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 3gn9_1_B DATA FIRST_RESID 26 DATA SEQUENCE GNKEKADQQK AITDIVALEN ALDMYKLDNS VYPTTDQGLE ALVTKPSSPE DATA SEQUENCE PRNYRNGGYI KRLPKDPWGN EYQYMSPGDK GTIDIFTLGA DGQEGGEGAA DATA SEQUENCE ADIGNWNMQD FQ 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 26 G C 0.000 174.925 174.900 0.041 0.000 0.946 26 G CA 0.000 45.126 45.100 0.043 0.000 0.502 27 N N -0.103 118.615 118.700 0.031 0.000 2.120 27 N HA -0.105 4.641 4.740 0.010 0.000 0.188 27 N C 1.995 177.518 175.510 0.022 0.000 1.024 27 N CA 1.357 54.421 53.050 0.024 0.000 0.852 27 N CB -0.014 38.482 38.487 0.015 0.000 1.003 27 N HN 0.647 nan 8.380 nan 0.000 0.424 28 K N 1.390 121.805 120.400 0.025 0.000 2.057 28 K HA -0.074 4.252 4.320 0.010 0.000 0.206 28 K C 1.653 178.274 176.600 0.034 0.000 1.050 28 K CA 1.058 57.355 56.287 0.017 0.000 0.935 28 K CB 0.097 32.609 32.500 0.020 0.000 0.715 28 K HN 0.176 nan 8.250 nan 0.000 0.439 29 E N 0.646 120.891 120.200 0.075 0.000 2.085 29 E HA -0.252 4.104 4.350 0.010 0.000 0.194 29 E C 2.036 178.700 176.600 0.107 0.000 0.994 29 E CA 1.466 57.942 56.400 0.126 0.000 0.801 29 E CB -0.027 29.752 29.700 0.133 0.000 0.743 29 E HN 0.266 nan 8.360 nan 0.000 0.453 30 K N 0.780 121.225 120.400 0.075 0.000 2.002 30 K HA -0.163 4.163 4.320 0.010 0.000 0.209 30 K C 2.198 178.818 176.600 0.034 0.000 1.048 30 K CA 1.292 57.618 56.287 0.065 0.000 0.930 30 K CB -0.157 32.372 32.500 0.050 0.000 0.714 30 K HN 0.100 nan 8.250 nan 0.000 0.438 31 A N 1.484 124.308 122.820 0.008 0.000 1.908 31 A HA -0.212 4.114 4.320 0.010 0.000 0.218 31 A C 1.701 179.244 177.584 -0.068 0.000 1.181 31 A CA 2.136 54.158 52.037 -0.026 0.000 0.627 31 A CB -0.669 18.311 19.000 -0.034 0.000 0.818 31 A HN 0.426 nan 8.150 nan 0.000 0.445 32 D N -0.508 119.835 120.400 -0.095 0.000 2.117 32 D HA -0.137 4.509 4.640 0.010 0.000 0.197 32 D C 2.199 178.397 176.300 -0.170 0.000 0.987 32 D CA 1.405 55.259 54.000 -0.243 0.000 0.829 32 D CB -0.413 40.184 40.800 -0.339 0.000 0.961 32 D HN 0.621 nan 8.370 nan 0.000 0.460 33 Q N -0.155 119.643 119.800 -0.003 0.000 2.119 33 Q HA -0.121 4.225 4.340 0.010 0.000 0.201 33 Q C 2.099 178.093 176.000 -0.011 0.000 0.972 33 Q CA 0.768 56.587 55.803 0.028 0.000 0.847 33 Q CB 0.093 28.889 28.738 0.097 0.000 0.903 33 Q HN 0.222 nan 8.270 nan 0.000 0.433 34 Q N 0.749 120.545 119.800 -0.006 0.000 2.079 34 Q HA -0.152 4.193 4.340 0.010 0.000 0.200 34 Q C 1.893 177.872 176.000 -0.034 0.000 0.974 34 Q CA 1.267 57.064 55.803 -0.010 0.000 0.840 34 Q CB -0.174 28.563 28.738 -0.003 0.000 0.898 34 Q HN 0.147 nan 8.270 nan 0.000 0.430 35 K N 0.833 121.196 120.400 -0.061 0.000 2.057 35 K HA -0.079 4.247 4.320 0.010 0.000 0.207 35 K C 1.912 178.493 176.600 -0.032 0.000 1.049 35 K CA 1.433 57.681 56.287 -0.065 0.000 0.931 35 K CB -0.395 32.039 32.500 -0.109 0.000 0.714 35 K HN 0.111 nan 8.250 nan 0.000 0.440 36 A N 0.859 123.664 122.820 -0.025 0.000 1.883 36 A HA -0.148 4.178 4.320 0.010 0.000 0.217 36 A C 2.247 179.833 177.584 0.003 0.000 1.186 36 A CA 1.914 54.001 52.037 0.084 0.000 0.624 36 A CB -0.769 18.295 19.000 0.106 0.000 0.822 36 A HN 0.380 nan 8.150 nan 0.000 0.444 37 I N -0.527 120.021 120.570 -0.037 0.000 2.163 37 I HA -0.255 3.921 4.170 0.010 0.000 0.243 37 I C 2.643 178.723 176.117 -0.060 0.000 1.085 37 I CA 1.862 63.132 61.300 -0.050 0.000 1.347 37 I CB -0.628 37.358 38.000 -0.023 0.000 1.044 37 I HN 0.270 nan 8.210 nan 0.000 0.408 38 T N 0.039 114.562 114.554 -0.052 0.000 2.720 38 T HA -0.192 4.164 4.350 0.010 0.000 0.268 38 T C 1.517 176.159 174.700 -0.097 0.000 1.037 38 T CA 1.656 63.721 62.100 -0.058 0.000 1.144 38 T CB -0.316 68.525 68.868 -0.044 0.000 0.864 38 T HN 0.313 nan 8.240 nan 0.000 0.444 39 D N 0.804 121.124 120.400 -0.133 0.000 2.117 39 D HA 0.007 4.653 4.640 0.010 0.000 0.197 39 D C 2.073 178.155 176.300 -0.364 0.000 0.987 39 D CA 0.736 54.580 54.000 -0.260 0.000 0.829 39 D CB -0.343 40.243 40.800 -0.357 0.000 0.961 39 D HN 0.367 nan 8.370 nan 0.000 0.460 40 I N 0.365 120.739 120.570 -0.328 0.000 2.252 40 I HA -0.215 3.961 4.170 0.010 0.000 0.245 40 I C 2.399 178.429 176.117 -0.146 0.000 1.102 40 I CA 0.520 61.664 61.300 -0.259 0.000 1.385 40 I CB -0.097 37.807 38.000 -0.159 0.000 1.064 40 I HN -0.119 nan 8.210 nan 0.000 0.414 41 V N 1.063 120.914 119.914 -0.105 0.000 2.343 41 V HA -0.318 3.808 4.120 0.010 0.000 0.247 41 V C 2.720 178.777 176.094 -0.061 0.000 1.051 41 V CA 2.070 64.334 62.300 -0.061 0.000 1.036 41 V CB -1.049 30.749 31.823 -0.041 0.000 0.654 41 V HN 0.504 nan 8.190 nan 0.000 0.451 42 A N -0.334 122.436 122.820 -0.083 0.000 1.902 42 A HA -0.153 4.173 4.320 0.010 0.000 0.217 42 A C 2.219 179.760 177.584 -0.072 0.000 1.181 42 A CA 1.818 53.814 52.037 -0.068 0.000 0.623 42 A CB -0.524 18.430 19.000 -0.077 0.000 0.818 42 A HN 0.502 nan 8.150 nan 0.000 0.443 43 L N -1.078 120.071 121.223 -0.123 0.000 2.056 43 L HA -0.184 4.162 4.340 0.010 0.000 0.207 43 L C 2.650 179.475 176.870 -0.075 0.000 1.078 43 L CA 1.792 56.558 54.840 -0.124 0.000 0.749 43 L CB -0.470 41.469 42.059 -0.200 0.000 0.901 43 L HN 0.546 nan 8.230 nan 0.000 0.433 44 E N 0.134 120.301 120.200 -0.054 0.000 2.110 44 E HA -0.221 4.135 4.350 0.010 0.000 0.193 44 E C 1.952 178.566 176.600 0.023 0.000 0.988 44 E CA 1.056 57.450 56.400 -0.011 0.000 0.804 44 E CB 0.158 29.857 29.700 -0.002 0.000 0.745 44 E HN 0.413 nan 8.360 nan 0.000 0.458 45 N N 0.412 119.120 118.700 0.013 0.000 2.120 45 N HA -0.160 4.586 4.740 0.010 0.000 0.188 45 N C 1.650 177.188 175.510 0.046 0.000 1.024 45 N CA 1.362 54.431 53.050 0.033 0.000 0.852 45 N CB -0.459 38.040 38.487 0.019 0.000 1.003 45 N HN 0.223 nan 8.380 nan 0.000 0.424 46 A N 1.151 123.990 122.820 0.031 0.000 1.902 46 A HA -0.057 4.269 4.320 0.010 0.000 0.217 46 A C 2.421 180.013 177.584 0.014 0.000 1.181 46 A CA 0.938 53.005 52.037 0.050 0.000 0.623 46 A CB -0.756 18.270 19.000 0.044 0.000 0.818 46 A HN 0.217 nan 8.150 nan 0.000 0.443 47 L N -0.512 120.719 121.223 0.013 0.000 2.046 47 L HA -0.202 4.144 4.340 0.010 0.000 0.208 47 L C 2.111 179.134 176.870 0.255 0.000 1.077 47 L CA 1.444 56.330 54.840 0.076 0.000 0.747 47 L CB -0.597 41.481 42.059 0.031 0.000 0.896 47 L HN 0.287 nan 8.230 nan 0.000 0.432 48 D N -0.297 120.239 120.400 0.227 0.000 2.117 48 D HA -0.195 4.451 4.640 0.010 0.000 0.197 48 D C 2.335 178.671 176.300 0.061 0.000 0.987 48 D CA 1.361 55.475 54.000 0.190 0.000 0.829 48 D CB -0.095 40.792 40.800 0.145 0.000 0.961 48 D HN 0.295 nan 8.370 nan 0.000 0.460 49 M N -0.815 118.808 119.600 0.039 0.000 2.117 49 M HA -0.176 4.310 4.480 0.010 0.000 0.262 49 M C 2.172 178.382 176.300 -0.150 0.000 1.065 49 M CA 1.072 56.386 55.300 0.023 0.000 1.114 49 M CB -0.393 32.299 32.600 0.153 0.000 1.361 49 M HN 0.079 nan 8.290 nan 0.000 0.408 50 Y N 1.183 121.133 120.300 -0.583 0.000 2.128 50 Y HA -0.318 4.237 4.550 0.007 0.000 0.284 50 Y C 2.545 178.230 175.900 -0.358 0.000 1.154 50 Y CA 2.049 59.638 58.100 -0.851 0.000 1.149 50 Y CB -0.091 37.943 38.460 -0.711 0.000 0.976 50 Y HN 0.083 nan 8.280 nan 0.000 0.505 51 K N -0.123 120.265 120.400 -0.021 0.000 2.097 51 K HA -0.193 4.133 4.320 0.010 0.000 0.205 51 K C 2.023 178.530 176.600 -0.156 0.000 1.050 51 K CA 1.295 57.476 56.287 -0.175 0.000 0.938 51 K CB -0.378 31.791 32.500 -0.552 0.000 0.718 51 K HN 0.392 nan 8.250 nan 0.000 0.442 52 L N 1.503 122.663 121.223 -0.105 0.000 2.079 52 L HA -0.180 4.166 4.340 0.010 0.000 0.210 52 L C 1.235 178.066 176.870 -0.066 0.000 1.081 52 L CA 2.006 56.807 54.840 -0.065 0.000 0.752 52 L CB -0.483 41.563 42.059 -0.022 0.000 0.896 52 L HN 0.165 nan 8.230 nan 0.000 0.433 53 D N -0.654 119.695 120.400 -0.085 0.000 2.137 53 D HA -0.057 4.589 4.640 0.010 0.000 0.202 53 D C 1.596 177.828 176.300 -0.114 0.000 0.970 53 D CA 1.120 55.074 54.000 -0.076 0.000 0.837 53 D CB -0.038 40.742 40.800 -0.034 0.000 0.981 53 D HN 0.451 nan 8.370 nan 0.000 0.475 54 N N -0.597 117.990 118.700 -0.190 0.000 2.197 54 N HA -0.016 4.730 4.740 0.010 0.000 0.201 54 N C 0.565 176.021 175.510 -0.089 0.000 1.148 54 N CA 0.893 53.839 53.050 -0.174 0.000 0.883 54 N CB 1.207 39.475 38.487 -0.365 0.000 1.012 54 N HN 0.083 nan 8.380 nan 0.000 0.507 55 S N -1.439 114.205 115.700 -0.094 0.000 2.427 55 S HA -0.190 4.285 4.470 0.010 0.000 0.253 55 S C 0.139 174.689 174.600 -0.083 0.000 1.246 55 S CA 1.041 59.195 58.200 -0.078 0.000 1.421 55 S CB -2.278 60.896 63.200 -0.044 0.000 1.769 55 S HN 0.218 nan 8.310 nan 0.000 0.620 56 V N -1.932 117.954 119.914 -0.047 0.000 3.102 56 V HA 0.929 5.055 4.120 0.010 0.000 0.312 56 V C -0.020 176.106 176.094 0.054 0.000 1.135 56 V CA -1.588 60.706 62.300 -0.010 0.000 1.022 56 V CB 0.921 32.799 31.823 0.093 0.000 1.056 56 V HN 0.351 nan 8.190 nan 0.000 0.436 57 Y N 1.143 121.544 120.300 0.169 0.000 2.300 57 Y HA 0.594 5.151 4.550 0.011 0.000 0.328 57 Y C -2.042 173.888 175.900 0.049 0.000 1.270 57 Y CA -1.949 56.221 58.100 0.117 0.000 1.352 57 Y CB 0.210 38.742 38.460 0.120 0.000 1.286 57 Y HN 0.481 nan 8.280 nan 0.000 0.536 58 P HA 0.027 nan 4.420 nan 0.000 0.267 58 P C -0.266 177.170 177.300 0.227 0.000 1.200 58 P CA -0.218 62.841 63.100 -0.068 0.000 0.772 58 P CB 0.320 31.799 31.700 -0.368 0.000 0.855 59 T N -1.237 113.422 114.554 0.175 0.000 2.788 59 T HA 0.112 4.468 4.350 0.010 0.000 0.287 59 T C 1.307 176.129 174.700 0.203 0.000 1.007 59 T CA -0.164 62.030 62.100 0.157 0.000 1.005 59 T CB -0.181 68.747 68.868 0.100 0.000 1.012 59 T HN 0.271 nan 8.240 nan 0.000 0.530 60 T N 0.589 115.202 114.554 0.099 0.000 2.699 60 T HA -0.150 4.206 4.350 0.010 0.000 0.268 60 T C 1.566 176.339 174.700 0.121 0.000 1.036 60 T CA 2.062 64.218 62.100 0.094 0.000 1.147 60 T CB -0.666 68.209 68.868 0.012 0.000 0.862 60 T HN 0.874 nan 8.240 nan 0.000 0.446 61 D N 0.327 120.777 120.400 0.083 0.000 2.144 61 D HA -0.064 4.582 4.640 0.010 0.000 0.200 61 D C 2.348 178.686 176.300 0.063 0.000 0.978 61 D CA 0.903 54.941 54.000 0.063 0.000 0.833 61 D CB 0.022 40.850 40.800 0.047 0.000 0.961 61 D HN 0.431 nan 8.370 nan 0.000 0.470 62 Q N -0.261 119.583 119.800 0.074 0.000 2.083 62 Q HA 0.146 4.492 4.340 0.010 0.000 0.198 62 Q C 1.219 177.236 176.000 0.029 0.000 0.969 62 Q CA 0.800 56.633 55.803 0.049 0.000 0.838 62 Q CB -0.031 28.736 28.738 0.050 0.000 0.900 62 Q HN 0.332 nan 8.270 nan 0.000 0.436 63 G N -0.092 108.748 108.800 0.066 0.000 2.782 63 G HA2 -0.295 3.671 3.960 0.010 0.000 0.228 63 G HA3 -0.295 3.671 3.960 0.010 0.000 0.228 63 G C 0.221 174.989 174.900 -0.220 0.000 1.372 63 G CA -0.237 44.878 45.100 0.025 0.000 0.862 63 G HN 0.241 nan 8.290 nan 0.000 0.547 64 L N 0.055 121.117 121.223 -0.269 0.000 2.265 64 L HA -0.019 4.327 4.340 0.010 0.000 0.215 64 L C 2.690 179.469 176.870 -0.152 0.000 1.117 64 L CA 1.829 56.473 54.840 -0.326 0.000 0.782 64 L CB -0.316 41.615 42.059 -0.212 0.000 0.914 64 L HN 0.849 nan 8.230 nan 0.000 0.441 65 E N 0.818 120.973 120.200 -0.074 0.000 2.273 65 E HA -0.263 4.093 4.350 0.010 0.000 0.198 65 E C 2.139 178.755 176.600 0.027 0.000 1.002 65 E CA 1.005 57.398 56.400 -0.011 0.000 0.828 65 E CB 0.072 29.773 29.700 0.001 0.000 0.747 65 E HN 0.510 nan 8.360 nan 0.000 0.491 66 A N 0.620 123.433 122.820 -0.011 0.000 2.070 66 A HA -0.124 4.202 4.320 0.010 0.000 0.220 66 A C 2.029 179.781 177.584 0.279 0.000 1.159 66 A CA 0.786 52.874 52.037 0.084 0.000 0.656 66 A CB -0.407 18.551 19.000 -0.069 0.000 0.800 66 A HN 0.306 nan 8.150 nan 0.000 0.453 67 L N -0.973 120.329 121.223 0.132 0.000 2.376 67 L HA -0.073 4.273 4.340 0.010 0.000 0.219 67 L C 2.007 179.068 176.870 0.319 0.000 1.133 67 L CA 0.474 55.465 54.840 0.251 0.000 0.816 67 L CB -0.210 41.890 42.059 0.068 0.000 0.933 67 L HN 0.259 nan 8.230 nan 0.000 0.449 68 V N -1.963 118.093 119.914 0.237 0.000 2.788 68 V HA 0.049 4.175 4.120 0.010 0.000 0.241 68 V C 1.003 177.238 176.094 0.234 0.000 1.083 68 V CA 1.223 63.634 62.300 0.186 0.000 1.103 68 V CB 0.391 32.273 31.823 0.098 0.000 0.800 68 V HN 0.544 nan 8.190 nan 0.000 0.476 69 T N -1.481 113.202 114.554 0.215 0.000 2.900 69 T HA 0.440 4.796 4.350 0.010 0.000 0.295 69 T C -0.655 173.995 174.700 -0.085 0.000 1.044 69 T CA -0.703 61.465 62.100 0.114 0.000 0.995 69 T CB 2.114 71.001 68.868 0.033 0.000 1.072 69 T HN 0.156 nan 8.240 nan 0.000 0.473 70 K N 3.467 123.540 120.400 -0.546 0.000 2.466 70 K HA 0.166 4.492 4.320 0.010 0.000 0.278 70 K C -1.873 174.524 176.600 -0.339 0.000 1.048 70 K CA -0.951 54.731 56.287 -1.009 0.000 1.088 70 K CB 0.160 32.120 32.500 -0.900 0.000 0.884 70 K HN 0.469 nan 8.250 nan 0.000 0.478 71 P HA 0.164 nan 4.420 nan 0.000 0.282 71 P C -0.903 176.382 177.300 -0.024 0.000 1.287 71 P CA -0.631 62.450 63.100 -0.032 0.000 0.792 71 P CB 1.243 32.977 31.700 0.058 0.000 1.163 72 S N -1.403 114.298 115.700 0.002 0.000 2.648 72 S HA 0.426 4.902 4.470 0.010 0.000 0.305 72 S C -0.495 174.123 174.600 0.030 0.000 1.094 72 S CA -0.414 57.791 58.200 0.009 0.000 0.983 72 S CB 0.683 63.884 63.200 0.002 0.000 1.101 72 S HN 0.525 nan 8.310 nan 0.000 0.514 73 S N 2.294 118.011 115.700 0.029 0.000 3.625 73 S HA -0.084 4.392 4.470 0.010 0.000 0.426 73 S C -2.403 172.226 174.600 0.048 0.000 0.884 73 S CA -0.061 58.159 58.200 0.034 0.000 1.322 73 S CB -1.414 61.802 63.200 0.027 0.000 0.905 73 S HN 0.564 nan 8.310 nan 0.000 0.586 74 P HA 0.403 nan 4.420 nan 0.000 0.298 74 P C -0.346 176.992 177.300 0.064 0.000 1.314 74 P CA -0.560 62.573 63.100 0.054 0.000 0.854 74 P CB 0.865 32.598 31.700 0.055 0.000 1.019 75 E N 4.498 124.725 120.200 0.044 0.000 2.299 75 E HA 0.128 4.484 4.350 0.010 0.000 0.272 75 E C -1.645 174.987 176.600 0.055 0.000 1.043 75 E CA -1.742 54.681 56.400 0.037 0.000 0.895 75 E CB 0.243 29.949 29.700 0.009 0.000 1.011 75 E HN 0.313 nan 8.360 nan 0.000 0.432 76 P HA -0.007 nan 4.420 nan 0.000 0.269 76 P C -0.416 176.916 177.300 0.053 0.000 1.215 76 P CA 0.143 63.288 63.100 0.075 0.000 0.780 76 P CB 0.671 32.426 31.700 0.092 0.000 0.898 77 R N 0.875 121.394 120.500 0.032 0.000 2.362 77 R HA 0.116 4.462 4.340 0.010 0.000 0.227 77 R C 0.484 176.800 176.300 0.027 0.000 0.905 77 R CA 0.133 56.249 56.100 0.027 0.000 1.067 77 R CB -0.023 30.286 30.300 0.015 0.000 1.078 77 R HN 0.411 nan 8.270 nan 0.000 0.516 78 N N 0.117 118.834 118.700 0.028 0.000 2.622 78 N HA -0.020 4.726 4.740 0.010 0.000 0.293 78 N C -1.582 173.954 175.510 0.043 0.000 1.788 78 N CA -0.404 52.658 53.050 0.020 0.000 0.860 78 N CB 0.135 38.613 38.487 -0.014 0.000 1.388 78 N HN 0.052 nan 8.380 nan 0.000 0.496 79 Y N 1.525 121.804 120.300 -0.036 0.000 2.442 79 Y HA 0.188 4.743 4.550 0.008 0.000 0.330 79 Y C 0.880 176.761 175.900 -0.032 0.000 1.129 79 Y CA -0.268 57.834 58.100 0.002 0.000 1.365 79 Y CB 0.446 38.921 38.460 0.025 0.000 1.233 79 Y HN 0.111 nan 8.280 nan 0.000 0.529 80 R N 5.484 125.671 120.500 -0.522 0.000 2.484 80 R HA -0.004 4.341 4.340 0.010 0.000 0.293 80 R C -0.540 175.535 176.300 -0.374 0.000 1.023 80 R CA -0.484 55.296 56.100 -0.533 0.000 1.037 80 R CB 0.045 29.750 30.300 -0.992 0.000 0.951 80 R HN 0.735 nan 8.270 nan 0.000 0.418 81 N N 2.847 121.457 118.700 -0.150 0.000 2.359 81 N HA -0.000 4.746 4.740 0.010 0.000 0.261 81 N C 0.936 176.387 175.510 -0.099 0.000 1.267 81 N CA 1.449 54.468 53.050 -0.051 0.000 0.864 81 N CB 0.948 39.413 38.487 -0.037 0.000 1.063 81 N HN 0.887 nan 8.380 nan 0.000 0.474 82 G N 0.607 109.398 108.800 -0.014 0.000 2.199 82 G HA2 -0.107 3.859 3.960 0.010 0.000 0.254 82 G HA3 -0.107 3.859 3.960 0.010 0.000 0.254 82 G C 0.575 175.442 174.900 -0.056 0.000 0.982 82 G CA 0.367 45.451 45.100 -0.027 0.000 0.632 82 G HN 1.289 nan 8.290 nan 0.000 0.529 83 G N -1.537 107.148 108.800 -0.191 0.000 2.681 83 G HA2 0.026 3.992 3.960 0.010 0.000 0.220 83 G HA3 0.026 3.992 3.960 0.010 0.000 0.220 83 G C 0.080 174.663 174.900 -0.528 0.000 1.353 83 G CA 0.372 45.304 45.100 -0.280 0.000 0.872 83 G HN 1.061 nan 8.290 nan 0.000 0.557 84 Y N -0.663 119.604 120.300 -0.055 0.000 2.430 84 Y HA 0.645 5.200 4.550 0.008 0.000 0.248 84 Y C 1.295 177.185 175.900 -0.016 0.000 1.108 84 Y CA 0.410 58.482 58.100 -0.045 0.000 1.264 84 Y CB 0.813 39.267 38.460 -0.010 0.000 1.172 84 Y HN 0.618 nan 8.280 nan 0.000 0.520 85 I N 0.448 121.084 120.570 0.110 0.000 2.827 85 I HA 0.160 4.336 4.170 0.010 0.000 0.298 85 I C 0.480 176.620 176.117 0.038 0.000 1.235 85 I CA -0.740 60.595 61.300 0.057 0.000 1.021 85 I CB 1.831 39.861 38.000 0.050 0.000 1.259 85 I HN 0.011 nan 8.210 nan 0.000 0.427 86 K N 5.391 125.802 120.400 0.019 0.000 2.155 86 K HA 0.057 4.383 4.320 0.010 0.000 0.203 86 K C 0.242 176.855 176.600 0.021 0.000 1.052 86 K CA 0.555 56.850 56.287 0.015 0.000 0.948 86 K CB 0.230 32.733 32.500 0.004 0.000 0.728 86 K HN 0.664 nan 8.250 nan 0.000 0.448 87 R N -0.276 120.237 120.500 0.021 0.000 2.712 87 R HA 0.350 4.696 4.340 0.010 0.000 0.272 87 R C -1.504 174.809 176.300 0.021 0.000 1.032 87 R CA -0.943 55.171 56.100 0.022 0.000 0.874 87 R CB 0.745 31.055 30.300 0.017 0.000 1.256 87 R HN -0.037 nan 8.270 nan 0.000 0.468 88 L N 2.499 123.737 121.223 0.026 0.000 2.290 88 L HA 0.470 4.816 4.340 0.010 0.000 0.284 88 L C -1.784 175.119 176.870 0.054 0.000 1.078 88 L CA -2.043 52.816 54.840 0.032 0.000 0.815 88 L CB 1.079 43.159 42.059 0.036 0.000 1.162 88 L HN 0.524 nan 8.230 nan 0.000 0.435 89 P HA 0.210 nan 4.420 nan 0.000 0.274 89 P C -0.886 176.531 177.300 0.195 0.000 1.231 89 P CA -0.514 62.653 63.100 0.112 0.000 0.790 89 P CB 1.112 32.879 31.700 0.111 0.000 0.951 90 K N 0.949 121.404 120.400 0.091 0.000 2.107 90 K HA 0.174 4.499 4.320 0.010 0.000 0.251 90 K C 0.537 177.076 176.600 -0.102 0.000 1.012 90 K CA -0.466 55.812 56.287 -0.015 0.000 0.920 90 K CB 0.252 32.724 32.500 -0.047 0.000 1.033 90 K HN 0.564 nan 8.250 nan 0.000 0.478 91 D N 0.403 120.526 120.400 -0.462 0.000 2.398 91 D HA 0.055 4.701 4.640 0.010 0.000 0.247 91 D C -2.013 174.098 176.300 -0.315 0.000 1.227 91 D CA -1.870 51.799 54.000 -0.553 0.000 0.980 91 D CB 0.050 40.388 40.800 -0.769 0.000 1.106 91 D HN 0.088 nan 8.370 nan 0.000 0.493 92 P HA -0.037 nan 4.420 nan 0.000 0.228 92 P C 0.241 177.059 177.300 -0.803 0.000 1.151 92 P CA 0.899 63.524 63.100 -0.791 0.000 0.770 92 P CB 0.028 30.971 31.700 -1.261 0.000 0.786 93 W N -1.435 119.806 121.300 -0.098 0.000 3.102 93 W HA 0.445 5.111 4.660 0.009 0.000 0.401 93 W C 0.880 177.350 176.519 -0.081 0.000 1.070 93 W CA 0.295 57.593 57.345 -0.078 0.000 1.921 93 W CB -0.402 29.014 29.460 -0.074 0.000 1.118 93 W HN 0.115 nan 8.180 nan 0.000 0.647 94 G N 1.668 110.480 108.800 0.020 0.000 2.157 94 G HA2 -0.266 3.700 3.960 0.010 0.000 0.248 94 G HA3 -0.266 3.700 3.960 0.010 0.000 0.248 94 G C 0.012 174.904 174.900 -0.012 0.000 0.979 94 G CA -0.169 44.929 45.100 -0.003 0.000 0.650 94 G HN 0.188 nan 8.290 nan 0.000 0.529 95 N N 0.663 119.347 118.700 -0.027 0.000 2.384 95 N HA 0.436 5.182 4.740 0.010 0.000 0.301 95 N C -0.185 175.235 175.510 -0.149 0.000 1.133 95 N CA -0.656 52.359 53.050 -0.060 0.000 0.853 95 N CB 1.069 39.537 38.487 -0.032 0.000 1.241 95 N HN 0.176 nan 8.380 nan 0.000 0.502 96 E N 0.892 121.027 120.200 -0.108 0.000 2.392 96 E HA 0.045 4.401 4.350 0.010 0.000 0.264 96 E C -0.301 176.195 176.600 -0.174 0.000 1.024 96 E CA 0.219 56.560 56.400 -0.099 0.000 0.903 96 E CB 0.337 30.017 29.700 -0.035 0.000 0.963 96 E HN 0.352 nan 8.360 nan 0.000 0.432 97 Y N 1.478 121.744 120.300 -0.058 0.000 2.578 97 Y HA -0.085 4.471 4.550 0.010 0.000 0.339 97 Y C 1.313 177.103 175.900 -0.184 0.000 1.231 97 Y CA 0.646 58.682 58.100 -0.107 0.000 1.461 97 Y CB 0.480 38.895 38.460 -0.076 0.000 1.323 97 Y HN 0.162 nan 8.280 nan 0.000 0.590 98 Q N 2.532 122.181 119.800 -0.252 0.000 2.235 98 Q HA 0.326 4.672 4.340 0.010 0.000 0.256 98 Q C -1.468 174.343 176.000 -0.315 0.000 0.951 98 Q CA -0.775 54.733 55.803 -0.492 0.000 0.890 98 Q CB 2.429 30.428 28.738 -1.231 0.000 1.279 98 Q HN 0.757 nan 8.270 nan 0.000 0.444 99 Y N 0.858 121.034 120.300 -0.207 0.000 2.479 99 Y HA 0.546 5.100 4.550 0.007 0.000 0.338 99 Y C -1.582 174.352 175.900 0.057 0.000 1.055 99 Y CA -0.597 57.486 58.100 -0.029 0.000 1.023 99 Y CB 1.715 40.149 38.460 -0.044 0.000 1.287 99 Y HN 0.627 nan 8.280 nan 0.000 0.447 100 M N 4.941 124.234 119.600 -0.512 0.000 2.326 100 M HA 0.427 4.913 4.480 0.010 0.000 0.292 100 M C -1.387 174.540 176.300 -0.622 0.000 1.081 100 M CA -0.577 54.480 55.300 -0.404 0.000 0.919 100 M CB 2.304 34.849 32.600 -0.091 0.000 1.634 100 M HN 0.650 nan 8.290 nan 0.000 0.451 101 S N 4.947 120.377 115.700 -0.450 0.000 2.680 101 S HA 0.540 5.016 4.470 0.010 0.000 0.262 101 S C -2.772 171.771 174.600 -0.094 0.000 1.138 101 S CA -0.994 57.040 58.200 -0.277 0.000 1.072 101 S CB 1.309 64.362 63.200 -0.247 0.000 1.097 101 S HN 0.421 nan 8.310 nan 0.000 0.468 102 P HA 0.269 nan 4.420 nan 0.000 0.271 102 P C 0.508 177.739 177.300 -0.115 0.000 1.216 102 P CA 0.031 63.089 63.100 -0.071 0.000 0.771 102 P CB 0.432 32.111 31.700 -0.035 0.000 0.864 103 G N 1.919 110.640 108.800 -0.131 0.000 2.599 103 G HA2 0.097 4.063 3.960 0.010 0.000 0.264 103 G HA3 0.097 4.063 3.960 0.010 0.000 0.264 103 G C 0.342 175.158 174.900 -0.140 0.000 1.200 103 G CA -0.324 44.691 45.100 -0.142 0.000 0.896 103 G HN 0.344 nan 8.290 nan 0.000 0.536 104 D N -0.555 119.729 120.400 -0.193 0.000 2.262 104 D HA 0.020 4.666 4.640 0.010 0.000 0.212 104 D C 2.106 178.241 176.300 -0.276 0.000 0.964 104 D CA 0.648 54.514 54.000 -0.223 0.000 0.875 104 D CB 0.389 41.032 40.800 -0.260 0.000 0.996 104 D HN 0.215 nan 8.370 nan 0.000 0.497 105 K N 0.063 120.234 120.400 -0.381 0.000 2.323 105 K HA 0.288 4.614 4.320 0.010 0.000 0.197 105 K C 1.160 177.660 176.600 -0.167 0.000 1.043 105 K CA 0.186 56.229 56.287 -0.407 0.000 0.997 105 K CB 1.431 33.408 32.500 -0.872 0.000 0.807 105 K HN 0.098 nan 8.250 nan 0.000 0.497 106 G N -0.660 108.079 108.800 -0.103 0.000 2.682 106 G HA2 0.181 4.146 3.960 0.010 0.000 0.303 106 G HA3 0.181 4.146 3.960 0.010 0.000 0.303 106 G C 0.404 175.281 174.900 -0.039 0.000 1.341 106 G CA -0.370 44.712 45.100 -0.029 0.000 0.784 106 G HN -0.174 nan 8.290 nan 0.000 0.497 107 T N 0.146 114.694 114.554 -0.010 0.000 2.653 107 T HA -0.115 4.241 4.350 0.010 0.000 0.268 107 T C 1.174 175.826 174.700 -0.079 0.000 1.035 107 T CA 2.124 64.221 62.100 -0.005 0.000 1.154 107 T CB -0.657 68.251 68.868 0.068 0.000 0.862 107 T HN 0.677 nan 8.240 nan 0.000 0.441 108 I N -1.147 119.342 120.570 -0.136 0.000 2.647 108 I HA 0.628 4.804 4.170 0.010 0.000 0.295 108 I C -1.912 174.157 176.117 -0.080 0.000 1.078 108 I CA -1.271 59.895 61.300 -0.224 0.000 1.048 108 I CB 2.450 40.215 38.000 -0.393 0.000 1.239 108 I HN -0.282 nan 8.210 nan 0.000 0.421 109 D N 6.834 127.194 120.400 -0.066 0.000 2.217 109 D HA 0.654 5.299 4.640 0.010 0.000 0.243 109 D C -0.550 175.969 176.300 0.364 0.000 1.054 109 D CA 0.085 54.224 54.000 0.231 0.000 0.838 109 D CB 2.572 43.499 40.800 0.212 0.000 1.162 109 D HN 0.500 nan 8.370 nan 0.000 0.472 110 I N 2.995 123.859 120.570 0.490 0.000 2.466 110 I HA 0.520 4.696 4.170 0.010 0.000 0.289 110 I C -0.752 175.643 176.117 0.464 0.000 1.026 110 I CA -1.010 60.521 61.300 0.385 0.000 1.078 110 I CB 0.920 39.036 38.000 0.194 0.000 1.249 110 I HN 0.265 nan 8.210 nan 0.000 0.429 111 F N 2.302 122.389 119.950 0.229 0.000 2.741 111 F HA 0.690 5.222 4.527 0.009 0.000 0.311 111 F C -0.860 175.095 175.800 0.259 0.000 1.149 111 F CA -0.875 57.228 58.000 0.173 0.000 0.930 111 F CB 1.731 40.858 39.000 0.212 0.000 1.312 111 F HN 0.275 nan 8.300 nan 0.000 0.450 112 T N 1.562 116.311 114.554 0.324 0.000 2.855 112 T HA 0.503 4.859 4.350 0.010 0.000 0.281 112 T C 0.110 174.934 174.700 0.207 0.000 1.007 112 T CA -0.709 61.490 62.100 0.166 0.000 1.009 112 T CB 1.263 70.235 68.868 0.173 0.000 0.983 112 T HN 0.790 nan 8.240 nan 0.000 0.455 113 L N 3.784 125.078 121.223 0.118 0.000 2.612 113 L HA 0.344 4.690 4.340 0.010 0.000 0.230 113 L C 1.568 178.336 176.870 -0.171 0.000 1.140 113 L CA 0.238 55.118 54.840 0.066 0.000 0.896 113 L CB -1.049 41.057 42.059 0.079 0.000 1.065 113 L HN 1.103 nan 8.230 nan 0.000 0.447 114 G N -0.163 108.411 108.800 -0.377 0.000 2.741 114 G HA2 -0.275 3.691 3.960 0.010 0.000 0.222 114 G HA3 -0.275 3.691 3.960 0.010 0.000 0.222 114 G C 0.709 174.751 174.900 -1.430 0.000 1.364 114 G CA -0.164 44.303 45.100 -1.054 0.000 0.866 114 G HN 0.167 nan 8.290 nan 0.000 0.555 115 A N -0.608 121.171 122.820 -1.735 0.000 1.978 115 A HA 0.003 4.329 4.320 0.010 0.000 0.220 115 A C 2.062 179.312 177.584 -0.555 0.000 1.170 115 A CA 2.734 53.939 52.037 -1.385 0.000 0.636 115 A CB -0.535 18.038 19.000 -0.712 0.000 0.810 115 A HN 1.460 nan 8.150 nan 0.000 0.448 116 D N -2.091 118.073 120.400 -0.393 0.000 2.333 116 D HA 0.201 4.847 4.640 0.010 0.000 0.208 116 D C 1.254 177.468 176.300 -0.145 0.000 0.984 116 D CA 0.985 54.866 54.000 -0.198 0.000 0.873 116 D CB -0.869 39.847 40.800 -0.140 0.000 0.935 116 D HN 0.887 nan 8.370 nan 0.000 0.521 117 G N 0.148 108.843 108.800 -0.174 0.000 2.176 117 G HA2 -0.281 3.685 3.960 0.010 0.000 0.252 117 G HA3 -0.281 3.685 3.960 0.010 0.000 0.252 117 G C -0.164 174.710 174.900 -0.043 0.000 1.024 117 G CA 0.355 45.400 45.100 -0.091 0.000 0.755 117 G HN 0.523 nan 8.290 nan 0.000 0.507 118 Q N -0.832 118.940 119.800 -0.046 0.000 2.416 118 Q HA 0.399 4.745 4.340 0.010 0.000 0.281 118 Q C -0.349 175.657 176.000 0.011 0.000 1.067 118 Q CA -0.963 54.836 55.803 -0.007 0.000 0.809 118 Q CB 1.774 30.502 28.738 -0.018 0.000 1.418 118 Q HN 0.442 nan 8.270 nan 0.000 0.411 119 E N 0.631 120.853 120.200 0.037 0.000 2.481 119 E HA 0.216 4.572 4.350 0.010 0.000 0.263 119 E C 0.383 176.997 176.600 0.024 0.000 0.992 119 E CA 1.150 57.577 56.400 0.043 0.000 0.938 119 E CB 0.289 30.006 29.700 0.029 0.000 0.933 119 E HN 0.807 nan 8.360 nan 0.000 0.453 120 G N 1.196 110.019 108.800 0.038 0.000 2.782 120 G HA2 0.154 4.120 3.960 0.010 0.000 0.228 120 G HA3 0.154 4.120 3.960 0.010 0.000 0.228 120 G C 0.142 175.053 174.900 0.018 0.000 1.372 120 G CA -0.452 44.668 45.100 0.033 0.000 0.862 120 G HN 1.179 nan 8.290 nan 0.000 0.547 121 G N -1.390 107.421 108.800 0.019 0.000 2.406 121 G HA2 0.538 4.504 3.960 0.010 0.000 0.680 121 G HA3 0.538 4.504 3.960 0.010 0.000 0.680 121 G C -0.724 174.194 174.900 0.030 0.000 1.338 121 G CA 0.798 45.901 45.100 0.005 0.000 0.941 121 G HN 1.524 nan 8.290 nan 0.000 0.633 122 E N -0.622 119.591 120.200 0.022 0.000 2.359 122 E HA 0.660 5.016 4.350 0.010 0.000 0.266 122 E C 1.091 177.718 176.600 0.045 0.000 0.920 122 E CA 0.441 56.865 56.400 0.040 0.000 0.788 122 E CB 1.796 31.509 29.700 0.022 0.000 1.279 122 E HN 2.351 nan 8.360 nan 0.000 0.438 123 G N 1.167 110.012 108.800 0.074 0.000 2.611 123 G HA2 -0.423 3.543 3.960 0.010 0.000 0.301 123 G HA3 -0.423 3.543 3.960 0.010 0.000 0.301 123 G C 0.967 175.927 174.900 0.099 0.000 1.233 123 G CA 0.816 45.968 45.100 0.087 0.000 0.993 123 G HN 0.933 nan 8.290 nan 0.000 0.553 124 A N -0.489 122.371 122.820 0.066 0.000 1.972 124 A HA 0.324 4.650 4.320 0.010 0.000 0.219 124 A C 2.874 180.353 177.584 -0.175 0.000 1.169 124 A CA 3.199 55.264 52.037 0.047 0.000 0.635 124 A CB -0.825 18.229 19.000 0.090 0.000 0.810 124 A HN 2.250 nan 8.150 nan 0.000 0.446 125 A N -0.500 122.226 122.820 -0.157 0.000 2.167 125 A HA 0.520 4.846 4.320 0.010 0.000 0.214 125 A C 1.386 178.873 177.584 -0.161 0.000 1.151 125 A CA 0.715 52.612 52.037 -0.232 0.000 0.735 125 A CB -0.897 18.020 19.000 -0.139 0.000 0.802 125 A HN 1.037 nan 8.150 nan 0.000 0.467 126 A N 0.912 123.706 122.820 -0.044 0.000 2.531 126 A HA 0.356 4.682 4.320 0.010 0.000 0.236 126 A C -0.667 176.913 177.584 -0.006 0.000 1.062 126 A CA -0.190 51.891 52.037 0.073 0.000 0.760 126 A CB -0.001 19.186 19.000 0.311 0.000 0.995 126 A HN 0.363 nan 8.150 nan 0.000 0.501 127 D N 1.236 121.675 120.400 0.066 0.000 2.348 127 D HA 0.431 5.076 4.640 0.010 0.000 0.253 127 D C -0.182 176.085 176.300 -0.055 0.000 1.161 127 D CA 0.647 54.677 54.000 0.049 0.000 0.876 127 D CB 0.744 41.642 40.800 0.162 0.000 1.160 127 D HN 0.377 nan 8.370 nan 0.000 0.459 128 I N 1.488 121.938 120.570 -0.200 0.000 2.389 128 I HA 0.560 4.736 4.170 0.010 0.000 0.288 128 I C 0.807 176.720 176.117 -0.339 0.000 0.999 128 I CA -0.596 60.450 61.300 -0.424 0.000 1.129 128 I CB 1.954 39.616 38.000 -0.564 0.000 1.288 128 I HN 0.277 nan 8.210 nan 0.000 0.444 129 G N 3.338 111.696 108.800 -0.737 0.000 2.733 129 G HA2 0.189 4.155 3.960 0.010 0.000 0.288 129 G HA3 0.189 4.155 3.960 0.010 0.000 0.288 129 G C 0.398 174.928 174.900 -0.616 0.000 1.373 129 G CA -0.598 43.976 45.100 -0.876 0.000 0.895 129 G HN 0.606 nan 8.290 nan 0.000 0.479 130 N N -1.085 117.487 118.700 -0.213 0.000 2.453 130 N HA -0.091 4.655 4.740 0.010 0.000 0.183 130 N C 1.657 177.182 175.510 0.026 0.000 1.041 130 N CA 1.644 54.671 53.050 -0.039 0.000 0.900 130 N CB -0.351 38.181 38.487 0.076 0.000 0.961 130 N HN 0.787 nan 8.380 nan 0.000 0.443 131 W N 1.654 122.984 121.300 0.051 0.000 2.770 131 W HA 0.251 4.917 4.660 0.009 0.000 0.256 131 W C 0.244 176.795 176.519 0.054 0.000 1.291 131 W CA 0.376 57.740 57.345 0.032 0.000 1.396 131 W CB -0.479 28.980 29.460 -0.001 0.000 1.114 131 W HN 0.096 nan 8.180 nan 0.000 0.637 132 N N -0.085 118.392 118.700 -0.373 0.000 2.387 132 N HA 0.067 4.813 4.740 0.010 0.000 0.259 132 N C 0.724 176.239 175.510 0.008 0.000 1.369 132 N CA -0.244 52.729 53.050 -0.129 0.000 0.867 132 N CB -1.133 37.293 38.487 -0.101 0.000 1.341 132 N HN 0.185 nan 8.380 nan 0.000 0.495 133 M N -0.128 119.459 119.600 -0.021 0.000 2.202 133 M HA -0.127 4.358 4.480 0.010 0.000 0.262 133 M C 1.044 177.427 176.300 0.137 0.000 1.063 133 M CA 1.792 57.132 55.300 0.066 0.000 1.097 133 M CB -0.091 32.508 32.600 -0.000 0.000 1.382 133 M HN 0.149 nan 8.290 nan 0.000 0.413 134 Q N 0.111 119.953 119.800 0.071 0.000 2.436 134 Q HA -0.107 4.239 4.340 0.010 0.000 0.209 134 Q C 1.134 177.140 176.000 0.011 0.000 0.965 134 Q CA 0.869 56.700 55.803 0.046 0.000 0.910 134 Q CB -0.131 28.623 28.738 0.027 0.000 0.980 134 Q HN 0.409 nan 8.270 nan 0.000 0.491 135 D N -1.025 119.361 120.400 -0.023 0.000 2.269 135 D HA -0.070 4.576 4.640 0.010 0.000 0.208 135 D C 0.702 176.772 176.300 -0.383 0.000 0.963 135 D CA 0.920 54.781 54.000 -0.232 0.000 0.864 135 D CB 0.102 40.675 40.800 -0.378 0.000 0.936 135 D HN 0.272 nan 8.370 nan 0.000 0.505 136 F N -0.184 119.757 119.950 -0.016 0.000 2.399 136 F HA 0.166 4.699 4.527 0.010 0.000 0.282 136 F C 1.484 177.284 175.800 -0.000 0.000 1.027 136 F CA -0.472 57.526 58.000 -0.002 0.000 1.333 136 F CB -0.413 38.588 39.000 0.001 0.000 1.132 136 F HN -0.252 nan 8.300 nan 0.000 0.590 137 Q N 0.000 119.919 119.800 0.198 0.000 2.315 137 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 137 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 137 Q CB 0.000 28.782 28.738 0.074 0.000 1.108 137 Q HN 0.000 nan 8.270 nan 0.000 0.481