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 1h7z_1_A DATA FIRST_RESID 129 DATA SEQUENCE KNNTLWTGPK PEANCIIEYG KQNPDSKLTL ILVKNGGIVN GYVTLMGASD DATA SEQUENCE YVNTLFKNKN VSINVELYFD ATGHILPDSS SLKTDLELKY KQTADFSARG DATA SEQUENCE FMPSTTAYPF VLPNAGTHNE NYIFGQCYYK ASDGALFPLE VTVMLNKRLP DATA SEQUENCE DSRTSYVMTF LWSLNAGLAP ETTQATLITS PFTFSYIRED 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 129 K HA 0.000 nan 4.320 nan 0.000 0.191 129 K C 0.000 176.658 176.600 0.097 0.000 0.988 129 K CA 0.000 56.342 56.287 0.091 0.000 0.838 129 K CB 0.000 32.514 32.500 0.024 0.000 1.064 130 N N 1.320 120.108 118.700 0.147 0.000 2.926 130 N HA -0.131 4.609 4.740 0.001 0.000 0.249 130 N C -0.117 175.505 175.510 0.186 0.000 1.100 130 N CA 1.228 54.360 53.050 0.138 0.000 0.777 130 N CB -1.189 37.365 38.487 0.111 0.000 1.112 130 N HN 0.600 nan 8.380 nan 0.000 0.552 131 N N -1.145 117.633 118.700 0.131 0.000 2.184 131 N HA 0.078 4.818 4.740 0.001 0.000 0.206 131 N C -0.638 175.004 175.510 0.220 0.000 1.151 131 N CA 0.217 53.341 53.050 0.123 0.000 0.878 131 N CB 0.424 38.909 38.487 -0.003 0.000 1.014 131 N HN 0.024 nan 8.380 nan 0.000 0.512 132 T N 1.375 115.958 114.554 0.047 0.000 2.840 132 T HA 0.449 4.800 4.350 0.001 0.000 0.287 132 T C -1.332 173.069 174.700 -0.497 0.000 0.991 132 T CA -0.553 61.409 62.100 -0.229 0.000 0.964 132 T CB 1.701 70.237 68.868 -0.553 0.000 0.954 132 T HN 0.126 nan 8.240 nan 0.000 0.438 133 L N 6.088 126.939 121.223 -0.621 0.000 2.325 133 L HA 0.900 5.240 4.340 0.001 0.000 0.281 133 L C -1.506 175.295 176.870 -0.115 0.000 1.004 133 L CA -0.185 54.276 54.840 -0.633 0.000 0.823 133 L CB 0.769 42.050 42.059 -1.296 0.000 1.236 133 L HN 0.791 nan 8.230 nan 0.000 0.415 134 W N 2.563 123.757 121.300 -0.177 0.000 2.961 134 W HA 0.495 5.156 4.660 0.001 0.000 0.368 134 W C 0.015 176.523 176.519 -0.017 0.000 1.213 134 W CA -0.392 56.912 57.345 -0.069 0.000 1.173 134 W CB 0.167 29.575 29.460 -0.088 0.000 1.487 134 W HN 0.484 nan 8.180 nan 0.000 0.585 135 T N -0.579 113.988 114.554 0.021 0.000 3.081 135 T HA 0.459 4.809 4.350 0.001 0.000 0.255 135 T C 0.937 175.342 174.700 -0.493 0.000 1.113 135 T CA 0.912 62.922 62.100 -0.150 0.000 1.082 135 T CB -0.586 68.236 68.868 -0.077 0.000 0.939 135 T HN 1.961 nan 8.240 nan 0.000 0.506 136 G N 2.305 110.351 108.800 -1.258 0.000 2.662 136 G HA2 -0.016 3.945 3.960 0.001 0.000 0.686 136 G HA3 -0.016 3.945 3.960 0.001 0.000 0.686 136 G C -2.325 171.860 174.900 -1.193 0.000 1.271 136 G CA -0.394 43.760 45.100 -1.578 0.000 0.816 136 G HN 0.090 nan 8.290 nan 0.000 0.608 137 P HA 0.134 nan 4.420 nan 0.000 0.231 137 P C 0.573 177.732 177.300 -0.236 0.000 1.168 137 P CA 1.174 63.981 63.100 -0.488 0.000 0.779 137 P CB 0.318 31.838 31.700 -0.299 0.000 0.844 138 K N 0.658 120.921 120.400 -0.229 0.000 3.200 138 K HA 0.277 4.597 4.320 0.001 0.000 0.179 138 K C -2.676 173.847 176.600 -0.128 0.000 1.153 138 K CA -1.771 54.440 56.287 -0.127 0.000 0.836 138 K CB -0.047 32.401 32.500 -0.087 0.000 1.051 138 K HN -0.069 nan 8.250 nan 0.000 0.594 139 P HA 0.078 nan 4.420 nan 0.000 0.269 139 P C -0.356 176.897 177.300 -0.077 0.000 1.215 139 P CA -0.060 62.969 63.100 -0.120 0.000 0.780 139 P CB 0.943 32.573 31.700 -0.117 0.000 0.898 140 E N 0.163 120.324 120.200 -0.065 0.000 2.405 140 E HA 0.353 4.704 4.350 0.001 0.000 0.253 140 E C 0.145 176.719 176.600 -0.042 0.000 1.257 140 E CA -0.750 55.622 56.400 -0.047 0.000 0.960 140 E CB 0.454 30.131 29.700 -0.039 0.000 1.077 140 E HN 0.556 nan 8.360 nan 0.000 0.512 141 A N 2.272 125.071 122.820 -0.036 0.000 2.561 141 A HA -0.055 4.265 4.320 0.001 0.000 0.251 141 A C 0.369 177.936 177.584 -0.028 0.000 1.062 141 A CA 0.193 52.211 52.037 -0.033 0.000 0.761 141 A CB -0.388 18.594 19.000 -0.030 0.000 0.986 141 A HN 0.646 nan 8.150 nan 0.000 0.510 142 N N 0.492 119.176 118.700 -0.027 0.000 2.082 142 N HA 0.134 4.874 4.740 0.001 0.000 0.228 142 N C -0.561 174.942 175.510 -0.012 0.000 1.341 142 N CA 0.256 53.294 53.050 -0.018 0.000 0.873 142 N CB -0.081 38.395 38.487 -0.019 0.000 1.137 142 N HN 0.549 nan 8.380 nan 0.000 0.505 143 C N 0.937 120.228 119.300 -0.016 0.000 2.783 143 C HA 0.686 5.147 4.460 0.001 0.000 0.312 143 C C -1.248 173.735 174.990 -0.011 0.000 1.182 143 C CA -0.937 58.077 59.018 -0.008 0.000 1.432 143 C CB 0.356 28.093 27.740 -0.004 0.000 1.933 143 C HN 0.314 nan 8.230 nan 0.000 0.473 144 I N 7.340 127.906 120.570 -0.005 0.000 2.330 144 I HA 0.311 4.481 4.170 0.001 0.000 0.289 144 I C 0.462 176.588 176.117 0.014 0.000 1.001 144 I CA -0.400 60.895 61.300 -0.008 0.000 1.193 144 I CB 1.334 39.319 38.000 -0.025 0.000 1.345 144 I HN 0.578 nan 8.210 nan 0.000 0.461 145 I N 3.441 124.026 120.570 0.026 0.000 2.556 145 I HA 0.060 4.230 4.170 0.001 0.000 0.251 145 I C 1.298 177.465 176.117 0.083 0.000 1.105 145 I CA 0.824 62.165 61.300 0.069 0.000 1.436 145 I CB -0.394 37.653 38.000 0.079 0.000 1.139 145 I HN 0.621 nan 8.210 nan 0.000 0.438 146 E N 1.467 121.679 120.200 0.020 0.000 2.376 146 E HA -0.112 4.239 4.350 0.001 0.000 0.266 146 E C -0.770 175.773 176.600 -0.096 0.000 1.009 146 E CA -0.293 56.019 56.400 -0.148 0.000 0.902 146 E CB 0.466 29.860 29.700 -0.511 0.000 0.972 146 E HN 0.111 nan 8.360 nan 0.000 0.439 147 Y N 4.021 124.235 120.300 -0.143 0.000 2.721 147 Y HA 0.113 4.663 4.550 0.001 0.000 0.329 147 Y C 1.193 177.029 175.900 -0.107 0.000 1.211 147 Y CA 1.698 59.746 58.100 -0.087 0.000 1.512 147 Y CB 0.361 38.787 38.460 -0.057 0.000 1.249 147 Y HN 0.787 nan 8.280 nan 0.000 0.549 148 G N 4.034 112.361 108.800 -0.789 0.000 2.179 148 G HA2 -0.346 3.614 3.960 0.001 0.000 0.260 148 G HA3 -0.346 3.614 3.960 0.001 0.000 0.260 148 G C 0.266 174.990 174.900 -0.292 0.000 0.977 148 G CA 0.262 45.008 45.100 -0.590 0.000 0.641 148 G HN 0.775 nan 8.290 nan 0.000 0.533 149 K N 0.200 120.462 120.400 -0.230 0.000 2.185 149 K HA 0.517 4.837 4.320 0.001 0.000 0.271 149 K C 1.390 177.916 176.600 -0.124 0.000 1.013 149 K CA -0.277 55.917 56.287 -0.155 0.000 0.943 149 K CB 0.499 32.914 32.500 -0.142 0.000 0.998 149 K HN 0.027 nan 8.250 nan 0.000 0.468 150 Q N 1.332 121.076 119.800 -0.094 0.000 2.391 150 Q HA 0.142 4.483 4.340 0.001 0.000 0.211 150 Q C -0.359 175.608 176.000 -0.054 0.000 0.908 150 Q CA 0.592 56.351 55.803 -0.073 0.000 0.920 150 Q CB 0.413 29.113 28.738 -0.063 0.000 1.056 150 Q HN 0.533 nan 8.270 nan 0.000 0.523 151 N N 0.854 119.523 118.700 -0.051 0.000 2.292 151 N HA 0.392 5.132 4.740 0.001 0.000 0.303 151 N C -2.727 172.762 175.510 -0.036 0.000 1.140 151 N CA -1.729 51.298 53.050 -0.038 0.000 0.788 151 N CB 1.557 40.024 38.487 -0.033 0.000 1.361 151 N HN -0.224 nan 8.380 nan 0.000 0.489 152 P HA 0.004 nan 4.420 nan 0.000 0.264 152 P C -0.087 177.197 177.300 -0.025 0.000 1.183 152 P CA 0.428 63.513 63.100 -0.026 0.000 0.763 152 P CB 0.412 32.098 31.700 -0.023 0.000 0.807 153 D N -0.256 120.131 120.400 -0.022 0.000 2.527 153 D HA 0.108 4.749 4.640 0.001 0.000 0.224 153 D C -0.351 175.933 176.300 -0.027 0.000 1.217 153 D CA -0.200 53.790 54.000 -0.016 0.000 0.819 153 D CB -0.096 40.705 40.800 0.003 0.000 1.061 153 D HN 0.257 nan 8.370 nan 0.000 0.515 154 S N -1.125 114.553 115.700 -0.036 0.000 2.588 154 S HA 0.590 5.060 4.470 0.001 0.000 0.269 154 S C -1.321 173.247 174.600 -0.053 0.000 1.157 154 S CA -1.133 57.032 58.200 -0.058 0.000 0.824 154 S CB 1.887 65.041 63.200 -0.077 0.000 1.126 154 S HN -0.008 nan 8.310 nan 0.000 0.464 155 K N 1.135 121.495 120.400 -0.066 0.000 2.449 155 K HA 0.527 4.847 4.320 0.001 0.000 0.257 155 K C -1.422 175.142 176.600 -0.059 0.000 0.989 155 K CA -0.553 55.700 56.287 -0.056 0.000 0.916 155 K CB 1.522 33.990 32.500 -0.053 0.000 1.136 155 K HN 0.518 nan 8.250 nan 0.000 0.439 156 L N 2.337 123.537 121.223 -0.038 0.000 2.275 156 L HA 0.312 4.652 4.340 0.001 0.000 0.288 156 L C -0.646 176.225 176.870 0.002 0.000 1.046 156 L CA 0.358 55.185 54.840 -0.021 0.000 0.805 156 L CB 1.516 43.580 42.059 0.009 0.000 1.193 156 L HN 0.476 nan 8.230 nan 0.000 0.426 157 T N 6.664 121.237 114.554 0.032 0.000 2.743 157 T HA 0.570 4.920 4.350 0.001 0.000 0.292 157 T C -0.930 173.869 174.700 0.164 0.000 0.972 157 T CA -0.143 62.004 62.100 0.079 0.000 0.967 157 T CB 0.699 69.647 68.868 0.132 0.000 0.926 157 T HN 0.465 nan 8.240 nan 0.000 0.459 158 L N 5.475 126.804 121.223 0.176 0.000 2.438 158 L HA 0.706 5.046 4.340 0.001 0.000 0.270 158 L C -1.586 175.467 176.870 0.304 0.000 0.972 158 L CA -0.608 54.389 54.840 0.262 0.000 0.831 158 L CB 1.259 43.467 42.059 0.249 0.000 1.273 158 L HN 0.616 nan 8.230 nan 0.000 0.405 159 I N 5.953 126.726 120.570 0.339 0.000 2.466 159 I HA 0.450 4.620 4.170 0.001 0.000 0.289 159 I C -1.054 175.167 176.117 0.173 0.000 1.026 159 I CA -0.611 60.855 61.300 0.276 0.000 1.078 159 I CB 1.912 40.048 38.000 0.227 0.000 1.249 159 I HN 0.429 nan 8.210 nan 0.000 0.429 160 L N 6.872 128.157 121.223 0.103 0.000 2.343 160 L HA 0.613 4.954 4.340 0.001 0.000 0.278 160 L C -0.850 176.080 176.870 0.101 0.000 0.996 160 L CA -0.789 54.104 54.840 0.089 0.000 0.831 160 L CB 1.896 44.052 42.059 0.162 0.000 1.232 160 L HN 0.280 nan 8.230 nan 0.000 0.413 161 V N 2.951 122.887 119.914 0.038 0.000 2.495 161 V HA 0.356 4.476 4.120 0.001 0.000 0.298 161 V C 0.069 176.151 176.094 -0.020 0.000 1.031 161 V CA -1.013 61.313 62.300 0.043 0.000 0.871 161 V CB 2.113 33.903 31.823 -0.056 0.000 0.988 161 V HN 0.629 nan 8.190 nan 0.000 0.432 162 K N 3.108 123.483 120.400 -0.041 0.000 2.326 162 K HA 0.328 4.649 4.320 0.001 0.000 0.275 162 K C -0.232 176.283 176.600 -0.141 0.000 1.018 162 K CA -0.143 56.034 56.287 -0.184 0.000 0.962 162 K CB 0.369 32.686 32.500 -0.305 0.000 0.953 162 K HN 0.607 nan 8.250 nan 0.000 0.475 163 N N 1.534 120.144 118.700 -0.149 0.000 2.621 163 N HA 0.214 4.955 4.740 0.001 0.000 0.271 163 N C -0.096 175.351 175.510 -0.106 0.000 1.181 163 N CA 0.714 53.696 53.050 -0.113 0.000 0.805 163 N CB 0.936 39.361 38.487 -0.103 0.000 1.351 163 N HN 0.757 nan 8.380 nan 0.000 0.539 164 G N 2.651 111.394 108.800 -0.095 0.000 2.611 164 G HA2 -0.308 3.652 3.960 0.001 0.000 0.301 164 G HA3 -0.308 3.652 3.960 0.001 0.000 0.301 164 G C 0.864 175.707 174.900 -0.095 0.000 1.233 164 G CA 0.281 45.331 45.100 -0.082 0.000 0.993 164 G HN 0.944 nan 8.290 nan 0.000 0.553 165 G N 0.551 109.305 108.800 -0.076 0.000 2.920 165 G HA2 0.498 4.458 3.960 0.001 0.000 0.208 165 G HA3 0.498 4.458 3.960 0.001 0.000 0.208 165 G C 0.827 175.681 174.900 -0.077 0.000 1.159 165 G CA 1.061 46.119 45.100 -0.071 0.000 0.784 165 G HN 1.453 nan 8.290 nan 0.000 0.535 166 I N -3.183 117.323 120.570 -0.108 0.000 2.910 166 I HA 0.762 4.932 4.170 0.001 0.000 0.310 166 I C -0.969 174.991 176.117 -0.261 0.000 1.043 166 I CA -1.358 59.850 61.300 -0.153 0.000 1.053 166 I CB 2.384 40.310 38.000 -0.123 0.000 1.242 166 I HN -0.304 nan 8.210 nan 0.000 0.452 167 V N 3.068 122.701 119.914 -0.469 0.000 2.483 167 V HA 0.381 4.501 4.120 0.001 0.000 0.295 167 V C -0.299 175.477 176.094 -0.529 0.000 1.035 167 V CA -0.591 61.384 62.300 -0.541 0.000 0.896 167 V CB 1.545 32.875 31.823 -0.823 0.000 0.986 167 V HN 0.707 nan 8.190 nan 0.000 0.447 168 N N 3.199 121.694 118.700 -0.342 0.000 2.419 168 N HA 0.543 5.283 4.740 0.001 0.000 0.277 168 N C 0.052 175.348 175.510 -0.358 0.000 1.006 168 N CA -0.051 52.808 53.050 -0.319 0.000 0.923 168 N CB 2.133 40.509 38.487 -0.185 0.000 1.140 168 N HN 0.850 nan 8.380 nan 0.000 0.488 169 G N 0.495 108.917 108.800 -0.630 0.000 2.454 169 G HA2 0.535 4.495 3.960 0.001 0.000 0.329 169 G HA3 0.535 4.495 3.960 0.001 0.000 0.329 169 G C -1.786 172.942 174.900 -0.287 0.000 1.177 169 G CA -0.261 44.424 45.100 -0.692 0.000 0.951 169 G HN 0.445 nan 8.290 nan 0.000 0.485 170 Y N 0.514 120.790 120.300 -0.040 0.000 2.401 170 Y HA 0.594 5.144 4.550 0.001 0.000 0.330 170 Y C -1.540 174.523 175.900 0.271 0.000 1.071 170 Y CA -1.062 57.119 58.100 0.135 0.000 1.049 170 Y CB 1.975 40.486 38.460 0.085 0.000 1.239 170 Y HN 0.657 nan 8.280 nan 0.000 0.437 171 V N 5.766 125.792 119.914 0.186 0.000 2.888 171 V HA 0.842 4.962 4.120 0.001 0.000 0.309 171 V C -1.511 174.637 176.094 0.088 0.000 1.114 171 V CA 0.102 62.514 62.300 0.185 0.000 0.940 171 V CB 2.282 34.148 31.823 0.073 0.000 1.021 171 V HN 0.959 nan 8.190 nan 0.000 0.426 172 T N 5.750 120.355 114.554 0.084 0.000 2.932 172 T HA 0.651 5.002 4.350 0.001 0.000 0.318 172 T C -2.048 172.613 174.700 -0.065 0.000 1.265 172 T CA -0.354 61.763 62.100 0.027 0.000 1.036 172 T CB 1.455 70.325 68.868 0.003 0.000 1.209 172 T HN 0.866 nan 8.240 nan 0.000 0.484 173 L N 4.607 125.682 121.223 -0.246 0.000 2.365 173 L HA 0.867 5.207 4.340 0.001 0.000 0.273 173 L C -0.867 175.855 176.870 -0.248 0.000 1.000 173 L CA -0.634 54.014 54.840 -0.320 0.000 0.819 173 L CB 1.770 43.423 42.059 -0.676 0.000 1.284 173 L HN 0.862 nan 8.230 nan 0.000 0.418 174 M N 3.539 123.039 119.600 -0.168 0.000 2.326 174 M HA 0.668 5.148 4.480 0.001 0.000 0.306 174 M C -0.164 176.058 176.300 -0.130 0.000 1.054 174 M CA -0.518 54.708 55.300 -0.124 0.000 0.922 174 M CB 1.660 34.219 32.600 -0.068 0.000 1.632 174 M HN 0.757 nan 8.290 nan 0.000 0.436 175 G N 2.286 111.003 108.800 -0.138 0.000 2.503 175 G HA2 0.585 4.545 3.960 0.001 0.000 0.257 175 G HA3 0.585 4.545 3.960 0.001 0.000 0.257 175 G C -0.230 174.621 174.900 -0.081 0.000 1.214 175 G CA -0.073 44.947 45.100 -0.133 0.000 0.839 175 G HN 0.943 nan 8.290 nan 0.000 0.559 176 A N 0.449 123.232 122.820 -0.062 0.000 2.709 176 A HA 0.632 4.952 4.320 0.001 0.000 0.241 176 A C 0.296 177.864 177.584 -0.026 0.000 0.879 176 A CA 0.475 52.487 52.037 -0.041 0.000 1.120 176 A CB -0.098 18.879 19.000 -0.039 0.000 1.226 176 A HN 1.782 nan 8.150 nan 0.000 0.468 177 S N -1.550 114.137 115.700 -0.021 0.000 2.565 177 S HA 0.474 4.944 4.470 0.001 0.000 0.269 177 S C -0.482 174.121 174.600 0.005 0.000 1.153 177 S CA -0.328 57.874 58.200 0.004 0.000 0.835 177 S CB 1.133 64.352 63.200 0.033 0.000 1.122 177 S HN -0.060 nan 8.310 nan 0.000 0.462 178 D N 0.599 121.010 120.400 0.020 0.000 2.178 178 D HA -0.039 4.601 4.640 0.001 0.000 0.202 178 D C 1.367 177.675 176.300 0.013 0.000 0.974 178 D CA 1.571 55.576 54.000 0.009 0.000 0.841 178 D CB -0.402 40.410 40.800 0.019 0.000 0.953 178 D HN 0.658 nan 8.370 nan 0.000 0.478 179 Y N 1.627 121.893 120.300 -0.058 0.000 2.114 179 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 179 Y C 2.189 178.028 175.900 -0.101 0.000 1.143 179 Y CA 1.299 59.361 58.100 -0.064 0.000 1.135 179 Y CB -0.375 38.055 38.460 -0.049 0.000 0.980 179 Y HN -0.200 nan 8.280 nan 0.000 0.499 180 V N 1.075 120.960 119.914 -0.048 0.000 2.343 180 V HA -0.294 3.827 4.120 0.001 0.000 0.247 180 V C 1.575 177.471 176.094 -0.330 0.000 1.051 180 V CA 2.113 64.275 62.300 -0.230 0.000 1.036 180 V CB -0.711 31.044 31.823 -0.113 0.000 0.654 180 V HN 0.458 nan 8.190 nan 0.000 0.451 181 N N 0.447 119.020 118.700 -0.211 0.000 2.515 181 N HA -0.049 4.692 4.740 0.001 0.000 0.191 181 N C 1.395 176.796 175.510 -0.181 0.000 1.182 181 N CA 1.245 54.182 53.050 -0.189 0.000 0.879 181 N CB 0.035 38.462 38.487 -0.099 0.000 0.984 181 N HN 0.749 nan 8.380 nan 0.000 0.453 182 T N -3.659 110.757 114.554 -0.230 0.000 3.043 182 T HA 0.286 4.636 4.350 0.001 0.000 0.272 182 T C 1.670 176.216 174.700 -0.258 0.000 0.990 182 T CA -0.266 61.721 62.100 -0.189 0.000 0.897 182 T CB -0.108 68.682 68.868 -0.130 0.000 1.111 182 T HN -0.037 nan 8.240 nan 0.000 0.529 183 L N -0.066 120.908 121.223 -0.415 0.000 2.127 183 L HA 0.079 4.419 4.340 0.001 0.000 0.211 183 L C 1.417 178.191 176.870 -0.160 0.000 1.089 183 L CA 1.164 55.763 54.840 -0.402 0.000 0.757 183 L CB -0.526 41.190 42.059 -0.572 0.000 0.899 183 L HN 0.253 nan 8.230 nan 0.000 0.434 184 F N 0.154 119.913 119.950 -0.318 0.000 2.695 184 F HA 0.042 4.570 4.527 0.001 0.000 0.301 184 F C 1.786 177.444 175.800 -0.237 0.000 1.182 184 F CA 0.084 57.876 58.000 -0.347 0.000 1.412 184 F CB -0.913 37.745 39.000 -0.570 0.000 1.056 184 F HN -0.004 nan 8.300 nan 0.000 0.522 185 K N -0.436 119.955 120.400 -0.015 0.000 2.426 185 K HA 0.036 4.357 4.320 0.001 0.000 0.193 185 K C 0.524 177.100 176.600 -0.040 0.000 1.028 185 K CA 0.187 56.455 56.287 -0.031 0.000 1.047 185 K CB 0.247 32.724 32.500 -0.037 0.000 0.821 185 K HN 0.079 nan 8.250 nan 0.000 0.513 186 N N 0.852 119.528 118.700 -0.040 0.000 2.443 186 N HA 0.052 4.792 4.740 0.001 0.000 0.293 186 N C 0.454 175.920 175.510 -0.073 0.000 1.159 186 N CA -0.085 52.939 53.050 -0.043 0.000 0.904 186 N CB 1.646 40.114 38.487 -0.033 0.000 1.214 186 N HN 0.044 nan 8.380 nan 0.000 0.513 187 K N -0.247 120.112 120.400 -0.069 0.000 2.361 187 K HA 0.154 4.474 4.320 0.001 0.000 0.196 187 K C -0.329 176.223 176.600 -0.080 0.000 1.039 187 K CA 0.625 56.855 56.287 -0.095 0.000 1.001 187 K CB 0.352 32.822 32.500 -0.051 0.000 0.795 187 K HN 0.258 nan 8.250 nan 0.000 0.495 188 N N 1.431 120.104 118.700 -0.045 0.000 2.442 188 N HA 0.265 5.005 4.740 0.001 0.000 0.274 188 N C -1.629 173.880 175.510 -0.002 0.000 1.002 188 N CA -0.406 52.629 53.050 -0.025 0.000 0.910 188 N CB 2.294 40.773 38.487 -0.014 0.000 1.244 188 N HN -0.105 nan 8.380 nan 0.000 0.492 189 V N 0.737 120.665 119.914 0.023 0.000 2.841 189 V HA 0.509 4.629 4.120 0.001 0.000 0.310 189 V C -0.354 175.793 176.094 0.089 0.000 1.090 189 V CA -0.662 61.681 62.300 0.071 0.000 0.930 189 V CB 2.307 34.245 31.823 0.193 0.000 1.014 189 V HN 0.522 nan 8.190 nan 0.000 0.425 190 S N 4.076 119.824 115.700 0.080 0.000 2.605 190 S HA 0.725 5.195 4.470 0.001 0.000 0.308 190 S C -0.733 173.935 174.600 0.114 0.000 1.113 190 S CA -0.356 57.903 58.200 0.099 0.000 1.049 190 S CB 1.257 64.499 63.200 0.071 0.000 1.001 190 S HN 0.544 nan 8.310 nan 0.000 0.480 191 I N 3.474 124.151 120.570 0.178 0.000 2.389 191 I HA 0.381 4.552 4.170 0.001 0.000 0.288 191 I C -0.609 175.686 176.117 0.297 0.000 0.999 191 I CA -0.557 60.857 61.300 0.191 0.000 1.129 191 I CB 1.604 39.683 38.000 0.132 0.000 1.288 191 I HN 0.504 nan 8.210 nan 0.000 0.444 192 N N 4.878 123.712 118.700 0.224 0.000 2.342 192 N HA 0.607 5.348 4.740 0.001 0.000 0.293 192 N C -1.328 174.318 175.510 0.227 0.000 1.026 192 N CA -0.509 52.668 53.050 0.211 0.000 0.857 192 N CB 2.582 41.150 38.487 0.135 0.000 1.256 192 N HN 0.152 nan 8.380 nan 0.000 0.484 193 V N 1.817 121.893 119.914 0.269 0.000 2.444 193 V HA 0.409 4.529 4.120 0.001 0.000 0.294 193 V C -0.689 175.485 176.094 0.133 0.000 1.022 193 V CA -0.618 61.830 62.300 0.247 0.000 0.850 193 V CB 1.557 33.619 31.823 0.399 0.000 0.992 193 V HN 0.636 nan 8.190 nan 0.000 0.426 194 E N 4.671 124.859 120.200 -0.020 0.000 2.187 194 E HA 0.702 5.052 4.350 0.001 0.000 0.268 194 E C -1.243 175.084 176.600 -0.455 0.000 0.896 194 E CA -0.347 55.902 56.400 -0.253 0.000 0.766 194 E CB 2.166 31.657 29.700 -0.348 0.000 1.142 194 E HN 0.544 nan 8.360 nan 0.000 0.408 195 L N 3.623 124.552 121.223 -0.489 0.000 2.349 195 L HA 0.521 4.862 4.340 0.001 0.000 0.278 195 L C -1.167 175.328 176.870 -0.625 0.000 0.996 195 L CA -1.045 53.484 54.840 -0.519 0.000 0.825 195 L CB 0.534 42.450 42.059 -0.237 0.000 1.243 195 L HN 0.486 nan 8.230 nan 0.000 0.412 196 Y N 2.623 122.740 120.300 -0.305 0.000 2.364 196 Y HA 0.614 5.165 4.550 0.001 0.000 0.340 196 Y C -0.387 175.356 175.900 -0.261 0.000 0.975 196 Y CA -1.059 56.953 58.100 -0.147 0.000 1.089 196 Y CB 1.464 39.897 38.460 -0.044 0.000 1.192 196 Y HN 0.270 nan 8.280 nan 0.000 0.454 197 F N 1.778 121.914 119.950 0.310 0.000 2.561 197 F HA 0.396 4.923 4.527 0.000 0.000 0.321 197 F C 0.232 176.179 175.800 0.245 0.000 1.065 197 F CA -1.187 56.970 58.000 0.262 0.000 0.934 197 F CB 1.354 40.522 39.000 0.280 0.000 1.215 197 F HN 0.503 nan 8.300 nan 0.000 0.471 198 D N 0.944 121.578 120.400 0.390 0.000 2.440 198 D HA 0.327 4.967 4.640 0.001 0.000 0.269 198 D C 1.016 177.500 176.300 0.307 0.000 1.249 198 D CA -0.328 53.830 54.000 0.263 0.000 1.055 198 D CB 0.123 41.042 40.800 0.198 0.000 1.104 198 D HN 0.522 nan 8.370 nan 0.000 0.561 199 A N -1.209 121.733 122.820 0.203 0.000 2.121 199 A HA 0.004 4.325 4.320 0.001 0.000 0.218 199 A C 1.587 179.320 177.584 0.249 0.000 1.154 199 A CA 1.663 53.831 52.037 0.218 0.000 0.679 199 A CB -0.994 18.073 19.000 0.111 0.000 0.795 199 A HN 0.674 nan 8.150 nan 0.000 0.458 200 T N -4.862 109.805 114.554 0.190 0.000 3.215 200 T HA 0.457 4.808 4.350 0.001 0.000 0.271 200 T C 1.080 175.703 174.700 -0.128 0.000 1.012 200 T CA 0.740 62.890 62.100 0.083 0.000 0.899 200 T CB 0.035 68.975 68.868 0.121 0.000 1.089 200 T HN 1.541 nan 8.240 nan 0.000 0.552 201 G N 1.328 110.133 108.800 0.008 0.000 2.143 201 G HA2 -0.235 3.725 3.960 0.001 0.000 0.248 201 G HA3 -0.235 3.725 3.960 0.001 0.000 0.248 201 G C -0.229 174.618 174.900 -0.088 0.000 0.991 201 G CA 0.013 45.045 45.100 -0.113 0.000 0.689 201 G HN 0.766 nan 8.290 nan 0.000 0.522 202 H N -0.507 118.698 119.070 0.226 0.000 2.467 202 H HA 0.557 5.113 4.556 0.001 0.000 0.331 202 H C 1.052 176.551 175.328 0.283 0.000 1.120 202 H CA -1.034 55.142 56.048 0.213 0.000 1.270 202 H CB 1.016 30.794 29.762 0.027 0.000 1.466 202 H HN 0.096 nan 8.280 nan 0.000 0.504 203 I N 3.048 123.800 120.570 0.302 0.000 2.752 203 I HA -0.122 4.049 4.170 0.001 0.000 0.287 203 I C 0.167 176.317 176.117 0.056 0.000 1.188 203 I CA 0.454 61.756 61.300 0.003 0.000 1.427 203 I CB 0.113 38.094 38.000 -0.032 0.000 1.365 203 I HN 0.464 nan 8.210 nan 0.000 0.585 204 L N 8.905 130.136 121.223 0.014 0.000 2.287 204 L HA 0.236 4.576 4.340 0.001 0.000 0.280 204 L C -1.318 175.576 176.870 0.040 0.000 1.055 204 L CA -1.260 53.614 54.840 0.057 0.000 0.863 204 L CB 1.026 43.139 42.059 0.089 0.000 1.245 204 L HN 0.407 nan 8.230 nan 0.000 0.432 205 P HA -0.100 nan 4.420 nan 0.000 0.223 205 P C 0.440 177.755 177.300 0.025 0.000 1.151 205 P CA 0.792 63.903 63.100 0.017 0.000 0.787 205 P CB 0.473 32.182 31.700 0.015 0.000 0.788 206 D N 0.502 120.921 120.400 0.031 0.000 2.117 206 D HA -0.112 4.529 4.640 0.001 0.000 0.197 206 D C 2.081 178.411 176.300 0.049 0.000 0.987 206 D CA 1.945 55.961 54.000 0.026 0.000 0.829 206 D CB -0.501 40.309 40.800 0.017 0.000 0.961 206 D HN 0.304 nan 8.370 nan 0.000 0.460 207 S N -0.862 114.898 115.700 0.099 0.000 2.492 207 S HA 0.133 4.603 4.470 0.001 0.000 0.218 207 S C 1.122 175.884 174.600 0.270 0.000 1.016 207 S CA -0.379 57.932 58.200 0.186 0.000 0.916 207 S CB 0.318 63.626 63.200 0.180 0.000 0.791 207 S HN -0.095 nan 8.310 nan 0.000 0.513 208 S N 2.104 117.893 115.700 0.148 0.000 2.617 208 S HA 0.371 4.841 4.470 0.001 0.000 0.269 208 S C 1.009 175.585 174.600 -0.040 0.000 1.292 208 S CA -0.578 57.591 58.200 -0.052 0.000 1.010 208 S CB 1.377 64.497 63.200 -0.133 0.000 0.944 208 S HN 0.365 nan 8.310 nan 0.000 0.536 209 S N 0.663 116.322 115.700 -0.069 0.000 2.383 209 S HA -0.025 4.445 4.470 0.001 0.000 0.227 209 S C 0.619 175.212 174.600 -0.011 0.000 1.026 209 S CA 0.396 58.588 58.200 -0.015 0.000 0.981 209 S CB -0.232 62.977 63.200 0.015 0.000 0.818 209 S HN 0.520 nan 8.310 nan 0.000 0.472 210 L N 2.699 123.907 121.223 -0.024 0.000 2.313 210 L HA 0.253 4.593 4.340 0.001 0.000 0.282 210 L C 0.596 177.458 176.870 -0.013 0.000 1.092 210 L CA 0.210 55.044 54.840 -0.009 0.000 0.831 210 L CB 0.484 42.542 42.059 -0.002 0.000 1.159 210 L HN -0.221 nan 8.230 nan 0.000 0.442 211 K N 2.779 123.177 120.400 -0.003 0.000 2.374 211 K HA 0.262 4.582 4.320 0.001 0.000 0.196 211 K C -0.161 176.445 176.600 0.010 0.000 1.023 211 K CA 0.162 56.449 56.287 -0.000 0.000 1.103 211 K CB 0.151 32.647 32.500 -0.006 0.000 0.848 211 K HN 0.606 nan 8.250 nan 0.000 0.528 212 T N 1.135 115.700 114.554 0.019 0.000 2.861 212 T HA 0.146 4.496 4.350 0.001 0.000 0.287 212 T C -0.628 174.112 174.700 0.066 0.000 1.003 212 T CA -0.801 61.320 62.100 0.036 0.000 0.977 212 T CB 2.439 71.322 68.868 0.025 0.000 0.996 212 T HN -0.037 nan 8.240 nan 0.000 0.448 213 D N 1.552 122.011 120.400 0.098 0.000 2.378 213 D HA 0.165 4.805 4.640 0.001 0.000 0.238 213 D C 0.150 176.566 176.300 0.194 0.000 1.180 213 D CA -0.147 53.953 54.000 0.166 0.000 0.895 213 D CB 0.561 41.490 40.800 0.216 0.000 1.192 213 D HN 0.327 nan 8.370 nan 0.000 0.438 214 L N 1.333 122.715 121.223 0.265 0.000 2.466 214 L HA 0.275 4.615 4.340 0.001 0.000 0.257 214 L C 0.859 177.917 176.870 0.314 0.000 1.189 214 L CA -0.203 54.794 54.840 0.261 0.000 0.813 214 L CB 0.375 42.597 42.059 0.272 0.000 1.118 214 L HN 0.485 nan 8.230 nan 0.000 0.471 215 E N 1.207 121.545 120.200 0.230 0.000 2.343 215 E HA 0.526 4.877 4.350 0.001 0.000 0.270 215 E C -1.319 175.234 176.600 -0.077 0.000 0.895 215 E CA -0.976 55.490 56.400 0.110 0.000 0.767 215 E CB 1.922 31.696 29.700 0.123 0.000 1.248 215 E HN 0.344 nan 8.360 nan 0.000 0.440 216 L N 2.208 123.170 121.223 -0.435 0.000 2.426 216 L HA 0.151 4.491 4.340 0.001 0.000 0.271 216 L C 1.623 178.252 176.870 -0.402 0.000 1.169 216 L CA -0.200 54.347 54.840 -0.488 0.000 0.836 216 L CB 0.436 42.157 42.059 -0.563 0.000 1.112 216 L HN 0.747 nan 8.230 nan 0.000 0.465 217 K N 2.093 122.072 120.400 -0.701 0.000 2.442 217 K HA -0.113 4.207 4.320 0.001 0.000 0.199 217 K C -0.667 175.390 176.600 -0.905 0.000 1.044 217 K CA 1.171 56.933 56.287 -0.875 0.000 0.941 217 K CB 0.044 31.755 32.500 -1.314 0.000 0.759 217 K HN 0.435 nan 8.250 nan 0.000 0.472 218 Y N 0.172 120.395 120.300 -0.128 0.000 2.346 218 Y HA 0.227 4.778 4.550 0.001 0.000 0.332 218 Y C 0.465 176.313 175.900 -0.086 0.000 0.985 218 Y CA -1.613 56.438 58.100 -0.083 0.000 1.112 218 Y CB 1.356 39.769 38.460 -0.077 0.000 1.170 218 Y HN -0.288 nan 8.280 nan 0.000 0.447 219 K N 1.286 121.739 120.400 0.088 0.000 2.710 219 K HA -0.009 4.311 4.320 0.001 0.000 0.345 219 K C -0.284 176.341 176.600 0.042 0.000 0.767 219 K CA 0.771 57.085 56.287 0.045 0.000 0.916 219 K CB -0.013 32.525 32.500 0.064 0.000 0.556 219 K HN 0.649 nan 8.250 nan 0.000 0.910 220 Q N -0.136 119.705 119.800 0.067 0.000 2.313 220 Q HA 0.231 4.571 4.340 0.001 0.000 0.255 220 Q C -1.419 174.647 176.000 0.110 0.000 0.944 220 Q CA -0.154 55.717 55.803 0.114 0.000 0.881 220 Q CB 2.034 30.857 28.738 0.141 0.000 1.375 220 Q HN 0.355 nan 8.270 nan 0.000 0.422 221 T N 1.271 115.894 114.554 0.114 0.000 2.753 221 T HA 0.555 4.905 4.350 0.001 0.000 0.297 221 T C 0.558 175.330 174.700 0.121 0.000 0.981 221 T CA 0.563 62.721 62.100 0.096 0.000 0.956 221 T CB 0.724 69.637 68.868 0.074 0.000 0.936 221 T HN 0.695 nan 8.240 nan 0.000 0.463 222 A N 3.716 126.599 122.820 0.106 0.000 3.141 222 A HA -0.159 4.161 4.320 0.001 0.000 0.242 222 A C 0.865 178.518 177.584 0.114 0.000 1.313 222 A CA 0.757 52.849 52.037 0.092 0.000 1.060 222 A CB -2.263 16.787 19.000 0.083 0.000 1.153 222 A HN 0.844 nan 8.150 nan 0.000 0.847 223 D N -2.563 117.946 120.400 0.182 0.000 3.685 223 D HA -0.171 4.469 4.640 0.001 0.000 0.152 223 D C 0.418 177.027 176.300 0.514 0.000 0.966 223 D CA 3.074 57.289 54.000 0.359 0.000 1.085 223 D CB -0.968 40.005 40.800 0.289 0.000 0.521 223 D HN 1.913 nan 8.370 nan 0.000 0.543 224 F N -3.010 117.072 119.950 0.220 0.000 2.900 224 F HA 0.478 5.005 4.527 0.000 0.000 0.321 224 F C -0.903 175.079 175.800 0.303 0.000 1.160 224 F CA -0.639 57.498 58.000 0.228 0.000 0.890 224 F CB 1.547 40.667 39.000 0.200 0.000 1.334 224 F HN 0.142 nan 8.300 nan 0.000 0.459 225 S N 0.328 116.166 115.700 0.229 0.000 2.429 225 S HA 0.713 5.184 4.470 0.001 0.000 0.302 225 S C 0.113 174.812 174.600 0.165 0.000 1.115 225 S CA 0.159 58.401 58.200 0.069 0.000 1.095 225 S CB 1.001 64.260 63.200 0.097 0.000 0.987 225 S HN 1.267 nan 8.310 nan 0.000 0.474 226 A N 5.246 128.020 122.820 -0.078 0.000 2.545 226 A HA 0.296 4.616 4.320 0.001 0.000 0.277 226 A C 1.708 179.346 177.584 0.090 0.000 1.301 226 A CA -0.338 51.825 52.037 0.211 0.000 0.935 226 A CB -0.190 18.844 19.000 0.057 0.000 1.093 226 A HN 0.896 nan 8.150 nan 0.000 0.519 227 R N 0.119 120.611 120.500 -0.012 0.000 2.127 227 R HA -0.136 4.204 4.340 0.001 0.000 0.238 227 R C 1.881 178.100 176.300 -0.135 0.000 1.134 227 R CA 1.630 57.671 56.100 -0.097 0.000 0.975 227 R CB -0.347 29.947 30.300 -0.009 0.000 0.865 227 R HN 0.463 nan 8.270 nan 0.000 0.447 228 G N -0.864 107.872 108.800 -0.108 0.000 2.625 228 G HA2 -0.166 3.795 3.960 0.001 0.000 0.214 228 G HA3 -0.166 3.795 3.960 0.001 0.000 0.214 228 G C 0.758 175.457 174.900 -0.335 0.000 1.132 228 G CA 0.065 45.029 45.100 -0.227 0.000 0.782 228 G HN 0.286 nan 8.290 nan 0.000 0.538 229 F N 0.059 119.934 119.950 -0.124 0.000 2.776 229 F HA 0.400 4.927 4.527 0.001 0.000 0.300 229 F C 1.469 177.206 175.800 -0.105 0.000 1.116 229 F CA -0.092 57.846 58.000 -0.104 0.000 1.375 229 F CB 0.124 39.073 39.000 -0.085 0.000 1.109 229 F HN -0.040 nan 8.300 nan 0.000 0.585 230 M N 1.752 121.272 119.600 -0.133 0.000 2.247 230 M HA 0.248 4.729 4.480 0.001 0.000 0.326 230 M C -2.335 173.932 176.300 -0.056 0.000 1.134 230 M CA -2.370 52.714 55.300 -0.360 0.000 1.136 230 M CB -0.024 31.869 32.600 -1.179 0.000 1.454 230 M HN -0.278 nan 8.290 nan 0.000 0.467 231 P HA 0.037 nan 4.420 nan 0.000 0.271 231 P C -0.221 177.208 177.300 0.215 0.000 1.220 231 P CA -0.096 63.020 63.100 0.026 0.000 0.768 231 P CB 0.351 31.842 31.700 -0.349 0.000 0.848 232 S N 2.152 118.039 115.700 0.312 0.000 2.546 232 S HA 0.029 4.499 4.470 0.001 0.000 0.290 232 S C 1.497 176.189 174.600 0.153 0.000 1.290 232 S CA 0.257 58.565 58.200 0.180 0.000 1.069 232 S CB -0.366 62.860 63.200 0.042 0.000 0.846 232 S HN 0.582 nan 8.310 nan 0.000 0.495 233 T N 2.005 116.649 114.554 0.150 0.000 3.113 233 T HA 0.018 4.369 4.350 0.001 0.000 0.256 233 T C 1.586 176.278 174.700 -0.014 0.000 1.131 233 T CA 0.867 63.007 62.100 0.067 0.000 1.074 233 T CB -0.302 68.645 68.868 0.132 0.000 0.944 233 T HN 0.590 nan 8.240 nan 0.000 0.516 234 T N 2.001 116.534 114.554 -0.034 0.000 2.770 234 T HA 0.251 4.602 4.350 0.001 0.000 0.258 234 T C 2.494 177.089 174.700 -0.174 0.000 1.039 234 T CA 0.944 62.998 62.100 -0.078 0.000 1.143 234 T CB -0.622 68.211 68.868 -0.058 0.000 0.866 234 T HN 0.537 nan 8.240 nan 0.000 0.428 235 A N 0.707 123.339 122.820 -0.313 0.000 1.930 235 A HA 0.049 4.370 4.320 0.001 0.000 0.217 235 A C 0.296 177.443 177.584 -0.728 0.000 1.175 235 A CA 0.933 52.600 52.037 -0.617 0.000 0.627 235 A CB -0.445 17.903 19.000 -1.087 0.000 0.815 235 A HN 0.618 nan 8.150 nan 0.000 0.443 236 Y N -0.018 120.224 120.300 -0.098 0.000 2.748 236 Y HA 0.369 4.919 4.550 0.001 0.000 0.359 236 Y C -2.702 173.029 175.900 -0.283 0.000 1.030 236 Y CA -3.688 54.299 58.100 -0.187 0.000 1.169 236 Y CB 0.352 38.678 38.460 -0.222 0.000 1.127 236 Y HN 0.129 nan 8.280 nan 0.000 0.644 237 P HA 0.133 nan 4.420 nan 0.000 0.274 237 P C -0.573 176.519 177.300 -0.347 0.000 1.256 237 P CA -0.259 62.719 63.100 -0.202 0.000 0.795 237 P CB 1.132 32.747 31.700 -0.142 0.000 1.038 238 F N -0.018 119.881 119.950 -0.085 0.000 2.410 238 F HA 0.296 4.824 4.527 0.001 0.000 0.348 238 F C 0.939 176.659 175.800 -0.134 0.000 1.106 238 F CA 0.116 58.058 58.000 -0.097 0.000 1.163 238 F CB 0.818 39.768 39.000 -0.082 0.000 1.129 238 F HN 0.085 nan 8.300 nan 0.000 0.516 239 V N 1.663 121.598 119.914 0.035 0.000 3.141 239 V HA 0.605 4.726 4.120 0.001 0.000 0.312 239 V C -0.356 175.751 176.094 0.022 0.000 1.157 239 V CA -1.477 60.782 62.300 -0.069 0.000 1.041 239 V CB 1.590 33.223 31.823 -0.317 0.000 1.071 239 V HN 0.583 nan 8.190 nan 0.000 0.441 240 L N 2.164 123.401 121.223 0.025 0.000 2.483 240 L HA 0.294 4.634 4.340 0.001 0.000 0.275 240 L C -1.601 175.308 176.870 0.064 0.000 1.220 240 L CA -1.044 53.823 54.840 0.044 0.000 0.833 240 L CB 0.554 42.643 42.059 0.050 0.000 1.102 240 L HN 0.611 nan 8.230 nan 0.000 0.490 241 P HA 0.091 nan 4.420 nan 0.000 0.226 241 P C -1.088 176.248 177.300 0.060 0.000 1.783 241 P CA -0.001 63.133 63.100 0.057 0.000 0.980 241 P CB -0.328 31.394 31.700 0.038 0.000 1.967 242 N N 0.502 119.249 118.700 0.078 0.000 2.430 242 N HA 0.456 5.196 4.740 0.001 0.000 0.292 242 N C -0.096 175.461 175.510 0.079 0.000 1.051 242 N CA -0.724 52.368 53.050 0.071 0.000 0.917 242 N CB 1.260 39.794 38.487 0.077 0.000 1.164 242 N HN 0.133 nan 8.380 nan 0.000 0.484 243 A N 1.073 123.930 122.820 0.061 0.000 2.425 243 A HA 0.480 4.800 4.320 0.001 0.000 0.249 243 A C 1.303 178.925 177.584 0.063 0.000 1.084 243 A CA 0.376 52.450 52.037 0.063 0.000 0.781 243 A CB -0.397 18.629 19.000 0.043 0.000 1.019 243 A HN 0.935 nan 8.150 nan 0.000 0.490 244 G N 1.738 110.588 108.800 0.082 0.000 2.203 244 G HA2 -0.179 3.781 3.960 0.001 0.000 0.263 244 G HA3 -0.179 3.781 3.960 0.001 0.000 0.263 244 G C 0.454 175.399 174.900 0.075 0.000 1.012 244 G CA 1.209 46.356 45.100 0.079 0.000 0.749 244 G HN 2.024 nan 8.290 nan 0.000 0.512 245 T N -3.322 111.285 114.554 0.089 0.000 2.944 245 T HA 0.575 4.926 4.350 0.001 0.000 0.284 245 T C 0.433 175.190 174.700 0.095 0.000 1.010 245 T CA 0.042 62.151 62.100 0.014 0.000 1.025 245 T CB 1.133 70.028 68.868 0.044 0.000 1.079 245 T HN 0.895 nan 8.240 nan 0.000 0.516 246 H N 0.833 119.947 119.070 0.074 0.000 2.680 246 H HA -0.115 4.441 4.556 0.001 0.000 0.328 246 H C 0.124 175.506 175.328 0.090 0.000 1.139 246 H CA 0.282 56.362 56.048 0.053 0.000 1.124 246 H CB -1.657 28.107 29.762 0.003 0.000 1.584 246 H HN 0.596 nan 8.280 nan 0.000 0.410 247 N N 1.419 120.242 118.700 0.204 0.000 2.461 247 N HA -0.068 4.673 4.740 0.001 0.000 0.188 247 N C 1.825 177.508 175.510 0.287 0.000 1.134 247 N CA 0.557 53.826 53.050 0.366 0.000 0.878 247 N CB 0.222 38.903 38.487 0.323 0.000 0.972 247 N HN 0.707 nan 8.380 nan 0.000 0.456 248 E N -0.228 120.078 120.200 0.177 0.000 2.482 248 E HA -0.065 4.285 4.350 0.001 0.000 0.196 248 E C 0.119 176.791 176.600 0.120 0.000 1.047 248 E CA 0.595 57.086 56.400 0.151 0.000 0.869 248 E CB -0.367 29.411 29.700 0.130 0.000 0.836 248 E HN 0.170 nan 8.360 nan 0.000 0.520 249 N N -0.330 118.348 118.700 -0.037 0.000 2.322 249 N HA 0.084 4.824 4.740 0.001 0.000 0.194 249 N C -1.040 174.162 175.510 -0.514 0.000 1.126 249 N CA 0.112 53.020 53.050 -0.237 0.000 0.845 249 N CB 0.103 38.347 38.487 -0.405 0.000 0.976 249 N HN 0.130 nan 8.380 nan 0.000 0.475 250 Y N -0.124 120.054 120.300 -0.203 0.000 2.468 250 Y HA 0.525 5.076 4.550 0.001 0.000 0.342 250 Y C -0.016 175.551 175.900 -0.555 0.000 1.021 250 Y CA -0.980 56.825 58.100 -0.492 0.000 1.079 250 Y CB 1.463 39.487 38.460 -0.726 0.000 1.226 250 Y HN -0.200 nan 8.280 nan 0.000 0.460 251 I N 3.524 123.829 120.570 -0.442 0.000 2.404 251 I HA 0.360 4.530 4.170 0.001 0.000 0.293 251 I C -1.222 174.613 176.117 -0.469 0.000 0.992 251 I CA -0.522 60.600 61.300 -0.297 0.000 1.149 251 I CB 0.943 38.894 38.000 -0.082 0.000 1.315 251 I HN 0.361 nan 8.210 nan 0.000 0.446 252 F N 3.567 123.565 119.950 0.080 0.000 2.508 252 F HA 0.848 5.376 4.527 0.001 0.000 0.325 252 F C 0.711 176.578 175.800 0.111 0.000 1.090 252 F CA -0.501 57.513 58.000 0.022 0.000 0.945 252 F CB 2.047 41.041 39.000 -0.011 0.000 1.156 252 F HN 0.480 nan 8.300 nan 0.000 0.463 253 G N 0.999 109.940 108.800 0.235 0.000 2.570 253 G HA2 0.537 4.498 3.960 0.001 0.000 0.310 253 G HA3 0.537 4.498 3.960 0.001 0.000 0.310 253 G C -2.259 172.687 174.900 0.077 0.000 1.266 253 G CA -0.704 44.580 45.100 0.307 0.000 0.825 253 G HN 0.577 nan 8.290 nan 0.000 0.483 254 Q N -1.426 118.475 119.800 0.168 0.000 2.379 254 Q HA 0.614 4.955 4.340 0.001 0.000 0.278 254 Q C -0.487 175.527 176.000 0.023 0.000 1.068 254 Q CA -0.821 54.958 55.803 -0.040 0.000 0.816 254 Q CB 2.273 30.960 28.738 -0.085 0.000 1.387 254 Q HN 1.182 nan 8.270 nan 0.000 0.413 255 C N -0.147 119.068 119.300 -0.143 0.000 3.295 255 C HA 0.815 5.275 4.460 0.001 0.000 0.370 255 C C -1.442 173.339 174.990 -0.350 0.000 1.974 255 C CA -0.688 58.310 59.018 -0.033 0.000 1.282 255 C CB 0.545 28.467 27.740 0.302 0.000 2.380 255 C HN 0.871 nan 8.230 nan 0.000 0.443 256 Y N -1.242 119.189 120.300 0.219 0.000 2.581 256 Y HA 0.633 5.183 4.550 0.000 0.000 0.345 256 Y C -0.891 175.164 175.900 0.257 0.000 1.036 256 Y CA -0.654 57.568 58.100 0.203 0.000 1.042 256 Y CB 1.599 40.141 38.460 0.136 0.000 1.289 256 Y HN 0.836 nan 8.280 nan 0.000 0.471 257 Y N 1.850 122.329 120.300 0.297 0.000 2.331 257 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 257 Y C -1.082 174.974 175.900 0.260 0.000 0.960 257 Y CA -1.593 56.652 58.100 0.242 0.000 1.130 257 Y CB 1.264 39.833 38.460 0.182 0.000 1.164 257 Y HN 0.515 nan 8.280 nan 0.000 0.458 258 K N 5.196 125.350 120.400 -0.411 0.000 2.264 258 K HA 0.725 5.045 4.320 0.001 0.000 0.277 258 K C -0.619 175.590 176.600 -0.651 0.000 1.067 258 K CA -0.177 55.911 56.287 -0.331 0.000 0.900 258 K CB 0.574 32.969 32.500 -0.175 0.000 1.124 258 K HN 0.748 nan 8.250 nan 0.000 0.469 259 A N 2.618 125.251 122.820 -0.311 0.000 2.327 259 A HA 0.193 4.513 4.320 0.001 0.000 0.255 259 A C 1.181 178.733 177.584 -0.052 0.000 1.099 259 A CA 0.340 52.299 52.037 -0.129 0.000 0.801 259 A CB 0.102 19.253 19.000 0.251 0.000 1.062 259 A HN 0.963 nan 8.150 nan 0.000 0.496 260 S N -0.230 115.490 115.700 0.032 0.000 2.419 260 S HA -0.168 4.303 4.470 0.001 0.000 0.233 260 S C 0.900 175.516 174.600 0.027 0.000 1.016 260 S CA 1.504 59.720 58.200 0.028 0.000 0.974 260 S CB -0.452 62.782 63.200 0.055 0.000 0.786 260 S HN 0.826 nan 8.310 nan 0.000 0.492 261 D N 0.056 120.485 120.400 0.048 0.000 2.340 261 D HA 0.278 4.919 4.640 0.001 0.000 0.220 261 D C 1.434 177.746 176.300 0.020 0.000 1.039 261 D CA 0.651 54.673 54.000 0.038 0.000 0.866 261 D CB -0.470 40.362 40.800 0.054 0.000 0.913 261 D HN 0.609 nan 8.370 nan 0.000 0.523 262 G N -0.487 108.318 108.800 0.008 0.000 2.213 262 G HA2 -0.135 3.826 3.960 0.001 0.000 0.226 262 G HA3 -0.135 3.826 3.960 0.001 0.000 0.226 262 G C 0.506 175.391 174.900 -0.025 0.000 0.992 262 G CA 0.042 45.132 45.100 -0.017 0.000 0.632 262 G HN 0.795 nan 8.290 nan 0.000 0.511 263 A N 0.141 122.964 122.820 0.006 0.000 2.440 263 A HA 0.682 5.002 4.320 0.001 0.000 0.251 263 A C 0.072 177.608 177.584 -0.080 0.000 1.089 263 A CA 0.303 52.297 52.037 -0.071 0.000 0.779 263 A CB 0.811 19.770 19.000 -0.069 0.000 1.022 263 A HN 1.365 nan 8.150 nan 0.000 0.492 264 L N 2.800 123.914 121.223 -0.183 0.000 2.272 264 L HA 0.661 5.001 4.340 0.001 0.000 0.289 264 L C -1.286 175.505 176.870 -0.132 0.000 1.032 264 L CA 0.027 54.830 54.840 -0.062 0.000 0.810 264 L CB 0.386 42.405 42.059 -0.066 0.000 1.205 264 L HN 0.546 nan 8.230 nan 0.000 0.422 265 F N 6.246 126.280 119.950 0.140 0.000 2.458 265 F HA 0.582 5.109 4.527 -0.000 0.000 0.336 265 F C -1.913 173.978 175.800 0.151 0.000 1.114 265 F CA -2.168 55.901 58.000 0.115 0.000 0.987 265 F CB 1.177 40.195 39.000 0.030 0.000 1.130 265 F HN 0.415 nan 8.300 nan 0.000 0.458 266 P HA 0.246 nan 4.420 nan 0.000 0.275 266 P C -0.994 176.290 177.300 -0.027 0.000 1.227 266 P CA -0.123 62.948 63.100 -0.048 0.000 0.781 266 P CB 0.937 32.609 31.700 -0.046 0.000 0.906 267 L N 1.985 123.150 121.223 -0.097 0.000 2.319 267 L HA 0.383 4.723 4.340 0.001 0.000 0.281 267 L C 0.826 177.670 176.870 -0.045 0.000 1.005 267 L CA -0.752 54.097 54.840 0.016 0.000 0.828 267 L CB 1.575 43.741 42.059 0.179 0.000 1.227 267 L HN 0.391 nan 8.230 nan 0.000 0.415 268 E N 3.136 123.314 120.200 -0.036 0.000 2.290 268 E HA 0.326 4.676 4.350 0.001 0.000 0.277 268 E C -1.283 175.236 176.600 -0.136 0.000 1.035 268 E CA -0.492 55.863 56.400 -0.076 0.000 0.873 268 E CB 1.308 30.977 29.700 -0.052 0.000 1.029 268 E HN 0.319 nan 8.360 nan 0.000 0.419 269 V N 4.284 124.035 119.914 -0.271 0.000 2.459 269 V HA 0.319 4.439 4.120 0.001 0.000 0.295 269 V C -0.142 175.741 176.094 -0.352 0.000 1.029 269 V CA -0.649 61.326 62.300 -0.541 0.000 0.874 269 V CB 1.941 33.073 31.823 -1.151 0.000 0.985 269 V HN 0.740 nan 8.190 nan 0.000 0.438 270 T N 4.055 118.395 114.554 -0.356 0.000 2.812 270 T HA 0.584 4.934 4.350 0.001 0.000 0.282 270 T C -0.533 173.918 174.700 -0.415 0.000 0.990 270 T CA -0.379 61.551 62.100 -0.283 0.000 0.960 270 T CB 1.642 70.427 68.868 -0.138 0.000 0.948 270 T HN 0.349 nan 8.240 nan 0.000 0.438 271 V N 4.542 124.180 119.914 -0.459 0.000 2.417 271 V HA 0.506 4.626 4.120 0.001 0.000 0.291 271 V C -0.094 175.742 176.094 -0.430 0.000 1.024 271 V CA -0.833 61.112 62.300 -0.592 0.000 0.861 271 V CB 1.666 33.078 31.823 -0.685 0.000 0.985 271 V HN 0.861 nan 8.190 nan 0.000 0.436 272 M N 6.108 125.463 119.600 -0.409 0.000 2.180 272 M HA 0.593 5.073 4.480 0.001 0.000 0.350 272 M C -1.605 174.412 176.300 -0.472 0.000 1.125 272 M CA -0.507 54.560 55.300 -0.387 0.000 1.031 272 M CB 1.104 33.582 32.600 -0.203 0.000 1.623 272 M HN 0.530 nan 8.290 nan 0.000 0.451 273 L N 5.894 126.790 121.223 -0.545 0.000 2.313 273 L HA 0.472 4.813 4.340 0.001 0.000 0.283 273 L C 0.376 176.991 176.870 -0.426 0.000 1.013 273 L CA -0.854 53.670 54.840 -0.527 0.000 0.816 273 L CB 1.289 42.843 42.059 -0.842 0.000 1.236 273 L HN 0.922 nan 8.230 nan 0.000 0.419 274 N N 2.608 121.098 118.700 -0.351 0.000 1.188 274 N HA -0.397 4.343 4.740 0.001 0.000 0.128 274 N C 1.059 176.254 175.510 -0.525 0.000 0.759 274 N CA 1.694 54.326 53.050 -0.698 0.000 0.905 274 N CB -0.540 37.265 38.487 -1.136 0.000 1.156 274 N HN 0.860 nan 8.380 nan 0.000 0.553 275 K N -0.026 119.981 120.400 -0.654 0.000 9.671 275 K HA -0.304 4.016 4.320 0.001 0.000 0.509 275 K C 0.018 176.682 176.600 0.108 0.000 0.371 275 K CA 1.936 58.084 56.287 -0.231 0.000 1.956 275 K CB -0.736 31.618 32.500 -0.243 0.000 0.711 275 K HN 0.683 nan 8.250 nan 0.000 1.081 276 R N 1.674 122.294 120.500 0.202 0.000 2.393 276 R HA 0.410 4.750 4.340 0.001 0.000 0.315 276 R C -0.813 175.651 176.300 0.273 0.000 0.952 276 R CA -0.523 55.712 56.100 0.226 0.000 0.842 276 R CB 0.839 31.214 30.300 0.126 0.000 1.163 276 R HN 0.215 nan 8.270 nan 0.000 0.450 277 L N 6.774 128.057 121.223 0.100 0.000 2.380 277 L HA 0.288 4.628 4.340 0.001 0.000 0.273 277 L C -1.131 175.651 176.870 -0.147 0.000 1.138 277 L CA -1.476 53.269 54.840 -0.159 0.000 0.832 277 L CB 1.383 43.216 42.059 -0.378 0.000 1.124 277 L HN 0.605 nan 8.230 nan 0.000 0.454 278 P HA 0.063 nan 4.420 nan 0.000 0.245 278 P C -0.920 176.224 177.300 -0.260 0.000 1.203 278 P CA 0.482 63.392 63.100 -0.317 0.000 0.792 278 P CB 0.245 31.474 31.700 -0.786 0.000 0.997 279 D N -2.634 117.616 120.400 -0.250 0.000 2.827 279 D HA 0.002 4.642 4.640 0.001 0.000 0.336 279 D C 0.046 176.236 176.300 -0.183 0.000 1.374 279 D CA -0.368 53.520 54.000 -0.187 0.000 0.794 279 D CB -0.509 40.186 40.800 -0.174 0.000 1.364 279 D HN -0.224 nan 8.370 nan 0.000 0.464 280 S N -1.461 114.157 115.700 -0.138 0.000 2.631 280 S HA 0.168 4.638 4.470 0.001 0.000 0.217 280 S C 0.748 175.277 174.600 -0.119 0.000 0.958 280 S CA -0.220 57.901 58.200 -0.131 0.000 0.920 280 S CB -0.371 62.772 63.200 -0.095 0.000 0.776 280 S HN 0.469 nan 8.310 nan 0.000 0.517 281 R N 0.366 120.796 120.500 -0.116 0.000 2.437 281 R HA 0.237 4.578 4.340 0.001 0.000 0.257 281 R C -0.348 175.907 176.300 -0.074 0.000 0.927 281 R CA 0.069 56.121 56.100 -0.080 0.000 1.078 281 R CB 0.675 30.941 30.300 -0.057 0.000 1.161 281 R HN 0.264 nan 8.270 nan 0.000 0.529 282 T N -0.580 113.895 114.554 -0.132 0.000 2.867 282 T HA 0.238 4.588 4.350 0.001 0.000 0.282 282 T C 0.751 175.347 174.700 -0.173 0.000 1.000 282 T CA -0.380 61.663 62.100 -0.095 0.000 1.042 282 T CB 2.115 70.896 68.868 -0.144 0.000 0.973 282 T HN -0.124 nan 8.240 nan 0.000 0.465 283 S N 0.817 116.461 115.700 -0.094 0.000 2.564 283 S HA 0.270 4.740 4.470 0.001 0.000 0.231 283 S C -0.595 173.750 174.600 -0.425 0.000 1.067 283 S CA 0.178 58.181 58.200 -0.329 0.000 0.908 283 S CB 0.209 63.209 63.200 -0.333 0.000 0.809 283 S HN 0.666 nan 8.310 nan 0.000 0.491 284 Y N 0.100 120.623 120.300 0.371 0.000 2.524 284 Y HA 0.656 5.207 4.550 0.000 0.000 0.347 284 Y C -0.599 175.634 175.900 0.555 0.000 1.005 284 Y CA -1.062 57.319 58.100 0.469 0.000 1.025 284 Y CB 1.468 40.090 38.460 0.269 0.000 1.275 284 Y HN -0.249 nan 8.280 nan 0.000 0.460 285 V N 3.937 124.203 119.914 0.587 0.000 2.709 285 V HA 0.550 4.670 4.120 0.001 0.000 0.308 285 V C -0.782 175.423 176.094 0.185 0.000 1.062 285 V CA -0.900 61.665 62.300 0.442 0.000 0.901 285 V CB 2.088 34.164 31.823 0.422 0.000 1.003 285 V HN 0.820 nan 8.190 nan 0.000 0.425 286 M N 5.025 124.697 119.600 0.120 0.000 2.149 286 M HA 0.586 5.066 4.480 0.001 0.000 0.273 286 M C -0.791 175.330 176.300 -0.298 0.000 0.972 286 M CA -0.134 55.085 55.300 -0.136 0.000 0.984 286 M CB 1.842 34.461 32.600 0.030 0.000 1.699 286 M HN 0.868 nan 8.290 nan 0.000 0.462 287 T N 1.131 115.404 114.554 -0.469 0.000 2.887 287 T HA 0.758 5.108 4.350 0.001 0.000 0.288 287 T C -1.028 173.242 174.700 -0.716 0.000 1.021 287 T CA -0.493 61.360 62.100 -0.411 0.000 1.000 287 T CB 1.281 70.042 68.868 -0.177 0.000 1.034 287 T HN 0.434 nan 8.240 nan 0.000 0.467 288 F N 1.713 121.527 119.950 -0.227 0.000 2.520 288 F HA 0.726 5.253 4.527 0.000 0.000 0.322 288 F C -0.510 175.062 175.800 -0.380 0.000 1.103 288 F CA -1.262 56.458 58.000 -0.466 0.000 0.926 288 F CB 2.077 40.659 39.000 -0.696 0.000 1.154 288 F HN 0.574 nan 8.300 nan 0.000 0.453 289 L N 4.036 125.063 121.223 -0.328 0.000 2.381 289 L HA 0.562 4.902 4.340 0.001 0.000 0.274 289 L C -1.891 174.833 176.870 -0.242 0.000 0.988 289 L CA -0.784 53.974 54.840 -0.136 0.000 0.824 289 L CB 1.305 43.322 42.059 -0.070 0.000 1.263 289 L HN 0.553 nan 8.230 nan 0.000 0.410 290 W N 4.416 125.709 121.300 -0.011 0.000 2.475 290 W HA 0.599 5.259 4.660 0.000 0.000 0.317 290 W C -0.603 175.915 176.519 -0.001 0.000 1.046 290 W CA -0.759 56.569 57.345 -0.028 0.000 1.215 290 W CB 2.296 31.751 29.460 -0.007 0.000 1.335 290 W HN 0.468 nan 8.180 nan 0.000 0.471 291 S N 3.227 119.028 115.700 0.167 0.000 2.500 291 S HA 0.574 5.045 4.470 0.001 0.000 0.301 291 S C -1.060 173.579 174.600 0.066 0.000 1.092 291 S CA -0.666 57.594 58.200 0.099 0.000 1.030 291 S CB 2.224 65.442 63.200 0.030 0.000 1.031 291 S HN 0.391 nan 8.310 nan 0.000 0.483 292 L N 3.141 124.385 121.223 0.034 0.000 2.341 292 L HA 0.646 4.987 4.340 0.001 0.000 0.278 292 L C -0.608 176.235 176.870 -0.045 0.000 1.005 292 L CA -0.071 54.734 54.840 -0.057 0.000 0.818 292 L CB 1.282 43.197 42.059 -0.240 0.000 1.259 292 L HN 0.638 nan 8.230 nan 0.000 0.418 293 N N 4.348 123.029 118.700 -0.031 0.000 2.726 293 N HA 0.445 5.185 4.740 0.001 0.000 0.253 293 N C -1.216 174.296 175.510 0.004 0.000 1.530 293 N CA -0.101 52.938 53.050 -0.018 0.000 0.772 293 N CB 1.371 39.851 38.487 -0.012 0.000 1.220 293 N HN 0.789 nan 8.380 nan 0.000 0.508 294 A N -0.168 122.650 122.820 -0.002 0.000 2.264 294 A HA 0.662 4.982 4.320 0.001 0.000 0.304 294 A C 1.309 178.925 177.584 0.053 0.000 1.100 294 A CA -0.030 52.048 52.037 0.068 0.000 0.839 294 A CB 0.527 19.562 19.000 0.058 0.000 1.121 294 A HN 0.425 nan 8.150 nan 0.000 0.496 295 G N -0.792 108.060 108.800 0.086 0.000 2.430 295 G HA2 0.301 4.261 3.960 0.001 0.000 0.216 295 G HA3 0.301 4.261 3.960 0.001 0.000 0.216 295 G C 0.202 175.134 174.900 0.053 0.000 1.146 295 G CA 1.109 46.242 45.100 0.055 0.000 0.793 295 G HN 0.670 nan 8.290 nan 0.000 0.537 296 L N -0.014 121.262 121.223 0.088 0.000 2.401 296 L HA 0.798 5.139 4.340 0.001 0.000 0.266 296 L C 0.059 176.940 176.870 0.018 0.000 0.991 296 L CA -1.162 53.717 54.840 0.064 0.000 0.818 296 L CB 1.748 43.863 42.059 0.094 0.000 1.321 296 L HN 0.123 nan 8.230 nan 0.000 0.413 297 A N 5.380 128.176 122.820 -0.041 0.000 2.531 297 A HA 0.381 4.702 4.320 0.001 0.000 0.236 297 A C -1.816 175.652 177.584 -0.193 0.000 1.062 297 A CA -0.384 51.569 52.037 -0.141 0.000 0.760 297 A CB -0.476 18.474 19.000 -0.084 0.000 0.995 297 A HN 0.800 nan 8.150 nan 0.000 0.501 298 P HA -0.059 nan 4.420 nan 0.000 0.217 298 P C 0.157 177.433 177.300 -0.039 0.000 1.150 298 P CA 1.275 64.085 63.100 -0.485 0.000 0.832 298 P CB 0.274 31.526 31.700 -0.747 0.000 0.787 299 E N -2.216 117.970 120.200 -0.023 0.000 2.359 299 E HA 0.319 4.670 4.350 0.001 0.000 0.266 299 E C 0.281 176.893 176.600 0.021 0.000 0.920 299 E CA -0.078 56.351 56.400 0.049 0.000 0.788 299 E CB 1.385 31.137 29.700 0.087 0.000 1.279 299 E HN -0.050 nan 8.360 nan 0.000 0.438 300 T N -3.476 111.095 114.554 0.029 0.000 3.043 300 T HA 0.169 4.519 4.350 0.001 0.000 0.272 300 T C 0.554 175.261 174.700 0.013 0.000 0.990 300 T CA -0.099 62.010 62.100 0.016 0.000 0.897 300 T CB 0.030 68.909 68.868 0.018 0.000 1.111 300 T HN 0.484 nan 8.240 nan 0.000 0.529 301 T N -1.422 113.143 114.554 0.019 0.000 2.838 301 T HA 0.557 4.908 4.350 0.001 0.000 0.292 301 T C -0.911 173.796 174.700 0.011 0.000 1.113 301 T CA -0.916 61.192 62.100 0.014 0.000 1.008 301 T CB 2.053 70.933 68.868 0.019 0.000 1.259 301 T HN 0.204 nan 8.240 nan 0.000 0.520 302 Q N 0.242 120.043 119.800 0.002 0.000 2.352 302 Q HA 0.544 4.884 4.340 0.001 0.000 0.260 302 Q C -0.800 175.207 176.000 0.013 0.000 0.976 302 Q CA -0.382 55.416 55.803 -0.008 0.000 0.881 302 Q CB 0.365 29.094 28.738 -0.015 0.000 1.235 302 Q HN 1.041 nan 8.270 nan 0.000 0.419 303 A N 2.752 125.582 122.820 0.018 0.000 2.604 303 A HA 0.421 4.741 4.320 0.001 0.000 0.295 303 A C -0.871 176.739 177.584 0.044 0.000 1.067 303 A CA -0.760 51.311 52.037 0.056 0.000 0.683 303 A CB 1.780 20.854 19.000 0.123 0.000 1.281 303 A HN 0.671 nan 8.150 nan 0.000 0.407 304 T N 2.181 116.764 114.554 0.048 0.000 2.784 304 T HA 0.267 4.617 4.350 0.001 0.000 0.291 304 T C 0.385 175.126 174.700 0.069 0.000 0.942 304 T CA 0.515 62.629 62.100 0.023 0.000 1.161 304 T CB -0.505 68.373 68.868 0.017 0.000 0.885 304 T HN 0.548 nan 8.240 nan 0.000 0.534 305 L N 5.802 126.998 121.223 -0.044 0.000 2.410 305 L HA 0.464 4.804 4.340 0.001 0.000 0.273 305 L C -0.640 176.225 176.870 -0.009 0.000 1.152 305 L CA 0.066 54.858 54.840 -0.080 0.000 0.855 305 L CB 0.152 41.964 42.059 -0.412 0.000 1.129 305 L HN 0.619 nan 8.230 nan 0.000 0.463 306 I N 4.115 124.786 120.570 0.169 0.000 2.512 306 I HA 0.229 4.399 4.170 0.001 0.000 0.287 306 I C -0.245 175.955 176.117 0.137 0.000 1.069 306 I CA -0.547 60.801 61.300 0.080 0.000 1.056 306 I CB 2.249 40.299 38.000 0.082 0.000 1.229 306 I HN 0.582 nan 8.210 nan 0.000 0.429 307 T N 1.837 116.369 114.554 -0.038 0.000 2.845 307 T HA 0.439 4.789 4.350 0.001 0.000 0.288 307 T C 0.335 175.090 174.700 0.092 0.000 0.980 307 T CA -0.718 61.381 62.100 -0.001 0.000 1.071 307 T CB 1.387 70.050 68.868 -0.342 0.000 0.941 307 T HN 0.590 nan 8.240 nan 0.000 0.487 308 S N 3.115 118.930 115.700 0.192 0.000 2.579 308 S HA 0.344 4.815 4.470 0.001 0.000 0.275 308 S C -2.615 172.087 174.600 0.170 0.000 1.345 308 S CA -1.132 57.179 58.200 0.184 0.000 1.031 308 S CB -0.406 62.946 63.200 0.253 0.000 0.892 308 S HN 0.590 nan 8.310 nan 0.000 0.529 309 P HA 0.192 nan 4.420 nan 0.000 0.264 309 P C -1.068 176.285 177.300 0.088 0.000 1.193 309 P CA 0.081 63.104 63.100 -0.128 0.000 0.763 309 P CB 0.043 31.530 31.700 -0.354 0.000 0.810 310 F N 3.850 123.771 119.950 -0.048 0.000 2.467 310 F HA 0.475 5.002 4.527 0.001 0.000 0.336 310 F C -0.128 175.784 175.800 0.187 0.000 1.123 310 F CA -0.237 57.831 58.000 0.114 0.000 0.964 310 F CB 0.972 40.077 39.000 0.174 0.000 1.136 310 F HN 0.212 nan 8.300 nan 0.000 0.447 311 T N 3.666 117.942 114.554 -0.463 0.000 2.925 311 T HA 0.827 5.177 4.350 0.001 0.000 0.285 311 T C -0.900 173.529 174.700 -0.451 0.000 1.021 311 T CA -0.527 61.408 62.100 -0.275 0.000 1.042 311 T CB 1.865 70.666 68.868 -0.112 0.000 1.037 311 T HN 0.598 nan 8.240 nan 0.000 0.481 312 F N -1.761 117.995 119.950 -0.322 0.000 2.713 312 F HA 0.832 5.360 4.527 0.001 0.000 0.311 312 F C -1.131 174.656 175.800 -0.022 0.000 1.141 312 F CA -1.274 56.616 58.000 -0.185 0.000 0.939 312 F CB 1.061 40.034 39.000 -0.044 0.000 1.325 312 F HN 0.646 nan 8.300 nan 0.000 0.453 313 S N 0.453 116.205 115.700 0.086 0.000 2.569 313 S HA 0.812 5.283 4.470 0.001 0.000 0.280 313 S C -1.851 172.850 174.600 0.168 0.000 1.111 313 S CA -0.773 57.397 58.200 -0.051 0.000 0.887 313 S CB 2.032 65.194 63.200 -0.064 0.000 1.095 313 S HN 0.934 nan 8.310 nan 0.000 0.476 314 Y N -1.184 119.161 120.300 0.075 0.000 2.597 314 Y HA 0.729 5.280 4.550 0.000 0.000 0.340 314 Y C -1.203 174.805 175.900 0.179 0.000 1.097 314 Y CA -1.495 56.700 58.100 0.158 0.000 1.037 314 Y CB 0.276 38.771 38.460 0.059 0.000 1.305 314 Y HN 0.505 nan 8.280 nan 0.000 0.463 315 I N 4.290 125.176 120.570 0.526 0.000 2.533 315 I HA 0.255 4.425 4.170 0.001 0.000 0.284 315 I C 0.396 176.730 176.117 0.362 0.000 1.109 315 I CA -0.172 61.295 61.300 0.279 0.000 1.412 315 I CB 0.516 38.580 38.000 0.107 0.000 1.396 315 I HN 0.724 nan 8.210 nan 0.000 0.543 316 R N 4.520 125.102 120.500 0.137 0.000 2.536 316 R HA 0.497 4.838 4.340 0.001 0.000 0.279 316 R C -0.397 175.931 176.300 0.047 0.000 1.001 316 R CA -0.850 55.318 56.100 0.114 0.000 1.027 316 R CB 1.206 31.476 30.300 -0.051 0.000 1.096 316 R HN 0.348 nan 8.270 nan 0.000 0.502 317 E N 1.185 121.402 120.200 0.028 0.000 2.408 317 E HA 0.050 4.400 4.350 0.001 0.000 0.259 317 E C -0.789 175.787 176.600 -0.041 0.000 1.110 317 E CA -0.061 56.339 56.400 0.001 0.000 0.929 317 E CB 0.560 30.236 29.700 -0.040 0.000 0.971 317 E HN 0.460 nan 8.360 nan 0.000 0.438 318 D N 2.133 122.522 120.400 -0.017 0.000 2.400 318 D HA 0.028 4.668 4.640 0.001 0.000 0.238 318 D C -0.222 176.052 176.300 -0.045 0.000 1.157 318 D CA 0.184 54.164 54.000 -0.033 0.000 0.889 318 D CB 0.363 41.159 40.800 -0.007 0.000 1.199 318 D HN 0.326 nan 8.370 nan 0.000 0.436 319 D N 0.000 120.364 120.400 -0.061 0.000 6.856 319 D HA 0.000 4.640 4.640 0.001 0.000 0.175 319 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 319 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683