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_B 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 0.000 176.160 176.117 0.071 0.000 1.063 131 I CA 0.000 61.314 61.300 0.023 0.000 1.566 131 I CB 0.000 38.021 38.000 0.034 0.000 1.214 132 N N 0.332 119.069 118.700 0.062 0.000 2.166 132 N HA 0.239 4.979 4.740 0.000 0.000 0.213 132 N C -0.287 175.369 175.510 0.244 0.000 1.222 132 N CA 0.044 53.142 53.050 0.080 0.000 0.900 132 N CB 1.094 39.562 38.487 -0.031 0.000 1.055 132 N HN 0.353 nan 8.380 nan 0.000 0.515 133 T N 1.244 115.854 114.554 0.094 0.000 2.840 133 T HA 0.408 4.759 4.350 0.000 0.000 0.287 133 T C -1.337 173.057 174.700 -0.510 0.000 0.991 133 T CA -0.407 61.571 62.100 -0.203 0.000 0.964 133 T CB 2.294 70.857 68.868 -0.509 0.000 0.954 133 T HN -0.089 nan 8.240 nan 0.000 0.438 134 L N 5.870 126.694 121.223 -0.664 0.000 2.349 134 L HA 0.902 5.242 4.340 0.000 0.000 0.278 134 L C -1.600 175.217 176.870 -0.089 0.000 0.996 134 L CA -0.159 54.307 54.840 -0.624 0.000 0.825 134 L CB 0.858 42.224 42.059 -1.156 0.000 1.243 134 L HN 0.806 nan 8.230 nan 0.000 0.412 135 W N 2.425 123.649 121.300 -0.127 0.000 2.959 135 W HA 0.474 5.134 4.660 0.000 0.000 0.358 135 W C -0.011 176.509 176.519 0.002 0.000 1.228 135 W CA -0.538 56.789 57.345 -0.031 0.000 1.183 135 W CB 0.204 29.644 29.460 -0.034 0.000 1.467 135 W HN 0.491 nan 8.180 nan 0.000 0.578 136 T N -0.495 114.102 114.554 0.072 0.000 3.129 136 T HA 0.450 4.800 4.350 0.000 0.000 0.251 136 T C 0.948 175.418 174.700 -0.382 0.000 1.117 136 T CA 0.783 62.828 62.100 -0.091 0.000 1.034 136 T CB -0.863 67.975 68.868 -0.050 0.000 0.968 136 T HN 1.990 nan 8.240 nan 0.000 0.526 137 G N 1.282 109.444 108.800 -1.064 0.000 2.787 137 G HA2 -0.120 3.840 3.960 0.000 0.000 0.685 137 G HA3 -0.120 3.840 3.960 0.000 0.000 0.685 137 G C -0.568 173.753 174.900 -0.965 0.000 1.437 137 G CA -0.645 43.664 45.100 -1.317 0.000 0.872 137 G HN 0.602 nan 8.290 nan 0.000 0.566 138 I N 0.766 120.828 120.570 -0.848 0.000 2.474 138 I HA 0.329 4.499 4.170 0.000 0.000 0.287 138 I C 0.983 176.942 176.117 -0.263 0.000 1.048 138 I CA -0.100 60.919 61.300 -0.468 0.000 1.383 138 I CB 1.302 39.104 38.000 -0.329 0.000 1.412 138 I HN 0.770 nan 8.210 nan 0.000 0.531 139 K N 4.122 124.419 120.400 -0.171 0.000 3.653 139 K HA -0.132 4.188 4.320 0.000 0.000 0.275 139 K C -2.304 174.230 176.600 -0.111 0.000 0.962 139 K CA 0.012 56.235 56.287 -0.107 0.000 0.773 139 K CB -1.112 31.340 32.500 -0.081 0.000 1.463 139 K HN 0.406 nan 8.250 nan 0.000 0.450 140 P HA 0.233 nan 4.420 nan 0.000 0.274 140 P C -2.389 174.870 177.300 -0.069 0.000 1.237 140 P CA -1.158 61.879 63.100 -0.104 0.000 0.793 140 P CB 0.393 32.030 31.700 -0.105 0.000 0.977 141 P HA 0.242 nan 4.420 nan 0.000 0.274 141 P C -2.550 174.726 177.300 -0.040 0.000 1.246 141 P CA -1.780 61.295 63.100 -0.043 0.000 0.795 141 P CB -1.302 30.377 31.700 -0.035 0.000 1.006 142 P HA -0.050 nan 4.420 nan 0.000 0.260 142 P C 0.270 177.553 177.300 -0.027 0.000 1.172 142 P CA 0.788 63.867 63.100 -0.035 0.000 0.760 142 P CB -0.211 31.470 31.700 -0.032 0.000 0.773 143 N N 1.302 119.986 118.700 -0.025 0.000 2.143 143 N HA 0.108 4.848 4.740 0.000 0.000 0.229 143 N C -0.505 175.003 175.510 -0.003 0.000 1.294 143 N CA -0.275 52.767 53.050 -0.014 0.000 0.883 143 N CB -0.436 38.043 38.487 -0.014 0.000 1.148 143 N HN 0.417 nan 8.380 nan 0.000 0.511 144 C N -1.793 117.502 119.300 -0.008 0.000 3.288 144 C HA 0.670 5.130 4.460 0.000 0.000 0.318 144 C C -1.557 173.431 174.990 -0.004 0.000 1.356 144 C CA -0.926 58.094 59.018 0.003 0.000 1.359 144 C CB 1.359 29.107 27.740 0.013 0.000 1.688 144 C HN 0.215 nan 8.230 nan 0.000 0.467 145 Q N 0.928 120.733 119.800 0.008 0.000 2.464 145 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 145 Q C 0.315 176.322 176.000 0.011 0.000 1.020 145 Q CA -0.306 55.499 55.803 0.004 0.000 0.716 145 Q CB 1.653 30.397 28.738 0.009 0.000 1.230 145 Q HN 0.740 nan 8.270 nan 0.000 0.494 146 I N 0.428 120.995 120.570 -0.004 0.000 2.277 146 I HA -0.072 4.098 4.170 0.000 0.000 0.243 146 I C 0.744 176.864 176.117 0.005 0.000 1.094 146 I CA 0.654 61.955 61.300 0.002 0.000 1.393 146 I CB 0.366 38.346 38.000 -0.034 0.000 1.078 146 I HN 0.265 nan 8.210 nan 0.000 0.417 147 V N 1.427 121.335 119.914 -0.010 0.000 2.775 147 V HA -0.049 4.071 4.120 0.000 0.000 0.299 147 V C 1.305 177.401 176.094 0.003 0.000 1.062 147 V CA 0.072 62.368 62.300 -0.007 0.000 1.063 147 V CB 1.449 33.260 31.823 -0.019 0.000 0.994 147 V HN 0.277 nan 8.190 nan 0.000 0.483 148 E N 3.828 124.032 120.200 0.007 0.000 2.002 148 E HA -0.194 4.156 4.350 0.000 0.000 0.213 148 E C 0.679 177.285 176.600 0.010 0.000 1.024 148 E CA 1.836 58.244 56.400 0.013 0.000 0.876 148 E CB -0.082 29.625 29.700 0.012 0.000 0.799 148 E HN 0.729 nan 8.360 nan 0.000 0.497 149 N N 0.521 119.225 118.700 0.005 0.000 2.678 149 N HA 0.131 4.871 4.740 0.000 0.000 0.231 149 N C -1.125 174.385 175.510 -0.001 0.000 1.038 149 N CA 0.077 53.129 53.050 0.003 0.000 0.932 149 N CB 1.118 39.606 38.487 0.002 0.000 1.176 149 N HN 0.118 nan 8.380 nan 0.000 0.511 150 T N -0.500 114.053 114.554 -0.001 0.000 2.885 150 T HA 0.249 4.599 4.350 0.000 0.000 0.285 150 T C 0.623 175.321 174.700 -0.004 0.000 1.019 150 T CA -0.643 61.454 62.100 -0.005 0.000 1.010 150 T CB 1.239 70.102 68.868 -0.010 0.000 1.022 150 T HN 0.256 nan 8.240 nan 0.000 0.466 151 D N 1.938 122.335 120.400 -0.006 0.000 2.213 151 D HA 0.059 4.699 4.640 0.000 0.000 0.205 151 D C 0.392 176.689 176.300 -0.006 0.000 0.961 151 D CA 0.837 54.834 54.000 -0.005 0.000 0.853 151 D CB 0.334 41.131 40.800 -0.005 0.000 0.967 151 D HN 0.522 nan 8.370 nan 0.000 0.496 152 T N 1.376 115.925 114.554 -0.009 0.000 2.888 152 T HA 0.255 4.605 4.350 0.000 0.000 0.284 152 T C 0.010 174.702 174.700 -0.014 0.000 1.017 152 T CA -0.922 61.171 62.100 -0.011 0.000 1.022 152 T CB 1.589 70.448 68.868 -0.014 0.000 1.013 152 T HN -0.160 nan 8.240 nan 0.000 0.465 153 N N 3.223 121.915 118.700 -0.014 0.000 2.359 153 N HA 0.070 4.810 4.740 0.000 0.000 0.261 153 N C 0.293 175.787 175.510 -0.027 0.000 1.267 153 N CA 0.035 53.074 53.050 -0.017 0.000 0.864 153 N CB 0.382 38.859 38.487 -0.016 0.000 1.063 153 N HN 0.751 nan 8.380 nan 0.000 0.474 154 D N -0.734 119.645 120.400 -0.034 0.000 2.535 154 D HA 0.247 4.887 4.640 0.000 0.000 0.229 154 D C 0.292 176.552 176.300 -0.067 0.000 1.238 154 D CA -0.536 53.435 54.000 -0.048 0.000 0.824 154 D CB 0.029 40.800 40.800 -0.048 0.000 1.045 154 D HN 0.423 nan 8.370 nan 0.000 0.500 155 G N -0.280 108.483 108.800 -0.062 0.000 2.733 155 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 155 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 155 G C -1.378 173.481 174.900 -0.068 0.000 1.422 155 G CA -1.104 43.946 45.100 -0.083 0.000 0.942 155 G HN -0.025 nan 8.290 nan 0.000 0.510 156 K N 1.171 121.523 120.400 -0.079 0.000 2.334 156 K HA 0.384 4.704 4.320 0.000 0.000 0.265 156 K C -0.790 175.767 176.600 -0.071 0.000 1.039 156 K CA -0.637 55.611 56.287 -0.065 0.000 0.920 156 K CB 2.108 34.572 32.500 -0.060 0.000 1.160 156 K HN 0.289 nan 8.250 nan 0.000 0.451 157 L N 2.733 123.926 121.223 -0.050 0.000 2.265 157 L HA 0.251 4.591 4.340 0.000 0.000 0.288 157 L C -0.634 176.231 176.870 -0.009 0.000 1.058 157 L CA 0.392 55.209 54.840 -0.037 0.000 0.809 157 L CB 1.307 43.361 42.059 -0.009 0.000 1.179 157 L HN 0.469 nan 8.230 nan 0.000 0.429 158 T N 6.786 121.352 114.554 0.020 0.000 2.743 158 T HA 0.554 4.904 4.350 0.000 0.000 0.292 158 T C -0.853 173.947 174.700 0.167 0.000 0.972 158 T CA -0.124 62.023 62.100 0.077 0.000 0.967 158 T CB 0.645 69.590 68.868 0.128 0.000 0.926 158 T HN 0.468 nan 8.240 nan 0.000 0.459 159 L N 5.409 126.738 121.223 0.176 0.000 2.438 159 L HA 0.727 5.067 4.340 0.000 0.000 0.270 159 L C -1.351 175.709 176.870 0.318 0.000 0.972 159 L CA -0.606 54.393 54.840 0.266 0.000 0.831 159 L CB 1.774 43.971 42.059 0.231 0.000 1.273 159 L HN 0.413 nan 8.230 nan 0.000 0.405 160 V N 6.119 126.249 119.914 0.359 0.000 2.487 160 V HA 0.541 4.661 4.120 0.000 0.000 0.298 160 V C -0.388 175.821 176.094 0.193 0.000 1.028 160 V CA -0.546 61.935 62.300 0.302 0.000 0.860 160 V CB 1.659 33.624 31.823 0.237 0.000 0.991 160 V HN 0.605 nan 8.190 nan 0.000 0.427 161 L N 5.174 126.474 121.223 0.128 0.000 2.325 161 L HA 0.721 5.061 4.340 0.000 0.000 0.281 161 L C -0.830 176.100 176.870 0.100 0.000 1.004 161 L CA -0.732 54.163 54.840 0.091 0.000 0.823 161 L CB 2.058 44.211 42.059 0.157 0.000 1.236 161 L HN 0.365 nan 8.230 nan 0.000 0.415 162 V N 3.004 122.949 119.914 0.051 0.000 2.487 162 V HA 0.303 4.423 4.120 0.000 0.000 0.298 162 V C 0.050 176.140 176.094 -0.006 0.000 1.028 162 V CA -0.999 61.335 62.300 0.057 0.000 0.860 162 V CB 2.051 33.846 31.823 -0.046 0.000 0.991 162 V HN 0.625 nan 8.190 nan 0.000 0.427 163 K N 3.488 123.868 120.400 -0.033 0.000 2.412 163 K HA 0.203 4.523 4.320 0.000 0.000 0.284 163 K C -0.264 176.247 176.600 -0.147 0.000 1.046 163 K CA 0.056 56.218 56.287 -0.208 0.000 0.999 163 K CB 0.233 32.504 32.500 -0.383 0.000 0.941 163 K HN 0.561 nan 8.250 nan 0.000 0.474 164 N N 2.511 121.125 118.700 -0.144 0.000 2.690 164 N HA 0.186 4.926 4.740 0.000 0.000 0.255 164 N C 0.093 175.543 175.510 -0.099 0.000 1.195 164 N CA 0.663 53.646 53.050 -0.113 0.000 0.790 164 N CB 0.862 39.284 38.487 -0.108 0.000 1.216 164 N HN 0.771 nan 8.380 nan 0.000 0.528 165 G N 2.473 111.217 108.800 -0.093 0.000 2.651 165 G HA2 -0.345 3.615 3.960 0.000 0.000 0.315 165 G HA3 -0.345 3.615 3.960 0.000 0.000 0.315 165 G C 0.941 175.793 174.900 -0.080 0.000 1.258 165 G CA 0.365 45.419 45.100 -0.077 0.000 1.002 165 G HN 0.802 nan 8.290 nan 0.000 0.551 166 G N -0.086 108.680 108.800 -0.057 0.000 2.920 166 G HA2 0.469 4.429 3.960 0.000 0.000 0.208 166 G HA3 0.469 4.429 3.960 0.000 0.000 0.208 166 G C 0.658 175.538 174.900 -0.033 0.000 1.159 166 G CA 0.933 46.007 45.100 -0.042 0.000 0.784 166 G HN 0.665 nan 8.290 nan 0.000 0.535 167 L N -0.566 120.621 121.223 -0.061 0.000 2.304 167 L HA 0.613 4.953 4.340 0.000 0.000 0.268 167 L C -0.446 176.321 176.870 -0.172 0.000 1.010 167 L CA -1.238 53.553 54.840 -0.082 0.000 0.813 167 L CB 2.210 44.224 42.059 -0.076 0.000 1.315 167 L HN -0.275 nan 8.230 nan 0.000 0.445 168 V N 0.839 120.562 119.914 -0.318 0.000 2.483 168 V HA 0.337 4.457 4.120 0.000 0.000 0.295 168 V C -0.420 175.426 176.094 -0.413 0.000 1.035 168 V CA -0.670 61.385 62.300 -0.408 0.000 0.896 168 V CB 1.660 33.094 31.823 -0.647 0.000 0.986 168 V HN 0.618 nan 8.190 nan 0.000 0.447 169 N N 2.981 121.506 118.700 -0.292 0.000 2.438 169 N HA 0.622 5.362 4.740 0.000 0.000 0.282 169 N C 0.075 175.350 175.510 -0.392 0.000 1.037 169 N CA 0.034 52.901 53.050 -0.305 0.000 0.942 169 N CB 1.906 40.278 38.487 -0.192 0.000 1.136 169 N HN 0.881 nan 8.380 nan 0.000 0.481 170 G N 0.472 108.840 108.800 -0.720 0.000 2.481 170 G HA2 0.550 4.510 3.960 0.000 0.000 0.315 170 G HA3 0.550 4.510 3.960 0.000 0.000 0.315 170 G C -1.937 172.628 174.900 -0.558 0.000 1.231 170 G CA -0.290 44.167 45.100 -1.071 0.000 0.968 170 G HN 0.423 nan 8.290 nan 0.000 0.482 171 Y N 0.847 121.047 120.300 -0.167 0.000 2.362 171 Y HA 0.591 5.141 4.550 0.000 0.000 0.326 171 Y C -1.644 174.437 175.900 0.302 0.000 1.083 171 Y CA -1.077 57.131 58.100 0.180 0.000 1.073 171 Y CB 1.984 40.556 38.460 0.188 0.000 1.211 171 Y HN 0.656 nan 8.280 nan 0.000 0.433 172 V N 6.439 126.471 119.914 0.198 0.000 2.733 172 V HA 0.880 5.000 4.120 0.000 0.000 0.306 172 V C -1.538 174.595 176.094 0.065 0.000 1.084 172 V CA 0.309 62.728 62.300 0.199 0.000 0.905 172 V CB 1.948 33.869 31.823 0.163 0.000 1.010 172 V HN 1.037 nan 8.190 nan 0.000 0.424 173 S N 6.299 122.046 115.700 0.078 0.000 2.579 173 S HA 0.876 5.346 4.470 0.000 0.000 0.272 173 S C -1.608 172.955 174.600 -0.062 0.000 1.141 173 S CA -0.793 57.421 58.200 0.023 0.000 0.843 173 S CB 1.956 65.159 63.200 0.007 0.000 1.122 173 S HN 1.244 nan 8.310 nan 0.000 0.468 174 L N 1.532 122.627 121.223 -0.213 0.000 2.408 174 L HA 0.844 5.184 4.340 0.000 0.000 0.268 174 L C -1.667 175.060 176.870 -0.238 0.000 0.986 174 L CA -0.469 54.181 54.840 -0.316 0.000 0.820 174 L CB 2.054 43.692 42.059 -0.703 0.000 1.303 174 L HN 0.739 nan 8.230 nan 0.000 0.411 175 V N 3.883 123.695 119.914 -0.172 0.000 2.487 175 V HA 0.732 4.852 4.120 0.000 0.000 0.298 175 V C 0.575 176.581 176.094 -0.146 0.000 1.028 175 V CA -0.430 61.791 62.300 -0.131 0.000 0.860 175 V CB 1.558 33.336 31.823 -0.074 0.000 0.991 175 V HN 0.913 nan 8.190 nan 0.000 0.427 176 G N 2.547 111.250 108.800 -0.161 0.000 2.415 176 G HA2 0.460 4.420 3.960 0.000 0.000 0.269 176 G HA3 0.460 4.420 3.960 0.000 0.000 0.269 176 G C 0.458 175.292 174.900 -0.110 0.000 1.209 176 G CA -0.121 44.881 45.100 -0.163 0.000 0.835 176 G HN 0.515 nan 8.290 nan 0.000 0.534 177 V N 1.544 121.401 119.914 -0.095 0.000 2.854 177 V HA 0.078 4.198 4.120 0.000 0.000 0.236 177 V C 1.809 177.866 176.094 -0.061 0.000 1.157 177 V CA 1.253 63.512 62.300 -0.068 0.000 1.187 177 V CB -0.124 31.665 31.823 -0.057 0.000 0.949 177 V HN 0.843 nan 8.190 nan 0.000 0.488 178 S N 0.398 116.060 115.700 -0.065 0.000 2.600 178 S HA 0.054 4.524 4.470 0.000 0.000 0.265 178 S C 0.729 175.293 174.600 -0.061 0.000 1.325 178 S CA -0.110 58.057 58.200 -0.055 0.000 1.002 178 S CB 0.820 63.990 63.200 -0.050 0.000 0.921 178 S HN 0.342 nan 8.310 nan 0.000 0.554 179 D N 1.362 121.733 120.400 -0.047 0.000 2.178 179 D HA -0.022 4.618 4.640 0.000 0.000 0.201 179 D C 1.920 178.187 176.300 -0.055 0.000 0.980 179 D CA 1.614 55.587 54.000 -0.045 0.000 0.842 179 D CB -0.710 40.071 40.800 -0.031 0.000 0.948 179 D HN 0.729 nan 8.370 nan 0.000 0.472 180 T N -0.017 114.504 114.554 -0.055 0.000 2.737 180 T HA -0.081 4.269 4.350 0.000 0.000 0.265 180 T C 2.250 176.897 174.700 -0.089 0.000 1.038 180 T CA 0.714 62.779 62.100 -0.058 0.000 1.144 180 T CB -0.371 68.470 68.868 -0.046 0.000 0.866 180 T HN -0.022 nan 8.240 nan 0.000 0.434 181 V N 2.628 122.477 119.914 -0.109 0.000 2.343 181 V HA -0.128 3.992 4.120 0.000 0.000 0.247 181 V C 1.935 177.891 176.094 -0.230 0.000 1.051 181 V CA 1.407 63.606 62.300 -0.169 0.000 1.036 181 V CB -0.549 31.174 31.823 -0.166 0.000 0.654 181 V HN 0.463 nan 8.190 nan 0.000 0.451 182 N N -0.188 118.409 118.700 -0.171 0.000 2.434 182 N HA -0.002 4.738 4.740 0.000 0.000 0.196 182 N C 1.343 176.778 175.510 -0.125 0.000 1.183 182 N CA 0.441 53.390 53.050 -0.168 0.000 0.849 182 N CB 0.352 38.779 38.487 -0.100 0.000 0.992 182 N HN 0.621 nan 8.380 nan 0.000 0.460 183 Q N -0.871 118.858 119.800 -0.117 0.000 2.164 183 Q HA 0.311 4.651 4.340 0.000 0.000 0.226 183 Q C 1.500 177.466 176.000 -0.057 0.000 0.813 183 Q CA -0.179 55.586 55.803 -0.063 0.000 0.978 183 Q CB 0.539 29.254 28.738 -0.039 0.000 1.149 183 Q HN 0.278 nan 8.270 nan 0.000 0.489 184 M N -0.193 119.332 119.600 -0.125 0.000 2.149 184 M HA -0.115 4.365 4.480 0.000 0.000 0.261 184 M C 0.595 176.961 176.300 0.110 0.000 1.064 184 M CA 1.446 56.704 55.300 -0.070 0.000 1.102 184 M CB -0.026 32.467 32.600 -0.178 0.000 1.369 184 M HN 0.152 nan 8.290 nan 0.000 0.408 185 F N -0.112 119.752 119.950 -0.145 0.000 2.769 185 F HA 0.055 4.582 4.527 0.000 0.000 0.304 185 F C 2.135 177.883 175.800 -0.087 0.000 1.158 185 F CA 0.452 58.351 58.000 -0.168 0.000 1.398 185 F CB -1.624 37.165 39.000 -0.352 0.000 1.094 185 F HN 0.047 nan 8.300 nan 0.000 0.553 186 T N -0.312 114.309 114.554 0.111 0.000 3.113 186 T HA 0.018 4.368 4.350 0.000 0.000 0.256 186 T C 0.970 175.696 174.700 0.043 0.000 1.131 186 T CA 0.614 62.751 62.100 0.061 0.000 1.074 186 T CB 0.033 68.920 68.868 0.031 0.000 0.944 186 T HN 0.237 nan 8.240 nan 0.000 0.516 187 Q N 0.350 120.181 119.800 0.053 0.000 2.378 187 Q HA 0.346 4.686 4.340 0.000 0.000 0.276 187 Q C 0.744 176.750 176.000 0.011 0.000 1.083 187 Q CA -0.695 55.125 55.803 0.028 0.000 0.856 187 Q CB 1.474 30.229 28.738 0.028 0.000 1.383 187 Q HN 0.261 nan 8.270 nan 0.000 0.458 188 K N -1.067 119.330 120.400 -0.006 0.000 2.365 188 K HA 0.055 4.375 4.320 0.000 0.000 0.197 188 K C 0.593 177.169 176.600 -0.040 0.000 1.042 188 K CA 0.477 56.747 56.287 -0.029 0.000 0.987 188 K CB 0.277 32.764 32.500 -0.022 0.000 0.779 188 K HN 0.415 nan 8.250 nan 0.000 0.484 189 S N -0.033 115.657 115.700 -0.015 0.000 2.570 189 S HA 0.818 5.288 4.470 0.000 0.000 0.286 189 S C -0.871 173.746 174.600 0.029 0.000 1.099 189 S CA -0.499 57.696 58.200 -0.010 0.000 0.913 189 S CB 2.360 65.556 63.200 -0.007 0.000 1.085 189 S HN 0.372 nan 8.310 nan 0.000 0.480 190 A N 0.741 123.591 122.820 0.050 0.000 2.590 190 A HA 0.787 5.107 4.320 0.000 0.000 0.294 190 A C -0.687 176.967 177.584 0.117 0.000 1.046 190 A CA -0.448 51.653 52.037 0.105 0.000 0.684 190 A CB 1.192 20.322 19.000 0.217 0.000 1.279 190 A HN 1.356 nan 8.150 nan 0.000 0.415 191 T N 1.117 115.737 114.554 0.110 0.000 3.071 191 T HA 0.646 4.996 4.350 0.000 0.000 0.311 191 T C -1.519 173.255 174.700 0.124 0.000 1.042 191 T CA -0.221 61.949 62.100 0.117 0.000 1.028 191 T CB 0.312 69.226 68.868 0.077 0.000 1.068 191 T HN 0.629 nan 8.240 nan 0.000 0.451 192 I N 4.230 124.915 120.570 0.192 0.000 2.436 192 I HA 0.473 4.643 4.170 0.000 0.000 0.289 192 I C -0.325 175.964 176.117 0.287 0.000 1.010 192 I CA -0.704 60.718 61.300 0.205 0.000 1.098 192 I CB 2.132 40.240 38.000 0.180 0.000 1.266 192 I HN 0.506 nan 8.210 nan 0.000 0.434 193 Q N 7.098 127.019 119.800 0.201 0.000 2.310 193 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 193 Q C -1.855 174.250 176.000 0.174 0.000 1.025 193 Q CA -0.674 55.232 55.803 0.172 0.000 0.772 193 Q CB 2.115 30.911 28.738 0.096 0.000 1.253 193 Q HN 0.609 nan 8.270 nan 0.000 0.450 194 L N 4.156 125.513 121.223 0.223 0.000 2.319 194 L HA 0.601 4.941 4.340 0.000 0.000 0.281 194 L C -0.461 176.471 176.870 0.105 0.000 1.005 194 L CA -0.657 54.302 54.840 0.199 0.000 0.828 194 L CB 1.604 43.850 42.059 0.313 0.000 1.227 194 L HN 0.470 nan 8.230 nan 0.000 0.415 195 R N 4.515 125.014 120.500 -0.003 0.000 2.294 195 R HA 0.682 5.022 4.340 0.000 0.000 0.319 195 R C -1.072 175.055 176.300 -0.289 0.000 0.984 195 R CA -0.585 55.388 56.100 -0.211 0.000 0.861 195 R CB 1.554 31.723 30.300 -0.217 0.000 1.104 195 R HN 0.494 nan 8.270 nan 0.000 0.451 196 L N 4.048 125.034 121.223 -0.395 0.000 2.333 196 L HA 0.505 4.845 4.340 0.000 0.000 0.280 196 L C -0.985 175.505 176.870 -0.634 0.000 1.004 196 L CA -0.983 53.617 54.840 -0.400 0.000 0.820 196 L CB 0.878 42.864 42.059 -0.123 0.000 1.247 196 L HN 0.516 nan 8.230 nan 0.000 0.416 197 Y N 2.216 122.311 120.300 -0.342 0.000 2.429 197 Y HA 0.627 5.177 4.550 0.000 0.000 0.342 197 Y C -0.415 175.236 175.900 -0.415 0.000 1.004 197 Y CA -0.611 57.375 58.100 -0.189 0.000 1.075 197 Y CB 1.996 40.423 38.460 -0.054 0.000 1.214 197 Y HN 0.281 nan 8.280 nan 0.000 0.455 198 F N 1.284 121.425 119.950 0.318 0.000 2.563 198 F HA 0.360 4.887 4.527 0.000 0.000 0.316 198 F C -0.017 175.944 175.800 0.270 0.000 1.076 198 F CA -1.288 56.878 58.000 0.277 0.000 0.921 198 F CB 1.406 40.586 39.000 0.299 0.000 1.209 198 F HN 0.516 nan 8.300 nan 0.000 0.462 199 D N -0.487 120.138 120.400 0.376 0.000 2.398 199 D HA 0.105 4.745 4.640 0.000 0.000 0.264 199 D C 1.177 177.671 176.300 0.322 0.000 1.263 199 D CA -0.139 54.014 54.000 0.254 0.000 1.037 199 D CB 0.106 41.007 40.800 0.168 0.000 1.101 199 D HN 0.423 nan 8.370 nan 0.000 0.551 200 S N -1.611 114.214 115.700 0.208 0.000 2.507 200 S HA -0.090 4.380 4.470 0.000 0.000 0.235 200 S C 1.480 176.258 174.600 0.296 0.000 0.988 200 S CA 0.500 58.840 58.200 0.232 0.000 0.944 200 S CB -0.488 62.778 63.200 0.110 0.000 0.762 200 S HN 0.348 nan 8.310 nan 0.000 0.526 201 S N 0.411 116.255 115.700 0.241 0.000 2.575 201 S HA 0.460 4.930 4.470 0.000 0.000 0.215 201 S C 1.328 176.046 174.600 0.198 0.000 0.966 201 S CA 0.290 58.606 58.200 0.192 0.000 0.911 201 S CB 0.055 63.342 63.200 0.145 0.000 0.780 201 S HN 1.021 nan 8.310 nan 0.000 0.514 202 G N 2.361 111.324 108.800 0.272 0.000 2.143 202 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 202 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 202 G C -0.311 174.780 174.900 0.320 0.000 0.991 202 G CA -0.403 44.810 45.100 0.190 0.000 0.689 202 G HN 0.445 nan 8.290 nan 0.000 0.522 203 N N -0.096 118.819 118.700 0.358 0.000 2.473 203 N HA 0.474 5.214 4.740 0.000 0.000 0.291 203 N C 0.247 175.975 175.510 0.363 0.000 1.083 203 N CA -0.636 52.615 53.050 0.334 0.000 0.951 203 N CB 1.774 40.380 38.487 0.199 0.000 1.164 203 N HN 0.271 nan 8.380 nan 0.000 0.480 204 L N 2.080 123.458 121.223 0.258 0.000 2.499 204 L HA 0.091 4.431 4.340 0.000 0.000 0.273 204 L C -0.362 176.495 176.870 -0.022 0.000 1.195 204 L CA 0.332 55.135 54.840 -0.062 0.000 0.882 204 L CB 0.091 42.115 42.059 -0.058 0.000 1.133 204 L HN 0.393 nan 8.230 nan 0.000 0.483 205 L N 6.492 127.673 121.223 -0.070 0.000 2.302 205 L HA 0.170 4.510 4.340 0.000 0.000 0.285 205 L C 1.416 178.286 176.870 -0.000 0.000 1.090 205 L CA -0.183 54.658 54.840 0.003 0.000 0.866 205 L CB 0.470 42.550 42.059 0.035 0.000 1.244 205 L HN 0.786 nan 8.230 nan 0.000 0.435 206 T N 0.380 114.937 114.554 0.006 0.000 2.746 206 T HA -0.149 4.201 4.350 0.000 0.000 0.267 206 T C 1.268 175.979 174.700 0.018 0.000 1.039 206 T CA 1.414 63.519 62.100 0.009 0.000 1.142 206 T CB 0.016 68.893 68.868 0.014 0.000 0.866 206 T HN 0.573 nan 8.240 nan 0.000 0.444 207 D N 0.905 121.315 120.400 0.016 0.000 2.117 207 D HA -0.049 4.591 4.640 0.000 0.000 0.197 207 D C 2.140 178.453 176.300 0.022 0.000 0.987 207 D CA 1.056 55.063 54.000 0.013 0.000 0.829 207 D CB -0.160 40.641 40.800 0.001 0.000 0.961 207 D HN 0.424 nan 8.370 nan 0.000 0.460 208 E N -0.102 120.116 120.200 0.030 0.000 2.299 208 E HA 0.104 4.454 4.350 0.000 0.000 0.193 208 E C 0.395 177.110 176.600 0.192 0.000 0.998 208 E CA 0.168 56.596 56.400 0.046 0.000 0.851 208 E CB 0.339 29.995 29.700 -0.073 0.000 0.795 208 E HN -0.040 nan 8.360 nan 0.000 0.492 209 S N 0.228 116.024 115.700 0.160 0.000 2.672 209 S HA 0.193 4.663 4.470 0.000 0.000 0.276 209 S C 0.566 175.209 174.600 0.071 0.000 1.207 209 S CA -0.623 57.654 58.200 0.128 0.000 1.002 209 S CB 1.111 64.316 63.200 0.009 0.000 0.998 209 S HN 0.129 nan 8.310 nan 0.000 0.542 210 N N 0.079 118.810 118.700 0.052 0.000 2.300 210 N HA 0.045 4.785 4.740 0.000 0.000 0.179 210 N C 0.090 175.624 175.510 0.039 0.000 1.016 210 N CA 0.214 53.294 53.050 0.050 0.000 0.876 210 N CB -0.073 38.453 38.487 0.064 0.000 0.979 210 N HN 0.367 nan 8.380 nan 0.000 0.432 211 L N 1.403 122.646 121.223 0.034 0.000 2.361 211 L HA 0.112 4.452 4.340 0.000 0.000 0.278 211 L C 0.510 177.390 176.870 0.016 0.000 1.113 211 L CA 0.359 55.218 54.840 0.031 0.000 0.849 211 L CB 0.685 42.771 42.059 0.045 0.000 1.155 211 L HN -0.078 nan 8.230 nan 0.000 0.452 212 K N 5.743 126.153 120.400 0.017 0.000 2.355 212 K HA 0.378 4.698 4.320 0.000 0.000 0.198 212 K C -0.297 176.312 176.600 0.015 0.000 1.039 212 K CA 0.339 56.634 56.287 0.014 0.000 1.075 212 K CB 0.331 32.837 32.500 0.011 0.000 0.870 212 K HN 0.534 nan 8.250 nan 0.000 0.540 213 I N 2.891 123.473 120.570 0.019 0.000 2.436 213 I HA 0.236 4.406 4.170 0.000 0.000 0.289 213 I C -2.480 173.661 176.117 0.041 0.000 1.010 213 I CA -2.467 58.847 61.300 0.023 0.000 1.098 213 I CB 1.987 39.995 38.000 0.013 0.000 1.266 213 I HN -0.266 nan 8.210 nan 0.000 0.434 214 P HA 0.157 nan 4.420 nan 0.000 0.269 214 P C -0.376 176.983 177.300 0.098 0.000 1.209 214 P CA -0.130 63.016 63.100 0.077 0.000 0.776 214 P CB 0.506 32.251 31.700 0.074 0.000 0.876 215 L N 2.387 123.696 121.223 0.142 0.000 2.472 215 L HA 0.339 4.679 4.340 0.000 0.000 0.260 215 L C 1.153 178.101 176.870 0.130 0.000 1.209 215 L CA 0.152 55.085 54.840 0.154 0.000 0.817 215 L CB -0.058 42.114 42.059 0.189 0.000 1.106 215 L HN 0.490 nan 8.230 nan 0.000 0.479 216 K N -0.354 120.145 120.400 0.165 0.000 2.533 216 K HA 0.429 4.749 4.320 0.000 0.000 0.272 216 K C -1.421 175.243 176.600 0.108 0.000 0.985 216 K CA -1.023 55.347 56.287 0.137 0.000 0.876 216 K CB 1.307 33.904 32.500 0.161 0.000 1.452 216 K HN 0.293 nan 8.250 nan 0.000 0.439 217 N N 1.263 119.970 118.700 0.011 0.000 2.467 217 N HA 0.036 4.776 4.740 0.000 0.000 0.262 217 N C 0.424 175.864 175.510 -0.116 0.000 1.234 217 N CA -0.263 52.718 53.050 -0.116 0.000 0.952 217 N CB 1.482 39.928 38.487 -0.068 0.000 1.158 217 N HN 0.694 nan 8.380 nan 0.000 0.463 218 K N 0.049 120.218 120.400 -0.385 0.000 2.155 218 K HA -0.017 4.303 4.320 0.000 0.000 0.203 218 K C -0.154 176.391 176.600 -0.091 0.000 1.052 218 K CA 0.830 56.865 56.287 -0.419 0.000 0.948 218 K CB 0.174 32.194 32.500 -0.800 0.000 0.728 218 K HN 0.543 nan 8.250 nan 0.000 0.448 219 S N -0.273 115.377 115.700 -0.082 0.000 2.112 219 S HA 0.573 5.043 4.470 0.000 0.000 0.151 219 S C -0.463 174.135 174.600 -0.002 0.000 1.723 219 S CA -0.520 57.668 58.200 -0.020 0.000 1.263 219 S CB 1.214 64.395 63.200 -0.032 0.000 1.194 219 S HN 0.376 nan 8.310 nan 0.000 0.419 230 S N 0.863 116.653 115.700 0.150 0.000 2.727 230 S HA -0.002 4.468 4.470 0.000 0.000 0.226 230 S C 1.799 176.504 174.600 0.174 0.000 0.963 230 S CA 0.449 58.787 58.200 0.230 0.000 0.950 230 S CB -0.028 63.239 63.200 0.113 0.000 0.779 230 S HN 0.724 nan 8.310 nan 0.000 0.532 231 K N 2.059 122.504 120.400 0.074 0.000 2.103 231 K HA -0.117 4.203 4.320 0.000 0.000 0.207 231 K C 1.955 178.490 176.600 -0.108 0.000 1.048 231 K CA 1.298 57.557 56.287 -0.046 0.000 0.930 231 K CB -0.294 32.225 32.500 0.032 0.000 0.716 231 K HN 0.395 nan 8.250 nan 0.000 0.444 232 A N -0.207 122.570 122.820 -0.071 0.000 2.209 232 A HA -0.018 4.302 4.320 0.000 0.000 0.212 232 A C 1.310 178.713 177.584 -0.302 0.000 1.158 232 A CA 0.646 52.562 52.037 -0.201 0.000 0.742 232 A CB -0.402 18.430 19.000 -0.280 0.000 0.790 232 A HN 0.341 nan 8.150 nan 0.000 0.472 233 F N -0.851 119.028 119.950 -0.118 0.000 2.776 233 F HA 0.238 4.765 4.527 0.000 0.000 0.300 233 F C 1.061 176.820 175.800 -0.069 0.000 1.116 233 F CA 0.004 57.950 58.000 -0.090 0.000 1.375 233 F CB 0.062 39.007 39.000 -0.090 0.000 1.109 233 F HN 0.050 nan 8.300 nan 0.000 0.585 234 M N 2.195 121.742 119.600 -0.088 0.000 2.255 234 M HA 0.219 4.699 4.480 0.000 0.000 0.336 234 M C -2.312 173.955 176.300 -0.055 0.000 1.135 234 M CA -2.170 52.949 55.300 -0.301 0.000 1.145 234 M CB -0.065 31.929 32.600 -1.010 0.000 1.473 234 M HN -0.261 nan 8.290 nan 0.000 0.462 235 P HA 0.014 nan 4.420 nan 0.000 0.267 235 P C -0.203 177.184 177.300 0.145 0.000 1.205 235 P CA -0.033 62.960 63.100 -0.178 0.000 0.765 235 P CB 0.327 31.664 31.700 -0.605 0.000 0.828 236 S N 2.486 118.346 115.700 0.267 0.000 2.537 236 S HA 0.029 4.499 4.470 0.000 0.000 0.286 236 S C 1.363 176.060 174.600 0.163 0.000 1.299 236 S CA 0.057 58.367 58.200 0.184 0.000 1.067 236 S CB -0.396 62.851 63.200 0.078 0.000 0.864 236 S HN 0.426 nan 8.310 nan 0.000 0.494 237 T N 4.631 119.297 114.554 0.187 0.000 3.035 237 T HA -0.030 4.320 4.350 0.000 0.000 0.268 237 T C 1.721 176.446 174.700 0.043 0.000 1.109 237 T CA 1.548 63.727 62.100 0.131 0.000 1.119 237 T CB -0.241 68.738 68.868 0.185 0.000 0.900 237 T HN 0.769 nan 8.240 nan 0.000 0.503 238 T N 1.640 116.199 114.554 0.009 0.000 2.770 238 T HA 0.091 4.441 4.350 0.000 0.000 0.258 238 T C 2.416 177.034 174.700 -0.138 0.000 1.039 238 T CA 1.005 63.080 62.100 -0.041 0.000 1.143 238 T CB -0.393 68.455 68.868 -0.033 0.000 0.866 238 T HN 0.379 nan 8.240 nan 0.000 0.428 239 A N 0.672 123.329 122.820 -0.272 0.000 1.929 239 A HA 0.061 4.381 4.320 0.000 0.000 0.216 239 A C 0.292 177.431 177.584 -0.741 0.000 1.176 239 A CA 0.895 52.580 52.037 -0.587 0.000 0.628 239 A CB -0.445 18.019 19.000 -0.894 0.000 0.816 239 A HN 0.607 nan 8.150 nan 0.000 0.444 240 Y N 0.178 120.432 120.300 -0.076 0.000 2.787 240 Y HA 0.391 4.941 4.550 0.000 0.000 0.352 240 Y C -2.691 173.084 175.900 -0.209 0.000 1.027 240 Y CA -3.678 54.330 58.100 -0.152 0.000 1.219 240 Y CB 0.533 38.861 38.460 -0.219 0.000 1.110 240 Y HN 0.147 nan 8.280 nan 0.000 0.614 241 P HA 0.197 nan 4.420 nan 0.000 0.278 241 P C -0.613 176.597 177.300 -0.151 0.000 1.266 241 P CA -0.438 62.626 63.100 -0.059 0.000 0.807 241 P CB 1.198 32.903 31.700 0.009 0.000 1.094 242 F N 0.675 120.631 119.950 0.010 0.000 2.456 242 F HA 0.208 4.736 4.527 0.000 0.000 0.358 242 F C 1.299 177.103 175.800 0.006 0.000 1.095 242 F CA 0.367 58.370 58.000 0.004 0.000 1.216 242 F CB 0.032 39.027 39.000 -0.007 0.000 1.125 242 F HN 0.105 nan 8.300 nan 0.000 0.549 243 N N 0.378 119.172 118.700 0.157 0.000 2.487 243 N HA 0.203 4.943 4.740 0.000 0.000 0.292 243 N C 0.573 176.139 175.510 0.094 0.000 1.108 243 N CA -0.330 52.779 53.050 0.097 0.000 0.956 243 N CB 1.504 40.030 38.487 0.065 0.000 1.176 243 N HN 0.606 nan 8.380 nan 0.000 0.484 244 T N -3.116 111.478 114.554 0.066 0.000 3.223 244 T HA 0.210 4.560 4.350 0.000 0.000 0.259 244 T C 0.424 175.148 174.700 0.041 0.000 1.015 244 T CA -0.264 61.866 62.100 0.049 0.000 0.908 244 T CB -0.563 68.327 68.868 0.036 0.000 1.054 244 T HN 0.595 nan 8.240 nan 0.000 0.567 245 T N -2.488 112.094 114.554 0.046 0.000 2.731 245 T HA 0.389 4.739 4.350 0.000 0.000 0.300 245 T C 0.820 175.548 174.700 0.047 0.000 1.283 245 T CA 0.016 62.140 62.100 0.040 0.000 1.005 245 T CB 1.207 70.095 68.868 0.034 0.000 1.420 245 T HN -0.027 nan 8.240 nan 0.000 0.503 246 T N -0.621 113.959 114.554 0.043 0.000 3.088 246 T HA 0.169 4.519 4.350 0.000 0.000 0.259 246 T C 1.045 175.780 174.700 0.057 0.000 1.122 246 T CA -0.133 61.997 62.100 0.050 0.000 1.095 246 T CB -0.169 68.722 68.868 0.038 0.000 0.930 246 T HN 0.627 nan 8.240 nan 0.000 0.508 247 R N 3.347 123.877 120.500 0.050 0.000 2.343 247 R HA 0.051 4.391 4.340 0.000 0.000 0.326 247 R C -0.509 175.836 176.300 0.076 0.000 1.055 247 R CA 0.463 56.596 56.100 0.055 0.000 0.961 247 R CB -0.114 30.210 30.300 0.041 0.000 0.978 247 R HN 0.437 nan 8.270 nan 0.000 0.443 248 D N 1.505 121.971 120.400 0.111 0.000 2.583 248 D HA 0.008 4.648 4.640 0.000 0.000 0.282 248 D C 0.251 176.703 176.300 0.253 0.000 1.485 248 D CA -0.333 53.761 54.000 0.156 0.000 0.834 248 D CB -0.185 40.725 40.800 0.183 0.000 1.258 248 D HN 0.283 nan 8.370 nan 0.000 0.470 249 S N 0.848 116.661 115.700 0.189 0.000 2.400 249 S HA -0.162 4.308 4.470 0.000 0.000 0.232 249 S C 1.473 176.213 174.600 0.234 0.000 1.025 249 S CA 1.224 59.545 58.200 0.202 0.000 0.993 249 S CB -0.113 63.147 63.200 0.099 0.000 0.808 249 S HN 0.394 nan 8.310 nan 0.000 0.478 250 E N 0.623 120.922 120.200 0.165 0.000 2.502 250 E HA 0.057 4.407 4.350 0.000 0.000 0.194 250 E C 0.756 177.459 176.600 0.171 0.000 1.062 250 E CA 0.132 56.620 56.400 0.147 0.000 0.867 250 E CB -0.027 29.731 29.700 0.097 0.000 0.888 250 E HN 0.417 nan 8.360 nan 0.000 0.510 251 N N -0.629 118.136 118.700 0.110 0.000 2.336 251 N HA 0.036 4.776 4.740 0.000 0.000 0.189 251 N C -0.911 174.403 175.510 -0.325 0.000 1.113 251 N CA 0.232 53.233 53.050 -0.081 0.000 0.858 251 N CB 0.387 38.740 38.487 -0.224 0.000 0.970 251 N HN 0.081 nan 8.380 nan 0.000 0.471 252 Y N 0.103 120.304 120.300 -0.165 0.000 2.360 252 Y HA 0.498 5.048 4.550 0.000 0.000 0.337 252 Y C 0.047 175.707 175.900 -0.400 0.000 1.039 252 Y CA -0.825 57.062 58.100 -0.355 0.000 1.109 252 Y CB 1.371 39.593 38.460 -0.396 0.000 1.201 252 Y HN -0.194 nan 8.280 nan 0.000 0.458 253 I N 3.335 123.706 120.570 -0.331 0.000 2.441 253 I HA 0.350 4.520 4.170 0.000 0.000 0.295 253 I C -0.826 175.077 176.117 -0.358 0.000 0.994 253 I CA -0.540 60.628 61.300 -0.220 0.000 1.144 253 I CB 1.281 39.239 38.000 -0.069 0.000 1.314 253 I HN 0.649 nan 8.210 nan 0.000 0.445 254 H N 3.082 122.198 119.070 0.076 0.000 2.690 254 H HA 0.850 5.406 4.556 0.000 0.000 0.368 254 H C 0.078 175.431 175.328 0.042 0.000 1.150 254 H CA -0.625 55.420 56.048 -0.005 0.000 1.174 254 H CB 2.185 31.932 29.762 -0.025 0.000 1.684 254 H HN 0.775 nan 8.280 nan 0.000 0.538 255 G N 0.666 109.473 108.800 0.011 0.000 2.490 255 G HA2 0.453 4.413 3.960 0.000 0.000 0.308 255 G HA3 0.453 4.413 3.960 0.000 0.000 0.308 255 G C -1.831 172.937 174.900 -0.220 0.000 1.286 255 G CA -0.720 44.384 45.100 0.006 0.000 0.825 255 G HN 0.513 nan 8.290 nan 0.000 0.479 256 I N 0.503 120.992 120.570 -0.135 0.000 2.569 256 I HA 0.471 4.641 4.170 0.000 0.000 0.290 256 I C 0.280 176.249 176.117 -0.246 0.000 1.088 256 I CA -0.822 60.327 61.300 -0.251 0.000 1.047 256 I CB 1.960 39.826 38.000 -0.224 0.000 1.237 256 I HN 0.932 nan 8.210 nan 0.000 0.421 257 C N 3.071 122.166 119.300 -0.341 0.000 3.157 257 C HA 0.791 5.251 4.460 0.000 0.000 0.368 257 C C -1.040 173.650 174.990 -0.500 0.000 1.623 257 C CA -0.916 57.969 59.018 -0.222 0.000 1.530 257 C CB 1.441 29.228 27.740 0.079 0.000 2.152 257 C HN 0.649 nan 8.230 nan 0.000 0.456 258 Y N -1.239 119.124 120.300 0.105 0.000 2.524 258 Y HA 0.595 5.145 4.550 0.000 0.000 0.347 258 Y C -0.712 175.281 175.900 0.155 0.000 1.005 258 Y CA -0.617 57.544 58.100 0.102 0.000 1.025 258 Y CB 1.435 39.932 38.460 0.062 0.000 1.275 258 Y HN 0.822 nan 8.280 nan 0.000 0.460 259 Y N 2.809 123.208 120.300 0.165 0.000 2.352 259 Y HA 0.618 5.168 4.550 0.000 0.000 0.339 259 Y C -0.906 175.065 175.900 0.119 0.000 0.992 259 Y CA -1.575 56.605 58.100 0.134 0.000 1.100 259 Y CB 1.203 39.732 38.460 0.114 0.000 1.192 259 Y HN 0.640 nan 8.280 nan 0.000 0.458 260 M N 6.345 125.605 119.600 -0.566 0.000 2.084 260 M HA 0.194 4.674 4.480 0.000 0.000 0.351 260 M C 0.215 176.006 176.300 -0.848 0.000 1.240 260 M CA -0.606 54.393 55.300 -0.501 0.000 1.083 260 M CB 0.901 33.339 32.600 -0.271 0.000 1.593 260 M HN 0.866 nan 8.290 nan 0.000 0.463 261 T N -0.277 114.030 114.554 -0.412 0.000 2.932 261 T HA 0.058 4.408 4.350 0.000 0.000 0.312 261 T C 1.246 175.899 174.700 -0.079 0.000 1.071 261 T CA -0.177 61.839 62.100 -0.140 0.000 1.128 261 T CB 0.759 69.675 68.868 0.081 0.000 0.984 261 T HN 0.782 nan 8.240 nan 0.000 0.549 262 S N 1.686 117.417 115.700 0.053 0.000 2.414 262 S HA -0.103 4.367 4.470 0.000 0.000 0.227 262 S C 1.657 176.315 174.600 0.096 0.000 1.022 262 S CA 0.336 58.574 58.200 0.063 0.000 0.958 262 S CB -0.930 62.337 63.200 0.111 0.000 0.797 262 S HN 0.823 nan 8.310 nan 0.000 0.493 263 Y N 3.930 124.236 120.300 0.011 0.000 2.117 263 Y HA 0.016 4.566 4.550 0.000 0.000 0.277 263 Y C 1.856 177.754 175.900 -0.002 0.000 1.104 263 Y CA 2.090 60.196 58.100 0.010 0.000 1.089 263 Y CB -0.468 38.005 38.460 0.021 0.000 0.999 263 Y HN 0.441 nan 8.280 nan 0.000 0.480 264 D N -0.979 119.292 120.400 -0.215 0.000 2.398 264 D HA 0.128 4.768 4.640 0.000 0.000 0.210 264 D C 1.081 177.301 176.300 -0.134 0.000 1.094 264 D CA 0.877 54.678 54.000 -0.331 0.000 0.839 264 D CB -0.111 40.541 40.800 -0.247 0.000 0.963 264 D HN 0.423 nan 8.370 nan 0.000 0.506 265 R N -0.670 119.786 120.500 -0.074 0.000 3.644 265 R HA -0.062 4.278 4.340 0.000 0.000 0.308 265 R C 0.719 176.984 176.300 -0.058 0.000 1.161 265 R CA 1.138 57.191 56.100 -0.077 0.000 0.819 265 R CB -3.074 27.174 30.300 -0.086 0.000 1.363 265 R HN 0.969 nan 8.270 nan 0.000 0.479 266 S N -0.033 115.654 115.700 -0.021 0.000 2.572 266 S HA 0.675 5.145 4.470 0.000 0.000 0.279 266 S C 0.484 175.080 174.600 -0.005 0.000 1.341 266 S CA 0.150 58.351 58.200 0.000 0.000 1.043 266 S CB 0.515 63.739 63.200 0.041 0.000 0.887 266 S HN 0.950 nan 8.310 nan 0.000 0.516 267 L N 3.665 124.896 121.223 0.013 0.000 2.281 267 L HA 0.418 4.758 4.340 0.000 0.000 0.285 267 L C -0.173 176.785 176.870 0.146 0.000 1.074 267 L CA -0.388 54.490 54.840 0.063 0.000 0.817 267 L CB 1.146 43.207 42.059 0.003 0.000 1.168 267 L HN 0.443 nan 8.230 nan 0.000 0.434 268 V N 6.506 126.533 119.914 0.188 0.000 2.370 268 V HA 0.423 4.543 4.120 0.000 0.000 0.283 268 V C -2.120 174.059 176.094 0.142 0.000 1.023 268 V CA -1.803 60.587 62.300 0.150 0.000 0.857 268 V CB 1.691 33.579 31.823 0.110 0.000 0.985 268 V HN 0.625 nan 8.190 nan 0.000 0.443 269 P HA 0.303 nan 4.420 nan 0.000 0.271 269 P C -0.958 176.243 177.300 -0.164 0.000 1.216 269 P CA 0.024 63.041 63.100 -0.139 0.000 0.771 269 P CB 0.483 32.137 31.700 -0.077 0.000 0.864 270 L N 3.513 124.601 121.223 -0.223 0.000 2.349 270 L HA 0.374 4.714 4.340 0.000 0.000 0.278 270 L C 0.276 177.063 176.870 -0.139 0.000 0.996 270 L CA -0.819 53.959 54.840 -0.102 0.000 0.825 270 L CB 1.324 43.417 42.059 0.057 0.000 1.243 270 L HN 0.239 nan 8.230 nan 0.000 0.412 271 N N 3.788 122.419 118.700 -0.114 0.000 2.452 271 N HA 0.195 4.935 4.740 0.000 0.000 0.266 271 N C -0.630 174.763 175.510 -0.195 0.000 1.209 271 N CA 0.028 52.988 53.050 -0.149 0.000 0.929 271 N CB 1.928 40.347 38.487 -0.112 0.000 1.063 271 N HN 0.425 nan 8.380 nan 0.000 0.472 272 I N 1.328 121.682 120.570 -0.360 0.000 2.404 272 I HA 0.273 4.443 4.170 0.000 0.000 0.293 272 I C -0.306 175.538 176.117 -0.455 0.000 0.992 272 I CA -0.321 60.623 61.300 -0.593 0.000 1.149 272 I CB 1.157 38.562 38.000 -0.993 0.000 1.315 272 I HN 0.452 nan 8.210 nan 0.000 0.446 273 S N 7.487 122.971 115.700 -0.358 0.000 2.521 273 S HA 0.735 5.205 4.470 0.000 0.000 0.295 273 S C -0.784 173.619 174.600 -0.328 0.000 1.098 273 S CA -0.733 57.340 58.200 -0.211 0.000 0.999 273 S CB 1.265 64.518 63.200 0.089 0.000 1.034 273 S HN 0.537 nan 8.310 nan 0.000 0.483 274 I N 3.386 123.729 120.570 -0.379 0.000 2.389 274 I HA 0.369 4.539 4.170 0.000 0.000 0.288 274 I C -0.275 175.498 176.117 -0.573 0.000 0.999 274 I CA -0.519 60.454 61.300 -0.545 0.000 1.129 274 I CB 1.834 39.449 38.000 -0.641 0.000 1.288 274 I HN 0.569 nan 8.210 nan 0.000 0.444 275 M N 7.400 126.610 119.600 -0.651 0.000 2.180 275 M HA 0.501 4.981 4.480 0.000 0.000 0.350 275 M C -1.398 174.489 176.300 -0.689 0.000 1.125 275 M CA -0.653 54.154 55.300 -0.822 0.000 1.031 275 M CB 1.150 33.233 32.600 -0.862 0.000 1.623 275 M HN 0.477 nan 8.290 nan 0.000 0.451 276 L N 6.106 126.914 121.223 -0.692 0.000 2.282 276 L HA 0.390 4.730 4.340 0.000 0.000 0.288 276 L C 0.601 177.169 176.870 -0.503 0.000 1.033 276 L CA -0.694 53.759 54.840 -0.644 0.000 0.807 276 L CB 0.942 42.438 42.059 -0.937 0.000 1.209 276 L HN 0.900 nan 8.230 nan 0.000 0.423 277 N N 1.601 120.027 118.700 -0.457 0.000 1.276 277 N HA -0.434 4.307 4.740 0.000 0.000 0.137 277 N C 1.175 176.337 175.510 -0.580 0.000 0.642 277 N CA 1.499 54.134 53.050 -0.691 0.000 0.986 277 N CB -0.932 36.911 38.487 -1.074 0.000 1.277 277 N HN 0.902 nan 8.380 nan 0.000 0.495 278 S N -1.158 114.141 115.700 -0.668 0.000 3.467 278 S HA -0.269 4.201 4.470 0.000 0.000 0.248 278 S C -0.372 174.265 174.600 0.063 0.000 1.578 278 S CA 1.963 60.020 58.200 -0.239 0.000 3.513 278 S CB -0.846 62.218 63.200 -0.227 0.000 0.732 278 S HN 0.685 nan 8.310 nan 0.000 0.470 279 R N 1.712 122.292 120.500 0.133 0.000 2.598 279 R HA 0.709 5.049 4.340 0.000 0.000 0.279 279 R C -0.013 176.544 176.300 0.428 0.000 0.984 279 R CA 0.088 56.343 56.100 0.258 0.000 0.999 279 R CB 1.087 31.479 30.300 0.153 0.000 1.114 279 R HN 0.565 nan 8.270 nan 0.000 0.493 280 T N 0.373 115.074 114.554 0.245 0.000 2.906 280 T HA 0.561 4.911 4.350 0.000 0.000 0.295 280 T C 0.678 175.349 174.700 -0.048 0.000 1.061 280 T CA -0.739 61.406 62.100 0.074 0.000 1.000 280 T CB 0.856 69.609 68.868 -0.192 0.000 1.103 280 T HN 0.640 nan 8.240 nan 0.000 0.486 281 I N 1.029 121.486 120.570 -0.189 0.000 4.240 281 I HA 0.504 4.674 4.170 0.000 0.000 0.331 281 I C 0.158 176.158 176.117 -0.195 0.000 1.381 281 I CA -0.589 60.593 61.300 -0.197 0.000 1.136 281 I CB 0.319 38.163 38.000 -0.259 0.000 1.137 281 I HN 0.528 nan 8.210 nan 0.000 0.411 282 S N -0.056 115.522 115.700 -0.203 0.000 2.643 282 S HA 0.246 4.716 4.470 0.000 0.000 0.266 282 S C 0.464 174.971 174.600 -0.155 0.000 1.130 282 S CA -0.017 58.087 58.200 -0.159 0.000 0.817 282 S CB 1.023 64.129 63.200 -0.156 0.000 1.107 282 S HN 0.215 nan 8.310 nan 0.000 0.471 283 S N 0.715 116.343 115.700 -0.120 0.000 2.522 283 S HA -0.063 4.407 4.470 0.000 0.000 0.227 283 S C 1.098 175.635 174.600 -0.105 0.000 0.986 283 S CA 0.867 58.998 58.200 -0.115 0.000 0.929 283 S CB -0.911 62.239 63.200 -0.084 0.000 0.769 283 S HN 0.782 nan 8.310 nan 0.000 0.529 284 N N 1.484 120.130 118.700 -0.089 0.000 2.463 284 N HA 0.054 4.795 4.740 0.000 0.000 0.181 284 N C 0.085 175.572 175.510 -0.039 0.000 1.078 284 N CA 0.118 53.136 53.050 -0.052 0.000 0.902 284 N CB -0.535 37.932 38.487 -0.033 0.000 0.970 284 N HN 0.322 nan 8.380 nan 0.000 0.451 285 V N 1.106 120.969 119.914 -0.084 0.000 2.455 285 V HA 0.425 4.545 4.120 0.000 0.000 0.273 285 V C 1.006 177.032 176.094 -0.113 0.000 1.045 285 V CA -0.077 62.204 62.300 -0.032 0.000 0.976 285 V CB 0.922 32.715 31.823 -0.049 0.000 0.993 285 V HN 0.365 nan 8.190 nan 0.000 0.475 286 A N 4.366 127.170 122.820 -0.026 0.000 2.127 286 A HA 0.450 4.770 4.320 0.000 0.000 0.204 286 A C 0.281 177.647 177.584 -0.363 0.000 1.243 286 A CA 0.398 52.260 52.037 -0.292 0.000 0.887 286 A CB 0.392 19.183 19.000 -0.348 0.000 0.933 286 A HN 0.673 nan 8.150 nan 0.000 0.479 287 Y N -1.915 118.644 120.300 0.432 0.000 2.609 287 Y HA 0.716 5.266 4.550 0.000 0.000 0.342 287 Y C -0.040 176.161 175.900 0.501 0.000 1.058 287 Y CA -0.790 57.575 58.100 0.443 0.000 1.055 287 Y CB 1.821 40.419 38.460 0.230 0.000 1.292 287 Y HN 0.228 nan 8.280 nan 0.000 0.476 288 A N 1.591 124.677 122.820 0.443 0.000 2.547 288 A HA 0.860 5.180 4.320 0.000 0.000 0.297 288 A C -1.847 175.723 177.584 -0.022 0.000 1.056 288 A CA -0.590 51.592 52.037 0.242 0.000 0.688 288 A CB 1.138 20.261 19.000 0.205 0.000 1.282 288 A HN 0.643 nan 8.150 nan 0.000 0.400 289 I N 1.368 121.889 120.570 -0.081 0.000 2.478 289 I HA 0.411 4.581 4.170 0.000 0.000 0.287 289 I C -0.457 175.372 176.117 -0.481 0.000 1.042 289 I CA -0.298 60.806 61.300 -0.327 0.000 1.067 289 I CB 2.153 40.029 38.000 -0.208 0.000 1.233 289 I HN 0.794 nan 8.210 nan 0.000 0.431 290 Q N 6.175 125.601 119.800 -0.623 0.000 2.333 290 Q HA 0.537 4.877 4.340 0.000 0.000 0.268 290 Q C -1.836 173.760 176.000 -0.673 0.000 1.007 290 Q CA -0.606 54.891 55.803 -0.509 0.000 0.810 290 Q CB 1.685 30.219 28.738 -0.341 0.000 1.264 290 Q HN 0.482 nan 8.270 nan 0.000 0.452 291 F N 1.986 121.785 119.950 -0.252 0.000 2.421 291 F HA 0.408 4.935 4.527 0.000 0.000 0.337 291 F C 0.209 175.767 175.800 -0.404 0.000 1.105 291 F CA -0.593 57.137 58.000 -0.449 0.000 1.049 291 F CB 1.557 40.252 39.000 -0.508 0.000 1.139 291 F HN 0.497 nan 8.300 nan 0.000 0.479 292 E N 3.798 123.770 120.200 -0.380 0.000 2.265 292 E HA 0.212 4.562 4.350 0.000 0.000 0.262 292 E C -1.771 174.649 176.600 -0.300 0.000 0.889 292 E CA -0.583 55.705 56.400 -0.186 0.000 0.789 292 E CB 1.120 30.777 29.700 -0.071 0.000 1.221 292 E HN 0.565 nan 8.360 nan 0.000 0.414 293 W N 3.465 124.769 121.300 0.007 0.000 2.469 293 W HA 0.420 5.080 4.660 0.000 0.000 0.320 293 W C -0.057 176.460 176.519 -0.002 0.000 1.086 293 W CA -0.848 56.487 57.345 -0.016 0.000 1.211 293 W CB 1.492 30.957 29.460 0.008 0.000 1.298 293 W HN 0.411 nan 8.180 nan 0.000 0.525 294 N N 3.126 121.918 118.700 0.153 0.000 2.399 294 N HA 0.265 5.005 4.740 0.000 0.000 0.280 294 N C -1.408 174.119 175.510 0.028 0.000 1.008 294 N CA -0.658 52.440 53.050 0.079 0.000 0.894 294 N CB 2.659 41.153 38.487 0.012 0.000 1.273 294 N HN 0.223 nan 8.380 nan 0.000 0.486 295 L N 2.871 124.100 121.223 0.009 0.000 2.275 295 L HA 0.414 4.754 4.340 0.000 0.000 0.288 295 L C -0.081 176.740 176.870 -0.081 0.000 1.046 295 L CA 0.048 54.819 54.840 -0.115 0.000 0.805 295 L CB 0.373 42.272 42.059 -0.266 0.000 1.193 295 L HN 0.536 nan 8.230 nan 0.000 0.426 296 N N 4.574 123.220 118.700 -0.090 0.000 2.725 296 N HA 0.542 5.282 4.740 0.000 0.000 0.248 296 N C -1.332 174.141 175.510 -0.063 0.000 1.402 296 N CA -0.208 52.804 53.050 -0.064 0.000 0.766 296 N CB 0.876 39.333 38.487 -0.050 0.000 1.223 296 N HN 0.803 nan 8.380 nan 0.000 0.515 297 A N 0.876 123.656 122.820 -0.067 0.000 2.288 297 A HA 0.651 4.971 4.320 0.000 0.000 0.328 297 A C 0.995 178.558 177.584 -0.034 0.000 1.123 297 A CA -0.209 51.796 52.037 -0.053 0.000 0.861 297 A CB 0.949 19.909 19.000 -0.067 0.000 1.272 297 A HN 0.532 nan 8.150 nan 0.000 0.490 298 K N -0.191 120.195 120.400 -0.023 0.000 2.296 298 K HA 0.205 4.525 4.320 0.000 0.000 0.200 298 K C 0.469 177.061 176.600 -0.014 0.000 1.048 298 K CA 1.767 58.045 56.287 -0.016 0.000 0.966 298 K CB -0.559 31.936 32.500 -0.009 0.000 0.754 298 K HN 0.938 nan 8.250 nan 0.000 0.466 299 E N -1.076 119.115 120.200 -0.015 0.000 2.412 299 E HA 0.379 4.729 4.350 0.000 0.000 0.279 299 E C -0.883 175.707 176.600 -0.016 0.000 0.984 299 E CA -0.557 55.836 56.400 -0.012 0.000 0.788 299 E CB 1.323 31.020 29.700 -0.006 0.000 1.277 299 E HN 0.070 nan 8.360 nan 0.000 0.455 300 S N 1.134 116.828 115.700 -0.010 0.000 2.533 300 S HA 0.142 4.612 4.470 0.000 0.000 0.282 300 S C -1.747 172.859 174.600 0.011 0.000 1.304 300 S CA -0.788 57.408 58.200 -0.007 0.000 1.063 300 S CB 0.634 63.839 63.200 0.008 0.000 0.881 300 S HN 0.466 nan 8.310 nan 0.000 0.493 301 P HA -0.026 nan 4.420 nan 0.000 0.216 301 P C 0.182 177.570 177.300 0.147 0.000 1.150 301 P CA 1.373 64.523 63.100 0.084 0.000 0.837 301 P CB 0.142 31.877 31.700 0.057 0.000 0.786 302 E N -1.949 118.329 120.200 0.129 0.000 2.359 302 E HA 0.309 4.659 4.350 0.000 0.000 0.266 302 E C 0.357 176.992 176.600 0.059 0.000 0.920 302 E CA -0.270 56.203 56.400 0.121 0.000 0.788 302 E CB 1.616 31.417 29.700 0.167 0.000 1.279 302 E HN -0.076 nan 8.360 nan 0.000 0.438 303 S N -0.230 115.489 115.700 0.032 0.000 2.526 303 S HA 0.236 4.706 4.470 0.000 0.000 0.220 303 S C 0.554 175.163 174.600 0.014 0.000 1.017 303 S CA -0.239 57.967 58.200 0.008 0.000 0.930 303 S CB 0.376 63.562 63.200 -0.023 0.000 0.856 303 S HN 0.308 nan 8.310 nan 0.000 0.497 304 N N 0.592 119.309 118.700 0.028 0.000 2.697 304 N HA 0.414 5.154 4.740 0.000 0.000 0.272 304 N C -1.352 174.179 175.510 0.035 0.000 1.381 304 N CA -0.778 52.287 53.050 0.025 0.000 0.797 304 N CB 1.705 40.204 38.487 0.019 0.000 1.523 304 N HN 0.213 nan 8.380 nan 0.000 0.518 305 I N 1.120 121.702 120.570 0.020 0.000 2.752 305 I HA 0.196 4.366 4.170 0.000 0.000 0.289 305 I C -0.325 175.812 176.117 0.033 0.000 1.197 305 I CA 0.494 61.802 61.300 0.013 0.000 1.432 305 I CB 0.061 38.061 38.000 -0.001 0.000 1.359 305 I HN 0.589 nan 8.210 nan 0.000 0.571 306 A N 4.681 127.524 122.820 0.037 0.000 2.589 306 A HA 0.466 4.786 4.320 0.000 0.000 0.296 306 A C -0.330 177.289 177.584 0.057 0.000 1.062 306 A CA -0.598 51.483 52.037 0.074 0.000 0.686 306 A CB 1.062 20.153 19.000 0.153 0.000 1.282 306 A HN 0.625 nan 8.150 nan 0.000 0.404 307 T N 2.254 116.843 114.554 0.059 0.000 2.792 307 T HA 0.227 4.577 4.350 0.000 0.000 0.286 307 T C 0.405 175.153 174.700 0.081 0.000 0.970 307 T CA 0.575 62.694 62.100 0.031 0.000 1.187 307 T CB -0.527 68.355 68.868 0.025 0.000 0.915 307 T HN 0.590 nan 8.240 nan 0.000 0.529 308 L N 5.612 126.799 121.223 -0.061 0.000 2.418 308 L HA 0.398 4.738 4.340 0.000 0.000 0.274 308 L C 0.521 177.368 176.870 -0.039 0.000 1.135 308 L CA 0.037 54.785 54.840 -0.153 0.000 0.870 308 L CB 0.334 42.083 42.059 -0.516 0.000 1.154 308 L HN 0.789 nan 8.230 nan 0.000 0.462 309 T N 0.303 114.954 114.554 0.162 0.000 2.912 309 T HA 0.583 4.933 4.350 0.000 0.000 0.299 309 T C -0.314 174.469 174.700 0.138 0.000 1.052 309 T CA -0.412 61.738 62.100 0.083 0.000 0.996 309 T CB 1.685 70.607 68.868 0.091 0.000 1.070 309 T HN 0.635 nan 8.240 nan 0.000 0.465 310 T N -0.055 114.478 114.554 -0.036 0.000 2.779 310 T HA 0.635 4.985 4.350 0.000 0.000 0.280 310 T C 0.428 175.152 174.700 0.040 0.000 0.987 310 T CA -0.612 61.477 62.100 -0.018 0.000 0.966 310 T CB 0.877 69.562 68.868 -0.306 0.000 0.933 310 T HN 1.078 nan 8.240 nan 0.000 0.442 311 S N 3.604 119.370 115.700 0.110 0.000 2.568 311 S HA 0.322 4.792 4.470 0.000 0.000 0.282 311 S C -2.520 172.094 174.600 0.022 0.000 1.338 311 S CA -0.991 57.264 58.200 0.091 0.000 1.045 311 S CB -0.516 62.780 63.200 0.159 0.000 0.873 311 S HN 0.608 nan 8.310 nan 0.000 0.516 312 P HA 0.195 nan 4.420 nan 0.000 0.265 312 P C -0.961 176.030 177.300 -0.516 0.000 1.193 312 P CA -0.010 62.856 63.100 -0.390 0.000 0.765 312 P CB 0.073 31.456 31.700 -0.528 0.000 0.823 313 F N 4.496 124.127 119.950 -0.532 0.000 2.458 313 F HA 0.559 5.086 4.527 0.000 0.000 0.336 313 F C -1.100 174.539 175.800 -0.268 0.000 1.114 313 F CA -1.194 56.537 58.000 -0.449 0.000 0.987 313 F CB 0.661 39.618 39.000 -0.072 0.000 1.130 313 F HN 0.144 nan 8.300 nan 0.000 0.458 314 F N 7.010 126.608 119.950 -0.586 0.000 2.450 314 F HA 0.659 5.186 4.527 0.000 0.000 0.332 314 F C -0.660 174.830 175.800 -0.517 0.000 1.093 314 F CA -0.999 56.757 58.000 -0.406 0.000 1.003 314 F CB 1.310 40.172 39.000 -0.229 0.000 1.151 314 F HN 0.417 nan 8.300 nan 0.000 0.474 315 F N -1.047 118.808 119.950 -0.157 0.000 2.713 315 F HA 0.828 5.355 4.527 0.000 0.000 0.311 315 F C -1.180 174.609 175.800 -0.020 0.000 1.141 315 F CA -1.168 56.766 58.000 -0.111 0.000 0.939 315 F CB 1.394 40.386 39.000 -0.013 0.000 1.325 315 F HN 0.279 nan 8.300 nan 0.000 0.453 316 S N 0.458 116.250 115.700 0.153 0.000 2.570 316 S HA 0.819 5.289 4.470 0.000 0.000 0.286 316 S C -1.852 172.871 174.600 0.205 0.000 1.099 316 S CA -0.736 57.473 58.200 0.014 0.000 0.913 316 S CB 2.039 65.230 63.200 -0.015 0.000 1.085 316 S HN 0.898 nan 8.310 nan 0.000 0.480 317 Y N -1.302 119.090 120.300 0.153 0.000 2.597 317 Y HA 0.702 5.252 4.550 0.000 0.000 0.340 317 Y C -1.223 174.798 175.900 0.202 0.000 1.097 317 Y CA -1.517 56.693 58.100 0.183 0.000 1.037 317 Y CB 0.106 38.590 38.460 0.040 0.000 1.305 317 Y HN 0.502 nan 8.280 nan 0.000 0.463 318 I N 4.502 125.422 120.570 0.584 0.000 2.517 318 I HA 0.237 4.407 4.170 0.000 0.000 0.285 318 I C 0.521 176.898 176.117 0.434 0.000 1.106 318 I CA -0.092 61.415 61.300 0.344 0.000 1.402 318 I CB 0.372 38.459 38.000 0.146 0.000 1.399 318 I HN 0.723 nan 8.210 nan 0.000 0.535 319 R N 4.368 125.009 120.500 0.236 0.000 2.596 319 R HA 0.524 4.864 4.340 0.000 0.000 0.267 319 R C -0.376 175.983 176.300 0.099 0.000 1.026 319 R CA -0.883 55.344 56.100 0.211 0.000 1.087 319 R CB 0.964 31.300 30.300 0.060 0.000 1.132 319 R HN 0.411 nan 8.270 nan 0.000 0.531 320 E N 0.977 121.210 120.200 0.055 0.000 2.373 320 E HA 0.220 4.570 4.350 0.000 0.000 0.263 320 E C -0.079 176.522 176.600 0.002 0.000 1.073 320 E CA 1.426 57.847 56.400 0.036 0.000 0.894 320 E CB 0.334 30.030 29.700 -0.005 0.000 1.008 320 E HN 0.833 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.415 120.400 0.025 0.000 6.856 321 D HA 0.000 4.640 4.640 0.000 0.000 0.175 321 D CA 0.000 54.004 54.000 0.007 0.000 0.868 321 D CB 0.000 40.808 40.800 0.014 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683