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 2h8l_1_B DATA FIRST_RESID 135 DATA SEQUENCE ASVPLRTEEE FKKFISDKDA SIVGFFDDSF SEAHSEFLKA ASNLRDNYRF DATA SEQUENCE AHTNVESLVN EYDDNGEGII LFRPSHLTNK FEDKTVAYTE QKXTSGKIKK DATA SEQUENCE FIQENIFGIC PHXTEDNKDL IQGKDLLIAY YDVDYEKNAK GSNYWRNRVX DATA SEQUENCE XVAKKFLDAG HKLNFAVASR KTFSHELSDF GLESTAGEIP VVAIRTAKGE DATA SEQUENCE KFVXQEEFSR DGKALERFLQ DYFDGNLKRY 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 135 A HA 0.000 nan 4.320 nan 0.000 0.244 135 A C 0.000 177.613 177.584 0.049 0.000 1.274 135 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 135 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 136 S N 0.373 116.127 115.700 0.090 0.000 2.473 136 S HA 0.615 5.085 4.470 0.000 0.000 0.307 136 S C -0.696 174.040 174.600 0.225 0.000 1.094 136 S CA -0.304 58.039 58.200 0.238 0.000 1.070 136 S CB 1.496 64.903 63.200 0.345 0.000 1.019 136 S HN 0.703 nan 8.310 nan 0.000 0.480 137 V N 7.579 127.547 119.914 0.089 0.000 2.461 137 V HA 0.408 4.528 4.120 0.000 0.000 0.275 137 V C -1.887 174.020 176.094 -0.312 0.000 1.047 137 V CA -1.662 60.610 62.300 -0.047 0.000 0.955 137 V CB 1.283 33.108 31.823 0.003 0.000 0.988 137 V HN 0.748 nan 8.190 nan 0.000 0.471 138 P HA 0.274 nan 4.420 nan 0.000 0.280 138 P C -1.075 176.030 177.300 -0.325 0.000 1.244 138 P CA -0.234 62.519 63.100 -0.579 0.000 0.784 138 P CB 0.908 32.434 31.700 -0.292 0.000 0.913 139 L N 4.722 125.744 121.223 -0.335 0.000 2.276 139 L HA 0.416 4.756 4.340 0.000 0.000 0.286 139 L C 1.675 178.477 176.870 -0.113 0.000 1.024 139 L CA -0.435 54.300 54.840 -0.176 0.000 0.826 139 L CB 1.424 43.383 42.059 -0.166 0.000 1.211 139 L HN 0.277 nan 8.230 nan 0.000 0.422 140 R N 0.596 121.062 120.500 -0.057 0.000 2.280 140 R HA 0.094 4.434 4.340 0.000 0.000 0.195 140 R C 0.324 176.621 176.300 -0.006 0.000 0.935 140 R CA 0.573 56.654 56.100 -0.032 0.000 1.033 140 R CB 0.409 30.699 30.300 -0.017 0.000 0.964 140 R HN 0.774 nan 8.270 nan 0.000 0.489 141 T N -4.337 110.225 114.554 0.013 0.000 2.787 141 T HA 0.152 4.502 4.350 0.000 0.000 0.297 141 T C 0.585 175.330 174.700 0.074 0.000 1.221 141 T CA -0.948 61.173 62.100 0.035 0.000 1.006 141 T CB 2.046 70.937 68.868 0.038 0.000 1.328 141 T HN -0.026 nan 8.240 nan 0.000 0.509 142 E N 0.188 120.444 120.200 0.093 0.000 2.077 142 E HA -0.174 4.176 4.350 0.000 0.000 0.193 142 E C 1.458 178.180 176.600 0.203 0.000 0.989 142 E CA 1.543 58.046 56.400 0.172 0.000 0.800 142 E CB -0.076 29.710 29.700 0.144 0.000 0.746 142 E HN 0.677 nan 8.360 nan 0.000 0.452 143 E N 1.052 121.323 120.200 0.118 0.000 2.058 143 E HA -0.207 4.143 4.350 0.000 0.000 0.194 143 E C 1.891 178.535 176.600 0.074 0.000 0.997 143 E CA 1.502 57.952 56.400 0.082 0.000 0.801 143 E CB -0.188 29.545 29.700 0.054 0.000 0.746 143 E HN 0.387 nan 8.360 nan 0.000 0.450 144 E N -0.270 119.978 120.200 0.080 0.000 2.097 144 E HA -0.225 4.125 4.350 0.000 0.000 0.196 144 E C 1.947 178.614 176.600 0.112 0.000 1.000 144 E CA 1.121 57.567 56.400 0.076 0.000 0.804 144 E CB -0.333 29.396 29.700 0.048 0.000 0.740 144 E HN 0.272 nan 8.360 nan 0.000 0.454 145 F N 2.438 122.373 119.950 -0.024 0.000 2.069 145 F HA -0.223 4.304 4.527 0.000 0.000 0.298 145 F C 2.020 177.804 175.800 -0.026 0.000 1.113 145 F CA 1.491 59.463 58.000 -0.046 0.000 1.214 145 F CB -0.001 38.965 39.000 -0.056 0.000 0.978 145 F HN -0.215 nan 8.300 nan 0.000 0.474 146 K N 1.025 121.300 120.400 -0.209 0.000 2.063 146 K HA -0.232 4.088 4.320 0.000 0.000 0.208 146 K C 2.117 178.586 176.600 -0.219 0.000 1.048 146 K CA 1.670 57.780 56.287 -0.295 0.000 0.928 146 K CB -0.844 31.611 32.500 -0.075 0.000 0.713 146 K HN 0.391 nan 8.250 nan 0.000 0.442 147 K N 0.090 120.434 120.400 -0.094 0.000 2.009 147 K HA -0.172 4.148 4.320 0.000 0.000 0.210 147 K C 2.189 178.740 176.600 -0.082 0.000 1.049 147 K CA 1.393 57.645 56.287 -0.058 0.000 0.929 147 K CB -0.327 32.174 32.500 0.002 0.000 0.714 147 K HN 0.012 nan 8.250 nan 0.000 0.440 148 F N 2.160 121.999 119.950 -0.184 0.000 2.091 148 F HA -0.200 4.327 4.527 0.000 0.000 0.299 148 F C 1.917 177.582 175.800 -0.224 0.000 1.103 148 F CA 1.985 59.882 58.000 -0.171 0.000 1.228 148 F CB -0.150 38.765 39.000 -0.142 0.000 0.984 148 F HN 0.171 nan 8.300 nan 0.000 0.477 149 I N -1.570 118.822 120.570 -0.296 0.000 3.251 149 I HA 0.008 4.178 4.170 0.000 0.000 0.277 149 I C 1.957 177.920 176.117 -0.257 0.000 1.268 149 I CA 1.060 62.131 61.300 -0.381 0.000 1.449 149 I CB -0.749 36.771 38.000 -0.800 0.000 1.083 149 I HN 0.167 nan 8.210 nan 0.000 0.464 150 S N -0.111 115.459 115.700 -0.218 0.000 2.607 150 S HA -0.058 4.412 4.470 0.000 0.000 0.224 150 S C 0.649 175.184 174.600 -0.108 0.000 0.969 150 S CA -0.084 58.039 58.200 -0.129 0.000 0.927 150 S CB -0.970 62.168 63.200 -0.104 0.000 0.772 150 S HN 0.604 nan 8.310 nan 0.000 0.533 151 D N 2.462 122.760 120.400 -0.170 0.000 2.474 151 D HA -0.012 4.628 4.640 0.000 0.000 0.232 151 D C 1.467 177.749 176.300 -0.030 0.000 1.177 151 D CA 0.478 54.396 54.000 -0.137 0.000 0.876 151 D CB 0.683 41.342 40.800 -0.236 0.000 1.208 151 D HN 0.423 nan 8.370 nan 0.000 0.464 152 K N 1.267 121.668 120.400 0.002 0.000 2.288 152 K HA -0.047 4.273 4.320 0.000 0.000 0.201 152 K C -0.241 176.465 176.600 0.176 0.000 1.048 152 K CA 0.557 56.914 56.287 0.117 0.000 0.956 152 K CB 0.147 32.648 32.500 0.000 0.000 0.746 152 K HN 0.348 nan 8.250 nan 0.000 0.461 153 D N 1.511 121.948 120.400 0.062 0.000 2.348 153 D HA 0.280 4.920 4.640 0.000 0.000 0.249 153 D C -0.238 176.081 176.300 0.032 0.000 1.110 153 D CA -0.227 53.809 54.000 0.060 0.000 0.967 153 D CB 1.433 42.260 40.800 0.045 0.000 1.139 153 D HN 0.291 nan 8.370 nan 0.000 0.466 154 A N 0.660 123.519 122.820 0.065 0.000 2.346 154 A HA 0.419 4.739 4.320 0.000 0.000 0.252 154 A C 0.026 177.639 177.584 0.048 0.000 1.089 154 A CA -0.117 51.956 52.037 0.060 0.000 0.797 154 A CB 0.353 19.383 19.000 0.050 0.000 1.047 154 A HN 0.377 nan 8.150 nan 0.000 0.494 155 S N -0.320 115.460 115.700 0.134 0.000 2.500 155 S HA 0.577 5.047 4.470 0.000 0.000 0.301 155 S C -0.786 173.990 174.600 0.295 0.000 1.092 155 S CA -0.231 58.114 58.200 0.242 0.000 1.030 155 S CB 1.070 64.458 63.200 0.313 0.000 1.031 155 S HN 0.469 nan 8.310 nan 0.000 0.483 156 I N 2.881 123.574 120.570 0.205 0.000 2.330 156 I HA 0.364 4.534 4.170 0.000 0.000 0.286 156 I C -0.795 175.549 176.117 0.379 0.000 1.025 156 I CA -0.378 61.029 61.300 0.178 0.000 1.197 156 I CB 1.184 39.040 38.000 -0.240 0.000 1.358 156 I HN 0.261 nan 8.210 nan 0.000 0.467 157 V N 5.331 125.462 119.914 0.361 0.000 2.409 157 V HA 0.668 4.788 4.120 0.000 0.000 0.291 157 V C 0.626 176.479 176.094 -0.401 0.000 1.020 157 V CA -0.693 61.610 62.300 0.005 0.000 0.848 157 V CB 1.496 33.302 31.823 -0.030 0.000 0.990 157 V HN 0.809 nan 8.190 nan 0.000 0.430 158 G N 3.189 111.385 108.800 -1.007 0.000 2.356 158 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 158 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 158 G C -1.139 172.851 174.900 -1.517 0.000 1.145 158 G CA -0.244 43.936 45.100 -1.534 0.000 0.850 158 G HN 0.469 nan 8.290 nan 0.000 0.487 159 F N 1.530 120.686 119.950 -1.324 0.000 2.434 159 F HA 0.496 5.023 4.527 0.000 0.000 0.355 159 F C -0.823 174.378 175.800 -0.999 0.000 1.115 159 F CA -0.666 56.828 58.000 -0.844 0.000 1.010 159 F CB 1.706 40.435 39.000 -0.452 0.000 1.234 159 F HN 0.205 nan 8.300 nan 0.000 0.439 160 F N 1.912 121.895 119.950 0.056 0.000 2.507 160 F HA 0.270 4.797 4.527 0.000 0.000 0.328 160 F C 0.693 176.513 175.800 0.034 0.000 1.136 160 F CA -1.552 56.477 58.000 0.048 0.000 0.930 160 F CB 1.426 40.472 39.000 0.076 0.000 1.166 160 F HN 0.403 nan 8.300 nan 0.000 0.436 161 D N -0.816 119.701 120.400 0.194 0.000 2.333 161 D HA -0.035 4.605 4.640 0.000 0.000 0.208 161 D C -0.008 176.346 176.300 0.090 0.000 0.984 161 D CA 0.581 54.648 54.000 0.111 0.000 0.873 161 D CB 0.071 40.916 40.800 0.075 0.000 0.935 161 D HN 0.332 nan 8.370 nan 0.000 0.521 162 D N 0.130 120.592 120.400 0.104 0.000 2.453 162 D HA 0.146 4.786 4.640 0.000 0.000 0.238 162 D C 0.554 176.798 176.300 -0.093 0.000 1.088 162 D CA -0.549 53.479 54.000 0.046 0.000 0.854 162 D CB 1.511 42.355 40.800 0.074 0.000 1.076 162 D HN -0.060 nan 8.370 nan 0.000 0.533 163 S N 2.309 117.833 115.700 -0.293 0.000 2.603 163 S HA 0.008 4.478 4.470 0.000 0.000 0.229 163 S C 0.832 174.657 174.600 -1.292 0.000 0.972 163 S CA -0.058 57.621 58.200 -0.869 0.000 0.935 163 S CB -0.512 62.237 63.200 -0.752 0.000 0.769 163 S HN 0.393 nan 8.310 nan 0.000 0.536 164 F N 2.397 122.143 119.950 -0.340 0.000 2.683 164 F HA 0.346 4.873 4.527 0.000 0.000 0.306 164 F C 1.189 176.901 175.800 -0.147 0.000 1.102 164 F CA -0.793 57.069 58.000 -0.231 0.000 1.244 164 F CB -0.189 38.731 39.000 -0.134 0.000 1.029 164 F HN 0.158 nan 8.300 nan 0.000 0.545 165 S N -0.182 115.495 115.700 -0.037 0.000 2.580 165 S HA 0.018 4.488 4.470 0.000 0.000 0.266 165 S C 1.375 175.960 174.600 -0.026 0.000 1.354 165 S CA -0.550 57.648 58.200 -0.004 0.000 1.008 165 S CB 0.962 64.165 63.200 0.005 0.000 0.898 165 S HN 0.179 nan 8.310 nan 0.000 0.555 166 E N 1.421 121.616 120.200 -0.008 0.000 2.118 166 E HA -0.144 4.206 4.350 0.000 0.000 0.195 166 E C 2.405 178.967 176.600 -0.064 0.000 0.992 166 E CA 1.542 57.930 56.400 -0.020 0.000 0.804 166 E CB -1.109 28.592 29.700 0.001 0.000 0.741 166 E HN 0.808 nan 8.360 nan 0.000 0.458 167 A N 1.638 124.417 122.820 -0.068 0.000 1.873 167 A HA -0.269 4.051 4.320 0.000 0.000 0.218 167 A C 2.198 179.514 177.584 -0.447 0.000 1.193 167 A CA 2.025 54.001 52.037 -0.102 0.000 0.629 167 A CB -1.020 18.024 19.000 0.074 0.000 0.826 167 A HN 0.405 nan 8.150 nan 0.000 0.447 168 H N 1.052 119.543 119.070 -0.966 0.000 2.319 168 H HA -0.153 4.403 4.556 0.000 0.000 0.297 168 H C 2.316 177.288 175.328 -0.593 0.000 1.097 168 H CA 2.564 57.792 56.048 -1.367 0.000 1.285 168 H CB -0.256 28.913 29.762 -0.989 0.000 1.368 168 H HN 0.557 nan 8.280 nan 0.000 0.495 169 S N 0.439 116.020 115.700 -0.198 0.000 2.406 169 S HA -0.069 4.401 4.470 0.000 0.000 0.228 169 S C 1.831 176.340 174.600 -0.152 0.000 1.020 169 S CA 0.833 58.952 58.200 -0.136 0.000 0.965 169 S CB -0.033 63.148 63.200 -0.030 0.000 0.798 169 S HN 0.389 nan 8.310 nan 0.000 0.488 170 E N 0.796 120.923 120.200 -0.121 0.000 2.204 170 E HA -0.008 4.342 4.350 0.000 0.000 0.194 170 E C 1.556 178.107 176.600 -0.083 0.000 0.989 170 E CA 0.604 56.955 56.400 -0.082 0.000 0.824 170 E CB -0.398 29.277 29.700 -0.042 0.000 0.756 170 E HN 0.685 nan 8.360 nan 0.000 0.477 171 F N 1.302 121.107 119.950 -0.241 0.000 2.128 171 F HA -0.092 4.435 4.527 0.000 0.000 0.295 171 F C 2.116 177.765 175.800 -0.252 0.000 1.100 171 F CA 0.983 58.885 58.000 -0.164 0.000 1.260 171 F CB -0.089 38.894 39.000 -0.028 0.000 1.009 171 F HN -0.099 nan 8.300 nan 0.000 0.476 172 L N 0.332 121.394 121.223 -0.268 0.000 2.093 172 L HA -0.210 4.130 4.340 0.000 0.000 0.208 172 L C 2.387 179.049 176.870 -0.347 0.000 1.085 172 L CA 1.401 56.025 54.840 -0.361 0.000 0.755 172 L CB -0.861 40.975 42.059 -0.370 0.000 0.904 172 L HN 0.163 nan 8.230 nan 0.000 0.435 173 K N 0.494 120.738 120.400 -0.261 0.000 2.032 173 K HA -0.177 4.143 4.320 0.000 0.000 0.209 173 K C 2.221 178.655 176.600 -0.276 0.000 1.048 173 K CA 1.573 57.731 56.287 -0.215 0.000 0.927 173 K CB -0.356 32.063 32.500 -0.136 0.000 0.712 173 K HN 0.255 nan 8.250 nan 0.000 0.441 174 A N 1.903 124.528 122.820 -0.324 0.000 1.902 174 A HA -0.123 4.197 4.320 0.000 0.000 0.217 174 A C 2.496 179.670 177.584 -0.684 0.000 1.181 174 A CA 1.942 53.775 52.037 -0.340 0.000 0.623 174 A CB -0.736 18.128 19.000 -0.227 0.000 0.818 174 A HN 0.360 nan 8.150 nan 0.000 0.443 175 A N -0.645 121.496 122.820 -1.131 0.000 1.908 175 A HA -0.149 4.171 4.320 0.000 0.000 0.218 175 A C 2.520 179.615 177.584 -0.815 0.000 1.181 175 A CA 2.376 53.401 52.037 -1.685 0.000 0.627 175 A CB -0.982 17.309 19.000 -1.181 0.000 0.818 175 A HN 0.675 nan 8.150 nan 0.000 0.445 176 S N 0.075 115.489 115.700 -0.476 0.000 2.383 176 S HA -0.170 4.300 4.470 0.000 0.000 0.227 176 S C 1.885 176.372 174.600 -0.189 0.000 1.026 176 S CA 1.452 59.497 58.200 -0.259 0.000 0.981 176 S CB -0.612 62.478 63.200 -0.183 0.000 0.818 176 S HN 0.644 nan 8.310 nan 0.000 0.472 177 N N 1.640 120.225 118.700 -0.191 0.000 2.120 177 N HA -0.008 4.732 4.740 0.000 0.000 0.188 177 N C 1.309 176.792 175.510 -0.046 0.000 1.024 177 N CA 1.257 54.250 53.050 -0.096 0.000 0.852 177 N CB -0.484 37.963 38.487 -0.065 0.000 1.003 177 N HN 0.456 nan 8.380 nan 0.000 0.424 178 L N 0.309 121.500 121.223 -0.054 0.000 2.700 178 L HA 0.299 4.639 4.340 0.000 0.000 0.234 178 L C 1.963 178.954 176.870 0.201 0.000 1.156 178 L CA -0.203 54.729 54.840 0.154 0.000 0.946 178 L CB 0.062 42.422 42.059 0.502 0.000 1.216 178 L HN -0.000 nan 8.230 nan 0.000 0.493 179 R N 1.491 122.010 120.500 0.032 0.000 2.165 179 R HA -0.266 4.074 4.340 0.000 0.000 0.254 179 R C 1.301 177.669 176.300 0.113 0.000 1.153 179 R CA 2.715 58.861 56.100 0.076 0.000 0.971 179 R CB -0.088 30.211 30.300 -0.001 0.000 0.878 179 R HN 0.495 nan 8.270 nan 0.000 0.449 180 D N -1.720 118.707 120.400 0.045 0.000 2.277 180 D HA -0.051 4.590 4.640 0.000 0.000 0.208 180 D C 0.969 177.241 176.300 -0.046 0.000 0.962 180 D CA 1.035 55.039 54.000 0.007 0.000 0.865 180 D CB -0.085 40.709 40.800 -0.011 0.000 0.939 180 D HN 0.453 nan 8.370 nan 0.000 0.510 181 N N -1.526 117.091 118.700 -0.139 0.000 2.439 181 N HA 0.082 4.823 4.740 0.000 0.000 0.176 181 N C -0.481 174.765 175.510 -0.440 0.000 1.029 181 N CA 0.409 53.194 53.050 -0.442 0.000 0.886 181 N CB 0.360 38.282 38.487 -0.940 0.000 1.057 181 N HN 0.080 nan 8.380 nan 0.000 0.437 182 Y N -0.048 120.344 120.300 0.154 0.000 2.605 182 Y HA 0.510 5.060 4.550 0.000 0.000 0.343 182 Y C -0.435 175.488 175.900 0.039 0.000 1.036 182 Y CA -1.195 56.912 58.100 0.012 0.000 1.065 182 Y CB 1.167 39.502 38.460 -0.208 0.000 1.288 182 Y HN -0.377 nan 8.280 nan 0.000 0.481 183 R N 1.310 121.877 120.500 0.112 0.000 2.229 183 R HA 0.500 4.840 4.340 0.000 0.000 0.332 183 R C -1.785 174.660 176.300 0.241 0.000 0.989 183 R CA -0.322 55.914 56.100 0.227 0.000 0.842 183 R CB 0.480 30.846 30.300 0.110 0.000 1.119 183 R HN 0.414 nan 8.270 nan 0.000 0.456 184 F N 1.481 121.678 119.950 0.412 0.000 2.443 184 F HA 0.687 5.214 4.527 0.000 0.000 0.335 184 F C 0.489 176.355 175.800 0.109 0.000 1.104 184 F CA -0.655 57.524 58.000 0.299 0.000 1.013 184 F CB 1.971 41.028 39.000 0.095 0.000 1.136 184 F HN 0.486 nan 8.300 nan 0.000 0.470 185 A N 2.183 125.025 122.820 0.037 0.000 2.527 185 A HA 0.822 5.142 4.320 0.000 0.000 0.293 185 A C -1.482 176.071 177.584 -0.052 0.000 1.117 185 A CA -0.595 51.188 52.037 -0.422 0.000 0.723 185 A CB 1.705 19.806 19.000 -1.500 0.000 1.313 185 A HN 0.884 nan 8.150 nan 0.000 0.411 186 H N -0.871 118.070 119.070 -0.214 0.000 3.016 186 H HA 0.838 5.394 4.556 0.000 0.000 0.362 186 H C -1.697 173.461 175.328 -0.284 0.000 1.233 186 H CA -0.323 55.541 56.048 -0.307 0.000 1.124 186 H CB 1.622 31.343 29.762 -0.068 0.000 1.850 186 H HN 0.689 nan 8.280 nan 0.000 0.549 187 T N 0.283 114.645 114.554 -0.320 0.000 2.916 187 T HA 0.209 4.559 4.350 0.000 0.000 0.305 187 T C -0.040 174.628 174.700 -0.053 0.000 1.119 187 T CA -0.623 61.337 62.100 -0.233 0.000 1.008 187 T CB 1.514 70.192 68.868 -0.317 0.000 1.129 187 T HN 0.804 nan 8.240 nan 0.000 0.480 188 N N 2.281 120.986 118.700 0.008 0.000 2.187 188 N HA 0.206 4.946 4.740 0.000 0.000 0.212 188 N C -0.218 175.306 175.510 0.023 0.000 1.152 188 N CA -0.085 52.994 53.050 0.048 0.000 0.872 188 N CB 0.471 38.990 38.487 0.053 0.000 1.025 188 N HN 0.348 nan 8.380 nan 0.000 0.514 189 V N 2.565 122.479 119.914 -0.000 0.000 2.485 189 V HA -0.032 4.088 4.120 0.000 0.000 0.287 189 V C 1.344 177.449 176.094 0.018 0.000 1.022 189 V CA 0.264 62.566 62.300 0.004 0.000 1.067 189 V CB 0.741 32.559 31.823 -0.009 0.000 0.967 189 V HN 0.494 nan 8.190 nan 0.000 0.479 190 E N 3.799 124.008 120.200 0.016 0.000 2.150 190 E HA -0.188 4.162 4.350 0.000 0.000 0.193 190 E C 2.032 178.634 176.600 0.003 0.000 0.985 190 E CA 1.264 57.673 56.400 0.015 0.000 0.814 190 E CB -0.227 29.481 29.700 0.013 0.000 0.752 190 E HN 0.756 nan 8.360 nan 0.000 0.466 191 S N 1.278 116.978 115.700 0.000 0.000 2.382 191 S HA -0.135 4.335 4.470 0.000 0.000 0.228 191 S C 2.071 176.658 174.600 -0.022 0.000 1.027 191 S CA 0.937 59.130 58.200 -0.013 0.000 0.991 191 S CB -0.601 62.598 63.200 -0.003 0.000 0.823 191 S HN 0.310 nan 8.310 nan 0.000 0.469 192 L N 0.884 122.108 121.223 0.003 0.000 2.044 192 L HA -0.010 4.330 4.340 0.000 0.000 0.205 192 L C 2.794 179.707 176.870 0.072 0.000 1.075 192 L CA 0.968 55.829 54.840 0.035 0.000 0.747 192 L CB -0.674 41.384 42.059 -0.002 0.000 0.903 192 L HN 0.239 nan 8.230 nan 0.000 0.435 193 V N 0.369 120.347 119.914 0.106 0.000 2.332 193 V HA -0.329 3.791 4.120 0.000 0.000 0.248 193 V C 1.969 178.024 176.094 -0.065 0.000 1.055 193 V CA 2.312 64.650 62.300 0.064 0.000 1.038 193 V CB -0.820 31.047 31.823 0.074 0.000 0.651 193 V HN 0.525 nan 8.190 nan 0.000 0.450 194 N N -0.474 118.189 118.700 -0.062 0.000 2.270 194 N HA -0.187 4.553 4.740 0.000 0.000 0.181 194 N C 1.949 177.364 175.510 -0.158 0.000 1.016 194 N CA 1.034 54.030 53.050 -0.089 0.000 0.870 194 N CB -0.061 38.388 38.487 -0.063 0.000 0.979 194 N HN 0.628 nan 8.380 nan 0.000 0.431 195 E N 0.349 120.424 120.200 -0.208 0.000 2.077 195 E HA -0.179 4.171 4.350 0.000 0.000 0.193 195 E C 0.701 176.941 176.600 -0.601 0.000 0.989 195 E CA 1.180 57.349 56.400 -0.384 0.000 0.800 195 E CB 0.066 29.510 29.700 -0.427 0.000 0.746 195 E HN 0.484 nan 8.360 nan 0.000 0.452 196 Y N -0.594 119.433 120.300 -0.456 0.000 2.458 196 Y HA 0.278 4.828 4.550 0.000 0.000 0.256 196 Y C -0.127 175.514 175.900 -0.432 0.000 1.159 196 Y CA -0.035 57.709 58.100 -0.594 0.000 1.261 196 Y CB 0.896 38.598 38.460 -1.262 0.000 1.119 196 Y HN -0.014 nan 8.280 nan 0.000 0.524 197 D N -1.963 118.313 120.400 -0.207 0.000 2.654 197 D HA 0.190 4.830 4.640 0.000 0.000 0.231 197 D C -0.702 175.545 176.300 -0.088 0.000 1.239 197 D CA -0.316 53.612 54.000 -0.120 0.000 0.790 197 D CB 1.268 42.013 40.800 -0.092 0.000 1.480 197 D HN -0.227 nan 8.370 nan 0.000 0.442 198 D N 0.978 121.345 120.400 -0.055 0.000 2.369 198 D HA 0.161 4.801 4.640 0.000 0.000 0.211 198 D C -0.088 176.202 176.300 -0.017 0.000 1.077 198 D CA 0.294 54.269 54.000 -0.041 0.000 0.842 198 D CB 0.182 40.959 40.800 -0.038 0.000 0.947 198 D HN 0.313 nan 8.370 nan 0.000 0.509 199 N N -0.811 117.888 118.700 -0.003 0.000 2.377 199 N HA 0.266 5.006 4.740 0.000 0.000 0.259 199 N C 0.698 176.232 175.510 0.040 0.000 1.332 199 N CA 0.059 53.120 53.050 0.019 0.000 0.877 199 N CB 1.598 40.100 38.487 0.025 0.000 1.299 199 N HN -0.040 nan 8.380 nan 0.000 0.501 200 G N 1.024 109.842 108.800 0.031 0.000 2.233 200 G HA2 -0.314 3.646 3.960 0.000 0.000 0.270 200 G HA3 -0.314 3.646 3.960 0.000 0.000 0.270 200 G C -0.348 174.624 174.900 0.120 0.000 1.011 200 G CA 0.341 45.478 45.100 0.062 0.000 0.762 200 G HN 0.467 nan 8.290 nan 0.000 0.511 201 E N -0.437 119.820 120.200 0.095 0.000 2.621 201 E HA 0.515 4.865 4.350 0.000 0.000 0.263 201 E C 0.245 176.862 176.600 0.029 0.000 1.033 201 E CA -0.136 56.362 56.400 0.162 0.000 0.778 201 E CB 1.212 31.045 29.700 0.221 0.000 1.426 201 E HN 0.485 nan 8.360 nan 0.000 0.394 202 G N 2.173 110.886 108.800 -0.145 0.000 2.542 202 G HA2 0.731 4.691 3.960 0.000 0.000 0.311 202 G HA3 0.731 4.691 3.960 0.000 0.000 0.311 202 G C -0.678 174.165 174.900 -0.095 0.000 1.298 202 G CA -0.526 44.532 45.100 -0.070 0.000 0.973 202 G HN 0.319 nan 8.290 nan 0.000 0.487 203 I N 2.295 122.868 120.570 0.004 0.000 2.466 203 I HA 0.408 4.578 4.170 0.000 0.000 0.289 203 I C -0.794 175.434 176.117 0.185 0.000 1.026 203 I CA -0.752 60.598 61.300 0.084 0.000 1.078 203 I CB 2.177 40.215 38.000 0.063 0.000 1.249 203 I HN 0.109 nan 8.210 nan 0.000 0.429 204 I N 6.724 127.460 120.570 0.278 0.000 2.466 204 I HA 0.401 4.571 4.170 0.000 0.000 0.289 204 I C -0.471 175.717 176.117 0.119 0.000 1.026 204 I CA -0.574 60.793 61.300 0.111 0.000 1.078 204 I CB 2.086 39.983 38.000 -0.172 0.000 1.249 204 I HN 0.435 nan 8.210 nan 0.000 0.429 205 L N 5.987 127.246 121.223 0.061 0.000 2.265 205 L HA 0.392 4.732 4.340 0.000 0.000 0.288 205 L C -0.960 175.815 176.870 -0.160 0.000 1.058 205 L CA -0.331 54.527 54.840 0.030 0.000 0.809 205 L CB 0.668 42.696 42.059 -0.050 0.000 1.179 205 L HN 0.349 nan 8.230 nan 0.000 0.429 206 F N 3.694 123.690 119.950 0.077 0.000 2.361 206 F HA 0.452 4.979 4.527 0.000 0.000 0.364 206 F C 0.606 176.415 175.800 0.015 0.000 1.117 206 F CA -0.766 57.269 58.000 0.058 0.000 1.071 206 F CB 0.842 39.874 39.000 0.053 0.000 1.188 206 F HN 0.349 nan 8.300 nan 0.000 0.464 207 R N 2.917 123.486 120.500 0.115 0.000 2.679 207 R HA 0.233 4.573 4.340 0.000 0.000 0.269 207 R C -2.450 173.877 176.300 0.045 0.000 1.076 207 R CA -1.640 54.496 56.100 0.059 0.000 1.160 207 R CB -0.066 30.248 30.300 0.024 0.000 1.054 207 R HN 0.235 nan 8.270 nan 0.000 0.507 208 P HA -0.067 nan 4.420 nan 0.000 0.264 208 P C 0.534 177.765 177.300 -0.115 0.000 1.193 208 P CA 0.371 63.430 63.100 -0.069 0.000 0.763 208 P CB 0.715 32.298 31.700 -0.195 0.000 0.810 209 S N 2.816 118.517 115.700 0.003 0.000 2.419 209 S HA -0.226 4.244 4.470 0.000 0.000 0.233 209 S C 1.636 176.229 174.600 -0.012 0.000 1.016 209 S CA 1.002 59.209 58.200 0.011 0.000 0.974 209 S CB -1.225 62.002 63.200 0.046 0.000 0.786 209 S HN 0.640 nan 8.310 nan 0.000 0.492 210 H N 1.229 120.257 119.070 -0.070 0.000 2.545 210 H HA 0.173 4.729 4.556 0.000 0.000 0.282 210 H C 1.479 176.691 175.328 -0.194 0.000 1.020 210 H CA 0.865 56.841 56.048 -0.120 0.000 1.243 210 H CB -0.440 29.213 29.762 -0.182 0.000 1.377 210 H HN 0.456 nan 8.280 nan 0.000 0.581 211 L N 2.091 122.991 121.223 -0.537 0.000 2.640 211 L HA 0.096 4.436 4.340 0.000 0.000 0.230 211 L C 0.674 177.474 176.870 -0.117 0.000 1.123 211 L CA 0.045 54.667 54.840 -0.364 0.000 0.900 211 L CB 0.236 42.032 42.059 -0.439 0.000 1.146 211 L HN 0.178 nan 8.230 nan 0.000 0.484 212 T N -0.115 114.393 114.554 -0.077 0.000 2.932 212 T HA 0.176 4.526 4.350 0.000 0.000 0.312 212 T C 0.041 174.738 174.700 -0.004 0.000 1.071 212 T CA -0.436 61.651 62.100 -0.021 0.000 1.128 212 T CB 0.776 69.642 68.868 -0.003 0.000 0.984 212 T HN 0.449 nan 8.240 nan 0.000 0.549 213 N N 0.485 119.175 118.700 -0.015 0.000 3.046 213 N HA 0.194 4.934 4.740 0.000 0.000 0.243 213 N C -0.273 175.128 175.510 -0.180 0.000 1.452 213 N CA -1.095 51.924 53.050 -0.052 0.000 0.882 213 N CB 1.365 39.903 38.487 0.085 0.000 1.425 213 N HN 0.335 nan 8.380 nan 0.000 0.517 214 K N 0.090 120.203 120.400 -0.478 0.000 2.459 214 K HA 0.130 4.450 4.320 0.000 0.000 0.193 214 K C 0.600 176.864 176.600 -0.561 0.000 1.030 214 K CA 0.626 56.567 56.287 -0.576 0.000 1.026 214 K CB -0.397 31.649 32.500 -0.756 0.000 0.809 214 K HN 0.436 nan 8.250 nan 0.000 0.504 215 F N 1.383 121.331 119.950 -0.003 0.000 2.714 215 F HA 0.113 4.640 4.527 -0.000 0.000 0.294 215 F C 0.892 176.692 175.800 -0.001 0.000 1.120 215 F CA -0.225 57.771 58.000 -0.006 0.000 1.398 215 F CB 0.241 39.234 39.000 -0.012 0.000 1.120 215 F HN 0.035 nan 8.300 nan 0.000 0.589 216 E N -1.469 118.793 120.200 0.103 0.000 2.447 216 E HA 0.331 4.681 4.350 0.000 0.000 0.279 216 E C -1.709 174.909 176.600 0.030 0.000 1.053 216 E CA -0.967 55.477 56.400 0.073 0.000 0.840 216 E CB 1.502 31.256 29.700 0.092 0.000 1.409 216 E HN -0.248 nan 8.360 nan 0.000 0.461 217 D N 0.157 120.572 120.400 0.025 0.000 2.299 217 D HA 0.177 4.817 4.640 0.000 0.000 0.243 217 D C 0.291 176.602 176.300 0.019 0.000 0.982 217 D CA -0.601 53.408 54.000 0.016 0.000 0.924 217 D CB 2.092 42.900 40.800 0.013 0.000 1.238 217 D HN 0.503 nan 8.370 nan 0.000 0.484 218 K N -0.315 120.102 120.400 0.029 0.000 2.217 218 K HA -0.032 4.288 4.320 0.000 0.000 0.202 218 K C 0.323 176.934 176.600 0.017 0.000 1.051 218 K CA 0.817 57.131 56.287 0.046 0.000 0.952 218 K CB 0.185 32.739 32.500 0.089 0.000 0.736 218 K HN 0.540 nan 8.250 nan 0.000 0.453 219 T N -1.429 113.111 114.554 -0.023 0.000 2.888 219 T HA 0.541 4.891 4.350 0.000 0.000 0.284 219 T C -0.565 174.094 174.700 -0.068 0.000 1.017 219 T CA -0.993 61.024 62.100 -0.138 0.000 1.022 219 T CB 2.158 70.922 68.868 -0.173 0.000 1.013 219 T HN -0.165 nan 8.240 nan 0.000 0.465 220 V N 1.764 121.640 119.914 -0.063 0.000 2.482 220 V HA 0.712 4.832 4.120 0.000 0.000 0.295 220 V C 0.371 176.576 176.094 0.185 0.000 1.026 220 V CA -1.088 61.251 62.300 0.064 0.000 0.856 220 V CB 1.081 32.945 31.823 0.068 0.000 1.001 220 V HN 1.325 nan 8.190 nan 0.000 0.424 221 A N 3.920 126.817 122.820 0.128 0.000 2.316 221 A HA 0.628 4.948 4.320 0.000 0.000 0.284 221 A C -0.705 176.909 177.584 0.049 0.000 1.115 221 A CA -0.357 51.737 52.037 0.094 0.000 0.812 221 A CB 0.305 19.321 19.000 0.027 0.000 1.064 221 A HN 0.914 nan 8.150 nan 0.000 0.489 222 Y N 2.068 122.153 120.300 -0.358 0.000 2.496 222 Y HA 0.275 4.825 4.550 0.000 0.000 0.334 222 Y C 1.307 177.009 175.900 -0.330 0.000 1.080 222 Y CA 1.370 58.985 58.100 -0.808 0.000 1.355 222 Y CB 0.762 38.728 38.460 -0.824 0.000 1.193 222 Y HN 0.672 nan 8.280 nan 0.000 0.523 223 T N 0.760 114.971 114.554 -0.572 0.000 3.111 223 T HA 0.270 4.620 4.350 0.000 0.000 0.284 223 T C -0.060 174.472 174.700 -0.280 0.000 0.983 223 T CA -0.471 61.472 62.100 -0.260 0.000 0.900 223 T CB -0.172 68.613 68.868 -0.138 0.000 1.132 223 T HN 0.629 nan 8.240 nan 0.000 0.531 224 E N 1.774 121.636 120.200 -0.562 0.000 2.398 224 E HA 0.139 4.489 4.350 0.000 0.000 0.263 224 E C 0.787 177.381 176.600 -0.011 0.000 1.046 224 E CA -0.480 55.746 56.400 -0.291 0.000 0.908 224 E CB 0.673 30.159 29.700 -0.358 0.000 0.963 224 E HN 0.108 nan 8.360 nan 0.000 0.431 225 Q N 1.577 121.392 119.800 0.025 0.000 2.119 225 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 225 Q C 0.140 176.214 176.000 0.122 0.000 0.972 225 Q CA 1.563 57.405 55.803 0.065 0.000 0.847 225 Q CB 0.074 28.835 28.738 0.037 0.000 0.903 225 Q HN 0.336 nan 8.270 nan 0.000 0.433 229 S N 0.850 116.559 115.700 0.014 0.000 2.372 229 S HA -0.084 4.386 4.470 0.000 0.000 0.227 229 S C 2.272 176.901 174.600 0.048 0.000 1.044 229 S CA 2.772 60.973 58.200 0.001 0.000 1.050 229 S CB -1.154 62.030 63.200 -0.026 0.000 0.901 229 S HN 1.093 nan 8.310 nan 0.000 0.447 230 G N 0.723 109.559 108.800 0.059 0.000 2.418 230 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 230 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 230 G C 1.463 176.435 174.900 0.121 0.000 1.158 230 G CA 0.721 45.870 45.100 0.080 0.000 0.771 230 G HN 0.536 nan 8.290 nan 0.000 0.545 231 K N -0.244 120.246 120.400 0.151 0.000 2.228 231 K HA 0.208 4.528 4.320 0.000 0.000 0.202 231 K C 2.333 179.138 176.600 0.341 0.000 1.051 231 K CA 0.179 56.598 56.287 0.220 0.000 0.960 231 K CB -0.044 32.600 32.500 0.241 0.000 0.743 231 K HN 0.307 nan 8.250 nan 0.000 0.458 232 I N 1.657 122.400 120.570 0.288 0.000 2.179 232 I HA -0.306 3.864 4.170 0.000 0.000 0.242 232 I C 2.579 178.887 176.117 0.317 0.000 1.088 232 I CA 1.326 62.819 61.300 0.321 0.000 1.357 232 I CB -0.149 37.941 38.000 0.150 0.000 1.051 232 I HN 0.127 nan 8.210 nan 0.000 0.409 233 K N 1.416 121.941 120.400 0.208 0.000 2.026 233 K HA -0.267 4.053 4.320 0.000 0.000 0.208 233 K C 2.233 178.915 176.600 0.138 0.000 1.048 233 K CA 1.706 58.092 56.287 0.165 0.000 0.929 233 K CB -0.067 32.519 32.500 0.144 0.000 0.713 233 K HN 0.096 nan 8.250 nan 0.000 0.439 234 K N 0.007 120.502 120.400 0.157 0.000 2.074 234 K HA -0.220 4.100 4.320 0.000 0.000 0.209 234 K C 2.004 178.681 176.600 0.128 0.000 1.048 234 K CA 1.739 58.102 56.287 0.127 0.000 0.926 234 K CB -0.373 32.202 32.500 0.126 0.000 0.713 234 K HN 0.155 nan 8.250 nan 0.000 0.444 235 F N 1.554 121.542 119.950 0.062 0.000 2.046 235 F HA -0.199 4.328 4.527 0.000 0.000 0.297 235 F C 1.730 177.511 175.800 -0.032 0.000 1.123 235 F CA 1.704 59.730 58.000 0.042 0.000 1.199 235 F CB -0.466 38.653 39.000 0.198 0.000 0.972 235 F HN -0.001 nan 8.300 nan 0.000 0.474 236 I N 0.564 120.999 120.570 -0.227 0.000 2.091 236 I HA -0.412 3.758 4.170 0.000 0.000 0.239 236 I C 2.567 178.370 176.117 -0.523 0.000 1.061 236 I CA 2.048 63.018 61.300 -0.550 0.000 1.317 236 I CB -0.953 36.665 38.000 -0.636 0.000 1.031 236 I HN 0.251 nan 8.210 nan 0.000 0.401 237 Q N 0.268 119.892 119.800 -0.294 0.000 2.156 237 Q HA -0.287 4.053 4.340 0.000 0.000 0.211 237 Q C 1.943 177.832 176.000 -0.185 0.000 0.995 237 Q CA 2.022 57.723 55.803 -0.171 0.000 0.877 237 Q CB -0.209 28.523 28.738 -0.010 0.000 0.920 237 Q HN 0.584 nan 8.270 nan 0.000 0.416 238 E N -0.825 119.270 120.200 -0.175 0.000 2.478 238 E HA 0.019 4.369 4.350 0.000 0.000 0.194 238 E C 0.849 177.340 176.600 -0.181 0.000 1.045 238 E CA 0.095 56.423 56.400 -0.119 0.000 0.868 238 E CB 0.343 30.011 29.700 -0.053 0.000 0.885 238 E HN 0.348 nan 8.360 nan 0.000 0.505 239 N N -0.019 118.473 118.700 -0.347 0.000 2.218 239 N HA 0.076 4.816 4.740 0.000 0.000 0.224 239 N C 1.588 176.890 175.510 -0.346 0.000 1.248 239 N CA -0.020 52.817 53.050 -0.354 0.000 0.875 239 N CB 0.765 38.905 38.487 -0.578 0.000 1.165 239 N HN 0.091 nan 8.380 nan 0.000 0.485 240 I N 0.714 120.996 120.570 -0.479 0.000 2.179 240 I HA -0.231 3.940 4.170 0.000 0.000 0.242 240 I C 1.315 177.287 176.117 -0.241 0.000 1.088 240 I CA 1.598 62.619 61.300 -0.465 0.000 1.357 240 I CB 0.036 37.613 38.000 -0.704 0.000 1.051 240 I HN -0.142 nan 8.210 nan 0.000 0.409 241 F N 1.432 121.365 119.950 -0.029 0.000 2.293 241 F HA 0.259 4.786 4.527 0.000 0.000 0.297 241 F C 1.662 177.471 175.800 0.015 0.000 1.089 241 F CA 0.756 58.761 58.000 0.008 0.000 1.377 241 F CB -1.304 37.716 39.000 0.034 0.000 1.051 241 F HN 0.310 nan 8.300 nan 0.000 0.511 242 G N 0.647 109.549 108.800 0.170 0.000 2.568 242 G HA2 -0.265 3.695 3.960 0.000 0.000 0.222 242 G HA3 -0.265 3.695 3.960 0.000 0.000 0.222 242 G C 0.821 175.811 174.900 0.150 0.000 1.321 242 G CA -0.153 45.019 45.100 0.120 0.000 0.893 242 G HN 0.169 nan 8.290 nan 0.000 0.569 243 I N -0.315 120.329 120.570 0.123 0.000 2.353 243 I HA 0.087 4.257 4.170 0.000 0.000 0.248 243 I C 1.499 177.700 176.117 0.140 0.000 1.119 243 I CA 1.750 63.115 61.300 0.109 0.000 1.417 243 I CB 0.166 38.184 38.000 0.031 0.000 1.078 243 I HN 0.620 nan 8.210 nan 0.000 0.421 244 C N 2.341 121.720 119.300 0.132 0.000 3.355 244 C HA 0.341 4.801 4.460 0.000 0.000 0.287 244 C C -2.499 172.566 174.990 0.125 0.000 1.036 244 C CA -1.517 57.585 59.018 0.140 0.000 1.246 244 C CB -0.262 27.527 27.740 0.081 0.000 1.754 244 C HN 0.043 nan 8.230 nan 0.000 0.592 245 P HA 0.112 nan 4.420 nan 0.000 0.272 245 P C -0.367 176.975 177.300 0.072 0.000 1.240 245 P CA 0.445 63.580 63.100 0.057 0.000 0.791 245 P CB 0.534 32.169 31.700 -0.108 0.000 0.978 249 E N 0.702 121.017 120.200 0.192 0.000 2.118 249 E HA -0.159 4.191 4.350 0.000 0.000 0.195 249 E C 1.430 178.090 176.600 0.100 0.000 0.992 249 E CA 2.344 58.818 56.400 0.123 0.000 0.804 249 E CB -0.429 29.241 29.700 -0.050 0.000 0.741 249 E HN 0.688 nan 8.360 nan 0.000 0.458 250 D N -0.196 120.236 120.400 0.054 0.000 2.117 250 D HA -0.149 4.491 4.640 0.000 0.000 0.198 250 D C 1.323 177.646 176.300 0.038 0.000 0.982 250 D CA 1.623 55.644 54.000 0.034 0.000 0.828 250 D CB -0.324 40.488 40.800 0.021 0.000 0.967 250 D HN 0.402 nan 8.370 nan 0.000 0.464 251 N N 0.030 118.745 118.700 0.025 0.000 2.282 251 N HA -0.070 4.670 4.740 0.000 0.000 0.185 251 N C 1.388 176.884 175.510 -0.023 0.000 1.099 251 N CA 0.649 53.705 53.050 0.010 0.000 0.878 251 N CB -0.404 38.061 38.487 -0.037 0.000 0.993 251 N HN 0.282 nan 8.380 nan 0.000 0.481 252 K N 0.761 121.168 120.400 0.012 0.000 2.071 252 K HA -0.285 4.035 4.320 0.000 0.000 0.217 252 K C 0.676 177.279 176.600 0.004 0.000 1.054 252 K CA 2.270 58.558 56.287 0.000 0.000 0.937 252 K CB -0.582 32.016 32.500 0.163 0.000 0.719 252 K HN -0.068 nan 8.250 nan 0.000 0.454 253 D N 0.433 120.860 120.400 0.045 0.000 2.218 253 D HA -0.051 4.589 4.640 0.000 0.000 0.204 253 D C 1.897 178.237 176.300 0.066 0.000 0.976 253 D CA 0.977 55.007 54.000 0.050 0.000 0.853 253 D CB 0.028 40.857 40.800 0.048 0.000 0.939 253 D HN 0.268 nan 8.370 nan 0.000 0.481 254 L N -0.217 121.062 121.223 0.094 0.000 2.162 254 L HA 0.043 4.383 4.340 0.000 0.000 0.205 254 L C 2.105 179.120 176.870 0.243 0.000 1.086 254 L CA 0.507 55.471 54.840 0.208 0.000 0.778 254 L CB -0.056 42.219 42.059 0.360 0.000 0.928 254 L HN 0.058 nan 8.230 nan 0.000 0.446 255 I N -0.928 119.660 120.570 0.030 0.000 2.500 255 I HA -0.133 4.037 4.170 0.000 0.000 0.252 255 I C 1.013 177.117 176.117 -0.021 0.000 1.142 255 I CA 0.475 61.727 61.300 -0.081 0.000 1.451 255 I CB 0.001 37.791 38.000 -0.350 0.000 1.093 255 I HN 0.284 nan 8.210 nan 0.000 0.430 256 Q N 0.044 119.835 119.800 -0.015 0.000 2.312 256 Q HA 0.408 4.748 4.340 0.000 0.000 0.236 256 Q C 0.829 176.851 176.000 0.038 0.000 0.965 256 Q CA 0.596 56.400 55.803 0.000 0.000 0.894 256 Q CB 1.361 30.100 28.738 0.003 0.000 1.225 256 Q HN 0.399 nan 8.270 nan 0.000 0.478 257 G N 0.523 109.347 108.800 0.040 0.000 3.330 257 G HA2 -0.156 3.804 3.960 0.000 0.000 0.197 257 G HA3 -0.156 3.804 3.960 0.000 0.000 0.197 257 G C -0.268 174.666 174.900 0.056 0.000 1.284 257 G CA -0.628 44.503 45.100 0.051 0.000 0.921 257 G HN 0.360 nan 8.290 nan 0.000 0.466 258 K N 1.612 122.047 120.400 0.059 0.000 2.107 258 K HA 0.372 4.692 4.320 0.000 0.000 0.251 258 K C -0.632 175.998 176.600 0.051 0.000 1.012 258 K CA -0.624 55.701 56.287 0.063 0.000 0.920 258 K CB 0.504 33.047 32.500 0.070 0.000 1.033 258 K HN 0.215 nan 8.250 nan 0.000 0.478 259 D N 1.531 121.970 120.400 0.065 0.000 2.662 259 D HA -0.040 4.600 4.640 0.000 0.000 0.237 259 D C -0.547 175.736 176.300 -0.029 0.000 1.154 259 D CA 0.674 54.709 54.000 0.058 0.000 0.861 259 D CB -0.037 40.836 40.800 0.121 0.000 1.146 259 D HN 0.140 nan 8.370 nan 0.000 0.518 260 L N 3.411 124.584 121.223 -0.082 0.000 2.455 260 L HA 0.514 4.854 4.340 0.000 0.000 0.264 260 L C -1.848 174.877 176.870 -0.242 0.000 0.968 260 L CA -0.804 53.937 54.840 -0.166 0.000 0.827 260 L CB 1.899 43.904 42.059 -0.090 0.000 1.317 260 L HN 0.371 nan 8.230 nan 0.000 0.407 261 L N 5.631 126.633 121.223 -0.367 0.000 2.296 261 L HA 0.690 5.030 4.340 0.000 0.000 0.286 261 L C -1.252 175.491 176.870 -0.213 0.000 1.023 261 L CA -0.247 54.405 54.840 -0.313 0.000 0.812 261 L CB 1.091 42.921 42.059 -0.381 0.000 1.223 261 L HN 0.665 nan 8.230 nan 0.000 0.421 262 I N 5.342 125.763 120.570 -0.249 0.000 2.389 262 I HA 0.498 4.668 4.170 0.000 0.000 0.288 262 I C -0.008 175.858 176.117 -0.419 0.000 0.999 262 I CA -0.445 60.625 61.300 -0.383 0.000 1.129 262 I CB 1.921 39.562 38.000 -0.598 0.000 1.288 262 I HN 0.687 nan 8.210 nan 0.000 0.444 263 A N 6.712 129.361 122.820 -0.285 0.000 2.260 263 A HA 0.624 4.944 4.320 0.000 0.000 0.308 263 A C -1.240 176.221 177.584 -0.205 0.000 1.254 263 A CA -0.172 51.753 52.037 -0.187 0.000 0.874 263 A CB -0.009 18.956 19.000 -0.059 0.000 1.153 263 A HN 0.586 nan 8.150 nan 0.000 0.527 264 Y N 2.436 122.733 120.300 -0.004 0.000 2.328 264 Y HA 0.535 5.085 4.550 -0.000 0.000 0.337 264 Y C 0.220 176.142 175.900 0.036 0.000 1.008 264 Y CA 0.110 58.201 58.100 -0.016 0.000 1.129 264 Y CB 0.816 39.250 38.460 -0.043 0.000 1.185 264 Y HN 0.791 nan 8.280 nan 0.000 0.476 265 Y N -1.485 118.797 120.300 -0.030 0.000 2.982 265 Y HA 0.439 4.989 4.550 0.000 0.000 0.312 265 Y C -1.352 174.517 175.900 -0.051 0.000 1.601 265 Y CA -1.590 56.433 58.100 -0.128 0.000 1.092 265 Y CB 0.755 39.024 38.460 -0.319 0.000 1.918 265 Y HN 0.242 nan 8.280 nan 0.000 0.425 266 D N 1.600 121.969 120.400 -0.051 0.000 2.522 266 D HA 0.310 4.950 4.640 0.000 0.000 0.218 266 D C -0.904 175.229 176.300 -0.277 0.000 1.149 266 D CA 0.014 53.935 54.000 -0.131 0.000 0.981 266 D CB 0.523 41.304 40.800 -0.032 0.000 1.041 266 D HN 0.511 nan 8.370 nan 0.000 0.518 267 V N 3.354 122.977 119.914 -0.486 0.000 2.470 267 V HA 0.260 4.380 4.120 0.000 0.000 0.276 267 V C 0.298 176.216 176.094 -0.294 0.000 1.040 267 V CA -0.117 61.856 62.300 -0.546 0.000 1.008 267 V CB 1.130 32.567 31.823 -0.644 0.000 0.990 267 V HN 0.417 nan 8.190 nan 0.000 0.477 268 D N 3.368 123.556 120.400 -0.352 0.000 2.333 268 D HA 0.206 4.846 4.640 0.000 0.000 0.225 268 D C -0.286 175.851 176.300 -0.272 0.000 1.345 268 D CA -0.482 53.406 54.000 -0.187 0.000 0.971 268 D CB 0.740 41.479 40.800 -0.101 0.000 1.451 268 D HN 0.386 nan 8.370 nan 0.000 0.561 269 Y N 1.516 121.794 120.300 -0.036 0.000 2.546 269 Y HA 0.066 4.617 4.550 0.000 0.000 0.287 269 Y C 1.982 177.854 175.900 -0.046 0.000 1.158 269 Y CA 0.519 58.599 58.100 -0.032 0.000 1.307 269 Y CB 0.562 38.991 38.460 -0.051 0.000 1.036 269 Y HN 0.387 nan 8.280 nan 0.000 0.532 270 E N 0.199 120.428 120.200 0.048 0.000 2.075 270 E HA -0.030 4.320 4.350 0.000 0.000 0.190 270 E C 1.201 177.803 176.600 0.004 0.000 0.969 270 E CA 0.854 57.267 56.400 0.021 0.000 0.815 270 E CB -0.090 29.617 29.700 0.012 0.000 0.776 270 E HN 0.400 nan 8.360 nan 0.000 0.457 271 K N -0.002 120.388 120.400 -0.016 0.000 2.374 271 K HA 0.124 4.444 4.320 0.000 0.000 0.202 271 K C 0.648 177.227 176.600 -0.033 0.000 1.040 271 K CA 0.018 56.294 56.287 -0.019 0.000 1.085 271 K CB 0.557 33.047 32.500 -0.017 0.000 0.873 271 K HN -0.115 nan 8.250 nan 0.000 0.539 272 N N 0.240 118.899 118.700 -0.069 0.000 2.595 272 N HA 0.205 4.946 4.740 0.000 0.000 0.291 272 N C 0.316 175.728 175.510 -0.163 0.000 1.706 272 N CA 0.070 53.068 53.050 -0.087 0.000 0.867 272 N CB 0.530 38.971 38.487 -0.076 0.000 1.414 272 N HN 0.038 nan 8.380 nan 0.000 0.492 273 A N 0.756 123.504 122.820 -0.120 0.000 1.917 273 A HA -0.228 4.092 4.320 0.000 0.000 0.219 273 A C 2.087 179.649 177.584 -0.036 0.000 1.182 273 A CA 1.713 53.693 52.037 -0.096 0.000 0.633 273 A CB -0.406 18.678 19.000 0.140 0.000 0.819 273 A HN 0.482 nan 8.150 nan 0.000 0.448 274 K N -0.861 119.540 120.400 0.002 0.000 2.002 274 K HA -0.106 4.214 4.320 0.000 0.000 0.209 274 K C 2.109 178.728 176.600 0.031 0.000 1.048 274 K CA 1.535 57.837 56.287 0.026 0.000 0.930 274 K CB -0.636 31.866 32.500 0.003 0.000 0.714 274 K HN 0.366 nan 8.250 nan 0.000 0.438 275 G N 0.145 108.951 108.800 0.011 0.000 2.418 275 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 275 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 275 G C 1.491 176.534 174.900 0.239 0.000 1.158 275 G CA 1.067 46.218 45.100 0.085 0.000 0.771 275 G HN 0.356 nan 8.290 nan 0.000 0.545 276 S N 0.697 116.454 115.700 0.094 0.000 2.368 276 S HA -0.115 4.355 4.470 0.000 0.000 0.224 276 S C 2.144 176.887 174.600 0.239 0.000 1.029 276 S CA 1.355 59.612 58.200 0.094 0.000 0.988 276 S CB -0.363 62.360 63.200 -0.794 0.000 0.838 276 S HN 0.582 nan 8.310 nan 0.000 0.462 277 N N -0.095 118.707 118.700 0.170 0.000 2.171 277 N HA -0.070 4.670 4.740 0.000 0.000 0.184 277 N C 1.617 177.214 175.510 0.145 0.000 1.021 277 N CA 0.983 54.172 53.050 0.232 0.000 0.854 277 N CB -0.270 38.348 38.487 0.217 0.000 0.994 277 N HN 0.353 nan 8.380 nan 0.000 0.426 278 Y N 0.477 120.743 120.300 -0.056 0.000 2.030 278 Y HA -0.341 4.209 4.550 -0.000 0.000 0.272 278 Y C 1.546 177.267 175.900 -0.299 0.000 1.185 278 Y CA 1.951 59.897 58.100 -0.257 0.000 1.120 278 Y CB -0.429 37.748 38.460 -0.472 0.000 0.955 278 Y HN 0.177 nan 8.280 nan 0.000 0.495 279 W N -0.283 120.986 121.300 -0.053 0.000 2.453 279 W HA 0.018 4.678 4.660 0.000 0.000 0.289 279 W C 2.737 179.105 176.519 -0.252 0.000 1.215 279 W CA 0.966 58.090 57.345 -0.368 0.000 1.297 279 W CB -0.437 28.415 29.460 -1.013 0.000 1.113 279 W HN -0.104 nan 8.180 nan 0.000 0.551 280 R N 1.127 121.731 120.500 0.174 0.000 2.120 280 R HA -0.165 4.175 4.340 0.000 0.000 0.234 280 R C 1.453 177.839 176.300 0.143 0.000 1.123 280 R CA 1.962 58.188 56.100 0.210 0.000 0.975 280 R CB -0.590 29.894 30.300 0.306 0.000 0.866 280 R HN 0.284 nan 8.270 nan 0.000 0.446 281 N N -0.436 118.342 118.700 0.131 0.000 2.216 281 N HA -0.096 4.644 4.740 0.000 0.000 0.183 281 N C 1.763 177.328 175.510 0.093 0.000 1.017 281 N CA 0.857 54.031 53.050 0.206 0.000 0.861 281 N CB 0.074 38.652 38.487 0.152 0.000 0.986 281 N HN 0.204 nan 8.380 nan 0.000 0.428 282 R N 0.681 121.196 120.500 0.025 0.000 2.066 282 R HA 0.012 4.352 4.340 0.000 0.000 0.232 282 R C 0.849 177.211 176.300 0.104 0.000 1.131 282 R CA 0.403 56.541 56.100 0.063 0.000 0.955 282 R CB -0.306 30.084 30.300 0.150 0.000 0.851 282 R HN -0.006 nan 8.270 nan 0.000 0.432 287 A N 0.677 123.305 122.820 -0.321 0.000 1.915 287 A HA -0.348 3.972 4.320 0.000 0.000 0.220 287 A C 2.006 179.440 177.584 -0.249 0.000 1.198 287 A CA 2.984 54.611 52.037 -0.684 0.000 0.647 287 A CB -0.593 17.415 19.000 -1.653 0.000 0.825 287 A HN 0.564 nan 8.150 nan 0.000 0.456 288 K N -0.837 119.408 120.400 -0.260 0.000 2.097 288 K HA -0.190 4.130 4.320 0.000 0.000 0.206 288 K C 2.226 178.805 176.600 -0.034 0.000 1.049 288 K CA 1.506 57.715 56.287 -0.130 0.000 0.933 288 K CB -0.094 32.303 32.500 -0.172 0.000 0.717 288 K HN 0.298 nan 8.250 nan 0.000 0.442 289 K N 0.354 120.732 120.400 -0.035 0.000 2.057 289 K HA -0.131 4.189 4.320 0.000 0.000 0.207 289 K C 1.881 178.424 176.600 -0.095 0.000 1.049 289 K CA 1.491 57.730 56.287 -0.079 0.000 0.931 289 K CB -0.247 32.185 32.500 -0.112 0.000 0.714 289 K HN 0.108 nan 8.250 nan 0.000 0.440 290 F N 0.828 120.817 119.950 0.065 0.000 2.234 290 F HA 0.002 4.529 4.527 0.000 0.000 0.296 290 F C 2.194 178.066 175.800 0.120 0.000 1.089 290 F CA 0.628 58.732 58.000 0.173 0.000 1.343 290 F CB -0.146 39.047 39.000 0.322 0.000 1.040 290 F HN -0.099 nan 8.300 nan 0.000 0.498 291 L N -0.541 120.833 121.223 0.252 0.000 2.109 291 L HA -0.177 4.163 4.340 0.000 0.000 0.207 291 L C 1.818 178.714 176.870 0.044 0.000 1.086 291 L CA 0.981 55.913 54.840 0.155 0.000 0.760 291 L CB -0.580 41.569 42.059 0.150 0.000 0.910 291 L HN -0.001 nan 8.230 nan 0.000 0.437 292 D N 0.394 120.803 120.400 0.015 0.000 2.219 292 D HA -0.117 4.523 4.640 0.000 0.000 0.205 292 D C 2.181 178.437 176.300 -0.073 0.000 0.970 292 D CA 1.278 55.262 54.000 -0.026 0.000 0.851 292 D CB 0.027 40.811 40.800 -0.027 0.000 0.943 292 D HN 0.293 nan 8.370 nan 0.000 0.488 293 A N -0.124 122.635 122.820 -0.102 0.000 2.121 293 A HA 0.266 4.586 4.320 0.000 0.000 0.218 293 A C 1.862 179.254 177.584 -0.320 0.000 1.154 293 A CA 1.489 53.406 52.037 -0.200 0.000 0.679 293 A CB -0.279 18.606 19.000 -0.192 0.000 0.795 293 A HN 0.294 nan 8.150 nan 0.000 0.458 294 G N -1.918 106.743 108.800 -0.233 0.000 2.144 294 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 294 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 294 G C 0.023 174.750 174.900 -0.287 0.000 0.988 294 G CA 0.126 45.094 45.100 -0.221 0.000 0.659 294 G HN 0.672 nan 8.290 nan 0.000 0.522 295 H N 0.746 119.699 119.070 -0.194 0.000 2.690 295 H HA 0.378 4.934 4.556 -0.000 0.000 0.365 295 H C 0.315 175.535 175.328 -0.179 0.000 1.142 295 H CA 0.257 56.055 56.048 -0.417 0.000 1.417 295 H CB 0.822 29.908 29.762 -1.127 0.000 1.446 295 H HN 0.118 nan 8.280 nan 0.000 0.599 296 K N 2.609 123.029 120.400 0.032 0.000 2.339 296 K HA 0.444 4.764 4.320 0.000 0.000 0.264 296 K C -0.766 176.006 176.600 0.286 0.000 0.986 296 K CA -0.829 55.548 56.287 0.149 0.000 0.866 296 K CB 1.718 34.287 32.500 0.114 0.000 1.103 296 K HN 0.300 nan 8.250 nan 0.000 0.441 297 L N 2.052 123.428 121.223 0.255 0.000 2.643 297 L HA 0.353 4.693 4.340 0.000 0.000 0.256 297 L C -1.732 175.106 176.870 -0.054 0.000 0.931 297 L CA -0.392 54.505 54.840 0.095 0.000 0.895 297 L CB 2.094 44.188 42.059 0.058 0.000 1.430 297 L HN 0.441 nan 8.230 nan 0.000 0.419 298 N N 2.417 121.006 118.700 -0.185 0.000 2.487 298 N HA 0.648 5.388 4.740 0.000 0.000 0.292 298 N C -1.464 173.814 175.510 -0.388 0.000 1.108 298 N CA 0.029 53.025 53.050 -0.090 0.000 0.956 298 N CB 1.207 39.689 38.487 -0.009 0.000 1.176 298 N HN 0.382 nan 8.380 nan 0.000 0.484 299 F N 0.282 120.247 119.950 0.025 0.000 2.546 299 F HA 0.748 5.275 4.527 0.000 0.000 0.320 299 F C 0.369 176.144 175.800 -0.041 0.000 1.076 299 F CA -0.786 57.207 58.000 -0.012 0.000 0.928 299 F CB 1.854 40.862 39.000 0.013 0.000 1.189 299 F HN 0.382 nan 8.300 nan 0.000 0.465 300 A N 0.774 123.643 122.820 0.082 0.000 2.594 300 A HA 0.857 5.177 4.320 0.000 0.000 0.291 300 A C -1.475 176.101 177.584 -0.014 0.000 1.105 300 A CA -0.815 51.221 52.037 -0.002 0.000 0.694 300 A CB 1.579 20.492 19.000 -0.143 0.000 1.291 300 A HN 0.939 nan 8.150 nan 0.000 0.410 301 V N -1.931 117.998 119.914 0.026 0.000 2.581 301 V HA 0.981 5.101 4.120 0.000 0.000 0.303 301 V C -0.012 176.076 176.094 -0.009 0.000 1.041 301 V CA -0.171 62.144 62.300 0.024 0.000 0.907 301 V CB 0.930 32.862 31.823 0.182 0.000 0.994 301 V HN 2.199 nan 8.190 nan 0.000 0.442 302 A N 2.485 125.210 122.820 -0.159 0.000 2.515 302 A HA 0.782 5.102 4.320 0.000 0.000 0.298 302 A C -0.167 177.426 177.584 0.015 0.000 1.059 302 A CA -0.313 51.697 52.037 -0.045 0.000 0.698 302 A CB 1.744 20.557 19.000 -0.312 0.000 1.289 302 A HN 1.446 nan 8.150 nan 0.000 0.404 303 S N 0.084 115.899 115.700 0.191 0.000 2.537 303 S HA 0.087 4.557 4.470 0.000 0.000 0.286 303 S C 1.556 176.289 174.600 0.221 0.000 1.299 303 S CA 0.334 58.601 58.200 0.110 0.000 1.067 303 S CB 0.191 63.461 63.200 0.117 0.000 0.864 303 S HN 0.766 nan 8.310 nan 0.000 0.494 304 R N 4.301 124.870 120.500 0.116 0.000 2.285 304 R HA 0.018 4.358 4.340 0.000 0.000 0.213 304 R C 1.290 177.598 176.300 0.013 0.000 1.068 304 R CA 0.832 56.986 56.100 0.090 0.000 1.004 304 R CB -0.097 30.225 30.300 0.036 0.000 0.873 304 R HN 0.495 nan 8.270 nan 0.000 0.467 305 K N 0.644 121.051 120.400 0.012 0.000 2.078 305 K HA 0.074 4.395 4.320 0.000 0.000 0.203 305 K C 1.921 178.492 176.600 -0.049 0.000 1.043 305 K CA 1.429 57.705 56.287 -0.019 0.000 0.960 305 K CB -0.204 32.286 32.500 -0.016 0.000 0.761 305 K HN 0.098 nan 8.250 nan 0.000 0.448 306 T N 1.230 115.743 114.554 -0.069 0.000 2.777 306 T HA -0.031 4.319 4.350 0.000 0.000 0.266 306 T C 0.944 175.338 174.700 -0.510 0.000 1.040 306 T CA 1.062 63.013 62.100 -0.248 0.000 1.141 306 T CB -0.157 68.531 68.868 -0.300 0.000 0.868 306 T HN 0.051 nan 8.240 nan 0.000 0.444 307 F N 1.317 121.204 119.950 -0.106 0.000 2.986 307 F HA 0.439 4.966 4.527 0.000 0.000 0.297 307 F C 1.837 177.243 175.800 -0.657 0.000 1.210 307 F CA -0.587 57.170 58.000 -0.406 0.000 1.346 307 F CB -0.264 38.741 39.000 0.009 0.000 1.007 307 F HN -0.006 nan 8.300 nan 0.000 0.512 308 S N 0.017 115.393 115.700 -0.541 0.000 2.419 308 S HA -0.190 4.280 4.470 0.000 0.000 0.235 308 S C 2.158 176.605 174.600 -0.256 0.000 1.019 308 S CA 1.605 59.648 58.200 -0.262 0.000 0.982 308 S CB -0.293 62.875 63.200 -0.052 0.000 0.789 308 S HN 0.597 nan 8.310 nan 0.000 0.490 309 H N -1.137 117.923 119.070 -0.018 0.000 2.582 309 H HA 0.316 4.872 4.556 0.000 0.000 0.269 309 H C 1.767 177.073 175.328 -0.037 0.000 0.962 309 H CA 0.291 56.321 56.048 -0.030 0.000 1.230 309 H CB -0.401 29.347 29.762 -0.022 0.000 1.445 309 H HN 0.426 nan 8.280 nan 0.000 0.528 310 E N 1.247 121.326 120.200 -0.202 0.000 2.347 310 E HA 0.000 4.350 4.350 0.000 0.000 0.196 310 E C 1.782 178.266 176.600 -0.194 0.000 1.008 310 E CA 0.060 56.413 56.400 -0.078 0.000 0.852 310 E CB 0.161 29.916 29.700 0.092 0.000 0.783 310 E HN 0.421 nan 8.360 nan 0.000 0.505 311 L N 0.031 121.107 121.223 -0.245 0.000 2.465 311 L HA -0.056 4.284 4.340 0.000 0.000 0.224 311 L C 2.138 178.945 176.870 -0.105 0.000 1.145 311 L CA 0.313 55.034 54.840 -0.199 0.000 0.834 311 L CB -0.021 41.875 42.059 -0.271 0.000 0.944 311 L HN 0.003 nan 8.230 nan 0.000 0.451 312 S N -0.341 115.288 115.700 -0.119 0.000 2.481 312 S HA -0.100 4.370 4.470 0.000 0.000 0.231 312 S C 1.278 175.820 174.600 -0.096 0.000 0.996 312 S CA 0.737 58.895 58.200 -0.070 0.000 0.942 312 S CB -0.148 63.026 63.200 -0.043 0.000 0.768 312 S HN 0.466 nan 8.310 nan 0.000 0.520 313 D N 0.593 120.775 120.400 -0.364 0.000 2.348 313 D HA 0.009 4.649 4.640 0.000 0.000 0.216 313 D C 0.478 176.563 176.300 -0.358 0.000 0.970 313 D CA 0.823 54.529 54.000 -0.490 0.000 0.889 313 D CB -0.056 40.213 40.800 -0.885 0.000 0.912 313 D HN 0.461 nan 8.370 nan 0.000 0.524 314 F N -0.646 119.318 119.950 0.024 0.000 2.706 314 F HA 0.320 4.847 4.527 0.000 0.000 0.313 314 F C 1.635 177.166 175.800 -0.449 0.000 1.096 314 F CA -0.336 57.503 58.000 -0.267 0.000 1.219 314 F CB 0.097 38.919 39.000 -0.297 0.000 1.051 314 F HN -0.101 nan 8.300 nan 0.000 0.568 315 G N 1.733 110.578 108.800 0.076 0.000 2.295 315 G HA2 -0.299 3.661 3.960 0.000 0.000 0.287 315 G HA3 -0.299 3.661 3.960 0.000 0.000 0.287 315 G C 0.439 175.322 174.900 -0.028 0.000 1.055 315 G CA 0.394 45.537 45.100 0.071 0.000 0.922 315 G HN 0.451 nan 8.290 nan 0.000 0.503 316 L N -0.908 120.282 121.223 -0.054 0.000 2.872 316 L HA 0.278 4.618 4.340 0.000 0.000 0.245 316 L C 1.841 178.661 176.870 -0.084 0.000 1.211 316 L CA 0.157 54.943 54.840 -0.089 0.000 1.013 316 L CB 0.251 42.237 42.059 -0.121 0.000 1.326 316 L HN 0.341 nan 8.230 nan 0.000 0.525 317 E N -0.902 119.261 120.200 -0.060 0.000 2.140 317 E HA -0.103 4.247 4.350 0.000 0.000 0.191 317 E C 2.196 178.768 176.600 -0.046 0.000 0.973 317 E CA 0.796 57.159 56.400 -0.062 0.000 0.829 317 E CB 0.041 29.709 29.700 -0.052 0.000 0.781 317 E HN 0.240 nan 8.360 nan 0.000 0.466 318 S N 0.952 116.633 115.700 -0.032 0.000 2.369 318 S HA -0.166 4.304 4.470 0.000 0.000 0.225 318 S C 1.312 175.894 174.600 -0.031 0.000 1.043 318 S CA 1.773 59.958 58.200 -0.025 0.000 1.074 318 S CB -0.762 62.428 63.200 -0.015 0.000 0.962 318 S HN 0.434 nan 8.310 nan 0.000 0.433 319 T N 0.179 114.709 114.554 -0.040 0.000 2.794 319 T HA 0.796 5.146 4.350 0.000 0.000 0.304 319 T C 0.136 174.803 174.700 -0.055 0.000 0.973 319 T CA -0.190 61.884 62.100 -0.044 0.000 0.972 319 T CB 1.124 69.964 68.868 -0.047 0.000 0.952 319 T HN 0.444 nan 8.240 nan 0.000 0.509 320 A N 4.136 126.927 122.820 -0.047 0.000 3.259 320 A HA 1.016 5.336 4.320 0.000 0.000 0.203 320 A C 1.347 178.900 177.584 -0.053 0.000 2.011 320 A CA 0.132 52.139 52.037 -0.050 0.000 1.833 320 A CB -0.602 18.374 19.000 -0.040 0.000 1.287 320 A HN 1.986 nan 8.150 nan 0.000 0.371 321 G N -0.323 108.454 108.800 -0.038 0.000 2.633 321 G HA2 -0.285 3.675 3.960 0.000 0.000 0.263 321 G HA3 -0.285 3.675 3.960 0.000 0.000 0.263 321 G C 0.477 175.349 174.900 -0.048 0.000 1.310 321 G CA 0.851 45.931 45.100 -0.034 0.000 0.914 321 G HN 1.337 nan 8.290 nan 0.000 0.569 322 E N -0.919 119.255 120.200 -0.043 0.000 2.340 322 E HA 0.159 4.509 4.350 0.000 0.000 0.194 322 E C 1.268 177.686 176.600 -0.304 0.000 0.996 322 E CA 0.039 56.411 56.400 -0.047 0.000 0.869 322 E CB 0.160 29.908 29.700 0.080 0.000 0.835 322 E HN 0.589 nan 8.360 nan 0.000 0.493 323 I N 3.637 123.991 120.570 -0.359 0.000 2.533 323 I HA 0.103 4.273 4.170 0.000 0.000 0.284 323 I C -2.084 173.602 176.117 -0.718 0.000 1.109 323 I CA -2.028 58.836 61.300 -0.727 0.000 1.412 323 I CB 0.475 38.277 38.000 -0.331 0.000 1.396 323 I HN -0.090 nan 8.210 nan 0.000 0.543 324 P HA 0.059 nan 4.420 nan 0.000 0.268 324 P C -0.709 176.374 177.300 -0.363 0.000 1.208 324 P CA -0.102 62.556 63.100 -0.736 0.000 0.777 324 P CB 0.743 31.724 31.700 -1.199 0.000 0.875 325 V N 3.154 122.968 119.914 -0.166 0.000 2.628 325 V HA 0.407 4.527 4.120 0.000 0.000 0.306 325 V C -0.406 175.655 176.094 -0.055 0.000 1.045 325 V CA -0.577 61.665 62.300 -0.096 0.000 0.905 325 V CB 2.272 34.052 31.823 -0.073 0.000 0.997 325 V HN 0.160 nan 8.190 nan 0.000 0.436 326 V N 4.252 124.065 119.914 -0.168 0.000 2.588 326 V HA 0.946 5.066 4.120 0.000 0.000 0.304 326 V C -0.063 175.771 176.094 -0.433 0.000 1.042 326 V CA -0.263 61.883 62.300 -0.257 0.000 0.877 326 V CB 1.631 33.281 31.823 -0.287 0.000 0.996 326 V HN 1.066 nan 8.190 nan 0.000 0.425 327 A N 4.963 127.519 122.820 -0.441 0.000 2.572 327 A HA 0.942 5.262 4.320 0.000 0.000 0.295 327 A C -1.391 175.943 177.584 -0.418 0.000 1.072 327 A CA -0.533 51.120 52.037 -0.639 0.000 0.691 327 A CB 1.542 19.579 19.000 -1.604 0.000 1.291 327 A HN 0.699 nan 8.150 nan 0.000 0.404 328 I N 0.856 121.300 120.570 -0.211 0.000 2.474 328 I HA 0.564 4.734 4.170 0.000 0.000 0.294 328 I C 0.229 176.376 176.117 0.049 0.000 1.005 328 I CA -0.443 60.783 61.300 -0.123 0.000 1.113 328 I CB 1.935 39.788 38.000 -0.245 0.000 1.289 328 I HN 0.716 nan 8.210 nan 0.000 0.436 329 R N 4.141 124.685 120.500 0.074 0.000 2.439 329 R HA 0.466 4.806 4.340 0.000 0.000 0.310 329 R C -0.426 175.937 176.300 0.105 0.000 0.955 329 R CA -0.426 55.764 56.100 0.151 0.000 0.853 329 R CB 1.560 31.982 30.300 0.204 0.000 1.171 329 R HN 0.806 nan 8.270 nan 0.000 0.449 330 T N 1.322 115.960 114.554 0.140 0.000 2.849 330 T HA 0.310 4.660 4.350 0.000 0.000 0.284 330 T C 1.535 176.298 174.700 0.104 0.000 1.004 330 T CA -0.046 62.146 62.100 0.154 0.000 1.021 330 T CB 1.502 70.507 68.868 0.228 0.000 1.013 330 T HN 0.652 nan 8.240 nan 0.000 0.527 331 A N 1.753 124.632 122.820 0.098 0.000 1.852 331 A HA -0.163 4.157 4.320 0.000 0.000 0.217 331 A C 2.243 179.868 177.584 0.068 0.000 1.215 331 A CA 2.138 54.221 52.037 0.077 0.000 0.641 331 A CB -1.239 17.806 19.000 0.076 0.000 0.838 331 A HN 0.962 nan 8.150 nan 0.000 0.450 332 K N -1.403 119.041 120.400 0.073 0.000 2.520 332 K HA -0.037 4.283 4.320 0.000 0.000 0.197 332 K C 1.146 177.774 176.600 0.046 0.000 1.044 332 K CA 0.649 56.971 56.287 0.059 0.000 0.938 332 K CB -0.414 32.126 32.500 0.066 0.000 0.767 332 K HN 0.967 nan 8.250 nan 0.000 0.481 333 G N 1.134 109.965 108.800 0.051 0.000 2.176 333 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 333 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 333 G C -0.378 174.521 174.900 -0.000 0.000 0.986 333 G CA -0.121 44.996 45.100 0.029 0.000 0.643 333 G HN 0.353 nan 8.290 nan 0.000 0.522 334 E N 0.526 120.717 120.200 -0.017 0.000 2.398 334 E HA 0.529 4.879 4.350 0.000 0.000 0.263 334 E C 0.401 176.861 176.600 -0.233 0.000 1.046 334 E CA 0.465 56.756 56.400 -0.180 0.000 0.908 334 E CB 0.503 30.044 29.700 -0.265 0.000 0.963 334 E HN 0.343 nan 8.360 nan 0.000 0.431 335 K N 2.236 122.427 120.400 -0.348 0.000 2.413 335 K HA 0.396 4.716 4.320 0.000 0.000 0.257 335 K C -1.326 175.099 176.600 -0.291 0.000 0.946 335 K CA -0.471 55.767 56.287 -0.083 0.000 0.823 335 K CB 0.963 33.640 32.500 0.294 0.000 1.109 335 K HN 0.286 nan 8.250 nan 0.000 0.427 336 F N 1.847 121.906 119.950 0.181 0.000 2.507 336 F HA 0.471 4.998 4.527 0.000 0.000 0.325 336 F C 0.067 175.945 175.800 0.131 0.000 1.116 336 F CA -0.942 57.162 58.000 0.173 0.000 0.930 336 F CB 1.408 40.468 39.000 0.101 0.000 1.146 336 F HN 0.080 nan 8.300 nan 0.000 0.447 340 E N 2.229 122.392 120.200 -0.061 0.000 2.390 340 E HA 0.135 4.485 4.350 0.000 0.000 0.261 340 E C -0.183 176.384 176.600 -0.056 0.000 1.076 340 E CA -0.070 56.303 56.400 -0.045 0.000 0.905 340 E CB 0.696 30.373 29.700 -0.038 0.000 0.984 340 E HN 0.055 nan 8.360 nan 0.000 0.427 341 E N 1.729 121.912 120.200 -0.028 0.000 2.568 341 E HA -0.140 4.210 4.350 0.000 0.000 0.262 341 E C -0.925 175.684 176.600 0.015 0.000 0.961 341 E CA 0.032 56.429 56.400 -0.004 0.000 0.945 341 E CB 0.325 30.034 29.700 0.014 0.000 0.924 341 E HN 0.316 nan 8.360 nan 0.000 0.467 342 F N 5.012 124.895 119.950 -0.112 0.000 2.502 342 F HA 0.019 4.546 4.527 0.000 0.000 0.361 342 F C 0.207 176.021 175.800 0.023 0.000 1.157 342 F CA -0.289 57.658 58.000 -0.089 0.000 1.096 342 F CB 0.128 39.001 39.000 -0.211 0.000 1.141 342 F HN 0.360 nan 8.300 nan 0.000 0.579 343 S N 6.054 121.715 115.700 -0.064 0.000 2.580 343 S HA 0.212 4.682 4.470 0.000 0.000 0.274 343 S C 1.264 175.979 174.600 0.191 0.000 1.329 343 S CA -0.833 57.408 58.200 0.068 0.000 1.036 343 S CB 1.337 64.525 63.200 -0.021 0.000 0.919 343 S HN 0.843 nan 8.310 nan 0.000 0.515 344 R N 0.882 121.558 120.500 0.293 0.000 2.276 344 R HA -0.039 4.301 4.340 0.000 0.000 0.203 344 R C 0.356 176.717 176.300 0.101 0.000 1.017 344 R CA 1.175 57.462 56.100 0.313 0.000 1.010 344 R CB -0.797 29.676 30.300 0.288 0.000 0.900 344 R HN 0.765 nan 8.270 nan 0.000 0.469 345 D N 0.323 120.751 120.400 0.046 0.000 2.363 345 D HA 0.014 4.654 4.640 0.000 0.000 0.220 345 D C 1.271 177.546 176.300 -0.043 0.000 0.994 345 D CA 0.925 54.922 54.000 -0.004 0.000 0.890 345 D CB -0.048 40.750 40.800 -0.003 0.000 0.906 345 D HN 0.400 nan 8.370 nan 0.000 0.530 346 G N 0.447 109.182 108.800 -0.107 0.000 2.179 346 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 346 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 346 G C 1.258 176.033 174.900 -0.208 0.000 0.977 346 G CA 0.512 45.483 45.100 -0.215 0.000 0.641 346 G HN 0.324 nan 8.290 nan 0.000 0.533 347 K N 0.570 120.889 120.400 -0.135 0.000 2.097 347 K HA 0.208 4.528 4.320 0.000 0.000 0.205 347 K C 2.851 179.401 176.600 -0.083 0.000 1.050 347 K CA 1.522 57.765 56.287 -0.074 0.000 0.938 347 K CB -0.723 31.755 32.500 -0.036 0.000 0.718 347 K HN 0.757 nan 8.250 nan 0.000 0.442 348 A N 1.592 124.321 122.820 -0.152 0.000 1.940 348 A HA -0.158 4.162 4.320 0.000 0.000 0.219 348 A C 2.219 179.735 177.584 -0.113 0.000 1.176 348 A CA 1.287 53.247 52.037 -0.127 0.000 0.631 348 A CB -0.534 18.368 19.000 -0.163 0.000 0.814 348 A HN 0.229 nan 8.150 nan 0.000 0.446 349 L N -0.221 120.857 121.223 -0.243 0.000 2.093 349 L HA -0.104 4.236 4.340 0.000 0.000 0.208 349 L C 2.161 179.063 176.870 0.052 0.000 1.085 349 L CA 2.486 57.264 54.840 -0.103 0.000 0.755 349 L CB -0.570 41.369 42.059 -0.199 0.000 0.904 349 L HN 0.548 nan 8.230 nan 0.000 0.435 350 E N -0.661 119.581 120.200 0.071 0.000 2.038 350 E HA -0.253 4.097 4.350 0.000 0.000 0.195 350 E C 2.328 179.046 176.600 0.196 0.000 1.000 350 E CA 1.403 57.945 56.400 0.237 0.000 0.803 350 E CB -0.060 29.754 29.700 0.190 0.000 0.750 350 E HN 0.428 nan 8.360 nan 0.000 0.448 351 R N -0.429 120.139 120.500 0.113 0.000 2.096 351 R HA -0.199 4.141 4.340 0.000 0.000 0.240 351 R C 2.359 178.703 176.300 0.074 0.000 1.139 351 R CA 1.678 57.833 56.100 0.090 0.000 0.952 351 R CB -0.533 29.804 30.300 0.061 0.000 0.854 351 R HN 0.254 nan 8.270 nan 0.000 0.436 352 F N 1.469 121.367 119.950 -0.086 0.000 2.113 352 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 352 F C 1.977 177.639 175.800 -0.229 0.000 1.103 352 F CA 1.309 59.227 58.000 -0.136 0.000 1.248 352 F CB -0.330 38.586 39.000 -0.139 0.000 0.999 352 F HN -0.110 nan 8.300 nan 0.000 0.475 353 L N -0.035 120.945 121.223 -0.404 0.000 2.042 353 L HA -0.260 4.080 4.340 0.000 0.000 0.210 353 L C 2.592 179.036 176.870 -0.710 0.000 1.076 353 L CA 1.669 56.017 54.840 -0.821 0.000 0.749 353 L CB -0.803 40.594 42.059 -1.103 0.000 0.893 353 L HN 0.255 nan 8.230 nan 0.000 0.432 354 Q N 0.385 120.047 119.800 -0.231 0.000 2.002 354 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 354 Q C 1.818 177.759 176.000 -0.099 0.000 0.988 354 Q CA 2.122 57.979 55.803 0.090 0.000 0.843 354 Q CB -0.279 28.587 28.738 0.214 0.000 0.908 354 Q HN 0.358 nan 8.270 nan 0.000 0.420 355 D N -1.047 119.258 120.400 -0.158 0.000 2.133 355 D HA -0.207 4.433 4.640 0.000 0.000 0.192 355 D C 1.716 177.805 176.300 -0.353 0.000 1.001 355 D CA 1.482 55.363 54.000 -0.198 0.000 0.844 355 D CB -0.562 40.144 40.800 -0.157 0.000 0.944 355 D HN 0.375 nan 8.370 nan 0.000 0.447 356 Y N 0.608 120.463 120.300 -0.742 0.000 2.081 356 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 356 Y C 2.103 177.567 175.900 -0.727 0.000 1.163 356 Y CA 1.620 59.143 58.100 -0.962 0.000 1.135 356 Y CB -0.621 37.036 38.460 -1.338 0.000 0.970 356 Y HN -0.127 nan 8.280 nan 0.000 0.498 357 F N 0.533 120.185 119.950 -0.496 0.000 2.234 357 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 357 F C 2.025 177.632 175.800 -0.322 0.000 1.087 357 F CA 1.462 59.170 58.000 -0.486 0.000 1.340 357 F CB -0.776 37.904 39.000 -0.535 0.000 1.031 357 F HN 0.091 nan 8.300 nan 0.000 0.500 358 D N -0.430 119.909 120.400 -0.102 0.000 2.317 358 D HA 0.064 4.705 4.640 0.000 0.000 0.211 358 D C 1.879 178.097 176.300 -0.136 0.000 0.966 358 D CA 1.088 55.043 54.000 -0.076 0.000 0.876 358 D CB -0.546 40.228 40.800 -0.043 0.000 0.927 358 D HN 0.252 nan 8.370 nan 0.000 0.519 359 G N 1.389 110.036 108.800 -0.256 0.000 2.338 359 G HA2 -0.342 3.619 3.960 0.000 0.000 0.296 359 G HA3 -0.342 3.619 3.960 0.000 0.000 0.296 359 G C 0.068 174.880 174.900 -0.146 0.000 1.040 359 G CA 0.154 45.102 45.100 -0.253 0.000 1.004 359 G HN 0.418 nan 8.290 nan 0.000 0.509 360 N N -0.560 118.056 118.700 -0.140 0.000 2.320 360 N HA 0.413 5.153 4.740 0.000 0.000 0.237 360 N C 0.098 175.575 175.510 -0.055 0.000 1.129 360 N CA -0.193 52.814 53.050 -0.071 0.000 0.854 360 N CB 0.644 39.103 38.487 -0.046 0.000 1.083 360 N HN 0.426 nan 8.380 nan 0.000 0.504 361 L N 0.952 122.125 121.223 -0.083 0.000 2.333 361 L HA 0.378 4.718 4.340 0.000 0.000 0.280 361 L C 0.047 177.017 176.870 0.168 0.000 1.004 361 L CA -0.927 53.912 54.840 -0.001 0.000 0.820 361 L CB 1.846 43.820 42.059 -0.142 0.000 1.247 361 L HN 0.019 nan 8.230 nan 0.000 0.416 362 K N 3.421 123.942 120.400 0.203 0.000 2.412 362 K HA 0.172 4.492 4.320 0.000 0.000 0.281 362 K C -0.221 176.600 176.600 0.368 0.000 1.027 362 K CA -0.336 56.093 56.287 0.237 0.000 0.989 362 K CB 0.664 33.263 32.500 0.164 0.000 0.935 362 K HN 0.453 nan 8.250 nan 0.000 0.475 363 R N 1.864 122.539 120.500 0.291 0.000 2.643 363 R HA 0.030 4.370 4.340 0.000 0.000 0.270 363 R C -0.023 176.328 176.300 0.085 0.000 1.061 363 R CA -0.034 56.082 56.100 0.027 0.000 1.107 363 R CB 0.087 30.317 30.300 -0.117 0.000 0.999 363 R HN 0.511 nan 8.270 nan 0.000 0.460 364 Y N 0.000 120.247 120.300 -0.088 0.000 2.660 364 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 364 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 364 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 364 Y HN 0.000 nan 8.280 nan 0.000 0.758