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 1oqm_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.864 176.870 -0.010 0.000 1.165 131 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 131 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 132 T N -1.123 113.426 114.554 -0.008 0.000 2.870 132 T HA 0.847 5.177 4.350 -0.034 0.000 0.277 132 T C 0.429 175.123 174.700 -0.011 0.000 1.000 132 T CA -0.236 61.858 62.100 -0.009 0.000 0.982 132 T CB 1.481 70.346 68.868 -0.006 0.000 1.249 132 T HN 1.198 nan 8.240 nan 0.000 0.589 133 A N -0.107 122.704 122.820 -0.015 0.000 2.498 133 A HA 0.422 4.721 4.320 -0.034 0.000 0.239 133 A C 0.759 178.337 177.584 -0.009 0.000 1.068 133 A CA -0.652 51.372 52.037 -0.021 0.000 0.766 133 A CB -0.861 18.122 19.000 -0.030 0.000 1.003 133 A HN 0.980 nan 8.150 nan 0.000 0.497 134 c N 3.883 122.478 118.600 -0.007 0.000 2.676 134 c HA 0.360 4.910 4.570 -0.034 0.000 0.416 134 c C -1.147 172.954 174.090 0.017 0.000 1.299 134 c CA -0.545 55.792 56.329 0.015 0.000 2.048 134 c CB -0.520 42.010 42.510 0.035 0.000 2.713 134 c HN 0.800 nan 8.230 nan 0.000 0.624 135 P HA -0.007 nan 4.420 nan 0.000 0.270 135 P C 0.689 178.014 177.300 0.041 0.000 1.227 135 P CA 0.223 63.340 63.100 0.028 0.000 0.788 135 P CB 0.486 32.203 31.700 0.028 0.000 0.926 136 E N 0.502 120.728 120.200 0.043 0.000 2.110 136 E HA -0.163 4.167 4.350 -0.034 0.000 0.193 136 E C 0.235 176.876 176.600 0.069 0.000 0.988 136 E CA 1.190 57.626 56.400 0.060 0.000 0.804 136 E CB 0.345 30.078 29.700 0.056 0.000 0.745 136 E HN 0.541 nan 8.360 nan 0.000 0.458 137 E N 0.423 120.655 120.200 0.054 0.000 2.187 137 E HA 0.157 4.487 4.350 -0.034 0.000 0.268 137 E C -1.268 175.346 176.600 0.023 0.000 0.896 137 E CA -0.296 56.130 56.400 0.043 0.000 0.766 137 E CB 1.598 31.328 29.700 0.050 0.000 1.142 137 E HN -0.053 nan 8.360 nan 0.000 0.408 138 S N 4.331 120.033 115.700 0.003 0.000 2.533 138 S HA 0.150 4.600 4.470 -0.034 0.000 0.282 138 S C -1.489 173.100 174.600 -0.019 0.000 1.304 138 S CA -1.107 57.091 58.200 -0.002 0.000 1.063 138 S CB 0.772 63.965 63.200 -0.012 0.000 0.881 138 S HN 0.475 nan 8.310 nan 0.000 0.493 139 P HA 0.098 nan 4.420 nan 0.000 0.249 139 P C 0.771 178.064 177.300 -0.011 0.000 1.229 139 P CA 0.352 63.451 63.100 -0.002 0.000 0.788 139 P CB 0.046 31.752 31.700 0.010 0.000 1.072 140 L N -1.600 119.609 121.223 -0.022 0.000 2.477 140 L HA 0.104 4.424 4.340 -0.034 0.000 0.220 140 L C 0.768 177.605 176.870 -0.054 0.000 1.106 140 L CA -0.357 54.466 54.840 -0.028 0.000 0.851 140 L CB -0.510 41.538 42.059 -0.020 0.000 0.994 140 L HN -0.089 nan 8.230 nan 0.000 0.462 141 L N 0.864 122.029 121.223 -0.097 0.000 2.593 141 L HA -0.100 4.220 4.340 -0.034 0.000 0.287 141 L C 1.178 178.006 176.870 -0.071 0.000 1.243 141 L CA 0.775 55.523 54.840 -0.154 0.000 0.890 141 L CB 0.642 42.468 42.059 -0.387 0.000 1.134 141 L HN -0.012 nan 8.230 nan 0.000 0.502 142 V N 0.154 120.045 119.914 -0.039 0.000 3.578 142 V HA 0.647 4.747 4.120 -0.034 0.000 0.290 142 V C 1.107 177.242 176.094 0.068 0.000 1.376 142 V CA 0.405 62.712 62.300 0.011 0.000 1.083 142 V CB -0.449 31.368 31.823 -0.011 0.000 0.911 142 V HN 1.132 nan 8.190 nan 0.000 0.433 143 G N 1.517 110.407 108.800 0.149 0.000 2.512 143 G HA2 -0.207 3.733 3.960 -0.034 0.000 0.254 143 G HA3 -0.207 3.733 3.960 -0.034 0.000 0.254 143 G C -2.376 172.578 174.900 0.090 0.000 1.199 143 G CA -0.091 45.154 45.100 0.240 0.000 0.941 143 G HN 0.621 nan 8.290 nan 0.000 0.569 144 P HA 0.349 nan 4.420 nan 0.000 0.268 144 P C -0.167 177.112 177.300 -0.035 0.000 1.208 144 P CA 0.762 63.847 63.100 -0.025 0.000 0.777 144 P CB 0.365 32.033 31.700 -0.054 0.000 0.875 145 M N 1.079 120.643 119.600 -0.060 0.000 2.520 145 M HA 0.357 4.817 4.480 -0.034 0.000 0.283 145 M C -0.485 175.756 176.300 -0.099 0.000 1.237 145 M CA -0.883 54.375 55.300 -0.070 0.000 0.885 145 M CB 2.540 35.092 32.600 -0.080 0.000 1.727 145 M HN 0.122 nan 8.290 nan 0.000 0.468 146 L N 3.632 124.805 121.223 -0.084 0.000 2.281 146 L HA 0.443 4.763 4.340 -0.034 0.000 0.285 146 L C -1.130 175.640 176.870 -0.167 0.000 1.074 146 L CA -0.476 54.303 54.840 -0.103 0.000 0.817 146 L CB 0.429 42.455 42.059 -0.054 0.000 1.168 146 L HN 0.506 nan 8.230 nan 0.000 0.434 147 I N 5.119 125.511 120.570 -0.297 0.000 2.355 147 I HA 0.321 4.471 4.170 -0.034 0.000 0.288 147 I C -0.091 175.639 176.117 -0.645 0.000 0.999 147 I CA -0.368 60.581 61.300 -0.585 0.000 1.163 147 I CB 1.365 38.964 38.000 -0.669 0.000 1.316 147 I HN 0.620 nan 8.210 nan 0.000 0.454 148 E N 5.375 125.253 120.200 -0.536 0.000 2.317 148 E HA 0.539 4.869 4.350 -0.034 0.000 0.270 148 E C -1.457 174.812 176.600 -0.552 0.000 0.885 148 E CA -0.669 55.402 56.400 -0.550 0.000 0.760 148 E CB 1.943 31.542 29.700 -0.167 0.000 1.227 148 E HN 0.353 nan 8.360 nan 0.000 0.434 149 F N 1.709 121.539 119.950 -0.199 0.000 2.893 149 F HA 0.338 4.844 4.527 -0.034 0.000 0.340 149 F C 0.501 176.244 175.800 -0.095 0.000 1.300 149 F CA -0.522 57.161 58.000 -0.529 0.000 1.227 149 F CB 0.087 38.738 39.000 -0.581 0.000 1.044 149 F HN 0.409 nan 8.300 nan 0.000 0.512 150 N N 0.698 119.493 118.700 0.160 0.000 2.530 150 N HA 0.224 4.943 4.740 -0.034 0.000 0.216 150 N C 0.272 175.920 175.510 0.230 0.000 1.031 150 N CA -0.291 52.864 53.050 0.176 0.000 1.063 150 N CB 0.253 38.796 38.487 0.092 0.000 1.346 150 N HN 0.014 nan 8.380 nan 0.000 0.515 151 I N 3.121 123.803 120.570 0.187 0.000 2.821 151 I HA 0.015 4.165 4.170 -0.034 0.000 0.294 151 I C -2.148 174.053 176.117 0.140 0.000 1.210 151 I CA -1.204 60.173 61.300 0.127 0.000 1.430 151 I CB -0.068 37.978 38.000 0.075 0.000 1.356 151 I HN 0.019 nan 8.210 nan 0.000 0.563 152 P HA 0.102 nan 4.420 nan 0.000 0.269 152 P C -0.686 176.482 177.300 -0.219 0.000 1.215 152 P CA -0.180 62.880 63.100 -0.068 0.000 0.780 152 P CB 0.644 32.315 31.700 -0.048 0.000 0.898 153 V N 2.335 122.035 119.914 -0.358 0.000 2.612 153 V HA 0.317 4.417 4.120 -0.034 0.000 0.301 153 V C 0.069 176.010 176.094 -0.254 0.000 1.046 153 V CA -0.105 61.943 62.300 -0.422 0.000 0.946 153 V CB 1.687 33.186 31.823 -0.540 0.000 1.003 153 V HN 0.522 nan 8.190 nan 0.000 0.459 154 D N 3.165 123.437 120.400 -0.213 0.000 2.446 154 D HA 0.319 4.939 4.640 -0.034 0.000 0.251 154 D C 0.865 177.115 176.300 -0.083 0.000 1.137 154 D CA -0.350 53.578 54.000 -0.120 0.000 0.890 154 D CB 1.529 42.272 40.800 -0.096 0.000 1.071 154 D HN 0.407 nan 8.370 nan 0.000 0.528 155 L N 2.617 123.808 121.223 -0.054 0.000 2.129 155 L HA -0.170 4.150 4.340 -0.034 0.000 0.212 155 L C 2.468 179.338 176.870 -0.000 0.000 1.087 155 L CA 0.885 55.721 54.840 -0.006 0.000 0.757 155 L CB -0.161 41.904 42.059 0.011 0.000 0.896 155 L HN 0.302 nan 8.230 nan 0.000 0.434 156 K N 0.104 120.497 120.400 -0.012 0.000 2.097 156 K HA -0.159 4.141 4.320 -0.034 0.000 0.206 156 K C 2.078 178.673 176.600 -0.009 0.000 1.049 156 K CA 1.093 57.375 56.287 -0.007 0.000 0.933 156 K CB -0.202 32.292 32.500 -0.009 0.000 0.717 156 K HN 0.198 nan 8.250 nan 0.000 0.442 157 L N 1.048 122.260 121.223 -0.019 0.000 2.017 157 L HA -0.153 4.166 4.340 -0.034 0.000 0.208 157 L C 2.366 179.240 176.870 0.007 0.000 1.073 157 L CA 1.266 56.097 54.840 -0.016 0.000 0.745 157 L CB -0.879 41.154 42.059 -0.043 0.000 0.894 157 L HN -0.069 nan 8.230 nan 0.000 0.432 158 V N 0.214 120.140 119.914 0.020 0.000 2.332 158 V HA -0.302 3.798 4.120 -0.034 0.000 0.248 158 V C 2.472 178.580 176.094 0.024 0.000 1.055 158 V CA 1.836 64.174 62.300 0.064 0.000 1.038 158 V CB -0.573 31.313 31.823 0.105 0.000 0.651 158 V HN 0.484 nan 8.190 nan 0.000 0.450 159 E N -0.190 120.013 120.200 0.006 0.000 2.077 159 E HA -0.300 4.030 4.350 -0.034 0.000 0.193 159 E C 2.290 178.879 176.600 -0.018 0.000 0.989 159 E CA 1.370 57.758 56.400 -0.020 0.000 0.800 159 E CB -0.218 29.475 29.700 -0.011 0.000 0.746 159 E HN 0.672 nan 8.360 nan 0.000 0.452 160 Q N 1.017 120.813 119.800 -0.007 0.000 2.096 160 Q HA -0.252 4.068 4.340 -0.034 0.000 0.204 160 Q C 1.759 177.757 176.000 -0.003 0.000 0.982 160 Q CA 1.613 57.413 55.803 -0.005 0.000 0.850 160 Q CB 0.054 28.791 28.738 -0.002 0.000 0.901 160 Q HN 0.315 nan 8.270 nan 0.000 0.422 161 Q N -0.444 119.358 119.800 0.003 0.000 2.444 161 Q HA 0.066 4.385 4.340 -0.034 0.000 0.206 161 Q C -0.121 175.872 176.000 -0.012 0.000 0.948 161 Q CA 0.168 55.974 55.803 0.004 0.000 0.946 161 Q CB 0.507 29.261 28.738 0.025 0.000 1.027 161 Q HN 0.278 nan 8.270 nan 0.000 0.513 162 N N 0.421 119.105 118.700 -0.026 0.000 2.622 162 N HA 0.096 4.816 4.740 -0.034 0.000 0.304 162 N C -2.178 173.306 175.510 -0.044 0.000 1.844 162 N CA -0.733 52.286 53.050 -0.051 0.000 0.886 162 N CB 1.042 39.468 38.487 -0.101 0.000 1.366 162 N HN 0.103 nan 8.380 nan 0.000 0.491 163 P HA -0.177 nan 4.420 nan 0.000 0.218 163 P C 1.163 178.466 177.300 0.006 0.000 1.146 163 P CA 1.177 64.271 63.100 -0.009 0.000 0.820 163 P CB 0.603 32.303 31.700 -0.001 0.000 0.778 164 K N -0.316 120.107 120.400 0.038 0.000 2.365 164 K HA 0.047 4.347 4.320 -0.034 0.000 0.199 164 K C 0.526 177.201 176.600 0.125 0.000 1.045 164 K CA 0.148 56.499 56.287 0.107 0.000 0.962 164 K CB -0.689 31.954 32.500 0.239 0.000 0.759 164 K HN 0.009 nan 8.250 nan 0.000 0.469 165 V N 2.822 122.767 119.914 0.051 0.000 2.479 165 V HA 0.025 4.125 4.120 -0.034 0.000 0.281 165 V C 0.350 176.423 176.094 -0.035 0.000 1.031 165 V CA -0.082 62.219 62.300 0.002 0.000 1.038 165 V CB 0.760 32.484 31.823 -0.165 0.000 0.981 165 V HN 0.178 nan 8.190 nan 0.000 0.478 166 K N 3.987 124.361 120.400 -0.043 0.000 2.090 166 K HA 0.481 4.781 4.320 -0.034 0.000 0.249 166 K C -0.036 176.528 176.600 -0.059 0.000 0.995 166 K CA -0.910 55.343 56.287 -0.057 0.000 0.914 166 K CB 1.164 33.619 32.500 -0.075 0.000 1.057 166 K HN 0.465 nan 8.250 nan 0.000 0.462 167 L N 1.493 122.679 121.223 -0.061 0.000 2.653 167 L HA -0.206 4.114 4.340 -0.034 0.000 0.288 167 L C 0.977 177.802 176.870 -0.074 0.000 1.243 167 L CA 1.755 56.554 54.840 -0.068 0.000 0.906 167 L CB -0.268 41.748 42.059 -0.071 0.000 1.154 167 L HN 1.111 nan 8.230 nan 0.000 0.498 168 G N 2.479 111.230 108.800 -0.083 0.000 2.175 168 G HA2 -0.193 3.747 3.960 -0.034 0.000 0.244 168 G HA3 -0.193 3.747 3.960 -0.034 0.000 0.244 168 G C 0.823 175.686 174.900 -0.062 0.000 0.982 168 G CA 0.089 45.130 45.100 -0.098 0.000 0.641 168 G HN 1.828 nan 8.290 nan 0.000 0.527 169 G N -0.846 107.958 108.800 0.007 0.000 2.248 169 G HA2 -0.141 3.799 3.960 -0.034 0.000 0.263 169 G HA3 -0.141 3.799 3.960 -0.034 0.000 0.263 169 G C 0.097 175.052 174.900 0.091 0.000 1.082 169 G CA 0.756 45.942 45.100 0.142 0.000 0.863 169 G HN 0.804 nan 8.290 nan 0.000 0.495 170 R N -0.802 119.677 120.500 -0.036 0.000 2.407 170 R HA 0.666 4.985 4.340 -0.034 0.000 0.303 170 R C -0.969 175.218 176.300 -0.190 0.000 0.981 170 R CA -0.803 55.215 56.100 -0.136 0.000 0.905 170 R CB 1.605 31.809 30.300 -0.160 0.000 1.099 170 R HN 0.430 nan 8.270 nan 0.000 0.459 171 Y N 0.207 120.185 120.300 -0.537 0.000 2.396 171 Y HA 0.329 4.859 4.550 -0.034 0.000 0.332 171 Y C -1.280 174.406 175.900 -0.357 0.000 1.034 171 Y CA -0.313 57.490 58.100 -0.496 0.000 1.057 171 Y CB 2.106 40.142 38.460 -0.708 0.000 1.220 171 Y HN 0.466 nan 8.280 nan 0.000 0.440 172 T N 8.387 122.345 114.554 -0.993 0.000 2.841 172 T HA 0.404 4.734 4.350 -0.034 0.000 0.285 172 T C -2.850 171.301 174.700 -0.914 0.000 0.991 172 T CA -1.470 60.210 62.100 -0.701 0.000 0.966 172 T CB 1.680 70.320 68.868 -0.381 0.000 0.962 172 T HN 0.383 nan 8.240 nan 0.000 0.438 173 P HA 0.108 nan 4.420 nan 0.000 0.266 173 P C 0.884 178.075 177.300 -0.182 0.000 1.195 173 P CA -0.065 62.883 63.100 -0.255 0.000 0.768 173 P CB 0.456 32.158 31.700 0.004 0.000 0.838 174 M N 0.293 119.837 119.600 -0.093 0.000 2.552 174 M HA 0.068 4.528 4.480 -0.034 0.000 0.264 174 M C 0.659 176.945 176.300 -0.023 0.000 1.159 174 M CA 1.083 56.345 55.300 -0.063 0.000 1.176 174 M CB -0.425 32.153 32.600 -0.038 0.000 1.327 174 M HN -0.018 nan 8.290 nan 0.000 0.481 175 D N 1.866 122.270 120.400 0.007 0.000 2.149 175 D HA -0.052 4.568 4.640 -0.034 0.000 0.198 175 D C 1.085 177.390 176.300 0.008 0.000 0.990 175 D CA 1.443 55.453 54.000 0.016 0.000 0.839 175 D CB -0.011 40.812 40.800 0.037 0.000 0.948 175 D HN 0.647 nan 8.370 nan 0.000 0.460 176 c N -1.876 116.727 118.600 0.006 0.000 3.316 176 c HA 0.664 5.214 4.570 -0.034 0.000 0.360 176 c C -0.601 173.483 174.090 -0.009 0.000 1.560 176 c CA -1.427 54.903 56.329 0.001 0.000 1.229 176 c CB 0.857 43.375 42.510 0.012 0.000 1.823 176 c HN 0.002 nan 8.230 nan 0.000 0.440 177 I N 2.408 122.969 120.570 -0.014 0.000 2.330 177 I HA 0.421 4.571 4.170 -0.034 0.000 0.289 177 I C 0.368 176.468 176.117 -0.027 0.000 1.001 177 I CA 0.299 61.585 61.300 -0.023 0.000 1.193 177 I CB 1.575 39.559 38.000 -0.028 0.000 1.345 177 I HN 0.785 nan 8.210 nan 0.000 0.461 178 S N 7.871 123.561 115.700 -0.016 0.000 2.537 178 S HA 0.436 4.886 4.470 -0.034 0.000 0.275 178 S C -1.349 173.192 174.600 -0.098 0.000 1.272 178 S CA -1.218 56.963 58.200 -0.032 0.000 1.050 178 S CB 1.056 64.294 63.200 0.064 0.000 0.961 178 S HN 0.522 nan 8.310 nan 0.000 0.496 179 P HA 0.163 nan 4.420 nan 0.000 0.261 179 P C -0.688 176.435 177.300 -0.294 0.000 1.268 179 P CA 0.093 63.016 63.100 -0.294 0.000 0.833 179 P CB 0.020 31.503 31.700 -0.362 0.000 1.231 180 H N 1.219 120.311 119.070 0.038 0.000 2.685 180 H HA 0.329 4.865 4.556 -0.033 0.000 0.286 180 H C 0.043 175.438 175.328 0.112 0.000 1.102 180 H CA -0.415 55.663 56.048 0.050 0.000 1.254 180 H CB 0.808 30.593 29.762 0.038 0.000 1.397 180 H HN 0.045 nan 8.280 nan 0.000 0.473 181 K N 3.233 123.756 120.400 0.206 0.000 2.257 181 K HA 0.313 4.613 4.320 -0.034 0.000 0.270 181 K C -0.451 176.339 176.600 0.318 0.000 1.098 181 K CA -0.429 56.033 56.287 0.291 0.000 0.943 181 K CB 1.099 33.710 32.500 0.185 0.000 1.316 181 K HN 0.207 nan 8.250 nan 0.000 0.447 182 V N 2.302 122.410 119.914 0.323 0.000 2.370 182 V HA 0.397 4.497 4.120 -0.034 0.000 0.283 182 V C 0.064 176.131 176.094 -0.044 0.000 1.023 182 V CA -1.007 61.355 62.300 0.103 0.000 0.857 182 V CB 1.323 33.227 31.823 0.136 0.000 0.985 182 V HN 0.719 nan 8.190 nan 0.000 0.443 183 A N 6.567 129.029 122.820 -0.597 0.000 2.260 183 A HA 0.797 5.096 4.320 -0.034 0.000 0.314 183 A C -0.419 176.999 177.584 -0.277 0.000 1.257 183 A CA -0.438 51.155 52.037 -0.740 0.000 0.871 183 A CB 0.197 18.352 19.000 -1.409 0.000 1.166 183 A HN 0.811 nan 8.150 nan 0.000 0.522 184 I N 4.292 124.865 120.570 0.005 0.000 2.312 184 I HA 0.252 4.402 4.170 -0.034 0.000 0.290 184 I C -0.620 175.518 176.117 0.035 0.000 1.008 184 I CA -0.420 60.903 61.300 0.039 0.000 1.226 184 I CB 1.015 39.136 38.000 0.202 0.000 1.371 184 I HN 0.402 nan 8.210 nan 0.000 0.468 185 I N 7.700 128.231 120.570 -0.064 0.000 2.354 185 I HA 0.438 4.588 4.170 -0.034 0.000 0.292 185 I C -0.011 176.127 176.117 0.035 0.000 0.989 185 I CA -0.543 60.763 61.300 0.009 0.000 1.188 185 I CB 1.261 39.274 38.000 0.021 0.000 1.342 185 I HN 0.428 nan 8.210 nan 0.000 0.457 186 I N 7.984 128.550 120.570 -0.008 0.000 2.410 186 I HA 0.313 4.463 4.170 -0.034 0.000 0.286 186 I C -2.310 173.869 176.117 0.103 0.000 1.009 186 I CA -1.909 59.369 61.300 -0.037 0.000 1.111 186 I CB 2.371 40.201 38.000 -0.284 0.000 1.262 186 I HN 0.258 nan 8.210 nan 0.000 0.443 187 P HA 0.226 nan 4.420 nan 0.000 0.275 187 P C -1.141 176.424 177.300 0.443 0.000 1.227 187 P CA 0.060 63.328 63.100 0.281 0.000 0.781 187 P CB 1.013 32.879 31.700 0.277 0.000 0.906 188 F N 2.393 122.526 119.950 0.305 0.000 2.628 188 F HA 0.596 5.103 4.527 -0.033 0.000 0.309 188 F C -1.119 174.868 175.800 0.312 0.000 1.108 188 F CA -0.761 57.375 58.000 0.227 0.000 0.971 188 F CB 2.170 41.214 39.000 0.073 0.000 1.279 188 F HN 0.303 nan 8.300 nan 0.000 0.441 189 R N 4.961 125.166 120.500 -0.493 0.000 2.792 189 R HA 0.204 4.524 4.340 -0.034 0.000 0.285 189 R C -1.044 174.828 176.300 -0.712 0.000 1.207 189 R CA -0.370 55.511 56.100 -0.366 0.000 1.091 189 R CB 0.958 31.306 30.300 0.081 0.000 1.263 189 R HN 0.898 nan 8.270 nan 0.000 0.403 190 N N 2.345 120.648 118.700 -0.662 0.000 2.738 190 N HA -0.168 4.552 4.740 -0.034 0.000 0.249 190 N C -1.029 174.135 175.510 -0.576 0.000 1.047 190 N CA 0.828 53.606 53.050 -0.454 0.000 0.707 190 N CB -0.084 38.245 38.487 -0.262 0.000 0.937 190 N HN 0.644 nan 8.380 nan 0.000 0.545 191 R N 0.256 120.229 120.500 -0.878 0.000 2.734 191 R HA 0.165 4.484 4.340 -0.034 0.000 0.395 191 R C 1.026 177.294 176.300 -0.053 0.000 1.096 191 R CA -0.352 55.438 56.100 -0.517 0.000 1.071 191 R CB 0.468 30.482 30.300 -0.475 0.000 1.348 191 R HN 0.363 nan 8.270 nan 0.000 0.600 192 Q N 1.150 120.983 119.800 0.055 0.000 2.096 192 Q HA -0.139 4.180 4.340 -0.034 0.000 0.204 192 Q C 1.338 177.382 176.000 0.073 0.000 0.982 192 Q CA 1.822 57.735 55.803 0.182 0.000 0.850 192 Q CB 0.321 29.138 28.738 0.132 0.000 0.901 192 Q HN 0.133 nan 8.270 nan 0.000 0.422 193 E N -0.662 119.531 120.200 -0.012 0.000 2.110 193 E HA -0.179 4.151 4.350 -0.034 0.000 0.193 193 E C 1.986 178.678 176.600 0.154 0.000 0.988 193 E CA 1.155 57.560 56.400 0.008 0.000 0.804 193 E CB -0.337 29.354 29.700 -0.015 0.000 0.745 193 E HN 0.532 nan 8.360 nan 0.000 0.458 194 H N 0.565 119.681 119.070 0.076 0.000 2.353 194 H HA -0.011 4.524 4.556 -0.034 0.000 0.300 194 H C 2.271 177.721 175.328 0.203 0.000 1.090 194 H CA 0.592 56.715 56.048 0.125 0.000 1.327 194 H CB -0.586 29.195 29.762 0.031 0.000 1.383 194 H HN 0.091 nan 8.280 nan 0.000 0.508 195 L N 0.635 122.032 121.223 0.290 0.000 2.012 195 L HA -0.247 4.073 4.340 -0.034 0.000 0.210 195 L C 2.206 179.206 176.870 0.218 0.000 1.073 195 L CA 1.554 56.516 54.840 0.204 0.000 0.748 195 L CB -0.185 41.889 42.059 0.025 0.000 0.891 195 L HN 0.254 nan 8.230 nan 0.000 0.431 196 K N -0.978 119.492 120.400 0.117 0.000 2.044 196 K HA -0.254 4.046 4.320 -0.034 0.000 0.210 196 K C 1.967 178.650 176.600 0.138 0.000 1.049 196 K CA 2.068 58.383 56.287 0.047 0.000 0.927 196 K CB -0.431 31.996 32.500 -0.123 0.000 0.713 196 K HN 0.313 nan 8.250 nan 0.000 0.443 197 Y N -0.869 119.587 120.300 0.261 0.000 2.181 197 Y HA -0.285 4.245 4.550 -0.033 0.000 0.288 197 Y C 2.412 178.568 175.900 0.426 0.000 1.146 197 Y CA 1.052 59.377 58.100 0.374 0.000 1.164 197 Y CB -0.226 38.465 38.460 0.385 0.000 0.982 197 Y HN 0.262 nan 8.280 nan 0.000 0.515 198 W N 0.779 122.296 121.300 0.361 0.000 2.333 198 W HA -0.277 4.362 4.660 -0.034 0.000 0.316 198 W C 1.887 178.508 176.519 0.171 0.000 1.215 198 W CA 2.054 59.542 57.345 0.238 0.000 1.278 198 W CB -0.538 28.999 29.460 0.128 0.000 1.154 198 W HN -0.029 nan 8.180 nan 0.000 0.486 199 L N -0.817 120.700 121.223 0.490 0.000 2.046 199 L HA -0.265 4.055 4.340 -0.034 0.000 0.208 199 L C 2.463 179.455 176.870 0.204 0.000 1.077 199 L CA 1.668 56.730 54.840 0.371 0.000 0.747 199 L CB -1.468 40.842 42.059 0.418 0.000 0.896 199 L HN 0.091 nan 8.230 nan 0.000 0.432 200 Y N -0.114 120.215 120.300 0.049 0.000 2.151 200 Y HA -0.327 4.203 4.550 -0.034 0.000 0.284 200 Y C 2.220 177.983 175.900 -0.228 0.000 1.166 200 Y CA 1.530 59.564 58.100 -0.111 0.000 1.163 200 Y CB -0.525 37.813 38.460 -0.203 0.000 0.974 200 Y HN 0.103 nan 8.280 nan 0.000 0.511 201 Y N -1.821 118.335 120.300 -0.240 0.000 2.347 201 Y HA -0.076 4.454 4.550 -0.033 0.000 0.294 201 Y C 2.300 177.912 175.900 -0.480 0.000 1.117 201 Y CA 0.283 58.125 58.100 -0.430 0.000 1.184 201 Y CB -0.144 38.143 38.460 -0.288 0.000 1.047 201 Y HN 0.035 nan 8.280 nan 0.000 0.546 202 L N -0.449 120.463 121.223 -0.518 0.000 2.109 202 L HA -0.202 4.118 4.340 -0.034 0.000 0.207 202 L C 2.213 178.741 176.870 -0.570 0.000 1.086 202 L CA 1.773 56.140 54.840 -0.788 0.000 0.760 202 L CB -1.325 39.785 42.059 -1.582 0.000 0.910 202 L HN 0.402 nan 8.230 nan 0.000 0.437 203 H N -0.145 118.736 119.070 -0.315 0.000 2.352 203 H HA -0.100 4.436 4.556 -0.033 0.000 0.299 203 H C -0.333 174.874 175.328 -0.203 0.000 1.097 203 H CA 1.642 57.596 56.048 -0.158 0.000 1.311 203 H CB -1.181 28.580 29.762 -0.002 0.000 1.377 203 H HN 0.279 nan 8.280 nan 0.000 0.504 204 P HA -0.081 nan 4.420 nan 0.000 0.216 204 P C 1.840 179.028 177.300 -0.187 0.000 1.153 204 P CA 0.979 63.994 63.100 -0.142 0.000 0.844 204 P CB -0.040 31.565 31.700 -0.159 0.000 0.787 205 I N -1.240 119.179 120.570 -0.251 0.000 2.179 205 I HA -0.235 3.915 4.170 -0.034 0.000 0.242 205 I C 2.212 178.152 176.117 -0.294 0.000 1.088 205 I CA 1.448 62.583 61.300 -0.276 0.000 1.357 205 I CB -0.700 37.082 38.000 -0.365 0.000 1.051 205 I HN -0.117 nan 8.210 nan 0.000 0.409 206 L N -0.099 120.878 121.223 -0.409 0.000 2.083 206 L HA -0.235 4.085 4.340 -0.034 0.000 0.209 206 L C 2.576 179.334 176.870 -0.187 0.000 1.083 206 L CA 1.378 55.944 54.840 -0.457 0.000 0.752 206 L CB -0.569 40.884 42.059 -1.010 0.000 0.899 206 L HN 0.311 nan 8.230 nan 0.000 0.433 207 Q N -0.511 119.183 119.800 -0.176 0.000 2.123 207 Q HA -0.168 4.151 4.340 -0.034 0.000 0.199 207 Q C 2.336 178.290 176.000 -0.078 0.000 0.966 207 Q CA 1.066 56.721 55.803 -0.247 0.000 0.845 207 Q CB -0.021 28.402 28.738 -0.525 0.000 0.907 207 Q HN 0.314 nan 8.270 nan 0.000 0.439 208 R N 0.626 121.068 120.500 -0.097 0.000 2.120 208 R HA -0.127 4.193 4.340 -0.034 0.000 0.234 208 R C 1.744 178.027 176.300 -0.028 0.000 1.123 208 R CA 1.264 57.328 56.100 -0.060 0.000 0.975 208 R CB 0.131 30.377 30.300 -0.091 0.000 0.866 208 R HN 0.294 nan 8.270 nan 0.000 0.446 209 Q N 0.220 119.999 119.800 -0.034 0.000 2.482 209 Q HA -0.048 4.272 4.340 -0.034 0.000 0.209 209 Q C -0.426 175.631 176.000 0.095 0.000 0.961 209 Q CA 0.204 56.009 55.803 0.004 0.000 0.945 209 Q CB 0.406 29.129 28.738 -0.026 0.000 1.012 209 Q HN 0.304 nan 8.270 nan 0.000 0.515 210 Q N 0.244 120.133 119.800 0.149 0.000 2.451 210 Q HA -0.194 4.126 4.340 -0.034 0.000 0.305 210 Q C -1.027 175.145 176.000 0.288 0.000 1.345 210 Q CA 0.322 56.266 55.803 0.235 0.000 0.854 210 Q CB -1.908 26.923 28.738 0.155 0.000 1.162 210 Q HN 0.406 nan 8.270 nan 0.000 0.440 211 L N -0.207 121.247 121.223 0.384 0.000 2.334 211 L HA 0.470 4.790 4.340 -0.034 0.000 0.275 211 L C 0.410 177.583 176.870 0.505 0.000 1.036 211 L CA -0.954 54.137 54.840 0.419 0.000 0.807 211 L CB 1.009 43.294 42.059 0.375 0.000 1.231 211 L HN -0.042 nan 8.230 nan 0.000 0.438 212 D N 2.161 122.761 120.400 0.333 0.000 2.468 212 D HA 0.238 4.858 4.640 -0.034 0.000 0.218 212 D C -0.985 175.498 176.300 0.305 0.000 1.155 212 D CA -0.077 54.035 54.000 0.187 0.000 0.924 212 D CB 0.036 40.922 40.800 0.142 0.000 1.029 212 D HN 0.316 nan 8.370 nan 0.000 0.515 213 Y N 0.579 121.021 120.300 0.236 0.000 2.630 213 Y HA 0.865 5.395 4.550 -0.033 0.000 0.337 213 Y C -0.175 175.878 175.900 0.256 0.000 1.051 213 Y CA -1.503 56.754 58.100 0.261 0.000 1.121 213 Y CB 1.393 39.985 38.460 0.220 0.000 1.299 213 Y HN 0.171 nan 8.280 nan 0.000 0.498 214 G N 2.075 111.149 108.800 0.456 0.000 2.701 214 G HA2 0.597 4.537 3.960 -0.034 0.000 0.300 214 G HA3 0.597 4.537 3.960 -0.034 0.000 0.300 214 G C -1.917 173.150 174.900 0.279 0.000 1.410 214 G CA -0.904 44.384 45.100 0.314 0.000 1.014 214 G HN 0.538 nan 8.290 nan 0.000 0.509 215 I N 1.440 122.072 120.570 0.102 0.000 2.359 215 I HA 0.405 4.555 4.170 -0.034 0.000 0.294 215 I C -1.044 174.936 176.117 -0.228 0.000 0.987 215 I CA -1.250 60.102 61.300 0.087 0.000 1.225 215 I CB 0.948 39.092 38.000 0.240 0.000 1.366 215 I HN 0.374 nan 8.210 nan 0.000 0.466 216 Y N 4.663 124.978 120.300 0.026 0.000 2.329 216 Y HA 0.412 4.942 4.550 -0.034 0.000 0.328 216 Y C -0.053 175.814 175.900 -0.054 0.000 0.992 216 Y CA -0.889 57.223 58.100 0.020 0.000 1.151 216 Y CB 1.977 40.441 38.460 0.007 0.000 1.150 216 Y HN 0.177 nan 8.280 nan 0.000 0.450 217 V N 5.673 125.619 119.914 0.053 0.000 2.318 217 V HA 0.280 4.380 4.120 -0.034 0.000 0.271 217 V C -0.175 175.931 176.094 0.021 0.000 1.030 217 V CA -0.620 61.620 62.300 -0.099 0.000 0.844 217 V CB 0.539 32.127 31.823 -0.393 0.000 1.015 217 V HN 0.500 nan 8.190 nan 0.000 0.460 218 I N 4.483 125.107 120.570 0.090 0.000 2.281 218 I HA 0.262 4.412 4.170 -0.034 0.000 0.293 218 I C 0.324 176.560 176.117 0.198 0.000 1.085 218 I CA -0.159 61.212 61.300 0.119 0.000 1.257 218 I CB 0.365 38.415 38.000 0.082 0.000 1.430 218 I HN 0.571 nan 8.210 nan 0.000 0.489 219 N N 5.775 124.603 118.700 0.214 0.000 2.419 219 N HA 0.085 4.804 4.740 -0.034 0.000 0.264 219 N C -0.274 175.394 175.510 0.264 0.000 1.031 219 N CA -0.243 53.025 53.050 0.363 0.000 0.951 219 N CB 1.008 39.712 38.487 0.361 0.000 1.101 219 N HN 0.520 nan 8.380 nan 0.000 0.488 220 Q N 2.900 122.868 119.800 0.279 0.000 2.307 220 Q HA 0.434 4.754 4.340 -0.034 0.000 0.259 220 Q C -0.569 175.552 176.000 0.202 0.000 0.998 220 Q CA -0.735 55.183 55.803 0.193 0.000 0.923 220 Q CB 0.585 29.413 28.738 0.150 0.000 1.196 220 Q HN 0.744 nan 8.270 nan 0.000 0.416 221 A N 3.404 126.324 122.820 0.167 0.000 2.332 221 A HA 0.700 5.000 4.320 -0.034 0.000 0.258 221 A C 0.560 178.228 177.584 0.139 0.000 1.087 221 A CA 0.545 52.671 52.037 0.149 0.000 0.802 221 A CB 0.053 19.133 19.000 0.132 0.000 1.042 221 A HN 1.158 nan 8.150 nan 0.000 0.489 222 G N 0.045 108.915 108.800 0.118 0.000 2.760 222 G HA2 -0.042 3.898 3.960 -0.034 0.000 0.246 222 G HA3 -0.042 3.898 3.960 -0.034 0.000 0.246 222 G C -0.234 174.732 174.900 0.110 0.000 1.359 222 G CA 0.116 45.278 45.100 0.104 0.000 0.861 222 G HN 0.814 nan 8.290 nan 0.000 0.541 223 E N 0.001 120.258 120.200 0.094 0.000 2.887 223 E HA 0.313 4.643 4.350 -0.034 0.000 0.206 223 E C 0.723 177.383 176.600 0.100 0.000 0.983 223 E CA 0.314 56.770 56.400 0.093 0.000 1.141 223 E CB 0.601 30.339 29.700 0.064 0.000 1.061 223 E HN 0.488 nan 8.360 nan 0.000 0.468 224 S N 0.759 116.528 115.700 0.116 0.000 2.661 224 S HA 0.315 4.765 4.470 -0.034 0.000 0.265 224 S C 0.753 175.468 174.600 0.192 0.000 1.225 224 S CA -0.676 57.590 58.200 0.109 0.000 0.986 224 S CB 0.607 63.850 63.200 0.071 0.000 1.008 224 S HN 0.157 nan 8.310 nan 0.000 0.565 225 M N 1.703 121.425 119.600 0.204 0.000 2.240 225 M HA 0.094 4.554 4.480 -0.034 0.000 0.346 225 M C -0.268 176.304 176.300 0.454 0.000 1.236 225 M CA -0.002 55.493 55.300 0.326 0.000 0.986 225 M CB -0.991 31.828 32.600 0.365 0.000 1.786 225 M HN 0.572 nan 8.290 nan 0.000 0.457 226 F N 4.104 124.193 119.950 0.233 0.000 2.471 226 F HA 0.124 4.631 4.527 -0.035 0.000 0.353 226 F C 0.784 176.668 175.800 0.139 0.000 1.113 226 F CA 0.208 58.312 58.000 0.172 0.000 1.262 226 F CB 0.356 39.425 39.000 0.115 0.000 1.146 226 F HN 0.534 nan 8.300 nan 0.000 0.578 227 N N 5.547 123.888 118.700 -0.598 0.000 2.790 227 N HA 0.134 4.854 4.740 -0.034 0.000 0.256 227 N C 0.973 176.088 175.510 -0.658 0.000 1.409 227 N CA -0.264 52.435 53.050 -0.585 0.000 0.799 227 N CB 0.306 38.303 38.487 -0.815 0.000 1.170 227 N HN 0.873 nan 8.380 nan 0.000 0.507 228 R N 1.844 122.071 120.500 -0.454 0.000 2.115 228 R HA -0.198 4.122 4.340 -0.034 0.000 0.239 228 R C 1.543 177.740 176.300 -0.172 0.000 1.133 228 R CA 2.365 58.335 56.100 -0.216 0.000 0.935 228 R CB -0.115 30.216 30.300 0.051 0.000 0.853 228 R HN 0.432 nan 8.270 nan 0.000 0.433 229 A N 0.821 123.528 122.820 -0.189 0.000 1.933 229 A HA -0.193 4.107 4.320 -0.034 0.000 0.218 229 A C 2.130 179.671 177.584 -0.071 0.000 1.175 229 A CA 1.677 53.643 52.037 -0.118 0.000 0.628 229 A CB -0.493 18.394 19.000 -0.190 0.000 0.814 229 A HN 0.450 nan 8.150 nan 0.000 0.444 230 K N -0.318 119.962 120.400 -0.201 0.000 2.057 230 K HA -0.048 4.252 4.320 -0.034 0.000 0.207 230 K C 1.822 178.331 176.600 -0.151 0.000 1.049 230 K CA 1.290 57.465 56.287 -0.187 0.000 0.931 230 K CB -0.308 32.008 32.500 -0.307 0.000 0.714 230 K HN 0.488 nan 8.250 nan 0.000 0.440 231 L N 0.954 122.066 121.223 -0.184 0.000 2.131 231 L HA -0.194 4.126 4.340 -0.034 0.000 0.210 231 L C 2.253 179.112 176.870 -0.018 0.000 1.092 231 L CA 0.885 55.647 54.840 -0.129 0.000 0.759 231 L CB -0.357 41.612 42.059 -0.149 0.000 0.903 231 L HN 0.216 nan 8.230 nan 0.000 0.435 232 L N -0.610 120.650 121.223 0.063 0.000 2.056 232 L HA -0.172 4.148 4.340 -0.034 0.000 0.207 232 L C 2.360 179.329 176.870 0.165 0.000 1.078 232 L CA 0.869 55.847 54.840 0.229 0.000 0.749 232 L CB -0.635 41.624 42.059 0.333 0.000 0.901 232 L HN 0.322 nan 8.230 nan 0.000 0.433 233 N N -0.041 118.702 118.700 0.070 0.000 2.120 233 N HA -0.151 4.568 4.740 -0.034 0.000 0.188 233 N C 1.915 177.439 175.510 0.023 0.000 1.024 233 N CA 1.166 54.250 53.050 0.057 0.000 0.852 233 N CB -0.478 38.017 38.487 0.014 0.000 1.003 233 N HN 0.073 nan 8.380 nan 0.000 0.424 234 V N 0.921 120.757 119.914 -0.131 0.000 2.287 234 V HA -0.199 3.901 4.120 -0.034 0.000 0.248 234 V C 2.418 178.424 176.094 -0.148 0.000 1.053 234 V CA 2.106 64.199 62.300 -0.345 0.000 1.027 234 V CB -1.259 30.238 31.823 -0.545 0.000 0.646 234 V HN 0.368 nan 8.190 nan 0.000 0.447 235 G N -0.895 107.873 108.800 -0.052 0.000 2.476 235 G HA2 -0.353 3.587 3.960 -0.034 0.000 0.218 235 G HA3 -0.353 3.587 3.960 -0.034 0.000 0.218 235 G C 1.557 176.392 174.900 -0.109 0.000 1.164 235 G CA 1.184 46.257 45.100 -0.045 0.000 0.768 235 G HN 0.508 nan 8.290 nan 0.000 0.560 236 F N 1.659 121.459 119.950 -0.250 0.000 2.069 236 F HA -0.044 4.463 4.527 -0.033 0.000 0.298 236 F C 2.735 178.375 175.800 -0.265 0.000 1.113 236 F CA 2.123 59.832 58.000 -0.486 0.000 1.214 236 F CB -0.114 38.374 39.000 -0.852 0.000 0.978 236 F HN -0.019 nan 8.300 nan 0.000 0.474 237 K N 0.068 120.462 120.400 -0.011 0.000 2.009 237 K HA -0.189 4.111 4.320 -0.034 0.000 0.210 237 K C 1.974 178.542 176.600 -0.053 0.000 1.049 237 K CA 1.786 58.069 56.287 -0.006 0.000 0.929 237 K CB -0.468 32.156 32.500 0.206 0.000 0.714 237 K HN 0.352 nan 8.250 nan 0.000 0.440 238 E N 0.486 120.670 120.200 -0.027 0.000 2.106 238 E HA -0.133 4.197 4.350 -0.034 0.000 0.192 238 E C 2.022 178.564 176.600 -0.096 0.000 0.984 238 E CA 0.973 57.373 56.400 -0.001 0.000 0.806 238 E CB -0.199 29.524 29.700 0.039 0.000 0.750 238 E HN 0.293 nan 8.360 nan 0.000 0.458 239 A N 1.120 123.745 122.820 -0.325 0.000 1.933 239 A HA -0.154 4.146 4.320 -0.034 0.000 0.218 239 A C 2.148 179.783 177.584 0.084 0.000 1.175 239 A CA 1.036 52.792 52.037 -0.468 0.000 0.628 239 A CB -0.497 18.031 19.000 -0.786 0.000 0.814 239 A HN 0.150 nan 8.150 nan 0.000 0.444 240 L N -0.206 121.016 121.223 -0.001 0.000 2.353 240 L HA -0.115 4.205 4.340 -0.034 0.000 0.220 240 L C 2.140 179.032 176.870 0.036 0.000 1.133 240 L CA 1.618 56.474 54.840 0.027 0.000 0.798 240 L CB -0.484 41.477 42.059 -0.164 0.000 0.922 240 L HN 0.357 nan 8.230 nan 0.000 0.445 241 K N -0.896 119.537 120.400 0.055 0.000 2.296 241 K HA -0.064 4.235 4.320 -0.034 0.000 0.200 241 K C 1.157 177.816 176.600 0.099 0.000 1.048 241 K CA 0.809 57.136 56.287 0.068 0.000 0.966 241 K CB 0.084 32.632 32.500 0.080 0.000 0.754 241 K HN 0.261 nan 8.250 nan 0.000 0.466 242 D N -1.142 119.359 120.400 0.169 0.000 2.277 242 D HA 0.010 4.630 4.640 -0.034 0.000 0.209 242 D C -0.267 176.136 176.300 0.172 0.000 0.970 242 D CA 0.849 54.968 54.000 0.199 0.000 0.874 242 D CB 0.366 41.378 40.800 0.352 0.000 0.982 242 D HN -0.004 nan 8.370 nan 0.000 0.504 243 Y N -0.272 119.938 120.300 -0.150 0.000 2.677 243 Y HA 0.192 4.721 4.550 -0.034 0.000 0.334 243 Y C -1.422 174.215 175.900 -0.439 0.000 1.196 243 Y CA -1.304 56.550 58.100 -0.409 0.000 1.059 243 Y CB 1.448 39.438 38.460 -0.783 0.000 1.315 243 Y HN -0.375 nan 8.280 nan 0.000 0.455 244 D N 2.292 122.148 120.400 -0.908 0.000 2.885 244 D HA 0.107 4.727 4.640 -0.034 0.000 0.234 244 D C -0.922 175.054 176.300 -0.540 0.000 1.129 244 D CA 0.408 54.038 54.000 -0.616 0.000 0.991 244 D CB -1.102 39.360 40.800 -0.564 0.000 1.137 244 D HN 0.356 nan 8.370 nan 0.000 0.459 245 Y N 0.859 121.036 120.300 -0.205 0.000 2.610 245 Y HA 0.002 4.532 4.550 -0.033 0.000 0.332 245 Y C 1.741 177.509 175.900 -0.219 0.000 1.201 245 Y CA -0.234 57.731 58.100 -0.224 0.000 1.465 245 Y CB 0.517 38.727 38.460 -0.416 0.000 1.283 245 Y HN 0.228 nan 8.280 nan 0.000 0.563 246 N N 0.434 119.117 118.700 -0.028 0.000 2.171 246 N HA 0.133 4.853 4.740 -0.034 0.000 0.212 246 N C -0.910 174.614 175.510 0.024 0.000 1.184 246 N CA -0.203 52.874 53.050 0.044 0.000 0.888 246 N CB 0.575 39.094 38.487 0.054 0.000 1.038 246 N HN 0.389 nan 8.380 nan 0.000 0.517 247 c N 0.263 118.707 118.600 -0.260 0.000 2.880 247 c HA 0.747 5.297 4.570 -0.034 0.000 0.320 247 c C -2.053 171.636 174.090 -0.668 0.000 1.176 247 c CA -1.027 55.188 56.329 -0.190 0.000 1.390 247 c CB -0.174 42.326 42.510 -0.017 0.000 1.846 247 c HN 0.256 nan 8.230 nan 0.000 0.478 248 F N 4.600 124.508 119.950 -0.070 0.000 2.536 248 F HA 0.569 5.076 4.527 -0.034 0.000 0.322 248 F C 0.027 175.533 175.800 -0.490 0.000 1.144 248 F CA -0.760 57.011 58.000 -0.382 0.000 0.924 248 F CB 1.897 40.563 39.000 -0.556 0.000 1.181 248 F HN 0.328 nan 8.300 nan 0.000 0.438 249 V N 4.307 124.013 119.914 -0.346 0.000 2.370 249 V HA 0.366 4.465 4.120 -0.034 0.000 0.279 249 V C -0.606 175.274 176.094 -0.356 0.000 1.029 249 V CA -0.756 61.409 62.300 -0.225 0.000 0.870 249 V CB 1.024 32.806 31.823 -0.069 0.000 0.984 249 V HN 0.468 nan 8.190 nan 0.000 0.451 250 F N 3.225 123.246 119.950 0.118 0.000 2.411 250 F HA 0.629 5.137 4.527 -0.033 0.000 0.352 250 F C 0.508 176.340 175.800 0.053 0.000 1.123 250 F CA -0.185 57.887 58.000 0.120 0.000 1.044 250 F CB 1.863 40.991 39.000 0.214 0.000 1.135 250 F HN 0.427 nan 8.300 nan 0.000 0.461 251 S N 2.385 118.196 115.700 0.185 0.000 2.571 251 S HA 0.398 4.848 4.470 -0.034 0.000 0.284 251 S C -1.051 173.614 174.600 0.108 0.000 1.128 251 S CA -0.964 57.332 58.200 0.159 0.000 0.970 251 S CB 0.808 64.176 63.200 0.279 0.000 1.039 251 S HN 0.490 nan 8.310 nan 0.000 0.485 252 D N 2.572 123.049 120.400 0.129 0.000 2.423 252 D HA 0.015 4.635 4.640 -0.034 0.000 0.238 252 D C 1.367 177.712 176.300 0.075 0.000 1.142 252 D CA -0.020 54.046 54.000 0.110 0.000 0.884 252 D CB 1.231 42.108 40.800 0.129 0.000 1.199 252 D HN 0.309 nan 8.370 nan 0.000 0.438 253 V N 1.574 121.504 119.914 0.028 0.000 2.913 253 V HA -0.196 3.904 4.120 -0.034 0.000 0.260 253 V C 0.857 177.042 176.094 0.151 0.000 1.098 253 V CA 1.872 64.161 62.300 -0.017 0.000 1.121 253 V CB -0.305 31.573 31.823 0.091 0.000 0.714 253 V HN 0.543 nan 8.190 nan 0.000 0.487 254 D N -1.196 119.267 120.400 0.105 0.000 2.402 254 D HA 0.146 4.766 4.640 -0.034 0.000 0.216 254 D C 0.186 176.521 176.300 0.059 0.000 1.128 254 D CA -0.116 53.870 54.000 -0.022 0.000 0.833 254 D CB -0.304 40.333 40.800 -0.272 0.000 0.971 254 D HN 0.426 nan 8.370 nan 0.000 0.503 255 L N 0.984 122.346 121.223 0.230 0.000 2.296 255 L HA 0.441 4.760 4.340 -0.034 0.000 0.286 255 L C -0.499 176.513 176.870 0.236 0.000 1.023 255 L CA -0.814 54.153 54.840 0.211 0.000 0.812 255 L CB 1.805 43.991 42.059 0.212 0.000 1.223 255 L HN -0.065 nan 8.230 nan 0.000 0.421 256 I N 5.018 125.671 120.570 0.139 0.000 2.436 256 I HA 0.388 4.538 4.170 -0.034 0.000 0.289 256 I C -2.316 173.798 176.117 -0.005 0.000 1.010 256 I CA -2.191 59.119 61.300 0.017 0.000 1.098 256 I CB 2.034 40.012 38.000 -0.038 0.000 1.266 256 I HN 0.303 nan 8.210 nan 0.000 0.434 257 P HA 0.312 nan 4.420 nan 0.000 0.280 257 P C -0.056 177.199 177.300 -0.074 0.000 1.244 257 P CA -0.441 62.665 63.100 0.009 0.000 0.784 257 P CB 1.267 33.013 31.700 0.077 0.000 0.913 258 M N 1.199 120.777 119.600 -0.036 0.000 2.494 258 M HA 0.124 4.584 4.480 -0.034 0.000 0.232 258 M C 0.554 176.823 176.300 -0.051 0.000 1.137 258 M CA 0.507 55.765 55.300 -0.070 0.000 1.012 258 M CB -0.140 32.437 32.600 -0.039 0.000 1.567 258 M HN 0.301 nan 8.290 nan 0.000 0.486 259 N N 0.885 119.574 118.700 -0.019 0.000 2.572 259 N HA 0.032 4.751 4.740 -0.034 0.000 0.287 259 N C -0.732 174.806 175.510 0.047 0.000 1.136 259 N CA -0.114 52.949 53.050 0.022 0.000 0.900 259 N CB 1.083 39.590 38.487 0.033 0.000 1.484 259 N HN 0.075 nan 8.380 nan 0.000 0.526 260 D N 1.497 121.906 120.400 0.016 0.000 2.403 260 D HA -0.113 4.507 4.640 -0.034 0.000 0.227 260 D C 0.675 176.960 176.300 -0.026 0.000 0.995 260 D CA 0.993 54.970 54.000 -0.038 0.000 0.928 260 D CB -0.123 40.616 40.800 -0.102 0.000 0.887 260 D HN 0.553 nan 8.370 nan 0.000 0.529 261 H N -0.543 118.530 119.070 0.005 0.000 2.529 261 H HA 0.103 4.639 4.556 -0.034 0.000 0.277 261 H C 0.417 175.780 175.328 0.059 0.000 0.999 261 H CA 0.538 56.604 56.048 0.030 0.000 1.256 261 H CB -0.122 29.651 29.762 0.019 0.000 1.402 261 H HN 0.015 nan 8.280 nan 0.000 0.566 262 N N 1.711 120.508 118.700 0.163 0.000 2.549 262 N HA -0.041 4.679 4.740 -0.034 0.000 0.267 262 N C -0.872 174.767 175.510 0.214 0.000 1.182 262 N CA 0.046 53.185 53.050 0.149 0.000 1.019 262 N CB -0.152 38.410 38.487 0.126 0.000 1.380 262 N HN 0.093 nan 8.380 nan 0.000 0.505 263 T N 3.481 118.168 114.554 0.221 0.000 2.888 263 T HA 0.002 4.332 4.350 -0.034 0.000 0.301 263 T C 0.290 175.178 174.700 0.314 0.000 1.001 263 T CA 0.184 62.427 62.100 0.239 0.000 1.147 263 T CB 0.202 69.185 68.868 0.192 0.000 0.931 263 T HN 0.231 nan 8.240 nan 0.000 0.541 264 Y N 4.644 124.950 120.300 0.010 0.000 2.735 264 Y HA 0.311 4.841 4.550 -0.033 0.000 0.354 264 Y C 1.002 176.899 175.900 -0.004 0.000 1.288 264 Y CA -1.012 57.093 58.100 0.009 0.000 1.836 264 Y CB -0.841 37.590 38.460 -0.048 0.000 1.920 264 Y HN 0.612 nan 8.280 nan 0.000 0.438 265 R N -1.712 118.843 120.500 0.090 0.000 2.870 265 R HA 0.801 5.120 4.340 -0.034 0.000 0.262 265 R C -1.456 174.860 176.300 0.026 0.000 1.112 265 R CA -0.717 55.344 56.100 -0.065 0.000 0.976 265 R CB 0.215 30.247 30.300 -0.447 0.000 1.261 265 R HN 0.084 nan 8.270 nan 0.000 0.453 266 c N 0.168 118.734 118.600 -0.056 0.000 2.351 266 c HA 0.764 5.314 4.570 -0.034 0.000 0.359 266 c C -0.564 173.492 174.090 -0.058 0.000 1.193 266 c CA -0.223 56.184 56.329 0.130 0.000 2.270 266 c CB 0.053 42.662 42.510 0.165 0.000 2.369 266 c HN 0.558 nan 8.230 nan 0.000 0.553 267 F N -0.171 119.833 119.950 0.091 0.000 2.740 267 F HA 0.348 4.856 4.527 -0.032 0.000 0.357 267 F C 1.522 177.385 175.800 0.105 0.000 1.141 267 F CA -0.705 57.349 58.000 0.090 0.000 1.044 267 F CB 0.380 39.426 39.000 0.077 0.000 1.430 267 F HN 0.471 nan 8.300 nan 0.000 0.518 268 S N -0.709 115.165 115.700 0.290 0.000 2.442 268 S HA -0.060 4.390 4.470 -0.034 0.000 0.236 268 S C 0.266 174.970 174.600 0.174 0.000 1.007 268 S CA 0.884 59.198 58.200 0.189 0.000 0.965 268 S CB -0.277 63.016 63.200 0.155 0.000 0.773 268 S HN 0.346 nan 8.310 nan 0.000 0.504 269 Q N -0.212 119.710 119.800 0.203 0.000 2.423 269 Q HA 0.438 4.758 4.340 -0.034 0.000 0.278 269 Q C -3.030 173.088 176.000 0.196 0.000 1.097 269 Q CA -2.685 53.211 55.803 0.153 0.000 0.809 269 Q CB 1.001 29.802 28.738 0.105 0.000 1.391 269 Q HN -0.055 nan 8.270 nan 0.000 0.428 270 P HA -0.026 nan 4.420 nan 0.000 0.263 270 P C -0.473 177.006 177.300 0.299 0.000 1.175 270 P CA 0.321 63.580 63.100 0.264 0.000 0.761 270 P CB 0.440 32.233 31.700 0.156 0.000 0.794 271 R N 2.655 123.358 120.500 0.338 0.000 2.338 271 R HA 0.294 4.614 4.340 -0.034 0.000 0.317 271 R C -0.751 175.670 176.300 0.201 0.000 0.968 271 R CA -0.413 55.803 56.100 0.194 0.000 0.849 271 R CB 0.278 30.645 30.300 0.110 0.000 1.128 271 R HN 0.535 nan 8.270 nan 0.000 0.448 272 H N 5.851 124.943 119.070 0.037 0.000 2.556 272 H HA 0.255 4.791 4.556 -0.033 0.000 0.310 272 H C 0.346 175.590 175.328 -0.140 0.000 1.057 272 H CA -0.364 55.602 56.048 -0.135 0.000 1.264 272 H CB 0.969 30.731 29.762 -0.000 0.000 1.404 272 H HN 0.687 nan 8.280 nan 0.000 0.462 273 I N 2.952 123.289 120.570 -0.387 0.000 2.429 273 I HA -0.134 4.016 4.170 -0.034 0.000 0.247 273 I C 1.225 177.123 176.117 -0.365 0.000 1.099 273 I CA 0.443 61.533 61.300 -0.351 0.000 1.422 273 I CB 0.080 37.863 38.000 -0.362 0.000 1.112 273 I HN 0.484 nan 8.210 nan 0.000 0.430 274 S N 1.646 117.086 115.700 -0.433 0.000 4.139 274 S HA 0.129 4.579 4.470 -0.034 0.000 0.215 274 S C 0.999 175.428 174.600 -0.286 0.000 1.390 274 S CA -0.348 57.722 58.200 -0.217 0.000 0.885 274 S CB 0.090 63.271 63.200 -0.031 0.000 1.560 274 S HN 0.299 nan 8.310 nan 0.000 0.449 275 V N 0.491 120.256 119.914 -0.247 0.000 2.535 275 V HA 0.460 4.560 4.120 -0.034 0.000 0.246 275 V C 0.885 177.005 176.094 0.044 0.000 1.045 275 V CA 0.979 63.210 62.300 -0.114 0.000 1.058 275 V CB -0.525 31.252 31.823 -0.076 0.000 0.689 275 V HN 0.866 nan 8.190 nan 0.000 0.461 276 A N 1.362 124.233 122.820 0.084 0.000 2.664 276 A HA 0.755 5.055 4.320 -0.034 0.000 0.338 276 A C -0.229 177.486 177.584 0.218 0.000 1.280 276 A CA -0.509 51.634 52.037 0.178 0.000 0.809 276 A CB -0.019 19.111 19.000 0.217 0.000 1.114 276 A HN 0.528 nan 8.150 nan 0.000 0.479 277 M N 1.855 121.531 119.600 0.127 0.000 2.180 277 M HA 0.158 4.617 4.480 -0.034 0.000 0.358 277 M C 1.028 177.096 176.300 -0.386 0.000 1.233 277 M CA -0.534 54.755 55.300 -0.017 0.000 1.114 277 M CB 1.146 33.807 32.600 0.102 0.000 1.594 277 M HN 0.764 nan 8.290 nan 0.000 0.467 278 D N 2.358 122.304 120.400 -0.756 0.000 2.228 278 D HA -0.239 4.381 4.640 -0.034 0.000 0.203 278 D C 1.476 177.405 176.300 -0.618 0.000 0.988 278 D CA 1.511 54.775 54.000 -1.227 0.000 0.864 278 D CB -0.304 39.983 40.800 -0.855 0.000 0.928 278 D HN 0.662 nan 8.370 nan 0.000 0.469 279 K N -0.089 120.033 120.400 -0.462 0.000 2.097 279 K HA -0.104 4.195 4.320 -0.034 0.000 0.205 279 K C 0.862 177.130 176.600 -0.553 0.000 1.050 279 K CA 0.733 56.716 56.287 -0.505 0.000 0.938 279 K CB -0.275 31.852 32.500 -0.622 0.000 0.718 279 K HN 0.203 nan 8.250 nan 0.000 0.442 280 F N 0.646 120.483 119.950 -0.188 0.000 2.730 280 F HA 0.276 4.784 4.527 -0.031 0.000 0.295 280 F C 0.883 176.603 175.800 -0.134 0.000 1.143 280 F CA 0.086 58.000 58.000 -0.143 0.000 1.367 280 F CB 0.945 39.853 39.000 -0.152 0.000 0.970 280 F HN 0.249 nan 8.300 nan 0.000 0.514 281 G N 0.040 108.781 108.800 -0.098 0.000 2.273 281 G HA2 -0.360 3.580 3.960 -0.034 0.000 0.280 281 G HA3 -0.360 3.580 3.960 -0.034 0.000 0.280 281 G C 0.345 175.290 174.900 0.075 0.000 1.047 281 G CA -0.005 45.063 45.100 -0.053 0.000 0.869 281 G HN 0.512 nan 8.290 nan 0.000 0.502 282 F N -1.551 118.428 119.950 0.049 0.000 3.091 282 F HA -0.237 4.269 4.527 -0.034 0.000 0.288 282 F C 1.044 176.865 175.800 0.035 0.000 0.907 282 F CA 1.438 59.459 58.000 0.035 0.000 1.028 282 F CB -1.777 37.227 39.000 0.007 0.000 1.022 282 F HN 1.232 nan 8.300 nan 0.000 0.665 283 S N -0.554 115.248 115.700 0.169 0.000 2.536 283 S HA 0.653 5.103 4.470 -0.034 0.000 0.271 283 S C -0.704 173.909 174.600 0.022 0.000 1.134 283 S CA -1.270 56.988 58.200 0.097 0.000 0.897 283 S CB 2.011 65.255 63.200 0.073 0.000 1.094 283 S HN 0.328 nan 8.310 nan 0.000 0.473 284 L N 4.377 125.592 121.223 -0.013 0.000 2.559 284 L HA 0.320 4.640 4.340 -0.034 0.000 0.274 284 L C -1.009 175.723 176.870 -0.231 0.000 1.205 284 L CA -1.052 53.725 54.840 -0.105 0.000 0.907 284 L CB 0.064 42.109 42.059 -0.024 0.000 1.153 284 L HN 0.651 nan 8.230 nan 0.000 0.490 285 P HA -0.113 nan 4.420 nan 0.000 0.218 285 P C -1.012 176.242 177.300 -0.076 0.000 1.149 285 P CA 1.241 64.065 63.100 -0.460 0.000 0.817 285 P CB -0.066 31.018 31.700 -1.028 0.000 0.785 286 Y N -6.729 113.426 120.300 -0.242 0.000 2.565 286 Y HA 0.377 4.914 4.550 -0.023 0.000 0.330 286 Y C 0.730 176.566 175.900 -0.106 0.000 1.150 286 Y CA -1.149 56.864 58.100 -0.146 0.000 1.055 286 Y CB 0.312 38.686 38.460 -0.144 0.000 1.337 286 Y HN -0.354 nan 8.280 nan 0.000 0.457 287 V N 1.641 121.571 119.914 0.027 0.000 2.688 287 V HA -0.233 3.867 4.120 -0.034 0.000 0.256 287 V C 1.029 177.021 176.094 -0.171 0.000 1.084 287 V CA 2.486 64.759 62.300 -0.044 0.000 1.103 287 V CB -0.369 31.452 31.823 -0.002 0.000 0.688 287 V HN 0.939 nan 8.190 nan 0.000 0.480 288 Q N -1.286 118.370 119.800 -0.241 0.000 2.320 288 Q HA 0.141 4.461 4.340 -0.034 0.000 0.201 288 Q C 0.158 175.656 176.000 -0.836 0.000 0.910 288 Q CA -0.115 55.197 55.803 -0.818 0.000 0.946 288 Q CB -0.048 28.267 28.738 -0.705 0.000 1.062 288 Q HN 0.756 nan 8.270 nan 0.000 0.503 289 Y N 0.080 119.772 120.300 -1.013 0.000 2.402 289 Y HA 0.132 4.661 4.550 -0.035 0.000 0.333 289 Y C -0.117 175.362 175.900 -0.700 0.000 1.076 289 Y CA -0.542 56.898 58.100 -1.100 0.000 1.299 289 Y CB 0.275 37.918 38.460 -1.361 0.000 1.197 289 Y HN 0.115 nan 8.280 nan 0.000 0.517 290 F N 4.841 124.083 119.950 -1.180 0.000 2.791 290 F HA 0.476 4.982 4.527 -0.035 0.000 0.316 290 F C 0.648 175.918 175.800 -0.882 0.000 1.134 290 F CA -0.501 56.865 58.000 -1.056 0.000 1.222 290 F CB -0.048 38.650 39.000 -0.503 0.000 1.034 290 F HN 0.597 nan 8.300 nan 0.000 0.516 291 G N -0.397 107.616 108.800 -1.313 0.000 2.547 291 G HA2 0.470 4.410 3.960 -0.034 0.000 0.291 291 G HA3 0.470 4.410 3.960 -0.034 0.000 0.291 291 G C 0.673 175.422 174.900 -0.253 0.000 1.211 291 G CA 0.187 44.833 45.100 -0.757 0.000 0.950 291 G HN 0.804 nan 8.290 nan 0.000 0.504 292 G N -1.637 107.129 108.800 -0.055 0.000 3.675 292 G HA2 -0.133 3.806 3.960 -0.034 0.000 0.275 292 G HA3 -0.133 3.806 3.960 -0.034 0.000 0.275 292 G C -0.175 174.739 174.900 0.024 0.000 1.648 292 G CA 0.410 45.558 45.100 0.080 0.000 1.093 292 G HN 1.670 nan 8.290 nan 0.000 0.617 293 V N 1.942 121.838 119.914 -0.031 0.000 2.525 293 V HA 0.743 4.843 4.120 -0.034 0.000 0.299 293 V C 0.162 176.146 176.094 -0.184 0.000 1.034 293 V CA 0.278 62.535 62.300 -0.073 0.000 0.863 293 V CB 1.407 33.180 31.823 -0.082 0.000 0.999 293 V HN 1.660 nan 8.190 nan 0.000 0.423 294 S N 3.133 118.751 115.700 -0.136 0.000 2.627 294 S HA 0.980 5.430 4.470 -0.034 0.000 0.283 294 S C -0.712 173.942 174.600 0.091 0.000 1.127 294 S CA -0.464 57.629 58.200 -0.179 0.000 0.863 294 S CB 2.440 65.254 63.200 -0.644 0.000 1.121 294 S HN 1.521 nan 8.310 nan 0.000 0.479 295 A N 1.525 124.449 122.820 0.174 0.000 2.375 295 A HA 0.756 5.056 4.320 -0.034 0.000 0.295 295 A C -1.140 176.692 177.584 0.412 0.000 1.066 295 A CA -0.731 51.459 52.037 0.254 0.000 0.722 295 A CB 0.749 19.835 19.000 0.143 0.000 1.206 295 A HN 0.840 nan 8.150 nan 0.000 0.435 296 L N 2.472 124.007 121.223 0.520 0.000 2.386 296 L HA 0.523 4.842 4.340 -0.034 0.000 0.271 296 L C 0.790 177.951 176.870 0.484 0.000 0.993 296 L CA -0.799 54.359 54.840 0.530 0.000 0.819 296 L CB 2.185 44.646 42.059 0.669 0.000 1.294 296 L HN 0.896 nan 8.230 nan 0.000 0.414 297 S N 1.262 117.194 115.700 0.386 0.000 2.596 297 S HA 0.070 4.520 4.470 -0.034 0.000 0.260 297 S C 0.986 175.875 174.600 0.481 0.000 1.336 297 S CA -0.321 58.095 58.200 0.360 0.000 0.993 297 S CB 1.372 64.728 63.200 0.260 0.000 0.923 297 S HN 0.792 nan 8.310 nan 0.000 0.567 298 K N 0.759 121.476 120.400 0.528 0.000 2.063 298 K HA -0.224 4.076 4.320 -0.034 0.000 0.208 298 K C 2.295 179.132 176.600 0.395 0.000 1.048 298 K CA 1.976 58.630 56.287 0.612 0.000 0.928 298 K CB -0.384 32.451 32.500 0.558 0.000 0.713 298 K HN 0.790 nan 8.250 nan 0.000 0.442 299 Q N 0.093 120.064 119.800 0.283 0.000 2.084 299 Q HA -0.201 4.119 4.340 -0.034 0.000 0.202 299 Q C 2.256 178.355 176.000 0.165 0.000 0.978 299 Q CA 1.628 57.546 55.803 0.192 0.000 0.844 299 Q CB -0.109 28.718 28.738 0.148 0.000 0.898 299 Q HN 0.433 nan 8.270 nan 0.000 0.426 300 Q N -0.010 119.911 119.800 0.201 0.000 2.084 300 Q HA -0.173 4.147 4.340 -0.034 0.000 0.202 300 Q C 1.835 177.917 176.000 0.137 0.000 0.978 300 Q CA 1.384 57.286 55.803 0.166 0.000 0.844 300 Q CB -0.200 28.669 28.738 0.218 0.000 0.898 300 Q HN 0.293 nan 8.270 nan 0.000 0.426 301 F N 0.651 120.609 119.950 0.014 0.000 2.102 301 F HA -0.217 4.290 4.527 -0.033 0.000 0.298 301 F C 1.758 177.387 175.800 -0.284 0.000 1.105 301 F CA 0.873 58.752 58.000 -0.202 0.000 1.239 301 F CB -0.049 38.725 39.000 -0.377 0.000 0.991 301 F HN 0.025 nan 8.300 nan 0.000 0.474 302 L N -0.190 121.027 121.223 -0.009 0.000 2.017 302 L HA -0.209 4.111 4.340 -0.034 0.000 0.208 302 L C 2.815 179.618 176.870 -0.111 0.000 1.073 302 L CA 2.042 56.845 54.840 -0.062 0.000 0.745 302 L CB -1.631 40.479 42.059 0.086 0.000 0.894 302 L HN 0.268 nan 8.230 nan 0.000 0.432 303 S N -0.381 115.286 115.700 -0.055 0.000 2.420 303 S HA -0.151 4.299 4.470 -0.034 0.000 0.237 303 S C 1.658 176.195 174.600 -0.104 0.000 1.023 303 S CA 1.426 59.594 58.200 -0.053 0.000 0.991 303 S CB -0.348 62.845 63.200 -0.012 0.000 0.792 303 S HN 0.515 nan 8.310 nan 0.000 0.488 304 I N -1.504 118.957 120.570 -0.182 0.000 3.904 304 I HA 0.371 4.520 4.170 -0.034 0.000 0.333 304 I C 0.529 176.484 176.117 -0.270 0.000 1.361 304 I CA 0.046 61.228 61.300 -0.198 0.000 1.116 304 I CB -0.771 37.114 38.000 -0.191 0.000 1.028 304 I HN 0.316 nan 8.210 nan 0.000 0.398 305 N N 2.057 120.576 118.700 -0.302 0.000 2.754 305 N HA -0.184 4.536 4.740 -0.034 0.000 0.248 305 N C 0.827 176.031 175.510 -0.510 0.000 1.093 305 N CA 0.275 53.141 53.050 -0.307 0.000 0.699 305 N CB -0.975 37.401 38.487 -0.186 0.000 1.016 305 N HN 0.939 nan 8.380 nan 0.000 0.552 306 G N -0.655 107.559 108.800 -0.976 0.000 2.601 306 G HA2 -0.319 3.621 3.960 -0.034 0.000 0.261 306 G HA3 -0.319 3.621 3.960 -0.034 0.000 0.261 306 G C -0.313 174.081 174.900 -0.844 0.000 1.289 306 G CA 0.300 44.345 45.100 -1.759 0.000 0.920 306 G HN 0.270 nan 8.290 nan 0.000 0.571 307 F N 2.426 121.990 119.950 -0.643 0.000 2.408 307 F HA 0.609 5.117 4.527 -0.032 0.000 0.325 307 F C -1.230 174.419 175.800 -0.251 0.000 1.082 307 F CA -2.388 55.383 58.000 -0.382 0.000 1.032 307 F CB 0.766 39.575 39.000 -0.318 0.000 1.259 307 F HN 0.332 nan 8.300 nan 0.000 0.503 308 P HA 0.123 nan 4.420 nan 0.000 0.271 308 P C -0.365 176.936 177.300 0.001 0.000 1.218 308 P CA -0.059 63.062 63.100 0.035 0.000 0.780 308 P CB 1.184 32.970 31.700 0.144 0.000 0.901 309 N N 1.592 120.284 118.700 -0.013 0.000 2.322 309 N HA 0.022 4.742 4.740 -0.034 0.000 0.181 309 N C 0.723 176.120 175.510 -0.189 0.000 1.088 309 N CA 0.408 53.398 53.050 -0.100 0.000 0.885 309 N CB -0.077 38.395 38.487 -0.025 0.000 1.013 309 N HN 0.505 nan 8.380 nan 0.000 0.472 310 N N -0.061 118.610 118.700 -0.048 0.000 2.434 310 N HA 0.009 4.729 4.740 -0.034 0.000 0.196 310 N C -0.722 174.670 175.510 -0.196 0.000 1.183 310 N CA 0.011 53.038 53.050 -0.039 0.000 0.849 310 N CB 0.111 38.609 38.487 0.018 0.000 0.992 310 N HN 0.128 nan 8.380 nan 0.000 0.460 311 Y N 0.340 120.427 120.300 -0.354 0.000 2.594 311 Y HA 0.218 4.747 4.550 -0.036 0.000 0.342 311 Y C -0.624 175.044 175.900 -0.388 0.000 1.010 311 Y CA -0.995 56.953 58.100 -0.253 0.000 1.270 311 Y CB -0.111 38.222 38.460 -0.211 0.000 1.125 311 Y HN 0.015 nan 8.280 nan 0.000 0.513 312 W N 2.564 123.907 121.300 0.072 0.000 2.417 312 W HA 0.579 5.218 4.660 -0.034 0.000 0.317 312 W C 0.614 177.204 176.519 0.118 0.000 1.121 312 W CA -0.010 57.382 57.345 0.077 0.000 1.208 312 W CB 1.196 30.682 29.460 0.043 0.000 1.253 312 W HN 0.846 nan 8.180 nan 0.000 0.533 313 G N 1.782 110.796 108.800 0.356 0.000 2.796 313 G HA2 -0.283 3.656 3.960 -0.034 0.000 0.571 313 G HA3 -0.283 3.656 3.960 -0.034 0.000 0.571 313 G C -1.178 173.919 174.900 0.328 0.000 1.370 313 G CA -1.019 44.286 45.100 0.341 0.000 0.856 313 G HN 0.741 nan 8.290 nan 0.000 0.538 314 W N 1.179 122.570 121.300 0.152 0.000 2.181 314 W HA 0.499 5.136 4.660 -0.038 0.000 0.335 314 W C 0.963 177.534 176.519 0.088 0.000 1.310 314 W CA 2.234 59.653 57.345 0.123 0.000 1.226 314 W CB 0.437 29.962 29.460 0.107 0.000 1.155 314 W HN 2.419 nan 8.180 nan 0.000 0.565 315 G N 2.803 111.082 108.800 -0.867 0.000 2.731 315 G HA2 0.345 4.285 3.960 -0.034 0.000 0.686 315 G HA3 0.345 4.285 3.960 -0.034 0.000 0.686 315 G C 0.598 175.244 174.900 -0.422 0.000 1.395 315 G CA 0.158 44.685 45.100 -0.956 0.000 0.870 315 G HN 2.163 nan 8.290 nan 0.000 0.591 316 G N 0.345 108.889 108.800 -0.426 0.000 2.336 316 G HA2 -0.195 3.745 3.960 -0.034 0.000 0.233 316 G HA3 -0.195 3.745 3.960 -0.034 0.000 0.233 316 G C 1.413 175.979 174.900 -0.556 0.000 1.053 316 G CA 1.409 46.328 45.100 -0.302 0.000 0.625 316 G HN 2.220 nan 8.290 nan 0.000 0.511 317 E N 2.167 121.936 120.200 -0.719 0.000 2.153 317 E HA -0.166 4.164 4.350 -0.034 0.000 0.194 317 E C 1.792 178.002 176.600 -0.650 0.000 0.988 317 E CA 2.103 57.919 56.400 -0.973 0.000 0.811 317 E CB -0.666 28.634 29.700 -0.668 0.000 0.746 317 E HN 0.592 nan 8.360 nan 0.000 0.466 318 D N 1.286 121.400 120.400 -0.477 0.000 2.178 318 D HA -0.180 4.439 4.640 -0.034 0.000 0.202 318 D C 1.327 177.474 176.300 -0.255 0.000 0.974 318 D CA 1.012 54.790 54.000 -0.370 0.000 0.841 318 D CB -0.525 40.036 40.800 -0.397 0.000 0.953 318 D HN 0.178 nan 8.370 nan 0.000 0.478 319 D N 0.758 121.026 120.400 -0.220 0.000 2.183 319 D HA -0.142 4.478 4.640 -0.034 0.000 0.203 319 D C 1.682 177.936 176.300 -0.077 0.000 0.969 319 D CA 0.761 54.716 54.000 -0.075 0.000 0.842 319 D CB -0.129 40.667 40.800 -0.007 0.000 0.957 319 D HN 0.338 nan 8.370 nan 0.000 0.484 320 D N 1.002 121.267 120.400 -0.225 0.000 2.097 320 D HA -0.113 4.507 4.640 -0.034 0.000 0.195 320 D C 2.330 178.523 176.300 -0.179 0.000 0.989 320 D CA 0.537 54.430 54.000 -0.179 0.000 0.827 320 D CB 0.090 40.665 40.800 -0.376 0.000 0.966 320 D HN 0.166 nan 8.370 nan 0.000 0.456 321 I N 0.193 120.586 120.570 -0.295 0.000 2.226 321 I HA -0.284 3.866 4.170 -0.034 0.000 0.245 321 I C 2.456 178.367 176.117 -0.344 0.000 1.100 321 I CA 0.897 62.005 61.300 -0.321 0.000 1.374 321 I CB -0.428 37.277 38.000 -0.492 0.000 1.057 321 I HN 0.108 nan 8.210 nan 0.000 0.413 322 Y N 2.269 122.314 120.300 -0.424 0.000 2.165 322 Y HA -0.298 4.233 4.550 -0.032 0.000 0.286 322 Y C 2.375 178.075 175.900 -0.333 0.000 1.155 322 Y CA 1.786 59.596 58.100 -0.483 0.000 1.164 322 Y CB -0.350 37.901 38.460 -0.348 0.000 0.978 322 Y HN 0.194 nan 8.280 nan 0.000 0.513 323 N N 0.354 118.934 118.700 -0.200 0.000 2.223 323 N HA -0.139 4.580 4.740 -0.034 0.000 0.185 323 N C 1.820 177.226 175.510 -0.172 0.000 1.016 323 N CA 1.484 54.395 53.050 -0.232 0.000 0.863 323 N CB -0.321 38.172 38.487 0.010 0.000 0.983 323 N HN 0.480 nan 8.380 nan 0.000 0.429 324 R N 0.422 120.866 120.500 -0.093 0.000 2.073 324 R HA 0.089 4.408 4.340 -0.034 0.000 0.229 324 R C 2.279 178.508 176.300 -0.118 0.000 1.120 324 R CA 0.622 56.721 56.100 -0.003 0.000 0.967 324 R CB -0.398 29.865 30.300 -0.062 0.000 0.862 324 R HN 0.182 nan 8.270 nan 0.000 0.436 325 L N 0.439 121.485 121.223 -0.294 0.000 2.012 325 L HA -0.194 4.126 4.340 -0.034 0.000 0.210 325 L C 2.738 179.418 176.870 -0.318 0.000 1.073 325 L CA 1.434 56.084 54.840 -0.317 0.000 0.748 325 L CB -0.671 41.101 42.059 -0.479 0.000 0.891 325 L HN 0.252 nan 8.230 nan 0.000 0.431 326 A N -0.194 122.333 122.820 -0.488 0.000 1.877 326 A HA -0.201 4.099 4.320 -0.034 0.000 0.216 326 A C 2.122 179.533 177.584 -0.288 0.000 1.186 326 A CA 1.420 53.183 52.037 -0.457 0.000 0.620 326 A CB -0.946 17.668 19.000 -0.644 0.000 0.822 326 A HN 0.331 nan 8.150 nan 0.000 0.443 327 F N -0.358 119.486 119.950 -0.177 0.000 2.202 327 F HA -0.135 4.372 4.527 -0.033 0.000 0.301 327 F C 2.152 177.891 175.800 -0.101 0.000 1.082 327 F CA 0.834 58.764 58.000 -0.116 0.000 1.313 327 F CB 0.133 39.073 39.000 -0.100 0.000 1.024 327 F HN 0.052 nan 8.300 nan 0.000 0.495 328 R N 0.495 121.030 120.500 0.058 0.000 2.391 328 R HA 0.174 4.494 4.340 -0.034 0.000 0.249 328 R C 1.177 177.466 176.300 -0.018 0.000 0.957 328 R CA 0.588 56.695 56.100 0.012 0.000 1.093 328 R CB -0.647 29.642 30.300 -0.018 0.000 1.156 328 R HN 0.318 nan 8.270 nan 0.000 0.526 329 G N 1.427 110.205 108.800 -0.037 0.000 2.198 329 G HA2 -0.301 3.639 3.960 -0.034 0.000 0.260 329 G HA3 -0.301 3.639 3.960 -0.034 0.000 0.260 329 G C 0.133 174.998 174.900 -0.059 0.000 1.025 329 G CA 0.420 45.492 45.100 -0.047 0.000 0.769 329 G HN 0.256 nan 8.290 nan 0.000 0.507 330 M N 0.572 120.114 119.600 -0.098 0.000 2.537 330 M HA 0.596 5.056 4.480 -0.034 0.000 0.324 330 M C 0.654 176.874 176.300 -0.133 0.000 1.187 330 M CA -0.442 54.804 55.300 -0.089 0.000 0.993 330 M CB 2.068 34.618 32.600 -0.083 0.000 1.666 330 M HN 0.414 nan 8.290 nan 0.000 0.461 331 S N 0.415 116.068 115.700 -0.078 0.000 2.689 331 S HA 0.755 5.205 4.470 -0.034 0.000 0.306 331 S C -0.652 173.928 174.600 -0.032 0.000 1.104 331 S CA -0.980 57.180 58.200 -0.066 0.000 0.973 331 S CB 1.628 64.818 63.200 -0.017 0.000 1.121 331 S HN 0.449 nan 8.310 nan 0.000 0.523 332 V N 2.087 122.009 119.914 0.014 0.000 2.383 332 V HA 0.516 4.616 4.120 -0.034 0.000 0.275 332 V C 0.457 176.611 176.094 0.100 0.000 1.036 332 V CA -0.454 61.900 62.300 0.091 0.000 0.889 332 V CB 1.144 33.072 31.823 0.176 0.000 0.985 332 V HN 0.987 nan 8.190 nan 0.000 0.459 333 S N 6.669 122.423 115.700 0.089 0.000 2.537 333 S HA 0.693 5.143 4.470 -0.034 0.000 0.275 333 S C -0.295 174.288 174.600 -0.027 0.000 1.272 333 S CA -0.578 57.626 58.200 0.006 0.000 1.050 333 S CB 0.400 63.574 63.200 -0.044 0.000 0.961 333 S HN 0.758 nan 8.310 nan 0.000 0.496 334 R N 2.824 123.287 120.500 -0.062 0.000 2.668 334 R HA 0.516 4.835 4.340 -0.034 0.000 0.272 334 R C -2.694 173.541 176.300 -0.109 0.000 1.019 334 R CA -1.689 54.367 56.100 -0.075 0.000 0.894 334 R CB 1.787 32.099 30.300 0.020 0.000 1.228 334 R HN 0.536 nan 8.270 nan 0.000 0.460 335 P HA 0.074 nan 4.420 nan 0.000 0.278 335 P C -0.880 176.393 177.300 -0.044 0.000 1.258 335 P CA -0.586 62.465 63.100 -0.083 0.000 0.811 335 P CB 0.632 32.291 31.700 -0.069 0.000 1.063 336 N N -0.151 118.532 118.700 -0.029 0.000 2.260 336 N HA -0.015 4.705 4.740 -0.034 0.000 0.230 336 N C 0.909 176.409 175.510 -0.017 0.000 1.323 336 N CA -0.338 52.701 53.050 -0.020 0.000 0.897 336 N CB 0.354 38.829 38.487 -0.020 0.000 1.146 336 N HN 0.406 nan 8.380 nan 0.000 0.460 337 A N 0.379 123.194 122.820 -0.008 0.000 2.216 337 A HA 0.026 4.326 4.320 -0.034 0.000 0.214 337 A C 1.975 179.552 177.584 -0.011 0.000 1.160 337 A CA 0.508 52.548 52.037 0.005 0.000 0.725 337 A CB -0.391 18.621 19.000 0.021 0.000 0.784 337 A HN 0.506 nan 8.150 nan 0.000 0.472 338 V N -0.005 119.887 119.914 -0.037 0.000 2.374 338 V HA -0.112 3.988 4.120 -0.034 0.000 0.241 338 V C 2.291 178.348 176.094 -0.060 0.000 1.034 338 V CA 1.137 63.395 62.300 -0.069 0.000 1.037 338 V CB -0.461 31.314 31.823 -0.080 0.000 0.682 338 V HN 0.480 nan 8.190 nan 0.000 0.463 339 I N 1.491 122.033 120.570 -0.046 0.000 2.361 339 I HA -0.116 4.034 4.170 -0.034 0.000 0.251 339 I C 2.232 178.350 176.117 0.003 0.000 1.133 339 I CA 1.945 63.231 61.300 -0.023 0.000 1.413 339 I CB -1.608 36.385 38.000 -0.012 0.000 1.073 339 I HN 0.428 nan 8.210 nan 0.000 0.424 340 G N 1.398 110.195 108.800 -0.004 0.000 3.262 340 G HA2 -0.018 3.922 3.960 -0.034 0.000 0.228 340 G HA3 -0.018 3.922 3.960 -0.034 0.000 0.228 340 G C 0.640 175.565 174.900 0.041 0.000 1.197 340 G CA -0.323 44.779 45.100 0.002 0.000 0.819 340 G HN 0.268 nan 8.290 nan 0.000 0.531 341 K N 0.205 120.637 120.400 0.055 0.000 2.401 341 K HA 0.365 4.665 4.320 -0.034 0.000 0.278 341 K C -0.590 176.099 176.600 0.149 0.000 1.018 341 K CA 0.005 56.378 56.287 0.144 0.000 0.981 341 K CB 0.995 33.508 32.500 0.022 0.000 0.933 341 K HN 0.104 nan 8.250 nan 0.000 0.477 342 C N 1.858 121.285 119.300 0.213 0.000 3.086 342 C HA 0.447 4.886 4.460 -0.034 0.000 0.311 342 C C -0.296 174.764 174.990 0.116 0.000 1.260 342 C CA -1.033 58.063 59.018 0.130 0.000 1.426 342 C CB 1.944 29.745 27.740 0.102 0.000 1.826 342 C HN 0.802 nan 8.230 nan 0.000 0.474 343 R N 1.486 122.035 120.500 0.081 0.000 2.589 343 R HA 0.678 4.998 4.340 -0.034 0.000 0.293 343 R C -0.865 175.507 176.300 0.121 0.000 0.963 343 R CA -0.499 55.645 56.100 0.073 0.000 0.905 343 R CB 1.828 32.166 30.300 0.063 0.000 1.144 343 R HN 0.720 nan 8.270 nan 0.000 0.459 344 M N 4.282 123.917 119.600 0.058 0.000 2.243 344 M HA 0.388 4.848 4.480 -0.034 0.000 0.324 344 M C -0.716 175.559 176.300 -0.042 0.000 1.031 344 M CA -0.726 54.576 55.300 0.004 0.000 0.949 344 M CB 1.222 33.794 32.600 -0.045 0.000 1.615 344 M HN 0.553 nan 8.290 nan 0.000 0.430 345 I N 4.119 124.504 120.570 -0.308 0.000 2.683 345 I HA 0.020 4.169 4.170 -0.034 0.000 0.286 345 I C 0.697 176.705 176.117 -0.182 0.000 1.175 345 I CA 0.245 61.220 61.300 -0.541 0.000 1.429 345 I CB 0.207 37.603 38.000 -1.006 0.000 1.371 345 I HN 0.700 nan 8.210 nan 0.000 0.569 346 R N 4.818 125.266 120.500 -0.086 0.000 2.537 346 R HA 0.233 4.552 4.340 -0.034 0.000 0.280 346 R C -0.773 175.533 176.300 0.010 0.000 1.058 346 R CA 0.042 56.090 56.100 -0.087 0.000 1.057 346 R CB 0.401 30.677 30.300 -0.041 0.000 0.973 346 R HN 0.796 nan 8.270 nan 0.000 0.438 347 H N -1.226 117.828 119.070 -0.028 0.000 3.024 347 H HA 0.335 4.871 4.556 -0.033 0.000 0.324 347 H C -1.394 173.921 175.328 -0.022 0.000 1.347 347 H CA -0.934 55.124 56.048 0.017 0.000 1.182 347 H CB 0.678 30.509 29.762 0.114 0.000 1.889 347 H HN 0.391 nan 8.280 nan 0.000 0.528 348 S N 0.252 116.035 115.700 0.139 0.000 2.669 348 S HA 0.421 4.870 4.470 -0.034 0.000 0.270 348 S C 0.172 174.854 174.600 0.136 0.000 1.225 348 S CA -0.815 57.416 58.200 0.052 0.000 0.991 348 S CB 0.823 64.031 63.200 0.013 0.000 0.987 348 S HN 0.648 nan 8.310 nan 0.000 0.552 349 R N 1.495 122.003 120.500 0.013 0.000 2.641 349 R HA 0.161 4.481 4.340 -0.034 0.000 0.269 349 R C -0.772 175.514 176.300 -0.024 0.000 1.074 349 R CA 0.221 56.311 56.100 -0.016 0.000 1.133 349 R CB 0.068 30.295 30.300 -0.122 0.000 1.029 349 R HN 0.516 nan 8.270 nan 0.000 0.488 350 D N 2.405 122.778 120.400 -0.044 0.000 2.210 350 D HA 0.150 4.770 4.640 -0.034 0.000 0.249 350 D C -0.238 176.042 176.300 -0.034 0.000 1.062 350 D CA -0.400 53.558 54.000 -0.071 0.000 0.891 350 D CB 1.327 42.037 40.800 -0.150 0.000 1.186 350 D HN 0.184 nan 8.370 nan 0.000 0.432 351 K N 1.167 121.551 120.400 -0.026 0.000 2.258 351 K HA 0.052 4.352 4.320 -0.034 0.000 0.264 351 K C 0.391 177.009 176.600 0.030 0.000 1.007 351 K CA -0.039 56.249 56.287 0.003 0.000 0.941 351 K CB 0.381 32.882 32.500 0.001 0.000 0.966 351 K HN 0.168 nan 8.250 nan 0.000 0.480 352 K N 0.242 120.682 120.400 0.066 0.000 3.553 352 K HA -0.194 4.105 4.320 -0.034 0.000 0.303 352 K C -0.639 176.071 176.600 0.183 0.000 1.327 352 K CA 1.339 57.697 56.287 0.118 0.000 0.983 352 K CB -1.880 30.690 32.500 0.116 0.000 1.275 352 K HN 0.674 nan 8.250 nan 0.000 0.453 353 N N 0.693 119.483 118.700 0.150 0.000 2.622 353 N HA 0.145 4.865 4.740 -0.034 0.000 0.304 353 N C -1.278 174.356 175.510 0.207 0.000 1.844 353 N CA -0.255 52.931 53.050 0.227 0.000 0.886 353 N CB 0.581 39.175 38.487 0.179 0.000 1.366 353 N HN 0.122 nan 8.380 nan 0.000 0.491 354 E N 0.334 120.634 120.200 0.166 0.000 2.373 354 E HA 0.322 4.652 4.350 -0.034 0.000 0.263 354 E C -2.305 174.427 176.600 0.220 0.000 1.073 354 E CA -1.742 54.729 56.400 0.119 0.000 0.894 354 E CB 0.279 30.027 29.700 0.081 0.000 1.008 354 E HN 0.211 nan 8.360 nan 0.000 0.420 355 P HA -0.122 nan 4.420 nan 0.000 0.260 355 P C -0.676 176.784 177.300 0.266 0.000 1.172 355 P CA 0.255 63.573 63.100 0.363 0.000 0.760 355 P CB 0.239 32.086 31.700 0.245 0.000 0.773 356 N N 5.773 124.634 118.700 0.268 0.000 2.416 356 N HA 0.051 4.771 4.740 -0.034 0.000 0.265 356 N C -1.600 173.971 175.510 0.100 0.000 1.195 356 N CA -1.985 51.166 53.050 0.168 0.000 0.943 356 N CB 0.209 38.787 38.487 0.152 0.000 1.115 356 N HN 0.178 nan 8.380 nan 0.000 0.481 357 P HA -0.100 nan 4.420 nan 0.000 0.221 357 P C 0.230 177.576 177.300 0.077 0.000 1.145 357 P CA 1.344 64.503 63.100 0.098 0.000 0.795 357 P CB 0.264 32.018 31.700 0.090 0.000 0.775 358 Q N -0.943 118.880 119.800 0.039 0.000 2.319 358 Q HA 0.092 4.412 4.340 -0.034 0.000 0.202 358 Q C 2.001 177.978 176.000 -0.039 0.000 0.896 358 Q CA -0.173 55.639 55.803 0.016 0.000 0.942 358 Q CB -0.161 28.571 28.738 -0.010 0.000 1.083 358 Q HN 0.388 nan 8.270 nan 0.000 0.510 359 R N 0.454 120.894 120.500 -0.101 0.000 2.083 359 R HA -0.156 4.164 4.340 -0.034 0.000 0.237 359 R C 1.388 177.591 176.300 -0.162 0.000 1.137 359 R CA 1.708 57.713 56.100 -0.159 0.000 0.951 359 R CB -0.827 29.297 30.300 -0.293 0.000 0.851 359 R HN 0.152 nan 8.270 nan 0.000 0.434 360 F N 1.684 121.695 119.950 0.101 0.000 2.234 360 F HA -0.097 4.421 4.527 -0.016 0.000 0.299 360 F C 1.842 177.675 175.800 0.054 0.000 1.087 360 F CA 1.300 59.342 58.000 0.070 0.000 1.340 360 F CB -0.186 38.843 39.000 0.049 0.000 1.031 360 F HN 0.062 nan 8.300 nan 0.000 0.500 361 D N -0.287 120.234 120.400 0.201 0.000 2.149 361 D HA -0.077 4.543 4.640 -0.034 0.000 0.201 361 D C 2.225 178.628 176.300 0.171 0.000 0.972 361 D CA 0.902 55.001 54.000 0.165 0.000 0.835 361 D CB -0.131 40.765 40.800 0.159 0.000 0.966 361 D HN 0.103 nan 8.370 nan 0.000 0.476 362 R N 0.068 120.630 120.500 0.102 0.000 2.081 362 R HA -0.001 4.319 4.340 -0.034 0.000 0.235 362 R C 2.308 178.722 176.300 0.190 0.000 1.131 362 R CA 0.711 56.853 56.100 0.070 0.000 0.960 362 R CB -0.289 29.836 30.300 -0.292 0.000 0.856 362 R HN 0.248 nan 8.270 nan 0.000 0.436 363 I N 0.665 121.361 120.570 0.211 0.000 2.335 363 I HA -0.248 3.902 4.170 -0.034 0.000 0.251 363 I C 2.324 178.505 176.117 0.106 0.000 1.129 363 I CA 1.087 62.504 61.300 0.196 0.000 1.402 363 I CB -0.266 37.837 38.000 0.172 0.000 1.069 363 I HN 0.201 nan 8.210 nan 0.000 0.424 364 A N -0.498 122.323 122.820 0.003 0.000 2.168 364 A HA -0.152 4.148 4.320 -0.034 0.000 0.215 364 A C 1.563 178.945 177.584 -0.336 0.000 1.152 364 A CA 1.236 53.164 52.037 -0.181 0.000 0.716 364 A CB -0.808 18.008 19.000 -0.306 0.000 0.794 364 A HN 0.540 nan 8.150 nan 0.000 0.465 365 H N -2.254 116.875 119.070 0.098 0.000 2.755 365 H HA 0.117 4.655 4.556 -0.030 0.000 0.273 365 H C 1.743 177.101 175.328 0.049 0.000 1.055 365 H CA 0.507 56.590 56.048 0.060 0.000 1.191 365 H CB 0.332 30.109 29.762 0.026 0.000 1.536 365 H HN 0.325 nan 8.280 nan 0.000 0.529 366 T N 0.895 115.559 114.554 0.183 0.000 2.653 366 T HA -0.335 3.995 4.350 -0.034 0.000 0.267 366 T C 1.950 176.651 174.700 0.003 0.000 1.037 366 T CA 1.932 64.126 62.100 0.156 0.000 1.159 366 T CB -0.042 68.969 68.868 0.238 0.000 0.859 366 T HN 0.419 nan 8.240 nan 0.000 0.449 367 K N 0.813 121.119 120.400 -0.157 0.000 2.113 367 K HA -0.214 4.086 4.320 -0.034 0.000 0.208 367 K C 2.406 178.776 176.600 -0.383 0.000 1.047 367 K CA 1.818 57.641 56.287 -0.774 0.000 0.928 367 K CB -0.042 31.792 32.500 -1.110 0.000 0.716 367 K HN 0.653 nan 8.250 nan 0.000 0.446 368 E N -0.705 119.397 120.200 -0.164 0.000 2.140 368 E HA -0.080 4.250 4.350 -0.034 0.000 0.191 368 E C 1.771 178.328 176.600 -0.071 0.000 0.973 368 E CA 1.360 57.697 56.400 -0.105 0.000 0.829 368 E CB -0.283 29.389 29.700 -0.047 0.000 0.781 368 E HN 0.371 nan 8.360 nan 0.000 0.466 369 T N 0.524 115.060 114.554 -0.029 0.000 2.985 369 T HA -0.068 4.262 4.350 -0.034 0.000 0.266 369 T C 2.291 176.976 174.700 -0.024 0.000 1.076 369 T CA 1.065 63.157 62.100 -0.014 0.000 1.135 369 T CB -0.531 68.353 68.868 0.027 0.000 0.890 369 T HN 0.316 nan 8.240 nan 0.000 0.480 370 M N 0.824 120.401 119.600 -0.040 0.000 2.267 370 M HA 0.077 4.537 4.480 -0.034 0.000 0.263 370 M C 1.936 178.191 176.300 -0.075 0.000 1.063 370 M CA 1.558 56.826 55.300 -0.054 0.000 1.090 370 M CB -0.998 31.564 32.600 -0.063 0.000 1.392 370 M HN 0.162 nan 8.290 nan 0.000 0.422 371 L N 0.852 122.026 121.223 -0.082 0.000 2.141 371 L HA -0.082 4.238 4.340 -0.034 0.000 0.209 371 L C 2.577 179.413 176.870 -0.057 0.000 1.094 371 L CA 1.422 56.216 54.840 -0.076 0.000 0.763 371 L CB -0.509 41.502 42.059 -0.080 0.000 0.908 371 L HN 0.640 nan 8.230 nan 0.000 0.437 372 S N -3.418 112.255 115.700 -0.045 0.000 2.540 372 S HA 0.065 4.515 4.470 -0.034 0.000 0.222 372 S C 0.244 174.832 174.600 -0.020 0.000 1.008 372 S CA -0.436 57.746 58.200 -0.030 0.000 0.939 372 S CB 0.257 63.442 63.200 -0.026 0.000 0.865 372 S HN 0.252 nan 8.310 nan 0.000 0.499 373 D N 0.348 120.736 120.400 -0.021 0.000 2.440 373 D HA 0.675 5.295 4.640 -0.034 0.000 0.252 373 D C 0.119 176.400 176.300 -0.031 0.000 1.180 373 D CA 0.126 54.121 54.000 -0.008 0.000 0.894 373 D CB 0.990 41.799 40.800 0.015 0.000 1.111 373 D HN 0.367 nan 8.370 nan 0.000 0.544 374 G N 1.820 110.593 108.800 -0.045 0.000 2.435 374 G HA2 0.029 3.969 3.960 -0.034 0.000 0.228 374 G HA3 0.029 3.969 3.960 -0.034 0.000 0.228 374 G C 0.066 174.916 174.900 -0.084 0.000 1.198 374 G CA -0.345 44.696 45.100 -0.099 0.000 0.948 374 G HN 0.391 nan 8.290 nan 0.000 0.487 375 L N 1.446 122.583 121.223 -0.144 0.000 2.127 375 L HA 0.000 4.320 4.340 -0.034 0.000 0.211 375 L C 2.428 179.298 176.870 -0.000 0.000 1.089 375 L CA 2.700 57.502 54.840 -0.062 0.000 0.757 375 L CB -0.649 41.346 42.059 -0.107 0.000 0.899 375 L HN 0.668 nan 8.230 nan 0.000 0.434 376 N N -1.567 117.117 118.700 -0.027 0.000 2.571 376 N HA -0.093 4.627 4.740 -0.034 0.000 0.189 376 N C 1.037 176.553 175.510 0.011 0.000 1.154 376 N CA 1.025 54.074 53.050 -0.003 0.000 0.907 376 N CB -0.408 38.067 38.487 -0.019 0.000 0.977 376 N HN 0.468 nan 8.380 nan 0.000 0.449 377 S N -1.586 114.125 115.700 0.018 0.000 2.960 377 S HA 0.227 4.677 4.470 -0.034 0.000 0.256 377 S C -0.025 174.612 174.600 0.062 0.000 1.017 377 S CA -0.833 57.387 58.200 0.033 0.000 1.144 377 S CB -0.500 62.714 63.200 0.024 0.000 1.109 377 S HN 0.160 nan 8.310 nan 0.000 0.638 378 L N 4.053 125.324 121.223 0.080 0.000 2.410 378 L HA 0.629 4.949 4.340 -0.034 0.000 0.273 378 L C -0.152 176.831 176.870 0.188 0.000 1.144 378 L CA 1.084 56.009 54.840 0.141 0.000 0.863 378 L CB 0.665 42.824 42.059 0.166 0.000 1.140 378 L HN 0.459 nan 8.230 nan 0.000 0.463 379 T N 2.749 117.435 114.554 0.220 0.000 2.912 379 T HA 0.769 5.099 4.350 -0.034 0.000 0.299 379 T C -0.877 173.993 174.700 0.285 0.000 1.052 379 T CA -0.384 61.811 62.100 0.159 0.000 0.996 379 T CB 1.424 70.342 68.868 0.084 0.000 1.070 379 T HN 0.819 nan 8.240 nan 0.000 0.465 380 Y N -0.298 120.038 120.300 0.061 0.000 2.774 380 Y HA 0.705 5.235 4.550 -0.033 0.000 0.346 380 Y C -1.949 173.987 175.900 0.060 0.000 1.222 380 Y CA -1.653 56.487 58.100 0.067 0.000 1.088 380 Y CB 1.270 39.770 38.460 0.067 0.000 1.354 380 Y HN 0.741 nan 8.280 nan 0.000 0.455 381 M N 2.680 122.392 119.600 0.186 0.000 2.321 381 M HA 0.556 5.016 4.480 -0.034 0.000 0.315 381 M C -1.393 175.031 176.300 0.206 0.000 1.052 381 M CA -1.160 54.191 55.300 0.085 0.000 0.936 381 M CB 2.339 34.978 32.600 0.065 0.000 1.639 381 M HN 0.529 nan 8.290 nan 0.000 0.433 382 V N 4.858 124.869 119.914 0.163 0.000 2.488 382 V HA 0.159 4.259 4.120 -0.034 0.000 0.277 382 V C 0.891 177.059 176.094 0.122 0.000 1.046 382 V CA 0.046 62.460 62.300 0.189 0.000 0.986 382 V CB 0.963 32.891 31.823 0.176 0.000 0.989 382 V HN 0.854 nan 8.190 nan 0.000 0.475 383 L N 3.083 124.380 121.223 0.122 0.000 2.515 383 L HA 0.475 4.795 4.340 -0.034 0.000 0.223 383 L C 0.770 177.689 176.870 0.082 0.000 1.079 383 L CA 0.447 55.344 54.840 0.094 0.000 0.857 383 L CB 0.321 42.439 42.059 0.099 0.000 1.050 383 L HN 0.702 nan 8.230 nan 0.000 0.476 384 E N 0.065 120.320 120.200 0.091 0.000 2.400 384 E HA 0.347 4.677 4.350 -0.034 0.000 0.285 384 E C -1.884 174.763 176.600 0.079 0.000 1.005 384 E CA -0.345 56.099 56.400 0.073 0.000 0.816 384 E CB 2.781 32.522 29.700 0.069 0.000 1.220 384 E HN -0.234 nan 8.360 nan 0.000 0.426 385 V N 3.902 123.849 119.914 0.055 0.000 2.407 385 V HA 0.355 4.455 4.120 -0.034 0.000 0.291 385 V C -0.693 175.399 176.094 -0.004 0.000 1.018 385 V CA -0.600 61.732 62.300 0.053 0.000 0.842 385 V CB 1.556 33.417 31.823 0.063 0.000 0.996 385 V HN 0.594 nan 8.190 nan 0.000 0.426 386 Q N 4.880 124.667 119.800 -0.021 0.000 2.333 386 Q HA 0.567 4.887 4.340 -0.034 0.000 0.265 386 Q C -0.828 175.048 176.000 -0.207 0.000 0.989 386 Q CA -0.832 54.879 55.803 -0.153 0.000 0.842 386 Q CB 2.406 31.051 28.738 -0.155 0.000 1.262 386 Q HN 0.499 nan 8.270 nan 0.000 0.451 387 R N 2.774 123.101 120.500 -0.289 0.000 2.215 387 R HA 0.361 4.681 4.340 -0.034 0.000 0.336 387 R C -1.049 175.006 176.300 -0.407 0.000 0.996 387 R CA -0.337 55.610 56.100 -0.255 0.000 0.847 387 R CB 0.421 30.624 30.300 -0.161 0.000 1.127 387 R HN 0.595 nan 8.270 nan 0.000 0.465 388 Y N 2.921 123.014 120.300 -0.346 0.000 2.496 388 Y HA 0.251 4.781 4.550 -0.034 0.000 0.331 388 Y C -1.011 174.718 175.900 -0.284 0.000 1.140 388 Y CA -2.089 55.775 58.100 -0.393 0.000 1.166 388 Y CB 1.498 39.493 38.460 -0.774 0.000 1.249 388 Y HN 0.351 nan 8.280 nan 0.000 0.479 389 P HA -0.174 nan 4.420 nan 0.000 0.216 389 P C 0.866 178.153 177.300 -0.022 0.000 1.150 389 P CA 1.762 64.845 63.100 -0.029 0.000 0.837 389 P CB 0.438 32.129 31.700 -0.014 0.000 0.786 390 L N -2.629 118.606 121.223 0.019 0.000 2.529 390 L HA 0.142 4.462 4.340 -0.034 0.000 0.223 390 L C 0.730 177.860 176.870 0.433 0.000 1.113 390 L CA -0.021 54.923 54.840 0.174 0.000 0.861 390 L CB -0.288 41.942 42.059 0.285 0.000 1.012 390 L HN 0.083 nan 8.230 nan 0.000 0.461 391 Y N -4.519 115.871 120.300 0.150 0.000 2.732 391 Y HA 0.406 4.936 4.550 -0.033 0.000 0.342 391 Y C -0.984 174.935 175.900 0.031 0.000 1.203 391 Y CA -1.454 56.693 58.100 0.078 0.000 1.092 391 Y CB 0.513 39.015 38.460 0.071 0.000 1.345 391 Y HN -0.352 nan 8.280 nan 0.000 0.458 392 T N 2.715 117.301 114.554 0.055 0.000 2.758 392 T HA 0.378 4.708 4.350 -0.034 0.000 0.285 392 T C -0.974 173.837 174.700 0.185 0.000 0.981 392 T CA -0.764 61.331 62.100 -0.009 0.000 0.965 392 T CB 0.792 69.547 68.868 -0.188 0.000 0.927 392 T HN 0.600 nan 8.240 nan 0.000 0.448 393 K N 4.489 125.013 120.400 0.207 0.000 2.316 393 K HA 0.486 4.786 4.320 -0.034 0.000 0.267 393 K C -0.889 175.797 176.600 0.143 0.000 1.025 393 K CA -0.565 55.847 56.287 0.209 0.000 0.896 393 K CB 0.503 33.188 32.500 0.308 0.000 1.124 393 K HN 0.575 nan 8.250 nan 0.000 0.451 394 I N 4.020 124.676 120.570 0.143 0.000 2.328 394 I HA 0.131 4.281 4.170 -0.034 0.000 0.287 394 I C -0.162 176.037 176.117 0.136 0.000 1.012 394 I CA -0.578 60.808 61.300 0.143 0.000 1.195 394 I CB 1.826 39.923 38.000 0.162 0.000 1.350 394 I HN 0.500 nan 8.210 nan 0.000 0.464 395 T N 6.615 121.252 114.554 0.138 0.000 2.771 395 T HA 0.450 4.780 4.350 -0.034 0.000 0.291 395 T C -0.024 174.765 174.700 0.149 0.000 0.954 395 T CA -0.429 61.761 62.100 0.149 0.000 1.045 395 T CB 1.083 70.038 68.868 0.146 0.000 0.917 395 T HN 0.425 nan 8.240 nan 0.000 0.484 396 V N 0.562 120.565 119.914 0.149 0.000 2.914 396 V HA 0.725 4.825 4.120 -0.034 0.000 0.314 396 V C -0.902 175.287 176.094 0.159 0.000 1.084 396 V CA -1.199 61.200 62.300 0.166 0.000 0.963 396 V CB 2.342 34.248 31.823 0.139 0.000 1.025 396 V HN 0.640 nan 8.190 nan 0.000 0.432 397 D N 2.403 122.911 120.400 0.180 0.000 2.392 397 D HA 0.430 5.050 4.640 -0.034 0.000 0.228 397 D C 0.514 176.932 176.300 0.196 0.000 1.074 397 D CA -0.519 53.578 54.000 0.162 0.000 0.838 397 D CB 1.424 42.306 40.800 0.135 0.000 1.067 397 D HN 0.773 nan 8.370 nan 0.000 0.511 398 I N 1.141 121.827 120.570 0.192 0.000 3.914 398 I HA 0.527 4.677 4.170 -0.034 0.000 0.333 398 I C 0.924 177.225 176.117 0.307 0.000 1.449 398 I CA -0.393 61.043 61.300 0.227 0.000 1.135 398 I CB 0.000 38.084 38.000 0.140 0.000 1.073 398 I HN 0.444 nan 8.210 nan 0.000 0.401 399 G N 1.974 110.916 108.800 0.237 0.000 2.615 399 G HA2 -0.111 3.829 3.960 -0.034 0.000 0.218 399 G HA3 -0.111 3.829 3.960 -0.034 0.000 0.218 399 G C -0.199 174.756 174.900 0.091 0.000 1.339 399 G CA -0.171 45.037 45.100 0.180 0.000 0.884 399 G HN 0.781 nan 8.290 nan 0.000 0.559 400 T N -2.255 112.185 114.554 -0.190 0.000 2.864 400 T HA 0.723 5.053 4.350 -0.034 0.000 0.299 400 T C -3.281 170.707 174.700 -1.187 0.000 1.166 400 T CA -1.172 60.558 62.100 -0.617 0.000 1.007 400 T CB 2.228 70.909 68.868 -0.312 0.000 1.219 400 T HN 0.561 nan 8.240 nan 0.000 0.506 401 P HA 0.185 nan 4.420 nan 0.000 0.255 401 P C -0.207 176.715 177.300 -0.630 0.000 1.173 401 P CA 0.325 62.531 63.100 -1.490 0.000 0.780 401 P CB 0.019 31.203 31.700 -0.858 0.000 0.758 402 S N 0.000 115.469 115.700 -0.385 0.000 2.498 402 S HA 0.000 4.450 4.470 -0.034 0.000 0.327 402 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 402 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517