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 2bph_1_B DATA FIRST_RESID 117 DATA SEQUENCE QScLPNWIMH GKScYLFSFS GNSWYGSKRH cSQLGAHLLK IDNSKEFEFI DATA SEQUENCE ESQTSSHRIN AFWIGLSRNQ SEGPWFWEDG SAFFPNSFQV RNAVPQESLL DATA SEQUENCE HNcVWIHGSE VYNQIcNTSS YSIcEKELK 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 117 Q HA 0.000 nan 4.340 nan 0.000 0.214 117 Q C 0.000 175.979 176.000 -0.034 0.000 1.003 117 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 117 Q CB 0.000 28.711 28.738 -0.046 0.000 1.108 118 S N -0.750 114.924 115.700 -0.044 0.000 2.578 118 S HA 0.838 5.308 4.470 -0.000 0.000 0.301 118 S C -0.446 174.117 174.600 -0.063 0.000 1.091 118 S CA -0.506 57.670 58.200 -0.041 0.000 1.032 118 S CB 1.382 64.558 63.200 -0.040 0.000 1.064 118 S HN 0.626 nan 8.310 nan 0.000 0.508 119 c N 1.723 120.298 118.600 -0.041 0.000 2.630 119 c HA 0.664 5.234 4.570 -0.000 0.000 0.346 119 c C -0.123 173.919 174.090 -0.080 0.000 1.245 119 c CA -0.930 55.357 56.329 -0.069 0.000 1.804 119 c CB 0.928 43.474 42.510 0.060 0.000 2.279 119 c HN 0.823 nan 8.230 nan 0.000 0.498 120 L N 2.237 123.333 121.223 -0.211 0.000 2.453 120 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 120 L C -1.995 174.950 176.870 0.126 0.000 1.179 120 L CA -2.050 52.701 54.840 -0.148 0.000 0.813 120 L CB -0.530 41.274 42.059 -0.425 0.000 1.110 120 L HN 0.413 nan 8.230 nan 0.000 0.466 121 P HA -0.026 nan 4.420 nan 0.000 0.261 121 P C 0.196 177.688 177.300 0.321 0.000 1.165 121 P CA 0.682 63.894 63.100 0.188 0.000 0.759 121 P CB 0.233 32.014 31.700 0.134 0.000 0.772 122 N N -1.217 117.631 118.700 0.246 0.000 2.967 122 N HA -0.181 4.559 4.740 -0.000 0.000 0.218 122 N C -0.497 175.151 175.510 0.229 0.000 0.870 122 N CA 1.190 54.363 53.050 0.205 0.000 1.030 122 N CB -1.478 37.096 38.487 0.144 0.000 1.027 122 N HN 0.419 nan 8.380 nan 0.000 0.603 123 W N 2.249 123.617 121.300 0.113 0.000 2.261 123 W HA 0.551 5.210 4.660 -0.000 0.000 0.323 123 W C 1.020 177.645 176.519 0.176 0.000 1.243 123 W CA -0.210 57.223 57.345 0.147 0.000 1.210 123 W CB 0.314 29.826 29.460 0.086 0.000 1.149 123 W HN -0.062 nan 8.180 nan 0.000 0.562 124 I N 4.973 125.829 120.570 0.477 0.000 2.331 124 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 124 I C 0.407 176.777 176.117 0.421 0.000 0.998 124 I CA -0.865 60.689 61.300 0.422 0.000 1.267 124 I CB 0.808 39.100 38.000 0.488 0.000 1.386 124 I HN 0.164 nan 8.210 nan 0.000 0.476 125 M N 7.148 126.904 119.600 0.260 0.000 2.146 125 M HA 0.236 4.716 4.480 -0.000 0.000 0.352 125 M C -1.178 175.186 176.300 0.106 0.000 1.343 125 M CA 0.263 55.661 55.300 0.163 0.000 1.115 125 M CB -0.242 32.404 32.600 0.078 0.000 1.657 125 M HN 0.626 nan 8.290 nan 0.000 0.471 126 H N 3.308 122.349 119.070 -0.050 0.000 3.026 126 H HA 0.507 5.062 4.556 -0.000 0.000 0.352 126 H C 0.336 175.603 175.328 -0.100 0.000 1.090 126 H CA 0.737 56.609 56.048 -0.293 0.000 1.268 126 H CB 1.073 30.101 29.762 -1.224 0.000 1.816 126 H HN 0.908 nan 8.280 nan 0.000 0.518 127 G N 4.120 112.612 108.800 -0.515 0.000 2.574 127 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.301 127 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.301 127 G C 0.524 175.371 174.900 -0.088 0.000 1.166 127 G CA 0.437 45.392 45.100 -0.241 0.000 0.971 127 G HN 0.574 nan 8.290 nan 0.000 0.542 128 K N 1.812 122.208 120.400 -0.008 0.000 2.397 128 K HA 0.380 4.700 4.320 -0.000 0.000 0.202 128 K C 0.395 176.967 176.600 -0.047 0.000 1.022 128 K CA 1.000 57.275 56.287 -0.021 0.000 1.141 128 K CB 0.346 32.848 32.500 0.003 0.000 0.857 128 K HN 0.731 nan 8.250 nan 0.000 0.514 129 S N -1.086 114.568 115.700 -0.075 0.000 2.656 129 S HA 0.424 4.894 4.470 -0.000 0.000 0.273 129 S C -0.626 173.842 174.600 -0.219 0.000 1.168 129 S CA -0.984 57.092 58.200 -0.208 0.000 0.817 129 S CB 1.536 64.507 63.200 -0.382 0.000 1.146 129 S HN 0.086 nan 8.310 nan 0.000 0.475 130 c N 1.584 120.046 118.600 -0.230 0.000 2.355 130 c HA 0.808 5.378 4.570 -0.000 0.000 0.332 130 c C -1.089 173.030 174.090 0.048 0.000 1.255 130 c CA -0.545 55.798 56.329 0.024 0.000 1.792 130 c CB -0.705 41.843 42.510 0.063 0.000 2.300 130 c HN 0.775 nan 8.230 nan 0.000 0.515 131 Y N 1.774 122.355 120.300 0.467 0.000 2.485 131 Y HA 0.673 5.222 4.550 -0.000 0.000 0.345 131 Y C -0.081 175.824 175.900 0.008 0.000 0.998 131 Y CA -1.076 57.182 58.100 0.263 0.000 1.059 131 Y CB 0.948 39.551 38.460 0.238 0.000 1.234 131 Y HN 0.451 nan 8.280 nan 0.000 0.461 132 L N 4.116 125.076 121.223 -0.439 0.000 2.319 132 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 132 L C -1.653 174.989 176.870 -0.381 0.000 1.005 132 L CA -0.745 53.695 54.840 -0.667 0.000 0.828 132 L CB 0.552 41.637 42.059 -1.623 0.000 1.227 132 L HN 0.600 nan 8.230 nan 0.000 0.415 133 F N 3.005 122.837 119.950 -0.196 0.000 2.439 133 F HA 0.112 4.639 4.527 -0.000 0.000 0.356 133 F C 1.174 176.882 175.800 -0.153 0.000 1.161 133 F CA 0.124 57.990 58.000 -0.222 0.000 1.151 133 F CB 0.941 39.814 39.000 -0.211 0.000 1.222 133 F HN 0.405 nan 8.300 nan 0.000 0.558 134 S N 4.916 120.544 115.700 -0.119 0.000 2.485 134 S HA 0.288 4.758 4.470 -0.000 0.000 0.312 134 S C -0.136 174.246 174.600 -0.365 0.000 1.102 134 S CA -0.610 57.520 58.200 -0.116 0.000 1.066 134 S CB -0.654 62.507 63.200 -0.066 0.000 1.102 134 S HN 0.345 nan 8.310 nan 0.000 0.519 135 F N 3.928 123.689 119.950 -0.315 0.000 2.661 135 F HA 0.370 4.898 4.527 0.000 0.000 0.356 135 F C 1.067 176.181 175.800 -1.143 0.000 1.244 135 F CA -0.217 57.277 58.000 -0.844 0.000 1.290 135 F CB -0.146 38.682 39.000 -0.288 0.000 1.677 135 F HN 0.388 nan 8.300 nan 0.000 0.649 136 S N 0.439 115.415 115.700 -1.207 0.000 2.592 136 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 136 S C -0.105 174.282 174.600 -0.354 0.000 1.169 136 S CA -0.768 57.073 58.200 -0.598 0.000 0.958 136 S CB 0.927 63.928 63.200 -0.332 0.000 1.095 136 S HN 0.596 nan 8.310 nan 0.000 0.471 137 G N 3.244 112.032 108.800 -0.020 0.000 2.378 137 G HA2 0.453 4.413 3.960 -0.000 0.000 0.255 137 G HA3 0.453 4.413 3.960 -0.000 0.000 0.255 137 G C -0.361 174.599 174.900 0.100 0.000 1.270 137 G CA 0.007 45.206 45.100 0.165 0.000 0.876 137 G HN 0.599 nan 8.290 nan 0.000 0.521 138 N N -0.502 118.310 118.700 0.186 0.000 2.710 138 N HA 0.330 5.070 4.740 -0.000 0.000 0.257 138 N C 0.207 175.926 175.510 0.348 0.000 1.327 138 N CA -0.262 52.899 53.050 0.185 0.000 0.861 138 N CB 1.806 40.344 38.487 0.086 0.000 1.532 138 N HN 0.614 nan 8.380 nan 0.000 0.499 139 S N 0.116 115.968 115.700 0.254 0.000 2.580 139 S HA 0.010 4.480 4.470 -0.000 0.000 0.261 139 S C 1.243 175.780 174.600 -0.105 0.000 1.366 139 S CA -0.152 58.185 58.200 0.230 0.000 0.996 139 S CB 0.462 63.780 63.200 0.197 0.000 0.902 139 S HN 0.753 nan 8.310 nan 0.000 0.566 140 W N 0.886 121.598 121.300 -0.980 0.000 2.355 140 W HA -0.097 4.563 4.660 0.000 0.000 0.309 140 W C 1.854 178.025 176.519 -0.581 0.000 1.206 140 W CA 1.374 57.843 57.345 -1.461 0.000 1.284 140 W CB -0.688 27.626 29.460 -1.910 0.000 1.145 140 W HN 0.878 nan 8.180 nan 0.000 0.502 141 Y N -0.060 120.224 120.300 -0.028 0.000 2.069 141 Y HA -0.281 4.269 4.550 -0.000 0.000 0.278 141 Y C 2.755 178.577 175.900 -0.130 0.000 1.175 141 Y CA 1.269 59.358 58.100 -0.018 0.000 1.134 141 Y CB -1.264 37.238 38.460 0.070 0.000 0.965 141 Y HN 0.060 nan 8.280 nan 0.000 0.498 142 G N -1.051 107.802 108.800 0.088 0.000 2.408 142 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 142 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 142 G C 1.781 176.671 174.900 -0.016 0.000 1.150 142 G CA 1.108 46.234 45.100 0.043 0.000 0.776 142 G HN 0.347 nan 8.290 nan 0.000 0.542 143 S N 0.092 115.730 115.700 -0.103 0.000 2.382 143 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 143 S C 2.122 176.608 174.600 -0.191 0.000 1.027 143 S CA 1.411 59.551 58.200 -0.100 0.000 0.991 143 S CB -0.175 62.964 63.200 -0.102 0.000 0.823 143 S HN 0.512 nan 8.310 nan 0.000 0.469 144 K N 1.153 121.294 120.400 -0.432 0.000 2.057 144 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 144 K C 2.288 178.804 176.600 -0.140 0.000 1.049 144 K CA 1.085 57.126 56.287 -0.410 0.000 0.931 144 K CB -0.056 32.046 32.500 -0.664 0.000 0.714 144 K HN 0.220 nan 8.250 nan 0.000 0.440 145 R N -0.879 119.584 120.500 -0.062 0.000 2.075 145 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 145 R C 2.454 178.785 176.300 0.052 0.000 1.126 145 R CA 1.651 57.758 56.100 0.012 0.000 0.963 145 R CB -0.585 29.737 30.300 0.037 0.000 0.858 145 R HN 0.398 nan 8.270 nan 0.000 0.435 146 H N 0.316 119.366 119.070 -0.033 0.000 2.352 146 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 146 H C 1.792 177.125 175.328 0.008 0.000 1.097 146 H CA 1.880 57.921 56.048 -0.012 0.000 1.311 146 H CB -0.317 29.430 29.762 -0.025 0.000 1.377 146 H HN 0.162 nan 8.280 nan 0.000 0.504 147 c N -0.657 117.855 118.600 -0.146 0.000 2.440 147 c HA -0.058 4.512 4.570 -0.000 0.000 0.278 147 c C 3.183 177.235 174.090 -0.064 0.000 1.295 147 c CA 1.312 57.542 56.329 -0.165 0.000 1.738 147 c CB -0.991 41.470 42.510 -0.081 0.000 1.987 147 c HN 0.772 nan 8.230 nan 0.000 0.492 148 S N -0.065 115.620 115.700 -0.026 0.000 2.395 148 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 148 S C 1.854 176.457 174.600 0.006 0.000 1.027 148 S CA 1.163 59.371 58.200 0.014 0.000 0.965 148 S CB -0.356 62.861 63.200 0.028 0.000 0.812 148 S HN 0.691 nan 8.310 nan 0.000 0.482 149 Q N 0.092 119.890 119.800 -0.004 0.000 2.197 149 Q HA -0.011 4.329 4.340 -0.000 0.000 0.207 149 Q C 1.437 177.437 176.000 0.001 0.000 0.984 149 Q CA 1.296 57.104 55.803 0.009 0.000 0.869 149 Q CB -0.222 28.535 28.738 0.032 0.000 0.906 149 Q HN 0.537 nan 8.270 nan 0.000 0.426 150 L N -0.925 120.287 121.223 -0.019 0.000 2.653 150 L HA 0.206 4.546 4.340 -0.000 0.000 0.231 150 L C 0.839 177.706 176.870 -0.006 0.000 1.153 150 L CA 0.175 55.025 54.840 0.017 0.000 0.933 150 L CB 0.119 42.233 42.059 0.091 0.000 1.175 150 L HN 0.352 nan 8.230 nan 0.000 0.473 151 G N 0.440 109.234 108.800 -0.010 0.000 2.147 151 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 151 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 151 G C 0.186 175.081 174.900 -0.008 0.000 1.005 151 G CA 0.321 45.408 45.100 -0.022 0.000 0.713 151 G HN 0.550 nan 8.290 nan 0.000 0.515 152 A N -0.425 122.412 122.820 0.029 0.000 2.985 152 A HA 1.051 5.371 4.320 -0.000 0.000 0.248 152 A C -0.093 177.541 177.584 0.084 0.000 1.195 152 A CA 0.184 52.240 52.037 0.031 0.000 0.798 152 A CB 1.048 20.101 19.000 0.089 0.000 1.376 152 A HN 1.561 nan 8.150 nan 0.000 0.574 153 H N -1.604 117.512 119.070 0.076 0.000 2.990 153 H HA 0.589 5.145 4.556 0.000 0.000 0.336 153 H C -1.482 173.888 175.328 0.070 0.000 1.306 153 H CA -0.891 55.198 56.048 0.067 0.000 1.118 153 H CB 0.454 30.276 29.762 0.100 0.000 1.856 153 H HN 0.530 nan 8.280 nan 0.000 0.538 154 L N 1.438 122.789 121.223 0.214 0.000 2.461 154 L HA -0.033 4.307 4.340 -0.000 0.000 0.272 154 L C 0.604 177.706 176.870 0.387 0.000 1.197 154 L CA -0.686 54.264 54.840 0.184 0.000 0.836 154 L CB 0.160 42.286 42.059 0.113 0.000 1.105 154 L HN 0.419 nan 8.230 nan 0.000 0.477 155 L N 4.117 125.502 121.223 0.269 0.000 2.667 155 L HA -0.070 4.270 4.340 -0.000 0.000 0.278 155 L C 0.197 177.336 176.870 0.448 0.000 1.217 155 L CA 0.856 55.885 54.840 0.314 0.000 0.935 155 L CB -0.190 41.997 42.059 0.214 0.000 1.193 155 L HN 0.457 nan 8.230 nan 0.000 0.493 156 K N 6.558 127.153 120.400 0.326 0.000 2.253 156 K HA 0.378 4.698 4.320 -0.000 0.000 0.277 156 K C -0.738 175.720 176.600 -0.237 0.000 1.053 156 K CA -0.504 55.671 56.287 -0.186 0.000 0.892 156 K CB 0.458 32.813 32.500 -0.240 0.000 1.102 156 K HN 0.710 nan 8.250 nan 0.000 0.469 157 I N 5.193 125.511 120.570 -0.420 0.000 2.281 157 I HA 0.029 4.198 4.170 -0.000 0.000 0.293 157 I C 0.004 176.055 176.117 -0.110 0.000 1.085 157 I CA -0.249 61.079 61.300 0.047 0.000 1.257 157 I CB 1.041 39.397 38.000 0.594 0.000 1.430 157 I HN 0.715 nan 8.210 nan 0.000 0.489 158 D N 4.021 124.393 120.400 -0.047 0.000 2.249 158 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 158 D C -0.028 176.280 176.300 0.013 0.000 0.962 158 D CA 0.963 54.919 54.000 -0.074 0.000 0.860 158 D CB 0.210 40.988 40.800 -0.037 0.000 0.955 158 D HN 0.684 nan 8.370 nan 0.000 0.505 159 N N -2.488 116.266 118.700 0.090 0.000 3.116 159 N HA 0.073 4.813 4.740 -0.000 0.000 0.244 159 N C 0.267 175.878 175.510 0.167 0.000 1.485 159 N CA -0.264 52.839 53.050 0.087 0.000 0.884 159 N CB 0.762 39.283 38.487 0.057 0.000 1.415 159 N HN -0.196 nan 8.380 nan 0.000 0.524 160 S N -0.479 115.302 115.700 0.135 0.000 2.406 160 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 160 S C 1.302 176.051 174.600 0.249 0.000 1.020 160 S CA 0.899 59.214 58.200 0.192 0.000 0.965 160 S CB -0.395 62.869 63.200 0.107 0.000 0.798 160 S HN 0.560 nan 8.310 nan 0.000 0.488 161 K N 1.221 121.736 120.400 0.192 0.000 2.032 161 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 161 K C 2.414 179.166 176.600 0.254 0.000 1.048 161 K CA 1.822 58.230 56.287 0.202 0.000 0.927 161 K CB -0.216 32.383 32.500 0.165 0.000 0.712 161 K HN 0.617 nan 8.250 nan 0.000 0.441 162 E N -0.155 120.204 120.200 0.266 0.000 2.152 162 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 162 E C 1.821 178.579 176.600 0.264 0.000 0.983 162 E CA 0.651 57.228 56.400 0.296 0.000 0.818 162 E CB -0.047 29.827 29.700 0.290 0.000 0.758 162 E HN 0.269 nan 8.360 nan 0.000 0.467 163 F N 1.822 121.868 119.950 0.161 0.000 2.102 163 F HA -0.171 4.357 4.527 0.000 0.000 0.298 163 F C 2.200 178.037 175.800 0.062 0.000 1.105 163 F CA 2.037 60.121 58.000 0.140 0.000 1.239 163 F CB -0.152 38.975 39.000 0.213 0.000 0.991 163 F HN 0.024 nan 8.300 nan 0.000 0.474 164 E N -0.326 119.965 120.200 0.151 0.000 2.086 164 E HA -0.329 4.021 4.350 -0.000 0.000 0.200 164 E C 2.172 178.707 176.600 -0.108 0.000 1.012 164 E CA 2.016 58.434 56.400 0.030 0.000 0.812 164 E CB -0.556 29.232 29.700 0.148 0.000 0.743 164 E HN 0.524 nan 8.360 nan 0.000 0.453 165 F N 1.112 120.928 119.950 -0.224 0.000 2.075 165 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 165 F C 1.903 177.485 175.800 -0.363 0.000 1.113 165 F CA 1.286 59.040 58.000 -0.411 0.000 1.218 165 F CB -0.308 38.166 39.000 -0.877 0.000 0.984 165 F HN 0.019 nan 8.300 nan 0.000 0.472 166 I N 1.024 121.152 120.570 -0.737 0.000 2.151 166 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 166 I C 2.561 178.298 176.117 -0.632 0.000 1.080 166 I CA 1.817 62.673 61.300 -0.739 0.000 1.339 166 I CB -1.501 36.232 38.000 -0.445 0.000 1.039 166 I HN 0.357 nan 8.210 nan 0.000 0.409 167 E N 1.228 121.023 120.200 -0.675 0.000 2.110 167 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 167 E C 2.282 178.650 176.600 -0.386 0.000 0.988 167 E CA 1.679 57.726 56.400 -0.589 0.000 0.804 167 E CB 0.059 29.302 29.700 -0.761 0.000 0.745 167 E HN 0.549 nan 8.360 nan 0.000 0.458 168 S N 0.207 115.686 115.700 -0.370 0.000 2.400 168 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 168 S C 1.793 176.208 174.600 -0.308 0.000 1.025 168 S CA 1.119 59.151 58.200 -0.281 0.000 0.993 168 S CB -0.135 62.933 63.200 -0.220 0.000 0.808 168 S HN 0.199 nan 8.310 nan 0.000 0.478 169 Q N 1.023 120.555 119.800 -0.446 0.000 2.204 169 Q HA 0.039 4.379 4.340 -0.000 0.000 0.198 169 Q C 2.606 178.479 176.000 -0.213 0.000 0.946 169 Q CA 1.732 57.281 55.803 -0.424 0.000 0.859 169 Q CB -1.178 27.003 28.738 -0.928 0.000 0.946 169 Q HN 0.919 nan 8.270 nan 0.000 0.474 170 T N -0.893 113.499 114.554 -0.271 0.000 2.951 170 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 170 T C 2.048 176.704 174.700 -0.074 0.000 1.073 170 T CA 1.352 63.354 62.100 -0.164 0.000 1.134 170 T CB -0.216 68.528 68.868 -0.207 0.000 0.884 170 T HN 0.259 nan 8.240 nan 0.000 0.479 171 S N 1.904 117.517 115.700 -0.145 0.000 2.496 171 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 171 S C 2.105 176.631 174.600 -0.123 0.000 0.996 171 S CA 0.500 58.618 58.200 -0.137 0.000 0.927 171 S CB -0.536 62.581 63.200 -0.138 0.000 0.774 171 S HN 0.689 nan 8.310 nan 0.000 0.524 172 S N 0.645 116.258 115.700 -0.144 0.000 2.593 172 S HA 0.128 4.598 4.470 -0.000 0.000 0.217 172 S C 0.428 174.796 174.600 -0.386 0.000 0.966 172 S CA -0.333 57.724 58.200 -0.238 0.000 0.914 172 S CB -0.537 62.497 63.200 -0.277 0.000 0.776 172 S HN 0.667 nan 8.310 nan 0.000 0.523 173 H N 1.139 120.226 119.070 0.028 0.000 2.429 173 H HA 0.397 4.953 4.556 -0.000 0.000 0.237 173 H C 0.580 175.987 175.328 0.131 0.000 1.378 173 H CA -0.562 55.587 56.048 0.168 0.000 1.170 173 H CB 0.327 30.358 29.762 0.447 0.000 1.671 173 H HN 0.133 nan 8.280 nan 0.000 0.541 174 R N 0.887 121.428 120.500 0.068 0.000 2.127 174 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 174 R C 2.087 178.458 176.300 0.119 0.000 1.134 174 R CA 0.704 56.817 56.100 0.021 0.000 0.975 174 R CB -0.355 29.933 30.300 -0.020 0.000 0.865 174 R HN 0.578 nan 8.270 nan 0.000 0.447 175 I N -1.273 119.328 120.570 0.052 0.000 2.700 175 I HA -0.144 4.026 4.170 -0.000 0.000 0.261 175 I C -0.430 175.575 176.117 -0.187 0.000 1.219 175 I CA 0.825 62.105 61.300 -0.035 0.000 1.463 175 I CB -0.375 37.608 38.000 -0.028 0.000 1.092 175 I HN -0.053 nan 8.210 nan 0.000 0.452 176 N N 1.078 119.653 118.700 -0.209 0.000 2.335 176 N HA 0.740 5.480 4.740 -0.000 0.000 0.304 176 N C -0.923 174.230 175.510 -0.596 0.000 1.135 176 N CA -0.589 52.074 53.050 -0.646 0.000 0.817 176 N CB 1.792 39.757 38.487 -0.870 0.000 1.294 176 N HN 0.252 nan 8.380 nan 0.000 0.497 177 A N 0.724 122.909 122.820 -1.058 0.000 2.356 177 A HA 0.803 5.123 4.320 -0.000 0.000 0.323 177 A C -1.591 175.275 177.584 -1.198 0.000 1.119 177 A CA -0.540 50.846 52.037 -1.085 0.000 0.790 177 A CB 0.521 18.300 19.000 -2.034 0.000 1.273 177 A HN 0.591 nan 8.150 nan 0.000 0.452 178 F N 0.301 119.928 119.950 -0.538 0.000 2.553 178 F HA 0.362 4.889 4.527 -0.000 0.000 0.335 178 F C -0.399 175.402 175.800 0.002 0.000 1.148 178 F CA -0.317 57.534 58.000 -0.250 0.000 0.963 178 F CB 1.135 40.026 39.000 -0.182 0.000 1.217 178 F HN 0.682 nan 8.300 nan 0.000 0.441 179 W N 5.387 126.833 121.300 0.244 0.000 2.293 179 W HA 0.368 5.028 4.660 -0.000 0.000 0.342 179 W C 0.444 177.129 176.519 0.278 0.000 1.274 179 W CA -0.396 57.162 57.345 0.355 0.000 1.290 179 W CB 0.427 30.067 29.460 0.300 0.000 1.176 179 W HN 0.378 nan 8.180 nan 0.000 0.570 180 I N -0.553 120.417 120.570 0.667 0.000 3.294 180 I HA 0.751 4.921 4.170 -0.000 0.000 0.311 180 I C 1.052 177.532 176.117 0.606 0.000 1.111 180 I CA -1.193 60.407 61.300 0.500 0.000 0.976 180 I CB 1.443 39.697 38.000 0.424 0.000 1.260 180 I HN 0.494 nan 8.210 nan 0.000 0.474 181 G N 1.404 110.576 108.800 0.619 0.000 3.026 181 G HA2 0.173 4.133 3.960 -0.000 0.000 0.208 181 G HA3 0.173 4.133 3.960 -0.000 0.000 0.208 181 G C 0.115 175.334 174.900 0.532 0.000 1.169 181 G CA 0.037 45.524 45.100 0.645 0.000 0.788 181 G HN 0.367 nan 8.290 nan 0.000 0.533 182 L N 2.409 123.716 121.223 0.140 0.000 2.305 182 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 182 L C 0.281 176.884 176.870 -0.446 0.000 1.085 182 L CA -0.236 54.313 54.840 -0.484 0.000 0.813 182 L CB 1.307 42.734 42.059 -1.054 0.000 1.157 182 L HN 0.158 nan 8.230 nan 0.000 0.436 183 S N 4.539 119.894 115.700 -0.574 0.000 2.752 183 S HA 0.907 5.377 4.470 -0.000 0.000 0.284 183 S C -1.048 173.136 174.600 -0.694 0.000 1.189 183 S CA -1.073 56.769 58.200 -0.598 0.000 0.835 183 S CB 1.827 64.416 63.200 -1.019 0.000 1.192 183 S HN 0.801 nan 8.310 nan 0.000 0.506 184 R N -0.263 119.902 120.500 -0.559 0.000 2.604 184 R HA 0.528 4.868 4.340 -0.000 0.000 0.270 184 R C -0.563 175.652 176.300 -0.143 0.000 1.052 184 R CA -0.894 54.971 56.100 -0.391 0.000 0.902 184 R CB 0.495 30.376 30.300 -0.699 0.000 1.233 184 R HN 0.473 nan 8.270 nan 0.000 0.455 185 N N 0.794 119.564 118.700 0.116 0.000 2.166 185 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 185 N C -0.235 175.255 175.510 -0.034 0.000 1.019 185 N CA 1.695 54.789 53.050 0.074 0.000 0.856 185 N CB -0.135 38.404 38.487 0.086 0.000 0.993 185 N HN 0.720 nan 8.380 nan 0.000 0.426 186 Q N -3.057 116.681 119.800 -0.103 0.000 2.738 186 Q HA 0.460 4.800 4.340 -0.000 0.000 0.301 186 Q C 0.109 175.988 176.000 -0.202 0.000 0.901 186 Q CA -0.719 55.011 55.803 -0.121 0.000 0.756 186 Q CB 0.549 29.242 28.738 -0.076 0.000 1.463 186 Q HN -0.277 nan 8.270 nan 0.000 0.432 187 S N -0.191 115.407 115.700 -0.170 0.000 2.382 187 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 187 S C 0.850 175.317 174.600 -0.222 0.000 1.027 187 S CA 1.665 59.744 58.200 -0.202 0.000 0.991 187 S CB -0.176 62.952 63.200 -0.120 0.000 0.823 187 S HN 0.585 nan 8.310 nan 0.000 0.469 188 E N 0.705 120.806 120.200 -0.166 0.000 2.482 188 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 188 E C 1.014 177.509 176.600 -0.175 0.000 1.047 188 E CA -0.058 56.254 56.400 -0.146 0.000 0.869 188 E CB 0.075 29.718 29.700 -0.096 0.000 0.836 188 E HN 0.395 nan 8.360 nan 0.000 0.520 189 G N 2.885 111.553 108.800 -0.221 0.000 2.448 189 G HA2 0.270 4.230 3.960 -0.000 0.000 0.285 189 G HA3 0.270 4.230 3.960 -0.000 0.000 0.285 189 G C -2.373 172.349 174.900 -0.296 0.000 1.176 189 G CA -1.064 43.917 45.100 -0.198 0.000 0.852 189 G HN -0.095 nan 8.290 nan 0.000 0.530 190 P HA 0.068 nan 4.420 nan 0.000 0.271 190 P C -0.571 176.642 177.300 -0.146 0.000 1.218 190 P CA -0.368 62.648 63.100 -0.141 0.000 0.780 190 P CB 0.829 32.529 31.700 -0.000 0.000 0.901 191 W N 2.831 124.073 121.300 -0.096 0.000 2.181 191 W HA 0.295 4.955 4.660 -0.000 0.000 0.335 191 W C 0.366 176.809 176.519 -0.126 0.000 1.310 191 W CA -0.224 56.947 57.345 -0.291 0.000 1.226 191 W CB 0.129 29.254 29.460 -0.557 0.000 1.155 191 W HN 0.265 nan 8.180 nan 0.000 0.565 192 F N 0.400 120.380 119.950 0.050 0.000 2.601 192 F HA 0.629 5.156 4.527 -0.000 0.000 0.309 192 F C -0.842 174.936 175.800 -0.037 0.000 1.089 192 F CA -2.553 55.465 58.000 0.030 0.000 0.940 192 F CB 0.421 39.477 39.000 0.094 0.000 1.273 192 F HN 0.273 nan 8.300 nan 0.000 0.450 193 W N 2.243 123.785 121.300 0.404 0.000 2.049 193 W HA 0.329 4.989 4.660 -0.000 0.000 0.356 193 W C 1.634 178.401 176.519 0.413 0.000 1.323 193 W CA -0.267 57.282 57.345 0.339 0.000 1.336 193 W CB 0.416 30.053 29.460 0.296 0.000 1.176 193 W HN 0.676 nan 8.180 nan 0.000 0.623 194 E N 0.742 121.311 120.200 0.615 0.000 2.085 194 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 194 E C 1.555 178.359 176.600 0.340 0.000 0.994 194 E CA 1.749 58.423 56.400 0.458 0.000 0.801 194 E CB -0.284 29.626 29.700 0.349 0.000 0.743 194 E HN 0.539 nan 8.360 nan 0.000 0.453 195 D N -0.808 119.743 120.400 0.252 0.000 2.392 195 D HA -0.063 4.577 4.640 -0.000 0.000 0.228 195 D C 1.312 177.725 176.300 0.188 0.000 1.003 195 D CA 0.975 55.072 54.000 0.160 0.000 0.917 195 D CB -0.070 40.776 40.800 0.076 0.000 0.890 195 D HN 0.294 nan 8.370 nan 0.000 0.532 196 G N 0.399 109.369 108.800 0.284 0.000 2.199 196 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 196 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 196 G C 0.414 175.457 174.900 0.238 0.000 0.982 196 G CA 0.482 45.688 45.100 0.177 0.000 0.632 196 G HN 0.862 nan 8.290 nan 0.000 0.529 197 S N 0.434 116.330 115.700 0.327 0.000 2.568 197 S HA 0.675 5.145 4.470 -0.000 0.000 0.282 197 S C 0.830 175.708 174.600 0.464 0.000 1.338 197 S CA 0.642 59.053 58.200 0.352 0.000 1.045 197 S CB 1.656 65.060 63.200 0.340 0.000 0.873 197 S HN 1.943 nan 8.310 nan 0.000 0.516 198 A N 2.550 125.593 122.820 0.372 0.000 2.366 198 A HA 0.528 4.848 4.320 -0.000 0.000 0.249 198 A C -0.262 177.520 177.584 0.330 0.000 1.084 198 A CA -0.676 51.517 52.037 0.260 0.000 0.794 198 A CB -0.032 19.009 19.000 0.068 0.000 1.034 198 A HN 0.993 nan 8.150 nan 0.000 0.491 199 F N 0.623 120.553 119.950 -0.034 0.000 2.394 199 F HA 0.651 5.178 4.527 -0.000 0.000 0.340 199 F C -1.146 174.451 175.800 -0.339 0.000 1.105 199 F CA -0.541 57.460 58.000 0.002 0.000 1.124 199 F CB 0.641 39.582 39.000 -0.099 0.000 1.145 199 F HN 0.391 nan 8.300 nan 0.000 0.505 200 F N 6.072 125.613 119.950 -0.682 0.000 2.507 200 F HA 0.376 4.903 4.527 -0.000 0.000 0.325 200 F C -1.884 173.131 175.800 -1.307 0.000 1.116 200 F CA -2.314 55.208 58.000 -0.797 0.000 0.930 200 F CB 1.556 40.369 39.000 -0.311 0.000 1.146 200 F HN 0.309 nan 8.300 nan 0.000 0.447 201 P HA 0.035 nan 4.420 nan 0.000 0.228 201 P C -0.102 177.022 177.300 -0.292 0.000 1.748 201 P CA 0.159 62.946 63.100 -0.522 0.000 0.909 201 P CB -0.405 31.182 31.700 -0.189 0.000 1.882 202 N N -1.368 117.162 118.700 -0.284 0.000 2.446 202 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 202 N C 1.013 176.422 175.510 -0.168 0.000 1.054 202 N CA 0.789 53.739 53.050 -0.166 0.000 0.905 202 N CB -0.359 38.059 38.487 -0.115 0.000 0.973 202 N HN -0.030 nan 8.380 nan 0.000 0.448 203 S N -1.475 114.064 115.700 -0.268 0.000 2.830 203 S HA 0.355 4.825 4.470 -0.000 0.000 0.249 203 S C -0.289 174.080 174.600 -0.385 0.000 1.084 203 S CA -0.333 57.720 58.200 -0.245 0.000 0.852 203 S CB 0.340 63.534 63.200 -0.011 0.000 0.802 203 S HN 0.443 nan 8.310 nan 0.000 0.481 204 F N 0.642 120.472 119.950 -0.200 0.000 2.711 204 F HA 0.866 5.393 4.527 0.000 0.000 0.313 204 F C -1.105 174.724 175.800 0.049 0.000 1.141 204 F CA -1.378 56.506 58.000 -0.193 0.000 0.941 204 F CB 0.944 39.825 39.000 -0.198 0.000 1.349 204 F HN -0.215 nan 8.300 nan 0.000 0.464 205 Q N 0.970 120.921 119.800 0.252 0.000 2.345 205 Q HA 0.640 4.980 4.340 -0.000 0.000 0.268 205 Q C -1.551 174.592 176.000 0.239 0.000 1.054 205 Q CA -0.974 54.981 55.803 0.253 0.000 0.835 205 Q CB 2.257 31.070 28.738 0.126 0.000 1.339 205 Q HN 0.715 nan 8.270 nan 0.000 0.447 206 V N 4.678 124.658 119.914 0.110 0.000 2.446 206 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 206 V C 0.272 176.320 176.094 -0.077 0.000 1.030 206 V CA -0.054 62.174 62.300 -0.119 0.000 1.033 206 V CB 0.189 31.739 31.823 -0.454 0.000 0.993 206 V HN 0.619 nan 8.190 nan 0.000 0.477 207 R N 4.059 124.445 120.500 -0.191 0.000 2.267 207 R HA 0.179 4.519 4.340 -0.000 0.000 0.319 207 R C 0.444 176.743 176.300 -0.002 0.000 1.067 207 R CA -0.341 55.676 56.100 -0.137 0.000 0.936 207 R CB 0.397 30.497 30.300 -0.333 0.000 1.006 207 R HN 0.681 nan 8.270 nan 0.000 0.452 208 N N 2.189 120.915 118.700 0.044 0.000 2.423 208 N HA -0.051 4.689 4.740 -0.000 0.000 0.275 208 N C 0.381 175.924 175.510 0.055 0.000 1.283 208 N CA -0.058 53.021 53.050 0.049 0.000 0.932 208 N CB 0.936 39.438 38.487 0.024 0.000 1.185 208 N HN 0.666 nan 8.380 nan 0.000 0.483 209 A N 3.973 126.826 122.820 0.055 0.000 2.081 209 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 209 A C 0.851 178.361 177.584 -0.124 0.000 1.158 209 A CA 0.012 52.064 52.037 0.026 0.000 0.724 209 A CB 0.049 19.056 19.000 0.011 0.000 0.826 209 A HN 0.489 nan 8.150 nan 0.000 0.463 210 V N 1.923 121.629 119.914 -0.346 0.000 2.703 210 V HA -0.088 4.032 4.120 -0.000 0.000 0.300 210 V C -0.971 174.986 176.094 -0.228 0.000 1.063 210 V CA 0.138 62.102 62.300 -0.559 0.000 1.240 210 V CB -0.330 31.140 31.823 -0.588 0.000 0.845 210 V HN 0.408 nan 8.190 nan 0.000 0.476 211 P HA -0.077 nan 4.420 nan 0.000 0.213 211 P C 0.766 178.027 177.300 -0.065 0.000 1.170 211 P CA 1.191 64.249 63.100 -0.071 0.000 0.893 211 P CB 0.331 32.011 31.700 -0.034 0.000 0.784 212 Q N -1.755 118.006 119.800 -0.064 0.000 3.079 212 Q HA 0.276 4.615 4.340 -0.000 0.000 0.206 212 Q C -0.230 175.732 176.000 -0.062 0.000 1.168 212 Q CA -0.684 55.089 55.803 -0.049 0.000 0.338 212 Q CB -0.124 28.599 28.738 -0.026 0.000 5.762 212 Q HN -0.189 nan 8.270 nan 0.000 0.302 213 E N 0.724 120.901 120.200 -0.038 0.000 2.331 213 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 213 E C -1.388 175.201 176.600 -0.019 0.000 1.036 213 E CA -0.010 56.370 56.400 -0.033 0.000 0.864 213 E CB 1.461 31.150 29.700 -0.019 0.000 1.035 213 E HN 0.338 nan 8.360 nan 0.000 0.408 214 S N 2.811 118.500 115.700 -0.017 0.000 2.578 214 S HA 0.299 4.769 4.470 -0.000 0.000 0.285 214 S C -0.690 173.931 174.600 0.034 0.000 1.126 214 S CA -0.630 57.596 58.200 0.043 0.000 0.878 214 S CB 0.114 63.399 63.200 0.142 0.000 1.091 214 S HN 0.444 nan 8.310 nan 0.000 0.450 215 L N 4.318 125.565 121.223 0.041 0.000 2.766 215 L HA 0.402 4.742 4.340 -0.000 0.000 0.242 215 L C 0.895 177.774 176.870 0.015 0.000 1.136 215 L CA 0.106 54.951 54.840 0.009 0.000 0.933 215 L CB -0.010 42.045 42.059 -0.007 0.000 1.241 215 L HN 0.580 nan 8.230 nan 0.000 0.522 216 L N -1.429 119.833 121.223 0.065 0.000 2.664 216 L HA 0.129 4.469 4.340 -0.000 0.000 0.233 216 L C 0.465 177.294 176.870 -0.067 0.000 1.113 216 L CA -0.064 54.773 54.840 -0.004 0.000 0.896 216 L CB -0.047 41.993 42.059 -0.032 0.000 1.163 216 L HN 0.249 nan 8.230 nan 0.000 0.497 217 H N 1.058 120.091 119.070 -0.061 0.000 2.966 217 H HA 0.126 4.682 4.556 -0.000 0.000 0.217 217 H C 0.478 175.794 175.328 -0.020 0.000 1.906 217 H CA -0.022 55.996 56.048 -0.049 0.000 1.351 217 H CB -0.446 29.294 29.762 -0.035 0.000 1.722 217 H HN 0.116 nan 8.280 nan 0.000 0.562 218 N N 0.052 118.722 118.700 -0.050 0.000 2.204 218 N HA 0.097 4.837 4.740 -0.000 0.000 0.219 218 N C -0.695 174.720 175.510 -0.159 0.000 1.151 218 N CA 0.145 53.131 53.050 -0.107 0.000 0.867 218 N CB 0.679 39.048 38.487 -0.198 0.000 1.043 218 N HN 0.259 nan 8.380 nan 0.000 0.516 219 c N 0.177 118.644 118.600 -0.222 0.000 2.802 219 c HA 0.628 5.198 4.570 -0.000 0.000 0.307 219 c C 0.035 174.024 174.090 -0.168 0.000 1.222 219 c CA -0.753 55.241 56.329 -0.559 0.000 1.580 219 c CB 2.314 44.180 42.510 -1.074 0.000 2.119 219 c HN -0.058 nan 8.230 nan 0.000 0.479 220 V N 2.527 122.349 119.914 -0.153 0.000 2.495 220 V HA 0.631 4.751 4.120 -0.000 0.000 0.298 220 V C -0.684 175.639 176.094 0.382 0.000 1.031 220 V CA -0.240 62.001 62.300 -0.100 0.000 0.871 220 V CB 1.302 32.812 31.823 -0.522 0.000 0.988 220 V HN 0.957 nan 8.190 nan 0.000 0.432 221 W N 5.474 126.843 121.300 0.116 0.000 2.736 221 W HA 0.846 5.506 4.660 0.000 0.000 0.355 221 W C -1.228 175.305 176.519 0.024 0.000 1.102 221 W CA -2.348 55.029 57.345 0.054 0.000 1.164 221 W CB 1.021 30.294 29.460 -0.312 0.000 1.422 221 W HN 0.546 nan 8.180 nan 0.000 0.572 222 I N 2.758 123.560 120.570 0.387 0.000 2.412 222 I HA 0.354 4.523 4.170 -0.000 0.000 0.296 222 I C -0.898 175.392 176.117 0.289 0.000 0.987 222 I CA -0.779 60.686 61.300 0.275 0.000 1.180 222 I CB 1.027 39.071 38.000 0.073 0.000 1.340 222 I HN 0.667 nan 8.210 nan 0.000 0.455 223 H N 6.758 125.983 119.070 0.257 0.000 2.823 223 H HA 0.394 4.950 4.556 -0.000 0.000 0.332 223 H C 0.290 175.713 175.328 0.160 0.000 0.980 223 H CA 0.395 56.526 56.048 0.138 0.000 1.286 223 H CB 1.346 31.181 29.762 0.121 0.000 1.541 223 H HN 0.964 nan 8.280 nan 0.000 0.521 224 G N 3.540 112.109 108.800 -0.385 0.000 2.557 224 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.292 224 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.292 224 G C 0.701 175.526 174.900 -0.126 0.000 1.162 224 G CA 0.798 45.712 45.100 -0.311 0.000 0.964 224 G HN 1.032 nan 8.290 nan 0.000 0.541 225 S N 0.641 116.325 115.700 -0.027 0.000 2.601 225 S HA 0.600 5.070 4.470 -0.000 0.000 0.244 225 S C 0.156 174.880 174.600 0.207 0.000 1.001 225 S CA 0.733 58.983 58.200 0.083 0.000 0.984 225 S CB 0.657 63.920 63.200 0.105 0.000 0.842 225 S HN 0.741 nan 8.310 nan 0.000 0.474 226 E N 0.428 120.719 120.200 0.152 0.000 2.312 226 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 226 E C -1.536 175.046 176.600 -0.030 0.000 0.894 226 E CA -1.044 55.383 56.400 0.045 0.000 0.773 226 E CB 2.508 32.192 29.700 -0.026 0.000 1.241 226 E HN 0.104 nan 8.360 nan 0.000 0.432 227 V N 2.556 122.290 119.914 -0.301 0.000 2.495 227 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 227 V C -1.239 174.562 176.094 -0.489 0.000 1.031 227 V CA -0.681 61.448 62.300 -0.284 0.000 0.871 227 V CB 0.472 32.019 31.823 -0.461 0.000 0.988 227 V HN 0.571 nan 8.190 nan 0.000 0.432 228 Y N 2.919 123.165 120.300 -0.090 0.000 2.499 228 Y HA 0.504 5.054 4.550 -0.000 0.000 0.347 228 Y C 0.364 176.061 175.900 -0.340 0.000 0.987 228 Y CA -1.239 56.744 58.100 -0.194 0.000 1.044 228 Y CB 1.713 40.045 38.460 -0.213 0.000 1.245 228 Y HN 0.717 nan 8.280 nan 0.000 0.461 229 N N 2.246 120.890 118.700 -0.093 0.000 2.518 229 N HA 0.331 5.071 4.740 -0.000 0.000 0.283 229 N C -0.944 174.517 175.510 -0.081 0.000 1.119 229 N CA -0.457 52.548 53.050 -0.075 0.000 0.983 229 N CB 1.382 39.987 38.487 0.197 0.000 1.139 229 N HN 0.587 nan 8.380 nan 0.000 0.465 230 Q N 0.734 120.441 119.800 -0.156 0.000 2.511 230 Q HA 0.455 4.795 4.340 -0.000 0.000 0.289 230 Q C -0.321 175.512 176.000 -0.279 0.000 1.021 230 Q CA -0.659 54.938 55.803 -0.343 0.000 0.785 230 Q CB 2.205 30.408 28.738 -0.892 0.000 1.472 230 Q HN 0.637 nan 8.270 nan 0.000 0.411 231 I N 1.143 121.448 120.570 -0.442 0.000 2.618 231 I HA -0.067 4.103 4.170 -0.000 0.000 0.284 231 I C 1.382 177.465 176.117 -0.055 0.000 1.146 231 I CA -0.207 60.910 61.300 -0.305 0.000 1.425 231 I CB 0.525 38.339 38.000 -0.309 0.000 1.383 231 I HN 0.663 nan 8.210 nan 0.000 0.562 232 c N 4.048 122.522 118.600 -0.211 0.000 2.411 232 c HA -0.143 4.427 4.570 -0.000 0.000 0.279 232 c C 2.279 176.163 174.090 -0.342 0.000 1.288 232 c CA 1.082 57.109 56.329 -0.503 0.000 1.764 232 c CB -1.404 40.599 42.510 -0.846 0.000 1.974 232 c HN 0.938 nan 8.230 nan 0.000 0.498 233 N N 0.556 119.246 118.700 -0.016 0.000 2.383 233 N HA -0.044 4.696 4.740 -0.000 0.000 0.192 233 N C -0.022 175.616 175.510 0.214 0.000 1.141 233 N CA 0.380 53.528 53.050 0.163 0.000 0.851 233 N CB -0.701 37.924 38.487 0.229 0.000 0.976 233 N HN 0.363 nan 8.380 nan 0.000 0.465 234 T N 0.645 115.379 114.554 0.301 0.000 2.918 234 T HA 0.088 4.438 4.350 -0.000 0.000 0.302 234 T C 0.149 175.155 174.700 0.510 0.000 1.045 234 T CA -0.345 61.973 62.100 0.364 0.000 1.114 234 T CB 1.024 70.096 68.868 0.341 0.000 0.965 234 T HN 0.271 nan 8.240 nan 0.000 0.540 235 S N 2.069 117.958 115.700 0.314 0.000 2.489 235 S HA 0.541 5.011 4.470 -0.000 0.000 0.277 235 S C -0.191 174.482 174.600 0.122 0.000 1.230 235 S CA -0.435 57.922 58.200 0.261 0.000 1.053 235 S CB 0.342 63.626 63.200 0.139 0.000 0.955 235 S HN 0.696 nan 8.310 nan 0.000 0.488 236 S N 2.998 118.773 115.700 0.125 0.000 2.656 236 S HA 0.537 5.007 4.470 -0.000 0.000 0.273 236 S C -1.265 173.337 174.600 0.004 0.000 1.168 236 S CA -0.762 57.253 58.200 -0.309 0.000 0.817 236 S CB 0.564 63.156 63.200 -1.013 0.000 1.146 236 S HN 0.768 nan 8.310 nan 0.000 0.475 237 Y N 1.111 121.082 120.300 -0.548 0.000 2.286 237 Y HA 0.541 5.091 4.550 -0.000 0.000 0.347 237 Y C 1.053 176.833 175.900 -0.199 0.000 1.351 237 Y CA -0.173 57.649 58.100 -0.464 0.000 1.640 237 Y CB 1.032 38.925 38.460 -0.945 0.000 1.560 237 Y HN 0.794 nan 8.280 nan 0.000 0.574 238 S N -0.367 115.418 115.700 0.141 0.000 2.588 238 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 238 S C -1.526 173.127 174.600 0.088 0.000 1.157 238 S CA -0.944 57.387 58.200 0.217 0.000 0.824 238 S CB 1.508 64.834 63.200 0.209 0.000 1.126 238 S HN 0.496 nan 8.310 nan 0.000 0.464 239 I N 0.888 121.444 120.570 -0.024 0.000 2.498 239 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 239 I C -0.734 175.286 176.117 -0.162 0.000 1.032 239 I CA -0.567 60.552 61.300 -0.301 0.000 1.073 239 I CB 1.869 39.537 38.000 -0.553 0.000 1.251 239 I HN 0.723 nan 8.210 nan 0.000 0.426 240 c N 4.050 122.506 118.600 -0.240 0.000 2.391 240 c HA 0.573 5.143 4.570 -0.000 0.000 0.339 240 c C 0.108 174.125 174.090 -0.121 0.000 1.205 240 c CA -0.454 55.762 56.329 -0.187 0.000 1.937 240 c CB 1.244 43.591 42.510 -0.271 0.000 2.341 240 c HN 0.741 nan 8.230 nan 0.000 0.516 241 E N 1.541 121.614 120.200 -0.211 0.000 2.248 241 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 241 E C -1.280 175.104 176.600 -0.359 0.000 0.877 241 E CA -0.487 55.741 56.400 -0.286 0.000 0.759 241 E CB 1.269 30.815 29.700 -0.256 0.000 1.182 241 E HN 0.650 nan 8.360 nan 0.000 0.418 242 K N 3.288 123.590 120.400 -0.164 0.000 2.545 242 K HA 0.229 4.549 4.320 -0.000 0.000 0.252 242 K C -1.263 175.247 176.600 -0.150 0.000 0.948 242 K CA -0.671 55.521 56.287 -0.158 0.000 0.827 242 K CB 1.389 33.726 32.500 -0.270 0.000 1.128 242 K HN 0.431 nan 8.250 nan 0.000 0.429 243 E N 3.085 123.254 120.200 -0.052 0.000 2.376 243 E HA 0.009 4.359 4.350 -0.000 0.000 0.266 243 E C 0.804 177.359 176.600 -0.075 0.000 1.009 243 E CA 0.179 56.550 56.400 -0.047 0.000 0.902 243 E CB 0.652 30.361 29.700 0.015 0.000 0.972 243 E HN 0.525 nan 8.360 nan 0.000 0.439 244 L N 1.832 123.008 121.223 -0.078 0.000 2.362 244 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 244 L C 1.146 177.983 176.870 -0.053 0.000 1.134 244 L CA 1.351 56.147 54.840 -0.074 0.000 0.807 244 L CB -0.576 41.443 42.059 -0.066 0.000 0.927 244 L HN 0.595 nan 8.230 nan 0.000 0.447 245 K N 0.000 120.376 120.400 -0.039 0.000 2.780 245 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 245 K CA 0.000 nan 56.287 nan 0.000 0.838 245 K CB 0.000 nan 32.500 nan 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543