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 2gf4_1_A DATA FIRST_RESID 2 DATA SEQUENCE HKDELLELHE QXVNIKDQFL GFDHVDETAF AAYEELDVEP SHVHKSKSEH DATA SEQUENCE KHAVFLLGNA LAAAXSEDEF SSAGRISKRX EELADDAS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.334 175.328 0.010 0.000 0.993 2 H CA 0.000 56.055 56.048 0.012 0.000 1.023 2 H CB 0.000 29.766 29.762 0.007 0.000 1.292 3 K N 0.266 120.760 120.400 0.157 0.000 2.057 3 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 3 K C 0.575 177.193 176.600 0.029 0.000 1.050 3 K CA 1.841 58.170 56.287 0.071 0.000 0.935 3 K CB 0.092 32.626 32.500 0.057 0.000 0.715 3 K HN 0.312 nan 8.250 nan 0.000 0.439 4 D N 0.876 121.299 120.400 0.038 0.000 2.178 4 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 4 D C 1.573 177.884 176.300 0.019 0.000 0.980 4 D CA 1.161 55.164 54.000 0.005 0.000 0.842 4 D CB 0.026 40.825 40.800 -0.001 0.000 0.948 4 D HN 0.397 nan 8.370 nan 0.000 0.472 5 E N -0.238 120.000 120.200 0.064 0.000 2.072 5 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 5 E C 1.975 178.595 176.600 0.033 0.000 0.982 5 E CA 0.212 56.644 56.400 0.052 0.000 0.803 5 E CB -0.024 29.719 29.700 0.071 0.000 0.755 5 E HN 0.115 nan 8.360 nan 0.000 0.453 6 L N 1.033 122.275 121.223 0.033 0.000 2.093 6 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 6 L C 1.963 178.842 176.870 0.016 0.000 1.085 6 L CA 1.432 56.294 54.840 0.037 0.000 0.755 6 L CB -0.215 41.875 42.059 0.051 0.000 0.904 6 L HN 0.115 nan 8.230 nan 0.000 0.435 7 L N -0.846 120.336 121.223 -0.067 0.000 2.046 7 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 7 L C 2.482 179.332 176.870 -0.034 0.000 1.077 7 L CA 1.500 56.261 54.840 -0.131 0.000 0.747 7 L CB -0.585 41.360 42.059 -0.190 0.000 0.896 7 L HN 0.328 nan 8.230 nan 0.000 0.432 8 E N -0.138 120.051 120.200 -0.018 0.000 2.110 8 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 8 E C 2.076 178.687 176.600 0.020 0.000 0.988 8 E CA 0.951 57.347 56.400 -0.006 0.000 0.804 8 E CB -0.077 29.621 29.700 -0.002 0.000 0.745 8 E HN 0.248 nan 8.360 nan 0.000 0.458 9 L N 0.466 121.715 121.223 0.043 0.000 2.027 9 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 9 L C 2.241 179.174 176.870 0.105 0.000 1.074 9 L CA 1.996 56.869 54.840 0.056 0.000 0.745 9 L CB -0.576 41.516 42.059 0.055 0.000 0.898 9 L HN 0.186 nan 8.230 nan 0.000 0.433 10 H N -1.107 117.970 119.070 0.012 0.000 2.319 10 H HA -0.236 4.319 4.556 -0.001 0.000 0.299 10 H C 2.170 177.490 175.328 -0.013 0.000 1.092 10 H CA 1.607 57.675 56.048 0.033 0.000 1.302 10 H CB 0.297 30.131 29.762 0.120 0.000 1.373 10 H HN 0.501 nan 8.280 nan 0.000 0.497 11 E N 0.128 120.335 120.200 0.012 0.000 2.058 11 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 11 E C 0.876 177.449 176.600 -0.045 0.000 0.997 11 E CA 0.890 57.246 56.400 -0.074 0.000 0.801 11 E CB 0.218 29.876 29.700 -0.069 0.000 0.746 11 E HN 0.409 nan 8.360 nan 0.000 0.450 15 N N 0.982 119.610 118.700 -0.119 0.000 2.166 15 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 15 N C 1.674 177.118 175.510 -0.109 0.000 1.019 15 N CA 1.686 54.677 53.050 -0.097 0.000 0.856 15 N CB 0.087 38.537 38.487 -0.061 0.000 0.993 15 N HN 0.374 nan 8.380 nan 0.000 0.426 16 I N 1.796 122.301 120.570 -0.108 0.000 2.142 16 I HA -0.265 3.905 4.170 -0.001 0.000 0.240 16 I C 2.440 178.470 176.117 -0.144 0.000 1.078 16 I CA 1.351 62.599 61.300 -0.087 0.000 1.343 16 I CB -0.939 37.023 38.000 -0.063 0.000 1.046 16 I HN 0.179 nan 8.210 nan 0.000 0.405 17 K N 1.076 121.290 120.400 -0.310 0.000 2.044 17 K HA -0.242 4.078 4.320 -0.001 0.000 0.210 17 K C 1.708 178.143 176.600 -0.275 0.000 1.049 17 K CA 2.112 58.072 56.287 -0.545 0.000 0.927 17 K CB -0.046 31.896 32.500 -0.929 0.000 0.713 17 K HN 0.219 nan 8.250 nan 0.000 0.443 18 D N 0.238 120.506 120.400 -0.220 0.000 2.117 18 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 18 D C 1.940 178.141 176.300 -0.165 0.000 0.982 18 D CA 0.974 54.884 54.000 -0.150 0.000 0.828 18 D CB -0.177 40.550 40.800 -0.121 0.000 0.967 18 D HN 0.427 nan 8.370 nan 0.000 0.464 19 Q N -0.370 119.319 119.800 -0.186 0.000 2.030 19 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 19 Q C 2.215 177.794 176.000 -0.701 0.000 0.986 19 Q CA 1.310 56.934 55.803 -0.300 0.000 0.843 19 Q CB -0.324 28.311 28.738 -0.172 0.000 0.904 19 Q HN 0.276 nan 8.270 nan 0.000 0.420 20 F N 0.845 120.401 119.950 -0.656 0.000 2.095 20 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 20 F C 1.753 177.303 175.800 -0.418 0.000 1.104 20 F CA 1.455 59.061 58.000 -0.656 0.000 1.232 20 F CB -0.151 38.806 39.000 -0.072 0.000 0.987 20 F HN 0.083 nan 8.300 nan 0.000 0.475 21 L N -0.113 121.081 121.223 -0.049 0.000 2.353 21 L HA -0.101 4.239 4.340 -0.001 0.000 0.220 21 L C 2.478 179.255 176.870 -0.156 0.000 1.133 21 L CA 0.934 55.748 54.840 -0.043 0.000 0.798 21 L CB -1.190 40.910 42.059 0.068 0.000 0.922 21 L HN 0.364 nan 8.230 nan 0.000 0.445 22 G N -0.935 107.710 108.800 -0.258 0.000 2.813 22 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.209 22 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.209 22 G C 0.465 175.345 174.900 -0.034 0.000 1.150 22 G CA -0.285 44.727 45.100 -0.147 0.000 0.785 22 G HN 0.006 nan 8.290 nan 0.000 0.535 23 F N 0.591 120.456 119.950 -0.141 0.000 2.390 23 F HA 0.366 4.893 4.527 -0.001 0.000 0.307 23 F C 0.565 176.301 175.800 -0.107 0.000 1.227 23 F CA -2.229 55.686 58.000 -0.141 0.000 1.179 23 F CB 0.231 39.096 39.000 -0.224 0.000 1.280 23 F HN -0.136 nan 8.300 nan 0.000 0.548 24 D N -0.559 119.942 120.400 0.168 0.000 2.390 24 D HA 0.130 4.770 4.640 -0.001 0.000 0.249 24 D C -0.436 175.977 176.300 0.189 0.000 1.144 24 D CA 0.379 54.470 54.000 0.151 0.000 0.880 24 D CB -0.053 40.808 40.800 0.101 0.000 1.182 24 D HN 0.466 nan 8.370 nan 0.000 0.451 25 H N 0.146 119.206 119.070 -0.017 0.000 2.506 25 H HA -0.158 4.398 4.556 -0.001 0.000 0.323 25 H C -0.311 174.995 175.328 -0.035 0.000 1.076 25 H CA 0.721 56.758 56.048 -0.019 0.000 1.108 25 H CB -1.497 28.258 29.762 -0.012 0.000 1.569 25 H HN 0.168 nan 8.280 nan 0.000 0.399 26 V N -2.878 117.022 119.914 -0.023 0.000 2.975 26 V HA 0.478 4.597 4.120 -0.001 0.000 0.318 26 V C 0.757 176.852 176.094 0.001 0.000 1.077 26 V CA -1.057 61.183 62.300 -0.100 0.000 1.000 26 V CB 2.314 33.843 31.823 -0.490 0.000 1.066 26 V HN 0.261 nan 8.190 nan 0.000 0.452 27 D N 2.150 122.622 120.400 0.121 0.000 2.352 27 D HA 0.116 4.755 4.640 -0.001 0.000 0.245 27 D C 1.205 177.629 176.300 0.206 0.000 1.224 27 D CA -0.072 54.017 54.000 0.149 0.000 0.879 27 D CB 1.066 41.959 40.800 0.155 0.000 1.057 27 D HN 0.800 nan 8.370 nan 0.000 0.491 28 E N 1.989 122.266 120.200 0.129 0.000 2.478 28 E HA -0.130 4.220 4.350 -0.001 0.000 0.198 28 E C 0.830 177.528 176.600 0.162 0.000 1.046 28 E CA 0.652 57.144 56.400 0.154 0.000 0.870 28 E CB -0.572 29.177 29.700 0.082 0.000 0.818 28 E HN 0.443 nan 8.360 nan 0.000 0.527 29 T N -3.146 111.480 114.554 0.119 0.000 3.122 29 T HA 0.537 4.887 4.350 -0.001 0.000 0.250 29 T C 1.701 176.433 174.700 0.053 0.000 1.067 29 T CA 0.253 62.409 62.100 0.093 0.000 0.966 29 T CB 0.466 69.368 68.868 0.056 0.000 1.002 29 T HN 0.171 nan 8.240 nan 0.000 0.542 30 A N 1.271 124.098 122.820 0.012 0.000 2.024 30 A HA 0.137 4.456 4.320 -0.001 0.000 0.220 30 A C 1.179 178.479 177.584 -0.473 0.000 1.164 30 A CA 0.822 52.686 52.037 -0.288 0.000 0.643 30 A CB -0.879 17.812 19.000 -0.514 0.000 0.806 30 A HN 0.622 nan 8.150 nan 0.000 0.451 31 F N -0.873 119.088 119.950 0.019 0.000 2.819 31 F HA 0.439 4.966 4.527 -0.001 0.000 0.294 31 F C 1.880 177.735 175.800 0.093 0.000 1.166 31 F CA 0.065 58.085 58.000 0.034 0.000 1.374 31 F CB -0.057 38.952 39.000 0.015 0.000 0.956 31 F HN 0.203 nan 8.300 nan 0.000 0.509 32 A N 0.284 123.196 122.820 0.154 0.000 2.019 32 A HA -0.018 4.302 4.320 -0.001 0.000 0.219 32 A C 2.410 180.062 177.584 0.113 0.000 1.164 32 A CA 1.660 53.774 52.037 0.128 0.000 0.644 32 A CB -0.595 18.451 19.000 0.077 0.000 0.805 32 A HN 0.390 nan 8.150 nan 0.000 0.449 33 A N -1.363 121.525 122.820 0.113 0.000 1.929 33 A HA -0.029 4.291 4.320 -0.001 0.000 0.216 33 A C 2.076 179.733 177.584 0.120 0.000 1.176 33 A CA 1.434 53.532 52.037 0.100 0.000 0.628 33 A CB -0.754 18.308 19.000 0.104 0.000 0.816 33 A HN 0.736 nan 8.150 nan 0.000 0.444 34 Y N 1.166 121.507 120.300 0.069 0.000 2.181 34 Y HA -0.198 4.351 4.550 -0.000 0.000 0.288 34 Y C 2.166 178.078 175.900 0.021 0.000 1.146 34 Y CA 2.139 60.264 58.100 0.042 0.000 1.164 34 Y CB -0.059 38.464 38.460 0.105 0.000 0.982 34 Y HN 0.350 nan 8.280 nan 0.000 0.515 35 E N 0.528 120.749 120.200 0.035 0.000 2.150 35 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 35 E C 1.917 178.448 176.600 -0.114 0.000 0.985 35 E CA 1.429 57.775 56.400 -0.090 0.000 0.814 35 E CB -0.239 29.497 29.700 0.060 0.000 0.752 35 E HN 0.728 nan 8.360 nan 0.000 0.466 36 E N 0.663 120.826 120.200 -0.062 0.000 2.153 36 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 36 E C 2.096 178.632 176.600 -0.106 0.000 0.988 36 E CA 0.437 56.803 56.400 -0.056 0.000 0.811 36 E CB -0.115 29.573 29.700 -0.019 0.000 0.746 36 E HN 0.058 nan 8.360 nan 0.000 0.466 37 L N 1.452 122.563 121.223 -0.186 0.000 2.131 37 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 37 L C 0.289 177.040 176.870 -0.199 0.000 1.092 37 L CA 1.578 56.278 54.840 -0.233 0.000 0.759 37 L CB -0.174 41.653 42.059 -0.388 0.000 0.903 37 L HN 0.071 nan 8.230 nan 0.000 0.435 38 D N -0.674 119.585 120.400 -0.235 0.000 2.689 38 D HA -0.184 4.456 4.640 -0.001 0.000 0.237 38 D C -0.890 175.377 176.300 -0.055 0.000 1.148 38 D CA 0.815 54.734 54.000 -0.134 0.000 0.656 38 D CB -1.062 39.716 40.800 -0.036 0.000 1.050 38 D HN 0.103 nan 8.370 nan 0.000 0.426 39 V N 1.357 121.151 119.914 -0.200 0.000 2.407 39 V HA 0.476 4.595 4.120 -0.001 0.000 0.291 39 V C 0.442 176.454 176.094 -0.137 0.000 1.018 39 V CA -0.541 61.705 62.300 -0.090 0.000 0.842 39 V CB 1.864 33.588 31.823 -0.165 0.000 0.996 39 V HN 0.149 nan 8.190 nan 0.000 0.426 40 E N 5.367 125.273 120.200 -0.489 0.000 2.320 40 E HA 0.413 4.763 4.350 -0.001 0.000 0.264 40 E C -2.061 174.284 176.600 -0.425 0.000 0.923 40 E CA -1.894 54.215 56.400 -0.485 0.000 0.796 40 E CB 2.145 31.422 29.700 -0.706 0.000 1.262 40 E HN 0.262 nan 8.360 nan 0.000 0.428 41 P HA -0.219 nan 4.420 nan 0.000 0.217 41 P C 1.245 178.447 177.300 -0.164 0.000 1.148 41 P CA 1.495 64.331 63.100 -0.439 0.000 0.828 41 P CB 0.109 31.544 31.700 -0.441 0.000 0.783 42 S N -2.122 113.488 115.700 -0.151 0.000 2.522 42 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 42 S C 0.947 175.626 174.600 0.132 0.000 0.986 42 S CA 0.254 58.444 58.200 -0.016 0.000 0.929 42 S CB -1.503 61.707 63.200 0.016 0.000 0.769 42 S HN 0.363 nan 8.310 nan 0.000 0.529 43 H N 2.210 121.311 119.070 0.053 0.000 2.966 43 H HA 0.248 4.803 4.556 -0.000 0.000 0.217 43 H C 1.562 176.973 175.328 0.138 0.000 1.906 43 H CA -0.123 55.976 56.048 0.085 0.000 1.351 43 H CB 0.001 29.817 29.762 0.090 0.000 1.722 43 H HN 0.392 nan 8.280 nan 0.000 0.562 44 V N -1.503 118.435 119.914 0.040 0.000 2.867 44 V HA -0.231 3.889 4.120 -0.001 0.000 0.260 44 V C 1.336 177.352 176.094 -0.130 0.000 1.099 44 V CA 1.474 63.704 62.300 -0.116 0.000 1.122 44 V CB -0.327 31.334 31.823 -0.270 0.000 0.708 44 V HN 0.686 nan 8.190 nan 0.000 0.490 45 H N 0.239 119.396 119.070 0.145 0.000 2.539 45 H HA 0.385 4.941 4.556 -0.000 0.000 0.269 45 H C 0.854 176.257 175.328 0.126 0.000 0.980 45 H CA -0.097 56.014 56.048 0.105 0.000 1.152 45 H CB 0.231 30.028 29.762 0.058 0.000 1.407 45 H HN 0.539 nan 8.280 nan 0.000 0.564 46 K N 1.431 121.996 120.400 0.275 0.000 2.138 46 K HA 0.132 4.452 4.320 -0.001 0.000 0.251 46 K C 0.804 177.549 176.600 0.241 0.000 1.015 46 K CA -0.255 56.154 56.287 0.204 0.000 0.917 46 K CB 0.894 33.469 32.500 0.124 0.000 1.021 46 K HN 0.090 nan 8.250 nan 0.000 0.485 47 S N 0.550 116.345 115.700 0.158 0.000 2.576 47 S HA 0.014 4.483 4.470 -0.001 0.000 0.272 47 S C 0.957 175.688 174.600 0.220 0.000 1.352 47 S CA -0.209 58.085 58.200 0.157 0.000 1.021 47 S CB 0.963 64.218 63.200 0.092 0.000 0.887 47 S HN 0.573 nan 8.310 nan 0.000 0.542 48 K N 0.939 121.443 120.400 0.174 0.000 2.103 48 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 48 K C 2.500 179.189 176.600 0.149 0.000 1.048 48 K CA 1.530 57.918 56.287 0.169 0.000 0.930 48 K CB -0.502 32.062 32.500 0.106 0.000 0.716 48 K HN 0.696 nan 8.250 nan 0.000 0.444 49 S N 0.881 116.641 115.700 0.099 0.000 2.382 49 S HA -0.161 4.309 4.470 -0.001 0.000 0.228 49 S C 1.651 176.300 174.600 0.082 0.000 1.027 49 S CA 1.328 59.567 58.200 0.066 0.000 0.991 49 S CB -0.056 63.163 63.200 0.033 0.000 0.823 49 S HN 0.280 nan 8.310 nan 0.000 0.469 50 E N -0.476 119.764 120.200 0.067 0.000 2.106 50 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 50 E C 2.066 178.635 176.600 -0.053 0.000 0.984 50 E CA 1.112 57.517 56.400 0.009 0.000 0.806 50 E CB -0.186 29.473 29.700 -0.068 0.000 0.750 50 E HN 0.629 nan 8.360 nan 0.000 0.458 51 H N 0.698 119.824 119.070 0.092 0.000 2.428 51 H HA 0.026 4.581 4.556 -0.001 0.000 0.296 51 H C 1.943 177.276 175.328 0.009 0.000 1.062 51 H CA 0.930 57.015 56.048 0.062 0.000 1.350 51 H CB 0.240 30.078 29.762 0.127 0.000 1.403 51 H HN 0.067 nan 8.280 nan 0.000 0.533 52 K N -0.156 120.340 120.400 0.160 0.000 2.057 52 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 52 K C 2.153 178.853 176.600 0.167 0.000 1.049 52 K CA 1.007 57.370 56.287 0.127 0.000 0.931 52 K CB -0.101 32.454 32.500 0.091 0.000 0.714 52 K HN 0.230 nan 8.250 nan 0.000 0.440 53 H N 0.986 120.067 119.070 0.017 0.000 2.353 53 H HA -0.029 4.526 4.556 -0.001 0.000 0.300 53 H C 1.739 177.122 175.328 0.093 0.000 1.090 53 H CA 1.794 57.854 56.048 0.020 0.000 1.327 53 H CB -0.248 29.492 29.762 -0.036 0.000 1.383 53 H HN 0.200 nan 8.280 nan 0.000 0.508 54 A N -0.048 122.796 122.820 0.040 0.000 1.933 54 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 54 A C 2.877 180.459 177.584 -0.003 0.000 1.175 54 A CA 1.593 53.618 52.037 -0.019 0.000 0.628 54 A CB -0.856 17.984 19.000 -0.267 0.000 0.814 54 A HN 0.311 nan 8.150 nan 0.000 0.444 55 V N -1.261 118.616 119.914 -0.062 0.000 2.427 55 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 55 V C 2.210 178.357 176.094 0.088 0.000 1.051 55 V CA 1.895 64.182 62.300 -0.022 0.000 1.048 55 V CB -0.901 30.927 31.823 0.008 0.000 0.666 55 V HN 0.647 nan 8.190 nan 0.000 0.456 56 F N 0.563 120.539 119.950 0.043 0.000 2.069 56 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 56 F C 2.074 177.924 175.800 0.083 0.000 1.113 56 F CA 1.874 59.916 58.000 0.071 0.000 1.214 56 F CB -0.230 38.840 39.000 0.117 0.000 0.978 56 F HN 0.031 nan 8.300 nan 0.000 0.474 57 L N -0.183 121.248 121.223 0.347 0.000 2.131 57 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 57 L C 2.426 179.350 176.870 0.089 0.000 1.092 57 L CA 1.039 56.016 54.840 0.227 0.000 0.759 57 L CB -0.670 41.573 42.059 0.307 0.000 0.903 57 L HN 0.290 nan 8.230 nan 0.000 0.435 58 L N -0.928 120.315 121.223 0.034 0.000 2.044 58 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 58 L C 2.697 179.560 176.870 -0.012 0.000 1.075 58 L CA 1.324 56.155 54.840 -0.016 0.000 0.747 58 L CB -1.132 40.805 42.059 -0.203 0.000 0.903 58 L HN 0.282 nan 8.230 nan 0.000 0.435 59 G N -0.342 108.406 108.800 -0.088 0.000 2.433 59 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.216 59 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.216 59 G C 1.400 176.193 174.900 -0.180 0.000 1.186 59 G CA 0.781 45.809 45.100 -0.121 0.000 0.779 59 G HN 0.318 nan 8.290 nan 0.000 0.543 60 N N 0.941 119.465 118.700 -0.293 0.000 2.069 60 N HA -0.153 4.587 4.740 -0.001 0.000 0.191 60 N C 2.551 177.933 175.510 -0.212 0.000 1.031 60 N CA 1.395 54.261 53.050 -0.307 0.000 0.852 60 N CB -0.143 38.086 38.487 -0.429 0.000 1.018 60 N HN 0.279 nan 8.380 nan 0.000 0.423 61 A N 0.960 123.663 122.820 -0.194 0.000 1.930 61 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 61 A C 2.153 179.460 177.584 -0.461 0.000 1.175 61 A CA 0.705 52.542 52.037 -0.333 0.000 0.627 61 A CB -0.555 18.196 19.000 -0.416 0.000 0.815 61 A HN 0.303 nan 8.150 nan 0.000 0.443 62 L N -0.274 120.774 121.223 -0.292 0.000 2.046 62 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 62 L C 2.702 179.443 176.870 -0.215 0.000 1.077 62 L CA 2.072 56.737 54.840 -0.292 0.000 0.747 62 L CB -0.645 41.353 42.059 -0.102 0.000 0.896 62 L HN 0.337 nan 8.230 nan 0.000 0.432 63 A N -0.678 122.050 122.820 -0.154 0.000 1.902 63 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 63 A C 2.433 179.963 177.584 -0.091 0.000 1.181 63 A CA 1.642 53.618 52.037 -0.102 0.000 0.623 63 A CB -1.102 17.842 19.000 -0.094 0.000 0.818 63 A HN 0.537 nan 8.150 nan 0.000 0.443 64 A N -0.039 122.708 122.820 -0.123 0.000 1.933 64 A HA 0.350 4.669 4.320 -0.001 0.000 0.218 64 A C 1.742 179.283 177.584 -0.071 0.000 1.175 64 A CA 1.360 53.347 52.037 -0.082 0.000 0.628 64 A CB -1.061 17.874 19.000 -0.108 0.000 0.814 64 A HN 1.055 nan 8.150 nan 0.000 0.444 68 E N 2.088 122.383 120.200 0.158 0.000 2.077 68 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 68 E C 1.500 178.187 176.600 0.144 0.000 0.989 68 E CA 1.344 57.848 56.400 0.173 0.000 0.800 68 E CB -0.462 29.302 29.700 0.106 0.000 0.746 68 E HN 0.652 nan 8.360 nan 0.000 0.452 69 D N 0.734 121.199 120.400 0.108 0.000 2.144 69 D HA -0.192 4.448 4.640 -0.001 0.000 0.199 69 D C 1.885 178.216 176.300 0.052 0.000 0.984 69 D CA 1.192 55.245 54.000 0.088 0.000 0.834 69 D CB 0.261 41.119 40.800 0.097 0.000 0.955 69 D HN 0.093 nan 8.370 nan 0.000 0.465 70 E N -0.426 119.777 120.200 0.006 0.000 2.028 70 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 70 E C 2.202 178.772 176.600 -0.049 0.000 0.984 70 E CA 0.938 57.294 56.400 -0.074 0.000 0.800 70 E CB -0.714 28.868 29.700 -0.196 0.000 0.758 70 E HN 0.306 nan 8.360 nan 0.000 0.448 71 F N 0.448 120.403 119.950 0.010 0.000 2.192 71 F HA -0.203 4.324 4.527 -0.001 0.000 0.301 71 F C 2.481 178.287 175.800 0.010 0.000 1.079 71 F CA 1.286 59.291 58.000 0.007 0.000 1.303 71 F CB -0.154 38.849 39.000 0.005 0.000 1.024 71 F HN 0.154 nan 8.300 nan 0.000 0.494 72 S N -1.196 114.606 115.700 0.170 0.000 2.575 72 S HA 0.007 4.476 4.470 -0.001 0.000 0.215 72 S C 1.455 176.095 174.600 0.066 0.000 0.966 72 S CA 0.564 58.828 58.200 0.107 0.000 0.911 72 S CB -0.249 63.006 63.200 0.092 0.000 0.780 72 S HN 0.332 nan 8.310 nan 0.000 0.514 73 S N 0.985 116.714 115.700 0.048 0.000 3.142 73 S HA 0.514 4.983 4.470 -0.001 0.000 0.223 73 S C 2.095 176.704 174.600 0.016 0.000 0.939 73 S CA 0.317 58.531 58.200 0.023 0.000 0.826 73 S CB -0.919 62.285 63.200 0.007 0.000 0.823 73 S HN 0.537 nan 8.310 nan 0.000 0.612 74 A N 1.823 124.642 122.820 -0.001 0.000 1.969 74 A HA 0.320 4.640 4.320 -0.001 0.000 0.218 74 A C 2.217 179.811 177.584 0.016 0.000 1.169 74 A CA 1.489 53.521 52.037 -0.008 0.000 0.635 74 A CB -1.644 17.333 19.000 -0.038 0.000 0.810 74 A HN 0.693 nan 8.150 nan 0.000 0.445 75 G N -0.570 108.259 108.800 0.048 0.000 2.432 75 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 75 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 75 G C 1.722 176.672 174.900 0.083 0.000 1.135 75 G CA 1.031 46.199 45.100 0.113 0.000 0.767 75 G HN 0.541 nan 8.290 nan 0.000 0.550 76 R N -0.389 120.148 120.500 0.061 0.000 2.066 76 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 76 R C 2.539 178.857 176.300 0.030 0.000 1.131 76 R CA 0.916 57.042 56.100 0.043 0.000 0.955 76 R CB -0.227 30.094 30.300 0.035 0.000 0.851 76 R HN 0.242 nan 8.270 nan 0.000 0.432 77 I N 0.349 120.933 120.570 0.022 0.000 2.163 77 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 77 I C 2.276 178.404 176.117 0.018 0.000 1.085 77 I CA 1.417 62.726 61.300 0.014 0.000 1.347 77 I CB -1.305 36.699 38.000 0.007 0.000 1.044 77 I HN 0.176 nan 8.210 nan 0.000 0.408 78 S N 0.203 115.918 115.700 0.025 0.000 2.359 78 S HA -0.239 4.230 4.470 -0.001 0.000 0.224 78 S C 2.090 176.708 174.600 0.030 0.000 1.035 78 S CA 1.683 59.900 58.200 0.028 0.000 1.018 78 S CB -0.144 63.080 63.200 0.041 0.000 0.876 78 S HN 0.400 nan 8.310 nan 0.000 0.448 79 K N 0.813 121.235 120.400 0.037 0.000 2.057 79 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 79 K C 1.212 177.824 176.600 0.021 0.000 1.049 79 K CA 0.781 57.086 56.287 0.030 0.000 0.931 79 K CB -0.045 32.474 32.500 0.032 0.000 0.714 79 K HN 0.202 nan 8.250 nan 0.000 0.440 83 E N 0.903 121.109 120.200 0.010 0.000 2.077 83 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 83 E C 2.004 178.608 176.600 0.006 0.000 0.989 83 E CA 1.526 57.931 56.400 0.008 0.000 0.800 83 E CB 0.056 29.761 29.700 0.008 0.000 0.746 83 E HN 0.216 nan 8.360 nan 0.000 0.452 84 L N 0.763 121.990 121.223 0.006 0.000 2.046 84 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 84 L C 2.141 179.014 176.870 0.004 0.000 1.077 84 L CA 1.979 56.821 54.840 0.005 0.000 0.747 84 L CB -0.613 41.449 42.059 0.004 0.000 0.896 84 L HN 0.049 nan 8.230 nan 0.000 0.432 85 A N -0.797 122.026 122.820 0.005 0.000 1.877 85 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 85 A C 2.004 179.591 177.584 0.004 0.000 1.186 85 A CA 1.811 53.851 52.037 0.004 0.000 0.620 85 A CB -0.909 18.095 19.000 0.005 0.000 0.822 85 A HN 0.510 nan 8.150 nan 0.000 0.443 86 D N 0.296 120.699 120.400 0.005 0.000 2.133 86 D HA -0.168 4.471 4.640 -0.001 0.000 0.192 86 D C 1.426 177.728 176.300 0.003 0.000 1.001 86 D CA 1.721 55.723 54.000 0.004 0.000 0.844 86 D CB -0.465 40.338 40.800 0.004 0.000 0.944 86 D HN 0.392 nan 8.370 nan 0.000 0.447 87 D N 0.002 120.404 120.400 0.003 0.000 2.144 87 D HA -0.064 4.575 4.640 -0.001 0.000 0.199 87 D C 0.919 177.221 176.300 0.003 0.000 0.984 87 D CA 1.029 55.030 54.000 0.003 0.000 0.834 87 D CB -0.272 40.530 40.800 0.003 0.000 0.955 87 D HN 0.132 nan 8.370 nan 0.000 0.465 88 A N 0.362 123.183 122.820 0.003 0.000 3.033 88 A HA 0.415 4.735 4.320 -0.001 0.000 0.250 88 A C 0.400 177.985 177.584 0.002 0.000 1.633 88 A CA -0.064 51.975 52.037 0.002 0.000 1.290 88 A CB -0.607 18.394 19.000 0.002 0.000 1.048 88 A HN 0.154 nan 8.150 nan 0.000 0.648 89 S N 0.000 115.701 115.700 0.002 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 89 S CA 0.000 58.201 58.200 0.002 0.000 1.107 89 S CB 0.000 63.201 63.200 0.002 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517