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 3l88_1_D DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGIKP PPNCQIVENT DTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKSA TIQLRLYFDS SGNLLTDESN LKIPLKNKSS XXXXXXXXSS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLVPL NISIMLNSRT DATA SEQUENCE ISSNVAYAIQ FEWNLNAKES PESNIATLTT SPFFFSYIRE D 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.159 176.117 0.070 0.000 1.063 131 I CA 0.000 61.315 61.300 0.025 0.000 1.566 131 I CB 0.000 38.014 38.000 0.023 0.000 1.214 132 N N 0.149 118.876 118.700 0.046 0.000 2.170 132 N HA 0.343 5.083 4.740 -0.000 0.000 0.222 132 N C -0.459 175.156 175.510 0.175 0.000 1.218 132 N CA 0.183 53.274 53.050 0.070 0.000 0.889 132 N CB 1.040 39.507 38.487 -0.032 0.000 1.083 132 N HN 0.323 nan 8.380 nan 0.000 0.520 133 T N 0.655 115.254 114.554 0.075 0.000 2.937 133 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 133 T C -1.601 172.786 174.700 -0.521 0.000 0.991 133 T CA -0.449 61.520 62.100 -0.219 0.000 0.990 133 T CB 1.977 70.536 68.868 -0.515 0.000 0.991 133 T HN -0.117 nan 8.240 nan 0.000 0.440 134 L N 5.759 126.567 121.223 -0.692 0.000 2.333 134 L HA 0.931 5.270 4.340 -0.000 0.000 0.280 134 L C -1.580 175.232 176.870 -0.097 0.000 1.004 134 L CA -0.096 54.364 54.840 -0.634 0.000 0.820 134 L CB 0.857 42.216 42.059 -1.167 0.000 1.247 134 L HN 0.807 nan 8.230 nan 0.000 0.416 135 W N 2.397 123.618 121.300 -0.132 0.000 2.959 135 W HA 0.460 5.120 4.660 -0.000 0.000 0.358 135 W C -0.063 176.456 176.519 0.000 0.000 1.228 135 W CA -0.501 56.823 57.345 -0.035 0.000 1.183 135 W CB 0.186 29.622 29.460 -0.040 0.000 1.467 135 W HN 0.493 nan 8.180 nan 0.000 0.578 136 T N -0.471 114.117 114.554 0.056 0.000 3.129 136 T HA 0.454 4.804 4.350 -0.000 0.000 0.251 136 T C 0.951 175.406 174.700 -0.408 0.000 1.117 136 T CA 0.777 62.814 62.100 -0.105 0.000 1.034 136 T CB -0.840 67.994 68.868 -0.057 0.000 0.968 136 T HN 1.994 nan 8.240 nan 0.000 0.526 137 G N 1.327 109.452 108.800 -1.126 0.000 2.787 137 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.685 137 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.685 137 G C -0.565 173.729 174.900 -1.010 0.000 1.437 137 G CA -0.640 43.624 45.100 -1.392 0.000 0.872 137 G HN 0.602 nan 8.290 nan 0.000 0.566 138 I N 0.737 120.784 120.570 -0.872 0.000 2.441 138 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 138 I C 0.960 176.916 176.117 -0.269 0.000 1.049 138 I CA -0.129 60.887 61.300 -0.474 0.000 1.381 138 I CB 1.307 39.112 38.000 -0.326 0.000 1.409 138 I HN 0.766 nan 8.210 nan 0.000 0.523 139 K N 4.153 124.447 120.400 -0.178 0.000 3.653 139 K HA -0.131 4.188 4.320 -0.000 0.000 0.275 139 K C -2.297 174.233 176.600 -0.117 0.000 0.962 139 K CA 0.022 56.241 56.287 -0.112 0.000 0.773 139 K CB -1.084 31.365 32.500 -0.085 0.000 1.463 139 K HN 0.424 nan 8.250 nan 0.000 0.450 140 P HA 0.275 nan 4.420 nan 0.000 0.274 140 P C -2.392 174.864 177.300 -0.073 0.000 1.256 140 P CA -1.166 61.870 63.100 -0.108 0.000 0.795 140 P CB 0.418 32.053 31.700 -0.110 0.000 1.038 141 P HA 0.277 nan 4.420 nan 0.000 0.277 141 P C -2.583 174.692 177.300 -0.042 0.000 1.271 141 P CA -2.006 61.067 63.100 -0.045 0.000 0.795 141 P CB -1.322 30.356 31.700 -0.037 0.000 1.101 142 P HA -0.038 nan 4.420 nan 0.000 0.255 142 P C 0.270 177.553 177.300 -0.028 0.000 1.173 142 P CA 0.800 63.879 63.100 -0.036 0.000 0.780 142 P CB -0.489 31.192 31.700 -0.032 0.000 0.758 143 N N 1.802 120.486 118.700 -0.027 0.000 2.143 143 N HA 0.079 4.819 4.740 -0.000 0.000 0.222 143 N C -0.372 175.135 175.510 -0.005 0.000 1.264 143 N CA -0.258 52.782 53.050 -0.015 0.000 0.897 143 N CB -0.323 38.153 38.487 -0.018 0.000 1.092 143 N HN 0.381 nan 8.380 nan 0.000 0.516 144 C N -1.625 117.669 119.300 -0.009 0.000 3.291 144 C HA 0.665 5.125 4.460 -0.000 0.000 0.316 144 C C -1.587 173.400 174.990 -0.005 0.000 1.391 144 C CA -0.884 58.135 59.018 0.002 0.000 1.394 144 C CB 1.386 29.134 27.740 0.013 0.000 1.744 144 C HN 0.237 nan 8.230 nan 0.000 0.461 145 Q N 1.054 120.858 119.800 0.007 0.000 2.401 145 Q HA 0.483 4.823 4.340 -0.000 0.000 0.260 145 Q C 0.205 176.210 176.000 0.010 0.000 1.034 145 Q CA -0.285 55.520 55.803 0.003 0.000 0.737 145 Q CB 1.869 30.613 28.738 0.009 0.000 1.227 145 Q HN 0.772 nan 8.270 nan 0.000 0.488 146 I N 0.665 121.231 120.570 -0.006 0.000 2.731 146 I HA 0.014 4.184 4.170 -0.000 0.000 0.260 146 I C 0.529 176.647 176.117 0.001 0.000 1.138 146 I CA 0.432 61.731 61.300 -0.002 0.000 1.461 146 I CB 0.774 38.750 38.000 -0.040 0.000 1.128 146 I HN 0.267 nan 8.210 nan 0.000 0.438 147 V N 1.602 121.509 119.914 -0.011 0.000 2.583 147 V HA -0.018 4.101 4.120 -0.000 0.000 0.287 147 V C 1.263 177.359 176.094 0.005 0.000 1.051 147 V CA 0.105 62.401 62.300 -0.006 0.000 1.010 147 V CB 1.554 33.367 31.823 -0.016 0.000 0.988 147 V HN 0.245 nan 8.190 nan 0.000 0.478 148 E N 4.096 124.302 120.200 0.011 0.000 2.077 148 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 148 E C 1.312 177.918 176.600 0.010 0.000 0.989 148 E CA 1.998 58.408 56.400 0.016 0.000 0.800 148 E CB -0.081 29.630 29.700 0.019 0.000 0.746 148 E HN 0.912 nan 8.360 nan 0.000 0.452 149 N N -0.669 118.035 118.700 0.005 0.000 2.455 149 N HA 0.029 4.769 4.740 -0.000 0.000 0.258 149 N C -0.508 175.001 175.510 -0.001 0.000 1.158 149 N CA -0.151 52.901 53.050 0.003 0.000 0.893 149 N CB 0.753 39.241 38.487 0.002 0.000 1.173 149 N HN -0.108 nan 8.380 nan 0.000 0.503 150 T N -0.747 113.806 114.554 -0.001 0.000 2.902 150 T HA 0.134 4.484 4.350 -0.000 0.000 0.283 150 T C 0.398 175.096 174.700 -0.004 0.000 1.009 150 T CA -0.636 61.461 62.100 -0.005 0.000 1.051 150 T CB 1.239 70.102 68.868 -0.010 0.000 0.999 150 T HN 0.124 nan 8.240 nan 0.000 0.474 151 D N 2.077 122.473 120.400 -0.006 0.000 2.240 151 D HA 0.088 4.727 4.640 -0.000 0.000 0.206 151 D C 0.496 176.793 176.300 -0.006 0.000 0.963 151 D CA 0.737 54.734 54.000 -0.005 0.000 0.863 151 D CB 0.222 41.019 40.800 -0.005 0.000 0.973 151 D HN 0.530 nan 8.370 nan 0.000 0.501 152 T N 1.326 115.874 114.554 -0.010 0.000 2.885 152 T HA 0.279 4.629 4.350 -0.000 0.000 0.285 152 T C 0.025 174.716 174.700 -0.014 0.000 1.019 152 T CA -0.914 61.179 62.100 -0.012 0.000 1.010 152 T CB 1.565 70.424 68.868 -0.015 0.000 1.022 152 T HN -0.179 nan 8.240 nan 0.000 0.466 153 N N 3.269 121.960 118.700 -0.015 0.000 2.359 153 N HA 0.057 4.797 4.740 -0.000 0.000 0.261 153 N C 0.327 175.820 175.510 -0.028 0.000 1.267 153 N CA 0.062 53.101 53.050 -0.018 0.000 0.864 153 N CB 0.402 38.878 38.487 -0.018 0.000 1.063 153 N HN 0.752 nan 8.380 nan 0.000 0.474 154 D N -0.606 119.774 120.400 -0.035 0.000 2.479 154 D HA 0.239 4.879 4.640 -0.000 0.000 0.218 154 D C 0.338 176.597 176.300 -0.068 0.000 1.177 154 D CA -0.517 53.454 54.000 -0.049 0.000 0.830 154 D CB 0.059 40.830 40.800 -0.048 0.000 1.014 154 D HN 0.416 nan 8.370 nan 0.000 0.503 155 G N -0.304 108.457 108.800 -0.064 0.000 2.733 155 G HA2 0.501 4.460 3.960 -0.000 0.000 0.297 155 G HA3 0.501 4.460 3.960 -0.000 0.000 0.297 155 G C -1.378 173.479 174.900 -0.072 0.000 1.422 155 G CA -1.106 43.942 45.100 -0.086 0.000 0.942 155 G HN -0.025 nan 8.290 nan 0.000 0.510 156 K N 1.141 121.491 120.400 -0.083 0.000 2.334 156 K HA 0.386 4.705 4.320 -0.000 0.000 0.265 156 K C -0.800 175.755 176.600 -0.075 0.000 1.039 156 K CA -0.637 55.608 56.287 -0.069 0.000 0.920 156 K CB 2.120 34.581 32.500 -0.065 0.000 1.160 156 K HN 0.292 nan 8.250 nan 0.000 0.451 157 L N 2.740 123.932 121.223 -0.052 0.000 2.265 157 L HA 0.256 4.596 4.340 -0.000 0.000 0.288 157 L C -0.643 176.220 176.870 -0.012 0.000 1.058 157 L CA 0.377 55.193 54.840 -0.039 0.000 0.809 157 L CB 1.329 43.383 42.059 -0.009 0.000 1.179 157 L HN 0.468 nan 8.230 nan 0.000 0.429 158 T N 6.784 121.348 114.554 0.016 0.000 2.743 158 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 158 T C -0.853 173.945 174.700 0.163 0.000 0.972 158 T CA -0.119 62.024 62.100 0.072 0.000 0.967 158 T CB 0.645 69.585 68.868 0.120 0.000 0.926 158 T HN 0.466 nan 8.240 nan 0.000 0.459 159 L N 5.440 126.767 121.223 0.172 0.000 2.409 159 L HA 0.726 5.066 4.340 -0.000 0.000 0.272 159 L C -1.346 175.713 176.870 0.314 0.000 0.980 159 L CA -0.613 54.386 54.840 0.265 0.000 0.826 159 L CB 1.783 43.984 42.059 0.237 0.000 1.268 159 L HN 0.414 nan 8.230 nan 0.000 0.407 160 V N 6.125 126.251 119.914 0.354 0.000 2.487 160 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 160 V C -0.398 175.810 176.094 0.190 0.000 1.028 160 V CA -0.550 61.927 62.300 0.295 0.000 0.860 160 V CB 1.656 33.613 31.823 0.223 0.000 0.991 160 V HN 0.603 nan 8.190 nan 0.000 0.427 161 L N 5.148 126.446 121.223 0.124 0.000 2.333 161 L HA 0.729 5.068 4.340 -0.000 0.000 0.280 161 L C -0.851 176.074 176.870 0.092 0.000 1.004 161 L CA -0.742 54.150 54.840 0.086 0.000 0.820 161 L CB 2.088 44.239 42.059 0.152 0.000 1.247 161 L HN 0.368 nan 8.230 nan 0.000 0.416 162 V N 3.038 122.984 119.914 0.053 0.000 2.487 162 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 162 V C 0.038 176.136 176.094 0.006 0.000 1.028 162 V CA -1.001 61.335 62.300 0.060 0.000 0.860 162 V CB 2.028 33.825 31.823 -0.043 0.000 0.991 162 V HN 0.627 nan 8.190 nan 0.000 0.427 163 K N 3.521 123.916 120.400 -0.009 0.000 2.412 163 K HA 0.176 4.496 4.320 -0.000 0.000 0.284 163 K C -0.239 176.279 176.600 -0.136 0.000 1.046 163 K CA 0.106 56.280 56.287 -0.188 0.000 0.999 163 K CB 0.205 32.490 32.500 -0.358 0.000 0.941 163 K HN 0.555 nan 8.250 nan 0.000 0.474 164 N N 2.510 121.129 118.700 -0.136 0.000 2.690 164 N HA 0.182 4.922 4.740 -0.000 0.000 0.255 164 N C 0.122 175.575 175.510 -0.095 0.000 1.195 164 N CA 0.658 53.643 53.050 -0.108 0.000 0.790 164 N CB 0.886 39.310 38.487 -0.104 0.000 1.216 164 N HN 0.765 nan 8.380 nan 0.000 0.528 165 G N 2.525 111.272 108.800 -0.089 0.000 2.651 165 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.315 165 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.315 165 G C 0.964 175.817 174.900 -0.077 0.000 1.258 165 G CA 0.435 45.490 45.100 -0.075 0.000 1.002 165 G HN 0.787 nan 8.290 nan 0.000 0.551 166 G N -0.099 108.667 108.800 -0.055 0.000 2.920 166 G HA2 0.468 4.427 3.960 -0.000 0.000 0.208 166 G HA3 0.468 4.427 3.960 -0.000 0.000 0.208 166 G C 0.617 175.499 174.900 -0.031 0.000 1.159 166 G CA 1.021 46.096 45.100 -0.041 0.000 0.784 166 G HN 0.723 nan 8.290 nan 0.000 0.535 167 L N -0.633 120.557 121.223 -0.055 0.000 2.303 167 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 167 L C -0.407 176.366 176.870 -0.161 0.000 1.011 167 L CA -1.275 53.520 54.840 -0.075 0.000 0.818 167 L CB 2.143 44.163 42.059 -0.066 0.000 1.326 167 L HN -0.289 nan 8.230 nan 0.000 0.435 168 V N 0.894 120.627 119.914 -0.302 0.000 2.481 168 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 168 V C -0.353 175.499 176.094 -0.404 0.000 1.042 168 V CA -0.581 61.485 62.300 -0.391 0.000 0.928 168 V CB 1.507 32.959 31.823 -0.618 0.000 0.986 168 V HN 0.629 nan 8.190 nan 0.000 0.462 169 N N 3.144 121.674 118.700 -0.284 0.000 2.434 169 N HA 0.583 5.323 4.740 -0.000 0.000 0.272 169 N C 0.105 175.380 175.510 -0.391 0.000 1.040 169 N CA 0.056 52.925 53.050 -0.301 0.000 0.956 169 N CB 1.851 40.224 38.487 -0.190 0.000 1.108 169 N HN 0.867 nan 8.380 nan 0.000 0.481 170 G N 0.528 108.886 108.800 -0.736 0.000 2.453 170 G HA2 0.540 4.500 3.960 -0.000 0.000 0.323 170 G HA3 0.540 4.500 3.960 -0.000 0.000 0.323 170 G C -1.877 172.678 174.900 -0.576 0.000 1.198 170 G CA -0.272 44.164 45.100 -1.108 0.000 0.959 170 G HN 0.430 nan 8.290 nan 0.000 0.482 171 Y N 0.939 121.128 120.300 -0.184 0.000 2.358 171 Y HA 0.569 5.119 4.550 -0.000 0.000 0.324 171 Y C -1.648 174.420 175.900 0.280 0.000 1.123 171 Y CA -1.099 57.096 58.100 0.157 0.000 1.067 171 Y CB 1.866 40.430 38.460 0.173 0.000 1.230 171 Y HN 0.645 nan 8.280 nan 0.000 0.429 172 V N 6.563 126.589 119.914 0.187 0.000 2.686 172 V HA 0.895 5.015 4.120 -0.000 0.000 0.306 172 V C -1.493 174.637 176.094 0.061 0.000 1.065 172 V CA 0.323 62.737 62.300 0.190 0.000 0.894 172 V CB 1.909 33.818 31.823 0.143 0.000 1.004 172 V HN 1.031 nan 8.190 nan 0.000 0.424 173 S N 6.347 122.092 115.700 0.074 0.000 2.579 173 S HA 0.885 5.355 4.470 -0.000 0.000 0.272 173 S C -1.586 172.974 174.600 -0.066 0.000 1.141 173 S CA -0.803 57.408 58.200 0.018 0.000 0.843 173 S CB 1.962 65.163 63.200 0.001 0.000 1.122 173 S HN 1.266 nan 8.310 nan 0.000 0.468 174 L N 1.332 122.427 121.223 -0.214 0.000 2.431 174 L HA 0.856 5.196 4.340 -0.000 0.000 0.266 174 L C -1.725 174.999 176.870 -0.243 0.000 0.978 174 L CA -0.461 54.190 54.840 -0.316 0.000 0.822 174 L CB 2.093 43.736 42.059 -0.694 0.000 1.310 174 L HN 0.749 nan 8.230 nan 0.000 0.409 175 V N 3.645 123.450 119.914 -0.181 0.000 2.588 175 V HA 0.756 4.876 4.120 -0.000 0.000 0.304 175 V C 0.506 176.509 176.094 -0.153 0.000 1.042 175 V CA -0.408 61.808 62.300 -0.140 0.000 0.877 175 V CB 1.596 33.369 31.823 -0.084 0.000 0.996 175 V HN 0.917 nan 8.190 nan 0.000 0.425 176 G N 2.364 111.064 108.800 -0.166 0.000 2.415 176 G HA2 0.478 4.438 3.960 -0.000 0.000 0.269 176 G HA3 0.478 4.438 3.960 -0.000 0.000 0.269 176 G C 0.410 175.242 174.900 -0.114 0.000 1.209 176 G CA -0.134 44.865 45.100 -0.167 0.000 0.835 176 G HN 0.519 nan 8.290 nan 0.000 0.534 177 V N 1.370 121.225 119.914 -0.098 0.000 2.854 177 V HA 0.088 4.208 4.120 -0.000 0.000 0.236 177 V C 1.764 177.820 176.094 -0.063 0.000 1.157 177 V CA 1.209 63.467 62.300 -0.071 0.000 1.187 177 V CB -0.027 31.760 31.823 -0.059 0.000 0.949 177 V HN 0.837 nan 8.190 nan 0.000 0.488 178 S N 0.352 116.013 115.700 -0.066 0.000 2.614 178 S HA 0.072 4.542 4.470 -0.000 0.000 0.265 178 S C 0.733 175.297 174.600 -0.060 0.000 1.303 178 S CA -0.120 58.047 58.200 -0.055 0.000 1.000 178 S CB 0.917 64.087 63.200 -0.049 0.000 0.935 178 S HN 0.328 nan 8.310 nan 0.000 0.551 179 D N 1.444 121.817 120.400 -0.046 0.000 2.144 179 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 179 D C 1.933 178.202 176.300 -0.052 0.000 0.984 179 D CA 1.677 55.651 54.000 -0.043 0.000 0.834 179 D CB -0.744 40.039 40.800 -0.028 0.000 0.955 179 D HN 0.731 nan 8.370 nan 0.000 0.465 180 T N 0.070 114.594 114.554 -0.051 0.000 2.708 180 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 180 T C 2.258 176.907 174.700 -0.085 0.000 1.037 180 T CA 0.803 62.870 62.100 -0.054 0.000 1.146 180 T CB -0.431 68.411 68.868 -0.043 0.000 0.865 180 T HN -0.025 nan 8.240 nan 0.000 0.435 181 V N 2.664 122.515 119.914 -0.106 0.000 2.287 181 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 181 V C 1.957 177.916 176.094 -0.226 0.000 1.053 181 V CA 1.482 63.682 62.300 -0.166 0.000 1.027 181 V CB -0.561 31.162 31.823 -0.166 0.000 0.646 181 V HN 0.475 nan 8.190 nan 0.000 0.447 182 N N -0.203 118.396 118.700 -0.169 0.000 2.434 182 N HA -0.006 4.734 4.740 -0.000 0.000 0.196 182 N C 1.334 176.773 175.510 -0.119 0.000 1.183 182 N CA 0.438 53.388 53.050 -0.167 0.000 0.849 182 N CB 0.340 38.767 38.487 -0.101 0.000 0.992 182 N HN 0.628 nan 8.380 nan 0.000 0.460 183 Q N -0.836 118.898 119.800 -0.109 0.000 2.164 183 Q HA 0.313 4.652 4.340 -0.000 0.000 0.226 183 Q C 1.503 177.475 176.000 -0.046 0.000 0.813 183 Q CA -0.180 55.591 55.803 -0.053 0.000 0.978 183 Q CB 0.540 29.261 28.738 -0.028 0.000 1.149 183 Q HN 0.281 nan 8.270 nan 0.000 0.489 184 M N -0.218 119.312 119.600 -0.118 0.000 2.159 184 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 184 M C 0.588 176.960 176.300 0.121 0.000 1.063 184 M CA 1.416 56.679 55.300 -0.062 0.000 1.110 184 M CB -0.016 32.480 32.600 -0.174 0.000 1.374 184 M HN 0.155 nan 8.290 nan 0.000 0.411 185 F N 0.016 119.882 119.950 -0.140 0.000 2.754 185 F HA 0.043 4.570 4.527 -0.000 0.000 0.303 185 F C 2.124 177.883 175.800 -0.069 0.000 1.196 185 F CA 0.476 58.379 58.000 -0.163 0.000 1.416 185 F CB -1.688 37.096 39.000 -0.361 0.000 1.092 185 F HN 0.057 nan 8.300 nan 0.000 0.541 186 T N -0.413 114.221 114.554 0.133 0.000 3.113 186 T HA 0.024 4.374 4.350 -0.000 0.000 0.256 186 T C 0.973 175.714 174.700 0.068 0.000 1.131 186 T CA 0.598 62.752 62.100 0.089 0.000 1.074 186 T CB 0.060 68.961 68.868 0.055 0.000 0.944 186 T HN 0.238 nan 8.240 nan 0.000 0.516 187 Q N 0.345 120.188 119.800 0.072 0.000 2.378 187 Q HA 0.347 4.687 4.340 -0.000 0.000 0.276 187 Q C 0.747 176.763 176.000 0.026 0.000 1.083 187 Q CA -0.693 55.137 55.803 0.045 0.000 0.856 187 Q CB 1.495 30.258 28.738 0.040 0.000 1.383 187 Q HN 0.255 nan 8.270 nan 0.000 0.458 188 K N -1.054 119.351 120.400 0.008 0.000 2.365 188 K HA 0.052 4.371 4.320 -0.000 0.000 0.197 188 K C 0.616 177.198 176.600 -0.030 0.000 1.042 188 K CA 0.504 56.782 56.287 -0.015 0.000 0.987 188 K CB 0.274 32.769 32.500 -0.009 0.000 0.779 188 K HN 0.410 nan 8.250 nan 0.000 0.484 189 S N -0.012 115.684 115.700 -0.007 0.000 2.570 189 S HA 0.816 5.286 4.470 -0.000 0.000 0.286 189 S C -0.828 173.792 174.600 0.034 0.000 1.099 189 S CA -0.508 57.690 58.200 -0.004 0.000 0.913 189 S CB 2.342 65.541 63.200 -0.001 0.000 1.085 189 S HN 0.371 nan 8.310 nan 0.000 0.480 190 A N 0.784 123.636 122.820 0.053 0.000 2.597 190 A HA 0.818 5.137 4.320 -0.000 0.000 0.292 190 A C -0.686 176.967 177.584 0.115 0.000 1.057 190 A CA -0.524 51.577 52.037 0.107 0.000 0.674 190 A CB 1.283 20.415 19.000 0.220 0.000 1.278 190 A HN 1.310 nan 8.150 nan 0.000 0.416 191 T N 0.912 115.532 114.554 0.110 0.000 3.071 191 T HA 0.633 4.983 4.350 -0.000 0.000 0.311 191 T C -1.582 173.193 174.700 0.124 0.000 1.042 191 T CA -0.202 61.968 62.100 0.117 0.000 1.028 191 T CB 0.300 69.215 68.868 0.078 0.000 1.068 191 T HN 0.614 nan 8.240 nan 0.000 0.451 192 I N 4.242 124.926 120.570 0.190 0.000 2.436 192 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 192 I C -0.290 175.998 176.117 0.284 0.000 1.010 192 I CA -0.683 60.737 61.300 0.200 0.000 1.098 192 I CB 2.103 40.205 38.000 0.170 0.000 1.266 192 I HN 0.493 nan 8.210 nan 0.000 0.434 193 Q N 7.117 127.036 119.800 0.197 0.000 2.310 193 Q HA 0.594 4.934 4.340 -0.000 0.000 0.270 193 Q C -1.835 174.267 176.000 0.171 0.000 1.025 193 Q CA -0.673 55.233 55.803 0.172 0.000 0.772 193 Q CB 2.038 30.834 28.738 0.097 0.000 1.253 193 Q HN 0.614 nan 8.270 nan 0.000 0.450 194 L N 4.137 125.494 121.223 0.223 0.000 2.305 194 L HA 0.602 4.942 4.340 -0.000 0.000 0.284 194 L C -0.422 176.506 176.870 0.097 0.000 1.013 194 L CA -0.654 54.304 54.840 0.197 0.000 0.819 194 L CB 1.589 43.840 42.059 0.319 0.000 1.227 194 L HN 0.472 nan 8.230 nan 0.000 0.417 195 R N 4.691 125.185 120.500 -0.010 0.000 2.295 195 R HA 0.648 4.988 4.340 -0.000 0.000 0.324 195 R C -1.103 175.004 176.300 -0.321 0.000 0.968 195 R CA -0.588 55.379 56.100 -0.223 0.000 0.837 195 R CB 1.550 31.717 30.300 -0.222 0.000 1.133 195 R HN 0.499 nan 8.270 nan 0.000 0.450 196 L N 4.135 125.114 121.223 -0.406 0.000 2.313 196 L HA 0.510 4.849 4.340 -0.000 0.000 0.283 196 L C -0.915 175.570 176.870 -0.641 0.000 1.013 196 L CA -0.973 53.617 54.840 -0.415 0.000 0.816 196 L CB 0.774 42.748 42.059 -0.142 0.000 1.236 196 L HN 0.499 nan 8.230 nan 0.000 0.419 197 Y N 2.246 122.339 120.300 -0.346 0.000 2.429 197 Y HA 0.624 5.174 4.550 -0.000 0.000 0.342 197 Y C -0.421 175.230 175.900 -0.415 0.000 1.004 197 Y CA -0.637 57.347 58.100 -0.192 0.000 1.075 197 Y CB 1.984 40.405 38.460 -0.066 0.000 1.214 197 Y HN 0.281 nan 8.280 nan 0.000 0.455 198 F N 1.290 121.430 119.950 0.318 0.000 2.551 198 F HA 0.361 4.888 4.527 -0.000 0.000 0.316 198 F C -0.022 175.935 175.800 0.261 0.000 1.089 198 F CA -1.289 56.877 58.000 0.275 0.000 0.915 198 F CB 1.429 40.612 39.000 0.304 0.000 1.186 198 F HN 0.517 nan 8.300 nan 0.000 0.456 199 D N -0.478 120.143 120.400 0.369 0.000 2.398 199 D HA 0.107 4.747 4.640 -0.000 0.000 0.264 199 D C 1.162 177.648 176.300 0.309 0.000 1.263 199 D CA -0.154 53.992 54.000 0.244 0.000 1.037 199 D CB 0.160 41.057 40.800 0.162 0.000 1.101 199 D HN 0.421 nan 8.370 nan 0.000 0.551 200 S N -1.641 114.177 115.700 0.197 0.000 2.507 200 S HA -0.080 4.389 4.470 -0.000 0.000 0.235 200 S C 1.459 176.231 174.600 0.287 0.000 0.988 200 S CA 0.444 58.776 58.200 0.220 0.000 0.944 200 S CB -0.476 62.786 63.200 0.103 0.000 0.762 200 S HN 0.346 nan 8.310 nan 0.000 0.526 201 S N 0.367 116.210 115.700 0.238 0.000 2.556 201 S HA 0.462 4.932 4.470 -0.000 0.000 0.216 201 S C 1.335 176.056 174.600 0.201 0.000 0.970 201 S CA 0.300 58.616 58.200 0.193 0.000 0.912 201 S CB 0.083 63.370 63.200 0.145 0.000 0.790 201 S HN 1.021 nan 8.310 nan 0.000 0.504 202 G N 2.281 111.248 108.800 0.278 0.000 2.136 202 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 202 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 202 G C -0.309 174.785 174.900 0.322 0.000 0.989 202 G CA -0.426 44.790 45.100 0.193 0.000 0.682 202 G HN 0.440 nan 8.290 nan 0.000 0.522 203 N N -0.035 118.883 118.700 0.364 0.000 2.456 203 N HA 0.474 5.214 4.740 -0.000 0.000 0.288 203 N C 0.238 175.968 175.510 0.367 0.000 1.059 203 N CA -0.627 52.627 53.050 0.340 0.000 0.946 203 N CB 1.766 40.374 38.487 0.202 0.000 1.150 203 N HN 0.264 nan 8.380 nan 0.000 0.479 204 L N 2.120 123.503 121.223 0.267 0.000 2.540 204 L HA 0.077 4.417 4.340 -0.000 0.000 0.276 204 L C -0.334 176.527 176.870 -0.015 0.000 1.212 204 L CA 0.354 55.166 54.840 -0.046 0.000 0.893 204 L CB 0.080 42.111 42.059 -0.046 0.000 1.138 204 L HN 0.393 nan 8.230 nan 0.000 0.491 205 L N 6.482 127.666 121.223 -0.064 0.000 2.334 205 L HA 0.163 4.503 4.340 -0.000 0.000 0.286 205 L C 1.418 178.288 176.870 -0.000 0.000 1.108 205 L CA -0.174 54.668 54.840 0.003 0.000 0.875 205 L CB 0.433 42.511 42.059 0.031 0.000 1.246 205 L HN 0.781 nan 8.230 nan 0.000 0.439 206 T N 0.366 114.923 114.554 0.006 0.000 2.821 206 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 206 T C 1.269 175.979 174.700 0.017 0.000 1.046 206 T CA 1.356 63.461 62.100 0.008 0.000 1.139 206 T CB 0.018 68.894 68.868 0.014 0.000 0.871 206 T HN 0.570 nan 8.240 nan 0.000 0.454 207 D N 0.977 121.386 120.400 0.014 0.000 2.117 207 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 207 D C 2.149 178.462 176.300 0.021 0.000 0.982 207 D CA 1.061 55.068 54.000 0.012 0.000 0.828 207 D CB -0.170 40.630 40.800 -0.000 0.000 0.967 207 D HN 0.422 nan 8.370 nan 0.000 0.464 208 E N -0.003 120.215 120.200 0.029 0.000 2.299 208 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 208 E C 0.421 177.139 176.600 0.196 0.000 0.998 208 E CA 0.202 56.631 56.400 0.050 0.000 0.851 208 E CB 0.290 29.947 29.700 -0.073 0.000 0.795 208 E HN -0.032 nan 8.360 nan 0.000 0.492 209 S N 0.271 116.067 115.700 0.159 0.000 2.646 209 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 209 S C 0.570 175.210 174.600 0.065 0.000 1.222 209 S CA -0.628 57.645 58.200 0.121 0.000 1.014 209 S CB 1.113 64.313 63.200 0.000 0.000 0.991 209 S HN 0.127 nan 8.310 nan 0.000 0.533 210 N N 0.068 118.795 118.700 0.045 0.000 2.300 210 N HA 0.044 4.784 4.740 -0.000 0.000 0.179 210 N C 0.086 175.619 175.510 0.037 0.000 1.016 210 N CA 0.220 53.298 53.050 0.046 0.000 0.876 210 N CB -0.084 38.439 38.487 0.060 0.000 0.979 210 N HN 0.365 nan 8.380 nan 0.000 0.432 211 L N 1.407 122.649 121.223 0.033 0.000 2.418 211 L HA 0.102 4.441 4.340 -0.000 0.000 0.274 211 L C 0.526 177.405 176.870 0.016 0.000 1.135 211 L CA 0.396 55.255 54.840 0.031 0.000 0.870 211 L CB 0.684 42.770 42.059 0.045 0.000 1.154 211 L HN -0.070 nan 8.230 nan 0.000 0.462 212 K N 5.703 126.113 120.400 0.016 0.000 2.358 212 K HA 0.379 4.699 4.320 -0.000 0.000 0.200 212 K C -0.316 176.292 176.600 0.014 0.000 1.030 212 K CA 0.331 56.626 56.287 0.013 0.000 1.097 212 K CB 0.337 32.843 32.500 0.010 0.000 0.862 212 K HN 0.527 nan 8.250 nan 0.000 0.534 213 I N 2.959 123.540 120.570 0.019 0.000 2.418 213 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 213 I C -2.468 173.673 176.117 0.041 0.000 1.008 213 I CA -2.445 58.869 61.300 0.023 0.000 1.104 213 I CB 2.001 40.008 38.000 0.012 0.000 1.264 213 I HN -0.256 nan 8.210 nan 0.000 0.438 214 P HA 0.136 nan 4.420 nan 0.000 0.267 214 P C -0.358 177.002 177.300 0.100 0.000 1.200 214 P CA -0.113 63.034 63.100 0.079 0.000 0.772 214 P CB 0.492 32.238 31.700 0.076 0.000 0.855 215 L N 2.370 123.681 121.223 0.146 0.000 2.476 215 L HA 0.311 4.651 4.340 -0.000 0.000 0.264 215 L C 1.166 178.116 176.870 0.132 0.000 1.224 215 L CA 0.210 55.144 54.840 0.157 0.000 0.821 215 L CB -0.075 42.099 42.059 0.192 0.000 1.101 215 L HN 0.502 nan 8.230 nan 0.000 0.488 216 K N -0.264 120.235 120.400 0.165 0.000 2.533 216 K HA 0.435 4.754 4.320 -0.000 0.000 0.272 216 K C -1.401 175.266 176.600 0.113 0.000 0.985 216 K CA -1.029 55.341 56.287 0.139 0.000 0.876 216 K CB 1.324 33.922 32.500 0.164 0.000 1.452 216 K HN 0.297 nan 8.250 nan 0.000 0.439 217 N N 1.170 119.880 118.700 0.016 0.000 2.445 217 N HA 0.046 4.786 4.740 -0.000 0.000 0.264 217 N C 0.365 175.804 175.510 -0.119 0.000 1.227 217 N CA -0.295 52.686 53.050 -0.115 0.000 0.963 217 N CB 1.508 39.954 38.487 -0.068 0.000 1.188 217 N HN 0.691 nan 8.380 nan 0.000 0.491 218 K N 0.119 120.286 120.400 -0.388 0.000 2.116 218 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 218 K C 0.809 177.344 176.600 -0.107 0.000 1.052 218 K CA 0.893 56.923 56.287 -0.427 0.000 0.952 218 K CB 0.090 32.092 32.500 -0.830 0.000 0.729 218 K HN 0.560 nan 8.250 nan 0.000 0.446 219 S N -0.377 115.263 115.700 -0.101 0.000 2.561 219 S HA 0.298 4.768 4.470 -0.000 0.000 0.245 219 S C 0.528 175.125 174.600 -0.005 0.000 1.001 219 S CA -0.302 57.876 58.200 -0.038 0.000 1.002 219 S CB 0.239 63.410 63.200 -0.049 0.000 0.805 219 S HN 0.365 nan 8.310 nan 0.000 0.458 230 S N 0.666 116.461 115.700 0.157 0.000 2.595 230 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 230 S C 1.713 176.417 174.600 0.173 0.000 0.974 230 S CA 0.732 59.075 58.200 0.238 0.000 0.942 230 S CB -0.244 63.030 63.200 0.122 0.000 0.766 230 S HN 0.673 nan 8.310 nan 0.000 0.536 231 K N 1.950 122.393 120.400 0.071 0.000 2.160 231 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 231 K C 1.907 178.438 176.600 -0.116 0.000 1.047 231 K CA 1.309 57.568 56.287 -0.048 0.000 0.930 231 K CB -0.281 32.238 32.500 0.031 0.000 0.720 231 K HN 0.386 nan 8.250 nan 0.000 0.450 232 A N -0.304 122.466 122.820 -0.083 0.000 2.209 232 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 232 A C 1.269 178.659 177.584 -0.323 0.000 1.158 232 A CA 0.566 52.473 52.037 -0.217 0.000 0.742 232 A CB -0.355 18.469 19.000 -0.295 0.000 0.790 232 A HN 0.331 nan 8.150 nan 0.000 0.472 233 F N -0.898 118.981 119.950 -0.118 0.000 2.749 233 F HA 0.248 4.775 4.527 -0.000 0.000 0.300 233 F C 1.051 176.811 175.800 -0.067 0.000 1.103 233 F CA -0.035 57.912 58.000 -0.087 0.000 1.342 233 F CB 0.086 39.033 39.000 -0.088 0.000 1.098 233 F HN 0.047 nan 8.300 nan 0.000 0.586 234 M N 2.187 121.727 119.600 -0.099 0.000 2.241 234 M HA 0.216 4.696 4.480 -0.000 0.000 0.335 234 M C -2.325 173.927 176.300 -0.080 0.000 1.122 234 M CA -2.208 52.902 55.300 -0.317 0.000 1.164 234 M CB -0.116 31.860 32.600 -1.040 0.000 1.459 234 M HN -0.261 nan 8.290 nan 0.000 0.461 235 P HA 0.019 nan 4.420 nan 0.000 0.267 235 P C -0.190 177.184 177.300 0.122 0.000 1.205 235 P CA -0.044 62.929 63.100 -0.211 0.000 0.765 235 P CB 0.307 31.635 31.700 -0.620 0.000 0.828 236 S N 2.611 118.454 115.700 0.239 0.000 2.537 236 S HA 0.017 4.487 4.470 -0.000 0.000 0.286 236 S C 1.335 176.010 174.600 0.125 0.000 1.299 236 S CA 0.120 58.411 58.200 0.153 0.000 1.067 236 S CB -0.393 62.835 63.200 0.047 0.000 0.864 236 S HN 0.430 nan 8.310 nan 0.000 0.494 237 T N 4.593 119.239 114.554 0.152 0.000 3.055 237 T HA -0.016 4.333 4.350 -0.000 0.000 0.265 237 T C 1.712 176.419 174.700 0.013 0.000 1.111 237 T CA 1.438 63.593 62.100 0.091 0.000 1.118 237 T CB -0.219 68.742 68.868 0.154 0.000 0.909 237 T HN 0.770 nan 8.240 nan 0.000 0.501 238 T N 1.566 116.112 114.554 -0.013 0.000 2.809 238 T HA 0.107 4.457 4.350 -0.000 0.000 0.260 238 T C 2.401 177.009 174.700 -0.152 0.000 1.039 238 T CA 0.975 63.041 62.100 -0.057 0.000 1.141 238 T CB -0.327 68.515 68.868 -0.044 0.000 0.869 238 T HN 0.375 nan 8.240 nan 0.000 0.437 239 A N 0.621 123.267 122.820 -0.291 0.000 1.929 239 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 239 A C 0.244 177.379 177.584 -0.748 0.000 1.176 239 A CA 0.784 52.462 52.037 -0.598 0.000 0.628 239 A CB -0.371 18.087 19.000 -0.905 0.000 0.816 239 A HN 0.596 nan 8.150 nan 0.000 0.444 240 Y N 0.182 120.428 120.300 -0.091 0.000 2.787 240 Y HA 0.382 4.932 4.550 -0.000 0.000 0.352 240 Y C -2.736 173.025 175.900 -0.232 0.000 1.027 240 Y CA -3.766 54.234 58.100 -0.167 0.000 1.219 240 Y CB 0.486 38.807 38.460 -0.232 0.000 1.110 240 Y HN 0.125 nan 8.280 nan 0.000 0.614 241 P HA 0.137 nan 4.420 nan 0.000 0.276 241 P C -0.563 176.637 177.300 -0.167 0.000 1.244 241 P CA -0.369 62.679 63.100 -0.087 0.000 0.801 241 P CB 1.048 32.742 31.700 -0.010 0.000 1.006 242 F N 1.330 121.286 119.950 0.011 0.000 2.506 242 F HA 0.141 4.668 4.527 -0.000 0.000 0.371 242 F C 1.406 177.209 175.800 0.004 0.000 1.078 242 F CA 0.582 58.584 58.000 0.003 0.000 1.195 242 F CB -0.266 38.729 39.000 -0.009 0.000 1.099 242 F HN 0.108 nan 8.300 nan 0.000 0.548 243 N N 0.970 119.763 118.700 0.156 0.000 2.492 243 N HA 0.209 4.948 4.740 -0.000 0.000 0.289 243 N C 0.982 176.545 175.510 0.089 0.000 1.133 243 N CA 0.019 53.125 53.050 0.094 0.000 0.961 243 N CB 1.673 40.197 38.487 0.063 0.000 1.186 243 N HN 0.626 nan 8.380 nan 0.000 0.493 244 T N -3.561 111.030 114.554 0.062 0.000 3.033 244 T HA 0.013 4.363 4.350 -0.000 0.000 0.248 244 T C 1.137 175.862 174.700 0.042 0.000 1.040 244 T CA 0.402 62.531 62.100 0.047 0.000 1.133 244 T CB -0.195 68.694 68.868 0.035 0.000 0.895 244 T HN 0.588 nan 8.240 nan 0.000 0.465 245 T N -1.123 113.455 114.554 0.041 0.000 2.910 245 T HA 0.431 4.781 4.350 -0.000 0.000 0.279 245 T C 0.993 175.721 174.700 0.046 0.000 0.989 245 T CA -0.151 61.971 62.100 0.038 0.000 0.968 245 T CB 1.122 70.009 68.868 0.032 0.000 1.135 245 T HN -0.012 nan 8.240 nan 0.000 0.562 246 T N -0.556 114.023 114.554 0.042 0.000 3.129 246 T HA 0.213 4.562 4.350 -0.000 0.000 0.251 246 T C 1.072 175.807 174.700 0.058 0.000 1.117 246 T CA 0.283 62.413 62.100 0.050 0.000 1.034 246 T CB -0.852 68.040 68.868 0.038 0.000 0.968 246 T HN 0.809 nan 8.240 nan 0.000 0.526 247 R N 2.008 122.539 120.500 0.053 0.000 2.593 247 R HA 0.382 4.722 4.340 -0.000 0.000 0.282 247 R C -0.056 176.289 176.300 0.075 0.000 1.300 247 R CA -0.180 55.953 56.100 0.056 0.000 1.221 247 R CB -1.052 29.273 30.300 0.040 0.000 1.157 247 R HN 0.611 nan 8.270 nan 0.000 0.555 248 D N -0.724 119.744 120.400 0.114 0.000 2.673 248 D HA 0.074 4.714 4.640 -0.000 0.000 0.278 248 D C 0.602 177.053 176.300 0.251 0.000 1.393 248 D CA 0.039 54.126 54.000 0.145 0.000 0.805 248 D CB 0.351 41.232 40.800 0.135 0.000 1.110 248 D HN 0.193 nan 8.370 nan 0.000 0.476 249 S N 0.669 116.485 115.700 0.194 0.000 2.419 249 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 249 S C 1.461 176.199 174.600 0.230 0.000 1.019 249 S CA 1.022 59.346 58.200 0.207 0.000 0.982 249 S CB -0.136 63.123 63.200 0.099 0.000 0.789 249 S HN 0.435 nan 8.310 nan 0.000 0.490 250 E N 0.713 121.012 120.200 0.165 0.000 2.511 250 E HA 0.039 4.388 4.350 -0.000 0.000 0.196 250 E C 0.647 177.350 176.600 0.172 0.000 1.066 250 E CA 0.209 56.697 56.400 0.148 0.000 0.871 250 E CB -0.112 29.648 29.700 0.099 0.000 0.863 250 E HN 0.441 nan 8.360 nan 0.000 0.520 251 N N -0.470 118.299 118.700 0.114 0.000 2.280 251 N HA 0.040 4.780 4.740 -0.000 0.000 0.192 251 N C -0.883 174.436 175.510 -0.318 0.000 1.109 251 N CA 0.224 53.229 53.050 -0.074 0.000 0.855 251 N CB 0.365 38.727 38.487 -0.208 0.000 0.974 251 N HN 0.081 nan 8.380 nan 0.000 0.482 252 Y N 0.087 120.285 120.300 -0.169 0.000 2.360 252 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 252 Y C 0.027 175.685 175.900 -0.403 0.000 1.039 252 Y CA -0.841 57.045 58.100 -0.356 0.000 1.109 252 Y CB 1.380 39.606 38.460 -0.391 0.000 1.201 252 Y HN -0.194 nan 8.280 nan 0.000 0.458 253 I N 3.312 123.685 120.570 -0.328 0.000 2.412 253 I HA 0.360 4.529 4.170 -0.000 0.000 0.296 253 I C -0.800 175.101 176.117 -0.361 0.000 0.987 253 I CA -0.520 60.646 61.300 -0.222 0.000 1.180 253 I CB 1.290 39.249 38.000 -0.069 0.000 1.340 253 I HN 0.650 nan 8.210 nan 0.000 0.455 254 H N 2.961 122.077 119.070 0.077 0.000 2.690 254 H HA 0.860 5.416 4.556 -0.000 0.000 0.368 254 H C 0.057 175.412 175.328 0.045 0.000 1.150 254 H CA -0.656 55.389 56.048 -0.005 0.000 1.174 254 H CB 2.206 31.953 29.762 -0.026 0.000 1.684 254 H HN 0.778 nan 8.280 nan 0.000 0.538 255 G N 0.527 109.339 108.800 0.020 0.000 2.428 255 G HA2 0.423 4.383 3.960 -0.000 0.000 0.304 255 G HA3 0.423 4.383 3.960 -0.000 0.000 0.304 255 G C -1.863 172.910 174.900 -0.211 0.000 1.303 255 G CA -0.742 44.370 45.100 0.020 0.000 0.825 255 G HN 0.510 nan 8.290 nan 0.000 0.484 256 I N 0.543 121.042 120.570 -0.118 0.000 2.533 256 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 256 I C 0.347 176.317 176.117 -0.245 0.000 1.056 256 I CA -0.818 60.334 61.300 -0.246 0.000 1.057 256 I CB 1.921 39.788 38.000 -0.223 0.000 1.240 256 I HN 0.924 nan 8.210 nan 0.000 0.423 257 C N 3.072 122.166 119.300 -0.344 0.000 3.017 257 C HA 0.785 5.244 4.460 -0.000 0.000 0.380 257 C C -0.989 173.694 174.990 -0.511 0.000 1.583 257 C CA -0.956 57.922 59.018 -0.233 0.000 1.616 257 C CB 1.360 29.144 27.740 0.073 0.000 2.145 257 C HN 0.641 nan 8.230 nan 0.000 0.466 258 Y N -1.278 119.077 120.300 0.091 0.000 2.524 258 Y HA 0.596 5.146 4.550 -0.000 0.000 0.347 258 Y C -0.689 175.287 175.900 0.127 0.000 1.005 258 Y CA -0.626 57.523 58.100 0.082 0.000 1.025 258 Y CB 1.411 39.896 38.460 0.042 0.000 1.275 258 Y HN 0.820 nan 8.280 nan 0.000 0.460 259 Y N 2.694 123.073 120.300 0.132 0.000 2.377 259 Y HA 0.629 5.179 4.550 -0.000 0.000 0.339 259 Y C -0.926 175.005 175.900 0.051 0.000 1.011 259 Y CA -1.555 56.599 58.100 0.090 0.000 1.093 259 Y CB 1.239 39.745 38.460 0.076 0.000 1.201 259 Y HN 0.642 nan 8.280 nan 0.000 0.455 260 M N 6.350 125.540 119.600 -0.683 0.000 2.084 260 M HA 0.203 4.683 4.480 -0.000 0.000 0.351 260 M C 0.168 175.844 176.300 -1.039 0.000 1.240 260 M CA -0.653 54.270 55.300 -0.629 0.000 1.083 260 M CB 0.982 33.360 32.600 -0.369 0.000 1.593 260 M HN 0.879 nan 8.290 nan 0.000 0.463 261 T N -0.305 113.829 114.554 -0.700 0.000 2.903 261 T HA 0.052 4.402 4.350 -0.000 0.000 0.314 261 T C 1.257 175.597 174.700 -0.600 0.000 1.078 261 T CA -0.178 61.521 62.100 -0.668 0.000 1.114 261 T CB 0.704 68.945 68.868 -1.044 0.000 0.987 261 T HN 0.778 nan 8.240 nan 0.000 0.548 262 S N 1.644 117.095 115.700 -0.416 0.000 2.453 262 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 262 S C 1.549 176.074 174.600 -0.126 0.000 1.005 262 S CA 0.609 58.702 58.200 -0.180 0.000 0.949 262 S CB -0.938 62.269 63.200 0.011 0.000 0.774 262 S HN 0.919 nan 8.310 nan 0.000 0.510 263 Y N 3.197 123.502 120.300 0.008 0.000 2.226 263 Y HA 0.263 4.813 4.550 -0.000 0.000 0.275 263 Y C 1.988 177.884 175.900 -0.006 0.000 1.087 263 Y CA 0.665 58.769 58.100 0.006 0.000 1.086 263 Y CB -1.138 37.332 38.460 0.017 0.000 1.026 263 Y HN 0.316 nan 8.280 nan 0.000 0.484 264 D N -0.256 120.243 120.400 0.165 0.000 2.339 264 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 264 D C 0.299 176.579 176.300 -0.032 0.000 1.050 264 D CA 0.009 54.081 54.000 0.121 0.000 0.856 264 D CB -0.310 40.633 40.800 0.238 0.000 0.922 264 D HN 0.511 nan 8.370 nan 0.000 0.518 265 R N -1.505 118.898 120.500 -0.163 0.000 3.770 265 R HA -0.164 4.176 4.340 -0.000 0.000 0.305 265 R C 0.525 176.735 176.300 -0.149 0.000 1.184 265 R CA 0.755 56.751 56.100 -0.173 0.000 0.823 265 R CB -2.989 27.249 30.300 -0.103 0.000 1.285 265 R HN 0.461 nan 8.270 nan 0.000 0.499 266 S N 1.032 116.643 115.700 -0.147 0.000 2.576 266 S HA 0.414 4.884 4.470 -0.000 0.000 0.272 266 S C 0.360 174.906 174.600 -0.089 0.000 1.352 266 S CA 0.013 58.170 58.200 -0.072 0.000 1.021 266 S CB 0.448 63.653 63.200 0.007 0.000 0.887 266 S HN 0.185 nan 8.310 nan 0.000 0.542 267 L N 2.969 124.176 121.223 -0.028 0.000 2.272 267 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 267 L C -0.287 176.655 176.870 0.121 0.000 1.032 267 L CA -0.628 54.230 54.840 0.029 0.000 0.810 267 L CB 1.267 43.316 42.059 -0.016 0.000 1.205 267 L HN 0.429 nan 8.230 nan 0.000 0.422 268 V N 6.224 126.233 119.914 0.158 0.000 2.370 268 V HA 0.444 4.563 4.120 -0.000 0.000 0.283 268 V C -2.123 174.045 176.094 0.123 0.000 1.023 268 V CA -1.769 60.609 62.300 0.130 0.000 0.857 268 V CB 1.708 33.585 31.823 0.091 0.000 0.985 268 V HN 0.614 nan 8.190 nan 0.000 0.443 269 P HA 0.317 nan 4.420 nan 0.000 0.271 269 P C -0.961 176.238 177.300 -0.168 0.000 1.216 269 P CA -0.025 62.989 63.100 -0.143 0.000 0.771 269 P CB 0.525 32.177 31.700 -0.081 0.000 0.864 270 L N 3.459 124.546 121.223 -0.227 0.000 2.349 270 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 270 L C 0.253 177.039 176.870 -0.139 0.000 0.996 270 L CA -0.809 53.968 54.840 -0.104 0.000 0.825 270 L CB 1.347 43.438 42.059 0.053 0.000 1.243 270 L HN 0.236 nan 8.230 nan 0.000 0.412 271 N N 3.828 122.460 118.700 -0.113 0.000 2.431 271 N HA 0.200 4.940 4.740 -0.000 0.000 0.265 271 N C -0.618 174.775 175.510 -0.194 0.000 1.184 271 N CA -0.018 52.943 53.050 -0.148 0.000 0.943 271 N CB 1.874 40.294 38.487 -0.111 0.000 1.080 271 N HN 0.417 nan 8.380 nan 0.000 0.477 272 I N 1.446 121.798 120.570 -0.363 0.000 2.377 272 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 272 I C -0.312 175.530 176.117 -0.459 0.000 0.987 272 I CA -0.328 60.610 61.300 -0.603 0.000 1.185 272 I CB 1.140 38.533 38.000 -1.012 0.000 1.341 272 I HN 0.441 nan 8.210 nan 0.000 0.455 273 S N 7.535 123.018 115.700 -0.362 0.000 2.557 273 S HA 0.708 5.178 4.470 -0.000 0.000 0.291 273 S C -0.798 173.614 174.600 -0.314 0.000 1.116 273 S CA -0.742 57.334 58.200 -0.206 0.000 0.992 273 S CB 1.144 64.401 63.200 0.094 0.000 1.028 273 S HN 0.534 nan 8.310 nan 0.000 0.484 274 I N 3.653 124.002 120.570 -0.368 0.000 2.355 274 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 274 I C -0.203 175.581 176.117 -0.554 0.000 0.999 274 I CA -0.513 60.470 61.300 -0.528 0.000 1.163 274 I CB 1.747 39.380 38.000 -0.613 0.000 1.316 274 I HN 0.569 nan 8.210 nan 0.000 0.454 275 M N 7.459 126.682 119.600 -0.628 0.000 2.113 275 M HA 0.470 4.950 4.480 -0.000 0.000 0.352 275 M C -1.315 174.584 176.300 -0.669 0.000 1.170 275 M CA -0.629 54.190 55.300 -0.802 0.000 1.053 275 M CB 1.033 33.121 32.600 -0.853 0.000 1.601 275 M HN 0.479 nan 8.290 nan 0.000 0.459 276 L N 6.320 127.135 121.223 -0.680 0.000 2.264 276 L HA 0.367 4.706 4.340 -0.000 0.000 0.289 276 L C 0.481 177.051 176.870 -0.500 0.000 1.044 276 L CA -0.621 53.833 54.840 -0.643 0.000 0.807 276 L CB 0.851 42.337 42.059 -0.954 0.000 1.192 276 L HN 0.912 nan 8.230 nan 0.000 0.425 277 N N 1.588 120.020 118.700 -0.447 0.000 1.293 277 N HA -0.410 4.330 4.740 -0.000 0.000 0.140 277 N C 1.165 176.362 175.510 -0.522 0.000 0.753 277 N CA 1.437 54.070 53.050 -0.694 0.000 0.979 277 N CB -0.913 36.880 38.487 -1.157 0.000 1.228 277 N HN 0.866 nan 8.380 nan 0.000 0.509 278 S N -0.266 115.043 115.700 -0.652 0.000 1.794 278 S HA -0.346 4.124 4.470 -0.000 0.000 0.226 278 S C 0.281 174.990 174.600 0.182 0.000 0.924 278 S CA 2.516 60.622 58.200 -0.155 0.000 1.546 278 S CB -0.737 62.359 63.200 -0.173 0.000 2.033 278 S HN 0.904 nan 8.310 nan 0.000 0.543 279 R N 1.288 121.934 120.500 0.244 0.000 2.437 279 R HA 0.600 4.939 4.340 -0.000 0.000 0.310 279 R C -0.209 176.329 176.300 0.398 0.000 0.955 279 R CA 0.316 56.586 56.100 0.284 0.000 0.851 279 R CB 1.769 32.169 30.300 0.165 0.000 1.161 279 R HN 0.350 nan 8.270 nan 0.000 0.446 280 T N 2.618 117.284 114.554 0.188 0.000 2.922 280 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 280 T C 0.633 175.270 174.700 -0.105 0.000 1.005 280 T CA -0.695 61.392 62.100 -0.021 0.000 0.982 280 T CB 0.783 69.486 68.868 -0.275 0.000 1.158 280 T HN 0.697 nan 8.240 nan 0.000 0.566 281 I N -0.592 119.815 120.570 -0.272 0.000 4.245 281 I HA 0.525 4.695 4.170 -0.000 0.000 0.352 281 I C -0.274 175.696 176.117 -0.245 0.000 1.298 281 I CA -0.595 60.551 61.300 -0.258 0.000 1.147 281 I CB 0.452 38.251 38.000 -0.335 0.000 1.880 281 I HN 0.487 nan 8.210 nan 0.000 0.665 282 S N 0.401 115.956 115.700 -0.241 0.000 2.580 282 S HA 0.276 4.746 4.470 -0.000 0.000 0.281 282 S C 0.720 175.215 174.600 -0.175 0.000 1.129 282 S CA 0.155 58.242 58.200 -0.188 0.000 0.862 282 S CB 1.214 64.299 63.200 -0.191 0.000 1.090 282 S HN 0.409 nan 8.310 nan 0.000 0.451 283 S N 2.963 118.583 115.700 -0.132 0.000 2.465 283 S HA -0.114 4.356 4.470 -0.000 0.000 0.241 283 S C 1.316 175.849 174.600 -0.112 0.000 1.000 283 S CA 1.165 59.293 58.200 -0.121 0.000 0.964 283 S CB -0.641 62.508 63.200 -0.086 0.000 0.763 283 S HN 0.695 nan 8.310 nan 0.000 0.512 284 N N 1.371 120.010 118.700 -0.102 0.000 2.270 284 N HA 0.043 4.782 4.740 -0.000 0.000 0.181 284 N C 0.171 175.643 175.510 -0.064 0.000 1.016 284 N CA 0.535 53.545 53.050 -0.066 0.000 0.870 284 N CB -0.375 38.081 38.487 -0.051 0.000 0.979 284 N HN 0.310 nan 8.380 nan 0.000 0.431 285 V N 1.507 121.349 119.914 -0.119 0.000 2.470 285 V HA 0.185 4.305 4.120 -0.000 0.000 0.276 285 V C 1.070 177.057 176.094 -0.178 0.000 1.040 285 V CA -0.010 62.237 62.300 -0.088 0.000 1.008 285 V CB 1.097 32.838 31.823 -0.137 0.000 0.990 285 V HN 0.196 nan 8.190 nan 0.000 0.477 286 A N 4.476 127.253 122.820 -0.072 0.000 2.070 286 A HA 0.422 4.742 4.320 -0.000 0.000 0.202 286 A C 0.333 177.710 177.584 -0.345 0.000 1.277 286 A CA 0.414 52.263 52.037 -0.312 0.000 0.872 286 A CB 0.362 19.151 19.000 -0.352 0.000 0.933 286 A HN 0.676 nan 8.150 nan 0.000 0.475 287 Y N -1.907 118.664 120.300 0.452 0.000 2.609 287 Y HA 0.718 5.268 4.550 -0.000 0.000 0.342 287 Y C -0.026 176.216 175.900 0.571 0.000 1.058 287 Y CA -0.809 57.597 58.100 0.510 0.000 1.055 287 Y CB 1.830 40.441 38.460 0.251 0.000 1.292 287 Y HN 0.223 nan 8.280 nan 0.000 0.476 288 A N 1.662 124.790 122.820 0.512 0.000 2.547 288 A HA 0.862 5.182 4.320 -0.000 0.000 0.297 288 A C -1.795 175.794 177.584 0.008 0.000 1.056 288 A CA -0.595 51.616 52.037 0.289 0.000 0.688 288 A CB 1.118 20.284 19.000 0.277 0.000 1.282 288 A HN 0.649 nan 8.150 nan 0.000 0.400 289 I N 1.376 121.910 120.570 -0.059 0.000 2.478 289 I HA 0.409 4.579 4.170 -0.000 0.000 0.287 289 I C -0.452 175.377 176.117 -0.480 0.000 1.042 289 I CA -0.307 60.802 61.300 -0.319 0.000 1.067 289 I CB 2.159 40.031 38.000 -0.215 0.000 1.233 289 I HN 0.792 nan 8.210 nan 0.000 0.431 290 Q N 6.116 125.545 119.800 -0.618 0.000 2.333 290 Q HA 0.539 4.879 4.340 -0.000 0.000 0.268 290 Q C -1.834 173.764 176.000 -0.670 0.000 1.007 290 Q CA -0.606 54.891 55.803 -0.509 0.000 0.810 290 Q CB 1.687 30.222 28.738 -0.338 0.000 1.264 290 Q HN 0.480 nan 8.270 nan 0.000 0.452 291 F N 1.957 121.760 119.950 -0.246 0.000 2.421 291 F HA 0.420 4.947 4.527 -0.000 0.000 0.337 291 F C 0.186 175.753 175.800 -0.389 0.000 1.105 291 F CA -0.610 57.125 58.000 -0.441 0.000 1.049 291 F CB 1.587 40.287 39.000 -0.499 0.000 1.139 291 F HN 0.496 nan 8.300 nan 0.000 0.479 292 E N 3.696 123.676 120.200 -0.366 0.000 2.281 292 E HA 0.209 4.559 4.350 -0.000 0.000 0.266 292 E C -1.826 174.609 176.600 -0.275 0.000 0.893 292 E CA -0.574 55.726 56.400 -0.166 0.000 0.798 292 E CB 1.134 30.799 29.700 -0.059 0.000 1.245 292 E HN 0.573 nan 8.360 nan 0.000 0.410 293 W N 3.457 124.760 121.300 0.006 0.000 2.469 293 W HA 0.428 5.087 4.660 -0.000 0.000 0.320 293 W C -0.066 176.451 176.519 -0.003 0.000 1.086 293 W CA -0.862 56.472 57.345 -0.018 0.000 1.211 293 W CB 1.544 31.007 29.460 0.005 0.000 1.298 293 W HN 0.412 nan 8.180 nan 0.000 0.525 294 N N 3.140 121.932 118.700 0.153 0.000 2.399 294 N HA 0.263 5.003 4.740 -0.000 0.000 0.280 294 N C -1.390 174.138 175.510 0.029 0.000 1.008 294 N CA -0.651 52.447 53.050 0.080 0.000 0.894 294 N CB 2.657 41.153 38.487 0.014 0.000 1.273 294 N HN 0.229 nan 8.380 nan 0.000 0.486 295 L N 2.887 124.116 121.223 0.011 0.000 2.276 295 L HA 0.410 4.750 4.340 -0.000 0.000 0.286 295 L C -0.087 176.736 176.870 -0.077 0.000 1.061 295 L CA 0.061 54.834 54.840 -0.112 0.000 0.807 295 L CB 0.371 42.273 42.059 -0.262 0.000 1.177 295 L HN 0.534 nan 8.230 nan 0.000 0.429 296 N N 4.571 123.219 118.700 -0.087 0.000 2.725 296 N HA 0.548 5.288 4.740 -0.000 0.000 0.248 296 N C -1.371 174.104 175.510 -0.058 0.000 1.402 296 N CA -0.208 52.807 53.050 -0.059 0.000 0.766 296 N CB 0.885 39.344 38.487 -0.047 0.000 1.223 296 N HN 0.804 nan 8.380 nan 0.000 0.515 297 A N 0.898 123.682 122.820 -0.060 0.000 2.313 297 A HA 0.657 4.977 4.320 -0.000 0.000 0.323 297 A C 0.970 178.539 177.584 -0.025 0.000 1.133 297 A CA -0.217 51.794 52.037 -0.044 0.000 0.847 297 A CB 0.997 19.964 19.000 -0.055 0.000 1.308 297 A HN 0.530 nan 8.150 nan 0.000 0.475 298 K N -0.144 120.249 120.400 -0.012 0.000 2.296 298 K HA 0.194 4.514 4.320 -0.000 0.000 0.200 298 K C 0.485 177.084 176.600 -0.002 0.000 1.048 298 K CA 1.775 58.059 56.287 -0.006 0.000 0.966 298 K CB -0.547 31.952 32.500 -0.001 0.000 0.754 298 K HN 0.934 nan 8.250 nan 0.000 0.466 299 E N -0.950 119.250 120.200 0.001 0.000 2.413 299 E HA 0.385 4.735 4.350 -0.000 0.000 0.277 299 E C -0.849 175.759 176.600 0.014 0.000 0.958 299 E CA -0.565 55.840 56.400 0.008 0.000 0.779 299 E CB 1.409 31.117 29.700 0.012 0.000 1.278 299 E HN 0.076 nan 8.360 nan 0.000 0.456 300 S N 1.197 116.911 115.700 0.022 0.000 2.537 300 S HA 0.115 4.585 4.470 -0.000 0.000 0.286 300 S C -1.746 172.904 174.600 0.082 0.000 1.299 300 S CA -0.756 57.465 58.200 0.034 0.000 1.067 300 S CB 0.582 63.810 63.200 0.046 0.000 0.864 300 S HN 0.462 nan 8.310 nan 0.000 0.494 301 P HA -0.011 nan 4.420 nan 0.000 0.216 301 P C 0.167 177.676 177.300 0.349 0.000 1.150 301 P CA 1.340 64.552 63.100 0.187 0.000 0.837 301 P CB 0.147 31.886 31.700 0.065 0.000 0.786 302 E N -1.910 118.451 120.200 0.268 0.000 2.359 302 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 302 E C 0.332 177.035 176.600 0.171 0.000 0.920 302 E CA -0.268 56.309 56.400 0.295 0.000 0.788 302 E CB 1.644 31.504 29.700 0.266 0.000 1.279 302 E HN -0.078 nan 8.360 nan 0.000 0.438 303 S N -0.111 115.671 115.700 0.138 0.000 2.526 303 S HA 0.231 4.701 4.470 -0.000 0.000 0.220 303 S C 0.573 175.213 174.600 0.066 0.000 1.017 303 S CA -0.222 58.023 58.200 0.074 0.000 0.930 303 S CB 0.366 63.586 63.200 0.034 0.000 0.856 303 S HN 0.308 nan 8.310 nan 0.000 0.497 304 N N 0.550 119.302 118.700 0.087 0.000 2.831 304 N HA 0.416 5.156 4.740 -0.000 0.000 0.276 304 N C -1.323 174.228 175.510 0.068 0.000 1.416 304 N CA -0.794 52.294 53.050 0.065 0.000 0.799 304 N CB 1.594 40.114 38.487 0.056 0.000 1.554 304 N HN 0.202 nan 8.380 nan 0.000 0.541 305 I N 1.090 121.686 120.570 0.042 0.000 2.775 305 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 305 I C -0.331 175.814 176.117 0.046 0.000 1.203 305 I CA 0.509 61.826 61.300 0.028 0.000 1.433 305 I CB 0.075 38.081 38.000 0.009 0.000 1.354 305 I HN 0.592 nan 8.210 nan 0.000 0.579 306 A N 4.646 127.491 122.820 0.042 0.000 2.577 306 A HA 0.445 4.765 4.320 -0.000 0.000 0.297 306 A C -0.322 177.289 177.584 0.046 0.000 1.060 306 A CA -0.596 51.482 52.037 0.069 0.000 0.697 306 A CB 1.007 20.093 19.000 0.143 0.000 1.281 306 A HN 0.621 nan 8.150 nan 0.000 0.402 307 T N 2.297 116.876 114.554 0.041 0.000 2.792 307 T HA 0.206 4.556 4.350 -0.000 0.000 0.286 307 T C 0.423 175.159 174.700 0.059 0.000 0.970 307 T CA 0.610 62.718 62.100 0.013 0.000 1.187 307 T CB -0.548 68.323 68.868 0.006 0.000 0.915 307 T HN 0.599 nan 8.240 nan 0.000 0.529 308 L N 5.771 126.950 121.223 -0.073 0.000 2.418 308 L HA 0.370 4.710 4.340 -0.000 0.000 0.274 308 L C 0.548 177.384 176.870 -0.056 0.000 1.135 308 L CA -0.000 54.742 54.840 -0.163 0.000 0.870 308 L CB 0.256 41.999 42.059 -0.527 0.000 1.154 308 L HN 0.770 nan 8.230 nan 0.000 0.462 309 T N 0.399 115.042 114.554 0.148 0.000 2.886 309 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 309 T C -0.243 174.529 174.700 0.120 0.000 1.012 309 T CA -0.397 61.740 62.100 0.061 0.000 0.982 309 T CB 1.679 70.580 68.868 0.054 0.000 1.018 309 T HN 0.627 nan 8.240 nan 0.000 0.451 310 T N 0.068 114.591 114.554 -0.052 0.000 2.779 310 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 310 T C 0.440 175.155 174.700 0.024 0.000 0.987 310 T CA -0.587 61.495 62.100 -0.029 0.000 0.966 310 T CB 0.891 69.581 68.868 -0.297 0.000 0.933 310 T HN 1.073 nan 8.240 nan 0.000 0.442 311 S N 3.593 119.349 115.700 0.092 0.000 2.572 311 S HA 0.333 4.803 4.470 -0.000 0.000 0.279 311 S C -2.534 172.071 174.600 0.008 0.000 1.341 311 S CA -1.000 57.244 58.200 0.073 0.000 1.043 311 S CB -0.507 62.777 63.200 0.139 0.000 0.887 311 S HN 0.618 nan 8.310 nan 0.000 0.516 312 P HA 0.184 nan 4.420 nan 0.000 0.265 312 P C -0.967 176.018 177.300 -0.526 0.000 1.193 312 P CA 0.020 62.878 63.100 -0.404 0.000 0.765 312 P CB 0.058 31.434 31.700 -0.540 0.000 0.823 313 F N 4.584 124.209 119.950 -0.541 0.000 2.458 313 F HA 0.553 5.079 4.527 -0.000 0.000 0.336 313 F C -1.038 174.573 175.800 -0.315 0.000 1.114 313 F CA -1.182 56.540 58.000 -0.464 0.000 0.987 313 F CB 0.621 39.573 39.000 -0.080 0.000 1.130 313 F HN 0.144 nan 8.300 nan 0.000 0.458 314 F N 6.988 126.589 119.950 -0.582 0.000 2.422 314 F HA 0.641 5.168 4.527 -0.000 0.000 0.333 314 F C -0.633 174.845 175.800 -0.536 0.000 1.095 314 F CA -0.974 56.772 58.000 -0.424 0.000 1.038 314 F CB 1.235 40.089 39.000 -0.244 0.000 1.156 314 F HN 0.410 nan 8.300 nan 0.000 0.483 315 F N -1.085 118.765 119.950 -0.167 0.000 2.686 315 F HA 0.830 5.357 4.527 -0.000 0.000 0.311 315 F C -1.153 174.630 175.800 -0.029 0.000 1.128 315 F CA -1.194 56.734 58.000 -0.120 0.000 0.946 315 F CB 1.358 40.347 39.000 -0.019 0.000 1.336 315 F HN 0.272 nan 8.300 nan 0.000 0.457 316 S N 0.483 116.271 115.700 0.146 0.000 2.568 316 S HA 0.818 5.288 4.470 -0.000 0.000 0.293 316 S C -1.787 172.935 174.600 0.204 0.000 1.089 316 S CA -0.719 57.490 58.200 0.015 0.000 0.945 316 S CB 1.974 65.167 63.200 -0.012 0.000 1.077 316 S HN 0.867 nan 8.310 nan 0.000 0.485 317 Y N -1.339 119.058 120.300 0.162 0.000 2.625 317 Y HA 0.711 5.261 4.550 -0.000 0.000 0.338 317 Y C -1.217 174.806 175.900 0.206 0.000 1.123 317 Y CA -1.556 56.657 58.100 0.188 0.000 1.046 317 Y CB 0.117 38.606 38.460 0.049 0.000 1.299 317 Y HN 0.496 nan 8.280 nan 0.000 0.464 318 I N 4.313 125.240 120.570 0.595 0.000 2.533 318 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 318 I C 0.478 176.854 176.117 0.432 0.000 1.109 318 I CA -0.157 61.349 61.300 0.343 0.000 1.412 318 I CB 0.442 38.522 38.000 0.134 0.000 1.396 318 I HN 0.721 nan 8.210 nan 0.000 0.543 319 R N 4.282 124.924 120.500 0.237 0.000 2.596 319 R HA 0.533 4.873 4.340 -0.000 0.000 0.267 319 R C -0.383 175.972 176.300 0.091 0.000 1.026 319 R CA -0.888 55.339 56.100 0.211 0.000 1.087 319 R CB 0.940 31.283 30.300 0.071 0.000 1.132 319 R HN 0.404 nan 8.270 nan 0.000 0.531 320 E N 1.387 121.614 120.200 0.044 0.000 2.390 320 E HA 0.027 4.377 4.350 -0.000 0.000 0.261 320 E C -0.629 175.967 176.600 -0.006 0.000 1.076 320 E CA 0.477 56.892 56.400 0.024 0.000 0.905 320 E CB 0.479 30.165 29.700 -0.023 0.000 0.984 320 E HN 0.732 nan 8.360 nan 0.000 0.427 321 D N 0.000 120.411 120.400 0.018 0.000 6.856 321 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 321 D CA 0.000 54.001 54.000 0.002 0.000 0.868 321 D CB 0.000 40.805 40.800 0.008 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683