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 3imp_1_D DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 119 G C 0.000 174.824 174.900 -0.127 0.000 0.946 119 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 120 I N 2.166 122.620 120.570 -0.192 0.000 2.337 120 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 120 I C -0.446 175.555 176.117 -0.193 0.000 1.046 120 I CA -0.325 60.783 61.300 -0.319 0.000 1.324 120 I CB 1.119 38.846 38.000 -0.455 0.000 1.409 120 I HN 0.166 nan 8.210 nan 0.000 0.494 121 D N 8.400 128.719 120.400 -0.136 0.000 2.362 121 D HA 0.234 4.873 4.640 -0.001 0.000 0.242 121 D C -2.024 174.230 176.300 -0.077 0.000 1.132 121 D CA -1.079 52.869 54.000 -0.087 0.000 0.907 121 D CB 0.510 41.243 40.800 -0.112 0.000 1.195 121 D HN 0.213 nan 8.370 nan 0.000 0.429 122 P HA 0.128 nan 4.420 nan 0.000 0.274 122 P C -0.453 176.774 177.300 -0.121 0.000 1.260 122 P CA -0.305 62.689 63.100 -0.177 0.000 0.793 122 P CB 0.306 31.994 31.700 -0.020 0.000 1.048 123 F N -0.625 119.430 119.950 0.175 0.000 2.413 123 F HA 0.253 4.780 4.527 -0.001 0.000 0.359 123 F C 1.056 176.900 175.800 0.074 0.000 1.122 123 F CA 0.036 58.098 58.000 0.103 0.000 1.160 123 F CB -0.394 38.608 39.000 0.004 0.000 1.146 123 F HN -0.057 nan 8.300 nan 0.000 0.514 124 T N 4.903 119.553 114.554 0.161 0.000 2.767 124 T HA 0.437 4.786 4.350 -0.001 0.000 0.284 124 T C -0.241 174.483 174.700 0.040 0.000 0.973 124 T CA -0.341 61.854 62.100 0.159 0.000 0.996 124 T CB 0.191 69.120 68.868 0.102 0.000 0.927 124 T HN 0.154 nan 8.240 nan 0.000 0.456 125 F N 1.638 121.665 119.950 0.129 0.000 2.371 125 F HA 0.268 4.794 4.527 -0.001 0.000 0.329 125 F C 1.904 177.752 175.800 0.080 0.000 1.107 125 F CA -0.622 57.441 58.000 0.104 0.000 1.137 125 F CB 0.842 39.898 39.000 0.095 0.000 1.214 125 F HN 0.525 nan 8.300 nan 0.000 0.536 126 E N 1.043 121.376 120.200 0.222 0.000 2.047 126 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 126 E C 0.013 176.694 176.600 0.136 0.000 0.987 126 E CA 1.080 57.561 56.400 0.136 0.000 0.799 126 E CB -0.327 29.435 29.700 0.103 0.000 0.752 126 E HN 0.701 nan 8.360 nan 0.000 0.449 127 N N -2.422 116.374 118.700 0.160 0.000 2.321 127 N HA 0.388 5.127 4.740 -0.001 0.000 0.290 127 N C 0.265 175.849 175.510 0.122 0.000 1.212 127 N CA 0.110 53.234 53.050 0.122 0.000 0.767 127 N CB 1.248 39.793 38.487 0.097 0.000 1.494 127 N HN -0.142 nan 8.380 nan 0.000 0.479 128 A N 0.056 122.933 122.820 0.095 0.000 1.948 128 A HA -0.157 4.163 4.320 -0.001 0.000 0.220 128 A C 1.609 179.233 177.584 0.065 0.000 1.177 128 A CA 2.355 54.441 52.037 0.083 0.000 0.636 128 A CB -1.358 17.688 19.000 0.077 0.000 0.815 128 A HN 0.917 nan 8.150 nan 0.000 0.449 129 T N -3.322 111.278 114.554 0.076 0.000 3.092 129 T HA 0.344 4.693 4.350 -0.001 0.000 0.258 129 T C 0.561 175.335 174.700 0.123 0.000 1.031 129 T CA 0.500 62.650 62.100 0.083 0.000 0.925 129 T CB -0.218 68.714 68.868 0.106 0.000 1.036 129 T HN 0.400 nan 8.240 nan 0.000 0.544 130 S N 2.105 117.866 115.700 0.102 0.000 2.565 130 S HA 0.425 4.895 4.470 -0.001 0.000 0.290 130 S C 0.008 174.652 174.600 0.073 0.000 1.150 130 S CA -0.566 57.723 58.200 0.148 0.000 1.058 130 S CB 1.132 64.437 63.200 0.176 0.000 1.032 130 S HN 0.417 nan 8.310 nan 0.000 0.510 131 D N 2.129 122.610 120.400 0.137 0.000 2.538 131 D HA 0.303 4.943 4.640 -0.001 0.000 0.231 131 D C 0.284 176.752 176.300 0.280 0.000 1.229 131 D CA -0.353 53.670 54.000 0.039 0.000 0.828 131 D CB -0.018 40.795 40.800 0.022 0.000 1.035 131 D HN 0.523 nan 8.370 nan 0.000 0.495 132 A N 0.592 123.608 122.820 0.327 0.000 2.340 132 A HA 0.589 4.909 4.320 -0.001 0.000 0.268 132 A C 0.086 177.831 177.584 0.268 0.000 1.100 132 A CA -0.543 51.644 52.037 0.251 0.000 0.803 132 A CB 0.451 19.549 19.000 0.164 0.000 1.043 132 A HN 0.337 nan 8.150 nan 0.000 0.488 133 I N 3.433 124.084 120.570 0.135 0.000 2.371 133 I HA 0.165 4.335 4.170 -0.001 0.000 0.282 133 I C -0.106 176.010 176.117 -0.002 0.000 1.031 133 I CA -0.736 60.570 61.300 0.010 0.000 1.180 133 I CB 0.794 38.782 38.000 -0.019 0.000 1.336 133 I HN 0.847 nan 8.210 nan 0.000 0.467 134 N N 5.356 124.046 118.700 -0.017 0.000 2.347 134 N HA 0.050 4.790 4.740 -0.001 0.000 0.253 134 N C 0.692 176.205 175.510 0.005 0.000 1.274 134 N CA -0.355 52.699 53.050 0.005 0.000 0.941 134 N CB 0.621 39.116 38.487 0.013 0.000 1.200 134 N HN 0.337 nan 8.380 nan 0.000 0.514 135 Q N -0.235 119.576 119.800 0.017 0.000 2.096 135 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 135 Q C 0.777 176.796 176.000 0.030 0.000 0.982 135 Q CA 1.721 57.539 55.803 0.026 0.000 0.850 135 Q CB -0.667 28.086 28.738 0.026 0.000 0.901 135 Q HN 0.685 nan 8.270 nan 0.000 0.422 136 D N -0.338 120.077 120.400 0.024 0.000 2.123 136 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 136 D C 1.770 178.110 176.300 0.067 0.000 0.992 136 D CA 1.140 55.160 54.000 0.034 0.000 0.833 136 D CB -0.346 40.464 40.800 0.017 0.000 0.954 136 D HN 0.258 nan 8.370 nan 0.000 0.455 137 M N -0.497 119.126 119.600 0.037 0.000 2.288 137 M HA -0.069 4.411 4.480 -0.001 0.000 0.266 137 M C 1.601 177.912 176.300 0.018 0.000 1.072 137 M CA 0.765 56.092 55.300 0.044 0.000 1.132 137 M CB 0.090 32.624 32.600 -0.110 0.000 1.386 137 M HN -0.094 nan 8.290 nan 0.000 0.432 138 M N 0.652 120.262 119.600 0.017 0.000 2.082 138 M HA -0.223 4.256 4.480 -0.001 0.000 0.258 138 M C 2.098 178.447 176.300 0.081 0.000 1.069 138 M CA 1.810 57.150 55.300 0.067 0.000 1.102 138 M CB -1.457 31.203 32.600 0.100 0.000 1.336 138 M HN 0.361 nan 8.290 nan 0.000 0.404 139 L N -1.733 119.536 121.223 0.075 0.000 2.083 139 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 139 L C 2.569 179.523 176.870 0.140 0.000 1.083 139 L CA 1.219 56.094 54.840 0.057 0.000 0.752 139 L CB -0.923 41.174 42.059 0.064 0.000 0.899 139 L HN 0.201 nan 8.230 nan 0.000 0.433 140 Y N 0.622 120.961 120.300 0.064 0.000 2.286 140 Y HA -0.105 4.444 4.550 -0.000 0.000 0.293 140 Y C 2.280 178.326 175.900 0.243 0.000 1.124 140 Y CA 0.855 59.062 58.100 0.177 0.000 1.178 140 Y CB -0.219 38.386 38.460 0.242 0.000 1.010 140 Y HN 0.019 nan 8.280 nan 0.000 0.536 141 I N 0.064 120.631 120.570 -0.004 0.000 2.286 141 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 141 I C 2.519 178.612 176.117 -0.039 0.000 1.115 141 I CA 1.710 62.901 61.300 -0.180 0.000 1.392 141 I CB -0.431 37.342 38.000 -0.377 0.000 1.065 141 I HN 0.231 nan 8.210 nan 0.000 0.418 142 E N 1.136 121.250 120.200 -0.144 0.000 2.077 142 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 142 E C 2.383 178.876 176.600 -0.178 0.000 0.989 142 E CA 1.059 57.179 56.400 -0.466 0.000 0.800 142 E CB 0.057 29.219 29.700 -0.897 0.000 0.746 142 E HN 0.335 nan 8.360 nan 0.000 0.452 143 R N 0.170 120.652 120.500 -0.029 0.000 2.097 143 R HA -0.174 4.165 4.340 -0.001 0.000 0.236 143 R C 2.391 178.759 176.300 0.112 0.000 1.135 143 R CA 1.591 57.734 56.100 0.071 0.000 0.934 143 R CB -0.233 30.213 30.300 0.244 0.000 0.846 143 R HN 0.241 nan 8.270 nan 0.000 0.431 144 I N 0.595 121.245 120.570 0.134 0.000 2.208 144 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 144 I C 2.488 178.690 176.117 0.142 0.000 1.097 144 I CA 1.395 62.799 61.300 0.172 0.000 1.363 144 I CB -1.544 36.554 38.000 0.163 0.000 1.051 144 I HN 0.216 nan 8.210 nan 0.000 0.413 145 A N 0.773 123.650 122.820 0.095 0.000 1.978 145 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 145 A C 2.455 180.083 177.584 0.074 0.000 1.170 145 A CA 2.027 54.121 52.037 0.095 0.000 0.636 145 A CB -0.547 18.529 19.000 0.128 0.000 0.810 145 A HN 0.491 nan 8.150 nan 0.000 0.448 146 K N -0.564 119.861 120.400 0.041 0.000 2.062 146 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 146 K C 1.705 178.334 176.600 0.048 0.000 1.051 146 K CA 1.222 57.523 56.287 0.024 0.000 0.941 146 K CB -0.314 32.176 32.500 -0.018 0.000 0.719 146 K HN 0.308 nan 8.250 nan 0.000 0.440 147 I N 1.672 122.290 120.570 0.081 0.000 2.127 147 I HA -0.301 3.869 4.170 -0.001 0.000 0.241 147 I C 2.177 178.373 176.117 0.132 0.000 1.075 147 I CA 1.429 62.797 61.300 0.112 0.000 1.334 147 I CB -0.182 37.940 38.000 0.203 0.000 1.040 147 I HN 0.188 nan 8.210 nan 0.000 0.405 148 I N -0.209 120.461 120.570 0.166 0.000 2.248 148 I HA -0.381 3.789 4.170 -0.001 0.000 0.248 148 I C 2.351 178.531 176.117 0.105 0.000 1.107 148 I CA 1.548 62.950 61.300 0.169 0.000 1.373 148 I CB -0.397 37.694 38.000 0.152 0.000 1.055 148 I HN 0.354 nan 8.210 nan 0.000 0.418 149 Q N 0.209 120.055 119.800 0.076 0.000 2.369 149 Q HA -0.126 4.213 4.340 -0.001 0.000 0.206 149 Q C 1.917 177.941 176.000 0.040 0.000 0.963 149 Q CA 0.820 56.653 55.803 0.050 0.000 0.894 149 Q CB 0.130 28.894 28.738 0.042 0.000 0.965 149 Q HN 0.454 nan 8.270 nan 0.000 0.475 150 K N -0.130 120.296 120.400 0.043 0.000 2.365 150 K HA 0.058 4.377 4.320 -0.001 0.000 0.197 150 K C 0.246 176.866 176.600 0.033 0.000 1.042 150 K CA 0.187 56.492 56.287 0.029 0.000 0.987 150 K CB 0.231 32.742 32.500 0.019 0.000 0.779 150 K HN 0.138 nan 8.250 nan 0.000 0.484 151 L N 2.151 123.405 121.223 0.052 0.000 2.453 151 L HA 0.190 4.530 4.340 -0.001 0.000 0.261 151 L C -2.108 174.791 176.870 0.049 0.000 1.179 151 L CA -2.320 52.552 54.840 0.054 0.000 0.813 151 L CB -0.286 41.829 42.059 0.094 0.000 1.110 151 L HN -0.187 nan 8.230 nan 0.000 0.466 152 P HA 0.009 nan 4.420 nan 0.000 0.265 152 P C 0.004 177.336 177.300 0.054 0.000 1.193 152 P CA -0.159 62.969 63.100 0.048 0.000 0.765 152 P CB 0.408 32.139 31.700 0.051 0.000 0.823 153 K N 2.919 123.345 120.400 0.043 0.000 2.173 153 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 153 K C 1.415 178.056 176.600 0.068 0.000 1.046 153 K CA 1.517 57.825 56.287 0.035 0.000 0.929 153 K CB -0.350 32.172 32.500 0.038 0.000 0.720 153 K HN 0.288 nan 8.250 nan 0.000 0.453 154 R N 0.963 121.529 120.500 0.110 0.000 2.307 154 R HA 0.105 4.445 4.340 -0.001 0.000 0.199 154 R C -0.184 176.285 176.300 0.282 0.000 1.000 154 R CA 0.000 56.212 56.100 0.185 0.000 1.023 154 R CB 0.291 30.666 30.300 0.126 0.000 0.908 154 R HN -0.025 nan 8.270 nan 0.000 0.473 155 V N 1.763 121.804 119.914 0.212 0.000 2.498 155 V HA 0.100 4.219 4.120 -0.001 0.000 0.279 155 V C 0.218 176.458 176.094 0.243 0.000 1.048 155 V CA -0.270 62.184 62.300 0.257 0.000 0.967 155 V CB 1.093 33.038 31.823 0.204 0.000 0.988 155 V HN 0.255 nan 8.190 nan 0.000 0.473 156 H N 4.560 123.711 119.070 0.135 0.000 2.573 156 H HA 0.563 5.118 4.556 -0.001 0.000 0.351 156 H C -0.950 174.445 175.328 0.111 0.000 1.163 156 H CA -0.913 55.203 56.048 0.113 0.000 1.205 156 H CB 2.483 32.298 29.762 0.088 0.000 1.605 156 H HN 0.339 nan 8.280 nan 0.000 0.525 157 I N 2.079 122.740 120.570 0.152 0.000 2.433 157 I HA 0.142 4.312 4.170 -0.001 0.000 0.292 157 I C 0.118 176.287 176.117 0.087 0.000 1.001 157 I CA -0.409 60.919 61.300 0.047 0.000 1.119 157 I CB 1.553 39.547 38.000 -0.009 0.000 1.289 157 I HN 0.555 nan 8.210 nan 0.000 0.438 158 N N 5.469 124.219 118.700 0.083 0.000 2.399 158 N HA 0.429 5.168 4.740 -0.001 0.000 0.280 158 N C -1.559 174.038 175.510 0.145 0.000 1.008 158 N CA -0.317 52.808 53.050 0.124 0.000 0.894 158 N CB 2.386 40.947 38.487 0.123 0.000 1.273 158 N HN 0.271 nan 8.380 nan 0.000 0.486 159 V N 4.592 124.612 119.914 0.177 0.000 2.333 159 V HA 0.418 4.538 4.120 -0.001 0.000 0.274 159 V C 0.206 176.431 176.094 0.219 0.000 1.028 159 V CA -0.552 61.876 62.300 0.212 0.000 0.851 159 V CB 0.691 32.642 31.823 0.214 0.000 1.000 159 V HN 0.541 nan 8.190 nan 0.000 0.456 160 R N 3.403 124.028 120.500 0.209 0.000 2.338 160 R HA 0.658 4.998 4.340 -0.001 0.000 0.317 160 R C 0.230 176.532 176.300 0.004 0.000 0.968 160 R CA -0.452 55.708 56.100 0.100 0.000 0.849 160 R CB 2.165 32.498 30.300 0.056 0.000 1.128 160 R HN 0.817 nan 8.270 nan 0.000 0.448 161 G N 2.555 111.257 108.800 -0.164 0.000 2.388 161 G HA2 0.669 4.629 3.960 -0.001 0.000 0.330 161 G HA3 0.669 4.629 3.960 -0.001 0.000 0.330 161 G C -0.981 173.616 174.900 -0.505 0.000 1.142 161 G CA -0.373 44.635 45.100 -0.153 0.000 0.908 161 G HN 0.374 nan 8.290 nan 0.000 0.473 162 F N -0.289 119.706 119.950 0.076 0.000 2.613 162 F HA 0.675 5.202 4.527 -0.000 0.000 0.314 162 F C 0.522 176.304 175.800 -0.030 0.000 1.075 162 F CA -0.871 57.146 58.000 0.029 0.000 0.945 162 F CB 2.801 41.815 39.000 0.024 0.000 1.310 162 F HN 0.643 nan 8.300 nan 0.000 0.467 163 T N -2.474 112.161 114.554 0.136 0.000 2.926 163 T HA 0.572 4.921 4.350 -0.001 0.000 0.289 163 T C -0.712 173.998 174.700 0.017 0.000 1.054 163 T CA -0.845 61.292 62.100 0.062 0.000 1.015 163 T CB 1.897 70.817 68.868 0.085 0.000 1.167 163 T HN 0.577 nan 8.240 nan 0.000 0.526 164 D N 0.136 120.541 120.400 0.008 0.000 2.348 164 D HA 0.202 4.841 4.640 -0.001 0.000 0.272 164 D C 0.307 176.505 176.300 -0.170 0.000 1.237 164 D CA -0.293 53.681 54.000 -0.043 0.000 1.042 164 D CB -0.016 40.785 40.800 0.002 0.000 1.117 164 D HN 0.678 nan 8.370 nan 0.000 0.548 165 D N -2.719 117.592 120.400 -0.149 0.000 2.559 165 D HA 0.090 4.730 4.640 -0.001 0.000 0.234 165 D C -0.354 175.918 176.300 -0.046 0.000 1.226 165 D CA -0.491 53.358 54.000 -0.251 0.000 0.830 165 D CB -0.773 39.915 40.800 -0.186 0.000 1.028 165 D HN 0.161 nan 8.370 nan 0.000 0.492 166 T N 2.860 117.456 114.554 0.069 0.000 2.871 166 T HA 0.166 4.516 4.350 -0.001 0.000 0.296 166 T C -2.298 172.542 174.700 0.234 0.000 0.998 166 T CA -0.485 61.693 62.100 0.130 0.000 1.162 166 T CB 0.806 69.739 68.868 0.109 0.000 0.947 166 T HN 0.116 nan 8.240 nan 0.000 0.536 167 P HA 0.129 nan 4.420 nan 0.000 0.269 167 P C -0.104 177.232 177.300 0.059 0.000 1.209 167 P CA -0.201 62.968 63.100 0.116 0.000 0.776 167 P CB 0.389 32.133 31.700 0.073 0.000 0.876 168 L N 2.138 123.359 121.223 -0.004 0.000 2.934 168 L HA 0.111 4.451 4.340 -0.001 0.000 0.233 168 L C 0.417 177.292 176.870 0.008 0.000 1.358 168 L CA -0.682 54.142 54.840 -0.027 0.000 1.233 168 L CB -0.747 41.250 42.059 -0.102 0.000 1.594 168 L HN 0.195 nan 8.230 nan 0.000 0.439 169 V N -2.009 117.918 119.914 0.021 0.000 2.872 169 V HA 0.310 4.430 4.120 -0.001 0.000 0.307 169 V C 1.366 177.472 176.094 0.021 0.000 1.072 169 V CA 0.111 62.423 62.300 0.020 0.000 1.148 169 V CB 0.373 32.210 31.823 0.023 0.000 0.954 169 V HN 0.675 nan 8.190 nan 0.000 0.490 170 K N 0.814 121.221 120.400 0.012 0.000 3.510 170 K HA -0.240 4.080 4.320 -0.001 0.000 0.312 170 K C 0.574 177.174 176.600 0.000 0.000 1.271 170 K CA 2.093 58.384 56.287 0.007 0.000 1.002 170 K CB -3.192 29.316 32.500 0.013 0.000 1.262 170 K HN 1.433 nan 8.250 nan 0.000 0.424 171 T N -0.681 113.879 114.554 0.009 0.000 2.881 171 T HA 0.504 4.854 4.350 -0.001 0.000 0.278 171 T C 1.456 176.114 174.700 -0.070 0.000 0.982 171 T CA -0.243 61.858 62.100 0.001 0.000 0.989 171 T CB 1.505 70.433 68.868 0.101 0.000 1.058 171 T HN 0.640 nan 8.240 nan 0.000 0.529 172 R N -0.621 119.754 120.500 -0.208 0.000 2.246 172 R HA 0.157 4.497 4.340 -0.001 0.000 0.199 172 R C -0.327 175.787 176.300 -0.310 0.000 0.984 172 R CA 0.202 56.120 56.100 -0.304 0.000 1.015 172 R CB -0.292 29.749 30.300 -0.432 0.000 0.930 172 R HN 0.446 nan 8.270 nan 0.000 0.475 173 F N 2.181 122.105 119.950 -0.044 0.000 2.427 173 F HA 0.273 4.799 4.527 -0.001 0.000 0.352 173 F C 1.151 176.910 175.800 -0.067 0.000 1.100 173 F CA -0.618 57.349 58.000 -0.056 0.000 1.191 173 F CB 1.554 40.509 39.000 -0.076 0.000 1.128 173 F HN -0.191 nan 8.300 nan 0.000 0.533 174 K N 1.009 121.488 120.400 0.131 0.000 2.404 174 K HA 0.119 4.439 4.320 -0.001 0.000 0.194 174 K C -0.072 176.555 176.600 0.045 0.000 1.023 174 K CA 0.163 56.486 56.287 0.059 0.000 1.094 174 K CB 0.269 32.796 32.500 0.044 0.000 0.841 174 K HN 0.643 nan 8.250 nan 0.000 0.523 175 S N -1.918 113.808 115.700 0.044 0.000 2.587 175 S HA 0.198 4.668 4.470 -0.001 0.000 0.269 175 S C 0.098 174.631 174.600 -0.112 0.000 1.154 175 S CA -0.886 57.312 58.200 -0.003 0.000 0.824 175 S CB 0.807 64.082 63.200 0.125 0.000 1.118 175 S HN 0.135 nan 8.310 nan 0.000 0.462 176 H N 0.047 119.085 119.070 -0.053 0.000 2.421 176 H HA 0.051 4.606 4.556 -0.001 0.000 0.298 176 H C 1.049 176.240 175.328 -0.228 0.000 1.087 176 H CA 2.531 58.474 56.048 -0.174 0.000 1.330 176 H CB -0.355 29.277 29.762 -0.216 0.000 1.388 176 H HN 0.658 nan 8.280 nan 0.000 0.526 177 Y N 0.739 121.057 120.300 0.031 0.000 2.274 177 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 177 Y C 2.396 178.259 175.900 -0.062 0.000 1.145 177 Y CA 1.086 59.169 58.100 -0.029 0.000 1.203 177 Y CB 0.052 38.493 38.460 -0.032 0.000 0.984 177 Y HN 0.291 nan 8.280 nan 0.000 0.533 178 E N -0.167 120.090 120.200 0.096 0.000 2.028 178 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 178 E C 2.054 178.538 176.600 -0.194 0.000 0.988 178 E CA 1.216 57.659 56.400 0.071 0.000 0.799 178 E CB -0.332 29.503 29.700 0.225 0.000 0.755 178 E HN 0.267 nan 8.360 nan 0.000 0.447 179 L N 1.168 122.033 121.223 -0.597 0.000 1.989 179 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 179 L C 2.203 178.742 176.870 -0.551 0.000 1.071 179 L CA 2.287 56.437 54.840 -1.151 0.000 0.749 179 L CB -0.849 40.606 42.059 -1.006 0.000 0.890 179 L HN 0.055 nan 8.230 nan 0.000 0.431 180 A N -0.444 122.198 122.820 -0.297 0.000 1.877 180 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 180 A C 2.471 180.005 177.584 -0.083 0.000 1.186 180 A CA 2.102 54.032 52.037 -0.178 0.000 0.620 180 A CB -1.308 17.616 19.000 -0.127 0.000 0.822 180 A HN 0.625 nan 8.150 nan 0.000 0.443 181 A N 0.051 122.868 122.820 -0.004 0.000 1.908 181 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 181 A C 1.916 179.570 177.584 0.117 0.000 1.181 181 A CA 2.128 54.251 52.037 0.142 0.000 0.627 181 A CB -0.800 18.306 19.000 0.176 0.000 0.818 181 A HN 0.641 nan 8.150 nan 0.000 0.445 182 N N -0.843 117.859 118.700 0.005 0.000 2.142 182 N HA -0.089 4.651 4.740 -0.001 0.000 0.186 182 N C 1.910 177.425 175.510 0.008 0.000 1.023 182 N CA 1.312 54.394 53.050 0.053 0.000 0.852 182 N CB -0.199 38.361 38.487 0.122 0.000 0.998 182 N HN 0.484 nan 8.380 nan 0.000 0.424 183 R N 0.319 120.732 120.500 -0.145 0.000 2.083 183 R HA -0.070 4.270 4.340 -0.001 0.000 0.237 183 R C 2.163 178.485 176.300 0.036 0.000 1.137 183 R CA 1.482 57.467 56.100 -0.191 0.000 0.951 183 R CB -0.375 29.582 30.300 -0.573 0.000 0.851 183 R HN 0.216 nan 8.270 nan 0.000 0.434 184 A N 0.387 123.246 122.820 0.065 0.000 1.873 184 A HA -0.208 4.111 4.320 -0.001 0.000 0.215 184 A C 2.018 179.610 177.584 0.014 0.000 1.186 184 A CA 1.219 53.341 52.037 0.141 0.000 0.616 184 A CB -0.798 18.355 19.000 0.254 0.000 0.823 184 A HN 0.476 nan 8.150 nan 0.000 0.442 185 Y N 0.817 120.926 120.300 -0.319 0.000 2.114 185 Y HA -0.260 4.290 4.550 -0.001 0.000 0.282 185 Y C 2.438 178.142 175.900 -0.327 0.000 1.165 185 Y CA 2.238 59.914 58.100 -0.706 0.000 1.148 185 Y CB -0.401 37.546 38.460 -0.855 0.000 0.972 185 Y HN 0.262 nan 8.280 nan 0.000 0.504 186 R N -0.608 119.688 120.500 -0.340 0.000 2.073 186 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 186 R C 2.269 178.408 176.300 -0.267 0.000 1.134 186 R CA 1.639 57.532 56.100 -0.346 0.000 0.952 186 R CB -0.726 29.529 30.300 -0.077 0.000 0.850 186 R HN 0.277 nan 8.270 nan 0.000 0.433 187 V N 1.629 121.464 119.914 -0.132 0.000 2.255 187 V HA -0.349 3.771 4.120 -0.001 0.000 0.247 187 V C 2.432 178.423 176.094 -0.172 0.000 1.051 187 V CA 2.150 64.357 62.300 -0.155 0.000 1.018 187 V CB -0.470 31.315 31.823 -0.063 0.000 0.641 187 V HN 0.399 nan 8.190 nan 0.000 0.445 188 M N -0.118 119.394 119.600 -0.146 0.000 2.106 188 M HA -0.291 4.189 4.480 -0.001 0.000 0.259 188 M C 2.336 178.505 176.300 -0.217 0.000 1.068 188 M CA 2.446 57.671 55.300 -0.125 0.000 1.100 188 M CB -0.298 32.264 32.600 -0.062 0.000 1.351 188 M HN 0.303 nan 8.290 nan 0.000 0.404 189 K N -0.419 119.736 120.400 -0.408 0.000 2.097 189 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 189 K C 1.528 177.950 176.600 -0.297 0.000 1.049 189 K CA 1.744 57.779 56.287 -0.420 0.000 0.933 189 K CB -0.123 31.961 32.500 -0.693 0.000 0.717 189 K HN 0.319 nan 8.250 nan 0.000 0.442 190 V N 1.659 121.404 119.914 -0.283 0.000 2.358 190 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 190 V C 2.296 178.260 176.094 -0.216 0.000 1.047 190 V CA 1.526 63.655 62.300 -0.284 0.000 1.035 190 V CB -0.352 31.334 31.823 -0.228 0.000 0.658 190 V HN 0.330 nan 8.190 nan 0.000 0.452 191 L N -0.658 120.503 121.223 -0.103 0.000 2.042 191 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 191 L C 2.326 179.193 176.870 -0.005 0.000 1.076 191 L CA 1.757 56.602 54.840 0.007 0.000 0.749 191 L CB -0.488 41.577 42.059 0.011 0.000 0.893 191 L HN 0.278 nan 8.230 nan 0.000 0.432 192 I N -0.915 119.616 120.570 -0.066 0.000 2.315 192 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 192 I C 2.556 178.620 176.117 -0.089 0.000 1.117 192 I CA 1.073 62.339 61.300 -0.056 0.000 1.404 192 I CB -0.208 37.754 38.000 -0.064 0.000 1.071 192 I HN 0.288 nan 8.210 nan 0.000 0.419 193 Q N -0.210 119.476 119.800 -0.191 0.000 2.170 193 Q HA -0.175 4.165 4.340 -0.001 0.000 0.203 193 Q C 1.159 177.012 176.000 -0.244 0.000 0.976 193 Q CA 1.464 57.101 55.803 -0.276 0.000 0.858 193 Q CB -0.056 28.413 28.738 -0.448 0.000 0.907 193 Q HN 0.595 nan 8.270 nan 0.000 0.433 194 Y N -0.979 119.298 120.300 -0.039 0.000 2.496 194 Y HA 0.160 4.710 4.550 -0.001 0.000 0.313 194 Y C 1.270 177.161 175.900 -0.014 0.000 1.184 194 Y CA -0.143 57.942 58.100 -0.025 0.000 1.275 194 Y CB 0.476 38.919 38.460 -0.027 0.000 1.103 194 Y HN 0.252 nan 8.280 nan 0.000 0.513 195 G N -0.425 108.433 108.800 0.096 0.000 2.195 195 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.246 195 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.246 195 G C 0.051 174.981 174.900 0.049 0.000 0.984 195 G CA 0.009 45.148 45.100 0.064 0.000 0.633 195 G HN 0.102 nan 8.290 nan 0.000 0.525 196 V N 1.415 121.361 119.914 0.054 0.000 2.529 196 V HA 0.140 4.259 4.120 -0.001 0.000 0.292 196 V C 1.157 177.263 176.094 0.019 0.000 1.028 196 V CA 0.265 62.589 62.300 0.039 0.000 1.074 196 V CB 1.026 32.876 31.823 0.045 0.000 0.958 196 V HN 0.532 nan 8.190 nan 0.000 0.481 197 N N 6.308 125.015 118.700 0.011 0.000 2.414 197 N HA 0.026 4.765 4.740 -0.001 0.000 0.268 197 N C -1.572 173.942 175.510 0.005 0.000 1.286 197 N CA -1.150 51.902 53.050 0.003 0.000 0.896 197 N CB 1.008 39.489 38.487 -0.011 0.000 1.093 197 N HN 0.399 nan 8.380 nan 0.000 0.480 198 P HA -0.140 nan 4.420 nan 0.000 0.219 198 P C 0.652 177.980 177.300 0.048 0.000 1.146 198 P CA 1.000 64.121 63.100 0.036 0.000 0.808 198 P CB 0.124 31.848 31.700 0.040 0.000 0.779 199 N N -0.587 118.133 118.700 0.034 0.000 2.443 199 N HA -0.158 4.581 4.740 -0.001 0.000 0.184 199 N C 1.487 177.011 175.510 0.024 0.000 1.037 199 N CA 1.043 54.123 53.050 0.050 0.000 0.896 199 N CB -0.337 38.176 38.487 0.044 0.000 0.959 199 N HN 0.206 nan 8.380 nan 0.000 0.442 200 Q N -1.032 118.725 119.800 -0.071 0.000 2.282 200 Q HA 0.267 4.607 4.340 -0.001 0.000 0.206 200 Q C -0.488 175.503 176.000 -0.016 0.000 0.878 200 Q CA -0.009 55.636 55.803 -0.263 0.000 0.944 200 Q CB 0.824 29.415 28.738 -0.245 0.000 1.100 200 Q HN 0.309 nan 8.270 nan 0.000 0.509 201 L N 0.375 121.641 121.223 0.072 0.000 2.342 201 L HA 0.526 4.865 4.340 -0.001 0.000 0.271 201 L C -0.328 176.635 176.870 0.156 0.000 1.008 201 L CA -0.618 54.288 54.840 0.109 0.000 0.818 201 L CB 2.075 44.186 42.059 0.088 0.000 1.296 201 L HN -0.020 nan 8.230 nan 0.000 0.427 202 S N 0.919 116.723 115.700 0.172 0.000 2.625 202 S HA 0.773 5.243 4.470 -0.001 0.000 0.271 202 S C -1.133 173.621 174.600 0.257 0.000 1.161 202 S CA -0.805 57.510 58.200 0.191 0.000 0.820 202 S CB 2.055 65.303 63.200 0.080 0.000 1.137 202 S HN 0.466 nan 8.310 nan 0.000 0.470 203 F N -0.867 119.117 119.950 0.057 0.000 2.588 203 F HA 0.945 5.472 4.527 -0.001 0.000 0.310 203 F C -0.886 174.919 175.800 0.008 0.000 1.082 203 F CA -0.684 57.348 58.000 0.054 0.000 0.929 203 F CB 1.679 40.736 39.000 0.094 0.000 1.254 203 F HN 0.659 nan 8.300 nan 0.000 0.455 204 S N 0.975 116.680 115.700 0.009 0.000 2.564 204 S HA 0.663 5.132 4.470 -0.001 0.000 0.274 204 S C -1.379 173.138 174.600 -0.140 0.000 1.124 204 S CA -0.926 57.150 58.200 -0.207 0.000 0.869 204 S CB 1.721 64.795 63.200 -0.211 0.000 1.105 204 S HN 0.889 nan 8.310 nan 0.000 0.472 205 S N 0.628 116.163 115.700 -0.276 0.000 2.473 205 S HA 0.611 5.081 4.470 -0.001 0.000 0.307 205 S C -1.189 173.239 174.600 -0.287 0.000 1.094 205 S CA -0.444 57.661 58.200 -0.158 0.000 1.070 205 S CB 0.429 63.648 63.200 0.031 0.000 1.019 205 S HN 0.689 nan 8.310 nan 0.000 0.480 206 Y N 3.651 123.833 120.300 -0.198 0.000 2.557 206 Y HA 0.342 4.891 4.550 -0.000 0.000 0.247 206 Y C 1.773 177.523 175.900 -0.251 0.000 1.164 206 Y CA 0.142 58.168 58.100 -0.123 0.000 1.218 206 Y CB 0.365 38.643 38.460 -0.304 0.000 1.210 206 Y HN 1.068 nan 8.280 nan 0.000 0.529 207 G N 1.325 109.919 108.800 -0.343 0.000 2.634 207 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.309 207 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.309 207 G C 1.253 176.008 174.900 -0.243 0.000 1.265 207 G CA 0.962 45.692 45.100 -0.617 0.000 0.998 207 G HN 0.616 nan 8.290 nan 0.000 0.551 208 S N 0.216 115.734 115.700 -0.303 0.000 2.577 208 S HA 0.409 4.879 4.470 -0.001 0.000 0.219 208 S C 1.126 175.682 174.600 -0.074 0.000 0.962 208 S CA 1.111 59.188 58.200 -0.206 0.000 0.921 208 S CB -0.404 62.531 63.200 -0.442 0.000 0.789 208 S HN 1.883 nan 8.310 nan 0.000 0.497 209 T N 0.565 115.121 114.554 0.004 0.000 2.813 209 T HA 0.282 4.631 4.350 -0.001 0.000 0.297 209 T C 0.345 175.127 174.700 0.137 0.000 1.036 209 T CA -0.342 61.811 62.100 0.088 0.000 1.044 209 T CB -0.096 68.876 68.868 0.174 0.000 0.993 209 T HN 0.391 nan 8.240 nan 0.000 0.535 210 N N 0.347 119.085 118.700 0.064 0.000 2.758 210 N HA -0.096 4.644 4.740 -0.001 0.000 0.248 210 N C -2.498 172.925 175.510 -0.145 0.000 1.076 210 N CA 0.368 53.405 53.050 -0.021 0.000 0.696 210 N CB -1.303 37.188 38.487 0.007 0.000 0.979 210 N HN 0.640 nan 8.380 nan 0.000 0.550 211 P HA 0.065 nan 4.420 nan 0.000 0.269 211 P C 1.531 178.738 177.300 -0.155 0.000 1.209 211 P CA -0.193 62.829 63.100 -0.129 0.000 0.776 211 P CB 0.408 32.062 31.700 -0.076 0.000 0.876 212 I N -0.747 119.716 120.570 -0.179 0.000 2.617 212 I HA 0.199 4.369 4.170 -0.001 0.000 0.256 212 I C 0.777 176.842 176.117 -0.088 0.000 1.167 212 I CA 0.503 61.718 61.300 -0.142 0.000 1.469 212 I CB -0.271 37.638 38.000 -0.152 0.000 1.098 212 I HN 0.153 nan 8.210 nan 0.000 0.436 213 A N 1.760 124.536 122.820 -0.073 0.000 2.469 213 A HA 0.767 5.086 4.320 -0.001 0.000 0.299 213 A C -2.704 174.856 177.584 -0.041 0.000 1.098 213 A CA -1.639 50.369 52.037 -0.048 0.000 0.737 213 A CB 0.700 19.677 19.000 -0.038 0.000 1.312 213 A HN -0.022 nan 8.150 nan 0.000 0.414 214 P HA 0.095 nan 4.420 nan 0.000 0.269 214 P C -0.716 176.570 177.300 -0.023 0.000 1.209 214 P CA 0.033 63.117 63.100 -0.026 0.000 0.776 214 P CB 0.255 31.943 31.700 -0.020 0.000 0.876 215 N N 1.541 120.227 118.700 -0.024 0.000 3.245 215 N HA 0.040 4.780 4.740 -0.001 0.000 0.296 215 N C 0.123 175.626 175.510 -0.011 0.000 1.254 215 N CA -0.102 52.936 53.050 -0.019 0.000 1.190 215 N CB -0.297 38.173 38.487 -0.029 0.000 1.460 215 N HN 0.421 nan 8.380 nan 0.000 0.538 216 D N -1.567 118.828 120.400 -0.007 0.000 2.520 216 D HA 0.034 4.673 4.640 -0.001 0.000 0.223 216 D C -0.054 176.246 176.300 0.001 0.000 1.186 216 D CA -0.208 53.790 54.000 -0.003 0.000 0.821 216 D CB 0.072 40.869 40.800 -0.005 0.000 1.072 216 D HN 0.171 nan 8.370 nan 0.000 0.518 217 S N -1.108 114.593 115.700 0.003 0.000 2.565 217 S HA 0.357 4.827 4.470 -0.001 0.000 0.269 217 S C 0.350 174.956 174.600 0.011 0.000 1.153 217 S CA -0.807 57.397 58.200 0.006 0.000 0.835 217 S CB 0.757 63.959 63.200 0.004 0.000 1.122 217 S HN -0.059 nan 8.310 nan 0.000 0.462 218 L N 1.370 122.602 121.223 0.015 0.000 2.131 218 L HA -0.032 4.307 4.340 -0.001 0.000 0.210 218 L C 2.435 179.318 176.870 0.022 0.000 1.092 218 L CA 1.631 56.484 54.840 0.021 0.000 0.759 218 L CB -0.497 41.576 42.059 0.024 0.000 0.903 218 L HN 0.782 nan 8.230 nan 0.000 0.435 219 E N -0.327 119.882 120.200 0.015 0.000 2.017 219 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 219 E C 2.022 178.628 176.600 0.011 0.000 0.997 219 E CA 1.195 57.603 56.400 0.013 0.000 0.804 219 E CB -0.242 29.462 29.700 0.007 0.000 0.757 219 E HN 0.308 nan 8.360 nan 0.000 0.448 220 N N 0.377 119.080 118.700 0.005 0.000 2.120 220 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 220 N C 1.654 177.164 175.510 0.001 0.000 1.024 220 N CA 0.899 53.948 53.050 -0.002 0.000 0.852 220 N CB -0.110 38.373 38.487 -0.007 0.000 1.003 220 N HN 0.080 nan 8.380 nan 0.000 0.424 221 R N -0.271 120.234 120.500 0.008 0.000 2.105 221 R HA -0.026 4.313 4.340 -0.001 0.000 0.239 221 R C 1.915 178.232 176.300 0.030 0.000 1.135 221 R CA 1.061 57.169 56.100 0.014 0.000 0.967 221 R CB -0.104 30.209 30.300 0.021 0.000 0.861 221 R HN 0.174 nan 8.270 nan 0.000 0.442 222 M N 0.748 120.371 119.600 0.037 0.000 2.132 222 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 222 M C 1.753 178.089 176.300 0.060 0.000 1.065 222 M CA 1.627 56.962 55.300 0.059 0.000 1.122 222 M CB -0.566 32.067 32.600 0.056 0.000 1.365 222 M HN -0.006 nan 8.290 nan 0.000 0.411 223 K N -0.081 120.338 120.400 0.031 0.000 2.286 223 K HA -0.148 4.172 4.320 -0.001 0.000 0.203 223 K C 1.479 178.086 176.600 0.011 0.000 1.045 223 K CA 1.011 57.308 56.287 0.017 0.000 0.935 223 K CB -0.258 32.235 32.500 -0.013 0.000 0.737 223 K HN 0.359 nan 8.250 nan 0.000 0.460 224 N N 0.702 119.410 118.700 0.013 0.000 2.416 224 N HA -0.048 4.692 4.740 -0.001 0.000 0.177 224 N C -0.017 175.540 175.510 0.078 0.000 1.036 224 N CA 0.451 53.503 53.050 0.002 0.000 0.901 224 N CB 0.046 38.522 38.487 -0.019 0.000 0.976 224 N HN 0.144 nan 8.380 nan 0.000 0.444 225 N N 2.660 121.428 118.700 0.113 0.000 2.605 225 N HA 0.034 4.774 4.740 -0.001 0.000 0.258 225 N C 0.041 175.734 175.510 0.304 0.000 1.156 225 N CA 0.212 53.361 53.050 0.165 0.000 1.008 225 N CB 0.568 39.146 38.487 0.152 0.000 1.354 225 N HN 0.318 nan 8.380 nan 0.000 0.509 226 R N -0.374 120.331 120.500 0.343 0.000 2.733 226 R HA 0.468 4.807 4.340 -0.001 0.000 0.272 226 R C -2.055 174.575 176.300 0.550 0.000 1.029 226 R CA -0.624 55.763 56.100 0.479 0.000 0.888 226 R CB 0.626 31.098 30.300 0.287 0.000 1.251 226 R HN -0.087 nan 8.270 nan 0.000 0.464 227 V N 1.212 121.492 119.914 0.609 0.000 2.604 227 V HA 0.470 4.589 4.120 -0.001 0.000 0.305 227 V C -0.365 175.982 176.094 0.421 0.000 1.043 227 V CA -0.674 61.962 62.300 0.561 0.000 0.888 227 V CB 1.903 34.113 31.823 0.645 0.000 0.995 227 V HN 0.744 nan 8.190 nan 0.000 0.429 228 E N 4.099 124.551 120.200 0.419 0.000 2.244 228 E HA 0.579 4.928 4.350 -0.001 0.000 0.266 228 E C -1.356 175.419 176.600 0.291 0.000 0.914 228 E CA -0.878 55.700 56.400 0.296 0.000 0.794 228 E CB 2.516 32.481 29.700 0.443 0.000 1.210 228 E HN 0.349 nan 8.360 nan 0.000 0.414 229 I N 2.551 123.187 120.570 0.110 0.000 2.339 229 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 229 I C -0.757 175.290 176.117 -0.116 0.000 0.994 229 I CA -0.434 60.844 61.300 -0.036 0.000 1.191 229 I CB 0.031 37.880 38.000 -0.251 0.000 1.343 229 I HN 0.434 nan 8.210 nan 0.000 0.458 230 F N 5.931 125.737 119.950 -0.241 0.000 2.469 230 F HA 0.519 5.046 4.527 -0.001 0.000 0.332 230 F C -0.040 175.597 175.800 -0.272 0.000 1.103 230 F CA -0.605 57.300 58.000 -0.159 0.000 0.979 230 F CB 1.418 40.421 39.000 0.005 0.000 1.137 230 F HN 0.161 nan 8.300 nan 0.000 0.463 231 F N 1.240 121.262 119.950 0.121 0.000 2.399 231 F HA 0.455 4.982 4.527 -0.001 0.000 0.334 231 F C 0.420 176.306 175.800 0.143 0.000 1.097 231 F CA -0.681 57.389 58.000 0.116 0.000 1.076 231 F CB 1.715 40.745 39.000 0.049 0.000 1.162 231 F HN 0.280 nan 8.300 nan 0.000 0.495 232 S N 2.111 118.004 115.700 0.320 0.000 2.530 232 S HA 0.657 5.127 4.470 -0.001 0.000 0.322 232 S C -0.684 174.042 174.600 0.211 0.000 1.085 232 S CA -0.224 58.115 58.200 0.232 0.000 1.096 232 S CB 0.974 64.287 63.200 0.188 0.000 0.988 232 S HN 0.796 nan 8.310 nan 0.000 0.466 233 T N 3.085 117.732 114.554 0.156 0.000 3.012 233 T HA 0.423 4.772 4.350 -0.001 0.000 0.330 233 T C -1.446 173.301 174.700 0.078 0.000 1.321 233 T CA -0.710 61.462 62.100 0.121 0.000 1.067 233 T CB 1.211 70.143 68.868 0.107 0.000 1.235 233 T HN 0.790 nan 8.240 nan 0.000 0.479 234 D N 2.555 122.994 120.400 0.064 0.000 2.398 234 D HA 0.489 5.129 4.640 -0.001 0.000 0.247 234 D C 1.600 177.920 176.300 0.032 0.000 1.227 234 D CA -0.006 54.020 54.000 0.044 0.000 0.980 234 D CB 0.404 41.227 40.800 0.039 0.000 1.106 234 D HN 0.576 nan 8.370 nan 0.000 0.493 235 A N 0.616 123.450 122.820 0.023 0.000 1.978 235 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 235 A C 1.818 179.410 177.584 0.013 0.000 1.170 235 A CA 1.349 53.394 52.037 0.014 0.000 0.636 235 A CB -0.719 18.288 19.000 0.011 0.000 0.810 235 A HN 0.597 nan 8.150 nan 0.000 0.448 236 N N 0.536 119.247 118.700 0.018 0.000 2.109 236 N HA -0.100 4.639 4.740 -0.001 0.000 0.188 236 N C 0.657 176.179 175.510 0.020 0.000 1.034 236 N CA 1.482 54.543 53.050 0.019 0.000 0.846 236 N CB -0.515 37.984 38.487 0.020 0.000 1.010 236 N HN 0.370 nan 8.380 nan 0.000 0.425 237 D N 0.682 121.097 120.400 0.025 0.000 2.378 237 D HA -0.023 4.617 4.640 -0.001 0.000 0.227 237 D C 1.861 178.168 176.300 0.011 0.000 1.012 237 D CA -0.027 53.988 54.000 0.025 0.000 0.905 237 D CB -0.072 40.753 40.800 0.041 0.000 0.895 237 D HN 0.139 nan 8.370 nan 0.000 0.532 238 L N 0.513 121.740 121.223 0.006 0.000 2.093 238 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 238 L C 2.036 178.907 176.870 0.003 0.000 1.085 238 L CA 1.306 56.137 54.840 -0.016 0.000 0.755 238 L CB -0.220 41.825 42.059 -0.025 0.000 0.904 238 L HN -0.116 nan 8.230 nan 0.000 0.435 239 S N -0.499 115.219 115.700 0.029 0.000 2.368 239 S HA -0.182 4.287 4.470 -0.001 0.000 0.225 239 S C 1.886 176.518 174.600 0.053 0.000 1.030 239 S CA 1.322 59.565 58.200 0.073 0.000 0.999 239 S CB -0.365 62.865 63.200 0.051 0.000 0.844 239 S HN 0.436 nan 8.310 nan 0.000 0.459 240 K N 0.986 121.399 120.400 0.021 0.000 2.097 240 K HA 0.023 4.343 4.320 -0.001 0.000 0.206 240 K C 1.947 178.540 176.600 -0.010 0.000 1.049 240 K CA 1.264 57.554 56.287 0.005 0.000 0.933 240 K CB -0.387 32.116 32.500 0.007 0.000 0.717 240 K HN 0.383 nan 8.250 nan 0.000 0.442 241 I N -0.155 120.397 120.570 -0.030 0.000 2.439 241 I HA -0.228 3.941 4.170 -0.001 0.000 0.251 241 I C 2.543 178.630 176.117 -0.050 0.000 1.139 241 I CA 0.958 62.197 61.300 -0.101 0.000 1.438 241 I CB -0.418 37.428 38.000 -0.257 0.000 1.085 241 I HN 0.286 nan 8.210 nan 0.000 0.427 242 H N 1.321 120.321 119.070 -0.116 0.000 2.293 242 H HA -0.185 4.371 4.556 -0.001 0.000 0.300 242 H C 2.471 177.770 175.328 -0.049 0.000 1.082 242 H CA 1.932 57.928 56.048 -0.086 0.000 1.308 242 H CB 0.295 30.018 29.762 -0.065 0.000 1.375 242 H HN 0.360 nan 8.280 nan 0.000 0.495 243 S N 0.286 115.915 115.700 -0.120 0.000 2.406 243 S HA -0.084 4.386 4.470 -0.001 0.000 0.228 243 S C 2.214 176.763 174.600 -0.085 0.000 1.020 243 S CA 0.947 59.050 58.200 -0.162 0.000 0.965 243 S CB -0.521 62.605 63.200 -0.124 0.000 0.798 243 S HN 0.406 nan 8.310 nan 0.000 0.488 244 I N 0.710 121.252 120.570 -0.047 0.000 2.361 244 I HA -0.125 4.045 4.170 -0.001 0.000 0.251 244 I C 2.078 178.192 176.117 -0.005 0.000 1.133 244 I CA 0.778 62.060 61.300 -0.030 0.000 1.413 244 I CB -0.261 37.728 38.000 -0.018 0.000 1.073 244 I HN 0.269 nan 8.210 nan 0.000 0.424 245 L N 0.132 121.375 121.223 0.033 0.000 2.068 245 L HA -0.169 4.171 4.340 -0.001 0.000 0.204 245 L C 2.091 179.060 176.870 0.165 0.000 1.076 245 L CA 1.815 56.760 54.840 0.176 0.000 0.753 245 L CB -1.212 40.933 42.059 0.143 0.000 0.910 245 L HN 0.140 nan 8.230 nan 0.000 0.439 246 D N -0.101 120.319 120.400 0.033 0.000 2.104 246 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 246 D C 1.360 177.641 176.300 -0.031 0.000 0.994 246 D CA 0.980 54.969 54.000 -0.018 0.000 0.830 246 D CB -0.145 40.550 40.800 -0.175 0.000 0.959 246 D HN 0.204 nan 8.370 nan 0.000 0.452 247 N N 0.397 119.057 118.700 -0.066 0.000 2.617 247 N HA -0.069 4.671 4.740 -0.001 0.000 0.198 247 N C 0.790 176.228 175.510 -0.120 0.000 1.317 247 N CA 0.413 53.415 53.050 -0.080 0.000 0.892 247 N CB 0.418 38.859 38.487 -0.077 0.000 1.041 247 N HN 0.295 nan 8.380 nan 0.000 0.450 248 E N -1.397 118.707 120.200 -0.161 0.000 2.633 248 E HA 0.191 4.540 4.350 -0.001 0.000 0.214 248 E C -0.273 175.969 176.600 -0.596 0.000 0.898 248 E CA 0.198 56.355 56.400 -0.406 0.000 1.422 248 E CB 0.172 29.554 29.700 -0.531 0.000 1.398 248 E HN 0.093 nan 8.360 nan 0.000 0.752 249 F N 0.200 120.153 119.950 0.005 0.000 2.880 249 F HA 0.494 5.020 4.527 -0.001 0.000 0.328 249 F C 0.275 176.073 175.800 -0.002 0.000 1.146 249 F CA -0.396 57.611 58.000 0.012 0.000 1.135 249 F CB 0.586 39.605 39.000 0.031 0.000 1.151 249 F HN -0.111 nan 8.300 nan 0.000 0.523 250 N N 0.000 118.763 118.700 0.106 0.000 1.763 250 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 250 N CA 0.000 53.087 53.050 0.062 0.000 0.885 250 N CB 0.000 38.520 38.487 0.056 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667