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 3gk4_1_X DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFFE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.308 55.300 0.013 0.000 0.988 0 M CB 0.000 32.610 32.600 0.017 0.000 1.302 1 S N 2.513 118.220 115.700 0.012 0.000 2.608 1 S HA 0.280 4.781 4.470 0.051 0.000 0.261 1 S C 0.822 175.430 174.600 0.013 0.000 1.314 1 S CA -0.290 57.916 58.200 0.010 0.000 0.992 1 S CB 0.845 64.049 63.200 0.008 0.000 0.935 1 S HN 0.742 nan 8.310 nan 0.000 0.564 2 E N 0.265 120.471 120.200 0.010 0.000 2.097 2 E HA -0.153 4.228 4.350 0.051 0.000 0.196 2 E C 1.818 178.426 176.600 0.014 0.000 1.000 2 E CA 1.024 57.431 56.400 0.011 0.000 0.804 2 E CB -0.509 29.195 29.700 0.006 0.000 0.740 2 E HN 0.684 nan 8.360 nan 0.000 0.454 3 L N 0.854 122.083 121.223 0.010 0.000 2.046 3 L HA -0.204 4.167 4.340 0.051 0.000 0.208 3 L C 2.225 179.108 176.870 0.022 0.000 1.077 3 L CA 1.447 56.294 54.840 0.011 0.000 0.747 3 L CB -0.120 41.941 42.059 0.004 0.000 0.896 3 L HN 0.118 nan 8.230 nan 0.000 0.432 4 E N -0.266 119.947 120.200 0.022 0.000 2.077 4 E HA -0.251 4.129 4.350 0.051 0.000 0.193 4 E C 2.140 178.763 176.600 0.039 0.000 0.989 4 E CA 1.176 57.594 56.400 0.029 0.000 0.800 4 E CB 0.044 29.758 29.700 0.024 0.000 0.746 4 E HN 0.420 nan 8.360 nan 0.000 0.452 5 K N 0.403 120.824 120.400 0.036 0.000 2.103 5 K HA -0.170 4.180 4.320 0.051 0.000 0.207 5 K C 2.179 178.814 176.600 0.058 0.000 1.048 5 K CA 1.161 57.475 56.287 0.044 0.000 0.930 5 K CB -0.153 32.369 32.500 0.037 0.000 0.716 5 K HN 0.072 nan 8.250 nan 0.000 0.444 6 A N 0.999 123.849 122.820 0.051 0.000 1.898 6 A HA -0.103 4.247 4.320 0.051 0.000 0.216 6 A C 2.382 180.016 177.584 0.082 0.000 1.181 6 A CA 1.238 53.310 52.037 0.060 0.000 0.620 6 A CB -0.618 18.403 19.000 0.035 0.000 0.819 6 A HN 0.058 nan 8.150 nan 0.000 0.442 7 V N -0.213 119.746 119.914 0.075 0.000 2.252 7 V HA -0.276 3.874 4.120 0.051 0.000 0.249 7 V C 2.584 178.759 176.094 0.134 0.000 1.056 7 V CA 2.205 64.566 62.300 0.101 0.000 1.022 7 V CB -0.898 30.972 31.823 0.079 0.000 0.641 7 V HN 0.373 nan 8.190 nan 0.000 0.445 8 V N 0.144 120.123 119.914 0.107 0.000 2.343 8 V HA -0.269 3.881 4.120 0.051 0.000 0.247 8 V C 2.691 178.872 176.094 0.145 0.000 1.051 8 V CA 2.021 64.388 62.300 0.112 0.000 1.036 8 V CB -1.151 30.718 31.823 0.078 0.000 0.654 8 V HN 0.577 nan 8.190 nan 0.000 0.451 9 A N -0.270 122.635 122.820 0.142 0.000 1.902 9 A HA -0.169 4.181 4.320 0.051 0.000 0.217 9 A C 2.219 179.948 177.584 0.242 0.000 1.181 9 A CA 1.827 53.964 52.037 0.167 0.000 0.623 9 A CB -0.522 18.561 19.000 0.139 0.000 0.818 9 A HN 0.507 nan 8.150 nan 0.000 0.443 10 L N -0.617 120.766 121.223 0.266 0.000 2.017 10 L HA -0.208 4.162 4.340 0.051 0.000 0.208 10 L C 2.524 179.708 176.870 0.523 0.000 1.073 10 L CA 1.548 56.629 54.840 0.402 0.000 0.745 10 L CB -0.595 41.655 42.059 0.319 0.000 0.894 10 L HN 0.382 nan 8.230 nan 0.000 0.432 11 I N -0.575 120.264 120.570 0.448 0.000 2.208 11 I HA -0.318 3.883 4.170 0.051 0.000 0.245 11 I C 2.317 178.684 176.117 0.416 0.000 1.097 11 I CA 1.349 62.919 61.300 0.450 0.000 1.363 11 I CB -0.435 37.711 38.000 0.245 0.000 1.051 11 I HN 0.343 nan 8.210 nan 0.000 0.413 12 D N 0.386 120.962 120.400 0.294 0.000 2.097 12 D HA -0.158 4.513 4.640 0.051 0.000 0.197 12 D C 2.284 178.733 176.300 0.249 0.000 0.984 12 D CA 1.240 55.378 54.000 0.230 0.000 0.826 12 D CB 0.099 41.000 40.800 0.169 0.000 0.973 12 D HN 0.152 nan 8.370 nan 0.000 0.460 13 V N 0.599 120.675 119.914 0.271 0.000 2.343 13 V HA -0.228 3.922 4.120 0.051 0.000 0.247 13 V C 2.209 178.421 176.094 0.197 0.000 1.051 13 V CA 1.518 63.983 62.300 0.274 0.000 1.036 13 V CB -0.570 31.430 31.823 0.296 0.000 0.654 13 V HN 0.146 nan 8.190 nan 0.000 0.451 14 F N 0.668 120.584 119.950 -0.057 0.000 2.171 14 F HA -0.200 4.352 4.527 0.042 0.000 0.300 14 F C 2.144 177.856 175.800 -0.146 0.000 1.090 14 F CA 2.505 60.298 58.000 -0.345 0.000 1.293 14 F CB -0.376 38.412 39.000 -0.353 0.000 1.013 14 F HN 0.382 nan 8.300 nan 0.000 0.486 15 H N -0.661 118.468 119.070 0.099 0.000 2.403 15 H HA -0.060 4.523 4.556 0.045 0.000 0.298 15 H C 2.262 177.532 175.328 -0.096 0.000 1.059 15 H CA 1.583 57.635 56.048 0.006 0.000 1.363 15 H CB -0.083 29.740 29.762 0.102 0.000 1.410 15 H HN 0.343 nan 8.280 nan 0.000 0.528 16 Q N -0.488 119.342 119.800 0.049 0.000 2.077 16 Q HA -0.224 4.147 4.340 0.051 0.000 0.206 16 Q C 1.473 177.317 176.000 -0.260 0.000 0.989 16 Q CA 1.915 57.655 55.803 -0.105 0.000 0.853 16 Q CB -0.106 28.566 28.738 -0.111 0.000 0.907 16 Q HN 0.583 nan 8.270 nan 0.000 0.418 17 Y N -0.165 120.016 120.300 -0.198 0.000 2.314 17 Y HA -0.130 4.448 4.550 0.046 0.000 0.294 17 Y C 2.831 178.541 175.900 -0.316 0.000 1.119 17 Y CA 1.184 59.145 58.100 -0.231 0.000 1.179 17 Y CB -0.148 38.178 38.460 -0.223 0.000 1.025 17 Y HN 0.175 nan 8.280 nan 0.000 0.541 18 S N -1.001 114.458 115.700 -0.401 0.000 2.406 18 S HA -0.063 4.437 4.470 0.051 0.000 0.228 18 S C 2.132 176.579 174.600 -0.254 0.000 1.020 18 S CA 0.946 58.867 58.200 -0.466 0.000 0.965 18 S CB -0.912 61.739 63.200 -0.916 0.000 0.798 18 S HN 0.379 nan 8.310 nan 0.000 0.488 19 G N 0.958 109.639 108.800 -0.199 0.000 2.848 19 G HA2 0.095 4.085 3.960 0.051 0.000 0.208 19 G HA3 0.095 4.085 3.960 0.051 0.000 0.208 19 G C 1.437 176.267 174.900 -0.116 0.000 1.152 19 G CA -0.284 44.737 45.100 -0.132 0.000 0.789 19 G HN 0.483 nan 8.290 nan 0.000 0.531 20 R N -0.063 120.361 120.500 -0.126 0.000 2.070 20 R HA 0.069 4.439 4.340 0.051 0.000 0.233 20 R C 0.413 176.668 176.300 -0.075 0.000 1.137 20 R CA 1.072 57.110 56.100 -0.103 0.000 0.945 20 R CB 0.015 30.254 30.300 -0.101 0.000 0.845 20 R HN 0.362 nan 8.270 nan 0.000 0.430 21 E N -2.092 118.067 120.200 -0.069 0.000 2.408 21 E HA 0.362 4.742 4.350 0.051 0.000 0.275 21 E C -0.269 176.305 176.600 -0.044 0.000 0.935 21 E CA -0.337 56.034 56.400 -0.049 0.000 0.775 21 E CB 2.141 31.819 29.700 -0.036 0.000 1.277 21 E HN 0.234 nan 8.360 nan 0.000 0.455 22 G N 2.124 110.906 108.800 -0.031 0.000 2.627 22 G HA2 -0.324 3.666 3.960 0.051 0.000 0.312 22 G HA3 -0.324 3.666 3.960 0.051 0.000 0.312 22 G C -0.073 174.814 174.900 -0.022 0.000 1.299 22 G CA 0.434 45.523 45.100 -0.020 0.000 0.989 22 G HN 0.677 nan 8.290 nan 0.000 0.547 23 D N 1.374 121.770 120.400 -0.006 0.000 2.472 23 D HA 0.119 4.789 4.640 0.051 0.000 0.248 23 D C 1.439 177.722 176.300 -0.029 0.000 1.174 23 D CA 0.227 54.233 54.000 0.009 0.000 0.883 23 D CB 0.441 41.271 40.800 0.049 0.000 1.149 23 D HN 0.418 nan 8.370 nan 0.000 0.488 24 K N 2.990 123.343 120.400 -0.080 0.000 2.417 24 K HA 0.001 4.351 4.320 0.051 0.000 0.196 24 K C 0.428 176.862 176.600 -0.277 0.000 1.023 24 K CA 0.030 56.208 56.287 -0.181 0.000 1.122 24 K CB 0.596 32.973 32.500 -0.204 0.000 0.850 24 K HN 0.500 nan 8.250 nan 0.000 0.521 25 H N 0.516 119.623 119.070 0.062 0.000 2.674 25 H HA 0.287 4.872 4.556 0.048 0.000 0.274 25 H C -0.321 175.136 175.328 0.214 0.000 1.121 25 H CA -0.008 56.123 56.048 0.139 0.000 1.132 25 H CB 0.813 30.676 29.762 0.168 0.000 1.606 25 H HN -0.003 nan 8.280 nan 0.000 0.558 26 K N 0.925 121.419 120.400 0.157 0.000 2.477 26 K HA 0.443 4.793 4.320 0.051 0.000 0.255 26 K C -0.753 175.822 176.600 -0.042 0.000 0.952 26 K CA -0.786 55.604 56.287 0.172 0.000 0.826 26 K CB 2.921 35.511 32.500 0.150 0.000 1.331 26 K HN -0.083 nan 8.250 nan 0.000 0.437 27 L N 3.655 124.854 121.223 -0.040 0.000 2.260 27 L HA 0.265 4.635 4.340 0.051 0.000 0.289 27 L C 0.345 177.200 176.870 -0.025 0.000 1.057 27 L CA -0.473 54.305 54.840 -0.103 0.000 0.811 27 L CB 0.322 42.323 42.059 -0.097 0.000 1.184 27 L HN 0.548 nan 8.230 nan 0.000 0.429 28 K N 2.741 123.121 120.400 -0.032 0.000 2.118 28 K HA 0.288 4.639 4.320 0.051 0.000 0.240 28 K C 0.481 177.069 176.600 -0.020 0.000 1.035 28 K CA -0.769 55.509 56.287 -0.016 0.000 0.899 28 K CB 1.021 33.512 32.500 -0.014 0.000 1.085 28 K HN 0.284 nan 8.250 nan 0.000 0.498 29 K N 0.446 120.836 120.400 -0.017 0.000 2.032 29 K HA -0.203 4.148 4.320 0.051 0.000 0.209 29 K C 2.360 178.951 176.600 -0.016 0.000 1.048 29 K CA 2.258 58.532 56.287 -0.022 0.000 0.927 29 K CB -0.355 32.134 32.500 -0.019 0.000 0.712 29 K HN 0.776 nan 8.250 nan 0.000 0.441 30 S N 1.238 116.934 115.700 -0.007 0.000 2.382 30 S HA -0.183 4.317 4.470 0.051 0.000 0.228 30 S C 1.842 176.455 174.600 0.023 0.000 1.027 30 S CA 1.245 59.448 58.200 0.005 0.000 0.991 30 S CB -0.284 62.919 63.200 0.005 0.000 0.823 30 S HN 0.320 nan 8.310 nan 0.000 0.469 31 E N 1.066 121.277 120.200 0.019 0.000 2.072 31 E HA 0.022 4.403 4.350 0.051 0.000 0.191 31 E C 2.143 178.758 176.600 0.026 0.000 0.985 31 E CA 0.968 57.404 56.400 0.060 0.000 0.801 31 E CB -0.294 29.409 29.700 0.006 0.000 0.750 31 E HN 0.421 nan 8.360 nan 0.000 0.452 32 L N 1.446 122.653 121.223 -0.027 0.000 2.017 32 L HA -0.215 4.155 4.340 0.051 0.000 0.208 32 L C 2.586 179.424 176.870 -0.054 0.000 1.073 32 L CA 1.502 56.309 54.840 -0.056 0.000 0.745 32 L CB -0.242 41.776 42.059 -0.069 0.000 0.894 32 L HN 0.089 nan 8.230 nan 0.000 0.432 33 K N -0.239 120.143 120.400 -0.029 0.000 2.044 33 K HA -0.236 4.114 4.320 0.051 0.000 0.210 33 K C 1.830 178.424 176.600 -0.010 0.000 1.049 33 K CA 1.760 58.039 56.287 -0.014 0.000 0.927 33 K CB -0.014 32.485 32.500 -0.002 0.000 0.713 33 K HN 0.301 nan 8.250 nan 0.000 0.443 34 E N 0.992 121.202 120.200 0.017 0.000 2.106 34 E HA -0.194 4.186 4.350 0.051 0.000 0.192 34 E C 2.112 178.647 176.600 -0.109 0.000 0.984 34 E CA 0.832 57.275 56.400 0.072 0.000 0.806 34 E CB -0.308 29.537 29.700 0.242 0.000 0.750 34 E HN 0.406 nan 8.360 nan 0.000 0.458 35 L N 0.679 121.627 121.223 -0.458 0.000 2.017 35 L HA -0.167 4.203 4.340 0.051 0.000 0.208 35 L C 2.390 179.086 176.870 -0.290 0.000 1.073 35 L CA 1.200 55.478 54.840 -0.935 0.000 0.745 35 L CB -0.183 41.433 42.059 -0.738 0.000 0.894 35 L HN 0.037 nan 8.230 nan 0.000 0.432 36 I N -0.026 120.501 120.570 -0.071 0.000 2.179 36 I HA -0.338 3.863 4.170 0.051 0.000 0.242 36 I C 2.138 178.266 176.117 0.019 0.000 1.088 36 I CA 1.923 63.260 61.300 0.062 0.000 1.357 36 I CB -0.480 37.590 38.000 0.118 0.000 1.051 36 I HN 0.397 nan 8.210 nan 0.000 0.409 37 N N 0.636 119.334 118.700 -0.004 0.000 2.120 37 N HA -0.167 4.603 4.740 0.051 0.000 0.188 37 N C 1.433 176.940 175.510 -0.006 0.000 1.024 37 N CA 1.229 54.278 53.050 -0.002 0.000 0.852 37 N CB -0.066 38.427 38.487 0.010 0.000 1.003 37 N HN 0.360 nan 8.380 nan 0.000 0.424 38 N N 0.421 119.127 118.700 0.010 0.000 2.368 38 N HA -0.029 4.741 4.740 0.051 0.000 0.176 38 N C 0.888 176.424 175.510 0.044 0.000 1.021 38 N CA 0.886 53.967 53.050 0.052 0.000 0.888 38 N CB 0.147 38.736 38.487 0.170 0.000 0.995 38 N HN 0.262 nan 8.380 nan 0.000 0.437 39 E N -0.210 120.001 120.200 0.019 0.000 2.465 39 E HA 0.245 4.626 4.350 0.051 0.000 0.209 39 E C 0.724 177.368 176.600 0.074 0.000 0.951 39 E CA 0.075 56.510 56.400 0.058 0.000 0.997 39 E CB 0.836 30.566 29.700 0.051 0.000 1.025 39 E HN 0.247 nan 8.360 nan 0.000 0.500 40 L N 1.711 122.965 121.223 0.053 0.000 3.110 40 L HA 0.155 4.525 4.340 0.051 0.000 0.266 40 L C 1.427 178.300 176.870 0.005 0.000 1.257 40 L CA 0.037 54.934 54.840 0.095 0.000 1.038 40 L CB 0.294 42.438 42.059 0.142 0.000 1.395 40 L HN -0.045 nan 8.230 nan 0.000 0.566 41 S N -2.391 113.231 115.700 -0.130 0.000 2.474 41 S HA -0.152 4.348 4.470 0.051 0.000 0.235 41 S C 1.345 175.702 174.600 -0.406 0.000 0.997 41 S CA 0.870 58.911 58.200 -0.266 0.000 0.949 41 S CB -0.415 62.573 63.200 -0.353 0.000 0.766 41 S HN 0.561 nan 8.310 nan 0.000 0.517 42 H N -1.020 117.926 119.070 -0.207 0.000 2.553 42 H HA 0.384 4.968 4.556 0.047 0.000 0.265 42 H C 0.654 175.761 175.328 -0.368 0.000 0.964 42 H CA 0.514 56.357 56.048 -0.342 0.000 1.156 42 H CB 0.102 29.558 29.762 -0.509 0.000 1.411 42 H HN 0.411 nan 8.280 nan 0.000 0.558 43 F N -0.413 119.556 119.950 0.032 0.000 2.637 43 F HA 0.327 4.872 4.527 0.030 0.000 0.284 43 F C 0.288 176.071 175.800 -0.027 0.000 1.105 43 F CA -0.003 57.990 58.000 -0.011 0.000 1.356 43 F CB 0.624 39.606 39.000 -0.030 0.000 1.096 43 F HN -0.112 nan 8.300 nan 0.000 0.616 44 L N 0.017 121.332 121.223 0.154 0.000 2.370 44 L HA 0.363 4.734 4.340 0.051 0.000 0.266 44 L C -0.064 176.836 176.870 0.049 0.000 1.002 44 L CA -0.993 53.908 54.840 0.103 0.000 0.818 44 L CB 2.284 44.422 42.059 0.131 0.000 1.325 44 L HN -0.138 nan 8.230 nan 0.000 0.418 45 E N 2.055 122.280 120.200 0.042 0.000 2.414 45 E HA -0.048 4.333 4.350 0.051 0.000 0.263 45 E C -0.181 176.429 176.600 0.017 0.000 1.000 45 E CA -0.060 56.352 56.400 0.021 0.000 0.914 45 E CB 0.718 30.432 29.700 0.024 0.000 0.948 45 E HN 0.468 nan 8.360 nan 0.000 0.444 46 E N 3.895 124.095 120.200 -0.000 0.000 2.529 46 E HA -0.058 4.322 4.350 0.051 0.000 0.259 46 E C -0.524 176.081 176.600 0.008 0.000 0.966 46 E CA 0.008 56.407 56.400 -0.001 0.000 0.937 46 E CB 0.487 30.180 29.700 -0.011 0.000 0.923 46 E HN 0.444 nan 8.360 nan 0.000 0.468 47 I N 5.561 126.138 120.570 0.011 0.000 2.337 47 I HA 0.063 4.263 4.170 0.051 0.000 0.291 47 I C 0.921 177.042 176.117 0.006 0.000 1.046 47 I CA 0.189 61.495 61.300 0.010 0.000 1.324 47 I CB 0.743 38.749 38.000 0.010 0.000 1.409 47 I HN 0.512 nan 8.210 nan 0.000 0.494 48 K N 5.463 125.866 120.400 0.005 0.000 2.447 48 K HA 0.316 4.666 4.320 0.051 0.000 0.205 48 K C -0.376 176.225 176.600 0.003 0.000 1.059 48 K CA 0.002 56.291 56.287 0.003 0.000 1.065 48 K CB 0.840 33.342 32.500 0.003 0.000 0.885 48 K HN 0.561 nan 8.250 nan 0.000 0.545 49 E N 0.471 120.673 120.200 0.002 0.000 2.331 49 E HA 0.046 4.426 4.350 0.051 0.000 0.275 49 E C -0.313 176.287 176.600 -0.001 0.000 0.895 49 E CA -0.260 56.140 56.400 0.001 0.000 0.753 49 E CB 2.149 31.850 29.700 0.002 0.000 1.216 49 E HN -0.138 nan 8.360 nan 0.000 0.434 50 Q N 1.990 121.789 119.800 -0.002 0.000 2.135 50 Q HA -0.230 4.140 4.340 0.051 0.000 0.204 50 Q C 1.749 177.746 176.000 -0.005 0.000 0.981 50 Q CA 2.423 58.224 55.803 -0.003 0.000 0.856 50 Q CB 0.045 28.781 28.738 -0.003 0.000 0.902 50 Q HN 0.681 nan 8.270 nan 0.000 0.425 51 E N -1.357 118.841 120.200 -0.003 0.000 2.204 51 E HA -0.126 4.254 4.350 0.051 0.000 0.194 51 E C 1.609 178.206 176.600 -0.005 0.000 0.989 51 E CA 1.351 57.749 56.400 -0.004 0.000 0.824 51 E CB -0.141 29.558 29.700 -0.002 0.000 0.756 51 E HN 0.242 nan 8.360 nan 0.000 0.477 52 V N 1.162 121.074 119.914 -0.004 0.000 2.379 52 V HA -0.192 3.958 4.120 0.051 0.000 0.245 52 V C 2.489 178.575 176.094 -0.013 0.000 1.044 52 V CA 1.219 63.516 62.300 -0.004 0.000 1.036 52 V CB -0.065 31.759 31.823 0.002 0.000 0.664 52 V HN 0.198 nan 8.190 nan 0.000 0.453 53 V N 0.584 120.490 119.914 -0.014 0.000 2.252 53 V HA -0.328 3.822 4.120 0.051 0.000 0.249 53 V C 2.344 178.420 176.094 -0.030 0.000 1.056 53 V CA 2.460 64.746 62.300 -0.023 0.000 1.022 53 V CB -0.796 31.017 31.823 -0.016 0.000 0.641 53 V HN 0.545 nan 8.190 nan 0.000 0.445 54 D N -0.298 120.090 120.400 -0.021 0.000 2.104 54 D HA -0.199 4.472 4.640 0.051 0.000 0.194 54 D C 2.181 178.466 176.300 -0.024 0.000 0.994 54 D CA 1.607 55.595 54.000 -0.020 0.000 0.830 54 D CB -0.294 40.498 40.800 -0.013 0.000 0.959 54 D HN 0.316 nan 8.370 nan 0.000 0.452 55 K N 0.589 120.976 120.400 -0.021 0.000 2.057 55 K HA -0.065 4.286 4.320 0.051 0.000 0.207 55 K C 1.955 178.535 176.600 -0.033 0.000 1.049 55 K CA 0.602 56.877 56.287 -0.020 0.000 0.931 55 K CB -0.408 32.086 32.500 -0.011 0.000 0.714 55 K HN -0.039 nan 8.250 nan 0.000 0.440 56 V N 0.760 120.646 119.914 -0.047 0.000 2.261 56 V HA -0.266 3.884 4.120 0.051 0.000 0.246 56 V C 2.355 178.377 176.094 -0.121 0.000 1.047 56 V CA 2.079 64.327 62.300 -0.087 0.000 1.015 56 V CB -0.513 31.246 31.823 -0.107 0.000 0.642 56 V HN 0.427 nan 8.190 nan 0.000 0.446 57 M N 0.487 120.028 119.600 -0.099 0.000 2.080 57 M HA -0.217 4.294 4.480 0.051 0.000 0.260 57 M C 2.100 178.365 176.300 -0.058 0.000 1.068 57 M CA 2.225 57.474 55.300 -0.085 0.000 1.109 57 M CB -0.755 31.811 32.600 -0.055 0.000 1.342 57 M HN 0.452 nan 8.290 nan 0.000 0.405 58 E N -1.286 118.890 120.200 -0.041 0.000 2.097 58 E HA -0.229 4.151 4.350 0.051 0.000 0.196 58 E C 1.558 178.141 176.600 -0.027 0.000 1.000 58 E CA 2.100 58.484 56.400 -0.026 0.000 0.804 58 E CB -0.174 29.515 29.700 -0.019 0.000 0.740 58 E HN 0.622 nan 8.360 nan 0.000 0.454 59 T N 1.176 115.708 114.554 -0.036 0.000 2.777 59 T HA -0.086 4.294 4.350 0.051 0.000 0.266 59 T C 1.823 176.501 174.700 -0.036 0.000 1.040 59 T CA 1.175 63.257 62.100 -0.030 0.000 1.141 59 T CB -0.090 68.762 68.868 -0.027 0.000 0.868 59 T HN 0.183 nan 8.240 nan 0.000 0.444 60 L N 0.632 121.812 121.223 -0.071 0.000 2.341 60 L HA 0.131 4.501 4.340 0.051 0.000 0.214 60 L C 1.052 177.905 176.870 -0.028 0.000 1.115 60 L CA 0.446 55.243 54.840 -0.071 0.000 0.820 60 L CB -0.275 41.678 42.059 -0.175 0.000 0.944 60 L HN 0.131 nan 8.230 nan 0.000 0.452 61 D N -0.121 120.265 120.400 -0.024 0.000 2.619 61 D HA 0.046 4.716 4.640 0.051 0.000 0.224 61 D C 1.205 177.507 176.300 0.002 0.000 1.133 61 D CA 0.087 54.085 54.000 -0.004 0.000 1.017 61 D CB 0.593 41.390 40.800 -0.005 0.000 1.077 61 D HN -0.070 nan 8.370 nan 0.000 0.503 62 S N 1.504 117.207 115.700 0.006 0.000 2.399 62 S HA -0.184 4.316 4.470 0.051 0.000 0.231 62 S C 1.274 175.880 174.600 0.010 0.000 1.022 62 S CA 1.243 59.447 58.200 0.006 0.000 0.983 62 S CB -0.076 63.128 63.200 0.006 0.000 0.803 62 S HN 0.675 nan 8.310 nan 0.000 0.480 63 D N 0.216 120.626 120.400 0.015 0.000 2.339 63 D HA 0.225 4.895 4.640 0.051 0.000 0.217 63 D C 1.163 177.472 176.300 0.015 0.000 1.050 63 D CA 0.592 54.602 54.000 0.017 0.000 0.856 63 D CB -0.774 40.040 40.800 0.023 0.000 0.922 63 D HN 0.319 nan 8.370 nan 0.000 0.518 64 G N 1.837 110.644 108.800 0.013 0.000 2.225 64 G HA2 -0.317 3.673 3.960 0.051 0.000 0.267 64 G HA3 -0.317 3.673 3.960 0.051 0.000 0.267 64 G C 0.506 175.413 174.900 0.013 0.000 1.024 64 G CA 0.596 45.702 45.100 0.010 0.000 0.784 64 G HN 0.577 nan 8.290 nan 0.000 0.507 65 D N -0.863 119.548 120.400 0.018 0.000 2.339 65 D HA 0.358 5.028 4.640 0.051 0.000 0.217 65 D C 1.788 178.099 176.300 0.020 0.000 1.050 65 D CA 0.569 54.582 54.000 0.021 0.000 0.856 65 D CB -0.453 40.365 40.800 0.030 0.000 0.922 65 D HN 1.501 nan 8.370 nan 0.000 0.518 66 G N -0.343 108.466 108.800 0.015 0.000 2.217 66 G HA2 -0.240 3.751 3.960 0.051 0.000 0.246 66 G HA3 -0.240 3.751 3.960 0.051 0.000 0.246 66 G C 0.094 175.000 174.900 0.011 0.000 0.990 66 G CA 0.195 45.300 45.100 0.009 0.000 0.627 66 G HN 0.475 nan 8.290 nan 0.000 0.522 67 E N -1.278 118.936 120.200 0.024 0.000 2.423 67 E HA 0.550 4.931 4.350 0.051 0.000 0.269 67 E C -0.919 175.714 176.600 0.056 0.000 0.948 67 E CA -0.580 55.840 56.400 0.034 0.000 0.802 67 E CB 2.187 31.915 29.700 0.047 0.000 1.339 67 E HN 0.295 nan 8.360 nan 0.000 0.445 68 C N 2.781 122.132 119.300 0.086 0.000 2.239 68 C HA 0.304 4.794 4.460 0.051 0.000 0.323 68 C C -0.243 174.911 174.990 0.273 0.000 1.205 68 C CA -0.558 58.545 59.018 0.142 0.000 1.584 68 C CB -1.431 26.390 27.740 0.134 0.000 2.201 68 C HN 0.699 nan 8.230 nan 0.000 0.475 69 D N 2.900 123.436 120.400 0.227 0.000 2.447 69 D HA 0.083 4.753 4.640 0.051 0.000 0.265 69 D C 0.836 177.219 176.300 0.138 0.000 1.250 69 D CA -0.742 53.423 54.000 0.274 0.000 1.046 69 D CB 0.104 41.007 40.800 0.172 0.000 1.095 69 D HN 0.401 nan 8.370 nan 0.000 0.555 70 F N -0.066 119.731 119.950 -0.255 0.000 2.134 70 F HA -0.162 4.388 4.527 0.037 0.000 0.299 70 F C 2.232 177.892 175.800 -0.233 0.000 1.097 70 F CA 1.479 59.058 58.000 -0.702 0.000 1.264 70 F CB -0.112 38.499 39.000 -0.647 0.000 1.001 70 F HN 0.096 nan 8.300 nan 0.000 0.479 71 Q N 0.652 120.397 119.800 -0.092 0.000 2.124 71 Q HA -0.198 4.173 4.340 0.051 0.000 0.202 71 Q C 2.135 178.068 176.000 -0.112 0.000 0.977 71 Q CA 1.924 57.661 55.803 -0.109 0.000 0.850 71 Q CB -0.575 28.163 28.738 -0.000 0.000 0.901 71 Q HN 0.589 nan 8.270 nan 0.000 0.429 72 E N -0.395 119.786 120.200 -0.032 0.000 2.106 72 E HA -0.133 4.248 4.350 0.051 0.000 0.192 72 E C 1.679 178.308 176.600 0.048 0.000 0.984 72 E CA 0.528 56.936 56.400 0.013 0.000 0.806 72 E CB -0.207 29.523 29.700 0.051 0.000 0.750 72 E HN 0.215 nan 8.360 nan 0.000 0.458 73 F N 1.337 121.223 119.950 -0.105 0.000 2.095 73 F HA -0.246 4.300 4.527 0.032 0.000 0.298 73 F C 2.102 177.824 175.800 -0.131 0.000 1.104 73 F CA 1.308 59.287 58.000 -0.036 0.000 1.232 73 F CB -0.044 38.918 39.000 -0.064 0.000 0.987 73 F HN -0.036 nan 8.300 nan 0.000 0.475 74 M N 0.495 119.834 119.600 -0.434 0.000 2.108 74 M HA -0.173 4.337 4.480 0.051 0.000 0.261 74 M C 2.515 178.637 176.300 -0.297 0.000 1.066 74 M CA 1.709 56.734 55.300 -0.460 0.000 1.107 74 M CB -2.057 30.289 32.600 -0.424 0.000 1.356 74 M HN 0.327 nan 8.290 nan 0.000 0.406 75 A N -0.548 122.166 122.820 -0.177 0.000 1.933 75 A HA -0.190 4.161 4.320 0.051 0.000 0.218 75 A C 2.083 179.633 177.584 -0.057 0.000 1.175 75 A CA 1.250 53.230 52.037 -0.095 0.000 0.628 75 A CB -0.991 17.984 19.000 -0.042 0.000 0.814 75 A HN 0.419 nan 8.150 nan 0.000 0.444 76 F N 1.032 120.837 119.950 -0.243 0.000 2.102 76 F HA -0.158 4.409 4.527 0.067 0.000 0.298 76 F C 2.271 177.883 175.800 -0.313 0.000 1.105 76 F CA 1.779 59.636 58.000 -0.238 0.000 1.239 76 F CB -0.730 38.143 39.000 -0.212 0.000 0.991 76 F HN 0.027 nan 8.300 nan 0.000 0.474 77 V N 0.758 120.309 119.914 -0.605 0.000 2.332 77 V HA -0.344 3.806 4.120 0.051 0.000 0.248 77 V C 2.798 178.652 176.094 -0.401 0.000 1.055 77 V CA 1.952 63.873 62.300 -0.631 0.000 1.038 77 V CB -1.733 29.712 31.823 -0.630 0.000 0.651 77 V HN 0.500 nan 8.190 nan 0.000 0.450 78 A N -0.653 121.998 122.820 -0.282 0.000 1.902 78 A HA -0.245 4.105 4.320 0.051 0.000 0.217 78 A C 2.234 179.720 177.584 -0.164 0.000 1.181 78 A CA 2.251 54.174 52.037 -0.190 0.000 0.623 78 A CB -0.481 18.439 19.000 -0.133 0.000 0.818 78 A HN 0.512 nan 8.150 nan 0.000 0.443 79 M N -0.597 118.913 119.600 -0.149 0.000 2.080 79 M HA -0.148 4.362 4.480 0.051 0.000 0.260 79 M C 2.114 178.316 176.300 -0.163 0.000 1.068 79 M CA 1.761 57.000 55.300 -0.102 0.000 1.109 79 M CB -0.594 31.993 32.600 -0.022 0.000 1.342 79 M HN 0.395 nan 8.290 nan 0.000 0.405 80 I N -0.465 119.924 120.570 -0.301 0.000 2.179 80 I HA -0.250 3.950 4.170 0.051 0.000 0.242 80 I C 2.316 178.225 176.117 -0.348 0.000 1.088 80 I CA 1.407 62.483 61.300 -0.374 0.000 1.357 80 I CB -0.766 36.892 38.000 -0.572 0.000 1.051 80 I HN 0.340 nan 8.210 nan 0.000 0.409 81 T N -0.064 114.303 114.554 -0.311 0.000 2.746 81 T HA -0.150 4.230 4.350 0.051 0.000 0.267 81 T C 1.887 176.527 174.700 -0.101 0.000 1.039 81 T CA 1.966 63.924 62.100 -0.237 0.000 1.142 81 T CB -0.411 68.332 68.868 -0.209 0.000 0.866 81 T HN 0.360 nan 8.240 nan 0.000 0.444 82 T N 1.943 116.457 114.554 -0.065 0.000 2.821 82 T HA 0.047 4.427 4.350 0.051 0.000 0.267 82 T C 2.441 177.176 174.700 0.059 0.000 1.046 82 T CA 1.025 63.156 62.100 0.050 0.000 1.139 82 T CB -0.490 68.392 68.868 0.025 0.000 0.871 82 T HN 0.434 nan 8.240 nan 0.000 0.454 83 A N 0.521 123.333 122.820 -0.014 0.000 1.902 83 A HA -0.130 4.220 4.320 0.051 0.000 0.217 83 A C 2.715 180.331 177.584 0.054 0.000 1.181 83 A CA 1.586 53.625 52.037 0.005 0.000 0.623 83 A CB -1.397 17.585 19.000 -0.031 0.000 0.818 83 A HN 0.633 nan 8.150 nan 0.000 0.443 84 C N -0.881 118.419 119.300 0.000 0.000 2.446 84 C HA -0.127 4.363 4.460 0.051 0.000 0.277 84 C C 2.610 177.798 174.990 0.331 0.000 1.275 84 C CA 1.426 60.515 59.018 0.119 0.000 1.727 84 C CB -1.467 26.204 27.740 -0.116 0.000 2.010 84 C HN 0.763 nan 8.230 nan 0.000 0.486 85 H N 0.211 119.343 119.070 0.103 0.000 2.289 85 H HA -0.172 4.418 4.556 0.057 0.000 0.296 85 H C 2.099 177.514 175.328 0.144 0.000 1.091 85 H CA 2.345 58.461 56.048 0.114 0.000 1.274 85 H CB -0.278 29.501 29.762 0.028 0.000 1.364 85 H HN 0.629 nan 8.280 nan 0.000 0.490 86 E N -0.392 119.773 120.200 -0.058 0.000 2.152 86 E HA -0.125 4.255 4.350 0.051 0.000 0.192 86 E C 2.013 178.580 176.600 -0.056 0.000 0.983 86 E CA 0.494 56.803 56.400 -0.151 0.000 0.818 86 E CB -0.136 29.507 29.700 -0.095 0.000 0.758 86 E HN 0.391 nan 8.360 nan 0.000 0.467 87 F N 0.139 120.009 119.950 -0.134 0.000 2.069 87 F HA -0.253 4.305 4.527 0.053 0.000 0.298 87 F C 1.511 177.065 175.800 -0.409 0.000 1.113 87 F CA 1.698 59.508 58.000 -0.317 0.000 1.214 87 F CB 0.003 38.719 39.000 -0.474 0.000 0.978 87 F HN -0.048 nan 8.300 nan 0.000 0.474 88 F N -0.130 119.940 119.950 0.199 0.000 2.500 88 F HA 0.099 4.658 4.527 0.053 0.000 0.285 88 F C 1.086 176.896 175.800 0.017 0.000 1.088 88 F CA 0.296 58.368 58.000 0.120 0.000 1.432 88 F CB -1.074 38.044 39.000 0.197 0.000 1.131 88 F HN -0.061 nan 8.300 nan 0.000 0.582 89 E N 0.000 120.303 120.200 0.171 0.000 2.725 89 E HA 0.000 4.380 4.350 0.051 0.000 0.291 89 E CA 0.000 56.421 56.400 0.035 0.000 0.976 89 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440