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 3gwh_1_A DATA FIRST_RESID 12 DATA SEQUENCE HSQLMAQLVE VIEDSFQMKV NKESVNYLRL IRHIRFTIER IKKEEPTKEP DATA SEQUENCE EKLMLLLKNE YPLCYNTAWK LIKILQQTLK KPVHEAEAVY LTLHLIPI 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.328 175.328 -0.000 0.000 0.993 12 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 12 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 13 S N 0.259 115.997 115.700 0.064 0.000 2.348 13 S HA -0.170 4.300 4.470 0.000 0.000 0.221 13 S C 2.119 176.751 174.600 0.052 0.000 1.033 13 S CA 1.184 59.414 58.200 0.050 0.000 1.010 13 S CB 0.083 63.297 63.200 0.024 0.000 0.891 13 S HN 0.471 nan 8.310 nan 0.000 0.442 14 Q N 0.426 120.254 119.800 0.047 0.000 2.167 14 Q HA 0.024 4.364 4.340 0.000 0.000 0.202 14 Q C 2.243 178.270 176.000 0.045 0.000 0.970 14 Q CA 0.690 56.517 55.803 0.039 0.000 0.855 14 Q CB -0.593 28.164 28.738 0.031 0.000 0.911 14 Q HN 0.441 nan 8.270 nan 0.000 0.438 15 L N -0.008 121.255 121.223 0.067 0.000 2.056 15 L HA -0.112 4.228 4.340 0.000 0.000 0.207 15 L C 2.011 178.899 176.870 0.030 0.000 1.078 15 L CA 1.550 56.419 54.840 0.047 0.000 0.749 15 L CB -0.473 41.620 42.059 0.058 0.000 0.901 15 L HN 0.080 nan 8.230 nan 0.000 0.433 16 M N -0.325 119.303 119.600 0.047 0.000 2.117 16 M HA -0.098 4.382 4.480 0.000 0.000 0.262 16 M C 2.463 178.788 176.300 0.043 0.000 1.065 16 M CA 1.719 57.042 55.300 0.038 0.000 1.114 16 M CB -1.735 30.896 32.600 0.051 0.000 1.361 16 M HN 0.445 nan 8.290 nan 0.000 0.408 17 A N 0.141 122.988 122.820 0.045 0.000 1.940 17 A HA -0.244 4.076 4.320 0.000 0.000 0.219 17 A C 2.165 179.764 177.584 0.025 0.000 1.176 17 A CA 2.119 54.180 52.037 0.040 0.000 0.631 17 A CB -0.883 18.137 19.000 0.033 0.000 0.814 17 A HN 0.687 nan 8.150 nan 0.000 0.446 18 Q N -0.380 119.430 119.800 0.017 0.000 2.123 18 Q HA -0.049 4.291 4.340 0.000 0.000 0.199 18 Q C 1.940 177.937 176.000 -0.005 0.000 0.966 18 Q CA 1.161 56.967 55.803 0.005 0.000 0.845 18 Q CB -0.255 28.485 28.738 0.005 0.000 0.907 18 Q HN 0.641 nan 8.270 nan 0.000 0.439 19 L N 0.366 121.586 121.223 -0.004 0.000 2.046 19 L HA -0.163 4.177 4.340 0.000 0.000 0.208 19 L C 2.469 179.327 176.870 -0.021 0.000 1.077 19 L CA 0.811 55.641 54.840 -0.017 0.000 0.747 19 L CB -0.399 41.652 42.059 -0.014 0.000 0.896 19 L HN 0.130 nan 8.230 nan 0.000 0.432 20 V N -0.045 119.875 119.914 0.011 0.000 2.343 20 V HA -0.290 3.830 4.120 0.000 0.000 0.247 20 V C 2.470 178.557 176.094 -0.011 0.000 1.051 20 V CA 2.008 64.326 62.300 0.030 0.000 1.036 20 V CB -0.417 31.465 31.823 0.098 0.000 0.654 20 V HN 0.495 nan 8.190 nan 0.000 0.451 21 E N 0.105 120.299 120.200 -0.011 0.000 2.077 21 E HA -0.186 4.164 4.350 0.000 0.000 0.193 21 E C 2.147 178.719 176.600 -0.047 0.000 0.989 21 E CA 1.498 57.885 56.400 -0.021 0.000 0.800 21 E CB -0.076 29.618 29.700 -0.010 0.000 0.746 21 E HN 0.373 nan 8.360 nan 0.000 0.452 22 V N 0.947 120.825 119.914 -0.059 0.000 2.407 22 V HA -0.270 3.850 4.120 0.000 0.000 0.248 22 V C 2.279 178.273 176.094 -0.167 0.000 1.055 22 V CA 1.767 64.017 62.300 -0.083 0.000 1.049 22 V CB -0.378 31.402 31.823 -0.072 0.000 0.662 22 V HN 0.358 nan 8.190 nan 0.000 0.455 23 I N -0.367 120.064 120.570 -0.231 0.000 2.252 23 I HA -0.205 3.965 4.170 0.000 0.000 0.245 23 I C 2.522 178.416 176.117 -0.371 0.000 1.102 23 I CA 1.525 62.537 61.300 -0.480 0.000 1.385 23 I CB -0.380 37.396 38.000 -0.374 0.000 1.064 23 I HN 0.369 nan 8.210 nan 0.000 0.414 24 E N 0.715 120.827 120.200 -0.146 0.000 2.072 24 E HA -0.214 4.136 4.350 0.000 0.000 0.191 24 E C 1.697 178.292 176.600 -0.010 0.000 0.985 24 E CA 1.320 57.695 56.400 -0.042 0.000 0.801 24 E CB -0.121 29.571 29.700 -0.014 0.000 0.750 24 E HN 0.447 nan 8.360 nan 0.000 0.452 25 D N 0.466 120.850 120.400 -0.028 0.000 2.097 25 D HA -0.101 4.540 4.640 0.000 0.000 0.195 25 D C 2.127 178.442 176.300 0.025 0.000 0.989 25 D CA 1.091 55.091 54.000 -0.000 0.000 0.827 25 D CB -0.307 40.488 40.800 -0.009 0.000 0.966 25 D HN -0.046 nan 8.370 nan 0.000 0.456 26 S N -0.032 115.663 115.700 -0.009 0.000 2.368 26 S HA -0.101 4.370 4.470 0.000 0.000 0.225 26 S C 1.502 176.276 174.600 0.290 0.000 1.030 26 S CA 0.663 58.908 58.200 0.075 0.000 0.999 26 S CB -0.187 63.002 63.200 -0.018 0.000 0.844 26 S HN 0.185 nan 8.310 nan 0.000 0.459 27 F N 1.223 121.188 119.950 0.026 0.000 2.776 27 F HA 0.295 4.822 4.527 0.000 0.000 0.300 27 F C 0.947 176.760 175.800 0.022 0.000 1.116 27 F CA -0.318 57.697 58.000 0.026 0.000 1.375 27 F CB -0.982 38.038 39.000 0.033 0.000 1.109 27 F HN 0.056 nan 8.300 nan 0.000 0.585 28 Q N 1.157 121.074 119.800 0.195 0.000 2.437 28 Q HA -0.233 4.107 4.340 0.000 0.000 0.354 28 Q C -0.211 175.854 176.000 0.108 0.000 1.402 28 Q CA 0.949 56.820 55.803 0.113 0.000 1.020 28 Q CB -1.653 27.135 28.738 0.082 0.000 1.220 28 Q HN 0.626 nan 8.270 nan 0.000 0.368 29 M N -2.327 117.344 119.600 0.118 0.000 2.755 29 M HA 0.619 5.099 4.480 0.000 0.000 0.273 29 M C -0.899 175.439 176.300 0.063 0.000 1.278 29 M CA -1.148 54.208 55.300 0.092 0.000 0.819 29 M CB 2.392 35.068 32.600 0.126 0.000 1.694 29 M HN -0.035 nan 8.290 nan 0.000 0.460 30 K N 1.657 122.079 120.400 0.037 0.000 2.182 30 K HA 0.622 4.942 4.320 0.000 0.000 0.262 30 K C -0.703 175.893 176.600 -0.006 0.000 0.957 30 K CA -0.841 55.450 56.287 0.005 0.000 0.842 30 K CB 1.822 34.315 32.500 -0.011 0.000 1.099 30 K HN 0.689 nan 8.250 nan 0.000 0.438 31 V N 1.580 121.469 119.914 -0.041 0.000 2.843 31 V HA 0.168 4.288 4.120 0.000 0.000 0.305 31 V C -0.137 175.855 176.094 -0.171 0.000 1.065 31 V CA -0.610 61.640 62.300 -0.084 0.000 1.116 31 V CB 0.730 32.453 31.823 -0.167 0.000 0.968 31 V HN 0.678 nan 8.190 nan 0.000 0.487 32 N N 3.756 122.376 118.700 -0.134 0.000 2.555 32 N HA 0.205 4.945 4.740 0.000 0.000 0.244 32 N C 0.791 176.149 175.510 -0.253 0.000 1.114 32 N CA -0.015 52.955 53.050 -0.133 0.000 0.963 32 N CB 0.984 39.449 38.487 -0.036 0.000 1.276 32 N HN 0.696 nan 8.380 nan 0.000 0.510 33 K N 1.057 121.215 120.400 -0.403 0.000 2.515 33 K HA -0.102 4.218 4.320 0.000 0.000 0.196 33 K C 0.450 177.004 176.600 -0.076 0.000 1.038 33 K CA 0.900 56.871 56.287 -0.525 0.000 0.967 33 K CB 0.370 32.618 32.500 -0.420 0.000 0.780 33 K HN 0.377 nan 8.250 nan 0.000 0.483 34 E N 0.600 120.774 120.200 -0.043 0.000 2.299 34 E HA -0.058 4.292 4.350 0.000 0.000 0.193 34 E C 0.719 177.351 176.600 0.053 0.000 0.998 34 E CA 0.247 56.657 56.400 0.016 0.000 0.851 34 E CB 0.152 29.849 29.700 -0.005 0.000 0.795 34 E HN 0.175 nan 8.360 nan 0.000 0.492 35 S N -0.387 115.356 115.700 0.072 0.000 2.617 35 S HA 0.155 4.625 4.470 0.000 0.000 0.269 35 S C 1.381 176.037 174.600 0.093 0.000 1.292 35 S CA -0.778 57.465 58.200 0.071 0.000 1.010 35 S CB 1.665 64.907 63.200 0.070 0.000 0.944 35 S HN -0.095 nan 8.310 nan 0.000 0.536 36 V N 2.159 122.100 119.914 0.045 0.000 2.332 36 V HA -0.194 3.926 4.120 0.000 0.000 0.248 36 V C 2.404 178.512 176.094 0.024 0.000 1.055 36 V CA 2.119 64.433 62.300 0.023 0.000 1.038 36 V CB -1.150 30.666 31.823 -0.011 0.000 0.651 36 V HN 0.829 nan 8.190 nan 0.000 0.450 37 N N -0.718 117.999 118.700 0.029 0.000 2.166 37 N HA -0.201 4.539 4.740 0.000 0.000 0.186 37 N C 1.756 177.309 175.510 0.071 0.000 1.019 37 N CA 1.802 54.867 53.050 0.025 0.000 0.856 37 N CB -0.426 38.076 38.487 0.025 0.000 0.993 37 N HN 0.686 nan 8.380 nan 0.000 0.426 38 Y N 1.479 121.785 120.300 0.009 0.000 2.220 38 Y HA 0.030 4.580 4.550 0.000 0.000 0.291 38 Y C 2.205 178.117 175.900 0.020 0.000 1.129 38 Y CA 1.048 59.160 58.100 0.021 0.000 1.161 38 Y CB -0.382 38.090 38.460 0.021 0.000 0.997 38 Y HN -0.075 nan 8.280 nan 0.000 0.522 39 L N -0.083 121.149 121.223 0.016 0.000 2.046 39 L HA -0.241 4.100 4.340 0.000 0.000 0.208 39 L C 2.613 179.419 176.870 -0.107 0.000 1.077 39 L CA 1.594 56.402 54.840 -0.052 0.000 0.747 39 L CB -0.529 41.555 42.059 0.042 0.000 0.896 39 L HN 0.149 nan 8.230 nan 0.000 0.432 40 R N -0.345 120.115 120.500 -0.067 0.000 2.091 40 R HA -0.214 4.126 4.340 0.000 0.000 0.238 40 R C 2.235 178.498 176.300 -0.061 0.000 1.136 40 R CA 1.507 57.571 56.100 -0.059 0.000 0.959 40 R CB -0.598 29.671 30.300 -0.051 0.000 0.856 40 R HN 0.190 nan 8.270 nan 0.000 0.437 41 L N 0.969 122.129 121.223 -0.105 0.000 2.017 41 L HA -0.164 4.176 4.340 0.000 0.000 0.208 41 L C 1.995 178.803 176.870 -0.104 0.000 1.073 41 L CA 1.721 56.513 54.840 -0.079 0.000 0.745 41 L CB -0.301 41.700 42.059 -0.097 0.000 0.894 41 L HN 0.111 nan 8.230 nan 0.000 0.432 42 I N -0.286 120.116 120.570 -0.280 0.000 2.252 42 I HA -0.242 3.929 4.170 0.000 0.000 0.245 42 I C 2.695 178.761 176.117 -0.085 0.000 1.102 42 I CA 1.335 62.499 61.300 -0.227 0.000 1.385 42 I CB -1.192 36.599 38.000 -0.349 0.000 1.064 42 I HN 0.443 nan 8.210 nan 0.000 0.414 43 R N 0.158 120.620 120.500 -0.063 0.000 2.081 43 R HA -0.250 4.090 4.340 0.000 0.000 0.235 43 R C 2.512 178.838 176.300 0.043 0.000 1.131 43 R CA 1.837 57.932 56.100 -0.009 0.000 0.960 43 R CB -0.388 29.897 30.300 -0.025 0.000 0.856 43 R HN 0.384 nan 8.270 nan 0.000 0.436 44 H N 0.295 119.350 119.070 -0.025 0.000 2.353 44 H HA -0.038 4.518 4.556 0.000 0.000 0.300 44 H C 1.893 177.271 175.328 0.082 0.000 1.090 44 H CA 2.191 58.257 56.048 0.030 0.000 1.327 44 H CB -0.151 29.611 29.762 0.001 0.000 1.383 44 H HN 0.207 nan 8.280 nan 0.000 0.508 45 I N 0.057 120.602 120.570 -0.041 0.000 2.226 45 I HA -0.249 3.921 4.170 0.000 0.000 0.245 45 I C 2.601 178.664 176.117 -0.090 0.000 1.100 45 I CA 1.217 62.462 61.300 -0.093 0.000 1.374 45 I CB -0.281 37.700 38.000 -0.031 0.000 1.057 45 I HN 0.277 nan 8.210 nan 0.000 0.413 46 R N 0.014 120.497 120.500 -0.029 0.000 2.081 46 R HA -0.193 4.147 4.340 0.000 0.000 0.235 46 R C 2.365 178.679 176.300 0.024 0.000 1.131 46 R CA 1.734 57.836 56.100 0.005 0.000 0.960 46 R CB -0.509 29.811 30.300 0.034 0.000 0.856 46 R HN 0.300 nan 8.270 nan 0.000 0.436 47 F N 1.402 121.276 119.950 -0.126 0.000 2.186 47 F HA -0.159 4.368 4.527 0.000 0.000 0.299 47 F C 2.149 177.851 175.800 -0.164 0.000 1.090 47 F CA 1.479 59.406 58.000 -0.123 0.000 1.307 47 F CB -0.145 38.791 39.000 -0.107 0.000 1.019 47 F HN -0.121 nan 8.300 nan 0.000 0.489 48 T N 1.474 115.913 114.554 -0.191 0.000 2.746 48 T HA -0.188 4.162 4.350 0.000 0.000 0.267 48 T C 2.075 176.636 174.700 -0.232 0.000 1.039 48 T CA 1.862 63.801 62.100 -0.268 0.000 1.142 48 T CB -0.480 68.196 68.868 -0.320 0.000 0.866 48 T HN 0.272 nan 8.240 nan 0.000 0.444 49 I N 1.021 121.475 120.570 -0.193 0.000 2.194 49 I HA -0.207 3.963 4.170 0.000 0.000 0.246 49 I C 2.707 178.719 176.117 -0.175 0.000 1.093 49 I CA 1.260 62.450 61.300 -0.184 0.000 1.355 49 I CB -0.287 37.597 38.000 -0.194 0.000 1.046 49 I HN 0.188 nan 8.210 nan 0.000 0.413 50 E N 0.546 120.623 120.200 -0.206 0.000 2.072 50 E HA -0.143 4.207 4.350 0.000 0.000 0.190 50 E C 2.291 178.742 176.600 -0.248 0.000 0.982 50 E CA 0.946 57.223 56.400 -0.204 0.000 0.803 50 E CB -0.278 29.282 29.700 -0.234 0.000 0.755 50 E HN 0.478 nan 8.360 nan 0.000 0.453 51 R N 0.365 120.641 120.500 -0.373 0.000 2.091 51 R HA -0.053 4.287 4.340 0.000 0.000 0.238 51 R C 2.550 178.743 176.300 -0.178 0.000 1.136 51 R CA 0.997 56.912 56.100 -0.309 0.000 0.959 51 R CB -0.354 29.724 30.300 -0.370 0.000 0.856 51 R HN 0.188 nan 8.270 nan 0.000 0.437 52 I N 0.858 121.333 120.570 -0.160 0.000 2.179 52 I HA -0.285 3.885 4.170 0.000 0.000 0.242 52 I C 2.134 178.197 176.117 -0.089 0.000 1.088 52 I CA 1.441 62.677 61.300 -0.108 0.000 1.357 52 I CB -0.195 37.743 38.000 -0.104 0.000 1.051 52 I HN 0.100 nan 8.210 nan 0.000 0.409 53 K N 0.437 120.780 120.400 -0.095 0.000 2.152 53 K HA -0.165 4.155 4.320 0.000 0.000 0.206 53 K C 1.828 178.393 176.600 -0.058 0.000 1.048 53 K CA 1.043 57.292 56.287 -0.064 0.000 0.933 53 K CB 0.022 32.492 32.500 -0.050 0.000 0.721 53 K HN 0.029 nan 8.250 nan 0.000 0.447 54 K N 0.914 121.269 120.400 -0.075 0.000 2.404 54 K HA 0.015 4.335 4.320 0.000 0.000 0.194 54 K C -0.432 176.134 176.600 -0.055 0.000 1.023 54 K CA 0.359 56.608 56.287 -0.064 0.000 1.094 54 K CB 0.310 32.762 32.500 -0.080 0.000 0.841 54 K HN 0.187 nan 8.250 nan 0.000 0.523 55 E N 1.032 121.197 120.200 -0.058 0.000 2.360 55 E HA -0.229 4.122 4.350 0.000 0.000 0.238 55 E C -0.847 175.728 176.600 -0.042 0.000 1.186 55 E CA 0.577 56.950 56.400 -0.045 0.000 0.719 55 E CB -1.408 28.273 29.700 -0.031 0.000 1.236 55 E HN 0.400 nan 8.360 nan 0.000 0.386 56 E N 0.720 120.886 120.200 -0.057 0.000 2.277 56 E HA 0.300 4.650 4.350 0.000 0.000 0.274 56 E C -2.074 174.505 176.600 -0.036 0.000 1.022 56 E CA -1.915 54.457 56.400 -0.047 0.000 0.853 56 E CB 0.773 30.433 29.700 -0.066 0.000 1.086 56 E HN -0.011 nan 8.360 nan 0.000 0.397 57 P HA 0.139 nan 4.420 nan 0.000 0.274 57 P C -0.632 176.678 177.300 0.017 0.000 1.237 57 P CA -0.291 62.810 63.100 0.002 0.000 0.793 57 P CB 0.266 31.973 31.700 0.011 0.000 0.977 58 T N -0.278 114.295 114.554 0.031 0.000 2.884 58 T HA 0.502 4.852 4.350 0.000 0.000 0.298 58 T C 0.538 175.277 174.700 0.064 0.000 0.998 58 T CA -0.460 61.677 62.100 0.062 0.000 1.124 58 T CB -0.352 68.558 68.868 0.070 0.000 0.931 58 T HN 0.524 nan 8.240 nan 0.000 0.531 59 K N 2.300 122.749 120.400 0.083 0.000 2.395 59 K HA 0.527 4.847 4.320 0.000 0.000 0.283 59 K C 1.241 177.880 176.600 0.064 0.000 1.068 59 K CA 0.582 56.911 56.287 0.069 0.000 1.039 59 K CB -1.329 31.216 32.500 0.075 0.000 0.924 59 K HN 1.001 nan 8.250 nan 0.000 0.468 60 E N 3.031 123.262 120.200 0.051 0.000 2.110 60 E HA -0.108 4.242 4.350 0.000 0.000 0.193 60 E C 0.096 176.725 176.600 0.047 0.000 0.988 60 E CA 1.907 58.336 56.400 0.049 0.000 0.804 60 E CB -1.067 28.659 29.700 0.042 0.000 0.745 60 E HN 0.774 nan 8.360 nan 0.000 0.458 61 P HA 0.267 nan 4.420 nan 0.000 0.179 61 P C 1.614 178.937 177.300 0.039 0.000 1.002 61 P CA 1.739 64.860 63.100 0.035 0.000 0.892 61 P CB -0.271 31.446 31.700 0.028 0.000 0.743 62 E N 0.702 120.927 120.200 0.041 0.000 2.338 62 E HA -0.062 4.288 4.350 0.000 0.000 0.197 62 E C 2.127 178.752 176.600 0.041 0.000 1.007 62 E CA 2.029 58.458 56.400 0.049 0.000 0.849 62 E CB -1.519 28.207 29.700 0.043 0.000 0.774 62 E HN 0.427 nan 8.360 nan 0.000 0.506 63 K N 0.841 121.262 120.400 0.035 0.000 2.032 63 K HA 0.045 4.365 4.320 0.000 0.000 0.209 63 K C 2.341 178.953 176.600 0.019 0.000 1.048 63 K CA 1.346 57.648 56.287 0.026 0.000 0.927 63 K CB -1.056 31.470 32.500 0.043 0.000 0.712 63 K HN 0.457 nan 8.250 nan 0.000 0.441 64 L N 0.014 121.256 121.223 0.031 0.000 2.081 64 L HA -0.249 4.091 4.340 0.000 0.000 0.212 64 L C 3.016 179.910 176.870 0.040 0.000 1.080 64 L CA 1.538 56.395 54.840 0.029 0.000 0.754 64 L CB -0.559 41.520 42.059 0.032 0.000 0.893 64 L HN 0.433 nan 8.230 nan 0.000 0.433 65 M N -0.597 119.045 119.600 0.070 0.000 2.067 65 M HA -0.215 4.266 4.480 0.000 0.000 0.260 65 M C 2.392 178.686 176.300 -0.009 0.000 1.069 65 M CA 1.794 57.177 55.300 0.139 0.000 1.117 65 M CB -0.873 31.856 32.600 0.215 0.000 1.334 65 M HN 0.276 nan 8.290 nan 0.000 0.407 66 L N -0.113 121.089 121.223 -0.036 0.000 2.042 66 L HA -0.230 4.110 4.340 0.000 0.000 0.210 66 L C 2.588 179.381 176.870 -0.129 0.000 1.076 66 L CA 1.008 55.783 54.840 -0.107 0.000 0.749 66 L CB -0.811 41.208 42.059 -0.067 0.000 0.893 66 L HN 0.305 nan 8.230 nan 0.000 0.432 67 L N -0.052 121.124 121.223 -0.078 0.000 1.989 67 L HA -0.276 4.065 4.340 0.000 0.000 0.211 67 L C 2.584 179.417 176.870 -0.062 0.000 1.071 67 L CA 1.576 56.374 54.840 -0.070 0.000 0.749 67 L CB -0.140 41.890 42.059 -0.048 0.000 0.890 67 L HN 0.199 nan 8.230 nan 0.000 0.431 68 L N -0.308 120.897 121.223 -0.031 0.000 2.083 68 L HA -0.269 4.072 4.340 0.000 0.000 0.209 68 L C 2.693 179.497 176.870 -0.109 0.000 1.083 68 L CA 1.505 56.367 54.840 0.038 0.000 0.752 68 L CB -0.596 41.553 42.059 0.149 0.000 0.899 68 L HN 0.329 nan 8.230 nan 0.000 0.433 69 K N 0.179 120.283 120.400 -0.494 0.000 2.057 69 K HA -0.189 4.131 4.320 0.000 0.000 0.207 69 K C 1.949 178.393 176.600 -0.259 0.000 1.049 69 K CA 1.534 57.391 56.287 -0.716 0.000 0.931 69 K CB 0.060 31.959 32.500 -1.002 0.000 0.714 69 K HN 0.287 nan 8.250 nan 0.000 0.440 70 N N 0.963 119.547 118.700 -0.193 0.000 2.106 70 N HA -0.134 4.606 4.740 0.000 0.000 0.188 70 N C 1.569 177.001 175.510 -0.131 0.000 1.029 70 N CA 1.330 54.301 53.050 -0.132 0.000 0.848 70 N CB -0.125 38.292 38.487 -0.117 0.000 1.007 70 N HN 0.341 nan 8.380 nan 0.000 0.423 71 E N -0.756 119.365 120.200 -0.132 0.000 2.072 71 E HA -0.084 4.266 4.350 0.000 0.000 0.190 71 E C -0.071 176.231 176.600 -0.496 0.000 0.982 71 E CA 0.862 57.099 56.400 -0.270 0.000 0.803 71 E CB 0.074 29.659 29.700 -0.191 0.000 0.755 71 E HN 0.402 nan 8.360 nan 0.000 0.453 72 Y N -0.204 120.096 120.300 -0.001 0.000 2.584 72 Y HA 0.189 4.739 4.550 -0.000 0.000 0.358 72 Y C -1.904 174.041 175.900 0.075 0.000 1.028 72 Y CA -2.054 56.068 58.100 0.035 0.000 1.148 72 Y CB 1.115 39.605 38.460 0.049 0.000 1.126 72 Y HN 0.033 nan 8.280 nan 0.000 0.658 73 P HA -0.241 nan 4.420 nan 0.000 0.216 73 P C 1.758 179.186 177.300 0.213 0.000 1.153 73 P CA 1.204 64.391 63.100 0.146 0.000 0.858 73 P CB 0.660 32.400 31.700 0.066 0.000 0.789 74 L N -0.330 121.001 121.223 0.181 0.000 2.072 74 L HA -0.060 4.281 4.340 0.000 0.000 0.205 74 L C 2.423 179.389 176.870 0.160 0.000 1.079 74 L CA 1.758 56.690 54.840 0.153 0.000 0.752 74 L CB -1.342 40.788 42.059 0.118 0.000 0.906 74 L HN -0.050 nan 8.230 nan 0.000 0.436 75 C N -1.320 118.091 119.300 0.186 0.000 2.446 75 C HA -0.162 4.298 4.460 0.000 0.000 0.277 75 C C 2.563 177.640 174.990 0.145 0.000 1.275 75 C CA 0.726 59.818 59.018 0.124 0.000 1.727 75 C CB -1.178 26.596 27.740 0.058 0.000 2.010 75 C HN 0.687 nan 8.230 nan 0.000 0.486 76 Y N 2.739 123.104 120.300 0.108 0.000 2.097 76 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 76 Y C 2.377 178.398 175.900 0.202 0.000 1.152 76 Y CA 2.024 60.204 58.100 0.134 0.000 1.136 76 Y CB -0.572 37.992 38.460 0.173 0.000 0.975 76 Y HN 0.297 nan 8.280 nan 0.000 0.498 77 N N -0.679 118.184 118.700 0.271 0.000 2.244 77 N HA -0.131 4.609 4.740 0.000 0.000 0.183 77 N C 1.715 177.293 175.510 0.113 0.000 1.016 77 N CA 1.750 54.920 53.050 0.200 0.000 0.866 77 N CB -0.554 38.057 38.487 0.207 0.000 0.980 77 N HN 0.419 nan 8.380 nan 0.000 0.430 78 T N 1.307 115.908 114.554 0.079 0.000 2.684 78 T HA -0.118 4.232 4.350 0.000 0.000 0.267 78 T C 2.026 176.715 174.700 -0.019 0.000 1.036 78 T CA 1.479 63.601 62.100 0.036 0.000 1.148 78 T CB -0.402 68.488 68.868 0.037 0.000 0.863 78 T HN 0.320 nan 8.240 nan 0.000 0.436 79 A N 0.757 123.522 122.820 -0.092 0.000 1.873 79 A HA -0.165 4.155 4.320 0.000 0.000 0.218 79 A C 2.105 179.510 177.584 -0.298 0.000 1.193 79 A CA 1.772 53.666 52.037 -0.237 0.000 0.629 79 A CB -1.372 17.396 19.000 -0.387 0.000 0.826 79 A HN 0.704 nan 8.150 nan 0.000 0.447 80 W N -0.021 121.146 121.300 -0.221 0.000 2.374 80 W HA -0.115 4.545 4.660 -0.000 0.000 0.288 80 W C 2.375 178.835 176.519 -0.100 0.000 1.218 80 W CA 1.492 58.724 57.345 -0.188 0.000 1.245 80 W CB 0.030 29.340 29.460 -0.249 0.000 1.126 80 W HN 0.287 nan 8.180 nan 0.000 0.545 81 K N -0.022 120.450 120.400 0.120 0.000 2.103 81 K HA -0.099 4.221 4.320 0.000 0.000 0.204 81 K C 1.842 178.465 176.600 0.038 0.000 1.052 81 K CA 1.025 57.359 56.287 0.078 0.000 0.945 81 K CB -0.550 31.982 32.500 0.052 0.000 0.722 81 K HN 0.224 nan 8.250 nan 0.000 0.443 82 L N 0.916 122.138 121.223 -0.002 0.000 2.012 82 L HA -0.212 4.128 4.340 0.000 0.000 0.210 82 L C 2.416 179.268 176.870 -0.029 0.000 1.073 82 L CA 1.378 56.202 54.840 -0.027 0.000 0.748 82 L CB -0.538 41.488 42.059 -0.055 0.000 0.891 82 L HN 0.176 nan 8.230 nan 0.000 0.431 83 I N -0.101 120.437 120.570 -0.054 0.000 2.226 83 I HA -0.306 3.864 4.170 0.000 0.000 0.245 83 I C 2.742 178.884 176.117 0.041 0.000 1.100 83 I CA 1.231 62.502 61.300 -0.050 0.000 1.374 83 I CB -0.307 37.593 38.000 -0.167 0.000 1.057 83 I HN 0.296 nan 8.210 nan 0.000 0.413 84 K N 1.683 122.139 120.400 0.093 0.000 2.044 84 K HA -0.219 4.101 4.320 0.000 0.000 0.210 84 K C 2.099 178.725 176.600 0.042 0.000 1.049 84 K CA 1.780 58.118 56.287 0.084 0.000 0.927 84 K CB -0.151 32.403 32.500 0.089 0.000 0.713 84 K HN 0.236 nan 8.250 nan 0.000 0.443 85 I N 1.149 121.735 120.570 0.027 0.000 2.226 85 I HA -0.288 3.882 4.170 0.000 0.000 0.245 85 I C 2.180 178.301 176.117 0.006 0.000 1.100 85 I CA 1.005 62.313 61.300 0.013 0.000 1.374 85 I CB -0.175 37.830 38.000 0.007 0.000 1.057 85 I HN 0.203 nan 8.210 nan 0.000 0.413 86 L N -0.124 121.099 121.223 -0.001 0.000 2.083 86 L HA -0.256 4.084 4.340 0.000 0.000 0.209 86 L C 2.584 179.451 176.870 -0.004 0.000 1.083 86 L CA 1.417 56.251 54.840 -0.010 0.000 0.752 86 L CB -0.552 41.492 42.059 -0.026 0.000 0.899 86 L HN 0.322 nan 8.230 nan 0.000 0.433 87 Q N -0.415 119.390 119.800 0.009 0.000 2.083 87 Q HA -0.205 4.136 4.340 0.000 0.000 0.198 87 Q C 2.299 178.307 176.000 0.013 0.000 0.969 87 Q CA 1.260 57.072 55.803 0.015 0.000 0.838 87 Q CB 0.115 28.875 28.738 0.037 0.000 0.900 87 Q HN 0.484 nan 8.270 nan 0.000 0.436 88 Q N -1.124 118.685 119.800 0.015 0.000 2.170 88 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 88 Q C 1.725 177.729 176.000 0.006 0.000 0.976 88 Q CA 1.683 57.493 55.803 0.012 0.000 0.858 88 Q CB 0.224 28.970 28.738 0.013 0.000 0.907 88 Q HN 0.305 nan 8.270 nan 0.000 0.433 89 T N 0.314 114.870 114.554 0.003 0.000 2.866 89 T HA 0.080 4.430 4.350 0.000 0.000 0.250 89 T C 1.678 176.376 174.700 -0.003 0.000 1.033 89 T CA 0.518 62.618 62.100 -0.001 0.000 1.145 89 T CB 0.043 68.909 68.868 -0.003 0.000 0.866 89 T HN 0.113 nan 8.240 nan 0.000 0.434 90 L N 0.487 121.706 121.223 -0.006 0.000 2.418 90 L HA 0.208 4.548 4.340 0.000 0.000 0.218 90 L C 1.005 177.870 176.870 -0.007 0.000 1.125 90 L CA 0.517 55.351 54.840 -0.009 0.000 0.835 90 L CB -0.368 41.681 42.059 -0.016 0.000 0.953 90 L HN 0.270 nan 8.230 nan 0.000 0.454 91 K N -0.593 119.805 120.400 -0.003 0.000 3.349 91 K HA -0.209 4.111 4.320 0.000 0.000 0.310 91 K C -0.005 176.595 176.600 -0.001 0.000 1.267 91 K CA 1.057 57.344 56.287 0.001 0.000 0.920 91 K CB -1.420 31.081 32.500 0.002 0.000 1.240 91 K HN 0.338 nan 8.250 nan 0.000 0.453 92 K N 1.182 121.576 120.400 -0.010 0.000 2.098 92 K HA 0.305 4.625 4.320 0.000 0.000 0.258 92 K C -2.197 174.394 176.600 -0.015 0.000 0.973 92 K CA -2.060 54.217 56.287 -0.016 0.000 0.898 92 K CB 0.856 33.335 32.500 -0.035 0.000 1.057 92 K HN -0.149 nan 8.250 nan 0.000 0.447 93 P HA -0.023 nan 4.420 nan 0.000 0.269 93 P C -0.798 176.474 177.300 -0.046 0.000 1.217 93 P CA -0.178 62.929 63.100 0.013 0.000 0.783 93 P CB 0.512 32.247 31.700 0.059 0.000 0.898 94 V N 2.153 122.072 119.914 0.008 0.000 2.483 94 V HA 0.214 4.334 4.120 0.000 0.000 0.297 94 V C 0.212 176.353 176.094 0.079 0.000 1.027 94 V CA -0.649 61.626 62.300 -0.042 0.000 0.855 94 V CB 0.679 32.483 31.823 -0.033 0.000 0.995 94 V HN 0.543 nan 8.190 nan 0.000 0.424 95 H N 2.735 121.805 119.070 0.001 0.000 2.803 95 H HA 0.151 4.707 4.556 0.000 0.000 0.330 95 H C 0.850 176.149 175.328 -0.048 0.000 1.057 95 H CA -0.231 55.818 56.048 0.002 0.000 1.458 95 H CB 1.577 31.342 29.762 0.004 0.000 1.470 95 H HN 0.707 nan 8.280 nan 0.000 0.560 96 E N 2.737 123.014 120.200 0.128 0.000 2.130 96 E HA -0.270 4.080 4.350 0.000 0.000 0.196 96 E C 2.175 178.690 176.600 -0.141 0.000 0.998 96 E CA 1.036 57.474 56.400 0.064 0.000 0.806 96 E CB -0.016 29.786 29.700 0.171 0.000 0.738 96 E HN 0.785 nan 8.360 nan 0.000 0.459 97 A N 1.473 124.196 122.820 -0.162 0.000 1.997 97 A HA -0.263 4.057 4.320 0.000 0.000 0.221 97 A C 1.881 178.973 177.584 -0.820 0.000 1.172 97 A CA 1.452 53.223 52.037 -0.444 0.000 0.645 97 A CB -0.351 18.489 19.000 -0.266 0.000 0.813 97 A HN 0.144 nan 8.150 nan 0.000 0.454 98 E N -0.177 119.760 120.200 -0.438 0.000 2.110 98 E HA -0.128 4.222 4.350 0.000 0.000 0.193 98 E C 2.299 178.630 176.600 -0.448 0.000 0.988 98 E CA 1.178 57.372 56.400 -0.344 0.000 0.804 98 E CB -0.592 29.007 29.700 -0.168 0.000 0.745 98 E HN 0.637 nan 8.360 nan 0.000 0.458 99 A N 1.051 123.497 122.820 -0.623 0.000 1.969 99 A HA -0.103 4.217 4.320 0.000 0.000 0.218 99 A C 2.592 179.897 177.584 -0.465 0.000 1.169 99 A CA 1.106 52.675 52.037 -0.780 0.000 0.635 99 A CB -0.496 17.636 19.000 -1.448 0.000 0.810 99 A HN 0.125 nan 8.150 nan 0.000 0.445 100 V N -1.023 118.650 119.914 -0.402 0.000 2.307 100 V HA -0.262 3.858 4.120 0.000 0.000 0.245 100 V C 2.414 178.372 176.094 -0.227 0.000 1.045 100 V CA 1.915 64.056 62.300 -0.265 0.000 1.024 100 V CB -1.095 30.563 31.823 -0.276 0.000 0.651 100 V HN 0.656 nan 8.190 nan 0.000 0.449 101 Y N -0.164 120.019 120.300 -0.195 0.000 2.200 101 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 101 Y C 2.267 177.911 175.900 -0.427 0.000 1.137 101 Y CA 0.578 58.489 58.100 -0.314 0.000 1.163 101 Y CB -1.043 37.322 38.460 -0.157 0.000 0.988 101 Y HN 0.130 nan 8.280 nan 0.000 0.518 102 L N -0.865 120.303 121.223 -0.093 0.000 2.027 102 L HA -0.209 4.131 4.340 0.000 0.000 0.206 102 L C 2.334 179.143 176.870 -0.101 0.000 1.074 102 L CA 1.763 56.574 54.840 -0.048 0.000 0.745 102 L CB -0.960 41.039 42.059 -0.100 0.000 0.898 102 L HN 0.188 nan 8.230 nan 0.000 0.433 103 T N 0.494 114.961 114.554 -0.145 0.000 2.653 103 T HA -0.241 4.109 4.350 0.000 0.000 0.268 103 T C 1.923 176.546 174.700 -0.129 0.000 1.035 103 T CA 1.499 63.544 62.100 -0.093 0.000 1.154 103 T CB -0.337 68.522 68.868 -0.014 0.000 0.862 103 T HN 0.203 nan 8.240 nan 0.000 0.441 104 L N 0.065 121.179 121.223 -0.181 0.000 2.093 104 L HA -0.102 4.238 4.340 0.000 0.000 0.208 104 L C 2.632 179.399 176.870 -0.172 0.000 1.085 104 L CA 1.150 55.864 54.840 -0.211 0.000 0.755 104 L CB -0.583 41.344 42.059 -0.219 0.000 0.904 104 L HN 0.372 nan 8.230 nan 0.000 0.435 105 H N -0.489 118.555 119.070 -0.043 0.000 2.502 105 H HA 0.018 4.574 4.556 0.000 0.000 0.283 105 H C 2.232 177.521 175.328 -0.065 0.000 1.015 105 H CA 0.886 56.905 56.048 -0.049 0.000 1.298 105 H CB 0.127 29.868 29.762 -0.034 0.000 1.411 105 H HN 0.349 nan 8.280 nan 0.000 0.556 106 L N -0.156 121.078 121.223 0.018 0.000 2.249 106 L HA -0.002 4.338 4.340 0.000 0.000 0.207 106 L C 2.284 179.113 176.870 -0.068 0.000 1.090 106 L CA 0.269 55.099 54.840 -0.017 0.000 0.802 106 L CB -0.175 41.871 42.059 -0.020 0.000 0.947 106 L HN 0.097 nan 8.230 nan 0.000 0.453 107 I N 0.622 121.100 120.570 -0.154 0.000 2.236 107 I HA -0.267 3.903 4.170 0.000 0.000 0.249 107 I C -0.215 175.819 176.117 -0.139 0.000 1.102 107 I CA 1.580 62.724 61.300 -0.260 0.000 1.365 107 I CB -1.219 36.459 38.000 -0.537 0.000 1.051 107 I HN 0.280 nan 8.210 nan 0.000 0.420 108 P HA -0.017 nan 4.420 nan 0.000 0.220 108 P C 0.812 178.095 177.300 -0.028 0.000 1.152 108 P CA 0.650 63.719 63.100 -0.050 0.000 0.812 108 P CB 0.054 31.732 31.700 -0.036 0.000 0.792 109 I N 0.000 120.557 120.570 -0.022 0.000 2.984 109 I HA 0.000 4.170 4.170 0.000 0.000 0.288 109 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 109 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494