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 3oyl_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 0.000 176.299 176.300 -0.001 0.000 2.045 116 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 116 D CB 0.000 40.800 40.800 0.001 0.000 0.688 117 R N 2.254 122.752 120.500 -0.003 0.000 2.643 117 R HA 0.637 4.976 4.340 -0.002 0.000 0.270 117 R C -2.036 174.263 176.300 -0.001 0.000 1.061 117 R CA -0.883 55.215 56.100 -0.003 0.000 1.107 117 R CB -0.477 29.820 30.300 -0.005 0.000 0.999 117 R HN 0.037 nan 8.270 nan 0.000 0.460 118 P HA 0.002 nan 4.420 nan 0.000 0.274 118 P C -0.880 176.419 177.300 -0.001 0.000 1.231 118 P CA -0.494 62.606 63.100 -0.000 0.000 0.790 118 P CB 0.612 32.312 31.700 -0.001 0.000 0.951 119 Q N 1.702 121.503 119.800 0.001 0.000 2.361 119 Q HA 0.102 4.441 4.340 -0.002 0.000 0.276 119 Q C -0.331 175.662 176.000 -0.012 0.000 1.022 119 Q CA 0.427 56.232 55.803 0.004 0.000 0.898 119 Q CB 0.432 29.178 28.738 0.013 0.000 1.246 119 Q HN 0.233 nan 8.270 nan 0.000 0.410 120 K N 3.149 123.538 120.400 -0.019 0.000 2.482 120 K HA 0.518 4.837 4.320 -0.002 0.000 0.257 120 K C -2.635 173.903 176.600 -0.103 0.000 0.969 120 K CA -2.220 54.033 56.287 -0.058 0.000 0.842 120 K CB 1.362 33.837 32.500 -0.041 0.000 1.359 120 K HN 0.402 nan 8.250 nan 0.000 0.441 121 P HA 0.109 nan 4.420 nan 0.000 0.266 121 P C -0.344 176.649 177.300 -0.511 0.000 1.195 121 P CA 0.299 63.091 63.100 -0.513 0.000 0.768 121 P CB 0.002 31.122 31.700 -0.966 0.000 0.838 122 F N -1.189 118.845 119.950 0.140 0.000 2.656 122 F HA -0.271 4.255 4.527 -0.002 0.000 0.381 122 F C 1.251 176.947 175.800 -0.172 0.000 0.603 122 F CA 0.452 58.388 58.000 -0.107 0.000 1.335 122 F CB -1.995 36.929 39.000 -0.125 0.000 1.836 122 F HN 0.257 nan 8.300 nan 0.000 0.290 123 D N 0.827 121.255 120.400 0.047 0.000 2.144 123 D HA -0.042 4.597 4.640 -0.002 0.000 0.199 123 D C 0.934 177.223 176.300 -0.018 0.000 0.984 123 D CA 1.837 55.844 54.000 0.011 0.000 0.834 123 D CB 0.097 40.912 40.800 0.025 0.000 0.955 123 D HN 0.445 nan 8.370 nan 0.000 0.465 124 K N -0.397 120.027 120.400 0.040 0.000 2.587 124 K HA 0.151 4.470 4.320 -0.002 0.000 0.256 124 K C -1.749 175.014 176.600 0.272 0.000 0.974 124 K CA -0.502 55.791 56.287 0.009 0.000 0.855 124 K CB 0.861 33.330 32.500 -0.051 0.000 1.292 124 K HN -0.326 nan 8.250 nan 0.000 0.444 125 F N 4.042 123.969 119.950 -0.038 0.000 2.415 125 F HA 0.450 4.976 4.527 -0.002 0.000 0.348 125 F C -0.212 175.536 175.800 -0.086 0.000 1.119 125 F CA -1.026 57.012 58.000 0.063 0.000 1.069 125 F CB 0.674 39.730 39.000 0.093 0.000 1.124 125 F HN 0.330 nan 8.300 nan 0.000 0.472 126 F N 4.851 124.931 119.950 0.216 0.000 2.391 126 F HA 0.487 5.013 4.527 -0.002 0.000 0.359 126 F C 0.519 176.339 175.800 0.034 0.000 1.122 126 F CA -0.723 57.340 58.000 0.106 0.000 1.120 126 F CB 0.868 39.898 39.000 0.049 0.000 1.142 126 F HN 0.270 nan 8.300 nan 0.000 0.483 127 I N -0.281 120.318 120.570 0.048 0.000 2.797 127 I HA 0.874 5.043 4.170 -0.002 0.000 0.307 127 I C -1.306 174.699 176.117 -0.188 0.000 1.033 127 I CA -0.692 60.537 61.300 -0.117 0.000 1.071 127 I CB 2.315 40.140 38.000 -0.292 0.000 1.255 127 I HN 0.391 nan 8.210 nan 0.000 0.445 128 D N 1.614 121.948 120.400 -0.110 0.000 2.728 128 D HA 0.391 5.030 4.640 -0.002 0.000 0.249 128 D C -2.025 174.313 176.300 0.063 0.000 1.225 128 D CA -0.341 53.714 54.000 0.090 0.000 0.748 128 D CB 1.504 42.378 40.800 0.124 0.000 1.326 128 D HN 0.550 nan 8.370 nan 0.000 0.426 129 Y N 0.681 121.160 120.300 0.297 0.000 2.387 129 Y HA 0.661 5.210 4.550 -0.001 0.000 0.330 129 Y C 0.109 176.120 175.900 0.187 0.000 1.133 129 Y CA -0.580 57.663 58.100 0.239 0.000 1.152 129 Y CB 1.540 40.118 38.460 0.196 0.000 1.215 129 Y HN 0.214 nan 8.280 nan 0.000 0.466 130 I N 2.410 123.187 120.570 0.345 0.000 2.436 130 I HA 0.730 4.899 4.170 -0.002 0.000 0.289 130 I C 0.130 176.295 176.117 0.080 0.000 1.010 130 I CA -0.171 61.221 61.300 0.152 0.000 1.098 130 I CB 1.687 39.695 38.000 0.014 0.000 1.266 130 I HN 0.793 nan 8.210 nan 0.000 0.434 131 G N 6.051 114.816 108.800 -0.060 0.000 2.369 131 G HA2 0.125 4.084 3.960 -0.002 0.000 0.295 131 G HA3 0.125 4.084 3.960 -0.002 0.000 0.295 131 G C -3.257 171.426 174.900 -0.361 0.000 1.298 131 G CA -1.007 43.841 45.100 -0.420 0.000 0.940 131 G HN 0.349 nan 8.290 nan 0.000 0.536 132 P HA 0.567 nan 4.420 nan 0.000 0.271 132 P C -0.089 176.960 177.300 -0.417 0.000 1.218 132 P CA -0.257 62.362 63.100 -0.800 0.000 0.780 132 P CB 0.611 32.091 31.700 -0.368 0.000 0.901 133 L N 3.153 124.167 121.223 -0.348 0.000 2.335 133 L HA 0.541 4.880 4.340 -0.002 0.000 0.268 133 L C -2.189 174.704 176.870 0.039 0.000 1.016 133 L CA -2.626 52.097 54.840 -0.195 0.000 0.805 133 L CB 0.934 42.728 42.059 -0.441 0.000 1.311 133 L HN 0.179 nan 8.230 nan 0.000 0.456 134 P HA 0.128 nan 4.420 nan 0.000 0.268 134 P C -2.501 175.016 177.300 0.362 0.000 1.204 134 P CA -0.902 62.319 63.100 0.202 0.000 0.768 134 P CB -0.172 31.642 31.700 0.190 0.000 0.842 135 P HA -0.012 nan 4.420 nan 0.000 0.263 135 P C -0.295 177.061 177.300 0.093 0.000 1.175 135 P CA 0.810 64.012 63.100 0.171 0.000 0.761 135 P CB 0.357 32.103 31.700 0.075 0.000 0.794 136 S N 2.679 118.342 115.700 -0.061 0.000 2.677 136 S HA 0.148 4.617 4.470 -0.002 0.000 0.283 136 S C -0.415 174.029 174.600 -0.260 0.000 1.159 136 S CA -0.445 57.550 58.200 -0.340 0.000 1.001 136 S CB 0.238 62.796 63.200 -1.069 0.000 1.032 136 S HN 0.455 nan 8.310 nan 0.000 0.487 137 Q N 2.467 122.134 119.800 -0.222 0.000 2.407 137 Q HA -0.251 4.088 4.340 -0.002 0.000 0.277 137 Q C 1.021 176.909 176.000 -0.188 0.000 1.161 137 Q CA 1.421 57.085 55.803 -0.231 0.000 0.924 137 Q CB -2.217 26.234 28.738 -0.479 0.000 1.318 137 Q HN 1.822 nan 8.270 nan 0.000 0.513 138 G N -1.825 106.885 108.800 -0.149 0.000 2.179 138 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.260 138 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.260 138 G C -0.142 174.629 174.900 -0.214 0.000 0.977 138 G CA 0.522 45.508 45.100 -0.190 0.000 0.641 138 G HN 0.393 nan 8.290 nan 0.000 0.533 139 Y N -0.880 119.411 120.300 -0.015 0.000 2.320 139 Y HA 0.681 5.231 4.550 -0.000 0.000 0.324 139 Y C 1.493 177.597 175.900 0.340 0.000 1.190 139 Y CA -0.377 57.816 58.100 0.154 0.000 1.215 139 Y CB 1.297 39.853 38.460 0.161 0.000 1.221 139 Y HN -0.024 nan 8.280 nan 0.000 0.486 140 L N 0.526 122.127 121.223 0.630 0.000 2.854 140 L HA 0.262 4.601 4.340 -0.002 0.000 0.249 140 L C -0.816 176.198 176.870 0.240 0.000 1.091 140 L CA -0.044 55.069 54.840 0.457 0.000 0.935 140 L CB 0.500 42.729 42.059 0.283 0.000 1.367 140 L HN 0.543 nan 8.230 nan 0.000 0.524 141 Y N -0.891 119.639 120.300 0.384 0.000 2.630 141 Y HA 0.624 5.173 4.550 -0.002 0.000 0.337 141 Y C -0.295 175.798 175.900 0.322 0.000 1.051 141 Y CA -1.094 57.164 58.100 0.264 0.000 1.121 141 Y CB 2.141 40.743 38.460 0.238 0.000 1.299 141 Y HN -0.480 nan 8.280 nan 0.000 0.498 142 V N 2.742 122.890 119.914 0.390 0.000 2.483 142 V HA 0.268 4.387 4.120 -0.002 0.000 0.297 142 V C -1.015 175.231 176.094 0.253 0.000 1.027 142 V CA -0.766 61.700 62.300 0.278 0.000 0.855 142 V CB 1.706 33.566 31.823 0.061 0.000 0.995 142 V HN 0.473 nan 8.190 nan 0.000 0.424 143 L N 6.678 128.006 121.223 0.176 0.000 2.319 143 L HA 0.561 4.900 4.340 -0.002 0.000 0.280 143 L C -0.306 176.576 176.870 0.021 0.000 1.099 143 L CA 0.499 55.262 54.840 -0.129 0.000 0.828 143 L CB 1.345 43.323 42.059 -0.136 0.000 1.150 143 L HN 0.455 nan 8.230 nan 0.000 0.442 144 V N 6.097 125.992 119.914 -0.033 0.000 2.417 144 V HA 0.537 4.656 4.120 -0.002 0.000 0.291 144 V C -0.488 175.637 176.094 0.053 0.000 1.024 144 V CA -0.604 61.708 62.300 0.020 0.000 0.861 144 V CB 1.806 33.633 31.823 0.006 0.000 0.985 144 V HN 0.537 nan 8.190 nan 0.000 0.436 145 V N 5.568 125.556 119.914 0.122 0.000 2.531 145 V HA 0.553 4.672 4.120 -0.002 0.000 0.301 145 V C -0.465 175.733 176.094 0.173 0.000 1.034 145 V CA -0.611 61.780 62.300 0.151 0.000 0.865 145 V CB 2.005 33.934 31.823 0.177 0.000 0.995 145 V HN 0.560 nan 8.190 nan 0.000 0.424 146 V N 3.230 123.235 119.914 0.150 0.000 2.487 146 V HA 0.352 4.471 4.120 -0.002 0.000 0.298 146 V C -0.372 175.855 176.094 0.223 0.000 1.028 146 V CA -0.615 61.763 62.300 0.130 0.000 0.860 146 V CB 2.042 33.900 31.823 0.057 0.000 0.991 146 V HN 1.008 nan 8.190 nan 0.000 0.427 147 D N 3.692 124.216 120.400 0.207 0.000 2.425 147 D HA 0.302 4.941 4.640 -0.002 0.000 0.247 147 D C 1.331 177.812 176.300 0.301 0.000 1.147 147 D CA 0.890 55.102 54.000 0.354 0.000 0.879 147 D CB 1.852 42.870 40.800 0.363 0.000 1.179 147 D HN 0.567 nan 8.370 nan 0.000 0.456 148 G N 3.589 112.642 108.800 0.422 0.000 2.433 148 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.216 148 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.216 148 G C 1.293 176.275 174.900 0.137 0.000 1.186 148 G CA 0.488 45.793 45.100 0.343 0.000 0.779 148 G HN 0.540 nan 8.290 nan 0.000 0.543 149 M N 1.618 121.288 119.600 0.115 0.000 2.123 149 M HA -0.054 4.425 4.480 -0.002 0.000 0.263 149 M C 2.704 179.003 176.300 -0.002 0.000 1.069 149 M CA 2.305 57.625 55.300 0.033 0.000 1.133 149 M CB -0.932 31.667 32.600 -0.001 0.000 1.356 149 M HN 0.383 nan 8.290 nan 0.000 0.415 150 T N -3.010 111.537 114.554 -0.012 0.000 3.067 150 T HA 0.214 4.563 4.350 -0.002 0.000 0.257 150 T C 1.449 176.144 174.700 -0.008 0.000 1.105 150 T CA 1.028 63.111 62.100 -0.030 0.000 1.104 150 T CB -0.428 68.390 68.868 -0.084 0.000 0.925 150 T HN 0.659 nan 8.240 nan 0.000 0.498 151 G N 0.964 109.763 108.800 -0.001 0.000 2.155 151 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.257 151 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.257 151 G C -0.092 174.761 174.900 -0.078 0.000 0.983 151 G CA 0.092 45.166 45.100 -0.044 0.000 0.676 151 G HN 0.665 nan 8.290 nan 0.000 0.528 152 F N 2.215 122.023 119.950 -0.236 0.000 2.529 152 F HA 0.493 5.019 4.527 -0.002 0.000 0.365 152 F C 0.858 176.363 175.800 -0.492 0.000 1.102 152 F CA 0.924 58.667 58.000 -0.428 0.000 1.271 152 F CB 0.894 39.522 39.000 -0.620 0.000 1.120 152 F HN 0.026 nan 8.300 nan 0.000 0.579 153 T N 5.946 120.037 114.554 -0.772 0.000 2.797 153 T HA 0.270 4.619 4.350 -0.002 0.000 0.279 153 T C -0.970 173.410 174.700 -0.532 0.000 0.991 153 T CA -0.431 61.394 62.100 -0.460 0.000 0.979 153 T CB 0.759 69.411 68.868 -0.359 0.000 0.943 153 T HN 0.437 nan 8.240 nan 0.000 0.444 154 W N 3.323 124.557 121.300 -0.110 0.000 2.632 154 W HA 0.609 5.267 4.660 -0.002 0.000 0.328 154 W C -0.953 175.390 176.519 -0.293 0.000 1.044 154 W CA -0.897 56.344 57.345 -0.172 0.000 1.225 154 W CB 1.378 30.811 29.460 -0.044 0.000 1.396 154 W HN 0.334 nan 8.180 nan 0.000 0.499 155 L N 3.040 124.102 121.223 -0.269 0.000 2.362 155 L HA 0.531 4.870 4.340 -0.002 0.000 0.271 155 L C -1.377 175.151 176.870 -0.570 0.000 1.002 155 L CA -1.131 53.545 54.840 -0.273 0.000 0.818 155 L CB 1.649 43.614 42.059 -0.158 0.000 1.298 155 L HN 0.253 nan 8.230 nan 0.000 0.420 156 Y N 2.249 122.602 120.300 0.087 0.000 2.346 156 Y HA 0.358 4.906 4.550 -0.002 0.000 0.332 156 Y C -2.303 173.684 175.900 0.144 0.000 0.985 156 Y CA -2.547 55.607 58.100 0.090 0.000 1.112 156 Y CB 1.810 40.325 38.460 0.092 0.000 1.170 156 Y HN 0.340 nan 8.280 nan 0.000 0.447 157 P HA 0.092 nan 4.420 nan 0.000 0.271 157 P C -0.270 177.275 177.300 0.408 0.000 1.226 157 P CA 0.093 63.346 63.100 0.256 0.000 0.765 157 P CB 1.206 32.774 31.700 -0.220 0.000 0.835 158 T N -0.401 114.532 114.554 0.632 0.000 2.916 158 T HA 0.401 4.750 4.350 -0.002 0.000 0.292 158 T C 0.821 175.889 174.700 0.614 0.000 1.064 158 T CA -0.870 61.602 62.100 0.620 0.000 1.011 158 T CB 1.917 71.058 68.868 0.455 0.000 1.152 158 T HN 0.174 nan 8.240 nan 0.000 0.510 159 K N 0.167 120.768 120.400 0.334 0.000 2.400 159 K HA 0.522 4.841 4.320 -0.002 0.000 0.194 159 K C 0.570 177.257 176.600 0.145 0.000 1.033 159 K CA 0.252 56.645 56.287 0.177 0.000 1.021 159 K CB 0.369 32.857 32.500 -0.019 0.000 0.808 159 K HN 0.782 nan 8.250 nan 0.000 0.505 160 A N 1.279 124.090 122.820 -0.015 0.000 2.597 160 A HA 0.336 4.655 4.320 -0.002 0.000 0.292 160 A C -2.821 174.283 177.584 -0.800 0.000 1.057 160 A CA -1.100 50.699 52.037 -0.396 0.000 0.674 160 A CB 1.113 19.964 19.000 -0.248 0.000 1.278 160 A HN -0.150 nan 8.150 nan 0.000 0.416 161 P HA 0.205 nan 4.420 nan 0.000 0.212 161 P C -0.095 176.637 177.300 -0.947 0.000 1.816 161 P CA 0.200 62.333 63.100 -1.612 0.000 0.944 161 P CB -0.246 30.540 31.700 -1.523 0.000 1.896 162 S N -1.233 114.116 115.700 -0.585 0.000 2.690 162 S HA 0.360 4.829 4.470 -0.002 0.000 0.291 162 S C 1.340 175.796 174.600 -0.241 0.000 1.138 162 S CA -0.328 57.663 58.200 -0.348 0.000 1.013 162 S CB 0.532 63.595 63.200 -0.229 0.000 1.053 162 S HN 0.011 nan 8.310 nan 0.000 0.539 163 T N 1.713 116.159 114.554 -0.181 0.000 2.720 163 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 163 T C 2.155 176.827 174.700 -0.047 0.000 1.037 163 T CA 1.923 63.965 62.100 -0.097 0.000 1.144 163 T CB -0.672 68.190 68.868 -0.011 0.000 0.864 163 T HN 0.775 nan 8.240 nan 0.000 0.444 164 S N 1.628 117.298 115.700 -0.050 0.000 2.353 164 S HA -0.127 4.342 4.470 -0.002 0.000 0.222 164 S C 2.426 177.011 174.600 -0.026 0.000 1.035 164 S CA 1.511 59.693 58.200 -0.031 0.000 1.025 164 S CB -0.631 62.553 63.200 -0.027 0.000 0.902 164 S HN 0.503 nan 8.310 nan 0.000 0.440 165 A N 0.515 123.323 122.820 -0.021 0.000 1.972 165 A HA -0.017 4.302 4.320 -0.002 0.000 0.219 165 A C 2.387 180.015 177.584 0.075 0.000 1.169 165 A CA 2.169 54.231 52.037 0.042 0.000 0.635 165 A CB -1.488 17.538 19.000 0.044 0.000 0.810 165 A HN 0.650 nan 8.150 nan 0.000 0.446 166 T N -0.586 114.003 114.554 0.058 0.000 2.732 166 T HA -0.088 4.261 4.350 -0.002 0.000 0.261 166 T C 1.901 176.511 174.700 -0.150 0.000 1.040 166 T CA 1.443 63.559 62.100 0.027 0.000 1.145 166 T CB -0.444 68.418 68.868 -0.010 0.000 0.866 166 T HN 0.136 nan 8.240 nan 0.000 0.427 167 V N 1.728 121.512 119.914 -0.218 0.000 2.287 167 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 167 V C 2.553 178.505 176.094 -0.238 0.000 1.053 167 V CA 1.808 63.828 62.300 -0.467 0.000 1.027 167 V CB -0.546 31.044 31.823 -0.388 0.000 0.646 167 V HN 0.441 nan 8.190 nan 0.000 0.447 168 K N -0.318 120.021 120.400 -0.101 0.000 2.074 168 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 168 K C 2.369 178.920 176.600 -0.081 0.000 1.048 168 K CA 2.008 58.274 56.287 -0.036 0.000 0.926 168 K CB -0.217 32.293 32.500 0.016 0.000 0.713 168 K HN 0.434 nan 8.250 nan 0.000 0.444 169 S N 0.894 116.513 115.700 -0.135 0.000 2.355 169 S HA -0.023 4.446 4.470 -0.002 0.000 0.222 169 S C 1.791 176.077 174.600 -0.523 0.000 1.031 169 S CA 0.967 58.963 58.200 -0.339 0.000 0.993 169 S CB -0.123 62.936 63.200 -0.235 0.000 0.859 169 S HN 0.269 nan 8.310 nan 0.000 0.453 170 L N 1.690 122.719 121.223 -0.324 0.000 2.275 170 L HA -0.063 4.276 4.340 -0.002 0.000 0.215 170 L C 2.006 178.898 176.870 0.036 0.000 1.119 170 L CA 0.596 55.328 54.840 -0.180 0.000 0.790 170 L CB -0.646 41.309 42.059 -0.172 0.000 0.919 170 L HN 0.256 nan 8.230 nan 0.000 0.443 171 N N -0.036 118.695 118.700 0.051 0.000 2.166 171 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 171 N C 1.872 177.405 175.510 0.038 0.000 1.019 171 N CA 1.122 54.265 53.050 0.154 0.000 0.856 171 N CB -0.283 38.291 38.487 0.145 0.000 0.993 171 N HN 0.098 nan 8.380 nan 0.000 0.426 172 V N 1.025 120.899 119.914 -0.066 0.000 2.307 172 V HA -0.166 3.953 4.120 -0.002 0.000 0.245 172 V C 2.342 178.414 176.094 -0.036 0.000 1.045 172 V CA 1.071 63.345 62.300 -0.045 0.000 1.024 172 V CB -0.593 31.199 31.823 -0.052 0.000 0.651 172 V HN 0.204 nan 8.190 nan 0.000 0.449 173 L N 1.194 122.336 121.223 -0.135 0.000 2.046 173 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 173 L C 2.516 179.339 176.870 -0.078 0.000 1.077 173 L CA 2.736 57.505 54.840 -0.118 0.000 0.747 173 L CB -0.983 40.963 42.059 -0.189 0.000 0.896 173 L HN 0.589 nan 8.230 nan 0.000 0.432 174 T N -3.656 110.897 114.554 -0.002 0.000 3.160 174 T HA -0.017 4.332 4.350 -0.002 0.000 0.257 174 T C 1.618 176.291 174.700 -0.045 0.000 1.147 174 T CA 0.666 62.760 62.100 -0.010 0.000 1.064 174 T CB -0.748 68.154 68.868 0.056 0.000 0.949 174 T HN 0.511 nan 8.240 nan 0.000 0.526 175 S N -0.221 115.466 115.700 -0.022 0.000 2.593 175 S HA 0.311 4.780 4.470 -0.002 0.000 0.217 175 S C 1.435 176.020 174.600 -0.024 0.000 0.966 175 S CA -0.353 57.835 58.200 -0.020 0.000 0.914 175 S CB -0.496 62.709 63.200 0.009 0.000 0.776 175 S HN 0.566 nan 8.310 nan 0.000 0.523 176 I N 0.464 121.011 120.570 -0.038 0.000 3.673 176 I HA 0.484 4.653 4.170 -0.002 0.000 0.281 176 I C 0.779 176.830 176.117 -0.111 0.000 1.182 176 I CA 0.359 61.644 61.300 -0.025 0.000 1.391 176 I CB 0.778 38.804 38.000 0.044 0.000 1.383 176 I HN 0.381 nan 8.210 nan 0.000 0.456 177 A N 1.108 123.824 122.820 -0.174 0.000 2.517 177 A HA 0.711 5.030 4.320 -0.002 0.000 0.297 177 A C -1.192 176.212 177.584 -0.300 0.000 1.050 177 A CA -0.328 51.492 52.037 -0.362 0.000 0.694 177 A CB 1.120 19.863 19.000 -0.430 0.000 1.277 177 A HN 0.089 nan 8.150 nan 0.000 0.400 178 I N 3.807 124.129 120.570 -0.413 0.000 2.362 178 I HA 0.390 4.559 4.170 -0.002 0.000 0.289 178 I C -2.067 173.766 176.117 -0.474 0.000 0.994 178 I CA -2.026 59.062 61.300 -0.354 0.000 1.158 178 I CB 2.161 39.988 38.000 -0.288 0.000 1.315 178 I HN 0.475 nan 8.210 nan 0.000 0.451 179 P HA 0.222 nan 4.420 nan 0.000 0.277 179 P C -0.193 176.891 177.300 -0.359 0.000 1.240 179 P CA -0.477 62.173 63.100 -0.750 0.000 0.798 179 P CB 1.532 32.574 31.700 -1.097 0.000 0.979 180 K N 0.289 120.547 120.400 -0.236 0.000 2.103 180 K HA 0.075 4.394 4.320 -0.002 0.000 0.204 180 K C 0.403 176.938 176.600 -0.109 0.000 1.052 180 K CA 1.005 57.208 56.287 -0.141 0.000 0.945 180 K CB 0.047 32.495 32.500 -0.086 0.000 0.722 180 K HN 0.253 nan 8.250 nan 0.000 0.443 181 V N 1.567 121.408 119.914 -0.122 0.000 2.638 181 V HA 0.319 4.438 4.120 -0.002 0.000 0.306 181 V C -0.767 175.253 176.094 -0.124 0.000 1.052 181 V CA -0.787 61.469 62.300 -0.073 0.000 0.885 181 V CB 2.059 33.873 31.823 -0.015 0.000 0.999 181 V HN 0.065 nan 8.190 nan 0.000 0.424 182 I N 3.696 124.192 120.570 -0.123 0.000 2.359 182 I HA 0.455 4.624 4.170 -0.002 0.000 0.294 182 I C -0.457 175.513 176.117 -0.245 0.000 0.987 182 I CA -0.432 60.801 61.300 -0.112 0.000 1.225 182 I CB 1.407 39.414 38.000 0.012 0.000 1.366 182 I HN 0.731 nan 8.210 nan 0.000 0.466 183 H N 5.108 123.922 119.070 -0.428 0.000 2.495 183 H HA 0.690 5.245 4.556 -0.002 0.000 0.348 183 H C -0.801 174.320 175.328 -0.345 0.000 1.113 183 H CA -0.307 55.456 56.048 -0.475 0.000 1.195 183 H CB 1.308 30.637 29.762 -0.722 0.000 1.521 183 H HN 0.648 nan 8.280 nan 0.000 0.509 184 S N 2.622 118.003 115.700 -0.532 0.000 2.656 184 S HA 0.293 4.762 4.470 -0.002 0.000 0.273 184 S C -0.993 173.567 174.600 -0.067 0.000 1.168 184 S CA -1.007 57.044 58.200 -0.248 0.000 0.817 184 S CB 1.393 64.244 63.200 -0.583 0.000 1.146 184 S HN 0.760 nan 8.310 nan 0.000 0.475 185 D N 0.044 120.544 120.400 0.167 0.000 2.414 185 D HA 0.151 4.790 4.640 -0.002 0.000 0.259 185 D C 0.170 176.679 176.300 0.349 0.000 1.269 185 D CA -0.466 53.670 54.000 0.228 0.000 1.028 185 D CB -0.023 40.895 40.800 0.196 0.000 1.093 185 D HN 0.599 nan 8.370 nan 0.000 0.545 186 Q N -0.435 119.472 119.800 0.178 0.000 2.294 186 Q HA 0.237 4.576 4.340 -0.002 0.000 0.256 186 Q C 0.533 176.550 176.000 0.028 0.000 0.907 186 Q CA -0.276 55.568 55.803 0.067 0.000 0.954 186 Q CB 0.076 28.752 28.738 -0.104 0.000 1.102 186 Q HN 0.548 nan 8.270 nan 0.000 0.429 187 G N 0.439 109.318 108.800 0.132 0.000 2.368 187 G HA2 0.088 4.047 3.960 -0.002 0.000 0.233 187 G HA3 0.088 4.047 3.960 -0.002 0.000 0.233 187 G C 1.040 175.809 174.900 -0.219 0.000 1.267 187 G CA 0.307 45.352 45.100 -0.091 0.000 0.873 187 G HN 0.378 nan 8.290 nan 0.000 0.539 188 A N 2.842 125.511 122.820 -0.253 0.000 1.892 188 A HA 0.033 4.351 4.320 -0.002 0.000 0.218 188 A C 2.848 180.261 177.584 -0.284 0.000 1.188 188 A CA 2.675 54.577 52.037 -0.224 0.000 0.631 188 A CB -0.865 18.016 19.000 -0.199 0.000 0.822 188 A HN 1.591 nan 8.150 nan 0.000 0.447 189 A N -1.337 121.186 122.820 -0.495 0.000 1.986 189 A HA -0.044 4.275 4.320 -0.002 0.000 0.220 189 A C 1.729 179.022 177.584 -0.485 0.000 1.171 189 A CA 1.816 53.522 52.037 -0.552 0.000 0.640 189 A CB -0.686 17.860 19.000 -0.755 0.000 0.811 189 A HN 0.541 nan 8.150 nan 0.000 0.451 190 F N -0.458 119.396 119.950 -0.159 0.000 2.714 190 F HA 0.093 4.619 4.527 -0.001 0.000 0.294 190 F C 2.347 178.297 175.800 0.250 0.000 1.120 190 F CA 1.099 59.019 58.000 -0.133 0.000 1.398 190 F CB -0.749 38.268 39.000 0.029 0.000 1.120 190 F HN 0.253 nan 8.300 nan 0.000 0.589 191 T N -2.903 111.756 114.554 0.175 0.000 3.040 191 T HA 0.115 4.464 4.350 -0.002 0.000 0.250 191 T C 0.983 175.706 174.700 0.038 0.000 1.058 191 T CA 0.225 62.320 62.100 -0.008 0.000 0.988 191 T CB -0.701 68.020 68.868 -0.245 0.000 0.993 191 T HN 0.122 nan 8.240 nan 0.000 0.519 192 S N 2.100 117.847 115.700 0.079 0.000 2.569 192 S HA 0.124 4.593 4.470 -0.002 0.000 0.274 192 S C 1.592 176.275 174.600 0.139 0.000 1.353 192 S CA -0.001 58.245 58.200 0.077 0.000 1.023 192 S CB 0.962 64.202 63.200 0.066 0.000 0.876 192 S HN 0.513 nan 8.310 nan 0.000 0.540 193 S N 1.312 117.068 115.700 0.092 0.000 2.461 193 S HA -0.068 4.401 4.470 -0.002 0.000 0.228 193 S C 1.628 176.301 174.600 0.121 0.000 1.005 193 S CA 0.814 59.072 58.200 0.097 0.000 0.942 193 S CB -1.290 61.943 63.200 0.056 0.000 0.776 193 S HN 0.818 nan 8.310 nan 0.000 0.514 194 T N 1.904 116.535 114.554 0.128 0.000 2.652 194 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 194 T C 1.272 176.113 174.700 0.235 0.000 1.039 194 T CA 1.496 63.686 62.100 0.150 0.000 1.153 194 T CB -0.669 68.273 68.868 0.123 0.000 0.863 194 T HN 0.427 nan 8.240 nan 0.000 0.428 195 F N 2.148 122.171 119.950 0.121 0.000 2.171 195 F HA 0.028 4.554 4.527 -0.002 0.000 0.300 195 F C 2.469 178.425 175.800 0.261 0.000 1.090 195 F CA 0.619 58.728 58.000 0.182 0.000 1.293 195 F CB -0.724 38.379 39.000 0.171 0.000 1.013 195 F HN 0.147 nan 8.300 nan 0.000 0.486 196 A N -0.216 122.739 122.820 0.224 0.000 1.902 196 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 196 A C 2.239 179.846 177.584 0.039 0.000 1.181 196 A CA 1.720 53.826 52.037 0.115 0.000 0.623 196 A CB -0.729 18.354 19.000 0.137 0.000 0.818 196 A HN 0.350 nan 8.150 nan 0.000 0.443 197 E N -1.150 119.093 120.200 0.072 0.000 2.051 197 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 197 E C 1.721 178.334 176.600 0.021 0.000 0.991 197 E CA 1.214 57.638 56.400 0.041 0.000 0.799 197 E CB -0.459 29.276 29.700 0.058 0.000 0.748 197 E HN 0.828 nan 8.360 nan 0.000 0.449 198 W N 1.602 122.820 121.300 -0.136 0.000 2.317 198 W HA -0.285 4.374 4.660 -0.001 0.000 0.318 198 W C 2.374 178.737 176.519 -0.260 0.000 1.227 198 W CA 2.921 60.155 57.345 -0.185 0.000 1.269 198 W CB -0.493 28.844 29.460 -0.204 0.000 1.155 198 W HN 0.074 nan 8.180 nan 0.000 0.484 199 A N 0.250 122.958 122.820 -0.187 0.000 1.902 199 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 199 A C 2.061 179.439 177.584 -0.344 0.000 1.181 199 A CA 2.062 53.872 52.037 -0.379 0.000 0.623 199 A CB -1.012 17.835 19.000 -0.255 0.000 0.818 199 A HN 0.408 nan 8.150 nan 0.000 0.443 200 K N -0.348 119.925 120.400 -0.211 0.000 2.057 200 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 200 K C 1.895 178.376 176.600 -0.198 0.000 1.049 200 K CA 1.673 57.865 56.287 -0.158 0.000 0.931 200 K CB -0.175 32.274 32.500 -0.086 0.000 0.714 200 K HN 0.615 nan 8.250 nan 0.000 0.440 201 E N -0.212 119.843 120.200 -0.242 0.000 2.209 201 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 201 E C 1.547 177.961 176.600 -0.311 0.000 0.993 201 E CA 1.117 57.367 56.400 -0.250 0.000 0.819 201 E CB 0.138 29.680 29.700 -0.264 0.000 0.745 201 E HN 0.190 nan 8.360 nan 0.000 0.477 202 R N -1.134 119.104 120.500 -0.437 0.000 2.362 202 R HA 0.137 4.476 4.340 -0.002 0.000 0.227 202 R C 0.688 176.797 176.300 -0.318 0.000 0.905 202 R CA 0.442 56.278 56.100 -0.440 0.000 1.067 202 R CB 0.992 30.875 30.300 -0.694 0.000 1.078 202 R HN 0.172 nan 8.270 nan 0.000 0.516 203 G N 1.745 110.393 108.800 -0.253 0.000 2.221 203 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.265 203 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.265 203 G C 0.024 174.823 174.900 -0.168 0.000 1.041 203 G CA 0.005 44.999 45.100 -0.176 0.000 0.807 203 G HN 0.257 nan 8.290 nan 0.000 0.502 204 I N 0.407 120.850 120.570 -0.211 0.000 2.331 204 I HA 0.310 4.479 4.170 -0.002 0.000 0.292 204 I C 0.673 176.730 176.117 -0.101 0.000 0.998 204 I CA -1.139 60.057 61.300 -0.173 0.000 1.267 204 I CB 1.104 38.965 38.000 -0.232 0.000 1.386 204 I HN 0.268 nan 8.210 nan 0.000 0.476 205 H N 6.888 125.878 119.070 -0.133 0.000 2.646 205 H HA 0.399 4.955 4.556 -0.002 0.000 0.325 205 H C -0.910 174.344 175.328 -0.123 0.000 1.075 205 H CA -0.104 55.882 56.048 -0.105 0.000 1.421 205 H CB 0.719 30.429 29.762 -0.086 0.000 1.461 205 H HN 0.456 nan 8.280 nan 0.000 0.525 206 L N 4.740 125.555 121.223 -0.679 0.000 2.334 206 L HA 0.342 4.681 4.340 -0.002 0.000 0.277 206 L C 0.145 176.504 176.870 -0.851 0.000 1.075 206 L CA -0.268 54.198 54.840 -0.622 0.000 0.804 206 L CB 1.219 43.067 42.059 -0.352 0.000 1.174 206 L HN 0.730 nan 8.230 nan 0.000 0.438 207 E N 2.338 122.043 120.200 -0.824 0.000 2.275 207 E HA 0.485 4.834 4.350 -0.002 0.000 0.270 207 E C -1.840 174.200 176.600 -0.934 0.000 0.882 207 E CA -0.576 55.470 56.400 -0.590 0.000 0.758 207 E CB 1.746 31.330 29.700 -0.194 0.000 1.195 207 E HN 0.267 nan 8.360 nan 0.000 0.419 208 F N 1.616 121.421 119.950 -0.242 0.000 2.520 208 F HA 0.307 4.833 4.527 -0.002 0.000 0.322 208 F C 0.495 176.178 175.800 -0.194 0.000 1.103 208 F CA -0.821 57.018 58.000 -0.268 0.000 0.926 208 F CB 2.024 40.961 39.000 -0.105 0.000 1.154 208 F HN 0.291 nan 8.300 nan 0.000 0.453 209 S N 0.058 115.743 115.700 -0.026 0.000 2.580 209 S HA 0.356 4.825 4.470 -0.002 0.000 0.274 209 S C 0.177 174.858 174.600 0.134 0.000 1.329 209 S CA -0.756 57.533 58.200 0.149 0.000 1.036 209 S CB 0.805 64.160 63.200 0.257 0.000 0.919 209 S HN 0.782 nan 8.310 nan 0.000 0.515 210 T N 0.137 114.766 114.554 0.125 0.000 2.937 210 T HA 0.288 4.637 4.350 -0.002 0.000 0.316 210 T C -2.666 172.068 174.700 0.058 0.000 1.079 210 T CA -1.188 60.966 62.100 0.090 0.000 1.131 210 T CB -0.731 68.195 68.868 0.098 0.000 1.000 210 T HN 0.500 nan 8.240 nan 0.000 0.549 211 P HA 0.153 nan 4.420 nan 0.000 0.268 211 P C -0.188 177.101 177.300 -0.018 0.000 1.204 211 P CA 0.043 63.049 63.100 -0.156 0.000 0.768 211 P CB -0.178 31.386 31.700 -0.226 0.000 0.842 212 Y N -2.238 118.099 120.300 0.061 0.000 4.539 212 Y HA -0.336 4.213 4.550 -0.002 0.000 0.310 212 Y C 1.298 177.233 175.900 0.057 0.000 1.063 212 Y CA 2.000 60.132 58.100 0.053 0.000 1.767 212 Y CB -2.795 35.688 38.460 0.039 0.000 0.963 212 Y HN 0.719 nan 8.280 nan 0.000 0.425 219 K N -0.505 119.807 120.400 -0.146 0.000 2.044 219 K HA -0.114 4.205 4.320 -0.002 0.000 0.210 219 K C 2.450 178.934 176.600 -0.193 0.000 1.049 219 K CA 2.465 58.661 56.287 -0.152 0.000 0.927 219 K CB -0.437 31.984 32.500 -0.132 0.000 0.713 219 K HN 0.211 nan 8.250 nan 0.000 0.443 220 V N 1.276 121.016 119.914 -0.290 0.000 2.307 220 V HA -0.213 3.906 4.120 -0.002 0.000 0.245 220 V C 1.987 177.930 176.094 -0.251 0.000 1.045 220 V CA 2.061 64.145 62.300 -0.360 0.000 1.024 220 V CB -0.544 30.812 31.823 -0.778 0.000 0.651 220 V HN 0.366 nan 8.190 nan 0.000 0.449 221 E N 0.282 120.345 120.200 -0.227 0.000 2.085 221 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 221 E C 2.329 178.865 176.600 -0.108 0.000 0.994 221 E CA 1.345 57.661 56.400 -0.140 0.000 0.801 221 E CB -0.355 29.277 29.700 -0.113 0.000 0.743 221 E HN 0.509 nan 8.360 nan 0.000 0.453 222 R N 0.377 120.808 120.500 -0.114 0.000 2.073 222 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 222 R C 2.269 178.507 176.300 -0.103 0.000 1.134 222 R CA 1.442 57.483 56.100 -0.098 0.000 0.952 222 R CB -0.290 29.950 30.300 -0.099 0.000 0.850 222 R HN -0.028 nan 8.270 nan 0.000 0.433 223 K N 1.189 121.515 120.400 -0.122 0.000 2.074 223 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 223 K C 1.688 178.223 176.600 -0.109 0.000 1.048 223 K CA 1.563 57.775 56.287 -0.125 0.000 0.926 223 K CB -0.350 32.066 32.500 -0.139 0.000 0.713 223 K HN 0.126 nan 8.250 nan 0.000 0.444 224 N N -0.157 118.485 118.700 -0.097 0.000 2.166 224 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 224 N C 1.735 177.208 175.510 -0.062 0.000 1.019 224 N CA 1.387 54.395 53.050 -0.070 0.000 0.856 224 N CB -0.214 38.243 38.487 -0.051 0.000 0.993 224 N HN 0.309 nan 8.380 nan 0.000 0.426 225 S N 1.308 116.969 115.700 -0.064 0.000 2.348 225 S HA -0.134 4.335 4.470 -0.002 0.000 0.221 225 S C 1.310 175.871 174.600 -0.065 0.000 1.033 225 S CA 1.299 59.466 58.200 -0.056 0.000 1.010 225 S CB -0.171 62.998 63.200 -0.053 0.000 0.891 225 S HN 0.146 nan 8.310 nan 0.000 0.442 226 D N 1.374 121.728 120.400 -0.078 0.000 2.133 226 D HA -0.092 4.547 4.640 -0.002 0.000 0.195 226 D C 1.866 178.110 176.300 -0.093 0.000 0.997 226 D CA 1.402 55.350 54.000 -0.086 0.000 0.840 226 D CB -0.523 40.215 40.800 -0.102 0.000 0.947 226 D HN 0.496 nan 8.370 nan 0.000 0.452 227 I N 0.987 121.497 120.570 -0.099 0.000 2.099 227 I HA -0.289 3.880 4.170 -0.002 0.000 0.239 227 I C 2.331 178.393 176.117 -0.092 0.000 1.066 227 I CA 1.314 62.552 61.300 -0.103 0.000 1.324 227 I CB -0.202 37.738 38.000 -0.099 0.000 1.037 227 I HN -0.043 nan 8.210 nan 0.000 0.401 228 K N 0.506 120.859 120.400 -0.078 0.000 2.020 228 K HA -0.210 4.109 4.320 -0.002 0.000 0.212 228 K C 2.293 178.849 176.600 -0.074 0.000 1.050 228 K CA 1.481 57.722 56.287 -0.076 0.000 0.929 228 K CB -0.382 32.084 32.500 -0.057 0.000 0.714 228 K HN 0.306 nan 8.250 nan 0.000 0.443 229 R N 0.650 121.112 120.500 -0.064 0.000 2.073 229 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 229 R C 2.439 178.704 176.300 -0.058 0.000 1.134 229 R CA 1.066 57.133 56.100 -0.055 0.000 0.952 229 R CB -0.561 29.709 30.300 -0.049 0.000 0.850 229 R HN 0.135 nan 8.270 nan 0.000 0.433 230 L N 1.355 122.536 121.223 -0.070 0.000 2.046 230 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 230 L C 2.081 178.912 176.870 -0.065 0.000 1.077 230 L CA 1.533 56.330 54.840 -0.071 0.000 0.747 230 L CB -0.540 41.461 42.059 -0.096 0.000 0.896 230 L HN 0.137 nan 8.230 nan 0.000 0.432 231 L N -1.096 120.078 121.223 -0.081 0.000 2.012 231 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 231 L C 2.311 179.135 176.870 -0.075 0.000 1.073 231 L CA 1.990 56.776 54.840 -0.090 0.000 0.748 231 L CB -0.961 41.011 42.059 -0.146 0.000 0.891 231 L HN 0.342 nan 8.230 nan 0.000 0.431 232 T N -1.402 113.108 114.554 -0.074 0.000 2.833 232 T HA -0.245 4.104 4.350 -0.002 0.000 0.269 232 T C 1.819 176.501 174.700 -0.030 0.000 1.054 232 T CA 1.223 63.289 62.100 -0.056 0.000 1.135 232 T CB -0.161 68.676 68.868 -0.051 0.000 0.869 232 T HN 0.236 nan 8.240 nan 0.000 0.466 233 K N 0.126 120.510 120.400 -0.027 0.000 2.283 233 K HA 0.035 4.354 4.320 -0.002 0.000 0.202 233 K C 1.407 178.008 176.600 0.001 0.000 1.048 233 K CA 0.623 56.902 56.287 -0.013 0.000 0.948 233 K CB 0.006 32.497 32.500 -0.015 0.000 0.742 233 K HN 0.161 nan 8.250 nan 0.000 0.458 234 L N 0.264 121.490 121.223 0.004 0.000 2.470 234 L HA 0.068 4.407 4.340 -0.002 0.000 0.219 234 L C 1.030 177.933 176.870 0.055 0.000 1.071 234 L CA 0.649 55.507 54.840 0.030 0.000 0.850 234 L CB -0.005 42.073 42.059 0.033 0.000 1.040 234 L HN 0.152 nan 8.230 nan 0.000 0.475 235 L N -0.650 120.601 121.223 0.046 0.000 2.747 235 L HA 0.258 4.597 4.340 -0.002 0.000 0.248 235 L C 0.178 177.081 176.870 0.054 0.000 1.191 235 L CA -0.224 54.661 54.840 0.075 0.000 1.003 235 L CB -1.265 40.821 42.059 0.045 0.000 1.235 235 L HN -0.070 nan 8.230 nan 0.000 0.426 236 V N -2.368 117.571 119.914 0.041 0.000 2.409 236 V HA 0.963 5.082 4.120 -0.002 0.000 0.291 236 V C 0.943 177.058 176.094 0.035 0.000 1.020 236 V CA 0.003 62.321 62.300 0.031 0.000 0.848 236 V CB 0.731 32.564 31.823 0.017 0.000 0.990 236 V HN 0.515 nan 8.190 nan 0.000 0.430 237 G N 4.545 113.366 108.800 0.035 0.000 2.253 237 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.251 237 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.251 237 G C 0.513 175.439 174.900 0.043 0.000 0.998 237 G CA 0.532 45.652 45.100 0.034 0.000 0.621 237 G HN 1.659 nan 8.290 nan 0.000 0.524 238 R N -0.854 119.681 120.500 0.058 0.000 2.640 238 R HA 0.368 4.707 4.340 -0.002 0.000 0.240 238 R C -2.056 174.314 176.300 0.116 0.000 1.519 238 R CA -0.610 55.535 56.100 0.074 0.000 1.570 238 R CB 0.846 31.188 30.300 0.069 0.000 1.446 238 R HN 0.206 nan 8.270 nan 0.000 0.738 239 P HA -0.090 nan 4.420 nan 0.000 0.236 239 P C 0.596 178.067 177.300 0.285 0.000 1.172 239 P CA 1.065 64.266 63.100 0.169 0.000 0.759 239 P CB 0.456 32.222 31.700 0.110 0.000 0.843 240 T N -2.439 112.231 114.554 0.194 0.000 3.004 240 T HA 0.215 4.564 4.350 -0.002 0.000 0.266 240 T C 1.433 176.130 174.700 -0.005 0.000 0.986 240 T CA 0.494 62.661 62.100 0.113 0.000 0.902 240 T CB -0.203 68.700 68.868 0.058 0.000 1.118 240 T HN 0.063 nan 8.240 nan 0.000 0.522 241 K N 1.326 121.765 120.400 0.066 0.000 2.397 241 K HA 0.269 4.588 4.320 -0.002 0.000 0.202 241 K C 1.567 178.207 176.600 0.067 0.000 1.022 241 K CA 0.036 56.340 56.287 0.028 0.000 1.141 241 K CB -1.168 31.364 32.500 0.055 0.000 0.857 241 K HN 0.764 nan 8.250 nan 0.000 0.514 242 W N -1.265 120.084 121.300 0.082 0.000 2.425 242 W HA -0.172 4.487 4.660 -0.001 0.000 0.277 242 W C 1.504 178.061 176.519 0.063 0.000 1.231 242 W CA 0.755 58.134 57.345 0.056 0.000 1.248 242 W CB -0.626 28.857 29.460 0.039 0.000 1.117 242 W HN 0.385 nan 8.180 nan 0.000 0.568 243 Y N 3.087 123.094 120.300 -0.490 0.000 2.114 243 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 243 Y C 2.054 177.879 175.900 -0.126 0.000 1.165 243 Y CA 2.697 60.551 58.100 -0.410 0.000 1.148 243 Y CB -0.708 37.444 38.460 -0.514 0.000 0.972 243 Y HN -0.204 nan 8.280 nan 0.000 0.504 244 D N -0.057 120.363 120.400 0.033 0.000 2.264 244 D HA -0.100 4.539 4.640 -0.002 0.000 0.208 244 D C 1.966 178.250 176.300 -0.026 0.000 0.966 244 D CA 1.108 55.115 54.000 0.011 0.000 0.864 244 D CB -0.151 40.695 40.800 0.078 0.000 0.933 244 D HN 0.436 nan 8.370 nan 0.000 0.499 245 L N -0.004 121.229 121.223 0.016 0.000 2.446 245 L HA 0.071 4.410 4.340 -0.002 0.000 0.219 245 L C 2.229 179.096 176.870 -0.004 0.000 1.116 245 L CA -0.008 54.851 54.840 0.032 0.000 0.844 245 L CB 0.007 42.115 42.059 0.082 0.000 0.970 245 L HN 0.000 nan 8.230 nan 0.000 0.457 246 L N 0.359 121.561 121.223 -0.034 0.000 2.021 246 L HA -0.219 4.120 4.340 -0.002 0.000 0.215 246 L C -0.129 176.681 176.870 -0.100 0.000 1.074 246 L CA 1.850 56.648 54.840 -0.069 0.000 0.760 246 L CB -1.855 40.130 42.059 -0.123 0.000 0.889 246 L HN 0.239 nan 8.230 nan 0.000 0.433 247 P HA -0.205 nan 4.420 nan 0.000 0.215 247 P C 1.946 179.213 177.300 -0.056 0.000 1.157 247 P CA 1.384 64.441 63.100 -0.071 0.000 0.874 247 P CB -0.003 31.671 31.700 -0.043 0.000 0.790 248 V N -0.493 119.403 119.914 -0.030 0.000 2.427 248 V HA -0.181 3.937 4.120 -0.002 0.000 0.248 248 V C 2.180 178.208 176.094 -0.109 0.000 1.051 248 V CA 1.636 63.929 62.300 -0.012 0.000 1.048 248 V CB -0.952 30.906 31.823 0.057 0.000 0.666 248 V HN -0.122 nan 8.190 nan 0.000 0.456 249 V N -0.055 119.795 119.914 -0.107 0.000 2.252 249 V HA -0.403 3.716 4.120 -0.002 0.000 0.249 249 V C 2.472 178.427 176.094 -0.232 0.000 1.056 249 V CA 2.798 65.004 62.300 -0.157 0.000 1.022 249 V CB -0.928 30.831 31.823 -0.108 0.000 0.641 249 V HN 0.603 nan 8.190 nan 0.000 0.445 250 Q N -0.792 118.878 119.800 -0.217 0.000 2.084 250 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 250 Q C 2.292 178.091 176.000 -0.335 0.000 0.978 250 Q CA 1.736 57.365 55.803 -0.290 0.000 0.844 250 Q CB -0.240 28.345 28.738 -0.255 0.000 0.898 250 Q HN 0.576 nan 8.270 nan 0.000 0.426 251 L N -0.253 120.826 121.223 -0.240 0.000 2.046 251 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 251 L C 2.439 179.054 176.870 -0.426 0.000 1.077 251 L CA 0.955 55.681 54.840 -0.190 0.000 0.747 251 L CB -0.564 41.501 42.059 0.011 0.000 0.896 251 L HN 0.237 nan 8.230 nan 0.000 0.432 252 A N 0.358 122.738 122.820 -0.733 0.000 1.851 252 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 252 A C 2.228 179.462 177.584 -0.583 0.000 1.195 252 A CA 1.688 53.055 52.037 -1.117 0.000 0.622 252 A CB -0.929 17.544 19.000 -0.878 0.000 0.831 252 A HN 0.341 nan 8.150 nan 0.000 0.444 253 L N -0.216 120.751 121.223 -0.428 0.000 2.081 253 L HA -0.229 4.110 4.340 -0.002 0.000 0.212 253 L C 1.940 178.603 176.870 -0.344 0.000 1.080 253 L CA 1.437 56.071 54.840 -0.343 0.000 0.754 253 L CB -0.538 41.320 42.059 -0.336 0.000 0.893 253 L HN 0.417 nan 8.230 nan 0.000 0.433 254 N N -0.722 117.733 118.700 -0.408 0.000 2.373 254 N HA -0.021 4.718 4.740 -0.002 0.000 0.181 254 N C 0.660 176.096 175.510 -0.123 0.000 1.082 254 N CA 0.496 53.298 53.050 -0.414 0.000 0.885 254 N CB 0.085 38.083 38.487 -0.815 0.000 0.977 254 N HN 0.389 nan 8.380 nan 0.000 0.462 255 N N 0.357 118.996 118.700 -0.101 0.000 2.328 255 N HA 0.070 4.809 4.740 -0.002 0.000 0.247 255 N C -0.538 174.998 175.510 0.043 0.000 1.165 255 N CA 0.132 53.203 53.050 0.034 0.000 0.873 255 N CB 0.931 39.495 38.487 0.128 0.000 1.125 255 N HN -0.076 nan 8.380 nan 0.000 0.513 256 T N 1.079 115.616 114.554 -0.029 0.000 2.767 256 T HA 0.095 4.444 4.350 -0.002 0.000 0.288 256 T C -0.261 174.481 174.700 0.069 0.000 0.963 256 T CA -0.270 61.832 62.100 0.002 0.000 1.019 256 T CB 0.769 69.585 68.868 -0.087 0.000 0.923 256 T HN 0.106 nan 8.240 nan 0.000 0.468 257 Y N 3.702 123.995 120.300 -0.011 0.000 2.620 257 Y HA 0.237 4.786 4.550 -0.002 0.000 0.330 257 Y C 0.701 176.586 175.900 -0.025 0.000 1.186 257 Y CA -0.337 57.759 58.100 -0.008 0.000 1.467 257 Y CB 0.404 38.859 38.460 -0.009 0.000 1.262 257 Y HN 0.538 nan 8.280 nan 0.000 0.550 258 S N 8.148 123.508 115.700 -0.567 0.000 2.430 258 S HA 0.325 4.794 4.470 -0.002 0.000 0.289 258 S C -1.777 172.287 174.600 -0.893 0.000 1.143 258 S CA -1.479 56.392 58.200 -0.547 0.000 1.067 258 S CB 0.989 64.016 63.200 -0.290 0.000 0.964 258 S HN 0.650 nan 8.310 nan 0.000 0.485 259 P HA -0.117 nan 4.420 nan 0.000 0.215 259 P C 1.570 178.704 177.300 -0.276 0.000 1.157 259 P CA 0.757 63.621 63.100 -0.393 0.000 0.868 259 P CB 0.026 31.617 31.700 -0.181 0.000 0.788 260 V N -1.062 118.723 119.914 -0.215 0.000 2.223 260 V HA -0.183 3.936 4.120 -0.002 0.000 0.244 260 V C 1.508 177.522 176.094 -0.133 0.000 1.045 260 V CA 1.548 63.764 62.300 -0.139 0.000 1.000 260 V CB -1.146 30.614 31.823 -0.106 0.000 0.635 260 V HN -0.019 nan 8.190 nan 0.000 0.445 261 L N -0.575 120.560 121.223 -0.147 0.000 2.439 261 L HA 0.432 4.771 4.340 -0.002 0.000 0.259 261 L C 1.489 178.232 176.870 -0.212 0.000 1.129 261 L CA 0.639 55.415 54.840 -0.107 0.000 0.803 261 L CB 0.229 42.288 42.059 -0.000 0.000 1.161 261 L HN 0.142 nan 8.230 nan 0.000 0.462 262 K N 0.800 121.037 120.400 -0.272 0.000 2.525 262 K HA 0.084 4.403 4.320 -0.002 0.000 0.192 262 K C -0.272 176.123 176.600 -0.342 0.000 1.029 262 K CA 0.932 57.005 56.287 -0.356 0.000 1.029 262 K CB -0.882 31.253 32.500 -0.609 0.000 0.814 262 K HN 0.470 nan 8.250 nan 0.000 0.503 263 Y N -0.195 120.163 120.300 0.096 0.000 2.499 263 Y HA 0.374 4.923 4.550 -0.002 0.000 0.347 263 Y C 0.925 176.872 175.900 0.078 0.000 0.987 263 Y CA -1.552 56.623 58.100 0.125 0.000 1.044 263 Y CB 1.744 40.253 38.460 0.081 0.000 1.245 263 Y HN 0.082 nan 8.280 nan 0.000 0.461 264 T N -0.980 113.760 114.554 0.309 0.000 2.856 264 T HA 0.140 4.489 4.350 -0.002 0.000 0.306 264 T C -2.060 172.739 174.700 0.164 0.000 1.062 264 T CA -1.426 60.789 62.100 0.191 0.000 1.083 264 T CB 1.090 70.076 68.868 0.196 0.000 0.984 264 T HN 0.351 nan 8.240 nan 0.000 0.542 265 P HA -0.135 nan 4.420 nan 0.000 0.215 265 P C 1.343 178.780 177.300 0.229 0.000 1.153 265 P CA 1.517 64.681 63.100 0.107 0.000 0.853 265 P CB -0.217 31.482 31.700 -0.002 0.000 0.788 266 H N -0.015 119.187 119.070 0.220 0.000 2.289 266 H HA -0.194 4.361 4.556 -0.002 0.000 0.294 266 H C 2.048 177.492 175.328 0.193 0.000 1.095 266 H CA 2.062 58.309 56.048 0.332 0.000 1.256 266 H CB -0.292 29.683 29.762 0.354 0.000 1.359 266 H HN 0.119 nan 8.280 nan 0.000 0.487 267 Q N -0.254 119.765 119.800 0.365 0.000 2.119 267 Q HA -0.105 4.234 4.340 -0.002 0.000 0.201 267 Q C 2.510 178.512 176.000 0.004 0.000 0.972 267 Q CA 1.401 57.344 55.803 0.234 0.000 0.847 267 Q CB 0.097 28.962 28.738 0.211 0.000 0.903 267 Q HN 0.535 nan 8.270 nan 0.000 0.433 268 L N -0.175 121.027 121.223 -0.034 0.000 2.240 268 L HA -0.125 4.214 4.340 -0.002 0.000 0.211 268 L C 2.109 178.842 176.870 -0.229 0.000 1.106 268 L CA 0.199 54.964 54.840 -0.125 0.000 0.793 268 L CB -0.110 41.913 42.059 -0.059 0.000 0.927 268 L HN 0.245 nan 8.230 nan 0.000 0.446 269 L N -0.986 120.012 121.223 -0.376 0.000 2.095 269 L HA -0.037 4.302 4.340 -0.002 0.000 0.204 269 L C 1.750 178.225 176.870 -0.658 0.000 1.080 269 L CA 1.903 56.322 54.840 -0.703 0.000 0.759 269 L CB -0.256 41.051 42.059 -1.253 0.000 0.914 269 L HN 0.068 nan 8.230 nan 0.000 0.439 270 F N -1.058 118.777 119.950 -0.191 0.000 2.720 270 F HA 0.387 4.913 4.527 -0.002 0.000 0.301 270 F C 1.684 177.437 175.800 -0.078 0.000 1.103 270 F CA 0.237 58.144 58.000 -0.156 0.000 1.291 270 F CB -0.063 38.778 39.000 -0.265 0.000 1.086 270 F HN 0.101 nan 8.300 nan 0.000 0.592 271 G N 2.455 111.290 108.800 0.058 0.000 2.221 271 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.265 271 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.265 271 G C -0.079 174.862 174.900 0.069 0.000 1.041 271 G CA 0.654 45.762 45.100 0.014 0.000 0.807 271 G HN 0.535 nan 8.290 nan 0.000 0.502 272 I N -4.998 115.669 120.570 0.162 0.000 3.195 272 I HA 0.700 4.869 4.170 -0.002 0.000 0.313 272 I C -0.730 175.541 176.117 0.257 0.000 1.237 272 I CA -1.686 59.722 61.300 0.180 0.000 0.963 272 I CB 1.407 39.513 38.000 0.178 0.000 1.278 272 I HN -0.165 nan 8.210 nan 0.000 0.460 273 D N 1.996 122.491 120.400 0.159 0.000 2.357 273 D HA 0.296 4.935 4.640 -0.002 0.000 0.242 273 D C -0.151 176.146 176.300 -0.004 0.000 1.153 273 D CA 0.095 54.150 54.000 0.092 0.000 0.918 273 D CB 1.399 42.228 40.800 0.049 0.000 1.181 273 D HN 0.627 nan 8.370 nan 0.000 0.435 274 S N 0.239 115.785 115.700 -0.256 0.000 2.654 274 S HA 0.181 4.650 4.470 -0.002 0.000 0.283 274 S C 0.732 175.232 174.600 -0.166 0.000 1.180 274 S CA -0.703 57.201 58.200 -0.493 0.000 1.021 274 S CB 0.628 63.356 63.200 -0.786 0.000 1.018 274 S HN 0.269 nan 8.310 nan 0.000 0.532 275 N N 1.330 119.971 118.700 -0.099 0.000 2.398 275 N HA 0.048 4.787 4.740 -0.002 0.000 0.188 275 N C -0.004 175.474 175.510 -0.053 0.000 1.122 275 N CA 0.467 53.486 53.050 -0.050 0.000 0.866 275 N CB 0.281 38.756 38.487 -0.021 0.000 0.970 275 N HN 0.760 nan 8.380 nan 0.000 0.462 276 T N -0.687 113.837 114.554 -0.050 0.000 3.327 276 T HA 0.358 4.707 4.350 -0.002 0.000 0.373 276 T C -3.095 171.606 174.700 0.002 0.000 1.589 276 T CA -1.963 60.115 62.100 -0.037 0.000 1.497 276 T CB 1.689 70.598 68.868 0.069 0.000 1.032 276 T HN -0.154 nan 8.240 nan 0.000 0.640 277 P HA 0.376 nan 4.420 nan 0.000 0.281 277 P C -0.909 176.375 177.300 -0.026 0.000 1.252 277 P CA -0.651 62.452 63.100 0.005 0.000 0.778 277 P CB 0.358 32.040 31.700 -0.030 0.000 0.895 278 F N 1.981 121.911 119.950 -0.033 0.000 2.425 278 F HA 0.337 4.863 4.527 -0.002 0.000 0.354 278 F C 1.571 177.359 175.800 -0.021 0.000 1.162 278 F CA -0.291 57.693 58.000 -0.026 0.000 1.250 278 F CB 0.350 39.334 39.000 -0.026 0.000 1.579 278 F HN 0.373 nan 8.300 nan 0.000 0.589 279 A N 1.707 124.546 122.820 0.031 0.000 1.970 279 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 279 A C 1.192 178.787 177.584 0.018 0.000 1.170 279 A CA 0.534 52.575 52.037 0.006 0.000 0.645 279 A CB -0.287 18.689 19.000 -0.039 0.000 0.816 279 A HN 0.482 nan 8.150 nan 0.000 0.447 280 N N 1.855 120.567 118.700 0.019 0.000 2.670 280 N HA 0.047 4.786 4.740 -0.002 0.000 0.296 280 N C -0.206 175.359 175.510 0.090 0.000 1.216 280 N CA 0.223 53.295 53.050 0.038 0.000 1.123 280 N CB -0.220 38.279 38.487 0.020 0.000 1.459 280 N HN 0.566 nan 8.380 nan 0.000 0.509 281 Q N 1.302 121.144 119.800 0.069 0.000 2.320 281 Q HA -0.055 4.284 4.340 -0.002 0.000 0.262 281 Q C -0.492 175.537 176.000 0.048 0.000 1.225 281 Q CA -0.075 55.768 55.803 0.067 0.000 0.916 281 Q CB 0.171 28.942 28.738 0.055 0.000 1.417 281 Q HN 0.343 nan 8.270 nan 0.000 0.462 282 D N 1.480 121.912 120.400 0.053 0.000 2.357 282 D HA -0.040 4.599 4.640 -0.002 0.000 0.242 282 D C 1.332 177.642 176.300 0.017 0.000 1.153 282 D CA 0.465 54.488 54.000 0.038 0.000 0.918 282 D CB 1.217 42.045 40.800 0.046 0.000 1.181 282 D HN 0.641 nan 8.370 nan 0.000 0.435 283 T N 0.891 115.453 114.554 0.012 0.000 2.653 283 T HA -0.286 4.063 4.350 -0.002 0.000 0.268 283 T C 1.740 176.438 174.700 -0.003 0.000 1.035 283 T CA 1.611 63.713 62.100 0.004 0.000 1.154 283 T CB -0.337 68.533 68.868 0.004 0.000 0.862 283 T HN 0.491 nan 8.240 nan 0.000 0.441 284 L N 0.307 121.527 121.223 -0.006 0.000 5.188 284 L HA -0.160 4.179 4.340 -0.002 0.000 0.431 284 L C -0.314 176.546 176.870 -0.016 0.000 1.017 284 L CA 1.650 56.480 54.840 -0.017 0.000 1.195 284 L CB -1.685 40.359 42.059 -0.024 0.000 1.860 284 L HN 0.560 nan 8.230 nan 0.000 0.691 285 D N -0.256 120.138 120.400 -0.010 0.000 2.277 285 D HA 0.591 5.230 4.640 -0.002 0.000 0.250 285 D C -0.079 176.216 176.300 -0.007 0.000 1.032 285 D CA -0.548 53.446 54.000 -0.010 0.000 0.947 285 D CB 1.083 41.879 40.800 -0.007 0.000 1.159 285 D HN 0.006 nan 8.370 nan 0.000 0.460 286 L N 1.233 122.452 121.223 -0.007 0.000 2.281 286 L HA 0.187 4.526 4.340 -0.002 0.000 0.285 286 L C 1.284 178.152 176.870 -0.002 0.000 1.074 286 L CA -0.445 54.392 54.840 -0.005 0.000 0.817 286 L CB 0.425 42.481 42.059 -0.006 0.000 1.168 286 L HN 0.304 nan 8.230 nan 0.000 0.434 287 T N -0.813 113.741 114.554 -0.000 0.000 2.813 287 T HA 0.189 4.538 4.350 -0.002 0.000 0.297 287 T C 1.225 175.926 174.700 0.001 0.000 1.036 287 T CA -0.442 61.658 62.100 0.001 0.000 1.044 287 T CB 0.801 69.671 68.868 0.003 0.000 0.993 287 T HN 0.656 nan 8.240 nan 0.000 0.535 288 R N 0.296 120.797 120.500 0.001 0.000 2.127 288 R HA -0.118 4.221 4.340 -0.002 0.000 0.238 288 R C 2.402 178.704 176.300 0.002 0.000 1.134 288 R CA 1.682 57.783 56.100 0.001 0.000 0.975 288 R CB -0.212 30.089 30.300 0.001 0.000 0.865 288 R HN 0.830 nan 8.270 nan 0.000 0.447 289 E N -0.040 120.162 120.200 0.003 0.000 2.077 289 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 289 E C 1.743 178.346 176.600 0.005 0.000 0.989 289 E CA 1.574 57.977 56.400 0.004 0.000 0.800 289 E CB 0.062 29.765 29.700 0.005 0.000 0.746 289 E HN 0.480 nan 8.360 nan 0.000 0.452 290 E N 0.380 120.583 120.200 0.004 0.000 2.158 290 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 290 E C 1.929 178.530 176.600 0.002 0.000 0.982 290 E CA 0.434 56.837 56.400 0.004 0.000 0.823 290 E CB 0.120 29.822 29.700 0.004 0.000 0.766 290 E HN 0.241 nan 8.360 nan 0.000 0.468 291 E N 0.322 120.522 120.200 0.001 0.000 2.051 291 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 291 E C 2.436 179.036 176.600 0.001 0.000 0.991 291 E CA 1.524 57.924 56.400 -0.000 0.000 0.799 291 E CB -0.225 29.474 29.700 -0.001 0.000 0.748 291 E HN 0.311 nan 8.360 nan 0.000 0.449 292 L N 0.167 121.391 121.223 0.002 0.000 2.179 292 L HA 0.063 4.402 4.340 -0.002 0.000 0.208 292 L C 2.448 179.320 176.870 0.004 0.000 1.096 292 L CA 1.921 56.762 54.840 0.003 0.000 0.779 292 L CB -1.004 41.057 42.059 0.003 0.000 0.922 292 L HN 0.013 nan 8.230 nan 0.000 0.443 293 S N -0.644 115.059 115.700 0.005 0.000 2.453 293 S HA -0.025 4.443 4.470 -0.002 0.000 0.231 293 S C 1.965 176.570 174.600 0.008 0.000 1.005 293 S CA 1.264 59.468 58.200 0.007 0.000 0.949 293 S CB -0.092 63.113 63.200 0.009 0.000 0.774 293 S HN 0.618 nan 8.310 nan 0.000 0.510 294 L N 1.107 122.333 121.223 0.005 0.000 2.209 294 L HA 0.248 4.587 4.340 -0.002 0.000 0.207 294 L C 1.547 178.418 176.870 0.002 0.000 1.094 294 L CA 1.298 56.140 54.840 0.003 0.000 0.790 294 L CB -0.213 41.845 42.059 -0.001 0.000 0.932 294 L HN 0.252 nan 8.230 nan 0.000 0.447 295 L N -0.929 120.295 121.223 0.002 0.000 2.554 295 L HA -0.011 4.328 4.340 -0.002 0.000 0.226 295 L C 2.684 179.556 176.870 0.003 0.000 1.137 295 L CA 0.704 55.545 54.840 0.002 0.000 0.863 295 L CB -0.930 41.129 42.059 0.001 0.000 0.985 295 L HN 0.418 nan 8.230 nan 0.000 0.451 296 Q N 0.258 120.061 119.800 0.005 0.000 2.302 296 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 296 Q C 1.960 177.965 176.000 0.008 0.000 0.936 296 Q CA 1.105 56.912 55.803 0.006 0.000 0.886 296 Q CB -0.209 28.533 28.738 0.007 0.000 0.986 296 Q HN 0.475 nan 8.270 nan 0.000 0.487 297 E N 0.583 120.788 120.200 0.009 0.000 2.028 297 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 297 E C 1.882 178.487 176.600 0.009 0.000 0.988 297 E CA 1.588 57.994 56.400 0.011 0.000 0.799 297 E CB -0.208 29.499 29.700 0.012 0.000 0.755 297 E HN 0.801 nan 8.360 nan 0.000 0.447 298 I N -1.155 119.418 120.570 0.005 0.000 2.361 298 I HA -0.045 4.124 4.170 -0.002 0.000 0.251 298 I C 1.705 177.824 176.117 0.004 0.000 1.133 298 I CA 1.307 62.609 61.300 0.003 0.000 1.413 298 I CB -1.227 36.773 38.000 0.000 0.000 1.073 298 I HN -0.040 nan 8.210 nan 0.000 0.424 299 R N 0.000 120.503 120.500 0.005 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.103 56.100 0.005 0.000 0.921 299 R CB 0.000 30.303 30.300 0.004 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535