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 1q4r_1_A DATA FIRST_RESID 10 DATA SEQUENCE PVKHVLLASF KDGVSPEKIE ELIKGYANLV NLIEPXKAFH WGKDVSIENL DATA SEQUENCE HQGYTHIFES TFESKEAVAE YIAHPAHVEF ATIFLGSLDK VLVIDYKPTS DATA SEQUENCE VSL 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.271 177.300 -0.048 0.000 1.155 10 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 10 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 11 V N 2.427 122.335 119.914 -0.010 0.000 2.409 11 V HA 0.414 4.519 4.120 -0.024 0.000 0.291 11 V C 0.227 176.326 176.094 0.009 0.000 1.020 11 V CA -0.538 61.743 62.300 -0.032 0.000 0.848 11 V CB 2.001 33.831 31.823 0.012 0.000 0.990 11 V HN 0.430 nan 8.190 nan 0.000 0.430 12 K N 2.764 123.058 120.400 -0.176 0.000 2.211 12 K HA 0.450 4.756 4.320 -0.024 0.000 0.275 12 K C -0.882 175.788 176.600 0.117 0.000 1.024 12 K CA -0.745 55.482 56.287 -0.100 0.000 0.887 12 K CB 1.098 33.352 32.500 -0.410 0.000 1.084 12 K HN 0.744 nan 8.250 nan 0.000 0.463 13 H N 2.349 121.511 119.070 0.152 0.000 2.581 13 H HA 0.293 4.834 4.556 -0.025 0.000 0.308 13 H C -1.337 174.108 175.328 0.195 0.000 1.040 13 H CA -0.581 55.575 56.048 0.179 0.000 1.231 13 H CB 0.581 30.491 29.762 0.246 0.000 1.396 13 H HN 0.170 nan 8.280 nan 0.000 0.467 14 V N 7.597 127.499 119.914 -0.020 0.000 2.384 14 V HA 0.262 4.367 4.120 -0.024 0.000 0.287 14 V C -0.346 175.712 176.094 -0.060 0.000 1.020 14 V CA -0.795 61.505 62.300 -0.000 0.000 0.850 14 V CB 1.380 33.263 31.823 0.099 0.000 0.987 14 V HN 0.706 nan 8.190 nan 0.000 0.436 15 L N 6.428 127.678 121.223 0.045 0.000 2.356 15 L HA 0.654 4.979 4.340 -0.024 0.000 0.277 15 L C -1.097 175.942 176.870 0.283 0.000 0.996 15 L CA -0.356 54.585 54.840 0.169 0.000 0.822 15 L CB 1.356 43.588 42.059 0.287 0.000 1.256 15 L HN 0.513 nan 8.230 nan 0.000 0.413 16 L N 4.967 126.289 121.223 0.164 0.000 2.325 16 L HA 0.897 5.223 4.340 -0.024 0.000 0.278 16 L C -0.227 176.862 176.870 0.364 0.000 1.023 16 L CA -0.579 54.351 54.840 0.149 0.000 0.811 16 L CB 1.750 43.654 42.059 -0.260 0.000 1.249 16 L HN 0.749 nan 8.230 nan 0.000 0.431 17 A N 1.648 124.761 122.820 0.488 0.000 2.556 17 A HA 0.738 5.044 4.320 -0.024 0.000 0.294 17 A C -1.092 176.634 177.584 0.236 0.000 1.091 17 A CA -0.485 51.766 52.037 0.356 0.000 0.704 17 A CB 2.180 21.306 19.000 0.209 0.000 1.300 17 A HN 0.502 nan 8.150 nan 0.000 0.406 18 S N 0.320 116.011 115.700 -0.016 0.000 2.561 18 S HA 0.701 5.157 4.470 -0.024 0.000 0.303 18 S C -1.243 173.239 174.600 -0.197 0.000 1.110 18 S CA -0.393 57.772 58.200 -0.059 0.000 1.034 18 S CB 0.025 63.151 63.200 -0.124 0.000 1.010 18 S HN 0.427 nan 8.310 nan 0.000 0.482 19 F N 4.692 124.661 119.950 0.032 0.000 2.443 19 F HA 0.324 4.832 4.527 -0.030 0.000 0.353 19 F C 1.152 176.926 175.800 -0.042 0.000 1.101 19 F CA -0.421 57.547 58.000 -0.053 0.000 1.226 19 F CB 0.846 39.794 39.000 -0.087 0.000 1.140 19 F HN 0.501 nan 8.300 nan 0.000 0.557 20 K N 1.533 121.996 120.400 0.104 0.000 2.219 20 K HA 0.154 4.460 4.320 -0.024 0.000 0.258 20 K C -0.762 175.869 176.600 0.051 0.000 1.008 20 K CA -0.882 55.431 56.287 0.043 0.000 0.928 20 K CB 0.398 32.900 32.500 0.004 0.000 0.983 20 K HN 0.376 nan 8.250 nan 0.000 0.484 21 D N 0.806 121.224 120.400 0.029 0.000 2.648 21 D HA 0.040 4.666 4.640 -0.024 0.000 0.229 21 D C 1.227 177.534 176.300 0.010 0.000 1.119 21 D CA 2.081 56.093 54.000 0.020 0.000 0.850 21 D CB 0.290 41.096 40.800 0.011 0.000 1.169 21 D HN 0.869 nan 8.370 nan 0.000 0.489 22 G N 1.007 109.811 108.800 0.006 0.000 2.176 22 G HA2 -0.256 3.689 3.960 -0.024 0.000 0.253 22 G HA3 -0.256 3.689 3.960 -0.024 0.000 0.253 22 G C 0.307 175.194 174.900 -0.021 0.000 0.979 22 G CA 0.086 45.182 45.100 -0.007 0.000 0.641 22 G HN 0.538 nan 8.290 nan 0.000 0.530 23 V N 2.768 122.671 119.914 -0.020 0.000 2.455 23 V HA 0.521 4.627 4.120 -0.024 0.000 0.273 23 V C 1.243 177.280 176.094 -0.095 0.000 1.045 23 V CA 0.163 62.426 62.300 -0.062 0.000 0.976 23 V CB 1.131 32.925 31.823 -0.048 0.000 0.993 23 V HN 0.887 nan 8.190 nan 0.000 0.475 24 S N 6.342 121.980 115.700 -0.104 0.000 2.614 24 S HA 0.313 4.769 4.470 -0.024 0.000 0.265 24 S C -1.661 172.854 174.600 -0.142 0.000 1.303 24 S CA -1.058 57.087 58.200 -0.092 0.000 1.000 24 S CB 0.978 64.137 63.200 -0.068 0.000 0.935 24 S HN 0.526 nan 8.310 nan 0.000 0.551 25 P HA -0.039 nan 4.420 nan 0.000 0.218 25 P C 0.914 178.148 177.300 -0.109 0.000 1.149 25 P CA 1.124 64.163 63.100 -0.101 0.000 0.817 25 P CB -0.024 31.657 31.700 -0.031 0.000 0.785 26 E N -0.165 119.987 120.200 -0.081 0.000 2.072 26 E HA -0.185 4.151 4.350 -0.024 0.000 0.191 26 E C 1.975 178.515 176.600 -0.100 0.000 0.985 26 E CA 1.172 57.531 56.400 -0.069 0.000 0.801 26 E CB -0.549 29.125 29.700 -0.043 0.000 0.750 26 E HN 0.105 nan 8.360 nan 0.000 0.452 27 K N 0.799 121.120 120.400 -0.131 0.000 2.097 27 K HA -0.026 4.280 4.320 -0.024 0.000 0.205 27 K C 1.749 178.205 176.600 -0.240 0.000 1.050 27 K CA 0.932 57.130 56.287 -0.148 0.000 0.938 27 K CB -0.248 32.166 32.500 -0.144 0.000 0.718 27 K HN 0.093 nan 8.250 nan 0.000 0.442 28 I N 0.918 121.254 120.570 -0.390 0.000 2.163 28 I HA -0.267 3.889 4.170 -0.024 0.000 0.243 28 I C 1.988 177.906 176.117 -0.330 0.000 1.085 28 I CA 1.300 62.221 61.300 -0.631 0.000 1.347 28 I CB -0.265 37.206 38.000 -0.883 0.000 1.044 28 I HN 0.217 nan 8.210 nan 0.000 0.408 29 E N 0.439 120.515 120.200 -0.207 0.000 2.150 29 E HA -0.253 4.082 4.350 -0.024 0.000 0.193 29 E C 1.931 178.497 176.600 -0.058 0.000 0.985 29 E CA 0.963 57.292 56.400 -0.119 0.000 0.814 29 E CB -0.285 29.391 29.700 -0.041 0.000 0.752 29 E HN 0.539 nan 8.360 nan 0.000 0.466 30 E N 0.613 120.784 120.200 -0.049 0.000 2.077 30 E HA -0.158 4.178 4.350 -0.024 0.000 0.193 30 E C 2.216 178.852 176.600 0.061 0.000 0.989 30 E CA 0.730 57.129 56.400 -0.002 0.000 0.800 30 E CB -0.011 29.682 29.700 -0.012 0.000 0.746 30 E HN 0.166 nan 8.360 nan 0.000 0.452 31 L N 0.511 121.774 121.223 0.067 0.000 2.056 31 L HA -0.166 4.160 4.340 -0.024 0.000 0.207 31 L C 2.498 179.641 176.870 0.456 0.000 1.078 31 L CA 0.857 55.862 54.840 0.274 0.000 0.749 31 L CB -0.301 41.807 42.059 0.081 0.000 0.901 31 L HN 0.236 nan 8.230 nan 0.000 0.433 32 I N -0.271 120.456 120.570 0.261 0.000 2.226 32 I HA -0.302 3.854 4.170 -0.024 0.000 0.245 32 I C 2.465 178.614 176.117 0.053 0.000 1.100 32 I CA 1.410 62.824 61.300 0.189 0.000 1.374 32 I CB -0.331 37.573 38.000 -0.161 0.000 1.057 32 I HN 0.223 nan 8.210 nan 0.000 0.413 33 K N 0.813 121.224 120.400 0.017 0.000 2.097 33 K HA -0.089 4.217 4.320 -0.024 0.000 0.205 33 K C 2.211 178.736 176.600 -0.126 0.000 1.050 33 K CA 1.366 57.633 56.287 -0.035 0.000 0.938 33 K CB -0.425 32.070 32.500 -0.008 0.000 0.718 33 K HN 0.434 nan 8.250 nan 0.000 0.442 34 G N 0.387 109.137 108.800 -0.083 0.000 2.418 34 G HA2 -0.274 3.672 3.960 -0.024 0.000 0.217 34 G HA3 -0.274 3.672 3.960 -0.024 0.000 0.217 34 G C 1.340 175.786 174.900 -0.756 0.000 1.158 34 G CA 0.540 45.436 45.100 -0.341 0.000 0.771 34 G HN 0.350 nan 8.290 nan 0.000 0.545 35 Y N 1.446 121.388 120.300 -0.597 0.000 2.114 35 Y HA -0.101 4.438 4.550 -0.018 0.000 0.284 35 Y C 3.110 178.407 175.900 -1.006 0.000 1.143 35 Y CA 0.933 58.646 58.100 -0.644 0.000 1.135 35 Y CB -0.018 38.190 38.460 -0.420 0.000 0.980 35 Y HN 0.301 nan 8.280 nan 0.000 0.499 36 A N 0.568 122.696 122.820 -1.152 0.000 1.978 36 A HA -0.313 3.993 4.320 -0.024 0.000 0.220 36 A C 1.773 179.008 177.584 -0.583 0.000 1.170 36 A CA 2.006 53.293 52.037 -1.250 0.000 0.636 36 A CB -1.030 17.611 19.000 -0.598 0.000 0.810 36 A HN 0.638 nan 8.150 nan 0.000 0.448 37 N N 0.043 118.485 118.700 -0.430 0.000 2.519 37 N HA -0.046 4.680 4.740 -0.024 0.000 0.186 37 N C 1.285 176.635 175.510 -0.268 0.000 1.062 37 N CA 0.838 53.712 53.050 -0.294 0.000 0.910 37 N CB -0.492 37.833 38.487 -0.271 0.000 0.958 37 N HN 0.544 nan 8.380 nan 0.000 0.445 38 L N -0.842 120.201 121.223 -0.300 0.000 2.362 38 L HA -0.065 4.261 4.340 -0.024 0.000 0.219 38 L C 1.906 178.688 176.870 -0.145 0.000 1.134 38 L CA 0.228 54.969 54.840 -0.163 0.000 0.807 38 L CB -0.318 41.747 42.059 0.010 0.000 0.927 38 L HN 0.060 nan 8.230 nan 0.000 0.447 39 V N 0.450 120.243 119.914 -0.201 0.000 2.282 39 V HA -0.319 3.787 4.120 -0.024 0.000 0.249 39 V C 2.254 178.271 176.094 -0.129 0.000 1.057 39 V CA 2.057 64.252 62.300 -0.174 0.000 1.032 39 V CB -0.609 31.111 31.823 -0.171 0.000 0.645 39 V HN 0.569 nan 8.190 nan 0.000 0.447 40 N N 0.182 118.808 118.700 -0.123 0.000 2.135 40 N HA -0.042 4.683 4.740 -0.024 0.000 0.186 40 N C 1.823 177.290 175.510 -0.071 0.000 1.027 40 N CA 1.320 54.318 53.050 -0.087 0.000 0.849 40 N CB -0.298 38.139 38.487 -0.083 0.000 1.002 40 N HN 0.402 nan 8.380 nan 0.000 0.425 41 L N 0.571 121.741 121.223 -0.088 0.000 2.217 41 L HA 0.114 4.440 4.340 -0.024 0.000 0.211 41 L C 0.586 177.387 176.870 -0.114 0.000 1.107 41 L CA 0.699 55.495 54.840 -0.073 0.000 0.783 41 L CB -0.068 41.941 42.059 -0.084 0.000 0.919 41 L HN 0.005 nan 8.230 nan 0.000 0.442 42 I N -0.488 119.994 120.570 -0.147 0.000 2.411 42 I HA 0.096 4.252 4.170 -0.024 0.000 0.284 42 I C 0.875 176.973 176.117 -0.032 0.000 1.012 42 I CA -0.347 60.845 61.300 -0.180 0.000 1.119 42 I CB 2.073 39.958 38.000 -0.192 0.000 1.261 42 I HN -0.127 nan 8.210 nan 0.000 0.448 43 E N 7.207 127.431 120.200 0.039 0.000 2.065 43 E HA -0.096 4.240 4.350 -0.024 0.000 0.201 43 E C -1.442 175.178 176.600 0.033 0.000 1.016 43 E CA 1.782 58.208 56.400 0.043 0.000 0.818 43 E CB -0.787 28.959 29.700 0.076 0.000 0.749 43 E HN 0.434 nan 8.360 nan 0.000 0.453 47 A N 0.642 123.310 122.820 -0.254 0.000 2.610 47 A HA 0.799 5.105 4.320 -0.024 0.000 0.291 47 A C -2.049 175.426 177.584 -0.181 0.000 1.086 47 A CA -0.583 51.333 52.037 -0.202 0.000 0.677 47 A CB 1.363 20.271 19.000 -0.154 0.000 1.278 47 A HN 0.073 nan 8.150 nan 0.000 0.414 48 F N 0.512 120.183 119.950 -0.465 0.000 2.605 48 F HA 0.716 5.229 4.527 -0.023 0.000 0.320 48 F C -0.833 174.673 175.800 -0.491 0.000 1.159 48 F CA 0.049 57.824 58.000 -0.375 0.000 0.999 48 F CB 1.700 40.533 39.000 -0.277 0.000 1.258 48 F HN 0.797 nan 8.300 nan 0.000 0.464 49 H N 4.265 123.068 119.070 -0.446 0.000 2.928 49 H HA 0.613 5.156 4.556 -0.023 0.000 0.371 49 H C -1.348 173.761 175.328 -0.365 0.000 1.186 49 H CA -0.678 55.218 56.048 -0.253 0.000 1.134 49 H CB 2.111 31.765 29.762 -0.180 0.000 1.824 49 H HN 0.688 nan 8.280 nan 0.000 0.554 50 W N 0.586 121.787 121.300 -0.165 0.000 3.042 50 W HA 0.778 5.428 4.660 -0.017 0.000 0.342 50 W C -1.478 174.967 176.519 -0.124 0.000 1.240 50 W CA -1.225 55.992 57.345 -0.214 0.000 1.166 50 W CB 1.312 30.761 29.460 -0.018 0.000 1.469 50 W HN 0.925 nan 8.180 nan 0.000 0.579 51 G N 1.360 110.084 108.800 -0.127 0.000 2.703 51 G HA2 0.400 4.346 3.960 -0.024 0.000 0.294 51 G HA3 0.400 4.346 3.960 -0.024 0.000 0.294 51 G C -2.263 172.614 174.900 -0.038 0.000 1.451 51 G CA -1.112 43.779 45.100 -0.350 0.000 0.869 51 G HN 0.527 nan 8.290 nan 0.000 0.516 52 K N 0.576 120.908 120.400 -0.114 0.000 2.205 52 K HA 0.323 4.629 4.320 -0.024 0.000 0.279 52 K C -0.512 175.977 176.600 -0.184 0.000 1.027 52 K CA -0.593 55.562 56.287 -0.222 0.000 0.932 52 K CB 1.087 33.506 32.500 -0.136 0.000 1.032 52 K HN 0.511 nan 8.250 nan 0.000 0.466 53 D N 2.706 122.997 120.400 -0.182 0.000 2.450 53 D HA -0.014 4.612 4.640 -0.024 0.000 0.247 53 D C 0.211 176.450 176.300 -0.102 0.000 1.162 53 D CA -0.082 53.851 54.000 -0.113 0.000 0.879 53 D CB 0.879 41.623 40.800 -0.093 0.000 1.163 53 D HN 0.239 nan 8.370 nan 0.000 0.472 54 V N 1.396 121.266 119.914 -0.074 0.000 2.988 54 V HA 0.284 4.390 4.120 -0.024 0.000 0.356 54 V C 0.459 176.537 176.094 -0.026 0.000 1.380 54 V CA -0.056 62.211 62.300 -0.054 0.000 1.184 54 V CB -0.799 30.989 31.823 -0.058 0.000 1.204 54 V HN 0.501 nan 8.190 nan 0.000 0.530 55 S N 0.302 115.999 115.700 -0.006 0.000 2.580 55 S HA 0.503 4.958 4.470 -0.024 0.000 0.266 55 S C 0.555 175.183 174.600 0.045 0.000 1.354 55 S CA 0.156 58.373 58.200 0.027 0.000 1.008 55 S CB 1.209 64.448 63.200 0.065 0.000 0.898 55 S HN 0.396 nan 8.310 nan 0.000 0.555 56 I N 0.017 120.612 120.570 0.043 0.000 4.240 56 I HA 0.172 4.328 4.170 -0.024 0.000 0.331 56 I C 1.724 177.866 176.117 0.043 0.000 1.381 56 I CA 0.093 61.417 61.300 0.040 0.000 1.136 56 I CB 0.099 38.111 38.000 0.019 0.000 1.137 56 I HN 0.695 nan 8.210 nan 0.000 0.411 57 E N 0.915 121.142 120.200 0.046 0.000 2.442 57 E HA -0.046 4.290 4.350 -0.024 0.000 0.195 57 E C 0.197 176.803 176.600 0.009 0.000 1.030 57 E CA -0.016 56.398 56.400 0.022 0.000 0.869 57 E CB 0.160 29.867 29.700 0.013 0.000 0.857 57 E HN 0.289 nan 8.360 nan 0.000 0.505 58 N N 0.133 118.852 118.700 0.033 0.000 2.758 58 N HA -0.194 4.532 4.740 -0.024 0.000 0.248 58 N C -0.416 174.974 175.510 -0.200 0.000 1.076 58 N CA 0.405 53.420 53.050 -0.059 0.000 0.696 58 N CB -1.215 37.255 38.487 -0.028 0.000 0.979 58 N HN 0.195 nan 8.380 nan 0.000 0.550 59 L N -0.225 120.902 121.223 -0.159 0.000 3.069 59 L HA 0.240 4.566 4.340 -0.024 0.000 0.271 59 L C 1.335 178.146 176.870 -0.099 0.000 1.201 59 L CA -0.146 54.616 54.840 -0.130 0.000 1.015 59 L CB -0.069 41.966 42.059 -0.040 0.000 1.371 59 L HN 0.369 nan 8.230 nan 0.000 0.574 60 H N -2.001 117.108 119.070 0.065 0.000 2.559 60 H HA 0.023 4.565 4.556 -0.024 0.000 0.273 60 H C 0.628 176.080 175.328 0.207 0.000 1.000 60 H CA 0.040 56.154 56.048 0.111 0.000 1.195 60 H CB -0.168 29.651 29.762 0.095 0.000 1.368 60 H HN 0.080 nan 8.280 nan 0.000 0.592 61 Q N -0.083 119.727 119.800 0.017 0.000 2.481 61 Q HA -0.216 4.110 4.340 -0.024 0.000 0.272 61 Q C 1.425 177.506 176.000 0.135 0.000 1.157 61 Q CA 1.307 57.182 55.803 0.120 0.000 0.935 61 Q CB -2.247 26.624 28.738 0.222 0.000 1.338 61 Q HN 1.066 nan 8.270 nan 0.000 0.494 62 G N -1.941 107.025 108.800 0.276 0.000 2.199 62 G HA2 -0.369 3.576 3.960 -0.024 0.000 0.254 62 G HA3 -0.369 3.576 3.960 -0.024 0.000 0.254 62 G C -0.112 174.782 174.900 -0.010 0.000 0.982 62 G CA 0.300 45.471 45.100 0.117 0.000 0.632 62 G HN 0.341 nan 8.290 nan 0.000 0.529 63 Y N 1.205 121.624 120.300 0.197 0.000 2.359 63 Y HA 0.425 4.961 4.550 -0.024 0.000 0.330 63 Y C 1.981 177.933 175.900 0.087 0.000 1.143 63 Y CA 0.808 58.989 58.100 0.135 0.000 1.318 63 Y CB 1.375 39.908 38.460 0.122 0.000 1.234 63 Y HN 0.198 nan 8.280 nan 0.000 0.522 64 T N -2.687 112.024 114.554 0.262 0.000 2.955 64 T HA 0.249 4.585 4.350 -0.024 0.000 0.251 64 T C -0.143 174.568 174.700 0.019 0.000 1.002 64 T CA 0.122 62.304 62.100 0.138 0.000 0.970 64 T CB -0.054 68.971 68.868 0.262 0.000 1.091 64 T HN 0.557 nan 8.240 nan 0.000 0.495 65 H N -0.044 119.139 119.070 0.190 0.000 2.821 65 H HA 0.759 5.303 4.556 -0.020 0.000 0.373 65 H C -1.340 173.948 175.328 -0.067 0.000 1.165 65 H CA -0.958 55.147 56.048 0.096 0.000 1.154 65 H CB 2.258 32.159 29.762 0.232 0.000 1.765 65 H HN 0.249 nan 8.280 nan 0.000 0.549 66 I N 2.346 122.805 120.570 -0.184 0.000 2.545 66 I HA 0.467 4.623 4.170 -0.024 0.000 0.292 66 I C -1.579 174.195 176.117 -0.572 0.000 1.040 66 I CA -0.798 60.361 61.300 -0.234 0.000 1.068 66 I CB 0.895 38.830 38.000 -0.109 0.000 1.251 66 I HN 0.416 nan 8.210 nan 0.000 0.424 67 F N 5.938 125.955 119.950 0.111 0.000 2.507 67 F HA 0.473 4.988 4.527 -0.020 0.000 0.328 67 F C -0.163 175.512 175.800 -0.208 0.000 1.136 67 F CA -0.585 57.349 58.000 -0.110 0.000 0.930 67 F CB 1.612 40.610 39.000 -0.004 0.000 1.166 67 F HN 0.369 nan 8.300 nan 0.000 0.436 68 E N 2.532 122.607 120.200 -0.210 0.000 2.199 68 E HA 0.570 4.906 4.350 -0.024 0.000 0.265 68 E C -1.335 175.163 176.600 -0.170 0.000 0.882 68 E CA -0.536 55.803 56.400 -0.102 0.000 0.759 68 E CB 1.577 31.264 29.700 -0.021 0.000 1.148 68 E HN 0.655 nan 8.360 nan 0.000 0.412 69 S N 2.508 118.209 115.700 0.000 0.000 2.503 69 S HA 0.553 5.009 4.470 -0.024 0.000 0.301 69 S C -0.335 174.254 174.600 -0.018 0.000 1.087 69 S CA -0.747 57.444 58.200 -0.015 0.000 1.042 69 S CB 1.891 65.141 63.200 0.083 0.000 1.043 69 S HN 0.347 nan 8.310 nan 0.000 0.489 70 T N 2.835 117.236 114.554 -0.254 0.000 2.824 70 T HA 0.675 5.011 4.350 -0.024 0.000 0.280 70 T C -1.100 173.316 174.700 -0.473 0.000 0.995 70 T CA -0.158 61.827 62.100 -0.193 0.000 1.009 70 T CB 0.073 68.863 68.868 -0.130 0.000 0.955 70 T HN 0.542 nan 8.240 nan 0.000 0.452 71 F N 0.228 120.136 119.950 -0.070 0.000 2.620 71 F HA 0.411 4.923 4.527 -0.025 0.000 0.320 71 F C 1.409 177.176 175.800 -0.054 0.000 1.069 71 F CA -0.965 56.993 58.000 -0.070 0.000 0.953 71 F CB 1.792 40.741 39.000 -0.085 0.000 1.322 71 F HN 0.539 nan 8.300 nan 0.000 0.479 72 E N 0.024 120.318 120.200 0.157 0.000 2.400 72 E HA 0.098 4.434 4.350 -0.024 0.000 0.195 72 E C -0.153 176.485 176.600 0.064 0.000 1.012 72 E CA 0.448 56.892 56.400 0.073 0.000 0.875 72 E CB 0.538 30.267 29.700 0.049 0.000 0.859 72 E HN 0.512 nan 8.360 nan 0.000 0.498 73 S N -1.211 114.537 115.700 0.081 0.000 2.587 73 S HA 0.282 4.738 4.470 -0.024 0.000 0.269 73 S C 0.139 174.738 174.600 -0.001 0.000 1.154 73 S CA -0.925 57.295 58.200 0.033 0.000 0.824 73 S CB 2.021 65.236 63.200 0.025 0.000 1.118 73 S HN -0.085 nan 8.310 nan 0.000 0.462 74 K N 0.334 120.721 120.400 -0.021 0.000 2.063 74 K HA -0.136 4.170 4.320 -0.024 0.000 0.208 74 K C 1.369 177.928 176.600 -0.068 0.000 1.048 74 K CA 2.131 58.386 56.287 -0.053 0.000 0.928 74 K CB -0.296 32.187 32.500 -0.028 0.000 0.713 74 K HN 0.647 nan 8.250 nan 0.000 0.442 75 E N 0.078 120.259 120.200 -0.033 0.000 2.153 75 E HA -0.158 4.178 4.350 -0.024 0.000 0.194 75 E C 1.703 178.290 176.600 -0.022 0.000 0.988 75 E CA 1.261 57.647 56.400 -0.023 0.000 0.811 75 E CB -0.265 29.434 29.700 -0.002 0.000 0.746 75 E HN 0.384 nan 8.360 nan 0.000 0.466 76 A N 0.487 123.304 122.820 -0.003 0.000 1.930 76 A HA -0.118 4.188 4.320 -0.024 0.000 0.217 76 A C 2.436 179.971 177.584 -0.082 0.000 1.175 76 A CA 1.214 53.284 52.037 0.055 0.000 0.627 76 A CB -0.571 18.530 19.000 0.169 0.000 0.815 76 A HN 0.160 nan 8.150 nan 0.000 0.443 77 V N -0.131 119.560 119.914 -0.372 0.000 2.343 77 V HA -0.235 3.871 4.120 -0.024 0.000 0.247 77 V C 3.043 178.944 176.094 -0.321 0.000 1.051 77 V CA 1.878 63.723 62.300 -0.758 0.000 1.036 77 V CB -1.200 30.185 31.823 -0.730 0.000 0.654 77 V HN 0.601 nan 8.190 nan 0.000 0.451 78 A N -0.213 122.497 122.820 -0.184 0.000 1.902 78 A HA -0.246 4.060 4.320 -0.024 0.000 0.217 78 A C 2.155 179.702 177.584 -0.061 0.000 1.181 78 A CA 1.909 53.881 52.037 -0.109 0.000 0.623 78 A CB -0.466 18.495 19.000 -0.066 0.000 0.818 78 A HN 0.626 nan 8.150 nan 0.000 0.443 79 E N -1.507 118.686 120.200 -0.011 0.000 2.077 79 E HA -0.226 4.110 4.350 -0.024 0.000 0.193 79 E C 1.847 178.513 176.600 0.109 0.000 0.989 79 E CA 1.508 57.942 56.400 0.056 0.000 0.800 79 E CB -0.396 29.359 29.700 0.091 0.000 0.746 79 E HN 0.810 nan 8.360 nan 0.000 0.452 80 Y N 1.555 121.840 120.300 -0.025 0.000 2.114 80 Y HA -0.265 4.272 4.550 -0.022 0.000 0.282 80 Y C 1.938 177.749 175.900 -0.148 0.000 1.165 80 Y CA 1.419 59.504 58.100 -0.026 0.000 1.148 80 Y CB -0.144 38.300 38.460 -0.026 0.000 0.972 80 Y HN -0.026 nan 8.280 nan 0.000 0.504 81 I N 0.748 121.031 120.570 -0.479 0.000 2.361 81 I HA -0.226 3.930 4.170 -0.024 0.000 0.251 81 I C 2.495 178.539 176.117 -0.123 0.000 1.133 81 I CA 1.539 62.470 61.300 -0.615 0.000 1.413 81 I CB -1.923 35.899 38.000 -0.296 0.000 1.073 81 I HN 0.448 nan 8.210 nan 0.000 0.424 82 A N -0.937 121.855 122.820 -0.047 0.000 2.208 82 A HA -0.095 4.211 4.320 -0.024 0.000 0.209 82 A C 1.199 178.824 177.584 0.068 0.000 1.161 82 A CA 0.149 52.199 52.037 0.023 0.000 0.782 82 A CB -0.725 18.278 19.000 0.005 0.000 0.816 82 A HN 0.392 nan 8.150 nan 0.000 0.477 83 H N 1.236 120.303 119.070 -0.005 0.000 2.803 83 H HA 0.141 4.682 4.556 -0.026 0.000 0.330 83 H C -1.690 173.663 175.328 0.042 0.000 1.057 83 H CA -1.629 54.437 56.048 0.031 0.000 1.458 83 H CB 1.367 31.166 29.762 0.062 0.000 1.470 83 H HN 0.090 nan 8.280 nan 0.000 0.560 84 P HA -0.113 nan 4.420 nan 0.000 0.220 84 P C 1.050 178.463 177.300 0.189 0.000 1.148 84 P CA 1.455 64.605 63.100 0.083 0.000 0.803 84 P CB 0.128 31.815 31.700 -0.022 0.000 0.782 85 A N 0.107 123.187 122.820 0.433 0.000 1.898 85 A HA -0.221 4.084 4.320 -0.024 0.000 0.216 85 A C 2.457 180.146 177.584 0.174 0.000 1.181 85 A CA 1.450 53.638 52.037 0.251 0.000 0.620 85 A CB -1.971 17.142 19.000 0.188 0.000 0.819 85 A HN 0.248 nan 8.150 nan 0.000 0.442 86 H N 0.114 119.227 119.070 0.071 0.000 2.290 86 H HA -0.131 4.414 4.556 -0.017 0.000 0.298 86 H C 1.957 177.277 175.328 -0.012 0.000 1.087 86 H CA 2.315 58.339 56.048 -0.041 0.000 1.291 86 H CB -0.186 29.335 29.762 -0.401 0.000 1.369 86 H HN 0.211 nan 8.280 nan 0.000 0.492 87 V N 1.413 121.175 119.914 -0.253 0.000 2.392 87 V HA -0.243 3.863 4.120 -0.024 0.000 0.249 87 V C 2.631 178.611 176.094 -0.191 0.000 1.059 87 V CA 2.243 64.367 62.300 -0.292 0.000 1.051 87 V CB -0.666 31.101 31.823 -0.093 0.000 0.658 87 V HN 0.503 nan 8.190 nan 0.000 0.455 88 E N -0.193 119.967 120.200 -0.067 0.000 2.015 88 E HA -0.261 4.075 4.350 -0.024 0.000 0.191 88 E C 2.129 178.721 176.600 -0.013 0.000 0.991 88 E CA 1.607 57.996 56.400 -0.018 0.000 0.802 88 E CB -0.256 29.472 29.700 0.047 0.000 0.759 88 E HN 0.506 nan 8.360 nan 0.000 0.447 89 F N 1.079 120.965 119.950 -0.107 0.000 2.234 89 F HA -0.004 4.514 4.527 -0.015 0.000 0.299 89 F C 1.953 177.682 175.800 -0.118 0.000 1.087 89 F CA 1.263 59.211 58.000 -0.086 0.000 1.340 89 F CB -0.365 38.598 39.000 -0.062 0.000 1.031 89 F HN 0.120 nan 8.300 nan 0.000 0.500 90 A N -0.653 121.966 122.820 -0.335 0.000 1.969 90 A HA -0.141 4.165 4.320 -0.024 0.000 0.218 90 A C 2.199 179.599 177.584 -0.307 0.000 1.169 90 A CA 2.054 53.857 52.037 -0.390 0.000 0.635 90 A CB -1.352 17.370 19.000 -0.462 0.000 0.810 90 A HN 0.397 nan 8.150 nan 0.000 0.445 91 T N 0.554 114.957 114.554 -0.251 0.000 2.720 91 T HA -0.138 4.197 4.350 -0.024 0.000 0.268 91 T C 1.779 176.355 174.700 -0.207 0.000 1.037 91 T CA 1.617 63.608 62.100 -0.181 0.000 1.144 91 T CB -0.442 68.349 68.868 -0.130 0.000 0.864 91 T HN 0.457 nan 8.240 nan 0.000 0.444 92 I N -0.049 120.354 120.570 -0.280 0.000 2.142 92 I HA -0.147 4.009 4.170 -0.024 0.000 0.240 92 I C 2.128 178.044 176.117 -0.335 0.000 1.078 92 I CA 1.530 62.658 61.300 -0.287 0.000 1.343 92 I CB -0.396 37.423 38.000 -0.300 0.000 1.046 92 I HN 0.141 nan 8.210 nan 0.000 0.405 93 F N 1.306 120.840 119.950 -0.693 0.000 2.113 93 F HA -0.164 4.349 4.527 -0.023 0.000 0.297 93 F C 2.258 177.876 175.800 -0.304 0.000 1.103 93 F CA 1.596 59.263 58.000 -0.554 0.000 1.248 93 F CB -0.132 38.385 39.000 -0.804 0.000 0.999 93 F HN -0.128 nan 8.300 nan 0.000 0.475 94 L N -0.478 120.683 121.223 -0.104 0.000 2.275 94 L HA -0.098 4.228 4.340 -0.024 0.000 0.215 94 L C 2.625 179.424 176.870 -0.119 0.000 1.119 94 L CA 0.943 55.736 54.840 -0.079 0.000 0.790 94 L CB -1.294 40.734 42.059 -0.053 0.000 0.919 94 L HN 0.310 nan 8.230 nan 0.000 0.443 95 G N -1.193 107.521 108.800 -0.144 0.000 2.443 95 G HA2 -0.180 3.766 3.960 -0.024 0.000 0.219 95 G HA3 -0.180 3.766 3.960 -0.024 0.000 0.219 95 G C 1.556 176.387 174.900 -0.115 0.000 1.131 95 G CA 0.669 45.699 45.100 -0.116 0.000 0.775 95 G HN 0.337 nan 8.290 nan 0.000 0.547 96 S N -0.040 115.562 115.700 -0.163 0.000 2.575 96 S HA 0.351 4.807 4.470 -0.024 0.000 0.215 96 S C 0.525 175.070 174.600 -0.092 0.000 0.966 96 S CA -0.315 57.820 58.200 -0.108 0.000 0.911 96 S CB 0.037 63.176 63.200 -0.101 0.000 0.780 96 S HN 0.165 nan 8.310 nan 0.000 0.514 97 L N 1.196 122.318 121.223 -0.167 0.000 2.307 97 L HA 0.402 4.728 4.340 -0.024 0.000 0.282 97 L C 0.757 177.571 176.870 -0.094 0.000 1.051 97 L CA -0.599 54.131 54.840 -0.184 0.000 0.804 97 L CB 1.012 42.961 42.059 -0.183 0.000 1.197 97 L HN -0.043 nan 8.230 nan 0.000 0.431 98 D N 1.200 121.550 120.400 -0.083 0.000 2.106 98 D HA 0.010 4.636 4.640 -0.024 0.000 0.203 98 D C 0.288 176.549 176.300 -0.064 0.000 0.977 98 D CA 1.545 55.508 54.000 -0.062 0.000 0.844 98 D CB 0.421 41.182 40.800 -0.066 0.000 1.002 98 D HN 0.376 nan 8.370 nan 0.000 0.461 99 K N -0.072 120.273 120.400 -0.091 0.000 2.259 99 K HA 0.580 4.886 4.320 -0.024 0.000 0.252 99 K C -1.284 175.378 176.600 0.102 0.000 0.936 99 K CA -0.704 55.538 56.287 -0.075 0.000 0.810 99 K CB 3.441 35.691 32.500 -0.417 0.000 1.143 99 K HN -0.174 nan 8.250 nan 0.000 0.427 100 V N 4.300 124.347 119.914 0.221 0.000 2.841 100 V HA 0.593 4.699 4.120 -0.024 0.000 0.310 100 V C -1.796 174.475 176.094 0.294 0.000 1.090 100 V CA -0.859 61.612 62.300 0.285 0.000 0.930 100 V CB 2.000 33.923 31.823 0.167 0.000 1.014 100 V HN 0.724 nan 8.190 nan 0.000 0.425 101 L N 6.118 127.461 121.223 0.200 0.000 2.470 101 L HA 0.812 5.138 4.340 -0.024 0.000 0.268 101 L C -1.663 175.231 176.870 0.040 0.000 0.964 101 L CA -0.402 54.472 54.840 0.056 0.000 0.839 101 L CB 2.145 44.103 42.059 -0.167 0.000 1.276 101 L HN 0.520 nan 8.230 nan 0.000 0.403 102 V N 6.002 125.952 119.914 0.061 0.000 2.495 102 V HA 0.560 4.666 4.120 -0.024 0.000 0.298 102 V C -0.233 175.900 176.094 0.066 0.000 1.031 102 V CA -0.351 61.988 62.300 0.066 0.000 0.871 102 V CB 1.876 33.781 31.823 0.136 0.000 0.988 102 V HN 0.594 nan 8.190 nan 0.000 0.432 103 I N 3.245 123.854 120.570 0.065 0.000 2.582 103 I HA 0.481 4.637 4.170 -0.024 0.000 0.292 103 I C -1.237 174.996 176.117 0.194 0.000 1.066 103 I CA -0.493 60.869 61.300 0.103 0.000 1.053 103 I CB 2.497 40.526 38.000 0.049 0.000 1.241 103 I HN 0.528 nan 8.210 nan 0.000 0.421 104 D N 5.898 126.429 120.400 0.218 0.000 2.278 104 D HA 0.487 5.112 4.640 -0.024 0.000 0.245 104 D C -1.284 175.180 176.300 0.274 0.000 1.052 104 D CA 0.120 54.265 54.000 0.241 0.000 0.834 104 D CB 1.824 42.713 40.800 0.148 0.000 1.194 104 D HN 0.389 nan 8.370 nan 0.000 0.481 105 Y N -1.917 118.420 120.300 0.062 0.000 2.597 105 Y HA 0.551 5.086 4.550 -0.024 0.000 0.340 105 Y C -1.016 174.910 175.900 0.044 0.000 1.097 105 Y CA -1.283 56.842 58.100 0.041 0.000 1.037 105 Y CB 1.503 39.980 38.460 0.028 0.000 1.305 105 Y HN -0.094 nan 8.280 nan 0.000 0.463 106 K N 3.667 124.088 120.400 0.035 0.000 2.281 106 K HA 0.394 4.700 4.320 -0.024 0.000 0.272 106 K C -2.797 173.818 176.600 0.025 0.000 1.048 106 K CA -1.871 54.384 56.287 -0.054 0.000 0.898 106 K CB 1.130 33.635 32.500 0.009 0.000 1.128 106 K HN 0.397 nan 8.250 nan 0.000 0.460 107 P HA -0.019 nan 4.420 nan 0.000 0.263 107 P C -0.957 176.397 177.300 0.090 0.000 1.195 107 P CA 0.102 63.255 63.100 0.089 0.000 0.762 107 P CB 0.694 32.383 31.700 -0.017 0.000 0.799 108 T N 1.648 116.279 114.554 0.128 0.000 2.863 108 T HA 0.622 4.958 4.350 -0.024 0.000 0.285 108 T C -0.267 174.468 174.700 0.059 0.000 1.009 108 T CA -0.613 61.532 62.100 0.076 0.000 0.989 108 T CB 1.360 70.273 68.868 0.075 0.000 1.004 108 T HN 0.434 nan 8.240 nan 0.000 0.455 109 S N 0.500 116.222 115.700 0.036 0.000 2.661 109 S HA 0.647 5.103 4.470 -0.024 0.000 0.285 109 S C -0.802 173.808 174.600 0.017 0.000 1.138 109 S CA -0.831 57.385 58.200 0.026 0.000 0.855 109 S CB 1.167 64.380 63.200 0.022 0.000 1.136 109 S HN 0.404 nan 8.310 nan 0.000 0.484 110 V N 3.190 123.111 119.914 0.011 0.000 2.326 110 V HA 0.509 4.615 4.120 -0.024 0.000 0.249 110 V C 0.197 176.295 176.094 0.006 0.000 1.114 110 V CA 0.265 62.569 62.300 0.007 0.000 1.028 110 V CB -0.843 30.983 31.823 0.004 0.000 1.170 110 V HN 0.961 nan 8.190 nan 0.000 0.494 111 S N 5.267 120.971 115.700 0.007 0.000 2.588 111 S HA 0.858 5.313 4.470 -0.024 0.000 0.275 111 S C -0.932 173.671 174.600 0.005 0.000 1.130 111 S CA -0.941 57.263 58.200 0.005 0.000 0.855 111 S CB 2.165 65.369 63.200 0.006 0.000 1.116 111 S HN 0.286 nan 8.310 nan 0.000 0.472 112 L N 0.000 121.225 121.223 0.003 0.000 2.949 112 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 112 L CA 0.000 54.842 54.840 0.003 0.000 0.813 112 L CB 0.000 42.060 42.059 0.002 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502