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 3l89_1_C DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKS XXXXXXXXXS DATA SEQUENCE SKAFMPSTTA YPFNTTTRDS ENYIHGICYY MTSYDRSLVP LNISIMLNSR DATA SEQUENCE TISSNVAYAI QFEWNLNAKE SPESNIATLT TSPFFFSYIR EDD 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.595 174.600 -0.009 0.000 1.055 130 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 130 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 131 I N 0.400 120.969 120.570 -0.002 0.000 7.450 131 I HA -0.200 3.969 4.170 -0.002 0.000 0.126 131 I C 0.652 176.818 176.117 0.081 0.000 1.700 131 I CA 1.318 62.639 61.300 0.035 0.000 2.278 131 I CB -2.243 35.800 38.000 0.072 0.000 3.393 131 I HN 0.818 nan 8.210 nan 0.000 0.236 132 N N 1.148 119.874 118.700 0.044 0.000 2.407 132 N HA 0.208 4.947 4.740 -0.002 0.000 0.182 132 N C 0.563 176.170 175.510 0.162 0.000 1.079 132 N CA 1.519 54.601 53.050 0.053 0.000 0.882 132 N CB 0.735 39.201 38.487 -0.036 0.000 1.106 132 N HN 0.908 nan 8.380 nan 0.000 0.461 133 T N 0.683 115.243 114.554 0.009 0.000 2.829 133 T HA 0.497 4.846 4.350 -0.002 0.000 0.280 133 T C -1.256 173.213 174.700 -0.384 0.000 0.999 133 T CA -0.466 61.544 62.100 -0.149 0.000 0.983 133 T CB 2.067 70.663 68.868 -0.454 0.000 0.968 133 T HN -0.097 nan 8.240 nan 0.000 0.446 134 L N 5.653 126.582 121.223 -0.490 0.000 2.343 134 L HA 0.849 5.188 4.340 -0.002 0.000 0.278 134 L C -1.616 175.198 176.870 -0.093 0.000 0.996 134 L CA -0.353 54.131 54.840 -0.593 0.000 0.831 134 L CB 0.707 41.985 42.059 -1.302 0.000 1.232 134 L HN 0.816 nan 8.230 nan 0.000 0.413 135 W N 2.618 123.852 121.300 -0.109 0.000 3.018 135 W HA 0.602 5.260 4.660 -0.003 0.000 0.382 135 W C 0.178 176.702 176.519 0.007 0.000 1.161 135 W CA -0.403 56.931 57.345 -0.018 0.000 1.144 135 W CB 0.112 29.563 29.460 -0.014 0.000 1.499 135 W HN 0.492 nan 8.180 nan 0.000 0.596 136 T N -1.040 113.590 114.554 0.125 0.000 3.065 136 T HA 0.468 4.817 4.350 -0.002 0.000 0.252 136 T C 0.901 175.386 174.700 -0.359 0.000 1.099 136 T CA 0.827 62.895 62.100 -0.054 0.000 1.063 136 T CB -0.657 68.188 68.868 -0.040 0.000 0.948 136 T HN 2.019 nan 8.240 nan 0.000 0.506 137 G N 1.153 109.308 108.800 -1.076 0.000 2.675 137 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.686 137 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.686 137 G C -0.678 173.663 174.900 -0.932 0.000 1.215 137 G CA -0.763 43.505 45.100 -1.386 0.000 0.777 137 G HN 0.563 nan 8.290 nan 0.000 0.638 138 I N 1.055 121.098 120.570 -0.878 0.000 2.556 138 I HA 0.268 4.437 4.170 -0.002 0.000 0.284 138 I C 1.013 176.969 176.117 -0.268 0.000 1.114 138 I CA 0.171 61.185 61.300 -0.478 0.000 1.418 138 I CB 1.000 38.793 38.000 -0.345 0.000 1.394 138 I HN 0.771 nan 8.210 nan 0.000 0.552 139 K N 3.813 124.105 120.400 -0.181 0.000 3.974 139 K HA -0.137 4.182 4.320 -0.002 0.000 0.280 139 K C -2.448 174.082 176.600 -0.116 0.000 0.949 139 K CA 0.029 56.248 56.287 -0.115 0.000 0.817 139 K CB -1.132 31.315 32.500 -0.088 0.000 1.535 139 K HN 0.354 nan 8.250 nan 0.000 0.444 140 P HA 0.357 nan 4.420 nan 0.000 0.278 140 P C -2.440 174.816 177.300 -0.074 0.000 1.266 140 P CA -1.429 61.607 63.100 -0.107 0.000 0.807 140 P CB 0.430 32.063 31.700 -0.112 0.000 1.094 141 P HA 0.300 nan 4.420 nan 0.000 0.276 141 P C -2.522 174.751 177.300 -0.044 0.000 1.252 141 P CA -1.902 61.171 63.100 -0.046 0.000 0.802 141 P CB -1.265 30.413 31.700 -0.036 0.000 1.035 142 P HA -0.029 nan 4.420 nan 0.000 0.255 142 P C 0.078 177.359 177.300 -0.033 0.000 1.173 142 P CA 0.778 63.854 63.100 -0.040 0.000 0.780 142 P CB -0.392 31.287 31.700 -0.035 0.000 0.758 143 N N 1.818 120.498 118.700 -0.033 0.000 2.240 143 N HA 0.109 4.848 4.740 -0.002 0.000 0.240 143 N C -0.671 174.830 175.510 -0.015 0.000 1.277 143 N CA -0.402 52.635 53.050 -0.023 0.000 0.873 143 N CB -0.507 37.965 38.487 -0.025 0.000 1.222 143 N HN 0.355 nan 8.380 nan 0.000 0.507 144 C N -1.851 117.438 119.300 -0.018 0.000 3.311 144 C HA 0.632 5.090 4.460 -0.002 0.000 0.325 144 C C -1.524 173.460 174.990 -0.011 0.000 1.352 144 C CA -1.014 57.999 59.018 -0.008 0.000 1.308 144 C CB 1.194 28.933 27.740 -0.002 0.000 1.619 144 C HN 0.241 nan 8.230 nan 0.000 0.469 145 Q N 0.919 120.720 119.800 0.003 0.000 2.333 145 Q HA 0.595 4.934 4.340 -0.002 0.000 0.265 145 Q C 0.132 176.138 176.000 0.009 0.000 0.989 145 Q CA -0.392 55.412 55.803 0.002 0.000 0.842 145 Q CB 2.151 30.895 28.738 0.009 0.000 1.262 145 Q HN 0.751 nan 8.270 nan 0.000 0.451 146 I N 0.640 121.207 120.570 -0.005 0.000 3.194 146 I HA 0.037 4.206 4.170 -0.002 0.000 0.271 146 I C 0.436 176.557 176.117 0.006 0.000 1.150 146 I CA 0.108 61.409 61.300 0.002 0.000 1.440 146 I CB 0.645 38.627 38.000 -0.030 0.000 1.276 146 I HN 0.301 nan 8.210 nan 0.000 0.457 147 V N 3.685 123.594 119.914 -0.008 0.000 2.458 147 V HA 0.028 4.147 4.120 -0.002 0.000 0.287 147 V C 0.762 176.861 176.094 0.008 0.000 1.009 147 V CA 0.234 62.532 62.300 -0.003 0.000 1.091 147 V CB -0.315 31.502 31.823 -0.012 0.000 0.960 147 V HN 0.473 nan 8.190 nan 0.000 0.476 148 E N 5.272 125.481 120.200 0.016 0.000 2.529 148 E HA 0.036 4.385 4.350 -0.002 0.000 0.259 148 E C 0.832 177.441 176.600 0.014 0.000 0.966 148 E CA 0.230 56.642 56.400 0.020 0.000 0.937 148 E CB -0.126 29.589 29.700 0.025 0.000 0.923 148 E HN 0.879 nan 8.360 nan 0.000 0.468 149 N N 0.758 119.467 118.700 0.015 0.000 2.681 149 N HA -0.139 4.600 4.740 -0.002 0.000 0.259 149 N C -0.519 174.995 175.510 0.006 0.000 1.066 149 N CA 1.268 54.325 53.050 0.010 0.000 0.717 149 N CB -0.998 37.495 38.487 0.009 0.000 0.885 149 N HN 0.890 nan 8.380 nan 0.000 0.547 150 T N -1.181 113.376 114.554 0.005 0.000 2.942 150 T HA 0.422 4.771 4.350 -0.002 0.000 0.289 150 T C 0.752 175.452 174.700 -0.000 0.000 1.044 150 T CA -0.532 61.568 62.100 -0.000 0.000 1.023 150 T CB 0.973 69.839 68.868 -0.004 0.000 1.123 150 T HN 0.066 nan 8.240 nan 0.000 0.512 151 D N 1.157 121.555 120.400 -0.003 0.000 2.301 151 D HA 0.175 4.814 4.640 -0.002 0.000 0.206 151 D C 0.346 176.643 176.300 -0.005 0.000 0.979 151 D CA 0.774 54.773 54.000 -0.003 0.000 0.874 151 D CB 0.477 41.275 40.800 -0.004 0.000 0.968 151 D HN 0.570 nan 8.370 nan 0.000 0.510 152 T N 0.540 115.089 114.554 -0.008 0.000 2.906 152 T HA 0.308 4.657 4.350 -0.002 0.000 0.295 152 T C -0.231 174.462 174.700 -0.013 0.000 1.061 152 T CA -0.885 61.209 62.100 -0.010 0.000 1.000 152 T CB 1.743 70.603 68.868 -0.013 0.000 1.103 152 T HN -0.231 nan 8.240 nan 0.000 0.486 153 N N 3.221 121.913 118.700 -0.014 0.000 2.447 153 N HA 0.137 4.876 4.740 -0.002 0.000 0.263 153 N C 0.255 175.748 175.510 -0.028 0.000 1.226 153 N CA -0.049 52.990 53.050 -0.019 0.000 0.906 153 N CB 0.428 38.904 38.487 -0.018 0.000 1.060 153 N HN 0.738 nan 8.380 nan 0.000 0.468 154 D N -0.545 119.834 120.400 -0.034 0.000 2.513 154 D HA 0.203 4.842 4.640 -0.002 0.000 0.222 154 D C 0.260 176.520 176.300 -0.066 0.000 1.210 154 D CA -0.454 53.517 54.000 -0.047 0.000 0.825 154 D CB -0.066 40.707 40.800 -0.045 0.000 1.037 154 D HN 0.393 nan 8.370 nan 0.000 0.506 155 G N -0.163 108.598 108.800 -0.065 0.000 2.638 155 G HA2 0.518 4.477 3.960 -0.002 0.000 0.302 155 G HA3 0.518 4.477 3.960 -0.002 0.000 0.302 155 G C -1.090 173.762 174.900 -0.080 0.000 1.365 155 G CA -1.011 44.036 45.100 -0.088 0.000 0.987 155 G HN -0.040 nan 8.290 nan 0.000 0.495 156 K N 1.642 121.984 120.400 -0.097 0.000 2.419 156 K HA 0.256 4.575 4.320 -0.002 0.000 0.244 156 K C -0.797 175.746 176.600 -0.095 0.000 1.045 156 K CA -0.675 55.561 56.287 -0.084 0.000 1.004 156 K CB 1.672 34.126 32.500 -0.078 0.000 1.376 156 K HN 0.283 nan 8.250 nan 0.000 0.460 157 L N 2.582 123.759 121.223 -0.078 0.000 2.278 157 L HA 0.198 4.537 4.340 -0.002 0.000 0.287 157 L C -0.534 176.313 176.870 -0.038 0.000 1.072 157 L CA 0.551 55.348 54.840 -0.072 0.000 0.819 157 L CB 1.006 43.034 42.059 -0.053 0.000 1.176 157 L HN 0.360 nan 8.230 nan 0.000 0.435 158 T N 6.911 121.457 114.554 -0.013 0.000 2.733 158 T HA 0.519 4.868 4.350 -0.002 0.000 0.294 158 T C -0.699 174.077 174.700 0.127 0.000 0.956 158 T CA -0.127 61.999 62.100 0.044 0.000 0.987 158 T CB 0.556 69.484 68.868 0.099 0.000 0.920 158 T HN 0.477 nan 8.240 nan 0.000 0.470 159 L N 5.349 126.658 121.223 0.143 0.000 2.385 159 L HA 0.767 5.106 4.340 -0.002 0.000 0.273 159 L C -1.323 175.735 176.870 0.313 0.000 0.990 159 L CA -0.651 54.335 54.840 0.243 0.000 0.821 159 L CB 1.900 44.088 42.059 0.215 0.000 1.279 159 L HN 0.403 nan 8.230 nan 0.000 0.412 160 V N 6.335 126.473 119.914 0.373 0.000 2.482 160 V HA 0.475 4.594 4.120 -0.002 0.000 0.295 160 V C -0.455 175.781 176.094 0.236 0.000 1.026 160 V CA -0.495 62.011 62.300 0.342 0.000 0.856 160 V CB 1.561 33.559 31.823 0.292 0.000 1.001 160 V HN 0.600 nan 8.190 nan 0.000 0.424 161 L N 5.410 126.752 121.223 0.199 0.000 2.313 161 L HA 0.720 5.059 4.340 -0.002 0.000 0.283 161 L C -0.712 176.266 176.870 0.180 0.000 1.013 161 L CA -0.766 54.173 54.840 0.164 0.000 0.816 161 L CB 1.984 44.197 42.059 0.258 0.000 1.236 161 L HN 0.344 nan 8.230 nan 0.000 0.419 162 V N 3.297 123.267 119.914 0.093 0.000 2.540 162 V HA 0.308 4.427 4.120 -0.002 0.000 0.302 162 V C 0.065 176.149 176.094 -0.017 0.000 1.035 162 V CA -0.991 61.357 62.300 0.081 0.000 0.873 162 V CB 2.174 33.985 31.823 -0.021 0.000 0.992 162 V HN 0.640 nan 8.190 nan 0.000 0.428 163 K N 3.429 123.785 120.400 -0.073 0.000 2.368 163 K HA 0.289 4.608 4.320 -0.002 0.000 0.282 163 K C -0.363 176.139 176.600 -0.163 0.000 1.035 163 K CA -0.030 56.106 56.287 -0.251 0.000 0.973 163 K CB 0.334 32.575 32.500 -0.432 0.000 0.957 163 K HN 0.570 nan 8.250 nan 0.000 0.474 164 N N 1.840 120.445 118.700 -0.158 0.000 2.664 164 N HA 0.193 4.932 4.740 -0.002 0.000 0.268 164 N C -0.130 175.317 175.510 -0.104 0.000 1.222 164 N CA 0.806 53.785 53.050 -0.118 0.000 0.805 164 N CB 0.978 39.400 38.487 -0.109 0.000 1.399 164 N HN 0.770 nan 8.380 nan 0.000 0.547 165 G N 2.544 111.288 108.800 -0.094 0.000 2.561 165 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.289 165 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.289 165 G C 0.828 175.681 174.900 -0.079 0.000 1.169 165 G CA 0.304 45.359 45.100 -0.075 0.000 0.980 165 G HN 0.927 nan 8.290 nan 0.000 0.550 166 G N -0.150 108.615 108.800 -0.058 0.000 3.042 166 G HA2 0.522 4.481 3.960 -0.002 0.000 0.212 166 G HA3 0.522 4.481 3.960 -0.002 0.000 0.212 166 G C 0.625 175.502 174.900 -0.039 0.000 1.166 166 G CA 0.633 45.705 45.100 -0.046 0.000 0.767 166 G HN 0.604 nan 8.290 nan 0.000 0.546 167 L N -0.202 120.983 121.223 -0.064 0.000 2.304 167 L HA 0.644 4.983 4.340 -0.002 0.000 0.268 167 L C -0.635 176.133 176.870 -0.170 0.000 1.010 167 L CA -1.154 53.638 54.840 -0.079 0.000 0.813 167 L CB 2.404 44.423 42.059 -0.066 0.000 1.315 167 L HN -0.245 nan 8.230 nan 0.000 0.445 168 V N 0.864 120.597 119.914 -0.303 0.000 2.540 168 V HA 0.366 4.485 4.120 -0.002 0.000 0.302 168 V C -0.586 175.262 176.094 -0.409 0.000 1.035 168 V CA -0.831 61.228 62.300 -0.402 0.000 0.873 168 V CB 1.902 33.340 31.823 -0.641 0.000 0.992 168 V HN 0.623 nan 8.190 nan 0.000 0.428 169 N N 2.755 121.281 118.700 -0.289 0.000 2.455 169 N HA 0.622 5.361 4.740 -0.002 0.000 0.280 169 N C 0.109 175.375 175.510 -0.406 0.000 1.055 169 N CA 0.013 52.881 53.050 -0.303 0.000 0.961 169 N CB 1.931 40.305 38.487 -0.188 0.000 1.121 169 N HN 0.901 nan 8.380 nan 0.000 0.476 170 G N 0.408 108.753 108.800 -0.759 0.000 2.448 170 G HA2 0.517 4.476 3.960 -0.002 0.000 0.324 170 G HA3 0.517 4.476 3.960 -0.002 0.000 0.324 170 G C -1.855 172.737 174.900 -0.512 0.000 1.203 170 G CA -0.287 44.108 45.100 -1.175 0.000 0.954 170 G HN 0.452 nan 8.290 nan 0.000 0.480 171 Y N 1.542 121.739 120.300 -0.172 0.000 2.332 171 Y HA 0.576 5.125 4.550 -0.002 0.000 0.325 171 Y C -1.556 174.488 175.900 0.240 0.000 1.054 171 Y CA -1.152 57.028 58.100 0.134 0.000 1.119 171 Y CB 2.079 40.645 38.460 0.177 0.000 1.168 171 Y HN 0.630 nan 8.280 nan 0.000 0.439 172 V N 7.008 126.961 119.914 0.066 0.000 2.567 172 V HA 0.762 4.881 4.120 -0.002 0.000 0.298 172 V C -1.408 174.716 176.094 0.050 0.000 1.047 172 V CA 0.271 62.666 62.300 0.158 0.000 0.880 172 V CB 1.578 33.562 31.823 0.267 0.000 1.009 172 V HN 0.952 nan 8.190 nan 0.000 0.429 173 S N 6.993 122.703 115.700 0.017 0.000 2.600 173 S HA 0.919 5.388 4.470 -0.002 0.000 0.300 173 S C -1.304 173.244 174.600 -0.087 0.000 1.087 173 S CA -0.781 57.413 58.200 -0.011 0.000 0.965 173 S CB 2.050 65.226 63.200 -0.039 0.000 1.089 173 S HN 1.122 nan 8.310 nan 0.000 0.496 174 L N 1.923 122.996 121.223 -0.251 0.000 2.401 174 L HA 0.829 5.168 4.340 -0.002 0.000 0.266 174 L C -1.554 175.146 176.870 -0.284 0.000 0.991 174 L CA -0.535 54.072 54.840 -0.389 0.000 0.818 174 L CB 2.065 43.596 42.059 -0.879 0.000 1.321 174 L HN 0.725 nan 8.230 nan 0.000 0.413 175 V N 2.998 122.781 119.914 -0.218 0.000 2.709 175 V HA 0.754 4.873 4.120 -0.002 0.000 0.308 175 V C 0.411 176.405 176.094 -0.166 0.000 1.062 175 V CA -0.558 61.645 62.300 -0.162 0.000 0.901 175 V CB 1.616 33.377 31.823 -0.104 0.000 1.003 175 V HN 0.908 nan 8.190 nan 0.000 0.425 176 G N 1.928 110.631 108.800 -0.163 0.000 2.370 176 G HA2 0.479 4.438 3.960 -0.002 0.000 0.272 176 G HA3 0.479 4.438 3.960 -0.002 0.000 0.272 176 G C 0.400 175.235 174.900 -0.108 0.000 1.208 176 G CA -0.138 44.868 45.100 -0.158 0.000 0.856 176 G HN 0.556 nan 8.290 nan 0.000 0.500 177 V N 2.005 121.863 119.914 -0.094 0.000 2.743 177 V HA 0.061 4.180 4.120 -0.002 0.000 0.237 177 V C 1.849 177.908 176.094 -0.059 0.000 1.113 177 V CA 1.209 63.468 62.300 -0.068 0.000 1.141 177 V CB -0.297 31.490 31.823 -0.060 0.000 0.873 177 V HN 0.822 nan 8.190 nan 0.000 0.486 178 S N 0.510 116.173 115.700 -0.061 0.000 2.600 178 S HA 0.060 4.529 4.470 -0.002 0.000 0.265 178 S C 0.715 175.284 174.600 -0.053 0.000 1.325 178 S CA -0.108 58.062 58.200 -0.050 0.000 1.002 178 S CB 0.766 63.939 63.200 -0.046 0.000 0.921 178 S HN 0.335 nan 8.310 nan 0.000 0.554 179 D N 1.284 121.660 120.400 -0.040 0.000 2.103 179 D HA -0.039 4.600 4.640 -0.002 0.000 0.199 179 D C 2.319 178.593 176.300 -0.042 0.000 0.978 179 D CA 2.070 56.048 54.000 -0.036 0.000 0.829 179 D CB -1.103 39.683 40.800 -0.024 0.000 0.981 179 D HN 0.870 nan 8.370 nan 0.000 0.464 180 T N -0.799 113.732 114.554 -0.039 0.000 2.759 180 T HA -0.135 4.214 4.350 -0.002 0.000 0.269 180 T C 2.197 176.861 174.700 -0.059 0.000 1.042 180 T CA 1.026 63.103 62.100 -0.038 0.000 1.140 180 T CB -0.771 68.080 68.868 -0.028 0.000 0.864 180 T HN -0.040 nan 8.240 nan 0.000 0.455 181 V N 2.638 122.504 119.914 -0.079 0.000 2.379 181 V HA -0.074 4.045 4.120 -0.002 0.000 0.245 181 V C 2.237 178.224 176.094 -0.177 0.000 1.044 181 V CA 1.573 63.797 62.300 -0.126 0.000 1.036 181 V CB -0.673 31.070 31.823 -0.133 0.000 0.664 181 V HN 0.497 nan 8.190 nan 0.000 0.453 182 N N -0.019 118.598 118.700 -0.139 0.000 2.575 182 N HA -0.055 4.684 4.740 -0.002 0.000 0.192 182 N C 1.488 176.939 175.510 -0.098 0.000 1.200 182 N CA 0.542 53.508 53.050 -0.141 0.000 0.897 182 N CB 0.111 38.548 38.487 -0.084 0.000 0.990 182 N HN 0.612 nan 8.380 nan 0.000 0.449 183 Q N -0.630 119.121 119.800 -0.081 0.000 2.317 183 Q HA 0.265 4.604 4.340 -0.002 0.000 0.220 183 Q C 1.626 177.616 176.000 -0.017 0.000 0.873 183 Q CA -0.113 55.670 55.803 -0.033 0.000 0.936 183 Q CB 0.341 29.068 28.738 -0.018 0.000 1.105 183 Q HN 0.366 nan 8.270 nan 0.000 0.520 184 M N -0.134 119.425 119.600 -0.068 0.000 2.202 184 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 184 M C 0.550 176.982 176.300 0.219 0.000 1.063 184 M CA 1.359 56.665 55.300 0.010 0.000 1.097 184 M CB -0.073 32.479 32.600 -0.080 0.000 1.382 184 M HN 0.110 nan 8.290 nan 0.000 0.413 185 F N 0.321 120.195 119.950 -0.126 0.000 2.663 185 F HA 0.102 4.627 4.527 -0.002 0.000 0.299 185 F C 2.095 177.842 175.800 -0.089 0.000 1.143 185 F CA 0.330 58.228 58.000 -0.170 0.000 1.387 185 F CB -1.525 37.254 39.000 -0.369 0.000 1.019 185 F HN 0.188 nan 8.300 nan 0.000 0.523 186 T N -3.534 111.092 114.554 0.120 0.000 3.107 186 T HA 0.114 4.462 4.350 -0.002 0.000 0.249 186 T C 0.741 175.466 174.700 0.042 0.000 1.096 186 T CA 0.046 62.187 62.100 0.068 0.000 1.012 186 T CB 0.240 69.136 68.868 0.047 0.000 0.977 186 T HN -0.085 nan 8.240 nan 0.000 0.527 187 Q N 0.985 120.812 119.800 0.046 0.000 2.205 187 Q HA 0.441 4.780 4.340 -0.002 0.000 0.249 187 Q C 0.818 176.809 176.000 -0.016 0.000 0.948 187 Q CA -0.459 55.355 55.803 0.019 0.000 0.895 187 Q CB 1.710 30.466 28.738 0.030 0.000 1.249 187 Q HN 0.216 nan 8.270 nan 0.000 0.458 188 K N 0.178 120.565 120.400 -0.021 0.000 2.283 188 K HA -0.050 4.269 4.320 -0.002 0.000 0.202 188 K C 0.439 176.997 176.600 -0.069 0.000 1.048 188 K CA 0.791 57.053 56.287 -0.041 0.000 0.948 188 K CB 0.280 32.764 32.500 -0.027 0.000 0.742 188 K HN 0.639 nan 8.250 nan 0.000 0.458 189 S N -1.249 114.420 115.700 -0.051 0.000 2.542 189 S HA 0.703 5.172 4.470 -0.002 0.000 0.276 189 S C -1.187 173.409 174.600 -0.006 0.000 1.148 189 S CA -0.841 57.325 58.200 -0.056 0.000 0.886 189 S CB 2.140 65.317 63.200 -0.039 0.000 1.109 189 S HN 0.092 nan 8.310 nan 0.000 0.458 190 A N 1.129 123.959 122.820 0.017 0.000 2.567 190 A HA 0.985 5.303 4.320 -0.002 0.000 0.289 190 A C -0.436 177.210 177.584 0.103 0.000 1.177 190 A CA -0.507 51.584 52.037 0.090 0.000 0.694 190 A CB 1.382 20.497 19.000 0.192 0.000 1.292 190 A HN 1.763 nan 8.150 nan 0.000 0.425 191 T N -0.090 114.533 114.554 0.115 0.000 2.993 191 T HA 0.624 4.973 4.350 -0.002 0.000 0.312 191 T C -1.712 173.068 174.700 0.134 0.000 1.115 191 T CA -0.277 61.897 62.100 0.123 0.000 1.027 191 T CB 0.466 69.383 68.868 0.082 0.000 1.116 191 T HN 0.595 nan 8.240 nan 0.000 0.464 192 I N 4.113 124.798 120.570 0.191 0.000 2.466 192 I HA 0.463 4.631 4.170 -0.002 0.000 0.289 192 I C -0.603 175.672 176.117 0.263 0.000 1.026 192 I CA -0.732 60.685 61.300 0.195 0.000 1.078 192 I CB 2.185 40.289 38.000 0.174 0.000 1.249 192 I HN 0.613 nan 8.210 nan 0.000 0.429 193 Q N 7.867 127.781 119.800 0.189 0.000 2.337 193 Q HA 0.540 4.879 4.340 -0.002 0.000 0.264 193 Q C -2.097 173.999 176.000 0.161 0.000 1.007 193 Q CA -0.601 55.303 55.803 0.169 0.000 0.727 193 Q CB 1.651 30.447 28.738 0.096 0.000 1.256 193 Q HN 0.645 nan 8.270 nan 0.000 0.467 194 L N 4.867 126.226 121.223 0.226 0.000 2.296 194 L HA 0.637 4.976 4.340 -0.002 0.000 0.286 194 L C -0.206 176.748 176.870 0.140 0.000 1.023 194 L CA -0.764 54.190 54.840 0.190 0.000 0.812 194 L CB 1.217 43.429 42.059 0.256 0.000 1.223 194 L HN 0.566 nan 8.230 nan 0.000 0.421 195 R N 4.496 125.009 120.500 0.022 0.000 2.534 195 R HA 0.729 5.068 4.340 -0.002 0.000 0.301 195 R C -1.463 174.666 176.300 -0.286 0.000 0.961 195 R CA -0.824 55.178 56.100 -0.164 0.000 0.871 195 R CB 1.534 31.671 30.300 -0.270 0.000 1.170 195 R HN 0.505 nan 8.270 nan 0.000 0.446 196 L N 3.299 124.344 121.223 -0.297 0.000 2.307 196 L HA 0.524 4.863 4.340 -0.002 0.000 0.284 196 L C -0.916 175.670 176.870 -0.473 0.000 1.023 196 L CA -1.164 53.501 54.840 -0.292 0.000 0.810 196 L CB 0.686 42.729 42.059 -0.027 0.000 1.231 196 L HN 0.556 nan 8.230 nan 0.000 0.423 197 Y N 1.922 122.106 120.300 -0.193 0.000 2.487 197 Y HA 0.672 5.221 4.550 -0.002 0.000 0.337 197 Y C -0.370 175.333 175.900 -0.329 0.000 1.076 197 Y CA -0.614 57.447 58.100 -0.066 0.000 1.115 197 Y CB 1.908 40.370 38.460 0.004 0.000 1.235 197 Y HN 0.278 nan 8.280 nan 0.000 0.468 198 F N 0.323 120.477 119.950 0.340 0.000 2.599 198 F HA 0.339 4.865 4.527 -0.002 0.000 0.311 198 F C -0.260 175.698 175.800 0.263 0.000 1.076 198 F CA -1.254 56.914 58.000 0.281 0.000 0.937 198 F CB 1.497 40.678 39.000 0.303 0.000 1.282 198 F HN 0.523 nan 8.300 nan 0.000 0.460 199 D N -0.710 119.922 120.400 0.386 0.000 2.440 199 D HA 0.139 4.777 4.640 -0.002 0.000 0.269 199 D C 1.154 177.651 176.300 0.328 0.000 1.249 199 D CA -0.123 54.032 54.000 0.259 0.000 1.055 199 D CB 0.074 40.978 40.800 0.174 0.000 1.104 199 D HN 0.422 nan 8.370 nan 0.000 0.561 200 S N -1.398 114.431 115.700 0.214 0.000 2.474 200 S HA -0.107 4.362 4.470 -0.002 0.000 0.235 200 S C 1.527 176.300 174.600 0.288 0.000 0.997 200 S CA 0.738 59.082 58.200 0.240 0.000 0.949 200 S CB -0.594 62.677 63.200 0.119 0.000 0.766 200 S HN 0.367 nan 8.310 nan 0.000 0.517 201 S N 0.586 116.424 115.700 0.229 0.000 2.478 201 S HA 0.432 4.901 4.470 -0.002 0.000 0.222 201 S C 1.467 176.168 174.600 0.168 0.000 1.008 201 S CA 0.448 58.753 58.200 0.175 0.000 0.928 201 S CB -0.032 63.251 63.200 0.138 0.000 0.781 201 S HN 1.111 nan 8.310 nan 0.000 0.518 202 G N 1.961 110.900 108.800 0.232 0.000 2.138 202 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.193 202 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.193 202 G C -0.475 174.628 174.900 0.339 0.000 0.998 202 G CA -0.635 44.555 45.100 0.150 0.000 0.668 202 G HN 0.376 nan 8.290 nan 0.000 0.516 203 N N 0.241 119.169 118.700 0.380 0.000 2.430 203 N HA 0.486 5.225 4.740 -0.002 0.000 0.292 203 N C 0.121 175.816 175.510 0.309 0.000 1.051 203 N CA -0.642 52.610 53.050 0.337 0.000 0.917 203 N CB 1.950 40.549 38.487 0.186 0.000 1.164 203 N HN 0.260 nan 8.380 nan 0.000 0.484 204 L N 2.289 123.600 121.223 0.146 0.000 2.559 204 L HA 0.024 4.362 4.340 -0.002 0.000 0.274 204 L C -0.178 176.643 176.870 -0.080 0.000 1.205 204 L CA 0.469 55.177 54.840 -0.220 0.000 0.907 204 L CB -0.081 41.882 42.059 -0.161 0.000 1.153 204 L HN 0.403 nan 8.230 nan 0.000 0.490 205 L N 6.251 127.416 121.223 -0.097 0.000 2.375 205 L HA 0.083 4.422 4.340 -0.002 0.000 0.276 205 L C 1.626 178.491 176.870 -0.009 0.000 1.162 205 L CA -0.098 54.738 54.840 -0.007 0.000 0.991 205 L CB -0.071 42.007 42.059 0.032 0.000 1.315 205 L HN 0.837 nan 8.230 nan 0.000 0.431 206 T N 0.106 114.654 114.554 -0.009 0.000 2.897 206 T HA -0.169 4.180 4.350 -0.002 0.000 0.271 206 T C 1.328 176.036 174.700 0.014 0.000 1.084 206 T CA 1.785 63.883 62.100 -0.003 0.000 1.123 206 T CB -0.057 68.812 68.868 0.003 0.000 0.865 206 T HN 0.607 nan 8.240 nan 0.000 0.496 207 D N 0.605 121.014 120.400 0.015 0.000 2.123 207 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 207 D C 1.880 178.196 176.300 0.026 0.000 0.976 207 D CA 1.049 55.058 54.000 0.014 0.000 0.831 207 D CB -0.121 40.681 40.800 0.003 0.000 0.974 207 D HN 0.516 nan 8.370 nan 0.000 0.469 208 E N 0.673 120.896 120.200 0.039 0.000 2.318 208 E HA 0.055 4.404 4.350 -0.002 0.000 0.193 208 E C 0.432 177.160 176.600 0.213 0.000 0.998 208 E CA 0.129 56.567 56.400 0.063 0.000 0.859 208 E CB 0.398 30.059 29.700 -0.065 0.000 0.812 208 E HN -0.015 nan 8.360 nan 0.000 0.492 209 S N 0.528 116.340 115.700 0.187 0.000 2.632 209 S HA 0.154 4.622 4.470 -0.002 0.000 0.271 209 S C 0.525 175.173 174.600 0.079 0.000 1.260 209 S CA -0.547 57.741 58.200 0.146 0.000 1.010 209 S CB 0.986 64.198 63.200 0.019 0.000 0.965 209 S HN 0.180 nan 8.310 nan 0.000 0.534 210 N N -0.041 118.694 118.700 0.058 0.000 2.457 210 N HA 0.051 4.790 4.740 -0.002 0.000 0.180 210 N C -0.139 175.392 175.510 0.035 0.000 1.050 210 N CA 0.135 53.216 53.050 0.051 0.000 0.906 210 N CB -0.016 38.508 38.487 0.062 0.000 0.968 210 N HN 0.317 nan 8.380 nan 0.000 0.445 211 L N 1.254 122.492 121.223 0.026 0.000 2.281 211 L HA 0.207 4.546 4.340 -0.002 0.000 0.285 211 L C 0.295 177.169 176.870 0.006 0.000 1.074 211 L CA 0.076 54.926 54.840 0.018 0.000 0.817 211 L CB 0.853 42.927 42.059 0.025 0.000 1.168 211 L HN -0.152 nan 8.230 nan 0.000 0.434 212 K N 6.087 126.491 120.400 0.007 0.000 2.372 212 K HA 0.406 4.725 4.320 -0.002 0.000 0.200 212 K C -0.559 176.044 176.600 0.006 0.000 1.022 212 K CA 0.308 56.598 56.287 0.006 0.000 1.125 212 K CB 0.122 32.625 32.500 0.005 0.000 0.855 212 K HN 0.538 nan 8.250 nan 0.000 0.524 213 I N 2.138 122.713 120.570 0.008 0.000 2.478 213 I HA 0.235 4.403 4.170 -0.002 0.000 0.287 213 I C -2.522 173.611 176.117 0.028 0.000 1.042 213 I CA -2.431 58.878 61.300 0.014 0.000 1.067 213 I CB 2.253 40.258 38.000 0.009 0.000 1.233 213 I HN -0.248 nan 8.210 nan 0.000 0.431 214 P HA 0.114 nan 4.420 nan 0.000 0.267 214 P C -0.468 176.884 177.300 0.086 0.000 1.201 214 P CA -0.054 63.081 63.100 0.058 0.000 0.775 214 P CB 0.516 32.251 31.700 0.058 0.000 0.854 215 L N 1.861 123.161 121.223 0.128 0.000 2.466 215 L HA 0.383 4.722 4.340 -0.002 0.000 0.257 215 L C 1.030 177.971 176.870 0.119 0.000 1.189 215 L CA -0.023 54.906 54.840 0.148 0.000 0.813 215 L CB 0.117 42.286 42.059 0.184 0.000 1.118 215 L HN 0.471 nan 8.230 nan 0.000 0.471 216 K N -0.082 120.410 120.400 0.152 0.000 2.532 216 K HA 0.437 4.756 4.320 -0.002 0.000 0.265 216 K C -1.361 175.272 176.600 0.055 0.000 0.948 216 K CA -0.937 55.419 56.287 0.114 0.000 0.842 216 K CB 1.489 34.082 32.500 0.155 0.000 1.392 216 K HN 0.379 nan 8.250 nan 0.000 0.436 217 N N 1.142 119.811 118.700 -0.052 0.000 2.424 217 N HA 0.009 4.748 4.740 -0.002 0.000 0.257 217 N C 0.158 175.530 175.510 -0.230 0.000 1.250 217 N CA -0.297 52.637 53.050 -0.193 0.000 0.946 217 N CB 1.172 39.583 38.487 -0.127 0.000 1.175 217 N HN 0.631 nan 8.380 nan 0.000 0.477 218 K N 0.470 120.592 120.400 -0.463 0.000 2.418 218 K HA -0.013 4.306 4.320 -0.002 0.000 0.195 218 K C 1.028 177.528 176.600 -0.167 0.000 1.035 218 K CA -0.002 55.995 56.287 -0.483 0.000 1.003 218 K CB 0.062 32.048 32.500 -0.858 0.000 0.793 218 K HN 0.432 nan 8.250 nan 0.000 0.494 230 S N 0.619 116.392 115.700 0.122 0.000 2.556 230 S HA 0.083 4.551 4.470 -0.002 0.000 0.216 230 S C 1.667 176.357 174.600 0.149 0.000 0.970 230 S CA 0.264 58.573 58.200 0.183 0.000 0.912 230 S CB 0.033 63.278 63.200 0.075 0.000 0.790 230 S HN 0.741 nan 8.310 nan 0.000 0.504 231 K N 2.507 122.932 120.400 0.042 0.000 2.127 231 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 231 K C 2.008 178.544 176.600 -0.106 0.000 1.047 231 K CA 1.458 57.690 56.287 -0.091 0.000 0.927 231 K CB -0.353 32.141 32.500 -0.010 0.000 0.716 231 K HN 0.342 nan 8.250 nan 0.000 0.450 232 A N -0.030 122.766 122.820 -0.040 0.000 2.076 232 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 232 A C 1.622 179.046 177.584 -0.267 0.000 1.160 232 A CA 1.238 53.169 52.037 -0.176 0.000 0.653 232 A CB -0.573 18.263 19.000 -0.274 0.000 0.801 232 A HN 0.404 nan 8.150 nan 0.000 0.455 233 F N -0.983 118.902 119.950 -0.108 0.000 2.698 233 F HA 0.197 4.723 4.527 -0.002 0.000 0.295 233 F C 1.222 176.996 175.800 -0.043 0.000 1.124 233 F CA -0.022 57.939 58.000 -0.065 0.000 1.426 233 F CB -0.140 38.821 39.000 -0.064 0.000 1.120 233 F HN 0.027 nan 8.300 nan 0.000 0.583 234 M N 1.228 120.764 119.600 -0.106 0.000 2.240 234 M HA 0.130 4.609 4.480 -0.002 0.000 0.317 234 M C -2.319 173.963 176.300 -0.030 0.000 1.087 234 M CA -2.098 53.013 55.300 -0.315 0.000 1.176 234 M CB -0.678 31.269 32.600 -1.087 0.000 1.439 234 M HN -0.272 nan 8.290 nan 0.000 0.452 235 P HA 0.086 nan 4.420 nan 0.000 0.276 235 P C -0.249 177.164 177.300 0.188 0.000 1.253 235 P CA -0.186 62.883 63.100 -0.052 0.000 0.766 235 P CB 0.458 31.964 31.700 -0.323 0.000 0.845 236 S N 2.725 118.529 115.700 0.172 0.000 2.599 236 S HA -0.051 4.418 4.470 -0.002 0.000 0.303 236 S C 1.236 175.879 174.600 0.071 0.000 1.267 236 S CA 0.454 58.709 58.200 0.091 0.000 1.055 236 S CB -0.261 62.914 63.200 -0.041 0.000 0.790 236 S HN 0.443 nan 8.310 nan 0.000 0.500 237 T N 3.574 118.201 114.554 0.121 0.000 2.985 237 T HA -0.045 4.304 4.350 -0.002 0.000 0.266 237 T C 2.001 176.707 174.700 0.010 0.000 1.076 237 T CA 1.397 63.550 62.100 0.088 0.000 1.135 237 T CB -0.394 68.541 68.868 0.112 0.000 0.890 237 T HN 0.914 nan 8.240 nan 0.000 0.480 238 T N 0.119 114.657 114.554 -0.026 0.000 3.014 238 T HA 0.313 4.661 4.350 -0.002 0.000 0.263 238 T C 2.219 176.836 174.700 -0.138 0.000 1.078 238 T CA 0.625 62.692 62.100 -0.055 0.000 1.135 238 T CB -0.222 68.622 68.868 -0.040 0.000 0.895 238 T HN 0.300 nan 8.240 nan 0.000 0.480 239 A N 0.936 123.589 122.820 -0.277 0.000 1.878 239 A HA 0.302 4.621 4.320 -0.002 0.000 0.213 239 A C 0.360 177.562 177.584 -0.637 0.000 1.192 239 A CA 0.262 51.955 52.037 -0.574 0.000 0.619 239 A CB -0.315 18.112 19.000 -0.954 0.000 0.837 239 A HN 0.604 nan 8.150 nan 0.000 0.446 240 Y N -0.104 120.162 120.300 -0.057 0.000 2.787 240 Y HA 0.438 4.987 4.550 -0.002 0.000 0.352 240 Y C -2.819 172.978 175.900 -0.172 0.000 1.027 240 Y CA -3.873 54.153 58.100 -0.124 0.000 1.219 240 Y CB -0.075 38.271 38.460 -0.190 0.000 1.110 240 Y HN 0.109 nan 8.280 nan 0.000 0.614 241 P HA -0.008 nan 4.420 nan 0.000 0.272 241 P C -0.617 176.617 177.300 -0.110 0.000 1.248 241 P CA 0.032 63.119 63.100 -0.021 0.000 0.799 241 P CB 0.713 32.424 31.700 0.018 0.000 0.997 242 F N 0.939 120.892 119.950 0.004 0.000 2.361 242 F HA 0.312 4.838 4.527 -0.002 0.000 0.364 242 F C 0.927 176.730 175.800 0.005 0.000 1.120 242 F CA 0.014 58.014 58.000 -0.000 0.000 1.102 242 F CB 0.241 39.229 39.000 -0.019 0.000 1.183 242 F HN 0.131 nan 8.300 nan 0.000 0.476 243 N N 0.634 119.424 118.700 0.151 0.000 2.489 243 N HA 0.320 5.059 4.740 -0.002 0.000 0.284 243 N C 0.678 176.251 175.510 0.104 0.000 1.158 243 N CA -0.180 52.932 53.050 0.103 0.000 0.965 243 N CB 1.514 40.041 38.487 0.066 0.000 1.195 243 N HN 0.574 nan 8.380 nan 0.000 0.506 244 T N -3.360 111.237 114.554 0.072 0.000 3.010 244 T HA 0.305 4.654 4.350 -0.002 0.000 0.257 244 T C 1.135 175.862 174.700 0.045 0.000 1.020 244 T CA 0.781 62.914 62.100 0.056 0.000 0.938 244 T CB 0.174 69.066 68.868 0.040 0.000 1.049 244 T HN 0.539 nan 8.240 nan 0.000 0.522 245 T N 0.735 115.316 114.554 0.044 0.000 3.425 245 T HA 0.539 4.888 4.350 -0.002 0.000 0.225 245 T C 2.181 176.905 174.700 0.039 0.000 0.992 245 T CA 0.932 63.054 62.100 0.036 0.000 1.174 245 T CB -0.987 67.898 68.868 0.028 0.000 1.240 245 T HN 0.186 nan 8.240 nan 0.000 0.350 246 T N 0.267 114.845 114.554 0.039 0.000 2.746 246 T HA 0.223 4.572 4.350 -0.002 0.000 0.267 246 T C 1.334 176.064 174.700 0.050 0.000 1.039 246 T CA 2.274 64.397 62.100 0.038 0.000 1.142 246 T CB -0.302 68.587 68.868 0.036 0.000 0.866 246 T HN 0.864 nan 8.240 nan 0.000 0.444 247 R N 1.708 122.247 120.500 0.065 0.000 3.144 247 R HA -0.098 4.241 4.340 -0.002 0.000 0.255 247 R C -1.548 174.825 176.300 0.122 0.000 0.949 247 R CA 0.399 56.557 56.100 0.096 0.000 0.649 247 R CB -2.565 27.798 30.300 0.105 0.000 1.229 247 R HN 0.504 nan 8.270 nan 0.000 0.440 248 D N 0.853 121.315 120.400 0.103 0.000 2.583 248 D HA -0.023 4.615 4.640 -0.002 0.000 0.232 248 D C 0.799 177.198 176.300 0.165 0.000 1.128 248 D CA 1.071 55.134 54.000 0.105 0.000 0.859 248 D CB 0.845 41.697 40.800 0.088 0.000 1.169 248 D HN 0.440 nan 8.370 nan 0.000 0.481 249 S N 2.105 117.864 115.700 0.098 0.000 2.474 249 S HA -0.150 4.319 4.470 -0.002 0.000 0.235 249 S C 1.300 175.995 174.600 0.158 0.000 0.997 249 S CA 0.656 58.903 58.200 0.078 0.000 0.949 249 S CB -0.042 63.161 63.200 0.005 0.000 0.766 249 S HN 0.526 nan 8.310 nan 0.000 0.517 250 E N 1.248 121.534 120.200 0.142 0.000 2.478 250 E HA 0.004 4.352 4.350 -0.002 0.000 0.198 250 E C 0.736 177.447 176.600 0.185 0.000 1.046 250 E CA 0.323 56.813 56.400 0.151 0.000 0.870 250 E CB -0.134 29.641 29.700 0.125 0.000 0.818 250 E HN 0.372 nan 8.360 nan 0.000 0.527 251 N N -0.470 118.330 118.700 0.167 0.000 2.299 251 N HA 0.046 4.784 4.740 -0.002 0.000 0.187 251 N C -0.676 174.694 175.510 -0.233 0.000 1.099 251 N CA 0.260 53.300 53.050 -0.016 0.000 0.867 251 N CB 0.385 38.819 38.487 -0.088 0.000 0.974 251 N HN 0.135 nan 8.380 nan 0.000 0.477 252 Y N 0.127 120.304 120.300 -0.204 0.000 2.387 252 Y HA 0.487 5.036 4.550 -0.002 0.000 0.330 252 Y C 0.410 176.094 175.900 -0.359 0.000 1.133 252 Y CA -0.845 57.044 58.100 -0.351 0.000 1.152 252 Y CB 1.589 39.839 38.460 -0.350 0.000 1.215 252 Y HN -0.255 nan 8.280 nan 0.000 0.466 253 I N 2.538 122.908 120.570 -0.333 0.000 2.412 253 I HA 0.342 4.511 4.170 -0.002 0.000 0.296 253 I C -0.866 175.046 176.117 -0.342 0.000 0.987 253 I CA -0.624 60.557 61.300 -0.199 0.000 1.180 253 I CB 1.447 39.383 38.000 -0.107 0.000 1.340 253 I HN 0.637 nan 8.210 nan 0.000 0.455 254 H N 2.686 121.785 119.070 0.050 0.000 2.717 254 H HA 0.792 5.347 4.556 -0.002 0.000 0.366 254 H C -0.008 175.323 175.328 0.006 0.000 1.132 254 H CA -0.467 55.565 56.048 -0.026 0.000 1.180 254 H CB 2.237 31.979 29.762 -0.033 0.000 1.678 254 H HN 0.795 nan 8.280 nan 0.000 0.537 255 G N 0.965 109.742 108.800 -0.038 0.000 2.561 255 G HA2 0.481 4.439 3.960 -0.002 0.000 0.310 255 G HA3 0.481 4.439 3.960 -0.002 0.000 0.310 255 G C -1.773 172.975 174.900 -0.254 0.000 1.292 255 G CA -0.684 44.379 45.100 -0.062 0.000 0.811 255 G HN 0.515 nan 8.290 nan 0.000 0.482 256 I N 0.749 121.210 120.570 -0.181 0.000 2.534 256 I HA 0.393 4.562 4.170 -0.002 0.000 0.288 256 I C 0.282 176.232 176.117 -0.279 0.000 1.077 256 I CA -0.796 60.336 61.300 -0.281 0.000 1.051 256 I CB 1.834 39.688 38.000 -0.244 0.000 1.234 256 I HN 0.893 nan 8.210 nan 0.000 0.425 257 C N 3.655 122.748 119.300 -0.345 0.000 2.656 257 C HA 0.780 5.239 4.460 -0.002 0.000 0.404 257 C C -0.818 173.906 174.990 -0.443 0.000 1.423 257 C CA -0.831 58.081 59.018 -0.176 0.000 1.784 257 C CB 1.202 28.999 27.740 0.095 0.000 2.093 257 C HN 0.628 nan 8.230 nan 0.000 0.492 258 Y N -1.295 119.070 120.300 0.107 0.000 2.545 258 Y HA 0.570 5.119 4.550 -0.002 0.000 0.348 258 Y C -0.600 175.391 175.900 0.151 0.000 1.002 258 Y CA -0.646 57.519 58.100 0.108 0.000 1.039 258 Y CB 1.378 39.875 38.460 0.061 0.000 1.271 258 Y HN 0.823 nan 8.280 nan 0.000 0.467 259 Y N 2.981 123.392 120.300 0.185 0.000 2.352 259 Y HA 0.620 5.169 4.550 -0.002 0.000 0.339 259 Y C -0.919 175.046 175.900 0.109 0.000 0.992 259 Y CA -1.339 56.852 58.100 0.151 0.000 1.100 259 Y CB 1.042 39.620 38.460 0.197 0.000 1.192 259 Y HN 0.590 nan 8.280 nan 0.000 0.458 260 M N 6.606 125.834 119.600 -0.620 0.000 2.108 260 M HA 0.213 4.692 4.480 -0.002 0.000 0.354 260 M C 0.399 176.208 176.300 -0.817 0.000 1.229 260 M CA -0.678 54.312 55.300 -0.517 0.000 1.081 260 M CB 1.130 33.541 32.600 -0.316 0.000 1.606 260 M HN 0.872 nan 8.290 nan 0.000 0.467 261 T N -0.278 114.038 114.554 -0.397 0.000 2.734 261 T HA 0.066 4.415 4.350 -0.002 0.000 0.314 261 T C 1.242 175.804 174.700 -0.230 0.000 1.057 261 T CA -0.022 61.956 62.100 -0.203 0.000 1.047 261 T CB 0.647 69.300 68.868 -0.358 0.000 0.991 261 T HN 0.780 nan 8.240 nan 0.000 0.540 262 S N 0.818 116.496 115.700 -0.037 0.000 2.388 262 S HA -0.057 4.411 4.470 -0.002 0.000 0.223 262 S C 1.952 176.574 174.600 0.036 0.000 1.034 262 S CA 0.723 58.948 58.200 0.042 0.000 0.963 262 S CB -0.988 62.324 63.200 0.187 0.000 0.827 262 S HN 0.952 nan 8.310 nan 0.000 0.481 263 Y N 2.587 122.906 120.300 0.032 0.000 2.301 263 Y HA 0.313 4.862 4.550 -0.002 0.000 0.295 263 Y C 1.515 177.422 175.900 0.012 0.000 1.119 263 Y CA 0.692 58.806 58.100 0.022 0.000 1.162 263 Y CB -0.460 38.018 38.460 0.029 0.000 1.046 263 Y HN 0.410 nan 8.280 nan 0.000 0.538 264 D N -1.185 118.972 120.400 -0.405 0.000 2.513 264 D HA 0.099 4.738 4.640 -0.002 0.000 0.222 264 D C 0.550 176.725 176.300 -0.209 0.000 1.210 264 D CA -0.311 53.568 54.000 -0.202 0.000 0.825 264 D CB 0.044 40.779 40.800 -0.109 0.000 1.037 264 D HN 0.124 nan 8.370 nan 0.000 0.506 265 R N -0.121 120.230 120.500 -0.248 0.000 4.010 265 R HA -0.189 4.150 4.340 -0.002 0.000 0.409 265 R C 0.494 176.690 176.300 -0.172 0.000 1.120 265 R CA 1.123 57.110 56.100 -0.188 0.000 1.244 265 R CB -3.355 26.874 30.300 -0.118 0.000 1.799 265 R HN 0.584 nan 8.270 nan 0.000 0.559 266 S N 0.550 116.137 115.700 -0.189 0.000 2.572 266 S HA 0.338 4.806 4.470 -0.002 0.000 0.267 266 S C 0.538 175.092 174.600 -0.075 0.000 1.361 266 S CA -0.527 57.604 58.200 -0.116 0.000 1.009 266 S CB 0.887 64.028 63.200 -0.099 0.000 0.888 266 S HN 0.179 nan 8.310 nan 0.000 0.553 267 L N 1.198 122.410 121.223 -0.019 0.000 2.322 267 L HA 0.609 4.947 4.340 -0.002 0.000 0.279 267 L C -0.529 176.426 176.870 0.142 0.000 1.036 267 L CA -0.366 54.507 54.840 0.057 0.000 0.807 267 L CB 1.779 43.843 42.059 0.008 0.000 1.226 267 L HN 0.633 nan 8.230 nan 0.000 0.433 268 V N 3.309 123.360 119.914 0.228 0.000 2.443 268 V HA 0.417 4.536 4.120 -0.002 0.000 0.293 268 V C -2.364 173.824 176.094 0.156 0.000 1.021 268 V CA -1.716 60.686 62.300 0.170 0.000 0.848 268 V CB 1.754 33.649 31.823 0.120 0.000 0.998 268 V HN 0.578 nan 8.190 nan 0.000 0.424 269 P HA 0.284 nan 4.420 nan 0.000 0.271 269 P C -0.818 176.377 177.300 -0.175 0.000 1.220 269 P CA 0.146 63.147 63.100 -0.165 0.000 0.768 269 P CB 0.497 32.142 31.700 -0.092 0.000 0.848 270 L N 3.746 124.835 121.223 -0.223 0.000 2.322 270 L HA 0.395 4.734 4.340 -0.002 0.000 0.281 270 L C 0.325 177.113 176.870 -0.136 0.000 1.014 270 L CA -0.891 53.894 54.840 -0.091 0.000 0.815 270 L CB 1.327 43.444 42.059 0.097 0.000 1.247 270 L HN 0.210 nan 8.230 nan 0.000 0.421 271 N N 3.079 121.718 118.700 -0.103 0.000 2.411 271 N HA 0.285 5.024 4.740 -0.002 0.000 0.259 271 N C -0.586 174.802 175.510 -0.204 0.000 1.103 271 N CA -0.204 52.758 53.050 -0.146 0.000 0.954 271 N CB 1.159 39.587 38.487 -0.099 0.000 1.085 271 N HN 0.366 nan 8.380 nan 0.000 0.485 272 I N 1.503 121.842 120.570 -0.386 0.000 2.437 272 I HA 0.457 4.626 4.170 -0.002 0.000 0.298 272 I C -0.299 175.513 176.117 -0.509 0.000 0.984 272 I CA -0.421 60.489 61.300 -0.649 0.000 1.214 272 I CB 1.033 38.400 38.000 -1.056 0.000 1.365 272 I HN 0.528 nan 8.210 nan 0.000 0.469 273 S N 7.404 122.819 115.700 -0.476 0.000 2.614 273 S HA 0.662 5.131 4.470 -0.002 0.000 0.275 273 S C -1.026 173.293 174.600 -0.467 0.000 1.161 273 S CA -0.767 57.202 58.200 -0.385 0.000 0.969 273 S CB 0.727 63.847 63.200 -0.133 0.000 1.059 273 S HN 0.476 nan 8.310 nan 0.000 0.482 274 I N 3.933 124.181 120.570 -0.536 0.000 2.382 274 I HA 0.361 4.530 4.170 -0.002 0.000 0.285 274 I C -0.142 175.553 176.117 -0.703 0.000 1.007 274 I CA -0.513 60.375 61.300 -0.687 0.000 1.142 274 I CB 1.678 39.201 38.000 -0.794 0.000 1.289 274 I HN 0.625 nan 8.210 nan 0.000 0.453 275 M N 7.422 126.569 119.600 -0.754 0.000 2.144 275 M HA 0.463 4.942 4.480 -0.002 0.000 0.356 275 M C -1.274 174.596 176.300 -0.718 0.000 1.217 275 M CA -0.489 54.275 55.300 -0.894 0.000 1.087 275 M CB 0.890 32.911 32.600 -0.964 0.000 1.609 275 M HN 0.492 nan 8.290 nan 0.000 0.467 276 L N 6.141 126.942 121.223 -0.704 0.000 2.275 276 L HA 0.379 4.717 4.340 -0.002 0.000 0.288 276 L C 0.578 177.149 176.870 -0.499 0.000 1.046 276 L CA -0.712 53.750 54.840 -0.629 0.000 0.805 276 L CB 0.968 42.505 42.059 -0.871 0.000 1.193 276 L HN 0.910 nan 8.230 nan 0.000 0.426 277 N N 1.525 119.945 118.700 -0.466 0.000 1.156 277 N HA -0.423 4.315 4.740 -0.002 0.000 0.125 277 N C 1.152 176.191 175.510 -0.784 0.000 0.726 277 N CA 1.512 54.080 53.050 -0.803 0.000 0.887 277 N CB -0.910 36.999 38.487 -0.964 0.000 1.163 277 N HN 0.928 nan 8.380 nan 0.000 0.564 278 S N -1.226 113.920 115.700 -0.923 0.000 1.467 278 S HA -0.304 4.164 4.470 -0.002 0.000 0.243 278 S C 0.019 174.586 174.600 -0.054 0.000 0.713 278 S CA 2.225 60.204 58.200 -0.369 0.000 1.248 278 S CB -0.725 62.317 63.200 -0.264 0.000 1.485 278 S HN 0.861 nan 8.310 nan 0.000 0.508 279 R N 1.399 121.951 120.500 0.088 0.000 2.518 279 R HA 0.562 4.901 4.340 -0.002 0.000 0.296 279 R C -0.712 175.865 176.300 0.461 0.000 1.080 279 R CA 0.521 56.796 56.100 0.291 0.000 0.922 279 R CB 1.740 32.128 30.300 0.146 0.000 1.184 279 R HN 0.336 nan 8.270 nan 0.000 0.445 280 T N 3.353 118.134 114.554 0.379 0.000 2.875 280 T HA 0.400 4.748 4.350 -0.002 0.000 0.284 280 T C 1.121 175.814 174.700 -0.012 0.000 0.995 280 T CA -0.708 61.458 62.100 0.109 0.000 1.060 280 T CB 0.549 69.250 68.868 -0.278 0.000 0.967 280 T HN 0.649 nan 8.240 nan 0.000 0.476 281 I N 1.350 121.834 120.570 -0.143 0.000 4.154 281 I HA 0.483 4.652 4.170 -0.002 0.000 0.334 281 I C 0.414 176.421 176.117 -0.183 0.000 1.371 281 I CA -0.577 60.625 61.300 -0.163 0.000 1.110 281 I CB 0.447 38.316 38.000 -0.218 0.000 1.085 281 I HN 0.443 nan 8.210 nan 0.000 0.398 282 S N 0.363 115.940 115.700 -0.205 0.000 2.565 282 S HA 0.322 4.791 4.470 -0.002 0.000 0.269 282 S C 0.803 175.315 174.600 -0.148 0.000 1.153 282 S CA 0.126 58.226 58.200 -0.165 0.000 0.835 282 S CB 1.627 64.716 63.200 -0.185 0.000 1.122 282 S HN 0.323 nan 8.310 nan 0.000 0.462 283 S N 2.530 118.163 115.700 -0.111 0.000 2.442 283 S HA -0.085 4.383 4.470 -0.002 0.000 0.236 283 S C 1.183 175.725 174.600 -0.097 0.000 1.007 283 S CA 1.032 59.172 58.200 -0.100 0.000 0.965 283 S CB -0.570 62.587 63.200 -0.071 0.000 0.773 283 S HN 0.687 nan 8.310 nan 0.000 0.504 284 N N 1.531 120.179 118.700 -0.087 0.000 2.354 284 N HA 0.083 4.822 4.740 -0.002 0.000 0.179 284 N C 0.249 175.731 175.510 -0.047 0.000 1.021 284 N CA 0.400 53.419 53.050 -0.052 0.000 0.887 284 N CB -0.496 37.971 38.487 -0.034 0.000 0.974 284 N HN 0.316 nan 8.380 nan 0.000 0.437 285 V N 1.214 121.072 119.914 -0.094 0.000 2.585 285 V HA 0.233 4.352 4.120 -0.002 0.000 0.296 285 V C 1.088 177.087 176.094 -0.158 0.000 1.035 285 V CA 0.264 62.529 62.300 -0.059 0.000 1.084 285 V CB 1.113 32.878 31.823 -0.097 0.000 0.953 285 V HN 0.252 nan 8.190 nan 0.000 0.483 286 A N 3.755 126.550 122.820 -0.042 0.000 2.377 286 A HA 0.519 4.838 4.320 -0.002 0.000 0.209 286 A C -0.021 177.318 177.584 -0.409 0.000 1.359 286 A CA 0.143 52.012 52.037 -0.281 0.000 1.026 286 A CB 0.545 19.439 19.000 -0.178 0.000 1.224 286 A HN 0.693 nan 8.150 nan 0.000 0.528 287 Y N -1.429 119.119 120.300 0.412 0.000 2.552 287 Y HA 0.653 5.203 4.550 -0.002 0.000 0.337 287 Y C -0.186 176.052 175.900 0.562 0.000 1.094 287 Y CA -0.627 57.758 58.100 0.475 0.000 1.028 287 Y CB 1.911 40.512 38.460 0.235 0.000 1.321 287 Y HN 0.292 nan 8.280 nan 0.000 0.456 288 A N 2.738 125.862 122.820 0.506 0.000 2.488 288 A HA 0.880 5.199 4.320 -0.002 0.000 0.298 288 A C -1.774 175.809 177.584 -0.001 0.000 1.044 288 A CA -0.541 51.675 52.037 0.298 0.000 0.693 288 A CB 1.057 20.244 19.000 0.312 0.000 1.272 288 A HN 0.646 nan 8.150 nan 0.000 0.402 289 I N 1.435 121.978 120.570 -0.045 0.000 2.466 289 I HA 0.446 4.614 4.170 -0.002 0.000 0.289 289 I C -0.328 175.558 176.117 -0.386 0.000 1.026 289 I CA -0.340 60.794 61.300 -0.277 0.000 1.078 289 I CB 2.205 40.107 38.000 -0.163 0.000 1.249 289 I HN 0.793 nan 8.210 nan 0.000 0.429 290 Q N 6.259 125.725 119.800 -0.557 0.000 2.325 290 Q HA 0.522 4.861 4.340 -0.002 0.000 0.270 290 Q C -1.890 173.756 176.000 -0.589 0.000 1.020 290 Q CA -0.573 54.966 55.803 -0.440 0.000 0.785 290 Q CB 1.625 30.162 28.738 -0.335 0.000 1.259 290 Q HN 0.493 nan 8.270 nan 0.000 0.452 291 F N 2.044 121.852 119.950 -0.238 0.000 2.420 291 F HA 0.388 4.914 4.527 -0.002 0.000 0.342 291 F C 0.196 175.799 175.800 -0.328 0.000 1.113 291 F CA -0.562 57.202 58.000 -0.393 0.000 1.059 291 F CB 1.630 40.395 39.000 -0.391 0.000 1.128 291 F HN 0.510 nan 8.300 nan 0.000 0.475 292 E N 4.157 124.172 120.200 -0.308 0.000 2.283 292 E HA 0.173 4.522 4.350 -0.002 0.000 0.258 292 E C -1.592 174.880 176.600 -0.213 0.000 0.893 292 E CA -0.530 55.791 56.400 -0.131 0.000 0.798 292 E CB 0.974 30.633 29.700 -0.068 0.000 1.242 292 E HN 0.556 nan 8.360 nan 0.000 0.414 293 W N 3.092 124.402 121.300 0.016 0.000 2.376 293 W HA 0.404 5.063 4.660 -0.002 0.000 0.322 293 W C 0.113 176.637 176.519 0.008 0.000 1.160 293 W CA -0.739 56.605 57.345 -0.002 0.000 1.218 293 W CB 1.502 30.979 29.460 0.028 0.000 1.205 293 W HN 0.426 nan 8.180 nan 0.000 0.559 294 N N 3.039 121.846 118.700 0.177 0.000 2.480 294 N HA 0.198 4.937 4.740 -0.002 0.000 0.289 294 N C -1.526 173.995 175.510 0.018 0.000 1.073 294 N CA -0.573 52.528 53.050 0.085 0.000 0.885 294 N CB 2.406 40.905 38.487 0.021 0.000 1.421 294 N HN 0.181 nan 8.380 nan 0.000 0.503 295 L N 2.946 124.159 121.223 -0.017 0.000 2.334 295 L HA 0.501 4.840 4.340 -0.002 0.000 0.277 295 L C -0.246 176.551 176.870 -0.122 0.000 1.075 295 L CA 0.018 54.755 54.840 -0.171 0.000 0.804 295 L CB 0.474 42.288 42.059 -0.408 0.000 1.174 295 L HN 0.631 nan 8.230 nan 0.000 0.438 296 N N 3.889 122.508 118.700 -0.134 0.000 2.812 296 N HA 0.633 5.372 4.740 -0.002 0.000 0.262 296 N C -1.930 173.528 175.510 -0.087 0.000 1.241 296 N CA -0.115 52.880 53.050 -0.091 0.000 0.854 296 N CB 0.979 39.428 38.487 -0.064 0.000 1.506 296 N HN 0.900 nan 8.380 nan 0.000 0.576 297 A N 1.619 124.389 122.820 -0.083 0.000 2.556 297 A HA 0.656 4.975 4.320 -0.002 0.000 0.294 297 A C 0.779 178.339 177.584 -0.040 0.000 1.091 297 A CA -0.050 51.949 52.037 -0.062 0.000 0.704 297 A CB 1.193 20.147 19.000 -0.077 0.000 1.300 297 A HN 0.644 nan 8.150 nan 0.000 0.406 298 K N 0.319 120.705 120.400 -0.024 0.000 2.160 298 K HA 0.009 4.327 4.320 -0.002 0.000 0.206 298 K C 0.571 177.164 176.600 -0.011 0.000 1.047 298 K CA 2.341 58.620 56.287 -0.014 0.000 0.930 298 K CB -0.759 31.738 32.500 -0.005 0.000 0.720 298 K HN 1.075 nan 8.250 nan 0.000 0.450 299 E N -1.370 118.824 120.200 -0.011 0.000 2.413 299 E HA 0.415 4.763 4.350 -0.002 0.000 0.277 299 E C -0.630 175.964 176.600 -0.011 0.000 0.958 299 E CA -0.414 55.983 56.400 -0.005 0.000 0.779 299 E CB 1.404 31.109 29.700 0.008 0.000 1.278 299 E HN 0.123 nan 8.360 nan 0.000 0.456 300 S N 1.041 116.738 115.700 -0.006 0.000 2.560 300 S HA 0.122 4.591 4.470 -0.002 0.000 0.284 300 S C -1.702 172.915 174.600 0.028 0.000 1.327 300 S CA -0.630 57.564 58.200 -0.010 0.000 1.055 300 S CB 0.576 63.781 63.200 0.009 0.000 0.868 300 S HN 0.489 nan 8.310 nan 0.000 0.506 301 P HA 0.051 nan 4.420 nan 0.000 0.215 301 P C 0.150 177.601 177.300 0.252 0.000 1.157 301 P CA 1.186 64.350 63.100 0.107 0.000 0.859 301 P CB 0.133 31.826 31.700 -0.012 0.000 0.786 302 E N -1.289 119.029 120.200 0.197 0.000 2.235 302 E HA 0.274 4.623 4.350 -0.002 0.000 0.265 302 E C 0.675 177.342 176.600 0.111 0.000 0.940 302 E CA -0.133 56.402 56.400 0.224 0.000 0.819 302 E CB 1.538 31.373 29.700 0.224 0.000 1.206 302 E HN -0.010 nan 8.360 nan 0.000 0.409 303 S N 0.343 116.081 115.700 0.064 0.000 2.524 303 S HA 0.116 4.584 4.470 -0.002 0.000 0.222 303 S C 0.667 175.279 174.600 0.020 0.000 1.040 303 S CA -0.062 58.145 58.200 0.013 0.000 0.915 303 S CB 0.321 63.494 63.200 -0.045 0.000 0.831 303 S HN 0.347 nan 8.310 nan 0.000 0.492 304 N N 1.111 119.834 118.700 0.039 0.000 2.890 304 N HA 0.471 5.210 4.740 -0.002 0.000 0.317 304 N C -0.860 174.681 175.510 0.052 0.000 1.355 304 N CA -1.167 51.904 53.050 0.035 0.000 0.803 304 N CB 1.603 40.106 38.487 0.026 0.000 1.465 304 N HN 0.409 nan 8.380 nan 0.000 0.591 305 I N -0.549 120.042 120.570 0.035 0.000 2.575 305 I HA 0.662 4.831 4.170 -0.002 0.000 0.285 305 I C -0.610 175.533 176.117 0.044 0.000 1.085 305 I CA -0.337 60.980 61.300 0.028 0.000 1.403 305 I CB 0.711 38.715 38.000 0.006 0.000 1.409 305 I HN 0.503 nan 8.210 nan 0.000 0.557 306 A N 3.847 126.696 122.820 0.048 0.000 2.594 306 A HA 0.491 4.810 4.320 -0.002 0.000 0.296 306 A C -0.266 177.351 177.584 0.056 0.000 1.061 306 A CA -0.642 51.439 52.037 0.073 0.000 0.689 306 A CB 1.036 20.122 19.000 0.145 0.000 1.280 306 A HN 0.741 nan 8.150 nan 0.000 0.406 307 T N 2.433 117.010 114.554 0.039 0.000 2.736 307 T HA 0.205 4.554 4.350 -0.002 0.000 0.275 307 T C 0.501 175.229 174.700 0.046 0.000 0.962 307 T CA 0.504 62.606 62.100 0.004 0.000 1.214 307 T CB -0.690 68.172 68.868 -0.010 0.000 0.904 307 T HN 0.652 nan 8.240 nan 0.000 0.529 308 L N 5.500 126.691 121.223 -0.052 0.000 2.462 308 L HA 0.336 4.675 4.340 -0.002 0.000 0.272 308 L C 0.216 177.056 176.870 -0.049 0.000 1.166 308 L CA 0.068 54.852 54.840 -0.094 0.000 0.880 308 L CB 0.249 42.004 42.059 -0.507 0.000 1.142 308 L HN 0.765 nan 8.230 nan 0.000 0.473 309 T N 0.269 114.887 114.554 0.106 0.000 3.011 309 T HA 0.393 4.742 4.350 -0.002 0.000 0.303 309 T C -0.219 174.513 174.700 0.053 0.000 0.997 309 T CA -0.470 61.628 62.100 -0.004 0.000 1.007 309 T CB 1.337 70.185 68.868 -0.033 0.000 1.017 309 T HN 0.672 nan 8.240 nan 0.000 0.443 310 T N 0.508 115.014 114.554 -0.081 0.000 2.799 310 T HA 0.548 4.897 4.350 -0.002 0.000 0.286 310 T C 0.580 175.300 174.700 0.033 0.000 0.973 310 T CA -0.585 61.502 62.100 -0.022 0.000 1.035 310 T CB 1.140 69.859 68.868 -0.249 0.000 0.932 310 T HN 0.909 nan 8.240 nan 0.000 0.469 311 S N 4.435 120.197 115.700 0.103 0.000 2.554 311 S HA 0.120 4.589 4.470 -0.002 0.000 0.290 311 S C -2.279 172.333 174.600 0.021 0.000 1.309 311 S CA -0.814 57.438 58.200 0.086 0.000 1.047 311 S CB -0.623 62.687 63.200 0.184 0.000 0.828 311 S HN 0.660 nan 8.310 nan 0.000 0.509 312 P HA 0.166 nan 4.420 nan 0.000 0.263 312 P C -1.004 175.977 177.300 -0.531 0.000 1.195 312 P CA 0.061 62.921 63.100 -0.401 0.000 0.762 312 P CB 0.016 31.435 31.700 -0.468 0.000 0.799 313 F N 5.541 125.177 119.950 -0.523 0.000 2.426 313 F HA 0.533 5.059 4.527 -0.002 0.000 0.348 313 F C -1.146 174.478 175.800 -0.293 0.000 1.124 313 F CA -1.379 56.361 58.000 -0.433 0.000 1.008 313 F CB 0.452 39.412 39.000 -0.068 0.000 1.139 313 F HN 0.125 nan 8.300 nan 0.000 0.452 314 F N 7.283 126.912 119.950 -0.535 0.000 2.399 314 F HA 0.638 5.164 4.527 -0.001 0.000 0.334 314 F C -0.374 175.018 175.800 -0.680 0.000 1.097 314 F CA -0.865 56.854 58.000 -0.469 0.000 1.076 314 F CB 0.990 39.857 39.000 -0.221 0.000 1.162 314 F HN 0.461 nan 8.300 nan 0.000 0.495 315 F N -1.315 118.470 119.950 -0.275 0.000 2.789 315 F HA 0.881 5.407 4.527 -0.001 0.000 0.319 315 F C -1.172 174.588 175.800 -0.067 0.000 1.168 315 F CA -1.343 56.530 58.000 -0.211 0.000 0.934 315 F CB 1.594 40.498 39.000 -0.160 0.000 1.375 315 F HN 0.287 nan 8.300 nan 0.000 0.480 316 S N -0.058 115.761 115.700 0.198 0.000 2.535 316 S HA 0.665 5.133 4.470 -0.002 0.000 0.272 316 S C -1.992 172.731 174.600 0.204 0.000 1.149 316 S CA -0.769 57.448 58.200 0.027 0.000 0.888 316 S CB 1.777 64.960 63.200 -0.027 0.000 1.110 316 S HN 0.986 nan 8.310 nan 0.000 0.463 317 Y N -0.782 119.635 120.300 0.195 0.000 2.615 317 Y HA 0.752 5.301 4.550 -0.001 0.000 0.341 317 Y C -1.083 174.959 175.900 0.237 0.000 1.089 317 Y CA -1.655 56.593 58.100 0.246 0.000 1.049 317 Y CB 0.382 38.950 38.460 0.180 0.000 1.296 317 Y HN 0.546 nan 8.280 nan 0.000 0.470 318 I N 4.416 125.331 120.570 0.574 0.000 2.452 318 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 318 I C 0.358 176.683 176.117 0.347 0.000 1.079 318 I CA -0.298 61.165 61.300 0.271 0.000 1.387 318 I CB 0.430 38.456 38.000 0.042 0.000 1.404 318 I HN 0.707 nan 8.210 nan 0.000 0.522 319 R N 4.362 124.989 120.500 0.212 0.000 2.500 319 R HA 0.477 4.816 4.340 -0.002 0.000 0.277 319 R C -0.211 176.139 176.300 0.082 0.000 1.026 319 R CA -0.808 55.415 56.100 0.205 0.000 1.058 319 R CB 1.238 31.584 30.300 0.077 0.000 1.078 319 R HN 0.409 nan 8.270 nan 0.000 0.509 320 E N 0.641 120.882 120.200 0.068 0.000 2.451 320 E HA -0.020 4.329 4.350 -0.002 0.000 0.256 320 E C -0.959 175.634 176.600 -0.012 0.000 1.294 320 E CA 0.369 56.793 56.400 0.040 0.000 1.005 320 E CB 0.527 30.251 29.700 0.040 0.000 0.990 320 E HN 0.773 nan 8.360 nan 0.000 0.505 321 D N 1.614 122.013 120.400 -0.002 0.000 2.826 321 D HA 0.151 4.790 4.640 -0.002 0.000 0.239 321 D C -0.951 175.346 176.300 -0.006 0.000 1.329 321 D CA -0.495 53.489 54.000 -0.026 0.000 0.854 321 D CB -0.530 40.251 40.800 -0.031 0.000 1.494 321 D HN 0.412 nan 8.370 nan 0.000 0.540 322 D N 0.000 120.399 120.400 -0.001 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 322 D CA 0.000 54.009 54.000 0.014 0.000 0.868 322 D CB 0.000 40.800 40.800 0.000 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683