127 0.000 0.637 45 A CB -2.158 16.844 19.000 0.003 0.000 0.827 45 A HN 0.354 nan 8.150 nan 0.000 0.450 46 P HA -0.127 nan 4.420 nan 0.000 0.217 46 P C 1.400 178.806 177.300 0.177 0.000 1.150 46 P CA 0.960 64.135 63.100 0.124 0.000 0.832 46 P CB -0.132 31.631 31.700 0.104 0.000 0.787 47 F N -0.981 119.025 119.950 0.094 0.000 2.146 47 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 47 F C 2.305 178.195 175.800 0.150 0.000 1.096 47 F CA 1.174 59.232 58.000 0.098 0.000 1.275 47 F CB -1.089 37.969 39.000 0.097 0.000 1.008 47 F HN -0.161 nan 8.300 nan 0.000 0.480 48 Y N 1.049 121.367 120.300 0.031 0.000 2.165 48 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 48 Y C 2.530 178.398 175.900 -0.054 0.000 1.155 48 Y CA 2.293 60.413 58.100 0.033 0.000 1.164 48 Y CB -0.703 37.891 38.460 0.223 0.000 0.978 48 Y HN 0.268 nan 8.280 nan 0.000 0.513 49 E N -0.162 120.038 120.200 0.001 0.000 2.072 49 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 49 E C 2.091 178.532 176.600 -0.266 0.000 0.985 49 E CA 1.421 57.735 56.400 -0.144 0.000 0.801 49 E CB -0.145 29.526 29.700 -0.047 0.000 0.750 49 E HN 0.386 nan 8.360 nan 0.000 0.452 50 E N -0.179 119.894 120.200 -0.212 0.000 2.031 50 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 50 E C 2.010 178.377 176.600 -0.388 0.000 0.994 50 E CA 1.420 57.674 56.400 -0.243 0.000 0.800 50 E CB -0.608 29.006 29.700 -0.142 0.000 0.752 50 E HN 0.360 nan 8.360 nan 0.000 0.447 51 C N 0.306 119.304 119.300 -0.503 0.000 2.413 51 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 51 C C 2.950 177.493 174.990 -0.744 0.000 1.265 51 C CA 1.430 60.165 59.018 -0.472 0.000 1.752 51 C CB -1.408 26.152 27.740 -0.301 0.000 1.998 51 C HN 0.629 nan 8.230 nan 0.000 0.489 52 S N 0.788 115.748 115.700 -1.234 0.000 2.399 52 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 52 S C 1.646 175.795 174.600 -0.752 0.000 1.022 52 S CA 1.624 58.836 58.200 -1.647 0.000 0.983 52 S CB -0.382 62.012 63.200 -1.343 0.000 0.803 52 S HN 0.660 nan 8.310 nan 0.000 0.480 53 K N 0.357 120.450 120.400 -0.512 0.000 2.097 53 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 53 K C 2.567 178.990 176.600 -0.296 0.000 1.050 53 K CA 1.653 57.744 56.287 -0.327 0.000 0.938 53 K CB -0.406 31.943 32.500 -0.252 0.000 0.718 53 K HN 0.583 nan 8.250 nan 0.000 0.442 54 T N -1.505 112.829 114.554 -0.367 0.000 3.004 54 T HA -0.020 4.330 4.350 -0.000 0.000 0.243 54 T C 0.265 174.758 174.700 -0.344 0.000 1.020 54 T CA 0.043 61.914 62.100 -0.382 0.000 1.145 54 T CB -0.083 68.477 68.868 -0.512 0.000 0.876 54 T HN 0.015 nan 8.240 nan 0.000 0.449 55 Y N 2.876 123.089 120.300 -0.146 0.000 2.734 55 Y HA 0.319 4.869 4.550 -0.000 0.000 0.353 55 Y C 1.950 177.850 175.900 0.001 0.000 1.244 55 Y CA -0.372 57.713 58.100 -0.024 0.000 1.950 55 Y CB -0.657 37.859 38.460 0.092 0.000 2.028 55 Y HN 0.195 nan 8.280 nan 0.000 0.421 56 T N -0.180 114.414 114.554 0.067 0.000 3.035 56 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 56 T C 1.934 176.683 174.700 0.082 0.000 1.109 56 T CA 1.040 63.157 62.100 0.029 0.000 1.119 56 T CB -0.027 68.827 68.868 -0.023 0.000 0.900 56 T HN 0.450 nan 8.240 nan 0.000 0.503 57 K N 0.159 120.631 120.400 0.119 0.000 2.442 57 K HA 0.050 4.370 4.320 -0.000 0.000 0.199 57 K C 0.754 177.422 176.600 0.114 0.000 1.044 57 K CA 0.550 56.900 56.287 0.106 0.000 0.941 57 K CB -0.026 32.542 32.500 0.113 0.000 0.759 57 K HN 0.435 nan 8.250 nan 0.000 0.472 58 M N 0.855 120.558 119.600 0.172 0.000 2.393 58 M HA 0.180 4.660 4.480 -0.000 0.000 0.299 58 M C -1.386 175.067 176.300 0.255 0.000 1.103 58 M CA -0.633 54.766 55.300 0.165 0.000 0.910 58 M CB 2.183 34.867 32.600 0.140 0.000 1.659 58 M HN -0.342 nan 8.290 nan 0.000 0.445 59 V N 4.952 124.950 119.914 0.139 0.000 2.432 59 V HA 0.307 4.427 4.120 -0.000 0.000 0.271 59 V C -0.747 175.455 176.094 0.179 0.000 1.046 59 V CA -0.188 62.204 62.300 0.154 0.000 0.945 59 V CB 0.406 32.253 31.823 0.040 0.000 0.992 59 V HN 0.585 nan 8.190 nan 0.000 0.471 60 F N 6.091 125.998 119.950 -0.072 0.000 2.405 60 F HA 0.672 5.199 4.527 -0.000 0.000 0.355 60 F C 0.312 176.127 175.800 0.026 0.000 1.121 60 F CA -1.023 56.936 58.000 -0.067 0.000 1.112 60 F CB 1.115 39.912 39.000 -0.337 0.000 1.126 60 F HN 0.419 nan 8.300 nan 0.000 0.481 61 I N 0.032 120.740 120.570 0.230 0.000 2.785 61 I HA 0.669 4.839 4.170 -0.000 0.000 0.302 61 I C -1.112 175.126 176.117 0.202 0.000 1.069 61 I CA -1.093 60.313 61.300 0.177 0.000 1.045 61 I CB 2.417 40.449 38.000 0.055 0.000 1.236 61 I HN 0.324 nan 8.210 nan 0.000 0.429 62 K N 3.114 123.604 120.400 0.149 0.000 2.207 62 K HA 0.788 5.108 4.320 -0.000 0.000 0.255 62 K C -1.446 175.252 176.600 0.164 0.000 0.941 62 K CA -0.878 55.468 56.287 0.098 0.000 0.825 62 K CB 2.644 35.140 32.500 -0.006 0.000 1.119 62 K HN 0.477 nan 8.250 nan 0.000 0.430 63 V N 2.082 122.062 119.914 0.110 0.000 2.531 63 V HA 0.116 4.236 4.120 -0.000 0.000 0.301 63 V C -0.710 175.307 176.094 -0.129 0.000 1.034 63 V CA -0.937 61.377 62.300 0.025 0.000 0.865 63 V CB 1.764 33.482 31.823 -0.175 0.000 0.995 63 V HN 0.783 nan 8.190 nan 0.000 0.424 64 D N 3.454 123.633 120.400 -0.369 0.000 2.325 64 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 64 D C 1.271 177.355 176.300 -0.360 0.000 1.196 64 D CA -0.152 53.323 54.000 -0.876 0.000 0.866 64 D CB 2.147 42.474 40.800 -0.788 0.000 1.101 64 D HN 0.475 nan 8.370 nan 0.000 0.476 65 V N 1.852 121.598 119.914 -0.281 0.000 2.469 65 V HA -0.186 3.934 4.120 -0.000 0.000 0.251 65 V C 1.343 177.422 176.094 -0.024 0.000 1.064 65 V CA 1.456 63.720 62.300 -0.060 0.000 1.066 65 V CB -0.203 31.623 31.823 0.004 0.000 0.667 65 V HN 0.454 nan 8.190 nan 0.000 0.461 66 D N -0.214 120.177 120.400 -0.015 0.000 2.240 66 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 66 D C 2.146 178.437 176.300 -0.015 0.000 0.963 66 D CA 1.244 55.261 54.000 0.029 0.000 0.863 66 D CB 0.203 41.072 40.800 0.114 0.000 0.973 66 D HN 0.694 nan 8.370 nan 0.000 0.501 67 E N 0.573 120.740 120.200 -0.055 0.000 2.110 67 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 67 E C 0.478 177.059 176.600 -0.032 0.000 0.988 67 E CA 0.734 57.109 56.400 -0.041 0.000 0.804 67 E CB 0.468 30.137 29.700 -0.053 0.000 0.745 67 E HN -0.033 nan 8.360 nan 0.000 0.458 68 V N 1.115 121.001 119.914 -0.046 0.000 2.592 68 V HA 0.122 4.242 4.120 -0.000 0.000 0.278 68 V C 1.017 177.079 176.094 -0.054 0.000 1.087 68 V CA -0.205 62.068 62.300 -0.046 0.000 1.282 68 V CB 0.682 32.472 31.823 -0.055 0.000 1.543 68 V HN 0.091 nan 8.190 nan 0.000 0.606 69 S N 2.176 117.853 115.700 -0.039 0.000 2.393 69 S HA -0.310 4.160 4.470 -0.000 0.000 0.234 69 S C 1.991 176.558 174.600 -0.055 0.000 1.064 69 S CA 2.775 60.951 58.200 -0.040 0.000 1.088 69 S CB 0.057 63.240 63.200 -0.029 0.000 0.939 69 S HN 0.890 nan 8.310 nan 0.000 0.448 70 E N 0.347 120.516 120.200 -0.052 0.000 2.110 70 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 70 E C 2.024 178.574 176.600 -0.083 0.000 0.988 70 E CA 0.964 57.333 56.400 -0.052 0.000 0.804 70 E CB -0.466 29.214 29.700 -0.033 0.000 0.745 70 E HN 0.342 nan 8.360 nan 0.000 0.458 71 V N 1.284 121.120 119.914 -0.130 0.000 2.323 71 V HA -0.248 3.872 4.120 -0.000 0.000 0.244 71 V C 2.596 178.571 176.094 -0.198 0.000 1.041 71 V CA 2.140 64.298 62.300 -0.237 0.000 1.025 71 V CB -1.006 30.523 31.823 -0.490 0.000 0.656 71 V HN 0.565 nan 8.190 nan 0.000 0.451 72 T N -1.940 112.523 114.554 -0.152 0.000 2.759 72 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 72 T C 1.700 176.292 174.700 -0.181 0.000 1.042 72 T CA 1.562 63.538 62.100 -0.206 0.000 1.140 72 T CB -0.343 68.446 68.868 -0.132 0.000 0.864 72 T HN 0.458 nan 8.240 nan 0.000 0.455 73 E N 1.347 121.477 120.200 -0.116 0.000 2.072 73 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 73 E C 2.273 178.824 176.600 -0.081 0.000 0.985 73 E CA 1.001 57.348 56.400 -0.088 0.000 0.801 73 E CB -0.199 29.465 29.700 -0.061 0.000 0.750 73 E HN 0.605 nan 8.360 nan 0.000 0.452 74 K N 0.516 120.870 120.400 -0.076 0.000 2.103 74 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 74 K C 1.676 178.252 176.600 -0.040 0.000 1.052 74 K CA 0.772 57.034 56.287 -0.042 0.000 0.945 74 K CB 0.201 32.691 32.500 -0.017 0.000 0.722 74 K HN -0.065 nan 8.250 nan 0.000 0.443 75 E N 0.612 120.759 120.200 -0.088 0.000 2.502 75 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 75 E C -0.364 176.139 176.600 -0.160 0.000 1.062 75 E CA 0.122 56.469 56.400 -0.089 0.000 0.867 75 E CB -0.443 29.169 29.700 -0.148 0.000 0.888 75 E HN 0.223 nan 8.360 nan 0.000 0.510 76 N N 0.977 119.589 118.700 -0.148 0.000 2.671 76 N HA -0.164 4.576 4.740 -0.000 0.000 0.261 76 N C -1.138 174.266 175.510 -0.178 0.000 1.053 76 N CA 0.155 53.126 53.050 -0.131 0.000 0.732 76 N CB -0.729 37.710 38.487 -0.080 0.000 0.887 76 N HN 0.044 nan 8.380 nan 0.000 0.546 77 I N 1.303 121.726 120.570 -0.244 0.000 2.304 77 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 77 I C 1.860 177.891 176.117 -0.143 0.000 1.018 77 I CA -0.069 61.066 61.300 -0.274 0.000 1.260 77 I CB 0.591 38.312 38.000 -0.464 0.000 1.390 77 I HN 0.510 nan 8.210 nan 0.000 0.475 78 T N 1.345 115.843 114.554 -0.093 0.000 3.045 78 T HA 0.066 4.416 4.350 -0.000 0.000 0.239 78 T C 0.989 175.686 174.700 -0.006 0.000 1.008 78 T CA 0.058 62.133 62.100 -0.041 0.000 1.143 78 T CB 0.317 69.165 68.868 -0.032 0.000 0.894 78 T HN 0.429 nan 8.240 nan 0.000 0.451 79 S N 0.168 115.864 115.700 -0.007 0.000 2.722 79 S HA 0.739 5.209 4.470 -0.000 0.000 0.292 79 S C -0.997 173.611 174.600 0.013 0.000 1.135 79 S CA -0.781 57.434 58.200 0.023 0.000 1.003 79 S CB 1.077 64.293 63.200 0.027 0.000 1.067 79 S HN 0.361 nan 8.310 nan 0.000 0.546 80 M N 3.487 123.105 119.600 0.030 0.000 2.213 80 M HA 0.537 5.017 4.480 -0.000 0.000 0.286 80 M C -2.574 173.711 176.300 -0.025 0.000 1.008 80 M CA -1.917 53.368 55.300 -0.024 0.000 0.937 80 M CB 2.270 34.853 32.600 -0.027 0.000 1.600 80 M HN 0.446 nan 8.290 nan 0.000 0.450 81 P HA 0.533 nan 4.420 nan 0.000 0.280 81 P C -1.140 176.063 177.300 -0.162 0.000 1.272 81 P CA -0.407 62.589 63.100 -0.173 0.000 0.819 81 P CB 1.082 32.593 31.700 -0.315 0.000 1.122 82 T N 0.765 115.187 114.554 -0.219 0.000 2.824 82 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 82 T C -0.821 173.765 174.700 -0.190 0.000 0.993 82 T CA -0.026 62.022 62.100 -0.087 0.000 0.967 82 T CB 0.229 69.083 68.868 -0.023 0.000 0.960 82 T HN 0.110 nan 8.240 nan 0.000 0.441 83 F N 2.540 122.580 119.950 0.151 0.000 2.444 83 F HA 0.528 5.055 4.527 -0.000 0.000 0.342 83 F C 0.751 176.635 175.800 0.140 0.000 1.121 83 F CA -0.978 57.099 58.000 0.129 0.000 0.997 83 F CB 1.350 40.383 39.000 0.054 0.000 1.130 83 F HN 0.098 nan 8.300 nan 0.000 0.454 84 K N 2.629 123.236 120.400 0.345 0.000 2.203 84 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 84 K C -1.001 175.638 176.600 0.065 0.000 0.944 84 K CA -1.042 55.344 56.287 0.166 0.000 0.829 84 K CB 2.827 35.462 32.500 0.224 0.000 1.125 84 K HN 0.514 nan 8.250 nan 0.000 0.430 85 V N -0.147 119.666 119.914 -0.168 0.000 2.581 85 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 85 V C -1.468 174.411 176.094 -0.357 0.000 1.041 85 V CA -0.709 61.445 62.300 -0.243 0.000 0.907 85 V CB 0.880 32.375 31.823 -0.547 0.000 0.994 85 V HN 0.568 nan 8.190 nan 0.000 0.442 86 Y N 2.470 122.653 120.300 -0.196 0.000 2.364 86 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 86 Y C 0.216 176.028 175.900 -0.147 0.000 0.975 86 Y CA -0.820 57.199 58.100 -0.134 0.000 1.089 86 Y CB 2.051 40.451 38.460 -0.100 0.000 1.192 86 Y HN 0.682 nan 8.280 nan 0.000 0.454 87 K N 3.066 123.481 120.400 0.024 0.000 2.358 87 K HA 0.283 4.603 4.320 -0.000 0.000 0.260 87 K C -0.231 176.401 176.600 0.053 0.000 0.956 87 K CA -0.329 55.977 56.287 0.031 0.000 0.834 87 K CB 0.461 32.992 32.500 0.050 0.000 1.102 87 K HN 0.869 nan 8.250 nan 0.000 0.431 88 N N 2.883 121.609 118.700 0.042 0.000 2.740 88 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 88 N C 0.319 175.855 175.510 0.043 0.000 1.062 88 N CA 0.916 53.986 53.050 0.035 0.000 0.704 88 N CB -0.670 37.837 38.487 0.033 0.000 0.968 88 N HN 1.119 nan 8.380 nan 0.000 0.547 89 G N -1.747 107.086 108.800 0.055 0.000 2.179 89 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 89 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 89 G C -0.046 174.948 174.900 0.155 0.000 0.977 89 G CA 0.565 45.703 45.100 0.063 0.000 0.641 89 G HN 0.476 nan 8.290 nan 0.000 0.533 90 S N -0.461 115.339 115.700 0.166 0.000 2.532 90 S HA 0.683 5.153 4.470 -0.000 0.000 0.301 90 S C 0.174 174.819 174.600 0.075 0.000 1.083 90 S CA 0.074 58.360 58.200 0.144 0.000 1.025 90 S CB 1.883 65.123 63.200 0.068 0.000 1.056 90 S HN 0.642 nan 8.310 nan 0.000 0.494 91 S N 1.493 117.163 115.700 -0.050 0.000 2.498 91 S HA 0.197 4.667 4.470 -0.000 0.000 0.281 91 S C 1.001 175.479 174.600 -0.205 0.000 1.265 91 S CA -0.457 57.518 58.200 -0.376 0.000 1.071 91 S CB -0.201 62.831 63.200 -0.279 0.000 0.894 91 S HN 0.647 nan 8.310 nan 0.000 0.491 92 V N 1.389 121.165 119.914 -0.231 0.000 3.219 92 V HA 0.510 4.630 4.120 -0.000 0.000 0.240 92 V C 0.404 176.477 176.094 -0.036 0.000 1.222 92 V CA 0.084 62.334 62.300 -0.084 0.000 1.181 92 V CB 0.047 31.863 31.823 -0.011 0.000 0.941 92 V HN 0.667 nan 8.190 nan 0.000 0.471 93 D N -0.086 120.260 120.400 -0.091 0.000 2.661 93 D HA 0.545 5.185 4.640 -0.000 0.000 0.228 93 D C -1.436 174.842 176.300 -0.037 0.000 1.183 93 D CA 0.282 54.281 54.000 -0.003 0.000 0.844 93 D CB 2.858 43.741 40.800 0.139 0.000 1.555 93 D HN 0.297 nan 8.370 nan 0.000 0.453 94 T N 1.600 116.164 114.554 0.017 0.000 3.071 94 T HA 0.532 4.882 4.350 -0.000 0.000 0.311 94 T C -1.725 173.026 174.700 0.086 0.000 1.042 94 T CA -0.692 61.435 62.100 0.045 0.000 1.028 94 T CB 0.868 69.742 68.868 0.009 0.000 1.068 94 T HN 0.276 nan 8.240 nan 0.000 0.451 95 L N 5.708 127.022 121.223 0.151 0.000 2.333 95 L HA 0.817 5.157 4.340 -0.000 0.000 0.280 95 L C -1.724 175.279 176.870 0.221 0.000 1.004 95 L CA -0.570 54.372 54.840 0.169 0.000 0.820 95 L CB 1.335 43.494 42.059 0.166 0.000 1.247 95 L HN 0.702 nan 8.230 nan 0.000 0.416 96 L N 5.603 126.916 121.223 0.150 0.000 2.309 96 L HA 0.969 5.309 4.340 -0.000 0.000 0.282 96 L C 0.663 177.623 176.870 0.150 0.000 1.036 96 L CA 0.154 55.073 54.840 0.131 0.000 0.806 96 L CB 1.387 43.489 42.059 0.071 0.000 1.220 96 L HN 0.961 nan 8.230 nan 0.000 0.429 97 G N 1.990 110.885 108.800 0.157 0.000 2.612 97 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 97 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 97 G C -0.740 174.307 174.900 0.244 0.000 1.274 97 G CA -0.424 44.767 45.100 0.152 0.000 0.849 97 G HN 0.939 nan 8.290 nan 0.000 0.595 98 A N 0.775 123.705 122.820 0.184 0.000 3.079 98 A HA 0.645 4.965 4.320 -0.000 0.000 0.315 98 A C 0.330 177.986 177.584 0.119 0.000 1.334 98 A CA -0.115 52.049 52.037 0.212 0.000 1.048 98 A CB -0.109 18.988 19.000 0.160 0.000 1.156 98 A HN 0.863 nan 8.150 nan 0.000 0.523 99 N N 1.306 120.061 118.700 0.092 0.000 2.479 99 N HA 0.120 4.859 4.740 -0.000 0.000 0.261 99 N C -0.488 174.996 175.510 -0.042 0.000 0.979 99 N CA -0.312 52.746 53.050 0.015 0.000 0.930 99 N CB 1.291 39.788 38.487 0.018 0.000 1.172 99 N HN 0.340 nan 8.380 nan 0.000 0.499 100 D N 1.162 121.470 120.400 -0.153 0.000 2.126 100 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 100 D C 1.631 177.772 176.300 -0.264 0.000 1.001 100 D CA 1.506 55.243 54.000 -0.439 0.000 0.841 100 D CB -0.005 40.343 40.800 -0.753 0.000 0.949 100 D HN 0.475 nan 8.370 nan 0.000 0.446 101 S N -0.863 114.737 115.700 -0.166 0.000 2.370 101 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 101 S C 1.934 176.537 174.600 0.005 0.000 1.033 101 S CA 1.590 59.754 58.200 -0.059 0.000 1.011 101 S CB -0.299 62.873 63.200 -0.046 0.000 0.852 101 S HN 0.318 nan 8.310 nan 0.000 0.457 102 A N 1.029 123.849 122.820 -0.001 0.000 1.872 102 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 102 A C 2.098 179.692 177.584 0.016 0.000 1.187 102 A CA 1.472 53.518 52.037 0.015 0.000 0.614 102 A CB -0.842 18.169 19.000 0.019 0.000 0.826 102 A HN 0.538 nan 8.150 nan 0.000 0.442 103 L N 0.147 121.371 121.223 0.003 0.000 2.046 103 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 103 L C 2.208 179.129 176.870 0.084 0.000 1.077 103 L CA 2.522 57.331 54.840 -0.051 0.000 0.747 103 L CB -0.629 41.356 42.059 -0.123 0.000 0.896 103 L HN 0.427 nan 8.230 nan 0.000 0.432 104 K N -0.977 119.576 120.400 0.254 0.000 2.032 104 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 104 K C 2.136 178.779 176.600 0.072 0.000 1.048 104 K CA 1.938 58.378 56.287 0.255 0.000 0.927 104 K CB -0.161 32.555 32.500 0.360 0.000 0.712 104 K HN 0.524 nan 8.250 nan 0.000 0.441 105 Q N 0.391 120.224 119.800 0.056 0.000 2.061 105 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 105 Q C 2.278 178.275 176.000 -0.004 0.000 0.984 105 Q CA 1.510 57.322 55.803 0.016 0.000 0.846 105 Q CB -0.178 28.572 28.738 0.019 0.000 0.902 105 Q HN 0.283 nan 8.270 nan 0.000 0.421 106 L N 0.651 121.882 121.223 0.014 0.000 2.017 106 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 106 L C 2.092 179.003 176.870 0.068 0.000 1.073 106 L CA 1.544 56.417 54.840 0.054 0.000 0.745 106 L CB -0.317 41.766 42.059 0.040 0.000 0.894 106 L HN 0.152 nan 8.230 nan 0.000 0.432 107 I N -0.626 119.915 120.570 -0.048 0.000 2.226 107 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 107 I C 2.428 178.372 176.117 -0.287 0.000 1.100 107 I CA 1.492 62.695 61.300 -0.162 0.000 1.374 107 I CB -0.467 37.395 38.000 -0.231 0.000 1.057 107 I HN 0.341 nan 8.210 nan 0.000 0.413 108 E N 0.804 120.805 120.200 -0.332 0.000 2.204 108 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 108 E C 2.016 178.514 176.600 -0.170 0.000 0.990 108 E CA 0.674 56.895 56.400 -0.298 0.000 0.821 108 E CB 0.033 29.647 29.700 -0.144 0.000 0.750 108 E HN 0.267 nan 8.360 nan 0.000 0.477 109 K N -0.448 119.863 120.400 -0.150 0.000 2.442 109 K HA -0.144 4.176 4.320 -0.000 0.000 0.198 109 K C 0.442 176.708 176.600 -0.557 0.000 1.044 109 K CA 0.986 57.088 56.287 -0.308 0.000 0.948 109 K CB 0.226 32.536 32.500 -0.317 0.000 0.762 109 K HN 0.238 nan 8.250 nan 0.000 0.472 110 Y N -2.024 118.216 120.300 -0.100 0.000 2.476 110 Y HA 0.316 4.866 4.550 -0.000 0.000 0.261 110 Y C 0.366 176.233 175.900 -0.055 0.000 1.077 110 Y CA -0.269 57.789 58.100 -0.070 0.000 1.240 110 Y CB 1.124 39.541 38.460 -0.071 0.000 1.317 110 Y HN -0.048 nan 8.280 nan 0.000 0.540 111 A N 0.000 122.831 122.820 0.019 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.068 52.037 0.051 0.000 0.836 111 A CB 0.000 19.073 19.000 0.121 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486