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 3oyk_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHXX DATA SEQUENCE XXGKVERKNS DIKRLLTKLL VGRPTKWYDL LPVVQLALNN TYSPVLKYTP DATA SEQUENCE HQLLFGIDSN TPFANQDTLD LTREEELSLL QEIR 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 116 D HA 0.000 nan 4.640 nan 0.000 0.175 116 D C 0.000 176.303 176.300 0.004 0.000 2.045 116 D CA 0.000 54.002 54.000 0.003 0.000 0.868 116 D CB 0.000 40.803 40.800 0.005 0.000 0.688 117 R N 1.580 122.082 120.500 0.004 0.000 2.441 117 R HA 0.740 5.079 4.340 -0.002 0.000 0.284 117 R C -2.081 174.224 176.300 0.008 0.000 1.070 117 R CA -1.131 54.972 56.100 0.005 0.000 1.047 117 R CB -0.321 29.981 30.300 0.003 0.000 1.016 117 R HN 0.019 nan 8.270 nan 0.000 0.477 118 P HA -0.049 nan 4.420 nan 0.000 0.269 118 P C -0.753 176.554 177.300 0.012 0.000 1.215 118 P CA -0.310 62.796 63.100 0.011 0.000 0.780 118 P CB 0.525 32.231 31.700 0.010 0.000 0.898 119 Q N 1.762 121.571 119.800 0.014 0.000 2.361 119 Q HA 0.097 4.436 4.340 -0.002 0.000 0.276 119 Q C -0.249 175.755 176.000 0.007 0.000 1.022 119 Q CA 0.472 56.285 55.803 0.018 0.000 0.898 119 Q CB 0.458 29.210 28.738 0.024 0.000 1.246 119 Q HN 0.243 nan 8.270 nan 0.000 0.410 120 K N 2.852 123.255 120.400 0.004 0.000 2.480 120 K HA 0.528 4.847 4.320 -0.002 0.000 0.258 120 K C -2.641 173.923 176.600 -0.060 0.000 0.990 120 K CA -2.180 54.092 56.287 -0.026 0.000 0.857 120 K CB 1.318 33.815 32.500 -0.006 0.000 1.384 120 K HN 0.380 nan 8.250 nan 0.000 0.446 121 P HA 0.181 nan 4.420 nan 0.000 0.269 121 P C -0.373 176.687 177.300 -0.401 0.000 1.209 121 P CA 0.149 63.001 63.100 -0.413 0.000 0.776 121 P CB 0.057 31.275 31.700 -0.803 0.000 0.876 122 F N -1.442 118.619 119.950 0.184 0.000 2.656 122 F HA -0.279 4.247 4.527 -0.002 0.000 0.381 122 F C 1.259 176.991 175.800 -0.113 0.000 0.603 122 F CA 0.526 58.519 58.000 -0.012 0.000 1.335 122 F CB -1.944 37.018 39.000 -0.064 0.000 1.836 122 F HN 0.264 nan 8.300 nan 0.000 0.290 123 D N 0.773 121.228 120.400 0.093 0.000 2.144 123 D HA -0.028 4.611 4.640 -0.002 0.000 0.200 123 D C 0.921 177.227 176.300 0.010 0.000 0.978 123 D CA 1.710 55.735 54.000 0.041 0.000 0.833 123 D CB 0.096 40.925 40.800 0.048 0.000 0.961 123 D HN 0.403 nan 8.370 nan 0.000 0.470 124 K N -0.417 120.030 120.400 0.079 0.000 2.571 124 K HA 0.180 4.499 4.320 -0.002 0.000 0.252 124 K C -1.699 175.083 176.600 0.302 0.000 0.956 124 K CA -0.518 55.792 56.287 0.039 0.000 0.822 124 K CB 1.138 33.628 32.500 -0.017 0.000 1.286 124 K HN -0.315 nan 8.250 nan 0.000 0.439 125 F N 3.462 123.384 119.950 -0.046 0.000 2.421 125 F HA 0.493 5.019 4.527 -0.002 0.000 0.337 125 F C -0.254 175.487 175.800 -0.098 0.000 1.105 125 F CA -1.050 56.986 58.000 0.060 0.000 1.049 125 F CB 0.876 39.927 39.000 0.086 0.000 1.139 125 F HN 0.329 nan 8.300 nan 0.000 0.479 126 F N 4.401 124.482 119.950 0.219 0.000 2.402 126 F HA 0.518 5.043 4.527 -0.002 0.000 0.355 126 F C 0.287 176.109 175.800 0.037 0.000 1.123 126 F CA -0.801 57.267 58.000 0.114 0.000 1.021 126 F CB 1.112 40.146 39.000 0.057 0.000 1.160 126 F HN 0.243 nan 8.300 nan 0.000 0.451 127 I N -0.311 120.292 120.570 0.055 0.000 2.693 127 I HA 0.878 5.047 4.170 -0.002 0.000 0.303 127 I C -1.342 174.670 176.117 -0.176 0.000 1.025 127 I CA -0.598 60.633 61.300 -0.114 0.000 1.086 127 I CB 2.269 40.092 38.000 -0.294 0.000 1.268 127 I HN 0.431 nan 8.210 nan 0.000 0.440 128 D N 1.838 122.175 120.400 -0.106 0.000 2.694 128 D HA 0.429 5.068 4.640 -0.002 0.000 0.260 128 D C -1.890 174.436 176.300 0.043 0.000 1.250 128 D CA -0.332 53.714 54.000 0.077 0.000 0.763 128 D CB 1.628 42.507 40.800 0.131 0.000 1.311 128 D HN 0.526 nan 8.370 nan 0.000 0.420 129 Y N 0.537 121.011 120.300 0.291 0.000 2.419 129 Y HA 0.649 5.198 4.550 -0.002 0.000 0.328 129 Y C 0.017 176.020 175.900 0.173 0.000 1.162 129 Y CA -0.550 57.688 58.100 0.230 0.000 1.174 129 Y CB 1.440 40.021 38.460 0.202 0.000 1.228 129 Y HN 0.209 nan 8.280 nan 0.000 0.473 130 I N 2.147 122.917 120.570 0.333 0.000 2.436 130 I HA 0.698 4.867 4.170 -0.002 0.000 0.289 130 I C 0.085 176.257 176.117 0.092 0.000 1.010 130 I CA -0.095 61.292 61.300 0.145 0.000 1.098 130 I CB 1.565 39.569 38.000 0.006 0.000 1.266 130 I HN 0.798 nan 8.210 nan 0.000 0.434 131 G N 6.741 115.520 108.800 -0.035 0.000 2.362 131 G HA2 0.146 4.105 3.960 -0.002 0.000 0.288 131 G HA3 0.146 4.105 3.960 -0.002 0.000 0.288 131 G C -3.218 171.480 174.900 -0.337 0.000 1.305 131 G CA -0.848 44.011 45.100 -0.401 0.000 0.910 131 G HN 0.368 nan 8.290 nan 0.000 0.518 132 P HA 0.596 nan 4.420 nan 0.000 0.272 132 P C -0.261 176.769 177.300 -0.450 0.000 1.230 132 P CA -0.219 62.340 63.100 -0.903 0.000 0.788 132 P CB 0.960 32.386 31.700 -0.455 0.000 0.949 133 L N 0.822 121.835 121.223 -0.349 0.000 2.260 133 L HA 0.544 4.883 4.340 -0.002 0.000 0.265 133 L C -2.274 174.628 176.870 0.054 0.000 1.015 133 L CA -2.654 52.078 54.840 -0.180 0.000 0.826 133 L CB 1.219 43.038 42.059 -0.400 0.000 1.373 133 L HN 0.178 nan 8.230 nan 0.000 0.450 134 P HA 0.160 nan 4.420 nan 0.000 0.271 134 P C -2.559 174.962 177.300 0.369 0.000 1.218 134 P CA -1.098 62.135 63.100 0.222 0.000 0.780 134 P CB -0.202 31.623 31.700 0.208 0.000 0.901 135 P HA 0.016 nan 4.420 nan 0.000 0.262 135 P C -0.327 177.009 177.300 0.061 0.000 1.199 135 P CA 0.746 63.934 63.100 0.146 0.000 0.763 135 P CB 0.231 31.967 31.700 0.061 0.000 0.790 136 S N 3.295 118.933 115.700 -0.103 0.000 2.596 136 S HA 0.144 4.613 4.470 -0.002 0.000 0.318 136 S C 0.044 174.489 174.600 -0.259 0.000 1.097 136 S CA -0.394 57.569 58.200 -0.396 0.000 1.080 136 S CB 0.041 62.509 63.200 -1.220 0.000 0.991 136 S HN 0.432 nan 8.310 nan 0.000 0.471 137 Q N 2.808 122.481 119.800 -0.212 0.000 2.385 137 Q HA -0.274 4.064 4.340 -0.002 0.000 0.311 137 Q C 0.999 176.882 176.000 -0.194 0.000 1.259 137 Q CA 0.921 56.591 55.803 -0.222 0.000 0.921 137 Q CB -1.796 26.697 28.738 -0.410 0.000 1.209 137 Q HN 1.417 nan 8.270 nan 0.000 0.473 138 G N -2.125 106.564 108.800 -0.184 0.000 2.175 138 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.244 138 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.244 138 G C -0.332 174.359 174.900 -0.348 0.000 0.982 138 G CA 0.218 45.148 45.100 -0.284 0.000 0.641 138 G HN 0.387 nan 8.290 nan 0.000 0.527 139 Y N -0.821 119.481 120.300 0.002 0.000 2.420 139 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 139 Y C 1.368 177.470 175.900 0.336 0.000 1.094 139 Y CA -0.762 57.437 58.100 0.164 0.000 1.126 139 Y CB 1.524 40.091 38.460 0.179 0.000 1.217 139 Y HN -0.040 nan 8.280 nan 0.000 0.462 140 L N 0.605 122.201 121.223 0.620 0.000 2.766 140 L HA 0.286 4.625 4.340 -0.002 0.000 0.241 140 L C -0.791 176.249 176.870 0.283 0.000 1.080 140 L CA 0.013 55.134 54.840 0.468 0.000 0.909 140 L CB 0.500 42.727 42.059 0.279 0.000 1.277 140 L HN 0.558 nan 8.230 nan 0.000 0.510 141 Y N -1.028 119.523 120.300 0.418 0.000 2.662 141 Y HA 0.627 5.175 4.550 -0.003 0.000 0.335 141 Y C -0.380 175.718 175.900 0.331 0.000 1.066 141 Y CA -1.058 57.207 58.100 0.276 0.000 1.116 141 Y CB 2.230 40.827 38.460 0.228 0.000 1.308 141 Y HN -0.497 nan 8.280 nan 0.000 0.502 142 V N 2.670 122.838 119.914 0.424 0.000 2.482 142 V HA 0.243 4.361 4.120 -0.002 0.000 0.295 142 V C -1.041 175.198 176.094 0.241 0.000 1.026 142 V CA -0.704 61.762 62.300 0.277 0.000 0.856 142 V CB 1.620 33.471 31.823 0.047 0.000 1.001 142 V HN 0.483 nan 8.190 nan 0.000 0.424 143 L N 6.613 127.931 121.223 0.158 0.000 2.367 143 L HA 0.525 4.864 4.340 -0.002 0.000 0.275 143 L C -0.268 176.600 176.870 -0.005 0.000 1.129 143 L CA 0.613 55.356 54.840 -0.161 0.000 0.839 143 L CB 1.280 43.252 42.059 -0.143 0.000 1.133 143 L HN 0.459 nan 8.230 nan 0.000 0.453 144 V N 6.112 125.995 119.914 -0.053 0.000 2.384 144 V HA 0.496 4.615 4.120 -0.002 0.000 0.287 144 V C -0.504 175.615 176.094 0.041 0.000 1.020 144 V CA -0.632 61.671 62.300 0.006 0.000 0.850 144 V CB 1.756 33.576 31.823 -0.006 0.000 0.987 144 V HN 0.526 nan 8.190 nan 0.000 0.436 145 V N 5.707 125.687 119.914 0.109 0.000 2.444 145 V HA 0.560 4.679 4.120 -0.002 0.000 0.294 145 V C -0.417 175.770 176.094 0.154 0.000 1.022 145 V CA -0.588 61.796 62.300 0.141 0.000 0.850 145 V CB 1.948 33.881 31.823 0.183 0.000 0.992 145 V HN 0.571 nan 8.190 nan 0.000 0.426 146 V N 3.407 123.402 119.914 0.134 0.000 2.531 146 V HA 0.354 4.472 4.120 -0.002 0.000 0.301 146 V C -0.419 175.796 176.094 0.201 0.000 1.034 146 V CA -0.640 61.725 62.300 0.108 0.000 0.865 146 V CB 2.074 33.919 31.823 0.037 0.000 0.995 146 V HN 1.000 nan 8.190 nan 0.000 0.424 147 D N 3.619 124.125 120.400 0.177 0.000 2.351 147 D HA 0.360 4.999 4.640 -0.002 0.000 0.251 147 D C 1.313 177.777 176.300 0.274 0.000 1.137 147 D CA 0.739 54.925 54.000 0.309 0.000 0.879 147 D CB 1.874 42.865 40.800 0.319 0.000 1.181 147 D HN 0.561 nan 8.370 nan 0.000 0.448 148 G N 3.627 112.669 108.800 0.403 0.000 2.433 148 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 148 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 148 G C 1.309 176.291 174.900 0.137 0.000 1.186 148 G CA 0.466 45.770 45.100 0.340 0.000 0.779 148 G HN 0.547 nan 8.290 nan 0.000 0.543 149 M N 1.769 121.439 119.600 0.118 0.000 2.099 149 M HA -0.070 4.409 4.480 -0.002 0.000 0.262 149 M C 2.619 178.922 176.300 0.005 0.000 1.067 149 M CA 2.430 57.755 55.300 0.040 0.000 1.124 149 M CB -0.961 31.647 32.600 0.013 0.000 1.353 149 M HN 0.395 nan 8.290 nan 0.000 0.410 150 T N -3.497 111.056 114.554 -0.002 0.000 3.051 150 T HA 0.276 4.624 4.350 -0.002 0.000 0.255 150 T C 1.488 176.179 174.700 -0.015 0.000 1.085 150 T CA 1.032 63.116 62.100 -0.026 0.000 1.109 150 T CB -0.216 68.605 68.868 -0.078 0.000 0.921 150 T HN 0.625 nan 8.240 nan 0.000 0.488 151 G N 0.998 109.790 108.800 -0.013 0.000 2.162 151 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 151 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 151 G C -0.077 174.759 174.900 -0.107 0.000 0.976 151 G CA 0.048 45.109 45.100 -0.064 0.000 0.655 151 G HN 0.651 nan 8.290 nan 0.000 0.533 152 F N 2.365 122.162 119.950 -0.256 0.000 2.578 152 F HA 0.478 5.004 4.527 -0.002 0.000 0.376 152 F C 0.856 176.338 175.800 -0.530 0.000 1.085 152 F CA 1.099 58.823 58.000 -0.460 0.000 1.260 152 F CB 0.845 39.459 39.000 -0.643 0.000 1.095 152 F HN 0.019 nan 8.300 nan 0.000 0.573 153 T N 6.058 120.092 114.554 -0.867 0.000 2.807 153 T HA 0.260 4.609 4.350 -0.002 0.000 0.279 153 T C -0.953 173.367 174.700 -0.634 0.000 0.993 153 T CA -0.420 61.363 62.100 -0.528 0.000 0.970 153 T CB 0.754 69.374 68.868 -0.414 0.000 0.950 153 T HN 0.432 nan 8.240 nan 0.000 0.441 154 W N 3.448 124.669 121.300 -0.132 0.000 2.573 154 W HA 0.615 5.274 4.660 -0.002 0.000 0.326 154 W C -0.955 175.387 176.519 -0.296 0.000 1.049 154 W CA -0.895 56.343 57.345 -0.178 0.000 1.220 154 W CB 1.316 30.758 29.460 -0.030 0.000 1.373 154 W HN 0.352 nan 8.180 nan 0.000 0.507 155 L N 3.175 124.229 121.223 -0.281 0.000 2.365 155 L HA 0.512 4.851 4.340 -0.002 0.000 0.273 155 L C -1.359 175.135 176.870 -0.626 0.000 1.000 155 L CA -1.100 53.559 54.840 -0.303 0.000 0.819 155 L CB 1.518 43.470 42.059 -0.179 0.000 1.284 155 L HN 0.237 nan 8.230 nan 0.000 0.418 156 Y N 2.414 122.757 120.300 0.072 0.000 2.346 156 Y HA 0.398 4.947 4.550 -0.002 0.000 0.332 156 Y C -2.317 173.652 175.900 0.115 0.000 0.985 156 Y CA -2.556 55.584 58.100 0.066 0.000 1.112 156 Y CB 1.839 40.343 38.460 0.075 0.000 1.170 156 Y HN 0.348 nan 8.280 nan 0.000 0.447 157 P HA 0.136 nan 4.420 nan 0.000 0.276 157 P C -0.302 177.211 177.300 0.355 0.000 1.235 157 P CA 0.032 63.268 63.100 0.226 0.000 0.772 157 P CB 1.525 33.074 31.700 -0.251 0.000 0.871 158 T N -0.565 114.340 114.554 0.585 0.000 2.888 158 T HA 0.421 4.770 4.350 -0.002 0.000 0.288 158 T C 0.725 175.793 174.700 0.613 0.000 1.063 158 T CA -0.792 61.654 62.100 0.577 0.000 1.010 158 T CB 1.864 70.998 68.868 0.443 0.000 1.214 158 T HN 0.219 nan 8.240 nan 0.000 0.533 159 K N -0.251 120.357 120.400 0.347 0.000 2.354 159 K HA 0.575 4.894 4.320 -0.002 0.000 0.194 159 K C 0.391 177.074 176.600 0.140 0.000 1.038 159 K CA -0.011 56.405 56.287 0.215 0.000 1.052 159 K CB 0.853 33.375 32.500 0.037 0.000 0.861 159 K HN 0.770 nan 8.250 nan 0.000 0.535 160 A N 1.630 124.415 122.820 -0.058 0.000 2.608 160 A HA 0.365 4.684 4.320 -0.002 0.000 0.292 160 A C -2.828 174.243 177.584 -0.856 0.000 1.066 160 A CA -1.041 50.716 52.037 -0.467 0.000 0.676 160 A CB 1.235 20.067 19.000 -0.280 0.000 1.277 160 A HN -0.169 nan 8.150 nan 0.000 0.413 161 P HA 0.187 nan 4.420 nan 0.000 0.212 161 P C -0.136 176.616 177.300 -0.913 0.000 1.816 161 P CA 0.210 62.335 63.100 -1.625 0.000 0.944 161 P CB -0.338 30.498 31.700 -1.441 0.000 1.896 162 S N -1.433 113.928 115.700 -0.566 0.000 2.638 162 S HA 0.345 4.813 4.470 -0.002 0.000 0.298 162 S C 1.362 175.834 174.600 -0.213 0.000 1.111 162 S CA -0.354 57.650 58.200 -0.328 0.000 1.027 162 S CB 0.677 63.746 63.200 -0.218 0.000 1.064 162 S HN 0.009 nan 8.310 nan 0.000 0.525 163 T N 2.065 116.518 114.554 -0.169 0.000 2.699 163 T HA -0.192 4.156 4.350 -0.002 0.000 0.268 163 T C 2.216 176.892 174.700 -0.040 0.000 1.036 163 T CA 2.207 64.255 62.100 -0.087 0.000 1.147 163 T CB -0.772 68.091 68.868 -0.009 0.000 0.862 163 T HN 0.879 nan 8.240 nan 0.000 0.446 164 S N 1.795 117.470 115.700 -0.041 0.000 2.368 164 S HA -0.003 4.466 4.470 -0.002 0.000 0.225 164 S C 2.405 176.995 174.600 -0.017 0.000 1.030 164 S CA 1.133 59.320 58.200 -0.022 0.000 0.999 164 S CB -0.554 62.637 63.200 -0.015 0.000 0.844 164 S HN 0.501 nan 8.310 nan 0.000 0.459 165 A N 0.899 123.712 122.820 -0.012 0.000 2.015 165 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 165 A C 2.332 179.962 177.584 0.075 0.000 1.163 165 A CA 1.880 53.946 52.037 0.049 0.000 0.646 165 A CB -1.353 17.683 19.000 0.060 0.000 0.806 165 A HN 0.620 nan 8.150 nan 0.000 0.448 166 T N -0.667 113.917 114.554 0.050 0.000 2.770 166 T HA -0.070 4.279 4.350 -0.002 0.000 0.258 166 T C 1.908 176.517 174.700 -0.152 0.000 1.039 166 T CA 1.395 63.506 62.100 0.017 0.000 1.143 166 T CB -0.373 68.483 68.868 -0.019 0.000 0.866 166 T HN 0.130 nan 8.240 nan 0.000 0.428 167 V N 2.091 121.872 119.914 -0.222 0.000 2.287 167 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 167 V C 2.521 178.490 176.094 -0.208 0.000 1.053 167 V CA 2.053 64.084 62.300 -0.448 0.000 1.027 167 V CB -0.604 30.993 31.823 -0.378 0.000 0.646 167 V HN 0.490 nan 8.190 nan 0.000 0.447 168 K N 0.303 120.650 120.400 -0.087 0.000 2.020 168 K HA -0.218 4.101 4.320 -0.002 0.000 0.212 168 K C 2.205 178.759 176.600 -0.076 0.000 1.050 168 K CA 2.319 58.589 56.287 -0.029 0.000 0.929 168 K CB -0.342 32.171 32.500 0.022 0.000 0.714 168 K HN 0.469 nan 8.250 nan 0.000 0.443 169 S N 1.036 116.661 115.700 -0.125 0.000 2.368 169 S HA -0.029 4.439 4.470 -0.002 0.000 0.224 169 S C 1.851 176.165 174.600 -0.476 0.000 1.029 169 S CA 1.086 59.091 58.200 -0.324 0.000 0.988 169 S CB -0.196 62.847 63.200 -0.261 0.000 0.838 169 S HN 0.274 nan 8.310 nan 0.000 0.462 170 L N 1.665 122.716 121.223 -0.287 0.000 2.291 170 L HA -0.041 4.298 4.340 -0.002 0.000 0.214 170 L C 1.994 178.884 176.870 0.034 0.000 1.120 170 L CA 0.572 55.317 54.840 -0.159 0.000 0.799 170 L CB -0.571 41.386 42.059 -0.171 0.000 0.925 170 L HN 0.268 nan 8.230 nan 0.000 0.446 171 N N -0.195 118.527 118.700 0.037 0.000 2.142 171 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 171 N C 1.898 177.426 175.510 0.030 0.000 1.023 171 N CA 1.072 54.203 53.050 0.135 0.000 0.852 171 N CB -0.278 38.289 38.487 0.134 0.000 0.998 171 N HN 0.069 nan 8.380 nan 0.000 0.424 172 V N 1.438 121.312 119.914 -0.067 0.000 2.233 172 V HA -0.203 3.915 4.120 -0.002 0.000 0.247 172 V C 2.405 178.469 176.094 -0.050 0.000 1.050 172 V CA 1.297 63.564 62.300 -0.056 0.000 1.010 172 V CB -0.693 31.080 31.823 -0.083 0.000 0.637 172 V HN 0.210 nan 8.190 nan 0.000 0.444 173 L N 1.139 122.271 121.223 -0.152 0.000 2.042 173 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 173 L C 2.503 179.331 176.870 -0.070 0.000 1.076 173 L CA 2.777 57.542 54.840 -0.125 0.000 0.749 173 L CB -1.019 40.926 42.059 -0.191 0.000 0.893 173 L HN 0.605 nan 8.230 nan 0.000 0.432 174 T N -4.549 110.008 114.554 0.006 0.000 3.160 174 T HA 0.024 4.373 4.350 -0.002 0.000 0.257 174 T C 1.707 176.387 174.700 -0.033 0.000 1.147 174 T CA 0.840 62.943 62.100 0.006 0.000 1.064 174 T CB -0.395 68.520 68.868 0.078 0.000 0.949 174 T HN 0.266 nan 8.240 nan 0.000 0.526 175 S N 0.356 116.046 115.700 -0.017 0.000 2.527 175 S HA 0.335 4.804 4.470 -0.002 0.000 0.222 175 S C 1.530 176.117 174.600 -0.022 0.000 0.985 175 S CA 0.069 58.259 58.200 -0.016 0.000 0.921 175 S CB -0.208 62.998 63.200 0.011 0.000 0.772 175 S HN 0.558 nan 8.310 nan 0.000 0.529 176 I N 0.244 120.796 120.570 -0.030 0.000 2.947 176 I HA 0.316 4.485 4.170 -0.002 0.000 0.263 176 I C 0.622 176.688 176.117 -0.086 0.000 1.130 176 I CA 0.165 61.456 61.300 -0.015 0.000 1.448 176 I CB 0.334 38.361 38.000 0.045 0.000 1.222 176 I HN 0.140 nan 8.210 nan 0.000 0.453 177 A N 0.957 123.692 122.820 -0.142 0.000 2.566 177 A HA 0.718 5.037 4.320 -0.002 0.000 0.297 177 A C -1.255 176.164 177.584 -0.275 0.000 1.059 177 A CA -0.356 51.490 52.037 -0.319 0.000 0.691 177 A CB 1.143 19.901 19.000 -0.404 0.000 1.282 177 A HN 0.090 nan 8.150 nan 0.000 0.401 178 I N 3.454 123.784 120.570 -0.400 0.000 2.362 178 I HA 0.403 4.572 4.170 -0.002 0.000 0.289 178 I C -2.071 173.768 176.117 -0.464 0.000 0.994 178 I CA -2.061 59.030 61.300 -0.348 0.000 1.158 178 I CB 2.242 40.069 38.000 -0.287 0.000 1.315 178 I HN 0.472 nan 8.210 nan 0.000 0.451 179 P HA 0.184 nan 4.420 nan 0.000 0.274 179 P C -0.201 176.879 177.300 -0.366 0.000 1.231 179 P CA -0.409 62.241 63.100 -0.750 0.000 0.790 179 P CB 1.365 32.375 31.700 -1.151 0.000 0.951 180 K N 0.263 120.523 120.400 -0.233 0.000 2.062 180 K HA 0.075 4.394 4.320 -0.002 0.000 0.205 180 K C 0.452 176.986 176.600 -0.111 0.000 1.051 180 K CA 0.997 57.200 56.287 -0.141 0.000 0.941 180 K CB 0.020 32.472 32.500 -0.080 0.000 0.719 180 K HN 0.269 nan 8.250 nan 0.000 0.440 181 V N 1.672 121.511 119.914 -0.124 0.000 2.709 181 V HA 0.340 4.459 4.120 -0.002 0.000 0.308 181 V C -0.613 175.390 176.094 -0.152 0.000 1.062 181 V CA -0.814 61.433 62.300 -0.088 0.000 0.901 181 V CB 2.189 34.001 31.823 -0.017 0.000 1.003 181 V HN 0.069 nan 8.190 nan 0.000 0.425 182 I N 3.245 123.717 120.570 -0.163 0.000 2.377 182 I HA 0.447 4.615 4.170 -0.002 0.000 0.293 182 I C -0.553 175.400 176.117 -0.273 0.000 0.987 182 I CA -0.463 60.753 61.300 -0.140 0.000 1.185 182 I CB 1.467 39.460 38.000 -0.012 0.000 1.341 182 I HN 0.738 nan 8.210 nan 0.000 0.455 183 H N 5.150 123.954 119.070 -0.444 0.000 2.469 183 H HA 0.676 5.230 4.556 -0.002 0.000 0.342 183 H C -0.745 174.388 175.328 -0.325 0.000 1.115 183 H CA -0.278 55.481 56.048 -0.483 0.000 1.204 183 H CB 1.299 30.596 29.762 -0.776 0.000 1.492 183 H HN 0.638 nan 8.280 nan 0.000 0.499 184 S N 2.718 118.096 115.700 -0.536 0.000 2.625 184 S HA 0.295 4.763 4.470 -0.002 0.000 0.271 184 S C -0.992 173.563 174.600 -0.075 0.000 1.161 184 S CA -1.004 57.047 58.200 -0.249 0.000 0.820 184 S CB 1.436 64.336 63.200 -0.501 0.000 1.137 184 S HN 0.762 nan 8.310 nan 0.000 0.470 185 D N 0.283 120.780 120.400 0.161 0.000 2.380 185 D HA 0.144 4.783 4.640 -0.002 0.000 0.254 185 D C 0.209 176.704 176.300 0.324 0.000 1.288 185 D CA -0.393 53.735 54.000 0.212 0.000 1.008 185 D CB 0.004 40.914 40.800 0.183 0.000 1.099 185 D HN 0.595 nan 8.370 nan 0.000 0.537 186 Q N -0.499 119.399 119.800 0.163 0.000 2.244 186 Q HA 0.239 4.578 4.340 -0.002 0.000 0.239 186 Q C 0.542 176.548 176.000 0.010 0.000 0.890 186 Q CA -0.318 55.520 55.803 0.059 0.000 0.964 186 Q CB 0.283 28.966 28.738 -0.093 0.000 1.076 186 Q HN 0.560 nan 8.270 nan 0.000 0.447 187 G N 0.292 109.145 108.800 0.089 0.000 2.562 187 G HA2 0.093 4.052 3.960 -0.002 0.000 0.233 187 G HA3 0.093 4.052 3.960 -0.002 0.000 0.233 187 G C 0.984 175.731 174.900 -0.256 0.000 1.266 187 G CA 0.310 45.330 45.100 -0.134 0.000 0.852 187 G HN 0.366 nan 8.290 nan 0.000 0.581 188 A N 2.071 124.721 122.820 -0.284 0.000 1.902 188 A HA 0.140 4.459 4.320 -0.002 0.000 0.217 188 A C 2.804 180.211 177.584 -0.295 0.000 1.181 188 A CA 2.388 54.282 52.037 -0.237 0.000 0.623 188 A CB -0.767 18.113 19.000 -0.199 0.000 0.818 188 A HN 1.507 nan 8.150 nan 0.000 0.443 189 A N -1.162 121.353 122.820 -0.509 0.000 2.032 189 A HA -0.026 4.292 4.320 -0.002 0.000 0.221 189 A C 1.653 178.953 177.584 -0.473 0.000 1.165 189 A CA 1.713 53.421 52.037 -0.548 0.000 0.645 189 A CB -0.662 17.904 19.000 -0.725 0.000 0.807 189 A HN 0.526 nan 8.150 nan 0.000 0.453 190 F N -0.573 119.282 119.950 -0.159 0.000 2.731 190 F HA 0.111 4.637 4.527 -0.002 0.000 0.298 190 F C 2.211 178.150 175.800 0.231 0.000 1.106 190 F CA 1.004 58.917 58.000 -0.144 0.000 1.329 190 F CB -0.676 38.317 39.000 -0.012 0.000 1.100 190 F HN 0.232 nan 8.300 nan 0.000 0.592 191 T N -2.991 111.664 114.554 0.168 0.000 3.040 191 T HA 0.118 4.467 4.350 -0.002 0.000 0.250 191 T C 0.928 175.661 174.700 0.055 0.000 1.058 191 T CA 0.178 62.290 62.100 0.020 0.000 0.988 191 T CB -0.672 68.066 68.868 -0.218 0.000 0.993 191 T HN 0.109 nan 8.240 nan 0.000 0.519 192 S N 2.164 117.917 115.700 0.089 0.000 2.566 192 S HA 0.144 4.613 4.470 -0.002 0.000 0.280 192 S C 1.514 176.205 174.600 0.151 0.000 1.343 192 S CA -0.047 58.205 58.200 0.086 0.000 1.036 192 S CB 1.004 64.248 63.200 0.073 0.000 0.866 192 S HN 0.490 nan 8.310 nan 0.000 0.526 193 S N 1.473 117.234 115.700 0.102 0.000 2.470 193 S HA -0.060 4.409 4.470 -0.002 0.000 0.225 193 S C 1.629 176.305 174.600 0.125 0.000 1.006 193 S CA 0.708 58.973 58.200 0.108 0.000 0.934 193 S CB -1.184 62.055 63.200 0.065 0.000 0.778 193 S HN 0.791 nan 8.310 nan 0.000 0.517 194 T N 2.188 116.819 114.554 0.128 0.000 2.607 194 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 194 T C 1.230 176.067 174.700 0.229 0.000 1.049 194 T CA 1.787 63.977 62.100 0.149 0.000 1.162 194 T CB -0.693 68.250 68.868 0.125 0.000 0.863 194 T HN 0.463 nan 8.240 nan 0.000 0.424 195 F N 1.953 121.974 119.950 0.118 0.000 2.171 195 F HA 0.008 4.534 4.527 -0.002 0.000 0.300 195 F C 2.400 178.354 175.800 0.258 0.000 1.090 195 F CA 0.708 58.811 58.000 0.173 0.000 1.293 195 F CB -0.681 38.412 39.000 0.154 0.000 1.013 195 F HN 0.146 nan 8.300 nan 0.000 0.486 196 A N 0.304 123.252 122.820 0.214 0.000 1.877 196 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 196 A C 2.190 179.796 177.584 0.037 0.000 1.186 196 A CA 2.288 54.391 52.037 0.109 0.000 0.620 196 A CB -1.576 17.511 19.000 0.146 0.000 0.822 196 A HN 0.447 nan 8.150 nan 0.000 0.443 197 E N -1.418 118.826 120.200 0.073 0.000 2.058 197 E HA -0.303 4.046 4.350 -0.002 0.000 0.194 197 E C 1.855 178.472 176.600 0.028 0.000 0.997 197 E CA 1.654 58.081 56.400 0.045 0.000 0.801 197 E CB -1.347 28.391 29.700 0.064 0.000 0.746 197 E HN 0.875 nan 8.360 nan 0.000 0.450 198 W N 0.954 122.172 121.300 -0.137 0.000 2.318 198 W HA -0.126 4.533 4.660 -0.001 0.000 0.313 198 W C 2.682 179.046 176.519 -0.258 0.000 1.221 198 W CA 2.865 60.100 57.345 -0.183 0.000 1.266 198 W CB -0.245 29.094 29.460 -0.202 0.000 1.150 198 W HN 0.396 nan 8.180 nan 0.000 0.496 199 A N 0.226 122.935 122.820 -0.186 0.000 1.898 199 A HA -0.217 4.101 4.320 -0.002 0.000 0.216 199 A C 2.024 179.398 177.584 -0.349 0.000 1.181 199 A CA 1.996 53.802 52.037 -0.385 0.000 0.620 199 A CB -1.020 17.822 19.000 -0.263 0.000 0.819 199 A HN 0.390 nan 8.150 nan 0.000 0.442 200 K N -0.165 120.110 120.400 -0.209 0.000 2.063 200 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 200 K C 1.873 178.355 176.600 -0.196 0.000 1.048 200 K CA 1.774 57.968 56.287 -0.154 0.000 0.928 200 K CB -0.205 32.246 32.500 -0.082 0.000 0.713 200 K HN 0.598 nan 8.250 nan 0.000 0.442 201 E N -0.239 119.818 120.200 -0.239 0.000 2.219 201 E HA -0.183 4.165 4.350 -0.002 0.000 0.198 201 E C 1.409 177.823 176.600 -0.310 0.000 0.998 201 E CA 1.158 57.409 56.400 -0.249 0.000 0.818 201 E CB 0.130 29.672 29.700 -0.263 0.000 0.741 201 E HN 0.240 nan 8.360 nan 0.000 0.477 202 R N -1.213 119.029 120.500 -0.429 0.000 2.432 202 R HA 0.156 4.495 4.340 -0.002 0.000 0.260 202 R C 0.781 176.895 176.300 -0.311 0.000 0.935 202 R CA 0.423 56.270 56.100 -0.422 0.000 1.080 202 R CB 1.060 30.974 30.300 -0.644 0.000 1.155 202 R HN 0.162 nan 8.270 nan 0.000 0.531 203 G N 1.733 110.386 108.800 -0.246 0.000 2.179 203 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 203 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 203 G C 0.121 174.920 174.900 -0.169 0.000 1.010 203 G CA 0.009 45.005 45.100 -0.173 0.000 0.736 203 G HN 0.287 nan 8.290 nan 0.000 0.513 204 I N 1.039 121.476 120.570 -0.222 0.000 2.337 204 I HA 0.246 4.415 4.170 -0.002 0.000 0.291 204 I C 0.847 176.894 176.117 -0.117 0.000 1.046 204 I CA -0.925 60.261 61.300 -0.191 0.000 1.324 204 I CB 0.659 38.503 38.000 -0.260 0.000 1.409 204 I HN 0.305 nan 8.210 nan 0.000 0.494 205 H N 7.307 126.290 119.070 -0.145 0.000 2.722 205 H HA 0.395 4.950 4.556 -0.002 0.000 0.328 205 H C -0.891 174.353 175.328 -0.139 0.000 1.067 205 H CA -0.186 55.791 56.048 -0.117 0.000 1.447 205 H CB 0.753 30.459 29.762 -0.093 0.000 1.469 205 H HN 0.463 nan 8.280 nan 0.000 0.544 206 L N 4.692 125.446 121.223 -0.782 0.000 2.334 206 L HA 0.338 4.677 4.340 -0.002 0.000 0.277 206 L C 0.147 176.397 176.870 -1.033 0.000 1.075 206 L CA -0.297 54.094 54.840 -0.748 0.000 0.804 206 L CB 1.192 42.993 42.059 -0.430 0.000 1.174 206 L HN 0.738 nan 8.230 nan 0.000 0.438 207 E N 2.669 122.307 120.200 -0.936 0.000 2.263 207 E HA 0.431 4.780 4.350 -0.002 0.000 0.268 207 E C -1.846 174.205 176.600 -0.915 0.000 0.884 207 E CA -0.572 55.435 56.400 -0.656 0.000 0.766 207 E CB 1.628 31.192 29.700 -0.226 0.000 1.196 207 E HN 0.267 nan 8.360 nan 0.000 0.416 208 F N 1.853 121.674 119.950 -0.215 0.000 2.482 208 F HA 0.273 4.799 4.527 -0.002 0.000 0.331 208 F C 0.665 176.362 175.800 -0.172 0.000 1.115 208 F CA -0.814 57.038 58.000 -0.246 0.000 0.955 208 F CB 1.915 40.860 39.000 -0.092 0.000 1.136 208 F HN 0.270 nan 8.300 nan 0.000 0.452 209 S N 0.490 116.167 115.700 -0.038 0.000 2.564 209 S HA 0.297 4.766 4.470 -0.002 0.000 0.278 209 S C 0.230 174.915 174.600 0.143 0.000 1.333 209 S CA -0.756 57.538 58.200 0.156 0.000 1.048 209 S CB 0.613 63.968 63.200 0.259 0.000 0.900 209 S HN 0.774 nan 8.310 nan 0.000 0.505 210 T N 0.562 115.197 114.554 0.136 0.000 2.932 210 T HA 0.341 4.690 4.350 -0.002 0.000 0.312 210 T C -2.627 172.119 174.700 0.076 0.000 1.071 210 T CA -1.331 60.831 62.100 0.102 0.000 1.128 210 T CB -0.558 68.374 68.868 0.106 0.000 0.984 210 T HN 0.519 nan 8.240 nan 0.000 0.549 211 P HA 0.122 nan 4.420 nan 0.000 0.266 211 P C -0.138 177.190 177.300 0.047 0.000 1.195 211 P CA 0.018 63.061 63.100 -0.095 0.000 0.768 211 P CB -0.196 31.420 31.700 -0.139 0.000 0.838 212 Y N -3.094 117.241 120.300 0.059 0.000 4.897 212 Y HA -0.361 4.188 4.550 -0.002 0.000 0.263 212 Y C 1.581 177.515 175.900 0.057 0.000 0.945 212 Y CA 1.677 59.808 58.100 0.052 0.000 1.858 212 Y CB -3.061 35.422 38.460 0.038 0.000 1.296 212 Y HN 0.672 nan 8.280 nan 0.000 0.490 219 K N -0.343 119.965 120.400 -0.153 0.000 2.032 219 K HA -0.073 4.246 4.320 -0.002 0.000 0.209 219 K C 2.484 178.965 176.600 -0.199 0.000 1.048 219 K CA 2.306 58.499 56.287 -0.158 0.000 0.927 219 K CB -0.451 31.967 32.500 -0.136 0.000 0.712 219 K HN 0.220 nan 8.250 nan 0.000 0.441 220 V N 1.582 121.319 119.914 -0.295 0.000 2.255 220 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 220 V C 2.062 178.003 176.094 -0.254 0.000 1.051 220 V CA 2.219 64.298 62.300 -0.368 0.000 1.018 220 V CB -0.648 30.707 31.823 -0.779 0.000 0.641 220 V HN 0.384 nan 8.190 nan 0.000 0.445 221 E N 0.197 120.261 120.200 -0.227 0.000 2.070 221 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 221 E C 2.351 178.884 176.600 -0.112 0.000 1.004 221 E CA 1.458 57.773 56.400 -0.141 0.000 0.805 221 E CB -0.390 29.242 29.700 -0.113 0.000 0.744 221 E HN 0.504 nan 8.360 nan 0.000 0.451 222 R N 0.320 120.750 120.500 -0.118 0.000 2.091 222 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 222 R C 2.262 178.495 176.300 -0.112 0.000 1.136 222 R CA 1.502 57.539 56.100 -0.105 0.000 0.959 222 R CB -0.258 29.977 30.300 -0.108 0.000 0.856 222 R HN -0.025 nan 8.270 nan 0.000 0.437 223 K N 1.070 121.391 120.400 -0.131 0.000 2.026 223 K HA -0.101 4.218 4.320 -0.002 0.000 0.208 223 K C 1.664 178.193 176.600 -0.118 0.000 1.048 223 K CA 1.503 57.709 56.287 -0.135 0.000 0.929 223 K CB -0.283 32.126 32.500 -0.152 0.000 0.713 223 K HN 0.125 nan 8.250 nan 0.000 0.439 224 N N 0.008 118.645 118.700 -0.104 0.000 2.223 224 N HA -0.158 4.581 4.740 -0.002 0.000 0.185 224 N C 1.711 177.180 175.510 -0.069 0.000 1.016 224 N CA 1.366 54.371 53.050 -0.076 0.000 0.863 224 N CB -0.180 38.275 38.487 -0.052 0.000 0.983 224 N HN 0.314 nan 8.380 nan 0.000 0.429 225 S N 1.515 117.173 115.700 -0.071 0.000 2.338 225 S HA -0.142 4.327 4.470 -0.002 0.000 0.218 225 S C 1.331 175.887 174.600 -0.073 0.000 1.032 225 S CA 1.347 59.509 58.200 -0.064 0.000 0.999 225 S CB -0.224 62.940 63.200 -0.060 0.000 0.905 225 S HN 0.115 nan 8.310 nan 0.000 0.439 226 D N 1.379 121.727 120.400 -0.087 0.000 2.149 226 D HA -0.127 4.512 4.640 -0.002 0.000 0.194 226 D C 1.825 178.063 176.300 -0.104 0.000 1.001 226 D CA 1.617 55.558 54.000 -0.097 0.000 0.849 226 D CB -0.516 40.215 40.800 -0.116 0.000 0.939 226 D HN 0.513 nan 8.370 nan 0.000 0.449 227 I N 0.456 120.961 120.570 -0.108 0.000 2.133 227 I HA -0.253 3.916 4.170 -0.002 0.000 0.238 227 I C 2.323 178.379 176.117 -0.101 0.000 1.074 227 I CA 1.136 62.368 61.300 -0.113 0.000 1.342 227 I CB -0.161 37.772 38.000 -0.111 0.000 1.053 227 I HN -0.093 nan 8.210 nan 0.000 0.404 228 K N 0.442 120.791 120.400 -0.085 0.000 2.052 228 K HA -0.243 4.076 4.320 -0.002 0.000 0.215 228 K C 2.311 178.863 176.600 -0.080 0.000 1.053 228 K CA 1.777 58.015 56.287 -0.081 0.000 0.934 228 K CB -0.228 32.236 32.500 -0.060 0.000 0.717 228 K HN 0.226 nan 8.250 nan 0.000 0.450 229 R N 0.267 120.724 120.500 -0.071 0.000 2.070 229 R HA -0.131 4.208 4.340 -0.002 0.000 0.233 229 R C 2.385 178.646 176.300 -0.065 0.000 1.137 229 R CA 1.213 57.276 56.100 -0.062 0.000 0.945 229 R CB -0.609 29.657 30.300 -0.055 0.000 0.845 229 R HN 0.150 nan 8.270 nan 0.000 0.430 230 L N 1.487 122.664 121.223 -0.077 0.000 2.131 230 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 230 L C 2.009 178.835 176.870 -0.072 0.000 1.092 230 L CA 1.480 56.274 54.840 -0.077 0.000 0.759 230 L CB -0.468 41.530 42.059 -0.101 0.000 0.903 230 L HN 0.141 nan 8.230 nan 0.000 0.435 231 L N -1.294 119.875 121.223 -0.089 0.000 1.961 231 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 231 L C 2.366 179.188 176.870 -0.081 0.000 1.072 231 L CA 2.009 56.790 54.840 -0.099 0.000 0.749 231 L CB -1.160 40.804 42.059 -0.158 0.000 0.889 231 L HN 0.260 nan 8.230 nan 0.000 0.432 232 T N -0.580 113.924 114.554 -0.083 0.000 2.649 232 T HA -0.324 4.024 4.350 -0.002 0.000 0.268 232 T C 1.757 176.435 174.700 -0.036 0.000 1.036 232 T CA 2.009 64.072 62.100 -0.062 0.000 1.157 232 T CB -0.292 68.543 68.868 -0.055 0.000 0.861 232 T HN 0.145 nan 8.240 nan 0.000 0.445 233 K N 1.217 121.597 120.400 -0.032 0.000 1.987 233 K HA -0.040 4.278 4.320 -0.002 0.000 0.216 233 K C 2.094 178.693 176.600 -0.003 0.000 1.051 233 K CA 1.563 57.840 56.287 -0.017 0.000 0.942 233 K CB -0.666 31.822 32.500 -0.020 0.000 0.722 233 K HN 0.350 nan 8.250 nan 0.000 0.444 234 L N 0.750 121.973 121.223 0.000 0.000 2.240 234 L HA 0.031 4.370 4.340 -0.002 0.000 0.211 234 L C 2.395 179.293 176.870 0.047 0.000 1.106 234 L CA 0.487 55.342 54.840 0.025 0.000 0.793 234 L CB -0.407 41.670 42.059 0.030 0.000 0.927 234 L HN 0.318 nan 8.230 nan 0.000 0.446 235 L N -0.148 121.096 121.223 0.035 0.000 2.187 235 L HA -0.058 4.281 4.340 -0.002 0.000 0.213 235 L C 1.051 177.952 176.870 0.052 0.000 1.100 235 L CA 0.660 55.532 54.840 0.055 0.000 0.765 235 L CB 0.192 42.240 42.059 -0.018 0.000 0.904 235 L HN -0.033 nan 8.230 nan 0.000 0.437 236 V N 0.978 120.909 119.914 0.029 0.000 2.649 236 V HA 0.432 4.551 4.120 -0.002 0.000 0.292 236 V C 1.370 177.484 176.094 0.034 0.000 1.055 236 V CA 0.760 63.076 62.300 0.026 0.000 1.023 236 V CB 0.882 32.712 31.823 0.012 0.000 0.992 236 V HN 0.707 nan 8.190 nan 0.000 0.480 237 G N 5.405 114.225 108.800 0.033 0.000 2.396 237 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.242 237 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.242 237 G C 0.481 175.408 174.900 0.044 0.000 1.069 237 G CA 0.515 45.635 45.100 0.034 0.000 0.633 237 G HN 1.112 nan 8.290 nan 0.000 0.517 238 R N -0.255 120.281 120.500 0.060 0.000 2.638 238 R HA 0.385 4.724 4.340 -0.002 0.000 0.269 238 R C -1.909 174.461 176.300 0.117 0.000 1.393 238 R CA -0.663 55.483 56.100 0.076 0.000 1.531 238 R CB 1.133 31.476 30.300 0.073 0.000 1.327 238 R HN 0.261 nan 8.270 nan 0.000 0.709 239 P HA -0.130 nan 4.420 nan 0.000 0.229 239 P C 0.745 178.214 177.300 0.282 0.000 1.150 239 P CA 1.253 64.452 63.100 0.165 0.000 0.765 239 P CB 0.391 32.156 31.700 0.108 0.000 0.783 240 T N -2.864 111.807 114.554 0.194 0.000 2.975 240 T HA 0.209 4.558 4.350 -0.002 0.000 0.261 240 T C 1.423 176.128 174.700 0.008 0.000 0.984 240 T CA 0.539 62.709 62.100 0.117 0.000 0.911 240 T CB -0.291 68.613 68.868 0.061 0.000 1.127 240 T HN 0.057 nan 8.240 nan 0.000 0.514 241 K N 1.558 122.001 120.400 0.072 0.000 2.493 241 K HA 0.296 4.615 4.320 -0.002 0.000 0.207 241 K C 1.508 178.163 176.600 0.091 0.000 1.033 241 K CA 0.008 56.319 56.287 0.040 0.000 1.161 241 K CB -1.342 31.195 32.500 0.061 0.000 0.873 241 K HN 0.779 nan 8.250 nan 0.000 0.491 242 W N -1.545 119.811 121.300 0.093 0.000 2.436 242 W HA -0.147 4.512 4.660 -0.001 0.000 0.284 242 W C 1.533 178.099 176.519 0.079 0.000 1.225 242 W CA 0.683 58.069 57.345 0.068 0.000 1.271 242 W CB -0.641 28.845 29.460 0.044 0.000 1.114 242 W HN 0.390 nan 8.180 nan 0.000 0.559 243 Y N 3.130 123.173 120.300 -0.428 0.000 2.069 243 Y HA -0.339 4.211 4.550 -0.000 0.000 0.278 243 Y C 2.104 177.947 175.900 -0.095 0.000 1.175 243 Y CA 2.804 60.690 58.100 -0.357 0.000 1.134 243 Y CB -0.693 37.486 38.460 -0.468 0.000 0.965 243 Y HN -0.193 nan 8.280 nan 0.000 0.498 244 D N 0.042 120.540 120.400 0.164 0.000 2.263 244 D HA -0.144 4.495 4.640 -0.002 0.000 0.208 244 D C 1.967 178.289 176.300 0.036 0.000 0.971 244 D CA 1.324 55.395 54.000 0.118 0.000 0.867 244 D CB -0.232 40.640 40.800 0.120 0.000 0.929 244 D HN 0.447 nan 8.370 nan 0.000 0.492 245 L N -0.048 121.210 121.223 0.059 0.000 2.509 245 L HA 0.078 4.417 4.340 -0.002 0.000 0.222 245 L C 2.210 179.089 176.870 0.015 0.000 1.123 245 L CA -0.030 54.844 54.840 0.056 0.000 0.856 245 L CB -0.004 42.114 42.059 0.097 0.000 0.985 245 L HN 0.022 nan 8.230 nan 0.000 0.456 246 L N 0.443 121.656 121.223 -0.017 0.000 1.997 246 L HA -0.213 4.126 4.340 -0.002 0.000 0.216 246 L C -0.085 176.729 176.870 -0.093 0.000 1.074 246 L CA 1.854 56.655 54.840 -0.065 0.000 0.763 246 L CB -1.958 40.019 42.059 -0.136 0.000 0.890 246 L HN 0.247 nan 8.230 nan 0.000 0.434 247 P HA -0.204 nan 4.420 nan 0.000 0.215 247 P C 1.937 179.212 177.300 -0.042 0.000 1.157 247 P CA 1.395 64.461 63.100 -0.056 0.000 0.874 247 P CB -0.023 31.664 31.700 -0.022 0.000 0.790 248 V N -0.603 119.302 119.914 -0.014 0.000 2.548 248 V HA -0.160 3.959 4.120 -0.002 0.000 0.249 248 V C 2.170 178.218 176.094 -0.077 0.000 1.055 248 V CA 1.540 63.846 62.300 0.011 0.000 1.065 248 V CB -0.890 30.976 31.823 0.072 0.000 0.681 248 V HN -0.117 nan 8.190 nan 0.000 0.462 249 V N 0.017 119.875 119.914 -0.093 0.000 2.287 249 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 249 V C 2.496 178.453 176.094 -0.230 0.000 1.053 249 V CA 2.685 64.895 62.300 -0.150 0.000 1.027 249 V CB -0.793 30.965 31.823 -0.107 0.000 0.646 249 V HN 0.605 nan 8.190 nan 0.000 0.447 250 Q N -0.714 118.955 119.800 -0.218 0.000 2.050 250 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 250 Q C 2.335 178.132 176.000 -0.338 0.000 0.980 250 Q CA 1.639 57.261 55.803 -0.302 0.000 0.840 250 Q CB -0.240 28.334 28.738 -0.274 0.000 0.898 250 Q HN 0.554 nan 8.270 nan 0.000 0.424 251 L N -0.055 121.032 121.223 -0.226 0.000 2.083 251 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 251 L C 2.454 179.086 176.870 -0.397 0.000 1.083 251 L CA 0.945 55.691 54.840 -0.157 0.000 0.752 251 L CB -0.589 41.501 42.059 0.053 0.000 0.899 251 L HN 0.250 nan 8.230 nan 0.000 0.433 252 A N 0.370 122.762 122.820 -0.714 0.000 1.835 252 A HA -0.198 4.121 4.320 -0.002 0.000 0.215 252 A C 2.193 179.396 177.584 -0.635 0.000 1.199 252 A CA 1.510 52.834 52.037 -1.189 0.000 0.615 252 A CB -0.910 17.545 19.000 -0.909 0.000 0.838 252 A HN 0.329 nan 8.150 nan 0.000 0.444 253 L N -0.136 120.816 121.223 -0.452 0.000 2.137 253 L HA -0.246 4.093 4.340 -0.002 0.000 0.213 253 L C 1.980 178.636 176.870 -0.357 0.000 1.085 253 L CA 1.451 56.075 54.840 -0.360 0.000 0.760 253 L CB -0.495 41.353 42.059 -0.353 0.000 0.893 253 L HN 0.432 nan 8.230 nan 0.000 0.434 254 N N -0.926 117.529 118.700 -0.408 0.000 2.356 254 N HA -0.003 4.736 4.740 -0.002 0.000 0.178 254 N C 0.674 176.111 175.510 -0.122 0.000 1.075 254 N CA 0.437 53.242 53.050 -0.409 0.000 0.889 254 N CB 0.172 38.196 38.487 -0.772 0.000 0.999 254 N HN 0.378 nan 8.380 nan 0.000 0.464 255 N N 0.405 119.044 118.700 -0.101 0.000 2.273 255 N HA 0.069 4.808 4.740 -0.002 0.000 0.231 255 N C -0.540 174.995 175.510 0.042 0.000 1.134 255 N CA 0.143 53.215 53.050 0.037 0.000 0.856 255 N CB 0.896 39.468 38.487 0.141 0.000 1.068 255 N HN -0.073 nan 8.380 nan 0.000 0.510 256 T N 1.225 115.755 114.554 -0.040 0.000 2.743 256 T HA 0.074 4.423 4.350 -0.002 0.000 0.293 256 T C -0.182 174.557 174.700 0.066 0.000 0.945 256 T CA -0.270 61.826 62.100 -0.007 0.000 1.030 256 T CB 0.647 69.454 68.868 -0.101 0.000 0.912 256 T HN 0.106 nan 8.240 nan 0.000 0.483 257 Y N 3.918 124.213 120.300 -0.010 0.000 2.620 257 Y HA 0.206 4.755 4.550 -0.002 0.000 0.330 257 Y C 0.727 176.612 175.900 -0.025 0.000 1.186 257 Y CA -0.514 57.585 58.100 -0.003 0.000 1.467 257 Y CB 0.318 38.779 38.460 0.001 0.000 1.262 257 Y HN 0.555 nan 8.280 nan 0.000 0.550 258 S N 8.266 123.660 115.700 -0.509 0.000 2.439 258 S HA 0.321 4.790 4.470 -0.002 0.000 0.282 258 S C -1.787 172.269 174.600 -0.906 0.000 1.170 258 S CA -1.403 56.474 58.200 -0.538 0.000 1.054 258 S CB 1.030 64.068 63.200 -0.270 0.000 0.956 258 S HN 0.637 nan 8.310 nan 0.000 0.490 259 P HA -0.128 nan 4.420 nan 0.000 0.216 259 P C 1.532 178.654 177.300 -0.297 0.000 1.150 259 P CA 0.746 63.572 63.100 -0.458 0.000 0.843 259 P CB 0.058 31.622 31.700 -0.227 0.000 0.787 260 V N -1.193 118.579 119.914 -0.236 0.000 2.237 260 V HA -0.164 3.954 4.120 -0.002 0.000 0.245 260 V C 1.528 177.535 176.094 -0.145 0.000 1.046 260 V CA 1.401 63.611 62.300 -0.151 0.000 1.007 260 V CB -0.915 30.839 31.823 -0.115 0.000 0.638 260 V HN 0.003 nan 8.190 nan 0.000 0.445 261 L N -0.327 120.798 121.223 -0.163 0.000 2.399 261 L HA 0.401 4.740 4.340 -0.002 0.000 0.266 261 L C 1.488 178.233 176.870 -0.209 0.000 1.114 261 L CA 0.378 55.141 54.840 -0.130 0.000 0.804 261 L CB 0.596 42.641 42.059 -0.025 0.000 1.146 261 L HN 0.145 nan 8.230 nan 0.000 0.451 262 K N 1.769 121.971 120.400 -0.330 0.000 2.589 262 K HA 0.019 4.337 4.320 -0.002 0.000 0.192 262 K C -0.359 176.089 176.600 -0.252 0.000 1.029 262 K CA 1.073 57.148 56.287 -0.352 0.000 1.031 262 K CB -0.945 31.149 32.500 -0.676 0.000 0.821 262 K HN 0.459 nan 8.250 nan 0.000 0.502 263 Y N -0.667 119.755 120.300 0.203 0.000 2.545 263 Y HA 0.409 4.958 4.550 -0.002 0.000 0.348 263 Y C 0.836 176.822 175.900 0.143 0.000 1.002 263 Y CA -1.653 56.560 58.100 0.188 0.000 1.039 263 Y CB 1.580 40.103 38.460 0.105 0.000 1.271 263 Y HN 0.064 nan 8.280 nan 0.000 0.467 264 T N -1.691 113.073 114.554 0.349 0.000 2.849 264 T HA 0.236 4.584 4.350 -0.002 0.000 0.284 264 T C -2.155 172.642 174.700 0.162 0.000 1.004 264 T CA -1.791 60.433 62.100 0.206 0.000 1.021 264 T CB 1.369 70.356 68.868 0.198 0.000 1.013 264 T HN 0.321 nan 8.240 nan 0.000 0.527 265 P HA -0.110 nan 4.420 nan 0.000 0.216 265 P C 1.298 178.708 177.300 0.183 0.000 1.150 265 P CA 1.340 64.492 63.100 0.087 0.000 0.837 265 P CB -0.172 31.520 31.700 -0.013 0.000 0.786 266 H N 0.121 119.289 119.070 0.164 0.000 2.290 266 H HA -0.159 4.396 4.556 -0.002 0.000 0.298 266 H C 2.043 177.439 175.328 0.113 0.000 1.087 266 H CA 1.955 58.142 56.048 0.233 0.000 1.291 266 H CB -0.304 29.640 29.762 0.305 0.000 1.369 266 H HN 0.091 nan 8.280 nan 0.000 0.492 267 Q N 0.025 120.034 119.800 0.349 0.000 2.096 267 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 267 Q C 2.561 178.548 176.000 -0.022 0.000 0.982 267 Q CA 1.635 57.556 55.803 0.195 0.000 0.850 267 Q CB -0.054 28.770 28.738 0.144 0.000 0.901 267 Q HN 0.528 nan 8.270 nan 0.000 0.422 268 L N -0.006 121.189 121.223 -0.047 0.000 2.156 268 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 268 L C 2.206 178.942 176.870 -0.224 0.000 1.095 268 L CA 0.234 55.002 54.840 -0.120 0.000 0.770 268 L CB -0.164 41.867 42.059 -0.048 0.000 0.914 268 L HN 0.245 nan 8.230 nan 0.000 0.439 269 L N -0.996 119.992 121.223 -0.392 0.000 2.095 269 L HA -0.070 4.269 4.340 -0.002 0.000 0.204 269 L C 1.714 178.218 176.870 -0.611 0.000 1.080 269 L CA 1.939 56.347 54.840 -0.721 0.000 0.759 269 L CB -0.299 40.923 42.059 -1.395 0.000 0.914 269 L HN 0.084 nan 8.230 nan 0.000 0.439 270 F N -1.340 118.488 119.950 -0.204 0.000 2.706 270 F HA 0.373 4.899 4.527 -0.002 0.000 0.308 270 F C 1.652 177.402 175.800 -0.084 0.000 1.095 270 F CA 0.158 58.061 58.000 -0.162 0.000 1.244 270 F CB 0.138 38.979 39.000 -0.265 0.000 1.063 270 F HN 0.117 nan 8.300 nan 0.000 0.582 271 G N 2.485 111.324 108.800 0.064 0.000 2.176 271 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.252 271 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.252 271 G C -0.086 174.846 174.900 0.054 0.000 1.024 271 G CA 0.657 45.764 45.100 0.013 0.000 0.755 271 G HN 0.514 nan 8.290 nan 0.000 0.507 272 I N -4.886 115.770 120.570 0.143 0.000 3.195 272 I HA 0.756 4.925 4.170 -0.002 0.000 0.313 272 I C -0.625 175.628 176.117 0.228 0.000 1.237 272 I CA -1.674 59.720 61.300 0.157 0.000 0.963 272 I CB 1.350 39.445 38.000 0.159 0.000 1.278 272 I HN -0.163 nan 8.210 nan 0.000 0.460 273 D N 1.752 122.235 120.400 0.139 0.000 2.371 273 D HA 0.414 5.053 4.640 -0.002 0.000 0.242 273 D C -0.164 176.147 176.300 0.019 0.000 1.218 273 D CA 0.109 54.160 54.000 0.085 0.000 0.945 273 D CB 1.312 42.136 40.800 0.041 0.000 1.137 273 D HN 0.709 nan 8.370 nan 0.000 0.464 274 S N -0.015 115.572 115.700 -0.188 0.000 2.664 274 S HA 0.271 4.740 4.470 -0.002 0.000 0.304 274 S C 0.513 175.030 174.600 -0.138 0.000 1.099 274 S CA -0.751 57.225 58.200 -0.375 0.000 1.003 274 S CB 0.976 63.636 63.200 -0.901 0.000 1.092 274 S HN 0.292 nan 8.310 nan 0.000 0.525 275 N N 1.172 119.824 118.700 -0.080 0.000 2.398 275 N HA 0.054 4.793 4.740 -0.002 0.000 0.188 275 N C 0.018 175.497 175.510 -0.051 0.000 1.122 275 N CA 0.574 53.598 53.050 -0.044 0.000 0.866 275 N CB 0.219 38.696 38.487 -0.017 0.000 0.970 275 N HN 0.816 nan 8.380 nan 0.000 0.462 276 T N -0.774 113.749 114.554 -0.051 0.000 3.241 276 T HA 0.383 4.732 4.350 -0.002 0.000 0.387 276 T C -3.133 171.562 174.700 -0.010 0.000 1.451 276 T CA -1.977 60.093 62.100 -0.051 0.000 1.363 276 T CB 1.831 70.725 68.868 0.044 0.000 1.074 276 T HN -0.168 nan 8.240 nan 0.000 0.598 277 P HA 0.413 nan 4.420 nan 0.000 0.285 277 P C -0.918 176.365 177.300 -0.029 0.000 1.259 277 P CA -0.683 62.421 63.100 0.006 0.000 0.794 277 P CB 0.389 32.071 31.700 -0.030 0.000 0.940 278 F N 1.687 121.619 119.950 -0.030 0.000 2.425 278 F HA 0.337 4.863 4.527 -0.002 0.000 0.354 278 F C 1.621 177.411 175.800 -0.017 0.000 1.162 278 F CA -0.347 57.639 58.000 -0.023 0.000 1.250 278 F CB 0.261 39.247 39.000 -0.023 0.000 1.579 278 F HN 0.365 nan 8.300 nan 0.000 0.589 279 A N 1.859 124.702 122.820 0.038 0.000 1.902 279 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 279 A C 1.152 178.759 177.584 0.038 0.000 1.181 279 A CA 0.959 53.005 52.037 0.016 0.000 0.623 279 A CB -0.408 18.574 19.000 -0.030 0.000 0.818 279 A HN 0.504 nan 8.150 nan 0.000 0.443 280 N N 2.110 120.835 118.700 0.042 0.000 2.406 280 N HA 0.171 4.910 4.740 -0.002 0.000 0.274 280 N C -0.677 174.893 175.510 0.100 0.000 1.249 280 N CA 0.328 53.412 53.050 0.057 0.000 0.951 280 N CB 0.208 38.721 38.487 0.043 0.000 1.241 280 N HN 0.547 nan 8.380 nan 0.000 0.485 281 Q N 1.202 121.046 119.800 0.073 0.000 2.313 281 Q HA 0.167 4.506 4.340 -0.002 0.000 0.266 281 Q C -0.540 175.487 176.000 0.044 0.000 0.989 281 Q CA 0.123 55.963 55.803 0.062 0.000 0.890 281 Q CB 0.779 29.549 28.738 0.053 0.000 1.200 281 Q HN 0.438 nan 8.270 nan 0.000 0.396 282 D N -0.110 120.312 120.400 0.035 0.000 2.442 282 D HA 0.097 4.736 4.640 -0.002 0.000 0.254 282 D C 1.073 177.379 176.300 0.010 0.000 1.069 282 D CA -0.166 53.849 54.000 0.026 0.000 1.017 282 D CB 1.195 42.015 40.800 0.033 0.000 1.172 282 D HN 0.607 nan 8.370 nan 0.000 0.561 283 T N -0.567 113.991 114.554 0.007 0.000 2.624 283 T HA -0.276 4.073 4.350 -0.002 0.000 0.268 283 T C 1.579 176.274 174.700 -0.007 0.000 1.041 283 T CA 1.424 63.524 62.100 0.000 0.000 1.159 283 T CB -0.255 68.613 68.868 0.001 0.000 0.863 283 T HN 0.362 nan 8.240 nan 0.000 0.434 284 L N 0.356 121.572 121.223 -0.010 0.000 5.308 284 L HA -0.190 4.149 4.340 -0.002 0.000 0.421 284 L C -0.214 176.643 176.870 -0.021 0.000 0.927 284 L CA 1.936 56.764 54.840 -0.021 0.000 1.529 284 L CB -1.739 40.301 42.059 -0.030 0.000 1.599 284 L HN 0.522 nan 8.230 nan 0.000 0.629 285 D N 0.393 120.784 120.400 -0.015 0.000 2.313 285 D HA 0.498 5.137 4.640 -0.002 0.000 0.247 285 D C 0.071 176.365 176.300 -0.010 0.000 1.094 285 D CA -0.329 53.663 54.000 -0.014 0.000 0.925 285 D CB 0.784 41.578 40.800 -0.011 0.000 1.188 285 D HN 0.085 nan 8.370 nan 0.000 0.430 286 L N 1.564 122.781 121.223 -0.010 0.000 2.315 286 L HA 0.157 4.496 4.340 -0.002 0.000 0.283 286 L C 1.459 178.326 176.870 -0.004 0.000 1.089 286 L CA -0.454 54.381 54.840 -0.008 0.000 0.833 286 L CB 0.025 42.078 42.059 -0.009 0.000 1.170 286 L HN 0.314 nan 8.230 nan 0.000 0.442 287 T N -0.513 114.040 114.554 -0.002 0.000 2.652 287 T HA 0.147 4.496 4.350 -0.002 0.000 0.319 287 T C 1.295 175.995 174.700 -0.000 0.000 1.029 287 T CA -0.185 61.915 62.100 -0.000 0.000 0.990 287 T CB 0.743 69.612 68.868 0.002 0.000 1.098 287 T HN 0.629 nan 8.240 nan 0.000 0.520 288 R N 0.263 120.763 120.500 0.000 0.000 2.066 288 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 288 R C 2.552 178.853 176.300 0.002 0.000 1.131 288 R CA 1.852 57.952 56.100 0.001 0.000 0.955 288 R CB -0.353 29.947 30.300 0.001 0.000 0.851 288 R HN 0.823 nan 8.270 nan 0.000 0.432 289 E N -0.097 120.105 120.200 0.003 0.000 2.153 289 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 289 E C 1.730 178.333 176.600 0.004 0.000 0.988 289 E CA 1.270 57.673 56.400 0.004 0.000 0.811 289 E CB 0.052 29.756 29.700 0.005 0.000 0.746 289 E HN 0.493 nan 8.360 nan 0.000 0.466 290 E N 0.910 121.113 120.200 0.004 0.000 2.086 290 E HA -0.082 4.267 4.350 -0.002 0.000 0.190 290 E C 1.925 178.526 176.600 0.001 0.000 0.975 290 E CA 0.363 56.766 56.400 0.004 0.000 0.813 290 E CB 0.085 29.787 29.700 0.003 0.000 0.768 290 E HN 0.221 nan 8.360 nan 0.000 0.457 291 E N 0.494 120.694 120.200 -0.000 0.000 2.130 291 E HA -0.246 4.103 4.350 -0.002 0.000 0.196 291 E C 2.427 179.027 176.600 -0.000 0.000 0.998 291 E CA 1.529 57.928 56.400 -0.002 0.000 0.806 291 E CB -0.275 29.424 29.700 -0.002 0.000 0.738 291 E HN 0.286 nan 8.360 nan 0.000 0.459 292 L N 0.631 121.854 121.223 0.001 0.000 2.109 292 L HA -0.015 4.324 4.340 -0.002 0.000 0.207 292 L C 2.404 179.276 176.870 0.003 0.000 1.086 292 L CA 2.154 56.996 54.840 0.002 0.000 0.760 292 L CB -1.335 40.725 42.059 0.002 0.000 0.910 292 L HN 0.265 nan 8.230 nan 0.000 0.437 293 S N -1.683 114.019 115.700 0.004 0.000 2.575 293 S HA 0.311 4.780 4.470 -0.002 0.000 0.215 293 S C 1.944 176.548 174.600 0.007 0.000 0.966 293 S CA 1.127 59.331 58.200 0.007 0.000 0.911 293 S CB -0.463 62.742 63.200 0.009 0.000 0.780 293 S HN 1.171 nan 8.310 nan 0.000 0.514 294 L N 0.789 122.015 121.223 0.004 0.000 2.202 294 L HA 0.631 4.970 4.340 -0.002 0.000 0.205 294 L C 3.197 180.067 176.870 0.000 0.000 1.083 294 L CA 1.371 56.211 54.840 0.001 0.000 0.790 294 L CB -1.971 40.087 42.059 -0.003 0.000 0.942 294 L HN 0.629 nan 8.230 nan 0.000 0.452 295 L N -1.137 120.086 121.223 0.000 0.000 2.362 295 L HA 0.205 4.544 4.340 -0.002 0.000 0.219 295 L C 2.544 179.415 176.870 0.002 0.000 1.134 295 L CA 2.677 57.517 54.840 0.000 0.000 0.807 295 L CB -2.012 40.047 42.059 -0.000 0.000 0.927 295 L HN 0.835 nan 8.230 nan 0.000 0.447 296 Q N -0.767 119.036 119.800 0.004 0.000 2.226 296 Q HA 0.118 4.457 4.340 -0.002 0.000 0.199 296 Q C 2.222 178.226 176.000 0.007 0.000 0.945 296 Q CA 2.126 57.932 55.803 0.005 0.000 0.861 296 Q CB -0.932 27.809 28.738 0.006 0.000 0.953 296 Q HN 0.937 nan 8.270 nan 0.000 0.490 297 E N 0.183 120.388 120.200 0.008 0.000 2.031 297 E HA 0.139 4.487 4.350 -0.002 0.000 0.193 297 E C 1.713 178.318 176.600 0.008 0.000 0.994 297 E CA 1.726 58.133 56.400 0.011 0.000 0.800 297 E CB -1.137 28.572 29.700 0.014 0.000 0.752 297 E HN 1.393 nan 8.360 nan 0.000 0.447 298 I N 1.334 121.907 120.570 0.005 0.000 2.330 298 I HA 0.699 4.868 4.170 -0.002 0.000 0.280 298 I C 0.978 177.096 176.117 0.002 0.000 1.069 298 I CA 0.627 61.928 61.300 0.002 0.000 1.873 298 I CB -1.783 36.215 38.000 -0.002 0.000 1.476 298 I HN 0.744 nan 8.210 nan 0.000 0.813 299 R N 0.000 120.502 120.500 0.004 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.102 56.100 0.003 0.000 0.921 299 R CB 0.000 30.302 30.300 0.004 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535