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 2x6s_1_E DATA FIRST_RESID 117 DATA SEQUENCE RPQKPFDKFF MDYIGPLPPS QGYLYVLVVV DGMTGFTWLY PTKAPSTSAT DATA SEQUENCE VKSLNVLTSI AIPRVIHSDQ GAAFTSSTFA EWAKERGIHL EFSTPYHPXX DATA SEQUENCE XXKVERKNSD MKRLLTKLLV GRPTKWYDLL PVVQLAMNNT YSPVLKYTPH DATA SEQUENCE QLLFGIDSNT PFANQDTLDL TREEELSLLQ EIRTSL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 117 R C 0.000 176.345 176.300 0.075 0.000 0.893 117 R CA 0.000 56.151 56.100 0.085 0.000 0.921 117 R CB 0.000 30.342 30.300 0.070 0.000 0.687 118 P HA 0.396 nan 4.420 nan 0.000 0.282 118 P C 0.367 177.695 177.300 0.046 0.000 1.287 118 P CA -0.625 62.506 63.100 0.053 0.000 0.792 118 P CB 0.807 32.532 31.700 0.042 0.000 1.163 119 Q N -0.081 119.736 119.800 0.028 0.000 1.965 119 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 119 Q C 0.161 176.180 176.000 0.032 0.000 0.981 119 Q CA 1.379 57.196 55.803 0.024 0.000 0.834 119 Q CB 0.095 28.837 28.738 0.008 0.000 0.900 119 Q HN 0.563 nan 8.270 nan 0.000 0.426 120 K N -0.152 120.269 120.400 0.035 0.000 2.352 120 K HA 0.571 4.891 4.320 -0.000 0.000 0.240 120 K C -2.774 173.882 176.600 0.093 0.000 1.017 120 K CA -2.339 53.977 56.287 0.048 0.000 0.851 120 K CB 1.458 33.973 32.500 0.026 0.000 1.261 120 K HN -0.200 nan 8.250 nan 0.000 0.451 121 P HA -0.010 nan 4.420 nan 0.000 0.262 121 P C -0.775 176.757 177.300 0.387 0.000 1.182 121 P CA 0.403 63.658 63.100 0.259 0.000 0.761 121 P CB -0.117 31.730 31.700 0.245 0.000 0.795 122 F N 0.276 120.261 119.950 0.058 0.000 2.544 122 F HA -0.240 4.287 4.527 -0.000 0.000 0.389 122 F C 1.372 177.011 175.800 -0.269 0.000 0.588 122 F CA 0.960 58.877 58.000 -0.139 0.000 1.461 122 F CB -1.967 36.956 39.000 -0.129 0.000 1.995 122 F HN 0.287 nan 8.300 nan 0.000 0.282 123 D N 0.459 120.845 120.400 -0.023 0.000 2.097 123 D HA -0.073 4.567 4.640 -0.000 0.000 0.195 123 D C 1.097 177.285 176.300 -0.187 0.000 0.989 123 D CA 1.732 55.681 54.000 -0.086 0.000 0.827 123 D CB 0.073 40.853 40.800 -0.033 0.000 0.966 123 D HN 0.364 nan 8.370 nan 0.000 0.456 124 K N -0.527 119.758 120.400 -0.191 0.000 2.513 124 K HA 0.249 4.569 4.320 -0.000 0.000 0.251 124 K C -1.532 174.976 176.600 -0.154 0.000 0.939 124 K CA -0.548 55.583 56.287 -0.261 0.000 0.793 124 K CB 1.308 33.653 32.500 -0.259 0.000 1.241 124 K HN -0.293 nan 8.250 nan 0.000 0.431 125 F N 3.132 122.907 119.950 -0.292 0.000 2.458 125 F HA 0.506 5.033 4.527 -0.000 0.000 0.330 125 F C -0.275 175.289 175.800 -0.395 0.000 1.082 125 F CA -1.128 56.741 58.000 -0.218 0.000 0.995 125 F CB 0.885 39.805 39.000 -0.133 0.000 1.170 125 F HN 0.309 nan 8.300 nan 0.000 0.478 126 F N 3.323 123.408 119.950 0.227 0.000 2.427 126 F HA 0.571 5.098 4.527 -0.000 0.000 0.346 126 F C 0.118 175.944 175.800 0.043 0.000 1.120 126 F CA -0.620 57.463 58.000 0.139 0.000 1.033 126 F CB 1.676 40.746 39.000 0.118 0.000 1.126 126 F HN 0.290 nan 8.300 nan 0.000 0.462 127 M N 3.615 123.272 119.600 0.095 0.000 2.395 127 M HA 0.568 5.048 4.480 -0.000 0.000 0.307 127 M C -2.091 174.125 176.300 -0.140 0.000 1.091 127 M CA -0.232 55.005 55.300 -0.105 0.000 0.919 127 M CB 1.898 34.309 32.600 -0.315 0.000 1.662 127 M HN 0.699 nan 8.290 nan 0.000 0.440 128 D N 1.912 122.282 120.400 -0.050 0.000 2.648 128 D HA 0.325 4.965 4.640 -0.000 0.000 0.244 128 D C -2.132 174.219 176.300 0.084 0.000 1.244 128 D CA -0.144 53.927 54.000 0.118 0.000 0.772 128 D CB 1.468 42.357 40.800 0.148 0.000 1.379 128 D HN 0.496 nan 8.370 nan 0.000 0.428 129 Y N 0.825 121.291 120.300 0.278 0.000 2.310 129 Y HA 0.486 5.036 4.550 -0.000 0.000 0.326 129 Y C 0.511 176.511 175.900 0.166 0.000 1.151 129 Y CA -0.472 57.743 58.100 0.192 0.000 1.195 129 Y CB 1.059 39.572 38.460 0.090 0.000 1.210 129 Y HN 0.250 nan 8.280 nan 0.000 0.483 130 I N 0.124 120.901 120.570 0.345 0.000 2.750 130 I HA 1.044 5.214 4.170 -0.000 0.000 0.308 130 I C 0.322 176.566 176.117 0.212 0.000 1.016 130 I CA -0.709 60.712 61.300 0.201 0.000 1.098 130 I CB 1.975 40.007 38.000 0.055 0.000 1.279 130 I HN 0.697 nan 8.210 nan 0.000 0.454 131 G N 3.227 112.048 108.800 0.035 0.000 2.384 131 G HA2 0.030 3.990 3.960 -0.000 0.000 0.668 131 G HA3 0.030 3.990 3.960 -0.000 0.000 0.668 131 G C -3.120 171.717 174.900 -0.104 0.000 1.280 131 G CA -0.750 44.224 45.100 -0.210 0.000 0.992 131 G HN 0.741 nan 8.290 nan 0.000 0.512 132 P HA 0.491 nan 4.420 nan 0.000 0.269 132 P C -0.114 176.947 177.300 -0.398 0.000 1.209 132 P CA 0.021 62.692 63.100 -0.715 0.000 0.776 132 P CB 0.728 32.200 31.700 -0.381 0.000 0.876 133 L N 3.477 124.469 121.223 -0.385 0.000 2.304 133 L HA 0.496 4.836 4.340 -0.000 0.000 0.268 133 L C -2.211 174.669 176.870 0.017 0.000 1.010 133 L CA -2.785 51.909 54.840 -0.243 0.000 0.813 133 L CB 1.284 43.006 42.059 -0.561 0.000 1.315 133 L HN 0.173 nan 8.230 nan 0.000 0.445 134 P HA 0.065 nan 4.420 nan 0.000 0.267 134 P C -2.486 175.030 177.300 0.361 0.000 1.205 134 P CA -0.916 62.306 63.100 0.205 0.000 0.765 134 P CB -0.213 31.614 31.700 0.213 0.000 0.828 135 P HA -0.015 nan 4.420 nan 0.000 0.263 135 P C -0.341 177.001 177.300 0.069 0.000 1.247 135 P CA 0.502 63.689 63.100 0.146 0.000 0.876 135 P CB 0.160 31.892 31.700 0.053 0.000 0.928 136 S N 4.236 119.923 115.700 -0.021 0.000 2.448 136 S HA 0.134 4.604 4.470 -0.000 0.000 0.320 136 S C 0.585 175.013 174.600 -0.286 0.000 1.071 136 S CA -0.361 57.669 58.200 -0.283 0.000 1.113 136 S CB -0.117 62.581 63.200 -0.837 0.000 0.972 136 S HN 0.390 nan 8.310 nan 0.000 0.465 137 Q N 2.961 122.643 119.800 -0.197 0.000 2.481 137 Q HA -0.237 4.103 4.340 -0.000 0.000 0.272 137 Q C 0.978 176.781 176.000 -0.329 0.000 1.157 137 Q CA 1.092 56.761 55.803 -0.224 0.000 0.935 137 Q CB -2.283 26.299 28.738 -0.259 0.000 1.338 137 Q HN 1.771 nan 8.270 nan 0.000 0.494 138 G N -1.590 107.046 108.800 -0.272 0.000 2.176 138 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.253 138 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.253 138 G C -0.179 174.471 174.900 -0.416 0.000 0.979 138 G CA 0.389 45.281 45.100 -0.347 0.000 0.641 138 G HN 0.343 nan 8.290 nan 0.000 0.530 139 Y N -0.797 119.420 120.300 -0.138 0.000 2.352 139 Y HA 0.710 5.260 4.550 -0.000 0.000 0.326 139 Y C 1.370 177.440 175.900 0.283 0.000 1.166 139 Y CA -0.526 57.602 58.100 0.047 0.000 1.182 139 Y CB 1.398 39.852 38.460 -0.010 0.000 1.216 139 Y HN -0.015 nan 8.280 nan 0.000 0.474 140 L N 1.376 122.907 121.223 0.513 0.000 3.128 140 L HA 0.293 4.633 4.340 -0.000 0.000 0.277 140 L C -1.195 175.617 176.870 -0.098 0.000 1.171 140 L CA -0.005 54.978 54.840 0.238 0.000 1.008 140 L CB 0.612 42.715 42.059 0.072 0.000 1.442 140 L HN 0.568 nan 8.230 nan 0.000 0.584 141 Y N -1.338 119.167 120.300 0.343 0.000 2.615 141 Y HA 0.598 5.148 4.550 -0.000 0.000 0.341 141 Y C -0.484 175.612 175.900 0.327 0.000 1.089 141 Y CA -1.077 57.158 58.100 0.226 0.000 1.049 141 Y CB 2.081 40.623 38.460 0.136 0.000 1.296 141 Y HN -0.487 nan 8.280 nan 0.000 0.470 142 V N 2.787 122.959 119.914 0.429 0.000 2.531 142 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 142 V C -1.007 175.293 176.094 0.343 0.000 1.034 142 V CA -0.778 61.731 62.300 0.348 0.000 0.865 142 V CB 1.855 33.762 31.823 0.139 0.000 0.995 142 V HN 0.558 nan 8.190 nan 0.000 0.424 143 L N 6.959 128.333 121.223 0.252 0.000 2.315 143 L HA 0.497 4.837 4.340 -0.000 0.000 0.283 143 L C -0.292 176.616 176.870 0.064 0.000 1.089 143 L CA 0.469 55.244 54.840 -0.108 0.000 0.833 143 L CB 1.118 43.048 42.059 -0.215 0.000 1.170 143 L HN 0.479 nan 8.230 nan 0.000 0.442 144 V N 6.317 126.235 119.914 0.007 0.000 2.350 144 V HA 0.428 4.548 4.120 -0.000 0.000 0.276 144 V C -0.167 175.959 176.094 0.054 0.000 1.028 144 V CA -0.622 61.711 62.300 0.055 0.000 0.860 144 V CB 1.295 33.141 31.823 0.038 0.000 0.990 144 V HN 0.509 nan 8.190 nan 0.000 0.453 145 V N 5.758 125.744 119.914 0.119 0.000 2.409 145 V HA 0.520 4.640 4.120 -0.000 0.000 0.291 145 V C -0.249 175.936 176.094 0.152 0.000 1.020 145 V CA -0.569 61.777 62.300 0.076 0.000 0.848 145 V CB 1.984 33.797 31.823 -0.018 0.000 0.990 145 V HN 0.602 nan 8.190 nan 0.000 0.430 146 V N 3.236 123.234 119.914 0.141 0.000 2.487 146 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 146 V C -0.315 175.965 176.094 0.311 0.000 1.028 146 V CA -0.670 61.743 62.300 0.188 0.000 0.860 146 V CB 1.973 33.895 31.823 0.165 0.000 0.991 146 V HN 0.959 nan 8.190 nan 0.000 0.427 147 D N 3.709 124.305 120.400 0.327 0.000 2.383 147 D HA 0.289 4.929 4.640 -0.000 0.000 0.252 147 D C 1.365 177.889 176.300 0.373 0.000 1.166 147 D CA 0.895 55.157 54.000 0.437 0.000 0.879 147 D CB 1.840 42.883 40.800 0.405 0.000 1.164 147 D HN 0.580 nan 8.370 nan 0.000 0.462 148 G N 3.762 112.807 108.800 0.407 0.000 2.446 148 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 148 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 148 G C 1.302 176.356 174.900 0.258 0.000 1.168 148 G CA 0.620 45.989 45.100 0.448 0.000 0.771 148 G HN 0.567 nan 8.290 nan 0.000 0.551 149 M N 1.269 120.986 119.600 0.196 0.000 2.160 149 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 149 M C 2.745 179.120 176.300 0.125 0.000 1.073 149 M CA 2.237 57.620 55.300 0.138 0.000 1.142 149 M CB -0.604 32.066 32.600 0.116 0.000 1.358 149 M HN 0.390 nan 8.290 nan 0.000 0.422 150 T N -3.153 111.488 114.554 0.144 0.000 3.054 150 T HA 0.212 4.562 4.350 -0.000 0.000 0.259 150 T C 1.507 176.277 174.700 0.117 0.000 1.092 150 T CA 1.112 63.291 62.100 0.132 0.000 1.121 150 T CB -0.266 68.695 68.868 0.155 0.000 0.912 150 T HN 0.659 nan 8.240 nan 0.000 0.489 151 G N 0.890 109.757 108.800 0.112 0.000 2.184 151 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 151 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 151 G C -0.053 174.841 174.900 -0.010 0.000 0.975 151 G CA 0.047 45.174 45.100 0.046 0.000 0.642 151 G HN 0.652 nan 8.290 nan 0.000 0.536 152 F N 2.694 122.552 119.950 -0.153 0.000 2.608 152 F HA 0.443 4.970 4.527 -0.000 0.000 0.380 152 F C 0.875 176.343 175.800 -0.553 0.000 1.083 152 F CA 1.269 59.036 58.000 -0.387 0.000 1.266 152 F CB 0.732 39.410 39.000 -0.537 0.000 1.076 152 F HN 0.028 nan 8.300 nan 0.000 0.574 153 T N 6.316 120.412 114.554 -0.762 0.000 2.797 153 T HA 0.244 4.594 4.350 -0.000 0.000 0.279 153 T C -0.876 173.494 174.700 -0.550 0.000 0.991 153 T CA -0.438 61.384 62.100 -0.463 0.000 0.979 153 T CB 0.703 69.392 68.868 -0.298 0.000 0.943 153 T HN 0.428 nan 8.240 nan 0.000 0.444 154 W N 3.710 124.993 121.300 -0.027 0.000 2.478 154 W HA 0.554 5.214 4.660 -0.000 0.000 0.318 154 W C -0.855 175.558 176.519 -0.176 0.000 1.062 154 W CA -0.938 56.359 57.345 -0.080 0.000 1.210 154 W CB 1.086 30.583 29.460 0.063 0.000 1.325 154 W HN 0.345 nan 8.180 nan 0.000 0.496 155 L N 3.915 125.049 121.223 -0.148 0.000 2.313 155 L HA 0.448 4.788 4.340 -0.000 0.000 0.283 155 L C -1.284 175.423 176.870 -0.272 0.000 1.013 155 L CA -1.005 53.768 54.840 -0.112 0.000 0.816 155 L CB 1.118 43.133 42.059 -0.073 0.000 1.236 155 L HN 0.269 nan 8.230 nan 0.000 0.419 156 Y N 3.507 123.886 120.300 0.132 0.000 2.327 156 Y HA 0.346 4.896 4.550 -0.000 0.000 0.325 156 Y C -2.234 173.784 175.900 0.196 0.000 0.999 156 Y CA -2.434 55.751 58.100 0.142 0.000 1.195 156 Y CB 1.739 40.272 38.460 0.122 0.000 1.132 156 Y HN 0.373 nan 8.280 nan 0.000 0.455 157 P HA 0.168 nan 4.420 nan 0.000 0.276 157 P C -0.251 177.282 177.300 0.389 0.000 1.230 157 P CA 0.028 63.323 63.100 0.325 0.000 0.776 157 P CB 1.599 33.331 31.700 0.052 0.000 0.888 158 T N -1.177 113.726 114.554 0.581 0.000 2.838 158 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 158 T C 0.767 175.820 174.700 0.588 0.000 1.113 158 T CA -0.730 61.707 62.100 0.562 0.000 1.008 158 T CB 1.795 70.917 68.868 0.423 0.000 1.259 158 T HN 0.388 nan 8.240 nan 0.000 0.520 159 K N -0.078 120.520 120.400 0.330 0.000 2.352 159 K HA 0.500 4.820 4.320 -0.000 0.000 0.194 159 K C 0.334 177.058 176.600 0.207 0.000 1.038 159 K CA 0.039 56.444 56.287 0.197 0.000 1.023 159 K CB 0.276 32.776 32.500 0.001 0.000 0.840 159 K HN 0.834 nan 8.250 nan 0.000 0.519 160 A N 1.946 124.817 122.820 0.085 0.000 2.587 160 A HA 0.523 4.843 4.320 -0.000 0.000 0.293 160 A C -2.870 174.331 177.584 -0.640 0.000 1.087 160 A CA -1.265 50.648 52.037 -0.207 0.000 0.692 160 A CB 1.758 20.652 19.000 -0.178 0.000 1.291 160 A HN 0.045 nan 8.150 nan 0.000 0.407 161 P HA 0.225 nan 4.420 nan 0.000 0.214 161 P C -0.301 176.395 177.300 -1.008 0.000 1.849 161 P CA 0.105 62.134 63.100 -1.784 0.000 1.022 161 P CB -0.061 30.599 31.700 -1.733 0.000 1.912 162 S N -0.716 114.629 115.700 -0.592 0.000 2.664 162 S HA 0.398 4.868 4.470 -0.000 0.000 0.304 162 S C 1.275 175.762 174.600 -0.188 0.000 1.099 162 S CA -0.346 57.661 58.200 -0.321 0.000 1.003 162 S CB 0.704 63.781 63.200 -0.204 0.000 1.092 162 S HN 0.050 nan 8.310 nan 0.000 0.525 163 T N 2.278 116.742 114.554 -0.149 0.000 2.652 163 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 163 T C 2.206 176.896 174.700 -0.016 0.000 1.039 163 T CA 2.300 64.362 62.100 -0.063 0.000 1.153 163 T CB -0.912 67.966 68.868 0.016 0.000 0.863 163 T HN 0.909 nan 8.240 nan 0.000 0.428 164 S N 1.950 117.637 115.700 -0.021 0.000 2.399 164 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 164 S C 2.378 176.970 174.600 -0.013 0.000 1.022 164 S CA 0.931 59.123 58.200 -0.014 0.000 0.983 164 S CB -0.581 62.616 63.200 -0.005 0.000 0.803 164 S HN 0.522 nan 8.310 nan 0.000 0.480 165 A N 1.653 124.477 122.820 0.007 0.000 1.968 165 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 165 A C 2.346 179.963 177.584 0.055 0.000 1.169 165 A CA 1.724 53.796 52.037 0.060 0.000 0.638 165 A CB -1.305 17.761 19.000 0.110 0.000 0.812 165 A HN 0.573 nan 8.150 nan 0.000 0.446 166 T N -0.439 114.143 114.554 0.046 0.000 2.732 166 T HA -0.087 4.263 4.350 -0.000 0.000 0.261 166 T C 1.890 176.486 174.700 -0.174 0.000 1.040 166 T CA 1.416 63.509 62.100 -0.012 0.000 1.145 166 T CB -0.513 68.352 68.868 -0.004 0.000 0.866 166 T HN 0.116 nan 8.240 nan 0.000 0.427 167 V N 2.098 121.870 119.914 -0.237 0.000 2.324 167 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 167 V C 2.556 178.441 176.094 -0.349 0.000 1.060 167 V CA 2.010 63.956 62.300 -0.590 0.000 1.042 167 V CB -0.605 30.931 31.823 -0.477 0.000 0.650 167 V HN 0.486 nan 8.190 nan 0.000 0.450 168 K N -0.067 120.235 120.400 -0.164 0.000 2.057 168 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 168 K C 2.281 178.805 176.600 -0.127 0.000 1.049 168 K CA 1.944 58.182 56.287 -0.081 0.000 0.931 168 K CB -0.223 32.269 32.500 -0.013 0.000 0.714 168 K HN 0.462 nan 8.250 nan 0.000 0.440 169 S N 1.247 116.820 115.700 -0.210 0.000 2.368 169 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 169 S C 1.856 176.116 174.600 -0.566 0.000 1.029 169 S CA 1.111 59.013 58.200 -0.497 0.000 0.988 169 S CB -0.188 62.666 63.200 -0.578 0.000 0.838 169 S HN 0.270 nan 8.310 nan 0.000 0.462 170 L N 1.657 122.666 121.223 -0.355 0.000 2.217 170 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 170 L C 2.084 178.977 176.870 0.038 0.000 1.107 170 L CA 0.587 55.319 54.840 -0.180 0.000 0.783 170 L CB -0.603 41.370 42.059 -0.143 0.000 0.919 170 L HN 0.252 nan 8.230 nan 0.000 0.442 171 N N -0.090 118.635 118.700 0.041 0.000 2.166 171 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 171 N C 1.870 177.432 175.510 0.087 0.000 1.019 171 N CA 1.188 54.338 53.050 0.167 0.000 0.856 171 N CB -0.275 38.300 38.487 0.146 0.000 0.993 171 N HN 0.119 nan 8.380 nan 0.000 0.426 172 V N 1.351 121.270 119.914 0.009 0.000 2.244 172 V HA -0.172 3.947 4.120 -0.000 0.000 0.244 172 V C 2.404 178.524 176.094 0.043 0.000 1.042 172 V CA 1.064 63.388 62.300 0.041 0.000 1.006 172 V CB -0.676 31.189 31.823 0.071 0.000 0.641 172 V HN 0.185 nan 8.190 nan 0.000 0.446 173 L N 1.337 122.534 121.223 -0.044 0.000 2.013 173 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 173 L C 2.504 179.412 176.870 0.063 0.000 1.073 173 L CA 2.896 57.675 54.840 -0.101 0.000 0.753 173 L CB -1.181 40.688 42.059 -0.315 0.000 0.890 173 L HN 0.623 nan 8.230 nan 0.000 0.432 174 T N -4.413 110.224 114.554 0.139 0.000 3.194 174 T HA 0.046 4.396 4.350 -0.000 0.000 0.251 174 T C 1.585 176.344 174.700 0.097 0.000 1.132 174 T CA 0.734 62.951 62.100 0.195 0.000 1.028 174 T CB -0.507 68.497 68.868 0.226 0.000 0.976 174 T HN 0.306 nan 8.240 nan 0.000 0.535 175 S N 1.015 116.760 115.700 0.075 0.000 2.489 175 S HA 0.159 4.629 4.470 -0.000 0.000 0.228 175 S C 1.734 176.333 174.600 -0.002 0.000 0.995 175 S CA 0.119 58.342 58.200 0.038 0.000 0.934 175 S CB -0.180 63.052 63.200 0.053 0.000 0.771 175 S HN 0.451 nan 8.310 nan 0.000 0.522 176 I N 1.154 121.723 120.570 -0.003 0.000 2.277 176 I HA 0.209 4.379 4.170 -0.000 0.000 0.243 176 I C 1.069 177.006 176.117 -0.299 0.000 1.094 176 I CA 0.673 61.911 61.300 -0.104 0.000 1.393 176 I CB -1.218 36.762 38.000 -0.032 0.000 1.078 176 I HN 0.214 nan 8.210 nan 0.000 0.417 177 A N 0.206 122.841 122.820 -0.308 0.000 2.583 177 A HA 0.595 4.915 4.320 -0.000 0.000 0.292 177 A C -1.097 176.462 177.584 -0.041 0.000 1.045 177 A CA -0.573 51.220 52.037 -0.408 0.000 0.672 177 A CB 0.628 19.002 19.000 -1.044 0.000 1.283 177 A HN 0.049 nan 8.150 nan 0.000 0.419 178 I N 2.855 123.393 120.570 -0.055 0.000 2.312 178 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 178 I C -1.890 174.214 176.117 -0.022 0.000 1.031 178 I CA -1.764 59.525 61.300 -0.018 0.000 1.293 178 I CB 1.537 39.477 38.000 -0.100 0.000 1.403 178 I HN 0.437 nan 8.210 nan 0.000 0.484 179 P HA 0.191 nan 4.420 nan 0.000 0.271 179 P C 0.019 177.169 177.300 -0.250 0.000 1.218 179 P CA -0.300 62.575 63.100 -0.375 0.000 0.780 179 P CB 1.191 32.293 31.700 -0.997 0.000 0.901 180 R N 0.917 121.289 120.500 -0.214 0.000 2.073 180 R HA 0.090 4.430 4.340 -0.000 0.000 0.229 180 R C 0.341 176.565 176.300 -0.126 0.000 1.120 180 R CA 1.049 57.062 56.100 -0.145 0.000 0.967 180 R CB -0.039 30.191 30.300 -0.117 0.000 0.862 180 R HN 0.325 nan 8.270 nan 0.000 0.436 181 V N 1.016 120.824 119.914 -0.177 0.000 2.709 181 V HA 0.370 4.490 4.120 -0.000 0.000 0.308 181 V C -0.735 175.239 176.094 -0.199 0.000 1.062 181 V CA -0.785 61.441 62.300 -0.122 0.000 0.901 181 V CB 2.395 34.174 31.823 -0.073 0.000 1.003 181 V HN 0.062 nan 8.190 nan 0.000 0.425 182 I N 4.040 124.521 120.570 -0.149 0.000 2.406 182 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 182 I C -0.467 175.543 176.117 -0.180 0.000 0.999 182 I CA -0.501 60.732 61.300 -0.112 0.000 1.124 182 I CB 1.450 39.459 38.000 0.015 0.000 1.289 182 I HN 0.649 nan 8.210 nan 0.000 0.441 183 H N 6.043 124.941 119.070 -0.287 0.000 2.467 183 H HA 0.621 5.177 4.556 -0.000 0.000 0.326 183 H C -0.946 174.291 175.328 -0.150 0.000 1.094 183 H CA -0.123 55.784 56.048 -0.236 0.000 1.253 183 H CB 1.701 31.323 29.762 -0.232 0.000 1.439 183 H HN 0.743 nan 8.280 nan 0.000 0.479 184 S N 3.069 118.370 115.700 -0.666 0.000 2.625 184 S HA 0.239 4.709 4.470 -0.000 0.000 0.271 184 S C -0.847 173.632 174.600 -0.202 0.000 1.161 184 S CA -1.015 56.941 58.200 -0.406 0.000 0.820 184 S CB 1.933 64.725 63.200 -0.681 0.000 1.137 184 S HN 0.685 nan 8.310 nan 0.000 0.470 185 D N 0.147 120.595 120.400 0.080 0.000 2.356 185 D HA 0.163 4.803 4.640 -0.000 0.000 0.258 185 D C 0.248 176.763 176.300 0.359 0.000 1.279 185 D CA -0.319 53.807 54.000 0.209 0.000 1.016 185 D CB -0.045 40.876 40.800 0.203 0.000 1.107 185 D HN 0.662 nan 8.370 nan 0.000 0.544 186 Q N -0.847 119.082 119.800 0.215 0.000 2.225 186 Q HA 0.262 4.602 4.340 -0.000 0.000 0.222 186 Q C 0.445 176.473 176.000 0.047 0.000 0.887 186 Q CA -0.378 55.471 55.803 0.077 0.000 0.958 186 Q CB 0.392 29.095 28.738 -0.059 0.000 1.058 186 Q HN 0.558 nan 8.270 nan 0.000 0.459 187 G N 0.269 109.144 108.800 0.124 0.000 2.368 187 G HA2 0.059 4.019 3.960 -0.000 0.000 0.233 187 G HA3 0.059 4.019 3.960 -0.000 0.000 0.233 187 G C 0.989 175.757 174.900 -0.220 0.000 1.267 187 G CA 0.298 45.344 45.100 -0.088 0.000 0.873 187 G HN 0.390 nan 8.290 nan 0.000 0.539 188 A N 2.614 125.293 122.820 -0.235 0.000 1.986 188 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 188 A C 2.761 180.184 177.584 -0.267 0.000 1.171 188 A CA 2.456 54.369 52.037 -0.207 0.000 0.640 188 A CB -0.552 18.342 19.000 -0.177 0.000 0.811 188 A HN 1.492 nan 8.150 nan 0.000 0.451 189 A N -1.415 121.114 122.820 -0.485 0.000 2.019 189 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 189 A C 1.649 178.925 177.584 -0.514 0.000 1.164 189 A CA 1.503 53.210 52.037 -0.550 0.000 0.644 189 A CB -0.563 18.003 19.000 -0.723 0.000 0.805 189 A HN 0.504 nan 8.150 nan 0.000 0.449 190 F N -0.513 119.326 119.950 -0.184 0.000 2.717 190 F HA 0.099 4.626 4.527 -0.000 0.000 0.295 190 F C 2.279 178.206 175.800 0.212 0.000 1.117 190 F CA 1.075 58.964 58.000 -0.186 0.000 1.361 190 F CB -0.629 38.375 39.000 0.007 0.000 1.112 190 F HN 0.247 nan 8.300 nan 0.000 0.594 191 T N -2.832 111.832 114.554 0.183 0.000 3.069 191 T HA 0.145 4.495 4.350 -0.000 0.000 0.252 191 T C 0.811 175.565 174.700 0.091 0.000 1.053 191 T CA 0.092 62.222 62.100 0.049 0.000 0.964 191 T CB -0.720 68.029 68.868 -0.198 0.000 1.005 191 T HN 0.084 nan 8.240 nan 0.000 0.532 192 S N 0.883 116.663 115.700 0.133 0.000 2.572 192 S HA 0.295 4.765 4.470 -0.000 0.000 0.279 192 S C 1.465 176.165 174.600 0.166 0.000 1.341 192 S CA -0.133 58.136 58.200 0.114 0.000 1.043 192 S CB 1.407 64.661 63.200 0.089 0.000 0.887 192 S HN 0.192 nan 8.310 nan 0.000 0.516 193 S N 2.195 117.961 115.700 0.110 0.000 2.365 193 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 193 S C 1.874 176.556 174.600 0.136 0.000 1.039 193 S CA 2.128 60.392 58.200 0.107 0.000 1.033 193 S CB -1.228 62.013 63.200 0.069 0.000 0.887 193 S HN 0.892 nan 8.310 nan 0.000 0.447 194 T N 0.956 115.595 114.554 0.142 0.000 2.684 194 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 194 T C 1.369 176.217 174.700 0.248 0.000 1.036 194 T CA 1.538 63.736 62.100 0.162 0.000 1.148 194 T CB -0.522 68.424 68.868 0.130 0.000 0.863 194 T HN 0.495 nan 8.240 nan 0.000 0.436 195 F N 1.900 121.937 119.950 0.145 0.000 2.186 195 F HA 0.105 4.632 4.527 -0.000 0.000 0.299 195 F C 2.422 178.394 175.800 0.286 0.000 1.090 195 F CA 0.632 58.763 58.000 0.218 0.000 1.307 195 F CB -0.595 38.529 39.000 0.205 0.000 1.019 195 F HN 0.133 nan 8.300 nan 0.000 0.489 196 A N -0.040 122.933 122.820 0.256 0.000 1.902 196 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 196 A C 2.110 179.724 177.584 0.050 0.000 1.181 196 A CA 1.882 54.006 52.037 0.144 0.000 0.623 196 A CB -0.807 18.296 19.000 0.172 0.000 0.818 196 A HN 0.515 nan 8.150 nan 0.000 0.443 197 E N -1.713 118.534 120.200 0.078 0.000 2.110 197 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 197 E C 1.725 178.335 176.600 0.017 0.000 0.988 197 E CA 1.242 57.669 56.400 0.044 0.000 0.804 197 E CB -0.247 29.494 29.700 0.069 0.000 0.745 197 E HN 0.858 nan 8.360 nan 0.000 0.458 198 W N 1.497 122.711 121.300 -0.143 0.000 2.355 198 W HA -0.219 4.441 4.660 -0.000 0.000 0.309 198 W C 2.362 178.724 176.519 -0.262 0.000 1.206 198 W CA 2.231 59.456 57.345 -0.199 0.000 1.284 198 W CB -0.329 28.986 29.460 -0.241 0.000 1.145 198 W HN 0.023 nan 8.180 nan 0.000 0.502 199 A N 0.409 123.052 122.820 -0.296 0.000 1.898 199 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 199 A C 2.034 179.411 177.584 -0.345 0.000 1.181 199 A CA 2.001 53.774 52.037 -0.439 0.000 0.620 199 A CB -1.071 17.770 19.000 -0.265 0.000 0.819 199 A HN 0.398 nan 8.150 nan 0.000 0.442 200 K N 0.055 120.331 120.400 -0.206 0.000 2.063 200 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 200 K C 2.020 178.510 176.600 -0.184 0.000 1.048 200 K CA 1.915 58.115 56.287 -0.145 0.000 0.928 200 K CB -0.182 32.274 32.500 -0.075 0.000 0.713 200 K HN 0.649 nan 8.250 nan 0.000 0.442 201 E N 0.273 120.333 120.200 -0.235 0.000 2.015 201 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 201 E C 1.718 178.130 176.600 -0.312 0.000 0.991 201 E CA 0.951 57.207 56.400 -0.239 0.000 0.802 201 E CB 0.059 29.628 29.700 -0.218 0.000 0.759 201 E HN 0.212 nan 8.360 nan 0.000 0.447 202 R N -0.211 119.984 120.500 -0.509 0.000 2.341 202 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 202 R C 1.390 177.485 176.300 -0.342 0.000 1.082 202 R CA 0.912 56.711 56.100 -0.502 0.000 1.017 202 R CB -0.805 29.000 30.300 -0.824 0.000 0.860 202 R HN 0.441 nan 8.270 nan 0.000 0.473 203 G N 1.356 109.986 108.800 -0.285 0.000 2.149 203 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 203 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 203 G C 0.022 174.818 174.900 -0.173 0.000 1.018 203 G CA 0.030 45.016 45.100 -0.190 0.000 0.728 203 G HN 0.316 nan 8.290 nan 0.000 0.508 204 I N 0.359 120.798 120.570 -0.218 0.000 2.385 204 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 204 I C 0.593 176.651 176.117 -0.097 0.000 0.988 204 I CA -1.153 60.046 61.300 -0.168 0.000 1.265 204 I CB 1.248 39.122 38.000 -0.211 0.000 1.388 204 I HN 0.257 nan 8.210 nan 0.000 0.480 205 H N 6.506 125.490 119.070 -0.143 0.000 2.527 205 H HA 0.499 5.055 4.556 -0.000 0.000 0.321 205 H C -1.149 174.094 175.328 -0.142 0.000 1.087 205 H CA -0.262 55.714 56.048 -0.121 0.000 1.337 205 H CB 0.830 30.528 29.762 -0.107 0.000 1.440 205 H HN 0.433 nan 8.280 nan 0.000 0.490 206 L N 4.957 125.757 121.223 -0.704 0.000 2.295 206 L HA 0.343 4.683 4.340 -0.000 0.000 0.285 206 L C -0.027 176.275 176.870 -0.946 0.000 1.035 206 L CA -0.446 53.990 54.840 -0.674 0.000 0.806 206 L CB 1.371 43.138 42.059 -0.487 0.000 1.214 206 L HN 0.704 nan 8.230 nan 0.000 0.426 207 E N 3.362 123.122 120.200 -0.733 0.000 2.218 207 E HA 0.447 4.797 4.350 -0.000 0.000 0.263 207 E C -1.603 174.675 176.600 -0.537 0.000 0.879 207 E CA -0.605 55.542 56.400 -0.421 0.000 0.762 207 E CB 1.278 30.974 29.700 -0.007 0.000 1.166 207 E HN 0.278 nan 8.360 nan 0.000 0.415 208 F N 1.314 121.237 119.950 -0.046 0.000 2.432 208 F HA 0.340 4.867 4.527 -0.000 0.000 0.329 208 F C 0.837 176.649 175.800 0.019 0.000 1.076 208 F CA -0.755 57.191 58.000 -0.091 0.000 1.018 208 F CB 1.872 40.876 39.000 0.007 0.000 1.201 208 F HN 0.244 nan 8.300 nan 0.000 0.489 209 S N 0.821 116.638 115.700 0.196 0.000 2.533 209 S HA 0.393 4.863 4.470 -0.000 0.000 0.282 209 S C 0.180 174.928 174.600 0.248 0.000 1.304 209 S CA -0.390 57.973 58.200 0.272 0.000 1.063 209 S CB 0.164 63.499 63.200 0.225 0.000 0.881 209 S HN 0.747 nan 8.310 nan 0.000 0.493 210 T N 1.098 115.807 114.554 0.258 0.000 2.858 210 T HA 0.564 4.914 4.350 -0.000 0.000 0.285 210 T C -2.492 172.263 174.700 0.092 0.000 1.052 210 T CA -1.831 60.389 62.100 0.200 0.000 1.009 210 T CB 1.027 70.078 68.868 0.304 0.000 1.241 210 T HN 0.194 nan 8.240 nan 0.000 0.542 211 P HA 0.110 nan 4.420 nan 0.000 0.225 211 P C 0.558 177.638 177.300 -0.367 0.000 1.156 211 P CA 0.775 63.740 63.100 -0.225 0.000 0.787 211 P CB -0.173 31.297 31.700 -0.384 0.000 0.802 212 Y N -1.423 118.774 120.300 -0.172 0.000 2.476 212 Y HA 0.086 4.636 4.550 -0.000 0.000 0.283 212 Y C 0.657 176.224 175.900 -0.555 0.000 1.109 212 Y CA 0.517 58.362 58.100 -0.424 0.000 1.246 212 Y CB -0.300 37.785 38.460 -0.624 0.000 1.068 212 Y HN 0.081 nan 8.280 nan 0.000 0.552 213 H N -0.183 119.021 119.070 0.224 0.000 2.569 213 H HA 0.248 4.804 4.556 -0.000 0.000 0.247 213 H C -2.579 172.858 175.328 0.183 0.000 1.346 213 H CA -2.293 53.867 56.048 0.187 0.000 1.502 213 H CB 0.379 30.259 29.762 0.198 0.000 1.512 213 H HN -0.031 nan 8.280 nan 0.000 0.502 220 V N 3.077 122.925 119.914 -0.109 0.000 3.620 220 V HA 0.066 4.186 4.120 -0.000 0.000 0.286 220 V C 1.476 177.409 176.094 -0.268 0.000 1.288 220 V CA 0.922 63.116 62.300 -0.177 0.000 1.178 220 V CB 0.192 31.899 31.823 -0.192 0.000 0.986 220 V HN 0.586 nan 8.190 nan 0.000 0.431 221 E N 0.231 120.315 120.200 -0.194 0.000 2.230 221 E HA -0.049 4.300 4.350 -0.000 0.000 0.192 221 E C 2.105 178.642 176.600 -0.106 0.000 0.987 221 E CA 0.187 56.488 56.400 -0.166 0.000 0.841 221 E CB 0.081 29.733 29.700 -0.080 0.000 0.783 221 E HN 0.319 nan 8.360 nan 0.000 0.481 222 R N 1.782 122.230 120.500 -0.086 0.000 2.075 222 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 222 R C 2.163 178.419 176.300 -0.073 0.000 1.114 222 R CA 0.774 56.837 56.100 -0.061 0.000 0.972 222 R CB -0.373 29.899 30.300 -0.047 0.000 0.869 222 R HN 0.030 nan 8.270 nan 0.000 0.437 223 K N 1.003 121.346 120.400 -0.096 0.000 2.015 223 K HA -0.188 4.132 4.320 -0.000 0.000 0.216 223 K C 1.488 178.027 176.600 -0.102 0.000 1.052 223 K CA 1.892 58.119 56.287 -0.100 0.000 0.937 223 K CB -0.258 32.170 32.500 -0.119 0.000 0.719 223 K HN 0.101 nan 8.250 nan 0.000 0.446 224 N N 0.618 119.235 118.700 -0.137 0.000 2.104 224 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 224 N C 1.924 177.398 175.510 -0.059 0.000 1.024 224 N CA 1.410 54.392 53.050 -0.113 0.000 0.853 224 N CB -0.659 37.727 38.487 -0.168 0.000 1.008 224 N HN 0.216 nan 8.380 nan 0.000 0.424 225 S N 0.509 116.179 115.700 -0.050 0.000 2.368 225 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 225 S C 1.298 175.884 174.600 -0.024 0.000 1.029 225 S CA 1.012 59.200 58.200 -0.021 0.000 0.988 225 S CB -0.169 63.025 63.200 -0.012 0.000 0.838 225 S HN 0.179 nan 8.310 nan 0.000 0.462 226 D N 1.023 121.401 120.400 -0.036 0.000 2.117 226 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 226 D C 1.946 178.222 176.300 -0.039 0.000 0.987 226 D CA 0.989 54.968 54.000 -0.035 0.000 0.829 226 D CB -0.365 40.411 40.800 -0.041 0.000 0.961 226 D HN 0.370 nan 8.370 nan 0.000 0.460 227 M N 0.871 120.442 119.600 -0.048 0.000 2.117 227 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 227 M C 1.579 177.852 176.300 -0.044 0.000 1.065 227 M CA 1.486 56.755 55.300 -0.053 0.000 1.114 227 M CB -0.197 32.364 32.600 -0.065 0.000 1.361 227 M HN -0.181 nan 8.290 nan 0.000 0.408 228 K N -0.505 119.876 120.400 -0.030 0.000 2.211 228 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 228 K C 2.207 178.793 176.600 -0.023 0.000 1.050 228 K CA 0.993 57.270 56.287 -0.017 0.000 0.945 228 K CB -0.129 32.376 32.500 0.009 0.000 0.732 228 K HN 0.349 nan 8.250 nan 0.000 0.451 229 R N 0.919 121.404 120.500 -0.024 0.000 2.062 229 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 229 R C 2.215 178.491 176.300 -0.039 0.000 1.128 229 R CA 0.788 56.871 56.100 -0.028 0.000 0.960 229 R CB -0.237 30.050 30.300 -0.023 0.000 0.855 229 R HN 0.198 nan 8.270 nan 0.000 0.432 230 L N 1.036 122.234 121.223 -0.041 0.000 1.990 230 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 230 L C 2.139 178.976 176.870 -0.056 0.000 1.072 230 L CA 1.638 56.450 54.840 -0.046 0.000 0.755 230 L CB -0.400 41.630 42.059 -0.048 0.000 0.889 230 L HN 0.267 nan 8.230 nan 0.000 0.432 231 L N -0.166 121.020 121.223 -0.061 0.000 2.042 231 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 231 L C 2.621 179.428 176.870 -0.105 0.000 1.076 231 L CA 2.248 57.042 54.840 -0.077 0.000 0.749 231 L CB -1.260 40.756 42.059 -0.071 0.000 0.893 231 L HN 0.286 nan 8.230 nan 0.000 0.432 232 T N -1.121 113.374 114.554 -0.098 0.000 2.746 232 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 232 T C 2.004 176.631 174.700 -0.121 0.000 1.039 232 T CA 1.178 63.201 62.100 -0.127 0.000 1.142 232 T CB -0.109 68.706 68.868 -0.090 0.000 0.866 232 T HN 0.170 nan 8.240 nan 0.000 0.444 233 K N 0.991 121.343 120.400 -0.081 0.000 2.097 233 K HA 0.062 4.382 4.320 -0.000 0.000 0.205 233 K C 2.287 178.853 176.600 -0.057 0.000 1.050 233 K CA 0.913 57.163 56.287 -0.062 0.000 0.938 233 K CB -0.471 32.003 32.500 -0.043 0.000 0.718 233 K HN 0.350 nan 8.250 nan 0.000 0.442 234 L N 0.843 122.031 121.223 -0.058 0.000 2.083 234 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 234 L C 2.347 179.199 176.870 -0.030 0.000 1.083 234 L CA 0.978 55.795 54.840 -0.038 0.000 0.752 234 L CB -0.228 41.807 42.059 -0.038 0.000 0.899 234 L HN 0.154 nan 8.230 nan 0.000 0.433 235 L N -1.866 119.298 121.223 -0.098 0.000 2.202 235 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 235 L C 2.382 179.160 176.870 -0.153 0.000 1.083 235 L CA 0.290 55.038 54.840 -0.154 0.000 0.790 235 L CB -0.413 41.361 42.059 -0.475 0.000 0.942 235 L HN 0.008 nan 8.230 nan 0.000 0.452 236 V N 0.687 120.505 119.914 -0.160 0.000 2.626 236 V HA -0.117 4.003 4.120 -0.000 0.000 0.252 236 V C 2.537 178.632 176.094 0.002 0.000 1.067 236 V CA 1.761 64.014 62.300 -0.078 0.000 1.081 236 V CB -0.965 30.805 31.823 -0.089 0.000 0.686 236 V HN 0.552 nan 8.190 nan 0.000 0.468 237 G N 0.045 108.845 108.800 0.001 0.000 2.559 237 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.216 237 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.216 237 G C 1.107 176.039 174.900 0.054 0.000 1.126 237 G CA -0.001 45.112 45.100 0.021 0.000 0.778 237 G HN 0.482 nan 8.290 nan 0.000 0.543 238 R N -0.046 120.514 120.500 0.099 0.000 2.835 238 R HA 0.227 4.567 4.340 -0.000 0.000 0.290 238 R C -1.847 174.592 176.300 0.232 0.000 1.410 238 R CA -1.402 54.782 56.100 0.141 0.000 1.590 238 R CB 1.426 31.813 30.300 0.146 0.000 1.288 238 R HN 0.081 nan 8.270 nan 0.000 0.637 239 P HA -0.201 nan 4.420 nan 0.000 0.216 239 P C 1.186 178.621 177.300 0.225 0.000 1.150 239 P CA 1.568 64.810 63.100 0.237 0.000 0.843 239 P CB 0.309 32.085 31.700 0.126 0.000 0.787 240 T N -4.233 110.391 114.554 0.116 0.000 3.001 240 T HA 0.130 4.480 4.350 -0.000 0.000 0.251 240 T C 1.205 175.892 174.700 -0.023 0.000 1.040 240 T CA -0.014 62.104 62.100 0.031 0.000 0.985 240 T CB -0.338 68.543 68.868 0.021 0.000 1.011 240 T HN 0.250 nan 8.240 nan 0.000 0.509 241 K N 0.602 121.018 120.400 0.026 0.000 2.413 241 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 241 K C 1.929 178.552 176.600 0.040 0.000 1.041 241 K CA -0.540 55.753 56.287 0.011 0.000 1.082 241 K CB -0.283 32.236 32.500 0.032 0.000 0.871 241 K HN 0.562 nan 8.250 nan 0.000 0.535 242 W N 0.836 122.175 121.300 0.066 0.000 2.363 242 W HA -0.257 4.403 4.660 -0.000 0.000 0.296 242 W C 1.351 177.897 176.519 0.045 0.000 1.212 242 W CA 0.574 57.945 57.345 0.043 0.000 1.260 242 W CB -1.019 28.466 29.460 0.041 0.000 1.131 242 W HN 0.110 nan 8.180 nan 0.000 0.530 243 Y N 2.922 122.861 120.300 -0.603 0.000 2.145 243 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 243 Y C 2.203 177.985 175.900 -0.197 0.000 1.145 243 Y CA 2.493 60.254 58.100 -0.565 0.000 1.148 243 Y CB -0.873 37.134 38.460 -0.755 0.000 0.981 243 Y HN -0.208 nan 8.280 nan 0.000 0.507 244 D N 0.344 120.602 120.400 -0.236 0.000 2.178 244 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 244 D C 1.927 178.113 176.300 -0.191 0.000 0.980 244 D CA 1.515 55.380 54.000 -0.224 0.000 0.842 244 D CB -0.170 40.605 40.800 -0.041 0.000 0.948 244 D HN 0.443 nan 8.370 nan 0.000 0.472 245 L N 0.185 121.348 121.223 -0.100 0.000 2.567 245 L HA 0.090 4.430 4.340 -0.000 0.000 0.225 245 L C 2.344 179.186 176.870 -0.048 0.000 1.119 245 L CA -0.124 54.689 54.840 -0.045 0.000 0.871 245 L CB 0.148 42.218 42.059 0.019 0.000 1.036 245 L HN 0.001 nan 8.230 nan 0.000 0.459 246 L N 0.746 121.928 121.223 -0.068 0.000 2.021 246 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 246 L C -0.154 176.662 176.870 -0.089 0.000 1.074 246 L CA 2.083 56.897 54.840 -0.044 0.000 0.760 246 L CB -1.304 40.727 42.059 -0.048 0.000 0.889 246 L HN 0.248 nan 8.230 nan 0.000 0.433 247 P HA -0.140 nan 4.420 nan 0.000 0.216 247 P C 1.894 179.148 177.300 -0.077 0.000 1.150 247 P CA 1.099 64.142 63.100 -0.095 0.000 0.837 247 P CB 0.089 31.734 31.700 -0.091 0.000 0.786 248 V N -0.472 119.398 119.914 -0.073 0.000 2.295 248 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 248 V C 2.456 178.500 176.094 -0.082 0.000 1.049 248 V CA 1.822 64.080 62.300 -0.070 0.000 1.024 248 V CB -1.316 30.474 31.823 -0.055 0.000 0.648 248 V HN -0.037 nan 8.190 nan 0.000 0.447 249 V N -0.111 119.761 119.914 -0.070 0.000 2.252 249 V HA -0.399 3.721 4.120 -0.000 0.000 0.249 249 V C 2.430 178.454 176.094 -0.118 0.000 1.056 249 V CA 2.642 64.895 62.300 -0.078 0.000 1.022 249 V CB -0.812 30.980 31.823 -0.051 0.000 0.641 249 V HN 0.641 nan 8.190 nan 0.000 0.445 250 Q N -0.721 119.003 119.800 -0.127 0.000 2.050 250 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 250 Q C 2.386 178.257 176.000 -0.215 0.000 0.980 250 Q CA 1.755 57.447 55.803 -0.185 0.000 0.840 250 Q CB -0.202 28.432 28.738 -0.172 0.000 0.898 250 Q HN 0.564 nan 8.270 nan 0.000 0.424 251 L N 0.572 121.705 121.223 -0.149 0.000 1.989 251 L HA -0.198 4.141 4.340 -0.000 0.000 0.211 251 L C 2.320 179.068 176.870 -0.204 0.000 1.071 251 L CA 2.236 56.990 54.840 -0.144 0.000 0.749 251 L CB -1.401 40.600 42.059 -0.097 0.000 0.890 251 L HN 0.408 nan 8.230 nan 0.000 0.431 252 A N 0.017 122.728 122.820 -0.182 0.000 1.873 252 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 252 A C 2.261 179.739 177.584 -0.176 0.000 1.193 252 A CA 2.451 54.383 52.037 -0.176 0.000 0.629 252 A CB -0.629 18.291 19.000 -0.132 0.000 0.826 252 A HN 0.552 nan 8.150 nan 0.000 0.447 253 M N -0.523 118.966 119.600 -0.186 0.000 2.106 253 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 253 M C 1.279 177.435 176.300 -0.239 0.000 1.068 253 M CA 1.547 56.727 55.300 -0.200 0.000 1.100 253 M CB -0.469 31.996 32.600 -0.225 0.000 1.351 253 M HN 0.393 nan 8.290 nan 0.000 0.404 254 N N 0.163 118.671 118.700 -0.320 0.000 2.412 254 N HA 0.013 4.753 4.740 -0.000 0.000 0.184 254 N C 0.006 175.454 175.510 -0.102 0.000 1.101 254 N CA 0.598 53.433 53.050 -0.358 0.000 0.881 254 N CB -0.008 38.004 38.487 -0.793 0.000 0.969 254 N HN 0.396 nan 8.380 nan 0.000 0.459 255 N N 0.157 118.779 118.700 -0.129 0.000 2.553 255 N HA 0.112 4.852 4.740 -0.000 0.000 0.298 255 N C -0.836 174.615 175.510 -0.097 0.000 1.596 255 N CA 0.084 53.068 53.050 -0.111 0.000 0.910 255 N CB 1.204 39.503 38.487 -0.313 0.000 1.336 255 N HN -0.127 nan 8.380 nan 0.000 0.497 256 T N 0.544 115.066 114.554 -0.052 0.000 2.848 256 T HA 0.166 4.516 4.350 -0.000 0.000 0.285 256 T C -0.517 174.212 174.700 0.049 0.000 0.995 256 T CA -0.436 61.658 62.100 -0.010 0.000 0.970 256 T CB 1.554 70.397 68.868 -0.043 0.000 0.976 256 T HN 0.165 nan 8.240 nan 0.000 0.441 257 Y N 2.982 123.270 120.300 -0.020 0.000 2.712 257 Y HA 0.245 4.795 4.550 -0.000 0.000 0.333 257 Y C 0.523 176.417 175.900 -0.011 0.000 1.225 257 Y CA 0.373 58.471 58.100 -0.002 0.000 1.499 257 Y CB 0.456 38.908 38.460 -0.015 0.000 1.288 257 Y HN 0.524 nan 8.280 nan 0.000 0.575 258 S N 7.900 123.181 115.700 -0.698 0.000 2.438 258 S HA 0.357 4.827 4.470 -0.000 0.000 0.316 258 S C -1.738 172.305 174.600 -0.928 0.000 1.084 258 S CA -1.786 56.062 58.200 -0.586 0.000 1.107 258 S CB 1.086 64.117 63.200 -0.282 0.000 0.981 258 S HN 0.666 nan 8.310 nan 0.000 0.466 259 P HA -0.102 nan 4.420 nan 0.000 0.218 259 P C 1.306 178.487 177.300 -0.198 0.000 1.146 259 P CA 0.728 63.658 63.100 -0.283 0.000 0.813 259 P CB 0.131 31.811 31.700 -0.032 0.000 0.778 260 V N -1.444 118.357 119.914 -0.188 0.000 2.548 260 V HA -0.097 4.023 4.120 -0.000 0.000 0.249 260 V C 1.944 177.984 176.094 -0.090 0.000 1.055 260 V CA 1.471 63.707 62.300 -0.107 0.000 1.065 260 V CB -0.563 31.211 31.823 -0.082 0.000 0.681 260 V HN 0.104 nan 8.190 nan 0.000 0.462 261 L N -0.757 120.387 121.223 -0.131 0.000 3.229 261 L HA 0.351 4.691 4.340 -0.000 0.000 0.286 261 L C 1.400 178.228 176.870 -0.070 0.000 1.239 261 L CA 0.169 54.986 54.840 -0.037 0.000 1.035 261 L CB 0.224 42.311 42.059 0.048 0.000 1.408 261 L HN 0.164 nan 8.230 nan 0.000 0.593 262 K N -0.694 119.562 120.400 -0.239 0.000 3.572 262 K HA -0.266 4.054 4.320 -0.000 0.000 0.306 262 K C -0.818 175.550 176.600 -0.387 0.000 1.286 262 K CA 1.572 57.704 56.287 -0.259 0.000 1.010 262 K CB -0.848 31.452 32.500 -0.335 0.000 1.268 262 K HN 0.343 nan 8.250 nan 0.000 0.438 263 Y N -0.206 120.087 120.300 -0.012 0.000 2.773 263 Y HA 0.368 4.918 4.550 -0.000 0.000 0.323 263 Y C 0.930 176.838 175.900 0.013 0.000 1.183 263 Y CA -0.092 58.056 58.100 0.080 0.000 1.144 263 Y CB 0.821 39.334 38.460 0.089 0.000 1.340 263 Y HN 0.048 nan 8.280 nan 0.000 0.531 264 T N -2.078 112.655 114.554 0.299 0.000 2.918 264 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 264 T C -2.329 172.489 174.700 0.196 0.000 1.001 264 T CA -2.075 60.135 62.100 0.183 0.000 1.041 264 T CB 1.639 70.621 68.868 0.192 0.000 1.028 264 T HN 0.249 nan 8.240 nan 0.000 0.511 265 P HA -0.145 nan 4.420 nan 0.000 0.217 265 P C 1.450 178.984 177.300 0.391 0.000 1.150 265 P CA 0.983 64.195 63.100 0.186 0.000 0.832 265 P CB -0.155 31.566 31.700 0.036 0.000 0.787 266 H N 0.524 119.809 119.070 0.359 0.000 2.319 266 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 266 H C 1.830 177.414 175.328 0.426 0.000 1.092 266 H CA 1.870 58.255 56.048 0.562 0.000 1.302 266 H CB -0.303 29.721 29.762 0.437 0.000 1.373 266 H HN 0.156 nan 8.280 nan 0.000 0.497 267 Q N 0.026 120.087 119.800 0.435 0.000 2.061 267 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 267 Q C 2.828 178.884 176.000 0.093 0.000 0.984 267 Q CA 1.687 57.649 55.803 0.264 0.000 0.846 267 Q CB -0.006 28.866 28.738 0.223 0.000 0.902 267 Q HN 0.435 nan 8.270 nan 0.000 0.421 268 L N -0.196 121.074 121.223 0.078 0.000 2.141 268 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 268 L C 2.240 179.104 176.870 -0.011 0.000 1.094 268 L CA 0.398 55.237 54.840 -0.002 0.000 0.763 268 L CB -0.236 41.853 42.059 0.049 0.000 0.908 268 L HN 0.255 nan 8.230 nan 0.000 0.437 269 L N -1.236 119.980 121.223 -0.012 0.000 2.068 269 L HA -0.039 4.301 4.340 -0.000 0.000 0.204 269 L C 1.864 178.513 176.870 -0.369 0.000 1.076 269 L CA 1.791 56.497 54.840 -0.223 0.000 0.753 269 L CB -0.295 41.497 42.059 -0.446 0.000 0.910 269 L HN 0.013 nan 8.230 nan 0.000 0.439 270 F N 0.105 119.946 119.950 -0.183 0.000 2.754 270 F HA 0.509 5.036 4.527 -0.000 0.000 0.297 270 F C 1.020 176.787 175.800 -0.056 0.000 1.122 270 F CA 0.449 58.351 58.000 -0.162 0.000 1.400 270 F CB 0.165 38.979 39.000 -0.309 0.000 1.117 270 F HN 0.145 nan 8.300 nan 0.000 0.587 271 G N 0.303 109.160 108.800 0.095 0.000 3.088 271 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.620 271 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.620 271 G C 0.369 175.290 174.900 0.035 0.000 1.375 271 G CA -0.730 44.397 45.100 0.045 0.000 1.016 271 G HN 0.111 nan 8.290 nan 0.000 0.590 272 I N 0.583 121.115 120.570 -0.065 0.000 2.118 272 I HA -0.115 4.055 4.170 -0.000 0.000 0.241 272 I C 1.411 177.538 176.117 0.017 0.000 1.070 272 I CA 1.420 62.650 61.300 -0.117 0.000 1.327 272 I CB 0.009 37.865 38.000 -0.239 0.000 1.034 272 I HN 0.400 nan 8.210 nan 0.000 0.405 273 D N 0.978 121.392 120.400 0.024 0.000 2.894 273 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 273 D C -0.224 176.107 176.300 0.052 0.000 1.291 273 D CA 0.200 54.228 54.000 0.047 0.000 0.840 273 D CB 0.443 41.266 40.800 0.039 0.000 1.044 273 D HN 0.063 nan 8.370 nan 0.000 0.484 274 S N 0.400 116.144 115.700 0.073 0.000 2.508 274 S HA 0.220 4.690 4.470 -0.000 0.000 0.284 274 S C 0.302 174.950 174.600 0.081 0.000 1.192 274 S CA -0.948 57.302 58.200 0.083 0.000 1.070 274 S CB 0.896 64.170 63.200 0.125 0.000 1.004 274 S HN 0.357 nan 8.310 nan 0.000 0.493 275 N N 0.867 119.595 118.700 0.048 0.000 2.452 275 N HA 0.145 4.885 4.740 -0.000 0.000 0.266 275 N C -0.006 175.498 175.510 -0.011 0.000 1.175 275 N CA -0.587 52.477 53.050 0.023 0.000 0.945 275 N CB 0.172 38.661 38.487 0.003 0.000 1.063 275 N HN 0.482 nan 8.380 nan 0.000 0.472 276 T N -0.383 114.168 114.554 -0.004 0.000 2.888 276 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 276 T C -1.349 173.168 174.700 -0.305 0.000 1.001 276 T CA -1.423 60.623 62.100 -0.090 0.000 1.147 276 T CB 0.936 69.872 68.868 0.112 0.000 0.931 276 T HN 0.513 nan 8.240 nan 0.000 0.541 277 P HA 0.184 nan 4.420 nan 0.000 0.263 277 P C -0.853 175.946 177.300 -0.835 0.000 1.386 277 P CA -0.141 62.501 63.100 -0.764 0.000 0.797 277 P CB -0.476 30.717 31.700 -0.845 0.000 1.381 278 F N -0.736 119.162 119.950 -0.086 0.000 2.520 278 F HA 0.600 5.126 4.527 -0.000 0.000 0.322 278 F C 1.501 177.274 175.800 -0.046 0.000 1.103 278 F CA -1.166 56.791 58.000 -0.071 0.000 0.926 278 F CB 0.867 39.813 39.000 -0.090 0.000 1.154 278 F HN -0.232 nan 8.300 nan 0.000 0.453 279 A N 1.620 124.516 122.820 0.127 0.000 1.840 279 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 279 A C 0.856 178.479 177.584 0.066 0.000 1.198 279 A CA 1.147 53.224 52.037 0.066 0.000 0.608 279 A CB -0.321 18.703 19.000 0.041 0.000 0.839 279 A HN 0.618 nan 8.150 nan 0.000 0.443 280 N N 0.120 118.858 118.700 0.063 0.000 2.444 280 N HA 0.114 4.854 4.740 -0.000 0.000 0.262 280 N C 0.621 176.141 175.510 0.018 0.000 0.974 280 N CA -0.258 52.811 53.050 0.031 0.000 0.933 280 N CB 1.332 39.826 38.487 0.011 0.000 1.137 280 N HN 0.454 nan 8.380 nan 0.000 0.498 281 Q N 2.688 122.495 119.800 0.012 0.000 2.311 281 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 281 Q C -0.369 175.594 176.000 -0.061 0.000 0.954 281 Q CA 1.199 56.988 55.803 -0.023 0.000 0.885 281 Q CB 0.267 29.013 28.738 0.012 0.000 0.963 281 Q HN 0.549 nan 8.270 nan 0.000 0.471 282 D N 0.816 121.190 120.400 -0.043 0.000 2.194 282 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 282 D C 1.558 177.820 176.300 -0.062 0.000 0.964 282 D CA 1.957 55.928 54.000 -0.049 0.000 0.846 282 D CB 0.385 41.165 40.800 -0.033 0.000 0.962 282 D HN 0.548 nan 8.370 nan 0.000 0.490 283 T N -2.507 112.010 114.554 -0.062 0.000 2.969 283 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 283 T C 1.289 175.929 174.700 -0.100 0.000 1.021 283 T CA -0.172 61.888 62.100 -0.067 0.000 1.003 283 T CB 0.374 69.218 68.868 -0.040 0.000 1.040 283 T HN 0.110 nan 8.240 nan 0.000 0.492 284 L N 2.289 123.436 121.223 -0.126 0.000 3.634 284 L HA -0.203 4.137 4.340 -0.000 0.000 0.423 284 L C -0.377 176.454 176.870 -0.065 0.000 1.253 284 L CA 0.596 55.312 54.840 -0.207 0.000 0.885 284 L CB -2.317 39.481 42.059 -0.435 0.000 1.789 284 L HN 0.347 nan 8.230 nan 0.000 0.904 285 D N -2.567 117.833 120.400 0.000 0.000 3.079 285 D HA -0.185 4.455 4.640 -0.000 0.000 0.214 285 D C 0.142 176.445 176.300 0.006 0.000 1.145 285 D CA 1.112 55.129 54.000 0.029 0.000 0.958 285 D CB -0.608 40.242 40.800 0.084 0.000 1.117 285 D HN 0.295 nan 8.370 nan 0.000 0.416 286 L N 0.842 122.053 121.223 -0.021 0.000 2.326 286 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 286 L C 1.958 178.817 176.870 -0.018 0.000 1.092 286 L CA 1.126 55.952 54.840 -0.024 0.000 0.810 286 L CB 1.474 43.506 42.059 -0.045 0.000 1.153 286 L HN 0.168 nan 8.230 nan 0.000 0.439 287 T N -0.056 114.490 114.554 -0.012 0.000 3.028 287 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 287 T C 0.981 175.675 174.700 -0.010 0.000 0.979 287 T CA -0.358 61.736 62.100 -0.009 0.000 1.004 287 T CB 0.023 68.888 68.868 -0.004 0.000 1.120 287 T HN 0.368 nan 8.240 nan 0.000 0.482 288 R N 1.864 122.358 120.500 -0.010 0.000 2.694 288 R HA 0.225 4.565 4.340 -0.000 0.000 0.268 288 R C 1.609 177.903 176.300 -0.010 0.000 1.061 288 R CA 0.051 56.146 56.100 -0.008 0.000 1.133 288 R CB 0.629 30.925 30.300 -0.008 0.000 1.020 288 R HN 0.457 nan 8.270 nan 0.000 0.475 289 E N 2.730 122.926 120.200 -0.007 0.000 2.017 289 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 289 E C 1.266 177.861 176.600 -0.007 0.000 0.997 289 E CA 1.891 58.287 56.400 -0.007 0.000 0.804 289 E CB 0.103 29.801 29.700 -0.004 0.000 0.757 289 E HN 0.731 nan 8.360 nan 0.000 0.448 290 E N 0.024 120.221 120.200 -0.004 0.000 2.338 290 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 290 E C 1.714 178.310 176.600 -0.007 0.000 1.007 290 E CA 1.016 57.415 56.400 -0.002 0.000 0.849 290 E CB -0.099 29.604 29.700 0.005 0.000 0.774 290 E HN 0.417 nan 8.360 nan 0.000 0.506 291 E N 0.412 120.605 120.200 -0.013 0.000 2.060 291 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 291 E C 2.019 178.601 176.600 -0.029 0.000 0.974 291 E CA 0.216 56.603 56.400 -0.021 0.000 0.808 291 E CB 0.081 29.767 29.700 -0.023 0.000 0.768 291 E HN 0.167 nan 8.360 nan 0.000 0.453 292 L N 1.315 122.522 121.223 -0.026 0.000 2.131 292 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 292 L C 2.268 179.121 176.870 -0.028 0.000 1.092 292 L CA 1.467 56.289 54.840 -0.031 0.000 0.759 292 L CB -1.121 40.923 42.059 -0.025 0.000 0.903 292 L HN 0.038 nan 8.230 nan 0.000 0.435 293 S N -0.213 115.474 115.700 -0.021 0.000 2.370 293 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 293 S C 2.058 176.645 174.600 -0.022 0.000 1.033 293 S CA 1.060 59.249 58.200 -0.018 0.000 1.011 293 S CB -0.234 62.959 63.200 -0.011 0.000 0.852 293 S HN 0.342 nan 8.310 nan 0.000 0.457 294 L N 0.614 121.822 121.223 -0.024 0.000 2.005 294 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 294 L C 2.414 179.258 176.870 -0.043 0.000 1.072 294 L CA 0.900 55.723 54.840 -0.029 0.000 0.744 294 L CB -0.496 41.546 42.059 -0.028 0.000 0.895 294 L HN 0.278 nan 8.230 nan 0.000 0.433 295 L N -0.205 120.987 121.223 -0.052 0.000 2.081 295 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 295 L C 2.505 179.342 176.870 -0.054 0.000 1.080 295 L CA 1.841 56.642 54.840 -0.065 0.000 0.754 295 L CB -0.564 41.450 42.059 -0.074 0.000 0.893 295 L HN 0.308 nan 8.230 nan 0.000 0.433 296 Q N -0.681 119.094 119.800 -0.042 0.000 2.016 296 Q HA -0.268 4.072 4.340 -0.000 0.000 0.200 296 Q C 2.297 178.277 176.000 -0.032 0.000 0.978 296 Q CA 2.002 57.784 55.803 -0.035 0.000 0.833 296 Q CB -0.251 28.471 28.738 -0.028 0.000 0.895 296 Q HN 0.681 nan 8.270 nan 0.000 0.427 297 E N -0.186 119.996 120.200 -0.030 0.000 2.153 297 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 297 E C 1.821 178.400 176.600 -0.034 0.000 0.988 297 E CA 1.013 57.396 56.400 -0.028 0.000 0.811 297 E CB -0.001 29.685 29.700 -0.024 0.000 0.746 297 E HN 0.455 nan 8.360 nan 0.000 0.466 298 I N -0.205 120.339 120.570 -0.043 0.000 2.406 298 I HA -0.131 4.039 4.170 -0.000 0.000 0.249 298 I C 2.523 178.611 176.117 -0.048 0.000 1.122 298 I CA 0.462 61.732 61.300 -0.051 0.000 1.431 298 I CB -0.040 37.921 38.000 -0.066 0.000 1.087 298 I HN -0.047 nan 8.210 nan 0.000 0.424 299 R N 0.615 121.088 120.500 -0.044 0.000 2.148 299 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 299 R C 2.120 178.407 176.300 -0.023 0.000 1.103 299 R CA 1.546 57.626 56.100 -0.034 0.000 0.983 299 R CB -0.420 29.858 30.300 -0.035 0.000 0.874 299 R HN 0.257 nan 8.270 nan 0.000 0.451 300 T N -0.817 113.722 114.554 -0.025 0.000 2.639 300 T HA -0.070 4.280 4.350 -0.000 0.000 0.261 300 T C 1.794 176.482 174.700 -0.020 0.000 1.053 300 T CA 1.812 63.900 62.100 -0.020 0.000 1.158 300 T CB -0.273 68.582 68.868 -0.020 0.000 0.863 300 T HN 0.239 nan 8.240 nan 0.000 0.413 301 S N 1.239 116.923 115.700 -0.026 0.000 2.383 301 S HA 0.155 4.625 4.470 -0.000 0.000 0.227 301 S C 1.449 176.030 174.600 -0.032 0.000 1.026 301 S CA 0.668 58.851 58.200 -0.029 0.000 0.981 301 S CB -1.137 62.043 63.200 -0.033 0.000 0.818 301 S HN 0.598 nan 8.310 nan 0.000 0.472 302 L N 0.000 121.201 121.223 -0.037 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.813 54.840 -0.046 0.000 0.813 302 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502