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 1nf5_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 -0.011 0.000 0.813 131 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 132 T N -0.902 113.648 114.554 -0.006 0.000 2.943 132 T HA 0.802 5.134 4.350 -0.030 0.000 0.284 132 T C 0.191 174.888 174.700 -0.006 0.000 1.015 132 T CA -0.247 61.850 62.100 -0.006 0.000 1.042 132 T CB 1.859 70.726 68.868 -0.002 0.000 1.055 132 T HN 0.782 nan 8.240 nan 0.000 0.500 133 A N 1.048 123.862 122.820 -0.010 0.000 2.531 133 A HA 0.409 4.711 4.320 -0.030 0.000 0.236 133 A C 0.871 178.453 177.584 -0.003 0.000 1.062 133 A CA -0.678 51.351 52.037 -0.014 0.000 0.760 133 A CB -0.829 18.157 19.000 -0.023 0.000 0.995 133 A HN 1.072 nan 8.150 nan 0.000 0.501 134 c N 3.931 122.532 118.600 0.001 0.000 2.676 134 c HA 0.388 4.940 4.570 -0.030 0.000 0.416 134 c C -1.270 172.833 174.090 0.021 0.000 1.299 134 c CA -0.589 55.752 56.329 0.021 0.000 2.048 134 c CB -0.422 42.114 42.510 0.044 0.000 2.713 134 c HN 0.789 nan 8.230 nan 0.000 0.624 135 P HA 0.013 nan 4.420 nan 0.000 0.269 135 P C 0.762 178.089 177.300 0.045 0.000 1.209 135 P CA 0.269 63.388 63.100 0.032 0.000 0.776 135 P CB 0.510 32.230 31.700 0.034 0.000 0.876 136 E N 1.005 121.231 120.200 0.044 0.000 2.147 136 E HA -0.206 4.126 4.350 -0.030 0.000 0.199 136 E C 0.386 177.032 176.600 0.077 0.000 1.005 136 E CA 1.404 57.839 56.400 0.060 0.000 0.810 136 E CB 0.337 30.068 29.700 0.052 0.000 0.736 136 E HN 0.619 nan 8.360 nan 0.000 0.460 137 E N 0.061 120.301 120.200 0.067 0.000 2.222 137 E HA 0.197 4.529 4.350 -0.030 0.000 0.267 137 E C -1.220 175.409 176.600 0.047 0.000 0.884 137 E CA -0.336 56.105 56.400 0.068 0.000 0.764 137 E CB 1.619 31.371 29.700 0.085 0.000 1.169 137 E HN -0.062 nan 8.360 nan 0.000 0.413 138 S N 3.927 119.644 115.700 0.029 0.000 2.564 138 S HA 0.212 4.664 4.470 -0.030 0.000 0.278 138 S C -1.486 173.113 174.600 -0.000 0.000 1.333 138 S CA -1.166 57.044 58.200 0.015 0.000 1.048 138 S CB 0.933 64.134 63.200 0.002 0.000 0.900 138 S HN 0.530 nan 8.310 nan 0.000 0.505 139 P HA 0.080 nan 4.420 nan 0.000 0.240 139 P C 1.074 178.369 177.300 -0.009 0.000 1.190 139 P CA 0.457 63.562 63.100 0.007 0.000 0.781 139 P CB 0.047 31.756 31.700 0.015 0.000 0.931 140 L N -1.327 119.884 121.223 -0.020 0.000 2.418 140 L HA 0.021 4.343 4.340 -0.030 0.000 0.218 140 L C 0.925 177.755 176.870 -0.067 0.000 1.125 140 L CA -0.134 54.686 54.840 -0.033 0.000 0.835 140 L CB -0.713 41.331 42.059 -0.025 0.000 0.953 140 L HN -0.057 nan 8.230 nan 0.000 0.454 141 L N -0.062 121.096 121.223 -0.108 0.000 2.543 141 L HA -0.108 4.214 4.340 -0.030 0.000 0.285 141 L C 1.097 177.892 176.870 -0.125 0.000 1.236 141 L CA 0.763 55.486 54.840 -0.194 0.000 0.871 141 L CB 0.670 42.475 42.059 -0.424 0.000 1.121 141 L HN -0.174 nan 8.230 nan 0.000 0.501 142 V N 1.889 121.735 119.914 -0.114 0.000 3.645 142 V HA 0.387 4.489 4.120 -0.030 0.000 0.275 142 V C 1.168 177.273 176.094 0.018 0.000 1.356 142 V CA 0.953 63.228 62.300 -0.041 0.000 1.051 142 V CB 0.022 31.815 31.823 -0.050 0.000 0.828 142 V HN 1.168 nan 8.190 nan 0.000 0.441 143 G N 1.589 110.416 108.800 0.045 0.000 2.498 143 G HA2 -0.177 3.765 3.960 -0.030 0.000 0.245 143 G HA3 -0.177 3.765 3.960 -0.030 0.000 0.245 143 G C -2.461 172.483 174.900 0.074 0.000 1.204 143 G CA -0.186 45.037 45.100 0.204 0.000 0.933 143 G HN 0.293 nan 8.290 nan 0.000 0.574 144 P HA 0.358 nan 4.420 nan 0.000 0.266 144 P C -0.285 176.991 177.300 -0.040 0.000 1.195 144 P CA 0.707 63.794 63.100 -0.021 0.000 0.768 144 P CB 0.452 32.127 31.700 -0.042 0.000 0.838 145 M N 1.967 121.527 119.600 -0.066 0.000 2.572 145 M HA 0.399 4.861 4.480 -0.030 0.000 0.299 145 M C -0.206 176.037 176.300 -0.096 0.000 1.205 145 M CA -1.010 54.246 55.300 -0.072 0.000 0.876 145 M CB 2.616 35.167 32.600 -0.082 0.000 1.728 145 M HN 0.160 nan 8.290 nan 0.000 0.458 146 L N 3.591 124.768 121.223 -0.076 0.000 2.281 146 L HA 0.447 4.769 4.340 -0.030 0.000 0.285 146 L C -1.217 175.569 176.870 -0.140 0.000 1.074 146 L CA -0.480 54.305 54.840 -0.092 0.000 0.817 146 L CB 0.385 42.415 42.059 -0.048 0.000 1.168 146 L HN 0.554 nan 8.230 nan 0.000 0.434 147 I N 5.398 125.804 120.570 -0.274 0.000 2.354 147 I HA 0.315 4.467 4.170 -0.030 0.000 0.286 147 I C -0.128 175.595 176.117 -0.657 0.000 1.007 147 I CA -0.328 60.630 61.300 -0.571 0.000 1.167 147 I CB 1.406 39.009 38.000 -0.662 0.000 1.320 147 I HN 0.620 nan 8.210 nan 0.000 0.458 148 E N 5.523 125.398 120.200 -0.541 0.000 2.317 148 E HA 0.541 4.873 4.350 -0.030 0.000 0.270 148 E C -1.485 174.755 176.600 -0.600 0.000 0.885 148 E CA -0.695 55.363 56.400 -0.569 0.000 0.760 148 E CB 1.918 31.513 29.700 -0.175 0.000 1.227 148 E HN 0.310 nan 8.360 nan 0.000 0.434 149 F N 1.980 121.860 119.950 -0.117 0.000 2.664 149 F HA 0.363 4.871 4.527 -0.030 0.000 0.322 149 F C 0.602 176.292 175.800 -0.183 0.000 1.324 149 F CA -0.567 57.170 58.000 -0.438 0.000 1.154 149 F CB -0.004 38.601 39.000 -0.659 0.000 1.236 149 F HN 0.341 nan 8.300 nan 0.000 0.532 150 N N 0.604 119.368 118.700 0.107 0.000 2.831 150 N HA 0.164 4.886 4.740 -0.030 0.000 0.233 150 N C 0.415 176.038 175.510 0.188 0.000 1.031 150 N CA 0.152 53.281 53.050 0.130 0.000 1.198 150 N CB -0.052 38.477 38.487 0.069 0.000 1.595 150 N HN 0.059 nan 8.380 nan 0.000 0.588 151 I N 3.890 124.541 120.570 0.135 0.000 3.197 151 I HA -0.024 4.128 4.170 -0.030 0.000 0.293 151 I C -2.136 174.027 176.117 0.077 0.000 1.227 151 I CA -0.748 60.597 61.300 0.075 0.000 1.369 151 I CB -1.305 36.707 38.000 0.021 0.000 1.441 151 I HN 0.069 nan 8.210 nan 0.000 0.539 152 P HA 0.079 nan 4.420 nan 0.000 0.269 152 P C -0.323 176.845 177.300 -0.220 0.000 1.211 152 P CA -0.188 62.892 63.100 -0.033 0.000 0.781 152 P CB 0.638 32.326 31.700 -0.021 0.000 0.877 153 V N 0.605 120.281 119.914 -0.397 0.000 2.815 153 V HA 0.563 4.664 4.120 -0.030 0.000 0.314 153 V C -0.983 174.947 176.094 -0.273 0.000 1.064 153 V CA -0.624 61.399 62.300 -0.461 0.000 0.952 153 V CB 2.111 33.493 31.823 -0.734 0.000 1.020 153 V HN 0.387 nan 8.190 nan 0.000 0.439 154 D N 3.854 124.136 120.400 -0.197 0.000 2.453 154 D HA 0.335 4.957 4.640 -0.030 0.000 0.238 154 D C 1.100 177.357 176.300 -0.072 0.000 1.088 154 D CA -0.302 53.633 54.000 -0.110 0.000 0.854 154 D CB 1.688 42.442 40.800 -0.077 0.000 1.076 154 D HN 0.656 nan 8.370 nan 0.000 0.533 155 L N 2.963 124.154 121.223 -0.053 0.000 2.137 155 L HA -0.241 4.081 4.340 -0.030 0.000 0.213 155 L C 2.290 179.166 176.870 0.011 0.000 1.085 155 L CA 1.026 55.864 54.840 -0.003 0.000 0.760 155 L CB -0.188 41.874 42.059 0.005 0.000 0.893 155 L HN 0.281 nan 8.230 nan 0.000 0.434 156 K N -0.295 120.103 120.400 -0.005 0.000 2.057 156 K HA -0.125 4.177 4.320 -0.030 0.000 0.207 156 K C 2.064 178.666 176.600 0.002 0.000 1.049 156 K CA 1.055 57.343 56.287 0.002 0.000 0.931 156 K CB -0.462 32.035 32.500 -0.004 0.000 0.714 156 K HN 0.232 nan 8.250 nan 0.000 0.440 157 L N 0.867 122.086 121.223 -0.006 0.000 2.056 157 L HA -0.137 4.185 4.340 -0.030 0.000 0.207 157 L C 2.400 179.285 176.870 0.025 0.000 1.078 157 L CA 1.189 56.030 54.840 0.001 0.000 0.749 157 L CB -0.845 41.204 42.059 -0.015 0.000 0.901 157 L HN -0.092 nan 8.230 nan 0.000 0.433 158 V N 0.133 120.073 119.914 0.044 0.000 2.392 158 V HA -0.290 3.812 4.120 -0.030 0.000 0.249 158 V C 2.416 178.534 176.094 0.039 0.000 1.059 158 V CA 1.684 64.034 62.300 0.083 0.000 1.051 158 V CB -0.522 31.377 31.823 0.126 0.000 0.658 158 V HN 0.502 nan 8.190 nan 0.000 0.455 159 E N -0.464 119.750 120.200 0.025 0.000 2.072 159 E HA -0.244 4.088 4.350 -0.030 0.000 0.190 159 E C 2.282 178.878 176.600 -0.007 0.000 0.982 159 E CA 0.998 57.397 56.400 -0.001 0.000 0.803 159 E CB -0.199 29.506 29.700 0.007 0.000 0.755 159 E HN 0.610 nan 8.360 nan 0.000 0.453 160 Q N 1.109 120.910 119.800 0.002 0.000 2.030 160 Q HA -0.252 4.070 4.340 -0.030 0.000 0.204 160 Q C 2.037 178.035 176.000 -0.002 0.000 0.986 160 Q CA 1.702 57.505 55.803 -0.000 0.000 0.843 160 Q CB 0.012 28.752 28.738 0.003 0.000 0.904 160 Q HN 0.384 nan 8.270 nan 0.000 0.420 161 Q N -0.347 119.455 119.800 0.003 0.000 2.436 161 Q HA -0.000 4.322 4.340 -0.030 0.000 0.209 161 Q C 0.119 176.106 176.000 -0.021 0.000 0.965 161 Q CA 0.434 56.235 55.803 -0.004 0.000 0.910 161 Q CB 0.238 28.979 28.738 0.005 0.000 0.980 161 Q HN 0.286 nan 8.270 nan 0.000 0.491 162 N N 0.987 119.668 118.700 -0.031 0.000 2.735 162 N HA 0.116 4.838 4.740 -0.030 0.000 0.312 162 N C -2.122 173.360 175.510 -0.047 0.000 1.843 162 N CA -0.844 52.172 53.050 -0.056 0.000 0.945 162 N CB 1.060 39.480 38.487 -0.111 0.000 1.299 162 N HN 0.138 nan 8.380 nan 0.000 0.489 163 P HA -0.125 nan 4.420 nan 0.000 0.221 163 P C 0.989 178.295 177.300 0.009 0.000 1.145 163 P CA 0.965 64.060 63.100 -0.008 0.000 0.795 163 P CB 0.515 32.214 31.700 -0.002 0.000 0.775 164 K N -0.296 120.134 120.400 0.050 0.000 2.366 164 K HA 0.088 4.390 4.320 -0.030 0.000 0.198 164 K C 0.657 177.341 176.600 0.141 0.000 1.044 164 K CA 0.215 56.577 56.287 0.126 0.000 0.973 164 K CB -0.032 32.658 32.500 0.316 0.000 0.767 164 K HN 0.124 nan 8.250 nan 0.000 0.475 165 V N 3.479 123.425 119.914 0.055 0.000 2.470 165 V HA 0.031 4.133 4.120 -0.030 0.000 0.276 165 V C 0.502 176.562 176.094 -0.056 0.000 1.040 165 V CA -0.047 62.241 62.300 -0.020 0.000 1.008 165 V CB 0.603 32.291 31.823 -0.225 0.000 0.990 165 V HN 0.115 nan 8.190 nan 0.000 0.477 166 K N 3.793 124.154 120.400 -0.066 0.000 2.090 166 K HA 0.435 4.737 4.320 -0.030 0.000 0.249 166 K C -0.218 176.338 176.600 -0.074 0.000 0.995 166 K CA -1.022 55.219 56.287 -0.076 0.000 0.914 166 K CB 0.887 33.328 32.500 -0.098 0.000 1.057 166 K HN 0.346 nan 8.250 nan 0.000 0.462 167 L N 1.930 123.110 121.223 -0.070 0.000 2.678 167 L HA -0.149 4.173 4.340 -0.030 0.000 0.285 167 L C 1.062 177.880 176.870 -0.086 0.000 1.233 167 L CA 2.297 57.093 54.840 -0.074 0.000 0.920 167 L CB -0.857 41.157 42.059 -0.075 0.000 1.176 167 L HN 1.063 nan 8.230 nan 0.000 0.495 168 G N 3.025 111.769 108.800 -0.095 0.000 2.175 168 G HA2 -0.124 3.818 3.960 -0.030 0.000 0.244 168 G HA3 -0.124 3.818 3.960 -0.030 0.000 0.244 168 G C 0.948 175.800 174.900 -0.080 0.000 0.982 168 G CA 0.283 45.312 45.100 -0.119 0.000 0.641 168 G HN 2.011 nan 8.290 nan 0.000 0.527 169 G N -0.897 107.901 108.800 -0.003 0.000 2.256 169 G HA2 -0.148 3.794 3.960 -0.030 0.000 0.272 169 G HA3 -0.148 3.794 3.960 -0.030 0.000 0.272 169 G C 0.107 175.043 174.900 0.061 0.000 1.076 169 G CA 0.814 45.989 45.100 0.124 0.000 0.882 169 G HN 0.831 nan 8.290 nan 0.000 0.497 170 R N -0.915 119.546 120.500 -0.065 0.000 2.589 170 R HA 0.710 5.032 4.340 -0.030 0.000 0.293 170 R C -0.985 175.184 176.300 -0.219 0.000 0.963 170 R CA -0.829 55.173 56.100 -0.164 0.000 0.905 170 R CB 1.936 32.138 30.300 -0.163 0.000 1.144 170 R HN 0.442 nan 8.270 nan 0.000 0.459 171 Y N -0.195 119.772 120.300 -0.555 0.000 2.479 171 Y HA 0.381 4.913 4.550 -0.030 0.000 0.338 171 Y C -1.390 174.322 175.900 -0.312 0.000 1.055 171 Y CA -0.286 57.543 58.100 -0.452 0.000 1.023 171 Y CB 2.378 40.496 38.460 -0.571 0.000 1.287 171 Y HN 0.503 nan 8.280 nan 0.000 0.447 172 T N 7.357 121.350 114.554 -0.936 0.000 2.971 172 T HA 0.401 4.732 4.350 -0.030 0.000 0.304 172 T C -2.951 171.276 174.700 -0.788 0.000 1.038 172 T CA -1.399 60.357 62.100 -0.572 0.000 1.007 172 T CB 1.895 70.566 68.868 -0.329 0.000 1.055 172 T HN 0.364 nan 8.240 nan 0.000 0.451 173 P HA 0.221 nan 4.420 nan 0.000 0.269 173 P C 0.308 177.509 177.300 -0.164 0.000 1.209 173 P CA -0.244 62.743 63.100 -0.187 0.000 0.776 173 P CB 0.462 32.194 31.700 0.052 0.000 0.876 174 M N 0.117 119.653 119.600 -0.106 0.000 2.534 174 M HA 0.082 4.544 4.480 -0.030 0.000 0.263 174 M C 0.871 177.153 176.300 -0.031 0.000 1.152 174 M CA 1.165 56.419 55.300 -0.076 0.000 1.145 174 M CB -0.371 32.193 32.600 -0.062 0.000 1.333 174 M HN 0.095 nan 8.290 nan 0.000 0.477 175 D N 0.962 121.360 120.400 -0.003 0.000 2.149 175 D HA 0.003 4.625 4.640 -0.030 0.000 0.201 175 D C 0.757 177.061 176.300 0.007 0.000 0.972 175 D CA 0.952 54.958 54.000 0.009 0.000 0.835 175 D CB 0.135 40.952 40.800 0.029 0.000 0.966 175 D HN 0.534 nan 8.370 nan 0.000 0.476 176 c N -1.321 117.285 118.600 0.010 0.000 3.323 176 c HA 0.695 5.247 4.570 -0.030 0.000 0.324 176 c C -0.451 173.641 174.090 0.003 0.000 1.428 176 c CA -1.442 54.892 56.329 0.008 0.000 1.368 176 c CB 0.876 43.398 42.510 0.020 0.000 1.731 176 c HN 0.011 nan 8.230 nan 0.000 0.455 177 I N 2.503 123.071 120.570 -0.003 0.000 2.321 177 I HA 0.396 4.548 4.170 -0.030 0.000 0.291 177 I C 0.448 176.560 176.117 -0.009 0.000 0.998 177 I CA 0.370 61.666 61.300 -0.008 0.000 1.227 177 I CB 1.581 39.571 38.000 -0.017 0.000 1.368 177 I HN 0.812 nan 8.210 nan 0.000 0.466 178 S N 7.936 123.640 115.700 0.007 0.000 2.499 178 S HA 0.426 4.878 4.470 -0.030 0.000 0.279 178 S C -1.270 173.285 174.600 -0.074 0.000 1.219 178 S CA -1.361 56.836 58.200 -0.006 0.000 1.062 178 S CB 1.114 64.374 63.200 0.099 0.000 0.978 178 S HN 0.503 nan 8.310 nan 0.000 0.489 179 P HA 0.096 nan 4.420 nan 0.000 0.249 179 P C -0.561 176.582 177.300 -0.263 0.000 1.229 179 P CA 0.239 63.174 63.100 -0.275 0.000 0.788 179 P CB -0.021 31.462 31.700 -0.362 0.000 1.072 180 H N 1.307 120.402 119.070 0.042 0.000 2.787 180 H HA 0.329 4.867 4.556 -0.030 0.000 0.275 180 H C 0.057 175.459 175.328 0.122 0.000 1.183 180 H CA -0.345 55.738 56.048 0.059 0.000 1.290 180 H CB 0.528 30.323 29.762 0.056 0.000 1.438 180 H HN 0.077 nan 8.280 nan 0.000 0.487 181 K N 3.137 123.662 120.400 0.208 0.000 2.300 181 K HA 0.329 4.631 4.320 -0.030 0.000 0.264 181 K C -0.502 176.288 176.600 0.316 0.000 1.083 181 K CA -0.446 56.006 56.287 0.275 0.000 0.958 181 K CB 1.234 33.780 32.500 0.077 0.000 1.318 181 K HN 0.195 nan 8.250 nan 0.000 0.448 182 V N 2.264 122.389 119.914 0.351 0.000 2.398 182 V HA 0.433 4.535 4.120 -0.030 0.000 0.286 182 V C 0.024 176.079 176.094 -0.065 0.000 1.026 182 V CA -1.035 61.332 62.300 0.111 0.000 0.868 182 V CB 1.378 33.291 31.823 0.149 0.000 0.982 182 V HN 0.740 nan 8.190 nan 0.000 0.443 183 A N 6.052 128.471 122.820 -0.668 0.000 2.260 183 A HA 0.813 5.115 4.320 -0.030 0.000 0.314 183 A C -0.656 176.753 177.584 -0.291 0.000 1.257 183 A CA -0.361 51.187 52.037 -0.814 0.000 0.871 183 A CB 0.120 18.264 19.000 -1.426 0.000 1.166 183 A HN 0.706 nan 8.150 nan 0.000 0.522 184 I N 4.186 124.770 120.570 0.022 0.000 2.304 184 I HA 0.240 4.392 4.170 -0.030 0.000 0.291 184 I C -0.358 175.803 176.117 0.073 0.000 1.018 184 I CA -0.042 61.301 61.300 0.071 0.000 1.260 184 I CB 1.076 39.230 38.000 0.257 0.000 1.390 184 I HN 0.392 nan 8.210 nan 0.000 0.475 185 I N 7.662 128.222 120.570 -0.017 0.000 2.312 185 I HA 0.377 4.529 4.170 -0.030 0.000 0.290 185 I C -0.018 176.142 176.117 0.072 0.000 1.008 185 I CA -0.428 60.910 61.300 0.063 0.000 1.226 185 I CB 0.818 38.887 38.000 0.115 0.000 1.371 185 I HN 0.398 nan 8.210 nan 0.000 0.468 186 I N 8.501 129.080 120.570 0.015 0.000 2.354 186 I HA 0.286 4.438 4.170 -0.030 0.000 0.286 186 I C -2.208 173.981 176.117 0.120 0.000 1.007 186 I CA -1.871 59.411 61.300 -0.029 0.000 1.167 186 I CB 2.044 39.868 38.000 -0.294 0.000 1.320 186 I HN 0.258 nan 8.210 nan 0.000 0.458 187 P HA 0.202 nan 4.420 nan 0.000 0.275 187 P C -1.082 176.522 177.300 0.507 0.000 1.227 187 P CA 0.103 63.387 63.100 0.308 0.000 0.781 187 P CB 1.054 32.921 31.700 0.279 0.000 0.906 188 F N 2.215 122.380 119.950 0.358 0.000 2.665 188 F HA 0.586 5.095 4.527 -0.030 0.000 0.308 188 F C -1.187 174.804 175.800 0.319 0.000 1.112 188 F CA -0.752 57.403 58.000 0.258 0.000 0.972 188 F CB 2.111 41.174 39.000 0.106 0.000 1.295 188 F HN 0.202 nan 8.300 nan 0.000 0.440 189 R N 4.384 124.515 120.500 -0.615 0.000 2.658 189 R HA 0.168 4.490 4.340 -0.030 0.000 0.287 189 R C -1.008 174.808 176.300 -0.807 0.000 1.209 189 R CA -0.548 55.283 56.100 -0.448 0.000 1.046 189 R CB 1.206 31.483 30.300 -0.038 0.000 1.247 189 R HN 0.894 nan 8.270 nan 0.000 0.405 190 N N 2.156 120.422 118.700 -0.723 0.000 2.688 190 N HA -0.198 4.524 4.740 -0.030 0.000 0.258 190 N C -0.892 174.313 175.510 -0.507 0.000 1.016 190 N CA 0.761 53.553 53.050 -0.431 0.000 0.747 190 N CB 0.001 38.362 38.487 -0.209 0.000 0.895 190 N HN 0.569 nan 8.380 nan 0.000 0.543 191 R N 0.535 120.612 120.500 -0.706 0.000 2.688 191 R HA 0.121 4.443 4.340 -0.030 0.000 0.396 191 R C 0.979 177.368 176.300 0.147 0.000 1.081 191 R CA -0.295 55.593 56.100 -0.354 0.000 1.093 191 R CB 0.260 30.336 30.300 -0.373 0.000 1.338 191 R HN 0.442 nan 8.270 nan 0.000 0.613 192 Q N 1.022 120.974 119.800 0.253 0.000 2.181 192 Q HA -0.145 4.177 4.340 -0.030 0.000 0.205 192 Q C 1.414 177.488 176.000 0.123 0.000 0.980 192 Q CA 1.754 57.712 55.803 0.258 0.000 0.862 192 Q CB 0.293 29.133 28.738 0.170 0.000 0.905 192 Q HN 0.142 nan 8.270 nan 0.000 0.429 193 E N -0.758 119.475 120.200 0.056 0.000 2.106 193 E HA -0.168 4.163 4.350 -0.030 0.000 0.192 193 E C 1.880 178.644 176.600 0.274 0.000 0.984 193 E CA 1.052 57.507 56.400 0.092 0.000 0.806 193 E CB -0.165 29.569 29.700 0.057 0.000 0.750 193 E HN 0.567 nan 8.360 nan 0.000 0.458 194 H N 0.457 119.645 119.070 0.197 0.000 2.389 194 H HA -0.006 4.532 4.556 -0.030 0.000 0.299 194 H C 2.230 177.726 175.328 0.280 0.000 1.081 194 H CA 0.477 56.665 56.048 0.233 0.000 1.345 194 H CB -0.484 29.362 29.762 0.140 0.000 1.393 194 H HN 0.102 nan 8.280 nan 0.000 0.520 195 L N 0.657 122.082 121.223 0.337 0.000 2.046 195 L HA -0.218 4.104 4.340 -0.030 0.000 0.208 195 L C 2.096 179.071 176.870 0.175 0.000 1.077 195 L CA 1.454 56.402 54.840 0.181 0.000 0.747 195 L CB -0.150 41.865 42.059 -0.073 0.000 0.896 195 L HN 0.246 nan 8.230 nan 0.000 0.432 196 K N -1.002 119.458 120.400 0.100 0.000 2.063 196 K HA -0.228 4.074 4.320 -0.030 0.000 0.208 196 K C 1.944 178.588 176.600 0.074 0.000 1.048 196 K CA 1.807 58.095 56.287 0.002 0.000 0.928 196 K CB -0.326 32.081 32.500 -0.155 0.000 0.713 196 K HN 0.290 nan 8.250 nan 0.000 0.442 197 Y N -0.975 119.500 120.300 0.290 0.000 2.242 197 Y HA -0.239 4.293 4.550 -0.030 0.000 0.291 197 Y C 2.315 178.519 175.900 0.506 0.000 1.137 197 Y CA 0.966 59.330 58.100 0.441 0.000 1.181 197 Y CB -0.227 38.553 38.460 0.534 0.000 0.989 197 Y HN 0.228 nan 8.280 nan 0.000 0.527 198 W N 0.739 122.266 121.300 0.378 0.000 2.333 198 W HA -0.246 4.395 4.660 -0.031 0.000 0.316 198 W C 1.824 178.427 176.519 0.141 0.000 1.215 198 W CA 1.977 59.465 57.345 0.239 0.000 1.278 198 W CB -0.464 29.071 29.460 0.125 0.000 1.154 198 W HN -0.035 nan 8.180 nan 0.000 0.486 199 L N -0.853 120.632 121.223 0.437 0.000 2.017 199 L HA -0.261 4.061 4.340 -0.030 0.000 0.208 199 L C 2.451 179.410 176.870 0.148 0.000 1.073 199 L CA 1.717 56.721 54.840 0.273 0.000 0.745 199 L CB -1.522 40.717 42.059 0.300 0.000 0.894 199 L HN 0.086 nan 8.230 nan 0.000 0.432 200 Y N -0.051 120.258 120.300 0.015 0.000 2.114 200 Y HA -0.334 4.197 4.550 -0.030 0.000 0.282 200 Y C 2.305 178.074 175.900 -0.219 0.000 1.165 200 Y CA 1.620 59.642 58.100 -0.131 0.000 1.148 200 Y CB -0.534 37.776 38.460 -0.250 0.000 0.972 200 Y HN 0.066 nan 8.280 nan 0.000 0.504 201 Y N -1.553 118.632 120.300 -0.192 0.000 2.301 201 Y HA -0.110 4.422 4.550 -0.029 0.000 0.295 201 Y C 2.359 177.970 175.900 -0.482 0.000 1.119 201 Y CA 0.470 58.336 58.100 -0.391 0.000 1.162 201 Y CB -0.198 38.132 38.460 -0.217 0.000 1.046 201 Y HN 0.058 nan 8.280 nan 0.000 0.538 202 L N -0.503 120.402 121.223 -0.529 0.000 2.093 202 L HA -0.215 4.107 4.340 -0.030 0.000 0.208 202 L C 2.243 178.759 176.870 -0.590 0.000 1.085 202 L CA 1.760 56.109 54.840 -0.819 0.000 0.755 202 L CB -1.320 39.739 42.059 -1.667 0.000 0.904 202 L HN 0.396 nan 8.230 nan 0.000 0.435 203 H N 0.046 118.921 119.070 -0.324 0.000 2.319 203 H HA -0.112 4.426 4.556 -0.030 0.000 0.297 203 H C -0.315 174.878 175.328 -0.225 0.000 1.097 203 H CA 1.748 57.695 56.048 -0.169 0.000 1.285 203 H CB -1.389 28.360 29.762 -0.022 0.000 1.368 203 H HN 0.258 nan 8.280 nan 0.000 0.495 204 P HA -0.076 nan 4.420 nan 0.000 0.217 204 P C 1.810 178.984 177.300 -0.210 0.000 1.151 204 P CA 0.981 63.981 63.100 -0.166 0.000 0.828 204 P CB -0.052 31.537 31.700 -0.186 0.000 0.788 205 I N -1.221 119.186 120.570 -0.272 0.000 2.142 205 I HA -0.232 3.920 4.170 -0.030 0.000 0.240 205 I C 2.196 178.125 176.117 -0.312 0.000 1.078 205 I CA 1.434 62.556 61.300 -0.296 0.000 1.343 205 I CB -0.704 37.065 38.000 -0.386 0.000 1.046 205 I HN -0.118 nan 8.210 nan 0.000 0.405 206 L N -0.095 120.874 121.223 -0.424 0.000 2.083 206 L HA -0.244 4.078 4.340 -0.030 0.000 0.209 206 L C 2.592 179.314 176.870 -0.247 0.000 1.083 206 L CA 1.399 55.954 54.840 -0.475 0.000 0.752 206 L CB -0.645 40.813 42.059 -1.001 0.000 0.899 206 L HN 0.316 nan 8.230 nan 0.000 0.433 207 Q N -0.384 119.275 119.800 -0.236 0.000 2.079 207 Q HA -0.162 4.160 4.340 -0.030 0.000 0.200 207 Q C 2.413 178.344 176.000 -0.116 0.000 0.974 207 Q CA 1.201 56.817 55.803 -0.312 0.000 0.840 207 Q CB -0.028 28.386 28.738 -0.539 0.000 0.898 207 Q HN 0.380 nan 8.270 nan 0.000 0.430 208 R N 0.509 120.933 120.500 -0.126 0.000 2.091 208 R HA -0.158 4.164 4.340 -0.030 0.000 0.238 208 R C 1.903 178.173 176.300 -0.050 0.000 1.136 208 R CA 1.346 57.396 56.100 -0.083 0.000 0.959 208 R CB -0.052 30.179 30.300 -0.115 0.000 0.856 208 R HN 0.353 nan 8.270 nan 0.000 0.437 209 Q N 0.462 120.224 119.800 -0.064 0.000 2.515 209 Q HA -0.071 4.250 4.340 -0.030 0.000 0.212 209 Q C -0.307 175.734 176.000 0.068 0.000 0.970 209 Q CA 0.241 56.032 55.803 -0.019 0.000 0.941 209 Q CB 0.260 28.971 28.738 -0.044 0.000 0.998 209 Q HN 0.276 nan 8.270 nan 0.000 0.518 210 Q N -0.027 119.840 119.800 0.111 0.000 2.463 210 Q HA -0.200 4.122 4.340 -0.030 0.000 0.299 210 Q C -0.989 175.179 176.000 0.280 0.000 1.353 210 Q CA 0.326 56.255 55.803 0.211 0.000 0.828 210 Q CB -2.006 26.822 28.738 0.150 0.000 1.157 210 Q HN 0.414 nan 8.270 nan 0.000 0.436 211 L N -0.089 121.345 121.223 0.351 0.000 2.334 211 L HA 0.456 4.778 4.340 -0.030 0.000 0.275 211 L C 0.446 177.650 176.870 0.557 0.000 1.036 211 L CA -0.887 54.200 54.840 0.412 0.000 0.807 211 L CB 0.910 43.169 42.059 0.332 0.000 1.231 211 L HN -0.045 nan 8.230 nan 0.000 0.438 212 D N 1.927 122.575 120.400 0.413 0.000 2.456 212 D HA 0.275 4.896 4.640 -0.030 0.000 0.219 212 D C -1.099 175.459 176.300 0.430 0.000 1.126 212 D CA -0.029 54.155 54.000 0.307 0.000 0.890 212 D CB 0.097 41.041 40.800 0.240 0.000 1.025 212 D HN 0.324 nan 8.370 nan 0.000 0.511 213 Y N 0.618 121.105 120.300 0.312 0.000 2.634 213 Y HA 0.850 5.382 4.550 -0.030 0.000 0.340 213 Y C -0.361 175.741 175.900 0.338 0.000 1.058 213 Y CA -1.459 56.845 58.100 0.339 0.000 1.081 213 Y CB 1.325 39.942 38.460 0.261 0.000 1.295 213 Y HN 0.206 nan 8.280 nan 0.000 0.487 214 G N 1.871 110.980 108.800 0.516 0.000 2.682 214 G HA2 0.600 4.542 3.960 -0.030 0.000 0.300 214 G HA3 0.600 4.542 3.960 -0.030 0.000 0.300 214 G C -1.957 173.166 174.900 0.372 0.000 1.391 214 G CA -0.935 44.385 45.100 0.366 0.000 0.990 214 G HN 0.534 nan 8.290 nan 0.000 0.501 215 I N 1.500 122.181 120.570 0.184 0.000 2.336 215 I HA 0.369 4.521 4.170 -0.030 0.000 0.292 215 I C -1.047 174.983 176.117 -0.145 0.000 0.991 215 I CA -1.304 60.096 61.300 0.168 0.000 1.227 215 I CB 0.760 38.933 38.000 0.288 0.000 1.366 215 I HN 0.347 nan 8.210 nan 0.000 0.466 216 Y N 4.925 125.264 120.300 0.065 0.000 2.326 216 Y HA 0.437 4.969 4.550 -0.030 0.000 0.329 216 Y C 0.044 175.944 175.900 0.001 0.000 0.973 216 Y CA -0.920 57.215 58.100 0.059 0.000 1.162 216 Y CB 1.916 40.399 38.460 0.038 0.000 1.147 216 Y HN 0.189 nan 8.280 nan 0.000 0.456 217 V N 5.681 125.665 119.914 0.117 0.000 2.350 217 V HA 0.308 4.410 4.120 -0.030 0.000 0.276 217 V C -0.196 175.955 176.094 0.094 0.000 1.028 217 V CA -0.643 61.653 62.300 -0.006 0.000 0.860 217 V CB 0.871 32.566 31.823 -0.213 0.000 0.990 217 V HN 0.499 nan 8.190 nan 0.000 0.453 218 I N 4.503 125.155 120.570 0.138 0.000 2.287 218 I HA 0.272 4.423 4.170 -0.030 0.000 0.290 218 I C 0.287 176.548 176.117 0.240 0.000 1.069 218 I CA -0.345 61.049 61.300 0.156 0.000 1.237 218 I CB 0.489 38.552 38.000 0.105 0.000 1.418 218 I HN 0.564 nan 8.210 nan 0.000 0.481 219 N N 5.696 124.554 118.700 0.264 0.000 2.411 219 N HA 0.037 4.759 4.740 -0.030 0.000 0.259 219 N C -0.125 175.549 175.510 0.274 0.000 1.103 219 N CA -0.076 53.207 53.050 0.389 0.000 0.954 219 N CB 0.781 39.496 38.487 0.379 0.000 1.085 219 N HN 0.528 nan 8.380 nan 0.000 0.485 220 Q N 3.273 123.242 119.800 0.280 0.000 2.323 220 Q HA 0.413 4.735 4.340 -0.030 0.000 0.257 220 Q C -0.517 175.603 176.000 0.199 0.000 1.022 220 Q CA -0.779 55.143 55.803 0.198 0.000 0.919 220 Q CB 0.476 29.317 28.738 0.172 0.000 1.220 220 Q HN 0.724 nan 8.270 nan 0.000 0.427 221 A N 3.536 126.460 122.820 0.173 0.000 2.346 221 A HA 0.676 4.978 4.320 -0.030 0.000 0.252 221 A C 0.667 178.338 177.584 0.144 0.000 1.089 221 A CA 0.584 52.713 52.037 0.153 0.000 0.797 221 A CB -0.072 19.011 19.000 0.138 0.000 1.047 221 A HN 1.225 nan 8.150 nan 0.000 0.494 222 G N -0.034 108.837 108.800 0.120 0.000 2.728 222 G HA2 -0.034 3.908 3.960 -0.030 0.000 0.294 222 G HA3 -0.034 3.908 3.960 -0.030 0.000 0.294 222 G C -0.179 174.786 174.900 0.107 0.000 1.342 222 G CA 0.136 45.300 45.100 0.106 0.000 0.866 222 G HN 0.823 nan 8.290 nan 0.000 0.534 223 E N -0.210 120.044 120.200 0.091 0.000 2.603 223 E HA 0.270 4.602 4.350 -0.030 0.000 0.211 223 E C 1.035 177.692 176.600 0.096 0.000 0.995 223 E CA 0.352 56.803 56.400 0.086 0.000 0.990 223 E CB 0.656 30.389 29.700 0.056 0.000 1.036 223 E HN 0.458 nan 8.360 nan 0.000 0.475 224 S N 1.341 117.109 115.700 0.113 0.000 2.606 224 S HA 0.179 4.631 4.470 -0.030 0.000 0.257 224 S C 0.803 175.534 174.600 0.219 0.000 1.327 224 S CA -0.319 57.947 58.200 0.110 0.000 0.984 224 S CB 0.504 63.750 63.200 0.077 0.000 0.941 224 S HN 0.139 nan 8.310 nan 0.000 0.576 225 M N 1.528 121.281 119.600 0.255 0.000 2.252 225 M HA 0.167 4.629 4.480 -0.030 0.000 0.333 225 M C -0.092 176.486 176.300 0.465 0.000 1.111 225 M CA -0.115 55.389 55.300 0.339 0.000 1.140 225 M CB -0.596 32.206 32.600 0.336 0.000 1.538 225 M HN 0.567 nan 8.290 nan 0.000 0.448 226 F N 3.595 123.669 119.950 0.206 0.000 2.578 226 F HA -0.012 4.496 4.527 -0.031 0.000 0.376 226 F C 0.812 176.661 175.800 0.082 0.000 1.085 226 F CA 0.439 58.522 58.000 0.137 0.000 1.260 226 F CB 0.110 39.162 39.000 0.087 0.000 1.095 226 F HN 0.481 nan 8.300 nan 0.000 0.573 227 N N 5.997 124.364 118.700 -0.556 0.000 2.904 227 N HA 0.130 4.851 4.740 -0.030 0.000 0.257 227 N C 1.125 176.189 175.510 -0.744 0.000 1.363 227 N CA -0.247 52.408 53.050 -0.658 0.000 0.856 227 N CB 0.182 38.076 38.487 -0.987 0.000 1.166 227 N HN 0.854 nan 8.380 nan 0.000 0.499 228 R N 2.011 122.142 120.500 -0.615 0.000 2.097 228 R HA -0.186 4.136 4.340 -0.030 0.000 0.236 228 R C 1.585 177.740 176.300 -0.242 0.000 1.135 228 R CA 2.304 58.181 56.100 -0.372 0.000 0.934 228 R CB -0.181 30.103 30.300 -0.027 0.000 0.846 228 R HN 0.413 nan 8.270 nan 0.000 0.431 229 A N 0.851 123.529 122.820 -0.237 0.000 1.940 229 A HA -0.210 4.092 4.320 -0.030 0.000 0.219 229 A C 2.143 179.679 177.584 -0.079 0.000 1.176 229 A CA 1.770 53.719 52.037 -0.147 0.000 0.631 229 A CB -0.529 18.336 19.000 -0.225 0.000 0.814 229 A HN 0.473 nan 8.150 nan 0.000 0.446 230 K N -0.418 119.856 120.400 -0.211 0.000 2.097 230 K HA 0.009 4.311 4.320 -0.030 0.000 0.205 230 K C 1.818 178.321 176.600 -0.163 0.000 1.050 230 K CA 1.007 57.180 56.287 -0.189 0.000 0.938 230 K CB -0.259 32.058 32.500 -0.304 0.000 0.718 230 K HN 0.491 nan 8.250 nan 0.000 0.442 231 L N 0.932 122.034 121.223 -0.202 0.000 2.083 231 L HA -0.180 4.142 4.340 -0.030 0.000 0.209 231 L C 2.250 179.106 176.870 -0.025 0.000 1.083 231 L CA 0.899 55.655 54.840 -0.140 0.000 0.752 231 L CB -0.330 41.632 42.059 -0.162 0.000 0.899 231 L HN 0.213 nan 8.230 nan 0.000 0.433 232 L N -0.565 120.691 121.223 0.054 0.000 2.093 232 L HA -0.190 4.131 4.340 -0.030 0.000 0.208 232 L C 2.326 179.287 176.870 0.152 0.000 1.085 232 L CA 0.892 55.863 54.840 0.218 0.000 0.755 232 L CB -0.667 41.580 42.059 0.313 0.000 0.904 232 L HN 0.337 nan 8.230 nan 0.000 0.435 233 N N -0.040 118.696 118.700 0.061 0.000 2.120 233 N HA -0.143 4.579 4.740 -0.030 0.000 0.188 233 N C 1.897 177.416 175.510 0.015 0.000 1.024 233 N CA 1.144 54.222 53.050 0.047 0.000 0.852 233 N CB -0.409 38.083 38.487 0.009 0.000 1.003 233 N HN 0.082 nan 8.380 nan 0.000 0.424 234 V N 0.674 120.505 119.914 -0.138 0.000 2.343 234 V HA -0.161 3.941 4.120 -0.030 0.000 0.247 234 V C 2.405 178.414 176.094 -0.142 0.000 1.051 234 V CA 2.009 64.094 62.300 -0.358 0.000 1.036 234 V CB -1.232 30.235 31.823 -0.592 0.000 0.654 234 V HN 0.349 nan 8.190 nan 0.000 0.451 235 G N -0.815 107.964 108.800 -0.034 0.000 2.440 235 G HA2 -0.333 3.608 3.960 -0.030 0.000 0.218 235 G HA3 -0.333 3.608 3.960 -0.030 0.000 0.218 235 G C 1.547 176.407 174.900 -0.067 0.000 1.154 235 G CA 1.097 46.192 45.100 -0.009 0.000 0.767 235 G HN 0.493 nan 8.290 nan 0.000 0.552 236 F N 1.518 121.346 119.950 -0.203 0.000 2.046 236 F HA -0.022 4.488 4.527 -0.029 0.000 0.297 236 F C 2.692 178.353 175.800 -0.232 0.000 1.123 236 F CA 2.031 59.770 58.000 -0.436 0.000 1.199 236 F CB -0.058 38.402 39.000 -0.900 0.000 0.972 236 F HN -0.060 nan 8.300 nan 0.000 0.474 237 K N 0.164 120.551 120.400 -0.021 0.000 2.057 237 K HA -0.161 4.141 4.320 -0.030 0.000 0.207 237 K C 2.012 178.595 176.600 -0.028 0.000 1.049 237 K CA 1.564 57.846 56.287 -0.008 0.000 0.931 237 K CB -0.416 32.212 32.500 0.215 0.000 0.714 237 K HN 0.364 nan 8.250 nan 0.000 0.440 238 E N 0.446 120.644 120.200 -0.003 0.000 2.072 238 E HA -0.120 4.212 4.350 -0.030 0.000 0.191 238 E C 1.999 178.563 176.600 -0.061 0.000 0.985 238 E CA 0.939 57.358 56.400 0.031 0.000 0.801 238 E CB -0.167 29.579 29.700 0.077 0.000 0.750 238 E HN 0.253 nan 8.360 nan 0.000 0.452 239 A N 1.314 123.951 122.820 -0.305 0.000 1.902 239 A HA -0.158 4.144 4.320 -0.030 0.000 0.217 239 A C 2.146 179.755 177.584 0.041 0.000 1.181 239 A CA 0.999 52.737 52.037 -0.498 0.000 0.623 239 A CB -0.507 17.952 19.000 -0.902 0.000 0.818 239 A HN 0.161 nan 8.150 nan 0.000 0.443 240 L N -0.035 121.175 121.223 -0.022 0.000 2.261 240 L HA -0.136 4.186 4.340 -0.030 0.000 0.216 240 L C 2.115 179.011 176.870 0.044 0.000 1.114 240 L CA 1.727 56.580 54.840 0.021 0.000 0.777 240 L CB -0.743 41.210 42.059 -0.177 0.000 0.910 240 L HN 0.413 nan 8.230 nan 0.000 0.440 241 K N -0.983 119.452 120.400 0.058 0.000 2.288 241 K HA -0.103 4.199 4.320 -0.030 0.000 0.201 241 K C 1.361 178.024 176.600 0.105 0.000 1.048 241 K CA 0.966 57.297 56.287 0.074 0.000 0.956 241 K CB 0.058 32.609 32.500 0.085 0.000 0.746 241 K HN 0.269 nan 8.250 nan 0.000 0.461 242 D N -1.012 119.492 120.400 0.173 0.000 2.216 242 D HA -0.012 4.610 4.640 -0.030 0.000 0.208 242 D C -0.201 176.196 176.300 0.161 0.000 0.960 242 D CA 1.027 55.146 54.000 0.199 0.000 0.861 242 D CB 0.276 41.294 40.800 0.364 0.000 0.985 242 D HN -0.002 nan 8.370 nan 0.000 0.493 243 Y N 0.268 120.484 120.300 -0.141 0.000 2.656 243 Y HA 0.156 4.688 4.550 -0.030 0.000 0.334 243 Y C -1.446 174.215 175.900 -0.398 0.000 1.179 243 Y CA -1.704 56.167 58.100 -0.381 0.000 1.050 243 Y CB 1.200 39.213 38.460 -0.745 0.000 1.308 243 Y HN -0.212 nan 8.280 nan 0.000 0.456 244 D N 2.263 122.230 120.400 -0.723 0.000 2.688 244 D HA 0.079 4.700 4.640 -0.030 0.000 0.228 244 D C -0.647 175.332 176.300 -0.535 0.000 1.116 244 D CA 0.067 53.767 54.000 -0.500 0.000 1.023 244 D CB -1.218 39.345 40.800 -0.395 0.000 1.100 244 D HN 0.349 nan 8.370 nan 0.000 0.487 245 Y N 1.307 121.439 120.300 -0.280 0.000 2.578 245 Y HA -0.017 4.515 4.550 -0.030 0.000 0.339 245 Y C 1.785 177.541 175.900 -0.241 0.000 1.231 245 Y CA -0.082 57.838 58.100 -0.300 0.000 1.461 245 Y CB 0.550 38.714 38.460 -0.494 0.000 1.323 245 Y HN 0.280 nan 8.280 nan 0.000 0.590 246 N N -0.016 118.667 118.700 -0.028 0.000 2.159 246 N HA 0.124 4.846 4.740 -0.030 0.000 0.217 246 N C -1.001 174.547 175.510 0.064 0.000 1.223 246 N CA -0.191 52.894 53.050 0.057 0.000 0.896 246 N CB 0.480 38.997 38.487 0.049 0.000 1.064 246 N HN 0.390 nan 8.380 nan 0.000 0.518 247 c N 0.423 118.915 118.600 -0.181 0.000 2.782 247 c HA 0.736 5.288 4.570 -0.030 0.000 0.328 247 c C -1.998 171.749 174.090 -0.571 0.000 1.145 247 c CA -1.011 55.242 56.329 -0.125 0.000 1.358 247 c CB -0.303 42.215 42.510 0.013 0.000 1.841 247 c HN 0.245 nan 8.230 nan 0.000 0.477 248 F N 4.815 124.720 119.950 -0.075 0.000 2.477 248 F HA 0.579 5.087 4.527 -0.030 0.000 0.335 248 F C 0.116 175.584 175.800 -0.553 0.000 1.130 248 F CA -0.749 57.019 58.000 -0.387 0.000 0.948 248 F CB 1.879 40.591 39.000 -0.480 0.000 1.154 248 F HN 0.320 nan 8.300 nan 0.000 0.439 249 V N 4.369 124.036 119.914 -0.412 0.000 2.394 249 V HA 0.358 4.460 4.120 -0.030 0.000 0.282 249 V C -0.613 175.213 176.094 -0.447 0.000 1.031 249 V CA -0.773 61.348 62.300 -0.299 0.000 0.881 249 V CB 1.123 32.896 31.823 -0.084 0.000 0.982 249 V HN 0.472 nan 8.190 nan 0.000 0.451 250 F N 3.275 123.302 119.950 0.129 0.000 2.388 250 F HA 0.604 5.114 4.527 -0.030 0.000 0.358 250 F C 0.493 176.333 175.800 0.067 0.000 1.122 250 F CA -0.193 57.885 58.000 0.130 0.000 1.056 250 F CB 1.814 40.936 39.000 0.203 0.000 1.155 250 F HN 0.417 nan 8.300 nan 0.000 0.461 251 S N 2.606 118.428 115.700 0.204 0.000 2.557 251 S HA 0.386 4.838 4.470 -0.030 0.000 0.291 251 S C -0.943 173.734 174.600 0.129 0.000 1.116 251 S CA -0.950 57.361 58.200 0.184 0.000 0.992 251 S CB 0.752 64.141 63.200 0.315 0.000 1.028 251 S HN 0.479 nan 8.310 nan 0.000 0.484 252 D N 2.396 122.887 120.400 0.150 0.000 2.382 252 D HA 0.083 4.705 4.640 -0.030 0.000 0.240 252 D C 1.783 178.137 176.300 0.091 0.000 1.146 252 D CA -0.099 53.978 54.000 0.129 0.000 0.897 252 D CB 1.192 42.077 40.800 0.142 0.000 1.197 252 D HN 0.417 nan 8.370 nan 0.000 0.432 253 V N -0.563 119.381 119.914 0.050 0.000 2.759 253 V HA -0.166 3.936 4.120 -0.030 0.000 0.256 253 V C 1.062 177.271 176.094 0.191 0.000 1.080 253 V CA 1.404 63.719 62.300 0.026 0.000 1.101 253 V CB -0.730 31.188 31.823 0.159 0.000 0.698 253 V HN 0.452 nan 8.190 nan 0.000 0.477 254 D N -0.133 120.324 120.400 0.095 0.000 2.358 254 D HA 0.212 4.833 4.640 -0.030 0.000 0.224 254 D C 0.188 176.497 176.300 0.015 0.000 1.123 254 D CA -0.039 53.922 54.000 -0.065 0.000 0.833 254 D CB -0.305 40.370 40.800 -0.208 0.000 0.946 254 D HN 0.479 nan 8.370 nan 0.000 0.505 255 L N 0.727 122.066 121.223 0.193 0.000 2.356 255 L HA 0.452 4.774 4.340 -0.030 0.000 0.277 255 L C -0.720 176.299 176.870 0.248 0.000 0.996 255 L CA -0.910 54.044 54.840 0.191 0.000 0.822 255 L CB 2.140 44.321 42.059 0.204 0.000 1.256 255 L HN -0.095 nan 8.230 nan 0.000 0.413 256 I N 4.669 125.331 120.570 0.153 0.000 2.436 256 I HA 0.405 4.557 4.170 -0.030 0.000 0.289 256 I C -2.313 173.809 176.117 0.007 0.000 1.010 256 I CA -2.214 59.107 61.300 0.034 0.000 1.098 256 I CB 2.083 40.077 38.000 -0.010 0.000 1.266 256 I HN 0.287 nan 8.210 nan 0.000 0.434 257 P HA 0.304 nan 4.420 nan 0.000 0.279 257 P C -0.048 177.209 177.300 -0.072 0.000 1.239 257 P CA -0.408 62.698 63.100 0.010 0.000 0.789 257 P CB 1.233 32.978 31.700 0.076 0.000 0.933 258 M N 0.945 120.521 119.600 -0.040 0.000 2.428 258 M HA 0.128 4.590 4.480 -0.030 0.000 0.239 258 M C 0.611 176.872 176.300 -0.064 0.000 1.121 258 M CA 0.466 55.718 55.300 -0.081 0.000 1.019 258 M CB -0.075 32.480 32.600 -0.076 0.000 1.485 258 M HN 0.300 nan 8.290 nan 0.000 0.484 259 N N 0.848 119.531 118.700 -0.029 0.000 2.519 259 N HA 0.038 4.760 4.740 -0.030 0.000 0.291 259 N C -0.810 174.712 175.510 0.020 0.000 1.107 259 N CA -0.122 52.934 53.050 0.010 0.000 0.904 259 N CB 1.235 39.746 38.487 0.039 0.000 1.500 259 N HN 0.067 nan 8.380 nan 0.000 0.510 260 D N 1.718 122.103 120.400 -0.026 0.000 2.392 260 D HA -0.090 4.532 4.640 -0.030 0.000 0.228 260 D C 0.552 176.796 176.300 -0.092 0.000 1.003 260 D CA 0.853 54.800 54.000 -0.087 0.000 0.917 260 D CB -0.208 40.502 40.800 -0.150 0.000 0.890 260 D HN 0.580 nan 8.370 nan 0.000 0.532 261 H N -0.691 118.381 119.070 0.003 0.000 2.551 261 H HA 0.129 4.667 4.556 -0.030 0.000 0.266 261 H C 0.323 175.685 175.328 0.057 0.000 0.977 261 H CA 0.206 56.271 56.048 0.028 0.000 1.163 261 H CB 0.024 29.797 29.762 0.019 0.000 1.381 261 H HN -0.019 nan 8.280 nan 0.000 0.581 262 N N 1.623 120.415 118.700 0.154 0.000 2.739 262 N HA -0.028 4.694 4.740 -0.030 0.000 0.266 262 N C -0.859 174.773 175.510 0.203 0.000 1.168 262 N CA -0.012 53.122 53.050 0.140 0.000 1.055 262 N CB -0.131 38.428 38.487 0.120 0.000 1.393 262 N HN 0.076 nan 8.380 nan 0.000 0.514 263 T N 3.237 117.915 114.554 0.207 0.000 2.902 263 T HA -0.035 4.297 4.350 -0.030 0.000 0.301 263 T C 0.361 175.223 174.700 0.269 0.000 1.012 263 T CA 0.296 62.524 62.100 0.214 0.000 1.151 263 T CB 0.164 69.136 68.868 0.175 0.000 0.946 263 T HN 0.231 nan 8.240 nan 0.000 0.542 264 Y N 4.620 124.914 120.300 -0.010 0.000 2.830 264 Y HA 0.289 4.821 4.550 -0.030 0.000 0.371 264 Y C 1.006 176.893 175.900 -0.021 0.000 1.246 264 Y CA -0.919 57.175 58.100 -0.011 0.000 1.890 264 Y CB -0.827 37.593 38.460 -0.067 0.000 1.995 264 Y HN 0.601 nan 8.280 nan 0.000 0.430 265 R N -1.851 118.688 120.500 0.065 0.000 2.906 265 R HA 0.768 5.090 4.340 -0.030 0.000 0.258 265 R C -1.408 174.931 176.300 0.065 0.000 1.156 265 R CA -0.742 55.319 56.100 -0.064 0.000 0.996 265 R CB 0.084 30.106 30.300 -0.464 0.000 1.259 265 R HN 0.064 nan 8.270 nan 0.000 0.462 266 c N 0.294 118.890 118.600 -0.007 0.000 2.398 266 c HA 0.738 5.290 4.570 -0.030 0.000 0.364 266 c C -0.503 173.601 174.090 0.022 0.000 1.219 266 c CA -0.173 56.258 56.329 0.171 0.000 2.312 266 c CB -0.190 42.426 42.510 0.176 0.000 2.428 266 c HN 0.542 nan 8.230 nan 0.000 0.564 267 F N -0.059 119.947 119.950 0.094 0.000 2.740 267 F HA 0.342 4.852 4.527 -0.029 0.000 0.357 267 F C 1.502 177.365 175.800 0.104 0.000 1.141 267 F CA -0.654 57.402 58.000 0.093 0.000 1.044 267 F CB 0.580 39.626 39.000 0.077 0.000 1.430 267 F HN 0.471 nan 8.300 nan 0.000 0.518 268 S N -0.654 115.215 115.700 0.282 0.000 2.469 268 S HA -0.038 4.414 4.470 -0.030 0.000 0.238 268 S C 0.281 174.981 174.600 0.166 0.000 0.998 268 S CA 0.792 59.101 58.200 0.181 0.000 0.957 268 S CB -0.260 63.028 63.200 0.147 0.000 0.764 268 S HN 0.341 nan 8.310 nan 0.000 0.514 269 Q N -0.258 119.659 119.800 0.196 0.000 2.451 269 Q HA 0.443 4.765 4.340 -0.030 0.000 0.281 269 Q C -3.010 173.102 176.000 0.186 0.000 1.099 269 Q CA -2.594 53.294 55.803 0.141 0.000 0.806 269 Q CB 1.041 29.835 28.738 0.093 0.000 1.419 269 Q HN -0.054 nan 8.270 nan 0.000 0.427 270 P HA 0.030 nan 4.420 nan 0.000 0.264 270 P C -0.574 176.903 177.300 0.295 0.000 1.183 270 P CA 0.223 63.474 63.100 0.250 0.000 0.763 270 P CB 0.474 32.246 31.700 0.121 0.000 0.807 271 R N 2.382 123.086 120.500 0.340 0.000 2.343 271 R HA 0.285 4.607 4.340 -0.030 0.000 0.320 271 R C -0.790 175.598 176.300 0.146 0.000 0.956 271 R CA -0.418 55.782 56.100 0.168 0.000 0.836 271 R CB 0.226 30.556 30.300 0.050 0.000 1.151 271 R HN 0.534 nan 8.270 nan 0.000 0.450 272 H N 5.906 124.970 119.070 -0.010 0.000 2.594 272 H HA 0.246 4.785 4.556 -0.029 0.000 0.304 272 H C 0.353 175.565 175.328 -0.194 0.000 1.068 272 H CA -0.283 55.638 56.048 -0.211 0.000 1.308 272 H CB 0.978 30.690 29.762 -0.084 0.000 1.409 272 H HN 0.682 nan 8.280 nan 0.000 0.460 273 I N 2.937 123.204 120.570 -0.505 0.000 2.628 273 I HA -0.120 4.032 4.170 -0.030 0.000 0.255 273 I C 1.129 177.001 176.117 -0.407 0.000 1.119 273 I CA 0.375 61.420 61.300 -0.424 0.000 1.448 273 I CB 0.117 37.864 38.000 -0.421 0.000 1.133 273 I HN 0.470 nan 8.210 nan 0.000 0.438 274 S N 1.919 117.333 115.700 -0.477 0.000 4.087 274 S HA 0.172 4.624 4.470 -0.030 0.000 0.213 274 S C 1.075 175.535 174.600 -0.233 0.000 1.415 274 S CA -0.500 57.578 58.200 -0.205 0.000 0.893 274 S CB -0.107 63.087 63.200 -0.009 0.000 1.529 274 S HN 0.270 nan 8.310 nan 0.000 0.457 275 V N -0.715 119.077 119.914 -0.204 0.000 2.488 275 V HA 0.441 4.543 4.120 -0.030 0.000 0.246 275 V C 0.984 177.152 176.094 0.123 0.000 1.046 275 V CA 0.815 63.089 62.300 -0.042 0.000 1.053 275 V CB -0.910 30.885 31.823 -0.047 0.000 0.679 275 V HN 0.882 nan 8.190 nan 0.000 0.458 276 A N 0.956 123.861 122.820 0.141 0.000 2.709 276 A HA 0.800 5.102 4.320 -0.030 0.000 0.332 276 A C -0.321 177.445 177.584 0.304 0.000 1.241 276 A CA -0.509 51.666 52.037 0.229 0.000 0.782 276 A CB 0.153 19.288 19.000 0.224 0.000 1.109 276 A HN 0.451 nan 8.150 nan 0.000 0.472 277 M N 1.111 120.844 119.600 0.222 0.000 2.314 277 M HA 0.241 4.703 4.480 -0.030 0.000 0.342 277 M C 0.913 177.032 176.300 -0.301 0.000 1.171 277 M CA -0.615 54.727 55.300 0.071 0.000 1.098 277 M CB 1.061 33.710 32.600 0.082 0.000 1.559 277 M HN 0.695 nan 8.290 nan 0.000 0.459 278 D N 0.941 120.987 120.400 -0.589 0.000 2.117 278 D HA -0.198 4.424 4.640 -0.030 0.000 0.197 278 D C 1.476 177.406 176.300 -0.616 0.000 0.987 278 D CA 1.410 54.760 54.000 -1.083 0.000 0.829 278 D CB -0.430 39.928 40.800 -0.736 0.000 0.961 278 D HN 0.609 nan 8.370 nan 0.000 0.460 279 K N -0.311 119.776 120.400 -0.522 0.000 2.293 279 K HA -0.155 4.147 4.320 -0.030 0.000 0.204 279 K C 0.326 176.513 176.600 -0.688 0.000 1.045 279 K CA 0.978 56.883 56.287 -0.637 0.000 0.933 279 K CB -0.247 31.746 32.500 -0.846 0.000 0.736 279 K HN 0.285 nan 8.250 nan 0.000 0.463 280 F N -0.347 119.486 119.950 -0.196 0.000 2.805 280 F HA 0.274 4.784 4.527 -0.027 0.000 0.317 280 F C 0.809 176.518 175.800 -0.151 0.000 1.146 280 F CA -0.178 57.734 58.000 -0.146 0.000 1.265 280 F CB 1.361 40.283 39.000 -0.129 0.000 0.992 280 F HN 0.079 nan 8.300 nan 0.000 0.511 281 G N 0.222 108.939 108.800 -0.137 0.000 2.272 281 G HA2 -0.354 3.588 3.960 -0.030 0.000 0.280 281 G HA3 -0.354 3.588 3.960 -0.030 0.000 0.280 281 G C 0.273 175.171 174.900 -0.002 0.000 1.067 281 G CA -0.069 44.962 45.100 -0.115 0.000 0.902 281 G HN 0.511 nan 8.290 nan 0.000 0.500 282 F N -1.505 118.485 119.950 0.066 0.000 3.048 282 F HA -0.247 4.263 4.527 -0.030 0.000 0.269 282 F C 1.170 177.009 175.800 0.065 0.000 0.960 282 F CA 1.335 59.370 58.000 0.058 0.000 0.909 282 F CB -1.807 37.209 39.000 0.026 0.000 0.837 282 F HN 1.128 nan 8.300 nan 0.000 0.768 283 S N -1.090 114.725 115.700 0.191 0.000 2.588 283 S HA 0.748 5.199 4.470 -0.030 0.000 0.275 283 S C -0.841 173.810 174.600 0.085 0.000 1.130 283 S CA -1.324 56.954 58.200 0.129 0.000 0.855 283 S CB 2.197 65.451 63.200 0.090 0.000 1.116 283 S HN 0.195 nan 8.310 nan 0.000 0.472 284 L N 3.141 124.384 121.223 0.034 0.000 2.360 284 L HA 0.416 4.738 4.340 -0.030 0.000 0.276 284 L C -1.090 175.660 176.870 -0.200 0.000 1.121 284 L CA -1.658 53.157 54.840 -0.042 0.000 0.845 284 L CB 0.218 42.285 42.059 0.015 0.000 1.143 284 L HN 0.620 nan 8.230 nan 0.000 0.452 285 P HA -0.119 nan 4.420 nan 0.000 0.218 285 P C -0.972 176.255 177.300 -0.122 0.000 1.149 285 P CA 1.287 64.078 63.100 -0.516 0.000 0.817 285 P CB 0.020 31.012 31.700 -1.180 0.000 0.785 286 Y N -6.559 113.585 120.300 -0.259 0.000 2.604 286 Y HA 0.414 4.950 4.550 -0.023 0.000 0.331 286 Y C 0.775 176.616 175.900 -0.098 0.000 1.158 286 Y CA -1.146 56.861 58.100 -0.155 0.000 1.056 286 Y CB 0.320 38.681 38.460 -0.165 0.000 1.330 286 Y HN -0.374 nan 8.280 nan 0.000 0.457 287 V N 1.566 121.476 119.914 -0.007 0.000 2.568 287 V HA -0.240 3.862 4.120 -0.030 0.000 0.253 287 V C 1.155 177.145 176.094 -0.175 0.000 1.072 287 V CA 2.464 64.728 62.300 -0.060 0.000 1.084 287 V CB -0.379 31.443 31.823 -0.002 0.000 0.676 287 V HN 0.940 nan 8.190 nan 0.000 0.469 288 Q N -1.171 118.472 119.800 -0.261 0.000 2.322 288 Q HA 0.084 4.406 4.340 -0.030 0.000 0.203 288 Q C 0.141 175.694 176.000 -0.745 0.000 0.923 288 Q CA -0.078 55.207 55.803 -0.862 0.000 0.949 288 Q CB -0.217 27.997 28.738 -0.873 0.000 1.039 288 Q HN 0.736 nan 8.270 nan 0.000 0.496 289 Y N 0.255 119.980 120.300 -0.957 0.000 2.436 289 Y HA 0.160 4.692 4.550 -0.030 0.000 0.336 289 Y C -0.310 175.179 175.900 -0.685 0.000 1.049 289 Y CA -0.973 56.505 58.100 -1.037 0.000 1.294 289 Y CB 0.163 37.830 38.460 -1.322 0.000 1.179 289 Y HN 0.131 nan 8.280 nan 0.000 0.520 290 F N 5.258 124.508 119.950 -1.167 0.000 2.810 290 F HA 0.504 5.012 4.527 -0.031 0.000 0.353 290 F C 0.495 175.766 175.800 -0.882 0.000 1.227 290 F CA -0.510 56.840 58.000 -1.083 0.000 1.210 290 F CB -0.031 38.700 39.000 -0.447 0.000 1.039 290 F HN 0.606 nan 8.300 nan 0.000 0.509 291 G N -0.414 107.564 108.800 -1.368 0.000 2.535 291 G HA2 0.484 4.426 3.960 -0.030 0.000 0.303 291 G HA3 0.484 4.426 3.960 -0.030 0.000 0.303 291 G C 0.700 175.429 174.900 -0.285 0.000 1.237 291 G CA 0.086 44.806 45.100 -0.633 0.000 0.986 291 G HN 0.859 nan 8.290 nan 0.000 0.494 292 G N -1.781 107.032 108.800 0.022 0.000 4.163 292 G HA2 -0.155 3.787 3.960 -0.030 0.000 0.300 292 G HA3 -0.155 3.787 3.960 -0.030 0.000 0.300 292 G C -0.055 174.873 174.900 0.048 0.000 1.488 292 G CA 0.626 45.800 45.100 0.122 0.000 1.052 292 G HN 1.708 nan 8.290 nan 0.000 0.687 293 V N 1.678 121.574 119.914 -0.030 0.000 2.577 293 V HA 0.762 4.864 4.120 -0.030 0.000 0.303 293 V C 0.103 176.071 176.094 -0.211 0.000 1.042 293 V CA 0.283 62.541 62.300 -0.070 0.000 0.872 293 V CB 1.559 33.342 31.823 -0.067 0.000 0.998 293 V HN 1.706 nan 8.190 nan 0.000 0.423 294 S N 2.659 118.264 115.700 -0.158 0.000 2.638 294 S HA 0.986 5.438 4.470 -0.030 0.000 0.274 294 S C -0.769 173.861 174.600 0.051 0.000 1.157 294 S CA -0.450 57.621 58.200 -0.215 0.000 0.826 294 S CB 2.351 65.155 63.200 -0.660 0.000 1.139 294 S HN 1.627 nan 8.310 nan 0.000 0.474 295 A N 0.678 123.584 122.820 0.144 0.000 2.398 295 A HA 0.793 5.095 4.320 -0.030 0.000 0.301 295 A C -1.743 176.090 177.584 0.415 0.000 1.041 295 A CA -0.559 51.618 52.037 0.233 0.000 0.711 295 A CB 0.941 20.010 19.000 0.114 0.000 1.240 295 A HN 0.672 nan 8.150 nan 0.000 0.420 296 L N 1.763 123.303 121.223 0.527 0.000 2.386 296 L HA 0.576 4.897 4.340 -0.030 0.000 0.271 296 L C 0.881 178.040 176.870 0.483 0.000 0.993 296 L CA -0.085 55.083 54.840 0.546 0.000 0.819 296 L CB 2.078 44.566 42.059 0.715 0.000 1.294 296 L HN 0.849 nan 8.230 nan 0.000 0.414 297 S N 1.361 117.292 115.700 0.386 0.000 2.589 297 S HA 0.147 4.599 4.470 -0.030 0.000 0.265 297 S C 1.132 176.012 174.600 0.467 0.000 1.342 297 S CA -0.272 58.144 58.200 0.358 0.000 1.005 297 S CB 0.671 64.026 63.200 0.259 0.000 0.909 297 S HN 0.706 nan 8.310 nan 0.000 0.555 298 K N 0.100 120.812 120.400 0.520 0.000 2.103 298 K HA -0.188 4.114 4.320 -0.030 0.000 0.207 298 K C 2.242 179.073 176.600 0.385 0.000 1.048 298 K CA 1.402 58.046 56.287 0.594 0.000 0.930 298 K CB -0.203 32.634 32.500 0.562 0.000 0.716 298 K HN 0.676 nan 8.250 nan 0.000 0.444 299 Q N 0.589 120.557 119.800 0.281 0.000 2.079 299 Q HA -0.179 4.143 4.340 -0.030 0.000 0.200 299 Q C 2.016 178.113 176.000 0.162 0.000 0.974 299 Q CA 1.643 57.561 55.803 0.191 0.000 0.840 299 Q CB 0.074 28.901 28.738 0.148 0.000 0.898 299 Q HN 0.492 nan 8.270 nan 0.000 0.430 300 Q N -0.810 119.107 119.800 0.195 0.000 2.124 300 Q HA -0.150 4.172 4.340 -0.030 0.000 0.202 300 Q C 1.804 177.881 176.000 0.128 0.000 0.977 300 Q CA 1.390 57.287 55.803 0.156 0.000 0.850 300 Q CB -0.185 28.673 28.738 0.200 0.000 0.901 300 Q HN 0.275 nan 8.270 nan 0.000 0.429 301 F N 0.576 120.524 119.950 -0.003 0.000 2.084 301 F HA -0.221 4.288 4.527 -0.030 0.000 0.296 301 F C 1.663 177.281 175.800 -0.303 0.000 1.111 301 F CA 0.941 58.806 58.000 -0.226 0.000 1.224 301 F CB -0.069 38.667 39.000 -0.440 0.000 0.991 301 F HN 0.023 nan 8.300 nan 0.000 0.471 302 L N -0.080 121.132 121.223 -0.019 0.000 2.083 302 L HA -0.200 4.122 4.340 -0.030 0.000 0.209 302 L C 2.815 179.610 176.870 -0.125 0.000 1.083 302 L CA 1.957 56.749 54.840 -0.080 0.000 0.752 302 L CB -1.728 40.378 42.059 0.078 0.000 0.899 302 L HN 0.302 nan 8.230 nan 0.000 0.433 303 S N -0.107 115.553 115.700 -0.068 0.000 2.387 303 S HA -0.159 4.293 4.470 -0.030 0.000 0.230 303 S C 1.683 176.218 174.600 -0.109 0.000 1.035 303 S CA 1.475 59.639 58.200 -0.061 0.000 1.014 303 S CB -0.306 62.882 63.200 -0.021 0.000 0.836 303 S HN 0.526 nan 8.310 nan 0.000 0.466 304 I N -1.006 119.456 120.570 -0.181 0.000 3.861 304 I HA 0.347 4.499 4.170 -0.030 0.000 0.329 304 I C 0.529 176.492 176.117 -0.258 0.000 1.321 304 I CA 0.152 61.340 61.300 -0.186 0.000 1.126 304 I CB -0.959 36.934 38.000 -0.177 0.000 1.018 304 I HN 0.378 nan 8.210 nan 0.000 0.407 305 N N 2.035 120.557 118.700 -0.297 0.000 2.735 305 N HA -0.184 4.538 4.740 -0.030 0.000 0.248 305 N C 0.808 176.011 175.510 -0.512 0.000 1.083 305 N CA 0.206 53.072 53.050 -0.307 0.000 0.703 305 N CB -0.996 37.384 38.487 -0.178 0.000 1.005 305 N HN 0.936 nan 8.380 nan 0.000 0.550 306 G N -0.684 107.516 108.800 -1.000 0.000 2.575 306 G HA2 -0.314 3.628 3.960 -0.030 0.000 0.267 306 G HA3 -0.314 3.628 3.960 -0.030 0.000 0.267 306 G C -0.353 174.024 174.900 -0.871 0.000 1.264 306 G CA 0.374 44.403 45.100 -1.785 0.000 0.935 306 G HN 0.301 nan 8.290 nan 0.000 0.568 307 F N 2.290 121.872 119.950 -0.613 0.000 2.497 307 F HA 0.654 5.164 4.527 -0.028 0.000 0.331 307 F C -1.341 174.311 175.800 -0.246 0.000 1.060 307 F CA -2.270 55.504 58.000 -0.377 0.000 0.989 307 F CB 0.927 39.731 39.000 -0.327 0.000 1.245 307 F HN 0.375 nan 8.300 nan 0.000 0.486 308 P HA 0.100 nan 4.420 nan 0.000 0.272 308 P C -0.426 176.878 177.300 0.007 0.000 1.223 308 P CA 0.006 63.127 63.100 0.034 0.000 0.784 308 P CB 1.173 32.950 31.700 0.128 0.000 0.923 309 N N 1.117 119.824 118.700 0.013 0.000 2.250 309 N HA 0.036 4.757 4.740 -0.030 0.000 0.190 309 N C 0.586 176.032 175.510 -0.106 0.000 1.116 309 N CA 0.316 53.329 53.050 -0.062 0.000 0.881 309 N CB -0.020 38.466 38.487 -0.000 0.000 1.006 309 N HN 0.499 nan 8.380 nan 0.000 0.491 310 N N -0.077 118.638 118.700 0.025 0.000 2.313 310 N HA 0.043 4.764 4.740 -0.030 0.000 0.207 310 N C -0.842 174.639 175.510 -0.048 0.000 1.141 310 N CA -0.018 53.061 53.050 0.048 0.000 0.830 310 N CB 0.185 38.705 38.487 0.055 0.000 1.008 310 N HN 0.096 nan 8.380 nan 0.000 0.481 311 Y N 0.193 120.332 120.300 -0.269 0.000 2.417 311 Y HA 0.276 4.806 4.550 -0.032 0.000 0.336 311 Y C -0.724 174.960 175.900 -0.360 0.000 0.961 311 Y CA -1.009 56.970 58.100 -0.202 0.000 1.215 311 Y CB 0.180 38.523 38.460 -0.195 0.000 1.120 311 Y HN 0.008 nan 8.280 nan 0.000 0.499 312 W N 2.364 123.705 121.300 0.068 0.000 2.520 312 W HA 0.635 5.276 4.660 -0.031 0.000 0.323 312 W C 0.403 176.979 176.519 0.095 0.000 1.062 312 W CA -0.406 56.977 57.345 0.064 0.000 1.215 312 W CB 1.671 31.153 29.460 0.036 0.000 1.340 312 W HN 0.856 nan 8.180 nan 0.000 0.516 313 G N 1.664 110.668 108.800 0.340 0.000 2.756 313 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.678 313 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.678 313 G C -1.270 173.807 174.900 0.295 0.000 1.349 313 G CA -1.112 44.177 45.100 0.315 0.000 0.847 313 G HN 0.750 nan 8.290 nan 0.000 0.548 314 W N 1.158 122.540 121.300 0.135 0.000 2.181 314 W HA 0.517 5.156 4.660 -0.035 0.000 0.335 314 W C 0.869 177.436 176.519 0.079 0.000 1.310 314 W CA 2.063 59.474 57.345 0.110 0.000 1.226 314 W CB 0.573 30.085 29.460 0.086 0.000 1.155 314 W HN 2.417 nan 8.180 nan 0.000 0.565 315 G N 2.979 111.088 108.800 -1.152 0.000 2.721 315 G HA2 0.383 4.325 3.960 -0.030 0.000 0.686 315 G HA3 0.383 4.325 3.960 -0.030 0.000 0.686 315 G C 0.530 175.138 174.900 -0.486 0.000 1.236 315 G CA 0.086 44.473 45.100 -1.188 0.000 0.786 315 G HN 2.133 nan 8.290 nan 0.000 0.616 316 G N 0.673 109.211 108.800 -0.437 0.000 2.396 316 G HA2 -0.215 3.727 3.960 -0.030 0.000 0.242 316 G HA3 -0.215 3.727 3.960 -0.030 0.000 0.242 316 G C 1.446 176.081 174.900 -0.442 0.000 1.069 316 G CA 1.492 46.457 45.100 -0.226 0.000 0.633 316 G HN 2.251 nan 8.290 nan 0.000 0.517 317 E N 2.122 121.915 120.200 -0.678 0.000 2.153 317 E HA -0.159 4.173 4.350 -0.030 0.000 0.194 317 E C 1.781 177.993 176.600 -0.648 0.000 0.988 317 E CA 2.099 57.864 56.400 -1.057 0.000 0.811 317 E CB -0.649 28.603 29.700 -0.746 0.000 0.746 317 E HN 0.596 nan 8.360 nan 0.000 0.466 318 D N 1.022 121.166 120.400 -0.427 0.000 2.224 318 D HA -0.157 4.465 4.640 -0.030 0.000 0.205 318 D C 1.258 177.449 176.300 -0.180 0.000 0.965 318 D CA 0.807 54.628 54.000 -0.298 0.000 0.852 318 D CB -0.441 40.219 40.800 -0.232 0.000 0.947 318 D HN 0.170 nan 8.370 nan 0.000 0.494 319 D N 0.808 121.115 120.400 -0.155 0.000 2.183 319 D HA -0.127 4.495 4.640 -0.030 0.000 0.203 319 D C 1.561 177.833 176.300 -0.047 0.000 0.969 319 D CA 0.922 54.900 54.000 -0.037 0.000 0.842 319 D CB -0.201 40.603 40.800 0.006 0.000 0.957 319 D HN 0.318 nan 8.370 nan 0.000 0.484 320 D N 0.710 121.004 120.400 -0.177 0.000 2.097 320 D HA -0.118 4.504 4.640 -0.030 0.000 0.195 320 D C 2.216 178.427 176.300 -0.149 0.000 0.989 320 D CA 0.852 54.770 54.000 -0.136 0.000 0.827 320 D CB -0.014 40.588 40.800 -0.329 0.000 0.966 320 D HN 0.072 nan 8.370 nan 0.000 0.456 321 I N -0.307 120.106 120.570 -0.262 0.000 2.163 321 I HA -0.275 3.877 4.170 -0.030 0.000 0.243 321 I C 2.077 178.011 176.117 -0.306 0.000 1.085 321 I CA 1.175 62.298 61.300 -0.296 0.000 1.347 321 I CB -0.494 37.224 38.000 -0.470 0.000 1.044 321 I HN 0.204 nan 8.210 nan 0.000 0.408 322 Y N 2.289 122.353 120.300 -0.393 0.000 2.151 322 Y HA -0.346 4.187 4.550 -0.028 0.000 0.284 322 Y C 2.408 178.096 175.900 -0.354 0.000 1.166 322 Y CA 1.958 59.788 58.100 -0.449 0.000 1.163 322 Y CB -0.337 37.947 38.460 -0.292 0.000 0.974 322 Y HN 0.203 nan 8.280 nan 0.000 0.511 323 N N 0.414 119.042 118.700 -0.120 0.000 2.069 323 N HA -0.174 4.548 4.740 -0.030 0.000 0.191 323 N C 1.871 177.184 175.510 -0.329 0.000 1.031 323 N CA 1.880 54.765 53.050 -0.274 0.000 0.852 323 N CB -0.447 38.002 38.487 -0.063 0.000 1.018 323 N HN 0.431 nan 8.380 nan 0.000 0.423 324 R N 0.502 120.934 120.500 -0.113 0.000 2.091 324 R HA -0.032 4.290 4.340 -0.030 0.000 0.238 324 R C 2.313 178.536 176.300 -0.129 0.000 1.136 324 R CA 0.909 57.006 56.100 -0.005 0.000 0.959 324 R CB -0.525 29.746 30.300 -0.048 0.000 0.856 324 R HN 0.228 nan 8.270 nan 0.000 0.437 325 L N 0.182 121.221 121.223 -0.308 0.000 2.012 325 L HA -0.188 4.134 4.340 -0.030 0.000 0.210 325 L C 2.753 179.413 176.870 -0.349 0.000 1.073 325 L CA 1.396 56.030 54.840 -0.344 0.000 0.748 325 L CB -0.689 41.054 42.059 -0.527 0.000 0.891 325 L HN 0.268 nan 8.230 nan 0.000 0.431 326 A N -0.239 122.256 122.820 -0.541 0.000 1.940 326 A HA -0.212 4.090 4.320 -0.030 0.000 0.219 326 A C 2.120 179.524 177.584 -0.301 0.000 1.176 326 A CA 1.511 53.246 52.037 -0.503 0.000 0.631 326 A CB -0.921 17.663 19.000 -0.692 0.000 0.814 326 A HN 0.367 nan 8.150 nan 0.000 0.446 327 F N -0.584 119.263 119.950 -0.171 0.000 2.293 327 F HA -0.087 4.422 4.527 -0.030 0.000 0.300 327 F C 2.096 177.836 175.800 -0.101 0.000 1.086 327 F CA 0.524 58.456 58.000 -0.112 0.000 1.375 327 F CB 0.135 39.078 39.000 -0.095 0.000 1.045 327 F HN 0.043 nan 8.300 nan 0.000 0.516 328 R N 0.642 121.176 120.500 0.058 0.000 2.363 328 R HA 0.165 4.487 4.340 -0.030 0.000 0.236 328 R C 1.204 177.492 176.300 -0.020 0.000 0.966 328 R CA 0.542 56.647 56.100 0.009 0.000 1.100 328 R CB -0.753 29.534 30.300 -0.022 0.000 1.125 328 R HN 0.331 nan 8.270 nan 0.000 0.514 329 G N 1.309 110.090 108.800 -0.033 0.000 2.179 329 G HA2 -0.307 3.635 3.960 -0.030 0.000 0.257 329 G HA3 -0.307 3.635 3.960 -0.030 0.000 0.257 329 G C 0.163 175.023 174.900 -0.066 0.000 1.010 329 G CA 0.447 45.521 45.100 -0.044 0.000 0.736 329 G HN 0.265 nan 8.290 nan 0.000 0.513 330 M N 0.619 120.153 119.600 -0.109 0.000 2.528 330 M HA 0.584 5.046 4.480 -0.030 0.000 0.318 330 M C 0.759 176.966 176.300 -0.155 0.000 1.195 330 M CA -0.355 54.881 55.300 -0.106 0.000 1.000 330 M CB 1.942 34.481 32.600 -0.102 0.000 1.615 330 M HN 0.417 nan 8.290 nan 0.000 0.469 331 S N 0.386 116.026 115.700 -0.100 0.000 2.704 331 S HA 0.763 5.215 4.470 -0.030 0.000 0.305 331 S C -0.635 173.924 174.600 -0.070 0.000 1.107 331 S CA -0.970 57.172 58.200 -0.096 0.000 0.993 331 S CB 1.569 64.747 63.200 -0.037 0.000 1.110 331 S HN 0.453 nan 8.310 nan 0.000 0.534 332 V N 1.936 121.833 119.914 -0.028 0.000 2.394 332 V HA 0.556 4.658 4.120 -0.030 0.000 0.282 332 V C 0.401 176.540 176.094 0.074 0.000 1.031 332 V CA -0.504 61.828 62.300 0.053 0.000 0.881 332 V CB 1.199 33.103 31.823 0.135 0.000 0.982 332 V HN 0.983 nan 8.190 nan 0.000 0.451 333 S N 6.326 122.068 115.700 0.070 0.000 2.554 333 S HA 0.732 5.184 4.470 -0.030 0.000 0.278 333 S C -0.346 174.225 174.600 -0.048 0.000 1.242 333 S CA -0.592 57.603 58.200 -0.008 0.000 1.051 333 S CB 0.537 63.708 63.200 -0.048 0.000 0.986 333 S HN 0.761 nan 8.310 nan 0.000 0.502 334 R N 2.534 122.983 120.500 -0.085 0.000 2.707 334 R HA 0.518 4.840 4.340 -0.030 0.000 0.272 334 R C -2.689 173.536 176.300 -0.124 0.000 1.011 334 R CA -1.606 54.437 56.100 -0.095 0.000 0.893 334 R CB 1.923 32.229 30.300 0.010 0.000 1.233 334 R HN 0.537 nan 8.270 nan 0.000 0.464 335 P HA 0.105 nan 4.420 nan 0.000 0.280 335 P C -1.022 176.251 177.300 -0.045 0.000 1.272 335 P CA -0.639 62.407 63.100 -0.090 0.000 0.819 335 P CB 0.666 32.318 31.700 -0.080 0.000 1.122 336 N N -0.539 118.145 118.700 -0.026 0.000 2.354 336 N HA 0.031 4.753 4.740 -0.030 0.000 0.246 336 N C 1.011 176.517 175.510 -0.006 0.000 1.285 336 N CA -0.365 52.678 53.050 -0.013 0.000 0.925 336 N CB 0.545 39.024 38.487 -0.013 0.000 1.174 336 N HN 0.374 nan 8.380 nan 0.000 0.478 337 A N 0.756 123.580 122.820 0.008 0.000 2.125 337 A HA -0.056 4.246 4.320 -0.030 0.000 0.219 337 A C 2.057 179.645 177.584 0.008 0.000 1.156 337 A CA 0.985 53.038 52.037 0.026 0.000 0.671 337 A CB -0.525 18.501 19.000 0.042 0.000 0.794 337 A HN 0.519 nan 8.150 nan 0.000 0.459 338 V N -0.341 119.563 119.914 -0.018 0.000 2.331 338 V HA -0.126 3.976 4.120 -0.030 0.000 0.242 338 V C 2.299 178.367 176.094 -0.043 0.000 1.034 338 V CA 1.588 63.861 62.300 -0.046 0.000 1.027 338 V CB -0.449 31.342 31.823 -0.053 0.000 0.667 338 V HN 0.563 nan 8.190 nan 0.000 0.457 339 I N 0.912 121.464 120.570 -0.029 0.000 2.546 339 I HA -0.076 4.076 4.170 -0.030 0.000 0.255 339 I C 2.125 178.247 176.117 0.008 0.000 1.163 339 I CA 1.454 62.749 61.300 -0.008 0.000 1.457 339 I CB -0.479 37.520 38.000 -0.002 0.000 1.092 339 I HN 0.430 nan 8.210 nan 0.000 0.434 340 G N 1.040 109.840 108.800 -0.001 0.000 3.314 340 G HA2 0.031 3.973 3.960 -0.030 0.000 0.238 340 G HA3 0.031 3.973 3.960 -0.030 0.000 0.238 340 G C 0.477 175.400 174.900 0.038 0.000 1.184 340 G CA -0.320 44.782 45.100 0.003 0.000 0.806 340 G HN 0.194 nan 8.290 nan 0.000 0.536 341 K N 0.149 120.573 120.400 0.040 0.000 2.401 341 K HA 0.355 4.657 4.320 -0.030 0.000 0.278 341 K C -0.542 176.131 176.600 0.121 0.000 1.018 341 K CA -0.051 56.296 56.287 0.100 0.000 0.981 341 K CB 0.921 33.392 32.500 -0.048 0.000 0.933 341 K HN 0.100 nan 8.250 nan 0.000 0.477 342 C N 1.744 121.172 119.300 0.213 0.000 2.898 342 C HA 0.476 4.918 4.460 -0.030 0.000 0.304 342 C C -0.252 174.862 174.990 0.207 0.000 1.237 342 C CA -0.961 58.155 59.018 0.162 0.000 1.529 342 C CB 1.849 29.671 27.740 0.136 0.000 2.021 342 C HN 0.850 nan 8.230 nan 0.000 0.474 343 R N 1.757 122.351 120.500 0.156 0.000 2.514 343 R HA 0.673 4.995 4.340 -0.030 0.000 0.301 343 R C -0.884 175.498 176.300 0.138 0.000 0.962 343 R CA -0.427 55.778 56.100 0.174 0.000 0.882 343 R CB 1.299 31.714 30.300 0.192 0.000 1.143 343 R HN 0.863 nan 8.270 nan 0.000 0.452 344 M N 5.513 125.129 119.600 0.026 0.000 2.300 344 M HA 0.390 4.852 4.480 -0.030 0.000 0.348 344 M C -0.911 175.224 176.300 -0.275 0.000 1.151 344 M CA -0.646 54.593 55.300 -0.102 0.000 1.046 344 M CB 1.189 33.706 32.600 -0.138 0.000 1.647 344 M HN 0.566 nan 8.290 nan 0.000 0.451 345 I N 5.539 125.783 120.570 -0.544 0.000 2.379 345 I HA 0.194 4.346 4.170 -0.030 0.000 0.290 345 I C 0.432 176.246 176.117 -0.505 0.000 1.063 345 I CA -0.718 60.072 61.300 -0.850 0.000 1.351 345 I CB 0.239 37.571 38.000 -1.113 0.000 1.410 345 I HN 0.630 nan 8.210 nan 0.000 0.505 346 R N 4.866 125.132 120.500 -0.390 0.000 2.827 346 R HA 0.318 4.640 4.340 -0.030 0.000 0.269 346 R C -0.468 175.664 176.300 -0.281 0.000 1.048 346 R CA -0.144 55.693 56.100 -0.438 0.000 1.173 346 R CB 0.260 30.389 30.300 -0.285 0.000 1.070 346 R HN 0.766 nan 8.270 nan 0.000 0.498 347 H N -3.942 115.103 119.070 -0.042 0.000 2.987 347 H HA 0.423 4.960 4.556 -0.031 0.000 0.316 347 H C -1.101 174.203 175.328 -0.039 0.000 1.380 347 H CA -0.797 55.255 56.048 0.006 0.000 1.160 347 H CB 0.395 30.206 29.762 0.082 0.000 1.865 347 H HN 0.344 nan 8.280 nan 0.000 0.521 348 S N 0.214 115.988 115.700 0.123 0.000 2.646 348 S HA 0.380 4.832 4.470 -0.030 0.000 0.276 348 S C 0.060 174.691 174.600 0.052 0.000 1.222 348 S CA -0.877 57.352 58.200 0.048 0.000 1.014 348 S CB 0.995 64.200 63.200 0.008 0.000 0.991 348 S HN 0.731 nan 8.310 nan 0.000 0.533 349 R N 1.750 122.250 120.500 -0.001 0.000 2.505 349 R HA -0.118 4.204 4.340 -0.030 0.000 0.274 349 R C -0.745 175.530 176.300 -0.041 0.000 0.955 349 R CA 0.550 56.627 56.100 -0.038 0.000 1.109 349 R CB -0.293 29.971 30.300 -0.060 0.000 0.890 349 R HN 0.578 nan 8.270 nan 0.000 0.415 350 D N 2.792 123.153 120.400 -0.064 0.000 2.412 350 D HA 0.154 4.776 4.640 -0.030 0.000 0.224 350 D C 0.132 176.413 176.300 -0.031 0.000 1.093 350 D CA -0.520 53.439 54.000 -0.069 0.000 0.850 350 D CB 0.914 41.640 40.800 -0.123 0.000 1.046 350 D HN 0.387 nan 8.370 nan 0.000 0.507 351 K N 2.682 123.070 120.400 -0.020 0.000 2.211 351 K HA -0.143 4.159 4.320 -0.030 0.000 0.204 351 K C 1.006 177.624 176.600 0.031 0.000 1.047 351 K CA 0.962 57.252 56.287 0.004 0.000 0.935 351 K CB -0.019 32.482 32.500 0.001 0.000 0.728 351 K HN 0.466 nan 8.250 nan 0.000 0.452 352 K N 0.520 120.938 120.400 0.030 0.000 2.444 352 K HA -0.000 4.302 4.320 -0.030 0.000 0.193 352 K C 0.381 177.066 176.600 0.142 0.000 1.024 352 K CA 0.095 56.429 56.287 0.079 0.000 1.077 352 K CB 0.105 32.646 32.500 0.067 0.000 0.833 352 K HN -0.035 nan 8.250 nan 0.000 0.517 353 N N 1.315 120.085 118.700 0.118 0.000 2.687 353 N HA 0.011 4.733 4.740 -0.030 0.000 0.275 353 N C -1.650 173.974 175.510 0.191 0.000 1.789 353 N CA -0.240 52.931 53.050 0.202 0.000 0.806 353 N CB 0.492 39.087 38.487 0.181 0.000 1.256 353 N HN -0.025 nan 8.380 nan 0.000 0.500 354 E N 0.831 121.129 120.200 0.162 0.000 2.366 354 E HA 0.380 4.712 4.350 -0.030 0.000 0.266 354 E C -2.349 174.380 176.600 0.216 0.000 1.051 354 E CA -1.914 54.562 56.400 0.127 0.000 0.884 354 E CB 0.595 30.348 29.700 0.088 0.000 1.006 354 E HN 0.195 nan 8.360 nan 0.000 0.417 355 P HA -0.091 nan 4.420 nan 0.000 0.261 355 P C -1.008 176.434 177.300 0.236 0.000 1.165 355 P CA 0.345 63.652 63.100 0.346 0.000 0.759 355 P CB 0.263 32.099 31.700 0.228 0.000 0.772 356 N N 5.387 124.217 118.700 0.217 0.000 2.401 356 N HA 0.104 4.826 4.740 -0.030 0.000 0.255 356 N C -1.646 173.883 175.510 0.032 0.000 1.110 356 N CA -2.106 51.010 53.050 0.110 0.000 0.949 356 N CB 0.221 38.761 38.487 0.088 0.000 1.110 356 N HN 0.165 nan 8.380 nan 0.000 0.490 357 P HA -0.112 nan 4.420 nan 0.000 0.218 357 P C 0.281 177.592 177.300 0.018 0.000 1.148 357 P CA 1.381 64.507 63.100 0.043 0.000 0.822 357 P CB 0.257 31.988 31.700 0.052 0.000 0.784 358 Q N -0.839 118.952 119.800 -0.014 0.000 2.360 358 Q HA 0.047 4.369 4.340 -0.030 0.000 0.202 358 Q C 2.088 178.032 176.000 -0.092 0.000 0.915 358 Q CA -0.098 55.685 55.803 -0.033 0.000 0.943 358 Q CB -0.221 28.484 28.738 -0.054 0.000 1.064 358 Q HN 0.378 nan 8.270 nan 0.000 0.511 359 R N 0.379 120.780 120.500 -0.165 0.000 2.091 359 R HA -0.166 4.156 4.340 -0.030 0.000 0.238 359 R C 1.380 177.585 176.300 -0.158 0.000 1.136 359 R CA 1.633 57.604 56.100 -0.215 0.000 0.959 359 R CB -0.719 29.391 30.300 -0.317 0.000 0.856 359 R HN 0.189 nan 8.270 nan 0.000 0.437 360 F N 1.590 121.580 119.950 0.067 0.000 2.146 360 F HA -0.137 4.383 4.527 -0.012 0.000 0.298 360 F C 2.292 178.135 175.800 0.071 0.000 1.096 360 F CA 1.385 59.420 58.000 0.060 0.000 1.275 360 F CB -0.328 38.697 39.000 0.042 0.000 1.008 360 F HN 0.197 nan 8.300 nan 0.000 0.480 361 D N 0.118 120.653 120.400 0.225 0.000 2.117 361 D HA -0.140 4.482 4.640 -0.030 0.000 0.198 361 D C 2.217 178.660 176.300 0.240 0.000 0.982 361 D CA 1.209 55.341 54.000 0.219 0.000 0.828 361 D CB 0.039 40.925 40.800 0.143 0.000 0.967 361 D HN 0.075 nan 8.370 nan 0.000 0.464 362 R N -0.002 120.551 120.500 0.088 0.000 2.073 362 R HA -0.079 4.243 4.340 -0.030 0.000 0.234 362 R C 2.566 178.992 176.300 0.210 0.000 1.134 362 R CA 1.269 57.387 56.100 0.031 0.000 0.952 362 R CB -0.499 29.563 30.300 -0.397 0.000 0.850 362 R HN 0.336 nan 8.270 nan 0.000 0.433 363 I N 0.901 121.619 120.570 0.247 0.000 2.264 363 I HA -0.255 3.897 4.170 -0.030 0.000 0.248 363 I C 2.495 178.714 176.117 0.170 0.000 1.111 363 I CA 1.237 62.682 61.300 0.243 0.000 1.382 363 I CB -0.351 37.779 38.000 0.217 0.000 1.060 363 I HN 0.208 nan 8.210 nan 0.000 0.418 364 A N -0.489 122.410 122.820 0.131 0.000 2.121 364 A HA -0.176 4.126 4.320 -0.030 0.000 0.218 364 A C 1.525 178.975 177.584 -0.222 0.000 1.154 364 A CA 1.383 53.400 52.037 -0.035 0.000 0.679 364 A CB -0.781 18.169 19.000 -0.083 0.000 0.795 364 A HN 0.522 nan 8.150 nan 0.000 0.458 365 H N -1.798 117.337 119.070 0.110 0.000 2.592 365 H HA 0.160 4.699 4.556 -0.028 0.000 0.279 365 H C 1.638 177.022 175.328 0.094 0.000 1.089 365 H CA 0.572 56.669 56.048 0.082 0.000 1.150 365 H CB 0.233 30.020 29.762 0.041 0.000 1.575 365 H HN 0.329 nan 8.280 nan 0.000 0.547 366 T N 0.557 115.249 114.554 0.229 0.000 2.653 366 T HA -0.289 4.043 4.350 -0.030 0.000 0.268 366 T C 2.062 176.838 174.700 0.127 0.000 1.035 366 T CA 1.876 64.116 62.100 0.233 0.000 1.154 366 T CB -0.006 69.050 68.868 0.314 0.000 0.862 366 T HN 0.222 nan 8.240 nan 0.000 0.441 367 K N 1.611 122.023 120.400 0.020 0.000 2.127 367 K HA -0.195 4.107 4.320 -0.030 0.000 0.208 367 K C 2.276 178.689 176.600 -0.311 0.000 1.047 367 K CA 1.873 57.783 56.287 -0.628 0.000 0.927 367 K CB -0.197 31.796 32.500 -0.845 0.000 0.716 367 K HN 0.686 nan 8.250 nan 0.000 0.450 368 E N -1.325 118.810 120.200 -0.108 0.000 2.102 368 E HA -0.072 4.260 4.350 -0.030 0.000 0.190 368 E C 1.659 178.239 176.600 -0.033 0.000 0.971 368 E CA 1.418 57.779 56.400 -0.065 0.000 0.821 368 E CB -0.537 29.161 29.700 -0.004 0.000 0.777 368 E HN 0.419 nan 8.360 nan 0.000 0.460 369 T N 0.312 114.874 114.554 0.014 0.000 3.055 369 T HA -0.039 4.293 4.350 -0.030 0.000 0.265 369 T C 2.195 176.901 174.700 0.010 0.000 1.111 369 T CA 0.987 63.098 62.100 0.019 0.000 1.118 369 T CB -0.526 68.374 68.868 0.052 0.000 0.909 369 T HN 0.333 nan 8.240 nan 0.000 0.501 370 M N 0.332 119.930 119.600 -0.002 0.000 2.296 370 M HA 0.184 4.646 4.480 -0.030 0.000 0.265 370 M C 1.882 178.154 176.300 -0.047 0.000 1.064 370 M CA 1.443 56.734 55.300 -0.016 0.000 1.109 370 M CB -0.808 31.786 32.600 -0.009 0.000 1.396 370 M HN 0.144 nan 8.290 nan 0.000 0.430 371 L N 0.800 121.991 121.223 -0.054 0.000 2.313 371 L HA -0.006 4.316 4.340 -0.030 0.000 0.214 371 L C 2.416 179.262 176.870 -0.040 0.000 1.119 371 L CA 1.105 55.911 54.840 -0.056 0.000 0.809 371 L CB -0.329 41.693 42.059 -0.062 0.000 0.933 371 L HN 0.601 nan 8.230 nan 0.000 0.449 372 S N -3.319 112.364 115.700 -0.028 0.000 2.526 372 S HA 0.052 4.504 4.470 -0.030 0.000 0.220 372 S C 0.290 174.886 174.600 -0.006 0.000 1.017 372 S CA -0.413 57.777 58.200 -0.016 0.000 0.930 372 S CB 0.257 63.449 63.200 -0.012 0.000 0.856 372 S HN 0.236 nan 8.310 nan 0.000 0.497 373 D N 0.281 120.678 120.400 -0.006 0.000 2.469 373 D HA 0.669 5.291 4.640 -0.030 0.000 0.251 373 D C 0.138 176.428 176.300 -0.016 0.000 1.173 373 D CA 0.234 54.238 54.000 0.007 0.000 0.882 373 D CB 1.045 41.864 40.800 0.033 0.000 1.129 373 D HN 0.369 nan 8.370 nan 0.000 0.549 374 G N 2.512 111.292 108.800 -0.032 0.000 2.452 374 G HA2 -0.041 3.901 3.960 -0.030 0.000 0.224 374 G HA3 -0.041 3.901 3.960 -0.030 0.000 0.224 374 G C 0.371 175.222 174.900 -0.082 0.000 1.208 374 G CA -0.319 44.728 45.100 -0.087 0.000 0.946 374 G HN 0.432 nan 8.290 nan 0.000 0.481 375 L N 1.241 122.372 121.223 -0.153 0.000 2.013 375 L HA -0.156 4.166 4.340 -0.030 0.000 0.212 375 L C 2.889 179.759 176.870 0.000 0.000 1.073 375 L CA 2.811 57.609 54.840 -0.070 0.000 0.753 375 L CB -0.450 41.539 42.059 -0.116 0.000 0.890 375 L HN 0.773 nan 8.230 nan 0.000 0.432 376 N N -0.768 117.918 118.700 -0.023 0.000 2.519 376 N HA -0.168 4.554 4.740 -0.030 0.000 0.186 376 N C 1.200 176.720 175.510 0.017 0.000 1.062 376 N CA 1.397 54.449 53.050 0.002 0.000 0.910 376 N CB -0.446 38.033 38.487 -0.014 0.000 0.958 376 N HN 0.403 nan 8.380 nan 0.000 0.445 377 S N -1.450 114.262 115.700 0.020 0.000 2.749 377 S HA 0.254 4.706 4.470 -0.030 0.000 0.246 377 S C 0.065 174.703 174.600 0.063 0.000 1.023 377 S CA -0.895 57.326 58.200 0.035 0.000 1.012 377 S CB -0.465 62.751 63.200 0.027 0.000 0.942 377 S HN 0.184 nan 8.310 nan 0.000 0.531 378 L N 3.937 125.210 121.223 0.082 0.000 2.360 378 L HA 0.620 4.942 4.340 -0.030 0.000 0.276 378 L C -0.153 176.827 176.870 0.183 0.000 1.121 378 L CA 0.956 55.881 54.840 0.141 0.000 0.845 378 L CB 0.789 42.950 42.059 0.170 0.000 1.143 378 L HN 0.464 nan 8.230 nan 0.000 0.452 379 T N 2.379 117.062 114.554 0.215 0.000 2.909 379 T HA 0.778 5.110 4.350 -0.030 0.000 0.299 379 T C -0.869 174.008 174.700 0.295 0.000 1.073 379 T CA -0.475 61.722 62.100 0.161 0.000 0.999 379 T CB 1.504 70.424 68.868 0.086 0.000 1.098 379 T HN 0.766 nan 8.240 nan 0.000 0.477 380 Y N -0.742 119.598 120.300 0.066 0.000 2.774 380 Y HA 0.707 5.239 4.550 -0.030 0.000 0.346 380 Y C -1.924 174.016 175.900 0.067 0.000 1.222 380 Y CA -1.667 56.477 58.100 0.073 0.000 1.088 380 Y CB 1.345 39.849 38.460 0.072 0.000 1.354 380 Y HN 0.744 nan 8.280 nan 0.000 0.455 381 M N 2.685 122.401 119.600 0.194 0.000 2.259 381 M HA 0.519 4.981 4.480 -0.030 0.000 0.304 381 M C -1.417 175.005 176.300 0.203 0.000 1.019 381 M CA -1.105 54.249 55.300 0.090 0.000 0.922 381 M CB 2.296 34.940 32.600 0.072 0.000 1.600 381 M HN 0.547 nan 8.290 nan 0.000 0.433 382 V N 5.100 125.117 119.914 0.172 0.000 2.470 382 V HA 0.093 4.195 4.120 -0.030 0.000 0.276 382 V C 0.986 177.158 176.094 0.129 0.000 1.040 382 V CA 0.174 62.594 62.300 0.199 0.000 1.008 382 V CB 0.735 32.668 31.823 0.182 0.000 0.990 382 V HN 0.860 nan 8.190 nan 0.000 0.477 383 L N 3.277 124.577 121.223 0.129 0.000 2.463 383 L HA 0.424 4.746 4.340 -0.030 0.000 0.219 383 L C 0.825 177.745 176.870 0.085 0.000 1.088 383 L CA 0.537 55.437 54.840 0.099 0.000 0.849 383 L CB 0.211 42.332 42.059 0.104 0.000 1.012 383 L HN 0.749 nan 8.230 nan 0.000 0.468 384 E N -0.276 119.980 120.200 0.093 0.000 2.431 384 E HA 0.282 4.613 4.350 -0.030 0.000 0.287 384 E C -1.875 174.770 176.600 0.076 0.000 1.032 384 E CA -0.367 56.075 56.400 0.071 0.000 0.839 384 E CB 2.385 32.123 29.700 0.063 0.000 1.218 384 E HN -0.248 nan 8.360 nan 0.000 0.424 385 V N 3.869 123.811 119.914 0.048 0.000 2.378 385 V HA 0.360 4.462 4.120 -0.030 0.000 0.288 385 V C -0.586 175.492 176.094 -0.027 0.000 1.016 385 V CA -0.531 61.795 62.300 0.043 0.000 0.840 385 V CB 1.530 33.386 31.823 0.054 0.000 0.994 385 V HN 0.581 nan 8.190 nan 0.000 0.431 386 Q N 4.875 124.638 119.800 -0.062 0.000 2.322 386 Q HA 0.555 4.877 4.340 -0.030 0.000 0.265 386 Q C -0.812 175.010 176.000 -0.297 0.000 0.985 386 Q CA -0.836 54.831 55.803 -0.226 0.000 0.849 386 Q CB 2.384 30.950 28.738 -0.287 0.000 1.274 386 Q HN 0.507 nan 8.270 nan 0.000 0.449 387 R N 2.946 123.235 120.500 -0.351 0.000 2.239 387 R HA 0.333 4.655 4.340 -0.030 0.000 0.332 387 R C -0.949 175.094 176.300 -0.427 0.000 0.988 387 R CA -0.287 55.632 56.100 -0.301 0.000 0.859 387 R CB 0.316 30.505 30.300 -0.186 0.000 1.148 387 R HN 0.597 nan 8.270 nan 0.000 0.482 388 Y N 2.953 123.027 120.300 -0.375 0.000 2.458 388 Y HA 0.230 4.762 4.550 -0.030 0.000 0.322 388 Y C -0.886 174.850 175.900 -0.273 0.000 1.259 388 Y CA -2.027 55.836 58.100 -0.394 0.000 1.302 388 Y CB 1.098 39.098 38.460 -0.765 0.000 1.314 388 Y HN 0.330 nan 8.280 nan 0.000 0.509 389 P HA -0.102 nan 4.420 nan 0.000 0.221 389 P C 0.726 178.037 177.300 0.018 0.000 1.150 389 P CA 1.582 64.682 63.100 -0.001 0.000 0.800 389 P CB 0.475 32.182 31.700 0.012 0.000 0.787 390 L N -2.152 119.132 121.223 0.103 0.000 2.640 390 L HA 0.194 4.516 4.340 -0.030 0.000 0.230 390 L C 0.535 177.744 176.870 0.566 0.000 1.123 390 L CA -0.137 54.883 54.840 0.300 0.000 0.900 390 L CB -0.179 42.134 42.059 0.423 0.000 1.146 390 L HN 0.060 nan 8.230 nan 0.000 0.484 391 Y N -4.805 115.593 120.300 0.164 0.000 2.810 391 Y HA 0.372 4.904 4.550 -0.030 0.000 0.355 391 Y C -0.957 174.960 175.900 0.028 0.000 1.211 391 Y CA -1.344 56.809 58.100 0.088 0.000 1.112 391 Y CB 0.564 39.072 38.460 0.081 0.000 1.383 391 Y HN -0.370 nan 8.280 nan 0.000 0.458 392 T N 2.589 117.132 114.554 -0.018 0.000 2.758 392 T HA 0.378 4.710 4.350 -0.030 0.000 0.285 392 T C -1.036 173.730 174.700 0.109 0.000 0.981 392 T CA -0.778 61.263 62.100 -0.099 0.000 0.965 392 T CB 0.819 69.514 68.868 -0.289 0.000 0.927 392 T HN 0.616 nan 8.240 nan 0.000 0.448 393 K N 4.662 125.144 120.400 0.136 0.000 2.307 393 K HA 0.528 4.830 4.320 -0.030 0.000 0.263 393 K C -0.967 175.717 176.600 0.140 0.000 0.973 393 K CA -0.628 55.777 56.287 0.198 0.000 0.846 393 K CB 0.607 33.286 32.500 0.298 0.000 1.100 393 K HN 0.558 nan 8.250 nan 0.000 0.438 394 I N 4.145 124.809 120.570 0.157 0.000 2.354 394 I HA 0.156 4.308 4.170 -0.030 0.000 0.286 394 I C -0.282 175.927 176.117 0.154 0.000 1.007 394 I CA -0.728 60.663 61.300 0.153 0.000 1.167 394 I CB 1.896 40.000 38.000 0.174 0.000 1.320 394 I HN 0.546 nan 8.210 nan 0.000 0.458 395 T N 6.419 121.063 114.554 0.150 0.000 2.806 395 T HA 0.499 4.831 4.350 -0.030 0.000 0.290 395 T C -0.006 174.789 174.700 0.160 0.000 0.966 395 T CA -0.470 61.727 62.100 0.162 0.000 1.060 395 T CB 1.384 70.347 68.868 0.158 0.000 0.927 395 T HN 0.448 nan 8.240 nan 0.000 0.485 396 V N 0.152 120.162 119.914 0.161 0.000 3.040 396 V HA 0.723 4.825 4.120 -0.030 0.000 0.312 396 V C -1.086 175.111 176.094 0.172 0.000 1.115 396 V CA -1.207 61.201 62.300 0.179 0.000 0.998 396 V CB 2.385 34.309 31.823 0.168 0.000 1.042 396 V HN 0.666 nan 8.190 nan 0.000 0.433 397 D N 2.299 122.814 120.400 0.192 0.000 2.427 397 D HA 0.411 5.033 4.640 -0.030 0.000 0.226 397 D C 0.620 177.047 176.300 0.212 0.000 1.076 397 D CA -0.536 53.569 54.000 0.174 0.000 0.849 397 D CB 1.272 42.157 40.800 0.142 0.000 1.052 397 D HN 0.758 nan 8.370 nan 0.000 0.515 398 I N 1.150 121.848 120.570 0.214 0.000 3.855 398 I HA 0.474 4.626 4.170 -0.030 0.000 0.327 398 I C 1.058 177.372 176.117 0.329 0.000 1.359 398 I CA -0.393 61.054 61.300 0.245 0.000 1.142 398 I CB -0.188 37.904 38.000 0.153 0.000 1.041 398 I HN 0.425 nan 8.210 nan 0.000 0.403 399 G N 2.035 110.987 108.800 0.252 0.000 2.593 399 G HA2 -0.185 3.757 3.960 -0.030 0.000 0.237 399 G HA3 -0.185 3.757 3.960 -0.030 0.000 0.237 399 G C -0.097 174.875 174.900 0.120 0.000 1.312 399 G CA 0.026 45.241 45.100 0.192 0.000 0.896 399 G HN 0.799 nan 8.290 nan 0.000 0.574 400 T N -2.021 112.470 114.554 -0.106 0.000 2.865 400 T HA 0.741 5.073 4.350 -0.030 0.000 0.294 400 T C -3.200 170.975 174.700 -0.874 0.000 1.119 400 T CA -0.927 60.840 62.100 -0.555 0.000 1.007 400 T CB 2.053 70.735 68.868 -0.310 0.000 1.225 400 T HN 0.620 nan 8.240 nan 0.000 0.515 401 P HA 0.378 nan 4.420 nan 0.000 0.268 401 P C -0.520 176.533 177.300 -0.410 0.000 1.205 401 P CA -0.010 62.439 63.100 -1.086 0.000 0.771 401 P CB 0.551 31.697 31.700 -0.923 0.000 0.858 402 S N 0.000 115.583 115.700 -0.194 0.000 2.498 402 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 402 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 402 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517