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 2hlo_1_E DATA FIRST_RESID 164 DATA SEQUENCE NLRVLRSILE NLRSKIQKLE SDVSAQMEYC RTPCTVScNI PVVSGKEcEE DATA SEQUENCE IIRKGGETSE MYLIQPDSSV KPYRVYcDMN TENGGWTVIQ NRQDGSVDFG DATA SEQUENCE RKWDPYKQGF GNVATNTDGK NYcGLPGEYW LGNDKISQLT RMGPTELLIE DATA SEQUENCE MEDWKGDKVK AHYGGFTVQN EANKYQISVN KYRGTAGNAL MDGASQLMGE DATA SEQUENCE NRTMTIHNGM FFSTYDRDND GWLTSDPRKQ cSKEDGGGWW YNRcHAANPN DATA SEQUENCE GRYYWGGQYT WDMAKHGTDD GVVWMNWKGS WYSMRKMSMK IRPFFP 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 164 N HA 0.000 nan 4.740 nan 0.000 0.220 164 N C 0.000 175.509 175.510 -0.002 0.000 1.280 164 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 164 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 165 L N 0.992 122.214 121.223 -0.002 0.000 2.974 165 L HA 0.213 4.553 4.340 -0.000 0.000 0.250 165 L C 1.349 178.218 176.870 -0.002 0.000 1.376 165 L CA 0.029 54.868 54.840 -0.002 0.000 1.170 165 L CB -0.469 41.589 42.059 -0.002 0.000 1.577 165 L HN -0.023 nan 8.230 nan 0.000 0.429 166 R N -0.150 120.349 120.500 -0.003 0.000 2.449 166 R HA 0.013 4.353 4.340 -0.000 0.000 0.262 166 R C 1.638 177.936 176.300 -0.003 0.000 1.006 166 R CA 0.053 56.151 56.100 -0.003 0.000 1.104 166 R CB -0.212 30.086 30.300 -0.003 0.000 1.206 166 R HN 0.449 nan 8.270 nan 0.000 0.538 167 V N -2.256 117.656 119.914 -0.003 0.000 2.490 167 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 167 V C 1.592 177.683 176.094 -0.004 0.000 1.061 167 V CA 1.315 63.612 62.300 -0.004 0.000 1.064 167 V CB -0.485 31.336 31.823 -0.004 0.000 0.670 167 V HN 0.137 nan 8.190 nan 0.000 0.461 168 L N -0.103 121.118 121.223 -0.004 0.000 2.201 168 L HA 0.050 4.390 4.340 -0.000 0.000 0.212 168 L C 2.743 179.610 176.870 -0.004 0.000 1.105 168 L CA 1.705 56.543 54.840 -0.004 0.000 0.775 168 L CB -0.994 41.064 42.059 -0.003 0.000 0.913 168 L HN 0.272 nan 8.230 nan 0.000 0.440 169 R N -0.979 119.519 120.500 -0.004 0.000 2.307 169 R HA -0.050 4.290 4.340 -0.000 0.000 0.199 169 R C 2.103 178.400 176.300 -0.005 0.000 1.000 169 R CA 0.969 57.066 56.100 -0.004 0.000 1.023 169 R CB 0.159 30.457 30.300 -0.004 0.000 0.908 169 R HN 0.538 nan 8.270 nan 0.000 0.473 170 S N -0.839 114.857 115.700 -0.006 0.000 2.545 170 S HA 0.055 4.525 4.470 -0.000 0.000 0.232 170 S C 1.869 176.464 174.600 -0.008 0.000 1.070 170 S CA -0.266 57.931 58.200 -0.006 0.000 0.923 170 S CB 0.082 63.278 63.200 -0.006 0.000 0.806 170 S HN 0.042 nan 8.310 nan 0.000 0.506 171 I N 2.645 123.210 120.570 -0.008 0.000 2.208 171 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 171 I C 2.407 178.518 176.117 -0.010 0.000 1.097 171 I CA 1.272 62.566 61.300 -0.009 0.000 1.363 171 I CB -1.251 36.744 38.000 -0.008 0.000 1.051 171 I HN 0.344 nan 8.210 nan 0.000 0.413 172 L N -0.055 121.163 121.223 -0.008 0.000 2.095 172 L HA -0.144 4.196 4.340 -0.000 0.000 0.204 172 L C 2.500 179.365 176.870 -0.008 0.000 1.080 172 L CA 1.020 55.855 54.840 -0.008 0.000 0.759 172 L CB -0.599 41.456 42.059 -0.006 0.000 0.914 172 L HN 0.289 nan 8.230 nan 0.000 0.439 173 E N 0.752 120.947 120.200 -0.008 0.000 2.204 173 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 173 E C 1.829 178.423 176.600 -0.009 0.000 0.990 173 E CA 1.392 57.787 56.400 -0.008 0.000 0.821 173 E CB 0.097 29.793 29.700 -0.007 0.000 0.750 173 E HN 0.387 nan 8.360 nan 0.000 0.477 174 N N 0.214 118.908 118.700 -0.010 0.000 2.080 174 N HA -0.116 4.624 4.740 -0.000 0.000 0.189 174 N C 1.919 177.421 175.510 -0.013 0.000 1.036 174 N CA 1.184 54.227 53.050 -0.011 0.000 0.846 174 N CB -0.134 38.346 38.487 -0.012 0.000 1.015 174 N HN 0.144 nan 8.380 nan 0.000 0.423 175 L N 0.051 121.266 121.223 -0.013 0.000 2.083 175 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 175 L C 2.557 179.419 176.870 -0.014 0.000 1.083 175 L CA 0.963 55.794 54.840 -0.015 0.000 0.752 175 L CB -0.460 41.591 42.059 -0.015 0.000 0.899 175 L HN 0.270 nan 8.230 nan 0.000 0.433 176 R N 0.254 120.747 120.500 -0.012 0.000 2.159 176 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 176 R C 2.523 178.816 176.300 -0.013 0.000 1.131 176 R CA 1.658 57.752 56.100 -0.012 0.000 0.982 176 R CB -0.009 30.285 30.300 -0.010 0.000 0.868 176 R HN 0.508 nan 8.270 nan 0.000 0.453 177 S N -0.291 115.401 115.700 -0.013 0.000 2.421 177 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 177 S C 1.630 176.221 174.600 -0.016 0.000 1.035 177 S CA 0.100 58.292 58.200 -0.014 0.000 0.953 177 S CB 0.099 63.291 63.200 -0.012 0.000 0.810 177 S HN 0.132 nan 8.310 nan 0.000 0.497 178 K N 1.577 121.967 120.400 -0.017 0.000 2.103 178 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 178 K C 2.015 178.603 176.600 -0.020 0.000 1.048 178 K CA 1.186 57.462 56.287 -0.019 0.000 0.930 178 K CB -0.639 31.849 32.500 -0.020 0.000 0.716 178 K HN 0.503 nan 8.250 nan 0.000 0.444 179 I N 0.731 121.290 120.570 -0.018 0.000 2.202 179 I HA -0.275 3.894 4.170 -0.000 0.000 0.242 179 I C 2.707 178.813 176.117 -0.019 0.000 1.091 179 I CA 0.989 62.278 61.300 -0.019 0.000 1.368 179 I CB -0.226 37.764 38.000 -0.016 0.000 1.058 179 I HN 0.119 nan 8.210 nan 0.000 0.410 180 Q N 1.422 121.211 119.800 -0.018 0.000 2.096 180 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 180 Q C 2.211 178.198 176.000 -0.021 0.000 0.982 180 Q CA 1.767 57.559 55.803 -0.019 0.000 0.850 180 Q CB -0.147 28.581 28.738 -0.016 0.000 0.901 180 Q HN 0.154 nan 8.270 nan 0.000 0.422 181 K N 0.062 120.449 120.400 -0.021 0.000 2.026 181 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 181 K C 1.992 178.576 176.600 -0.026 0.000 1.048 181 K CA 1.421 57.694 56.287 -0.023 0.000 0.929 181 K CB -0.431 32.056 32.500 -0.022 0.000 0.713 181 K HN 0.366 nan 8.250 nan 0.000 0.439 182 L N 0.790 121.997 121.223 -0.026 0.000 2.131 182 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 182 L C 2.281 179.133 176.870 -0.030 0.000 1.092 182 L CA 1.270 56.093 54.840 -0.028 0.000 0.759 182 L CB -0.304 41.739 42.059 -0.026 0.000 0.903 182 L HN 0.246 nan 8.230 nan 0.000 0.435 183 E N -0.548 119.635 120.200 -0.029 0.000 2.152 183 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 183 E C 2.320 178.897 176.600 -0.038 0.000 0.983 183 E CA 1.052 57.433 56.400 -0.031 0.000 0.818 183 E CB 0.081 29.765 29.700 -0.027 0.000 0.758 183 E HN 0.371 nan 8.360 nan 0.000 0.467 184 S N 1.120 116.798 115.700 -0.037 0.000 2.387 184 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 184 S C 1.361 175.927 174.600 -0.056 0.000 1.026 184 S CA 1.070 59.243 58.200 -0.044 0.000 0.972 184 S CB -0.117 63.061 63.200 -0.036 0.000 0.814 184 S HN 0.216 nan 8.310 nan 0.000 0.477 185 D N 1.172 121.544 120.400 -0.047 0.000 2.097 185 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 185 D C 2.011 178.275 176.300 -0.060 0.000 0.984 185 D CA 0.700 54.671 54.000 -0.048 0.000 0.826 185 D CB -0.556 40.224 40.800 -0.034 0.000 0.973 185 D HN 0.147 nan 8.370 nan 0.000 0.460 186 V N 0.443 120.326 119.914 -0.052 0.000 2.407 186 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 186 V C 2.504 178.553 176.094 -0.075 0.000 1.055 186 V CA 1.733 64.002 62.300 -0.052 0.000 1.049 186 V CB -0.400 31.400 31.823 -0.039 0.000 0.662 186 V HN 0.191 nan 8.190 nan 0.000 0.455 187 S N -0.463 115.188 115.700 -0.081 0.000 2.383 187 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 187 S C 2.126 176.629 174.600 -0.161 0.000 1.026 187 S CA 1.487 59.629 58.200 -0.097 0.000 0.981 187 S CB -0.214 62.939 63.200 -0.078 0.000 0.818 187 S HN 0.618 nan 8.310 nan 0.000 0.472 188 A N 0.811 123.515 122.820 -0.194 0.000 1.873 188 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 188 A C 2.115 179.355 177.584 -0.573 0.000 1.186 188 A CA 1.926 53.745 52.037 -0.363 0.000 0.616 188 A CB -1.087 17.757 19.000 -0.260 0.000 0.823 188 A HN 0.571 nan 8.150 nan 0.000 0.442 189 Q N -1.072 118.554 119.800 -0.290 0.000 2.135 189 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 189 Q C 1.913 177.835 176.000 -0.130 0.000 0.981 189 Q CA 2.202 57.920 55.803 -0.141 0.000 0.856 189 Q CB -0.459 28.278 28.738 -0.002 0.000 0.902 189 Q HN 0.512 nan 8.270 nan 0.000 0.425 190 M N 0.207 119.729 119.600 -0.130 0.000 2.106 190 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 190 M C 1.783 178.027 176.300 -0.093 0.000 1.068 190 M CA 2.130 57.380 55.300 -0.083 0.000 1.100 190 M CB -0.414 32.141 32.600 -0.076 0.000 1.351 190 M HN 0.313 nan 8.290 nan 0.000 0.404 191 E N -1.034 119.053 120.200 -0.188 0.000 2.110 191 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 191 E C 1.632 178.205 176.600 -0.046 0.000 0.988 191 E CA 1.660 57.967 56.400 -0.156 0.000 0.804 191 E CB -0.402 29.154 29.700 -0.241 0.000 0.745 191 E HN 0.633 nan 8.360 nan 0.000 0.458 192 Y N -0.542 119.752 120.300 -0.010 0.000 2.352 192 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 192 Y C 2.157 178.053 175.900 -0.007 0.000 1.136 192 Y CA 0.305 58.399 58.100 -0.009 0.000 1.227 192 Y CB -0.772 37.681 38.460 -0.012 0.000 0.991 192 Y HN 0.178 nan 8.280 nan 0.000 0.545 193 C N 0.203 119.580 119.300 0.128 0.000 2.551 193 C HA 0.041 4.501 4.460 -0.000 0.000 0.284 193 C C 2.129 177.147 174.990 0.047 0.000 1.329 193 C CA 0.017 59.080 59.018 0.074 0.000 1.683 193 C CB -1.536 26.232 27.740 0.046 0.000 1.730 193 C HN 0.432 nan 8.230 nan 0.000 0.591 194 R N 0.943 121.472 120.500 0.050 0.000 2.275 194 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 194 R C 0.642 176.962 176.300 0.034 0.000 0.989 194 R CA 0.761 56.880 56.100 0.032 0.000 1.016 194 R CB -0.093 30.222 30.300 0.025 0.000 0.918 194 R HN 0.639 nan 8.270 nan 0.000 0.473 195 T N -0.672 113.910 114.554 0.046 0.000 2.886 195 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 195 T C -2.571 172.148 174.700 0.032 0.000 1.012 195 T CA -1.847 60.274 62.100 0.035 0.000 0.982 195 T CB 2.862 71.751 68.868 0.036 0.000 1.018 195 T HN -0.166 nan 8.240 nan 0.000 0.451 196 P HA 0.502 nan 4.420 nan 0.000 0.284 196 P C -0.174 177.131 177.300 0.008 0.000 1.292 196 P CA -0.598 62.512 63.100 0.016 0.000 0.800 196 P CB 0.587 32.295 31.700 0.013 0.000 1.188 197 C N -1.264 118.039 119.300 0.006 0.000 2.398 197 C HA 0.882 5.342 4.460 -0.000 0.000 0.364 197 C C 0.447 175.437 174.990 0.000 0.000 1.219 197 C CA -0.304 58.713 59.018 -0.001 0.000 2.312 197 C CB 0.239 27.979 27.740 -0.000 0.000 2.428 197 C HN 0.744 nan 8.230 nan 0.000 0.564 198 T N -0.406 114.145 114.554 -0.004 0.000 2.909 198 T HA 0.764 5.114 4.350 -0.000 0.000 0.299 198 T C -0.533 174.163 174.700 -0.006 0.000 1.073 198 T CA -0.340 61.758 62.100 -0.004 0.000 0.999 198 T CB 1.074 69.939 68.868 -0.004 0.000 1.098 198 T HN 2.018 nan 8.240 nan 0.000 0.477 199 V N -1.308 118.603 119.914 -0.005 0.000 3.141 199 V HA 0.958 5.078 4.120 -0.000 0.000 0.312 199 V C -0.591 175.499 176.094 -0.008 0.000 1.157 199 V CA -1.044 61.252 62.300 -0.008 0.000 1.041 199 V CB 1.987 33.808 31.823 -0.003 0.000 1.071 199 V HN 1.025 nan 8.190 nan 0.000 0.441 200 S N 0.495 116.189 115.700 -0.011 0.000 2.389 200 S HA 0.382 4.852 4.470 -0.000 0.000 0.201 200 S C -0.638 173.959 174.600 -0.006 0.000 1.422 200 S CA -0.352 57.843 58.200 -0.008 0.000 1.216 200 S CB 0.588 63.782 63.200 -0.010 0.000 1.130 200 S HN 0.903 nan 8.310 nan 0.000 0.465 201 c N 3.889 122.488 118.600 -0.001 0.000 2.168 201 c HA 0.386 4.956 4.570 -0.000 0.000 0.333 201 c C 0.679 174.771 174.090 0.004 0.000 1.106 201 c CA -1.492 54.839 56.329 0.004 0.000 1.574 201 c CB -1.483 41.028 42.510 0.002 0.000 2.055 201 c HN 0.660 nan 8.230 nan 0.000 0.473 202 N N 2.463 121.172 118.700 0.015 0.000 2.513 202 N HA 0.271 5.011 4.740 -0.000 0.000 0.268 202 N C -0.111 175.393 175.510 -0.011 0.000 1.180 202 N CA 0.126 53.181 53.050 0.008 0.000 0.948 202 N CB 0.896 39.397 38.487 0.022 0.000 1.083 202 N HN 0.576 nan 8.380 nan 0.000 0.455 203 I N 3.068 123.624 120.570 -0.022 0.000 2.441 203 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 203 I C -1.700 174.382 176.117 -0.059 0.000 1.049 203 I CA -1.591 59.684 61.300 -0.043 0.000 1.381 203 I CB 0.303 38.289 38.000 -0.023 0.000 1.409 203 I HN 0.200 nan 8.210 nan 0.000 0.523 204 P HA 0.077 nan 4.420 nan 0.000 0.271 204 P C 0.802 178.089 177.300 -0.021 0.000 1.216 204 P CA -0.363 62.672 63.100 -0.108 0.000 0.776 204 P CB 0.956 32.511 31.700 -0.241 0.000 0.881 205 V N 2.571 122.477 119.914 -0.013 0.000 2.307 205 V HA -0.114 4.006 4.120 -0.000 0.000 0.245 205 V C 1.411 177.520 176.094 0.025 0.000 1.045 205 V CA 1.087 63.388 62.300 0.002 0.000 1.024 205 V CB -0.295 31.523 31.823 -0.008 0.000 0.651 205 V HN 0.408 nan 8.190 nan 0.000 0.449 206 V N 0.594 120.537 119.914 0.048 0.000 2.763 206 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 206 V C 0.141 176.274 176.094 0.066 0.000 1.059 206 V CA 1.168 63.497 62.300 0.048 0.000 1.138 206 V CB 1.253 33.108 31.823 0.053 0.000 0.940 206 V HN 0.538 nan 8.190 nan 0.000 0.489 207 S N 3.301 119.001 115.700 -0.000 0.000 2.587 207 S HA 0.902 5.372 4.470 -0.000 0.000 0.269 207 S C -0.456 174.104 174.600 -0.066 0.000 1.154 207 S CA 0.142 58.329 58.200 -0.022 0.000 0.824 207 S CB 1.601 64.798 63.200 -0.005 0.000 1.118 207 S HN 1.560 nan 8.310 nan 0.000 0.462 208 G N 1.416 110.162 108.800 -0.090 0.000 2.578 208 G HA2 0.346 4.306 3.960 -0.000 0.000 0.302 208 G HA3 0.346 4.306 3.960 -0.000 0.000 0.302 208 G C -0.478 174.361 174.900 -0.103 0.000 1.243 208 G CA -0.479 44.566 45.100 -0.092 0.000 0.843 208 G HN 0.624 nan 8.290 nan 0.000 0.486 209 K N -0.011 120.334 120.400 -0.091 0.000 2.155 209 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 209 K C 0.398 176.940 176.600 -0.097 0.000 1.052 209 K CA 1.898 58.134 56.287 -0.085 0.000 0.948 209 K CB 0.022 32.488 32.500 -0.057 0.000 0.728 209 K HN 0.589 nan 8.250 nan 0.000 0.448 210 E N -2.892 117.248 120.200 -0.101 0.000 2.435 210 E HA 0.123 4.473 4.350 -0.000 0.000 0.277 210 E C 0.208 176.735 176.600 -0.123 0.000 1.106 210 E CA -0.699 55.647 56.400 -0.091 0.000 0.868 210 E CB -0.158 29.517 29.700 -0.041 0.000 1.454 210 E HN -0.146 nan 8.360 nan 0.000 0.452 211 c N -0.173 118.363 118.600 -0.107 0.000 2.411 211 c HA -0.092 4.478 4.570 -0.000 0.000 0.279 211 c C 2.262 176.246 174.090 -0.176 0.000 1.288 211 c CA 1.431 57.661 56.329 -0.164 0.000 1.764 211 c CB -0.940 41.524 42.510 -0.077 0.000 1.974 211 c HN 0.887 nan 8.230 nan 0.000 0.498 212 E N 1.724 121.837 120.200 -0.145 0.000 2.051 212 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 212 E C 2.025 178.544 176.600 -0.136 0.000 0.991 212 E CA 1.818 58.125 56.400 -0.154 0.000 0.799 212 E CB -0.512 29.100 29.700 -0.145 0.000 0.748 212 E HN 0.673 nan 8.360 nan 0.000 0.449 213 E N -0.122 120.005 120.200 -0.121 0.000 2.085 213 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 213 E C 2.157 178.677 176.600 -0.133 0.000 0.994 213 E CA 1.505 57.839 56.400 -0.109 0.000 0.801 213 E CB -0.217 29.427 29.700 -0.093 0.000 0.743 213 E HN 0.421 nan 8.360 nan 0.000 0.453 214 I N 0.857 121.316 120.570 -0.185 0.000 2.286 214 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 214 I C 2.592 178.577 176.117 -0.220 0.000 1.115 214 I CA 0.822 61.974 61.300 -0.246 0.000 1.392 214 I CB -0.185 37.549 38.000 -0.443 0.000 1.065 214 I HN 0.267 nan 8.210 nan 0.000 0.418 215 I N 0.674 121.125 120.570 -0.199 0.000 2.493 215 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 215 I C 2.463 178.519 176.117 -0.102 0.000 1.160 215 I CA 1.277 62.491 61.300 -0.143 0.000 1.445 215 I CB -0.115 37.811 38.000 -0.123 0.000 1.086 215 I HN 0.140 nan 8.210 nan 0.000 0.433 216 R N 0.187 120.627 120.500 -0.100 0.000 2.275 216 R HA -0.003 4.337 4.340 -0.000 0.000 0.199 216 R C 1.514 177.774 176.300 -0.067 0.000 0.989 216 R CA 0.450 56.504 56.100 -0.076 0.000 1.016 216 R CB 0.090 30.347 30.300 -0.072 0.000 0.918 216 R HN 0.278 nan 8.270 nan 0.000 0.473 217 K N -0.643 119.710 120.400 -0.078 0.000 2.374 217 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 217 K C 0.683 177.251 176.600 -0.052 0.000 1.023 217 K CA 0.519 56.768 56.287 -0.063 0.000 1.103 217 K CB 1.184 33.642 32.500 -0.070 0.000 0.848 217 K HN 0.314 nan 8.250 nan 0.000 0.528 218 G N 0.819 109.586 108.800 -0.055 0.000 2.231 218 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 218 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 218 G C 0.386 175.270 174.900 -0.027 0.000 0.996 218 G CA -0.386 44.692 45.100 -0.037 0.000 0.645 218 G HN 0.379 nan 8.290 nan 0.000 0.498 219 G N 0.430 109.203 108.800 -0.044 0.000 2.494 219 G HA2 0.489 4.449 3.960 -0.000 0.000 0.297 219 G HA3 0.489 4.449 3.960 -0.000 0.000 0.297 219 G C 0.579 175.478 174.900 -0.002 0.000 0.971 219 G CA 0.531 45.634 45.100 0.004 0.000 1.378 219 G HN 0.483 nan 8.290 nan 0.000 0.456 220 E N 0.931 121.147 120.200 0.027 0.000 2.400 220 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 220 E C 1.233 177.861 176.600 0.046 0.000 1.012 220 E CA 0.408 56.819 56.400 0.019 0.000 0.875 220 E CB 0.436 30.139 29.700 0.005 0.000 0.859 220 E HN 0.585 nan 8.360 nan 0.000 0.498 221 T N -0.761 113.833 114.554 0.067 0.000 2.837 221 T HA 0.386 4.736 4.350 -0.000 0.000 0.285 221 T C 0.186 174.950 174.700 0.106 0.000 0.984 221 T CA -0.891 61.245 62.100 0.060 0.000 1.049 221 T CB 1.790 70.647 68.868 -0.018 0.000 0.947 221 T HN -0.270 nan 8.240 nan 0.000 0.472 222 S N 3.455 119.212 115.700 0.094 0.000 2.488 222 S HA 0.378 4.848 4.470 -0.000 0.000 0.278 222 S C 0.314 174.849 174.600 -0.109 0.000 1.259 222 S CA -0.577 57.653 58.200 0.050 0.000 1.061 222 S CB -0.347 62.961 63.200 0.180 0.000 0.910 222 S HN 0.929 nan 8.310 nan 0.000 0.491 223 E N 2.071 122.020 120.200 -0.417 0.000 2.331 223 E HA 0.287 4.637 4.350 -0.000 0.000 0.263 223 E C -1.169 175.049 176.600 -0.637 0.000 1.224 223 E CA -1.049 55.054 56.400 -0.495 0.000 0.898 223 E CB 0.589 30.145 29.700 -0.239 0.000 1.591 223 E HN 0.399 nan 8.360 nan 0.000 0.463 224 M N 1.621 121.001 119.600 -0.368 0.000 2.185 224 M HA 0.359 4.839 4.480 -0.000 0.000 0.357 224 M C -1.778 174.316 176.300 -0.343 0.000 1.260 224 M CA 0.026 55.204 55.300 -0.204 0.000 1.124 224 M CB -0.091 32.485 32.600 -0.040 0.000 1.600 224 M HN 0.657 nan 8.290 nan 0.000 0.467 225 Y N 3.173 123.426 120.300 -0.078 0.000 2.665 225 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 225 Y C -0.925 174.936 175.900 -0.064 0.000 1.085 225 Y CA -0.951 57.105 58.100 -0.073 0.000 1.096 225 Y CB 1.532 39.940 38.460 -0.088 0.000 1.301 225 Y HN 0.596 nan 8.280 nan 0.000 0.493 226 L N 3.435 124.731 121.223 0.121 0.000 2.313 226 L HA 0.650 4.990 4.340 -0.000 0.000 0.283 226 L C -0.746 176.085 176.870 -0.065 0.000 1.013 226 L CA -0.713 54.130 54.840 0.004 0.000 0.816 226 L CB 0.742 42.801 42.059 0.000 0.000 1.236 226 L HN 0.528 nan 8.230 nan 0.000 0.419 227 I N 1.173 121.614 120.570 -0.215 0.000 2.957 227 I HA 0.662 4.832 4.170 -0.000 0.000 0.310 227 I C -0.946 174.946 176.117 -0.374 0.000 1.063 227 I CA -0.791 60.343 61.300 -0.275 0.000 1.033 227 I CB 2.135 39.954 38.000 -0.301 0.000 1.230 227 I HN 0.722 nan 8.210 nan 0.000 0.447 228 Q N 3.394 123.043 119.800 -0.250 0.000 3.021 228 Q HA 0.406 4.746 4.340 -0.000 0.000 0.234 228 Q C -2.421 173.509 176.000 -0.116 0.000 0.930 228 Q CA -1.509 54.184 55.803 -0.184 0.000 0.714 228 Q CB 1.909 30.587 28.738 -0.099 0.000 1.325 228 Q HN 0.480 nan 8.270 nan 0.000 0.473 229 P HA -0.121 nan 4.420 nan 0.000 0.216 229 P C -0.349 176.948 177.300 -0.005 0.000 1.153 229 P CA 1.362 64.444 63.100 -0.030 0.000 0.858 229 P CB 0.292 32.013 31.700 0.034 0.000 0.789 230 D N -3.925 116.481 120.400 0.010 0.000 2.645 230 D HA 0.263 4.903 4.640 -0.000 0.000 0.228 230 D C 0.728 177.034 176.300 0.011 0.000 1.148 230 D CA -0.546 53.463 54.000 0.014 0.000 0.860 230 D CB 1.086 41.904 40.800 0.030 0.000 1.548 230 D HN -0.364 nan 8.370 nan 0.000 0.460 231 S N 0.043 115.748 115.700 0.007 0.000 2.399 231 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 231 S C 1.800 176.408 174.600 0.014 0.000 1.022 231 S CA 1.402 59.606 58.200 0.006 0.000 0.983 231 S CB -0.272 62.930 63.200 0.003 0.000 0.803 231 S HN 0.610 nan 8.310 nan 0.000 0.480 232 S N 1.185 116.898 115.700 0.021 0.000 2.489 232 S HA 0.069 4.539 4.470 -0.000 0.000 0.228 232 S C 0.813 175.435 174.600 0.036 0.000 0.995 232 S CA 0.160 58.376 58.200 0.026 0.000 0.934 232 S CB -0.776 62.440 63.200 0.026 0.000 0.771 232 S HN 0.390 nan 8.310 nan 0.000 0.522 233 V N 0.065 120.007 119.914 0.046 0.000 2.686 233 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 233 V C -0.151 175.985 176.094 0.069 0.000 1.057 233 V CA -1.211 61.132 62.300 0.073 0.000 1.012 233 V CB 1.044 32.935 31.823 0.113 0.000 1.006 233 V HN 0.312 nan 8.190 nan 0.000 0.477 234 K N 4.490 124.944 120.400 0.089 0.000 2.249 234 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 234 K C -2.504 174.161 176.600 0.107 0.000 1.033 234 K CA -1.780 54.553 56.287 0.077 0.000 0.946 234 K CB 0.859 33.402 32.500 0.071 0.000 1.005 234 K HN 0.623 nan 8.250 nan 0.000 0.469 235 P HA -0.041 nan 4.420 nan 0.000 0.261 235 P C -1.476 175.851 177.300 0.045 0.000 1.183 235 P CA 0.402 63.483 63.100 -0.031 0.000 0.761 235 P CB 0.029 31.705 31.700 -0.039 0.000 0.785 236 Y N 0.601 120.900 120.300 -0.002 0.000 2.630 236 Y HA 0.687 5.237 4.550 -0.000 0.000 0.337 236 Y C 0.164 176.059 175.900 -0.008 0.000 1.051 236 Y CA -1.715 56.378 58.100 -0.011 0.000 1.121 236 Y CB 1.315 39.762 38.460 -0.021 0.000 1.299 236 Y HN 0.097 nan 8.280 nan 0.000 0.498 237 R N 1.264 121.894 120.500 0.217 0.000 2.410 237 R HA 0.698 5.038 4.340 -0.000 0.000 0.288 237 R C -1.294 175.099 176.300 0.155 0.000 1.051 237 R CA -0.911 55.255 56.100 0.111 0.000 1.021 237 R CB 1.806 32.129 30.300 0.040 0.000 1.032 237 R HN 0.656 nan 8.270 nan 0.000 0.481 238 V N 2.696 122.681 119.914 0.119 0.000 3.178 238 V HA 0.284 4.404 4.120 -0.000 0.000 0.302 238 V C -1.895 174.334 176.094 0.224 0.000 1.262 238 V CA -0.857 61.542 62.300 0.166 0.000 1.030 238 V CB 2.264 34.231 31.823 0.239 0.000 1.074 238 V HN 0.715 nan 8.190 nan 0.000 0.438 239 Y N 3.698 124.125 120.300 0.210 0.000 2.320 239 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 239 Y C -0.005 176.052 175.900 0.261 0.000 1.055 239 Y CA -0.278 57.968 58.100 0.244 0.000 1.143 239 Y CB 1.196 39.830 38.460 0.290 0.000 1.193 239 Y HN 0.751 nan 8.280 nan 0.000 0.477 240 c N 5.878 124.500 118.600 0.036 0.000 2.303 240 c HA 0.255 4.824 4.570 -0.000 0.000 0.326 240 c C -0.472 173.713 174.090 0.158 0.000 1.285 240 c CA -0.882 55.532 56.329 0.140 0.000 1.675 240 c CB 0.284 42.815 42.510 0.034 0.000 2.289 240 c HN 0.741 nan 8.230 nan 0.000 0.512 241 D N 3.707 124.300 120.400 0.322 0.000 2.359 241 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 241 D C 0.428 176.887 176.300 0.265 0.000 1.118 241 D CA -0.267 53.938 54.000 0.343 0.000 0.844 241 D CB 0.794 41.803 40.800 0.348 0.000 1.059 241 D HN 0.352 nan 8.370 nan 0.000 0.493 242 M N 2.895 122.606 119.600 0.184 0.000 2.383 242 M HA 0.158 4.638 4.480 -0.000 0.000 0.247 242 M C 0.325 176.700 176.300 0.126 0.000 1.117 242 M CA 0.090 55.464 55.300 0.123 0.000 0.995 242 M CB -0.576 32.068 32.600 0.072 0.000 1.480 242 M HN 0.250 nan 8.290 nan 0.000 0.485 243 N N -0.210 118.582 118.700 0.154 0.000 2.516 243 N HA 0.040 4.780 4.740 -0.000 0.000 0.197 243 N C 0.067 175.653 175.510 0.128 0.000 1.064 243 N CA 0.371 53.493 53.050 0.119 0.000 0.866 243 N CB 0.305 38.851 38.487 0.098 0.000 1.255 243 N HN 0.066 nan 8.380 nan 0.000 0.447 244 T N 2.322 116.968 114.554 0.153 0.000 2.853 244 T HA 0.023 4.373 4.350 -0.000 0.000 0.298 244 T C -0.323 174.530 174.700 0.255 0.000 0.978 244 T CA 0.076 62.242 62.100 0.111 0.000 1.152 244 T CB 0.150 68.995 68.868 -0.039 0.000 0.914 244 T HN 0.211 nan 8.240 nan 0.000 0.539 245 E N 3.753 124.060 120.200 0.179 0.000 2.023 245 E HA -0.348 4.002 4.350 -0.000 0.000 0.164 245 E C 0.441 177.207 176.600 0.277 0.000 1.456 245 E CA 0.039 56.579 56.400 0.234 0.000 0.617 245 E CB -1.111 28.767 29.700 0.297 0.000 1.042 245 E HN 0.729 nan 8.360 nan 0.000 0.301 246 N N -2.060 116.729 118.700 0.149 0.000 2.980 246 N HA -0.203 4.537 4.740 -0.000 0.000 0.219 246 N C 0.660 176.198 175.510 0.047 0.000 0.883 246 N CA 1.560 54.650 53.050 0.066 0.000 1.018 246 N CB -1.541 36.949 38.487 0.005 0.000 1.041 246 N HN 0.907 nan 8.380 nan 0.000 0.592 247 G N -0.832 108.064 108.800 0.160 0.000 2.804 247 G HA2 0.251 4.211 3.960 -0.000 0.000 0.230 247 G HA3 0.251 4.211 3.960 -0.000 0.000 0.230 247 G C 0.775 175.605 174.900 -0.117 0.000 1.386 247 G CA 1.183 46.363 45.100 0.133 0.000 0.875 247 G HN 1.470 nan 8.290 nan 0.000 0.557 248 G N -2.638 106.111 108.800 -0.086 0.000 2.132 248 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.234 248 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.234 248 G C 0.255 175.015 174.900 -0.233 0.000 0.989 248 G CA 0.867 45.844 45.100 -0.205 0.000 0.676 248 G HN 1.491 nan 8.290 nan 0.000 0.522 249 W N 0.672 121.989 121.300 0.029 0.000 2.351 249 W HA 0.599 5.259 4.660 -0.000 0.000 0.311 249 W C 0.469 177.037 176.519 0.081 0.000 1.168 249 W CA -0.465 56.913 57.345 0.055 0.000 1.200 249 W CB 1.294 30.787 29.460 0.055 0.000 1.221 249 W HN 0.024 nan 8.180 nan 0.000 0.519 250 T N 3.424 118.172 114.554 0.323 0.000 2.762 250 T HA 0.241 4.591 4.350 -0.000 0.000 0.303 250 T C 0.009 174.878 174.700 0.282 0.000 0.977 250 T CA -0.601 61.654 62.100 0.258 0.000 0.961 250 T CB 0.158 69.138 68.868 0.186 0.000 0.944 250 T HN 0.086 nan 8.240 nan 0.000 0.481 251 V N 5.629 125.729 119.914 0.310 0.000 2.540 251 V HA 0.051 4.170 4.120 -0.000 0.000 0.297 251 V C 0.986 177.189 176.094 0.181 0.000 1.024 251 V CA 0.182 62.613 62.300 0.218 0.000 1.105 251 V CB 0.252 32.217 31.823 0.237 0.000 0.938 251 V HN 0.790 nan 8.190 nan 0.000 0.482 252 I N 2.297 122.881 120.570 0.024 0.000 4.032 252 I HA 0.234 4.404 4.170 -0.000 0.000 0.313 252 I C 0.651 176.601 176.117 -0.277 0.000 1.272 252 I CA 0.874 62.131 61.300 -0.071 0.000 1.307 252 I CB 0.147 38.109 38.000 -0.064 0.000 1.155 252 I HN 0.646 nan 8.210 nan 0.000 0.431 253 Q N 1.610 121.270 119.800 -0.234 0.000 2.353 253 Q HA 0.375 4.715 4.340 -0.000 0.000 0.275 253 Q C -1.938 173.943 176.000 -0.199 0.000 1.029 253 Q CA -0.278 55.457 55.803 -0.113 0.000 0.848 253 Q CB 3.190 32.132 28.738 0.339 0.000 1.390 253 Q HN 0.236 nan 8.270 nan 0.000 0.401 254 N N 1.504 120.097 118.700 -0.179 0.000 2.452 254 N HA 0.425 5.165 4.740 -0.000 0.000 0.277 254 N C -1.895 173.580 175.510 -0.059 0.000 1.078 254 N CA -0.363 52.592 53.050 -0.160 0.000 0.947 254 N CB 1.179 39.503 38.487 -0.272 0.000 1.655 254 N HN 0.420 nan 8.380 nan 0.000 0.490 255 R N 2.047 122.496 120.500 -0.085 0.000 2.686 255 R HA 0.446 4.786 4.340 -0.000 0.000 0.286 255 R C -0.101 176.187 176.300 -0.020 0.000 0.969 255 R CA -0.440 55.620 56.100 -0.066 0.000 0.898 255 R CB 1.426 31.674 30.300 -0.086 0.000 1.183 255 R HN 0.912 nan 8.270 nan 0.000 0.456 256 Q N -0.508 119.283 119.800 -0.015 0.000 1.580 256 Q HA 0.048 4.388 4.340 -0.000 0.000 0.161 256 Q C -0.711 175.244 176.000 -0.075 0.000 0.694 256 Q CA 0.237 56.022 55.803 -0.029 0.000 0.719 256 Q CB 0.491 29.190 28.738 -0.065 0.000 1.184 256 Q HN 0.527 nan 8.270 nan 0.000 0.367 257 D N -0.765 119.465 120.400 -0.283 0.000 2.619 257 D HA 0.179 4.819 4.640 -0.000 0.000 0.300 257 D C 0.953 176.885 176.300 -0.613 0.000 1.502 257 D CA 0.360 54.172 54.000 -0.314 0.000 0.865 257 D CB 0.079 40.840 40.800 -0.065 0.000 1.343 257 D HN 0.361 nan 8.370 nan 0.000 0.447 258 G N 1.060 109.197 108.800 -1.105 0.000 2.258 258 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.274 258 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.274 258 G C 1.115 175.910 174.900 -0.175 0.000 1.021 258 G CA 1.045 45.721 45.100 -0.708 0.000 0.798 258 G HN 0.888 nan 8.290 nan 0.000 0.507 259 S N -2.259 113.386 115.700 -0.093 0.000 2.561 259 S HA 0.447 4.917 4.470 -0.000 0.000 0.225 259 S C 0.744 175.388 174.600 0.073 0.000 0.977 259 S CA 0.741 58.943 58.200 0.003 0.000 0.926 259 S CB 0.741 63.947 63.200 0.010 0.000 0.769 259 S HN 0.829 nan 8.310 nan 0.000 0.533 260 V N 1.864 121.872 119.914 0.157 0.000 2.735 260 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 260 V C -0.812 175.462 176.094 0.300 0.000 1.061 260 V CA -1.084 61.346 62.300 0.218 0.000 0.913 260 V CB 1.883 33.871 31.823 0.276 0.000 1.005 260 V HN 0.200 nan 8.190 nan 0.000 0.428 261 D N 1.983 122.469 120.400 0.144 0.000 2.339 261 D HA 0.214 4.854 4.640 -0.000 0.000 0.256 261 D C -0.022 176.308 176.300 0.050 0.000 1.214 261 D CA 0.180 54.248 54.000 0.113 0.000 0.877 261 D CB 0.904 41.696 40.800 -0.013 0.000 1.111 261 D HN 0.376 nan 8.370 nan 0.000 0.478 262 F N 1.179 121.190 119.950 0.101 0.000 2.695 262 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 262 F C 1.897 177.805 175.800 0.180 0.000 1.091 262 F CA -0.346 57.763 58.000 0.182 0.000 1.300 262 F CB 0.762 39.927 39.000 0.275 0.000 1.071 262 F HN 0.428 nan 8.300 nan 0.000 0.578 263 G N 1.960 110.913 108.800 0.255 0.000 3.064 263 G HA2 0.390 4.350 3.960 -0.000 0.000 0.286 263 G HA3 0.390 4.350 3.960 -0.000 0.000 0.286 263 G C 0.207 175.285 174.900 0.298 0.000 0.834 263 G CA -0.336 44.953 45.100 0.316 0.000 1.856 263 G HN 0.103 nan 8.290 nan 0.000 0.559 264 R N 0.592 121.223 120.500 0.219 0.000 2.919 264 R HA 0.469 4.809 4.340 -0.000 0.000 0.260 264 R C -0.014 176.298 176.300 0.020 0.000 1.067 264 R CA -0.943 55.149 56.100 -0.013 0.000 1.003 264 R CB 2.109 32.087 30.300 -0.537 0.000 1.192 264 R HN 0.225 nan 8.270 nan 0.000 0.488 265 K N 0.309 120.624 120.400 -0.141 0.000 2.140 265 K HA 0.028 4.348 4.320 -0.000 0.000 0.237 265 K C 0.873 177.586 176.600 0.188 0.000 1.045 265 K CA -0.459 55.748 56.287 -0.133 0.000 0.896 265 K CB 0.538 32.951 32.500 -0.145 0.000 1.122 265 K HN 0.530 nan 8.250 nan 0.000 0.503 266 W N 1.622 122.942 121.300 0.033 0.000 2.335 266 W HA -0.280 4.380 4.660 -0.000 0.000 0.311 266 W C 1.390 178.007 176.519 0.163 0.000 1.213 266 W CA 2.311 59.742 57.345 0.143 0.000 1.274 266 W CB -0.216 29.304 29.460 0.101 0.000 1.148 266 W HN 0.758 nan 8.180 nan 0.000 0.498 267 D N -0.528 120.037 120.400 0.274 0.000 2.092 267 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 267 D C -0.710 175.629 176.300 0.065 0.000 0.994 267 D CA 2.174 56.265 54.000 0.151 0.000 0.828 267 D CB -1.257 39.626 40.800 0.139 0.000 0.963 267 D HN 0.002 nan 8.370 nan 0.000 0.450 268 P HA -0.128 nan 4.420 nan 0.000 0.215 268 P C 0.875 178.274 177.300 0.165 0.000 1.153 268 P CA 1.116 64.233 63.100 0.028 0.000 0.853 268 P CB -0.150 31.437 31.700 -0.189 0.000 0.788 269 Y N -0.017 120.349 120.300 0.109 0.000 2.403 269 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 269 Y C 2.409 178.252 175.900 -0.095 0.000 1.143 269 Y CA 1.340 59.502 58.100 0.103 0.000 1.257 269 Y CB -0.419 37.982 38.460 -0.098 0.000 0.984 269 Y HN -0.074 nan 8.280 nan 0.000 0.550 270 K N -0.445 119.893 120.400 -0.103 0.000 2.137 270 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 270 K C 1.642 178.186 176.600 -0.093 0.000 1.052 270 K CA 0.901 57.056 56.287 -0.220 0.000 0.961 270 K CB 0.175 32.562 32.500 -0.188 0.000 0.741 270 K HN 0.167 nan 8.250 nan 0.000 0.452 271 Q N 0.113 119.903 119.800 -0.015 0.000 2.269 271 Q HA 0.129 4.469 4.340 -0.000 0.000 0.201 271 Q C 0.653 176.629 176.000 -0.040 0.000 0.946 271 Q CA 1.015 56.805 55.803 -0.021 0.000 0.877 271 Q CB 0.559 29.305 28.738 0.014 0.000 0.963 271 Q HN 0.503 nan 8.270 nan 0.000 0.472 272 G N 1.086 109.911 108.800 0.042 0.000 2.629 272 G HA2 0.029 3.989 3.960 -0.000 0.000 0.686 272 G HA3 0.029 3.989 3.960 -0.000 0.000 0.686 272 G C -0.785 174.157 174.900 0.070 0.000 1.232 272 G CA -0.435 44.646 45.100 -0.032 0.000 0.803 272 G HN 0.249 nan 8.290 nan 0.000 0.638 273 F N -1.489 118.444 119.950 -0.028 0.000 2.807 273 F HA 0.899 5.426 4.527 -0.000 0.000 0.316 273 F C 0.655 176.428 175.800 -0.044 0.000 1.162 273 F CA 0.034 57.982 58.000 -0.087 0.000 0.910 273 F CB 0.905 39.792 39.000 -0.188 0.000 1.314 273 F HN 2.562 nan 8.300 nan 0.000 0.454 274 G N 1.287 110.212 108.800 0.208 0.000 2.500 274 G HA2 0.044 4.004 3.960 -0.000 0.000 0.209 274 G HA3 0.044 4.004 3.960 -0.000 0.000 0.209 274 G C -2.095 172.858 174.900 0.089 0.000 1.283 274 G CA -0.731 44.465 45.100 0.161 0.000 0.960 274 G HN 1.009 nan 8.290 nan 0.000 0.528 275 N N 0.157 118.928 118.700 0.117 0.000 2.392 275 N HA 0.427 5.167 4.740 -0.000 0.000 0.283 275 N C 1.308 176.831 175.510 0.021 0.000 1.003 275 N CA -0.171 52.908 53.050 0.048 0.000 0.892 275 N CB 2.074 40.601 38.487 0.066 0.000 1.193 275 N HN 0.373 nan 8.380 nan 0.000 0.487 276 V N 0.946 120.744 119.914 -0.193 0.000 2.323 276 V HA 0.014 4.134 4.120 -0.000 0.000 0.244 276 V C 0.934 177.051 176.094 0.040 0.000 1.041 276 V CA 1.598 63.663 62.300 -0.392 0.000 1.025 276 V CB -0.331 31.263 31.823 -0.382 0.000 0.656 276 V HN 0.837 nan 8.190 nan 0.000 0.451 277 A N -0.877 121.984 122.820 0.069 0.000 2.612 277 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 277 A C -0.368 177.263 177.584 0.079 0.000 1.075 277 A CA 0.159 52.284 52.037 0.147 0.000 0.680 277 A CB 1.596 20.739 19.000 0.237 0.000 1.279 277 A HN 0.265 nan 8.150 nan 0.000 0.411 278 T N -1.014 113.585 114.554 0.074 0.000 2.916 278 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 278 T C -0.324 174.380 174.700 0.006 0.000 1.055 278 T CA -0.838 61.280 62.100 0.030 0.000 1.009 278 T CB 0.958 69.838 68.868 0.021 0.000 1.118 278 T HN 0.582 nan 8.240 nan 0.000 0.497 279 N N 1.198 119.881 118.700 -0.028 0.000 2.492 279 N HA 0.325 5.065 4.740 -0.000 0.000 0.260 279 N C -0.078 175.373 175.510 -0.098 0.000 1.215 279 N CA 0.005 53.007 53.050 -0.080 0.000 0.923 279 N CB 0.418 38.858 38.487 -0.078 0.000 1.092 279 N HN 0.671 nan 8.380 nan 0.000 0.448 280 T N 0.765 115.209 114.554 -0.182 0.000 2.910 280 T HA 0.070 4.420 4.350 -0.000 0.000 0.293 280 T C 0.802 175.417 174.700 -0.141 0.000 1.015 280 T CA -0.589 61.414 62.100 -0.162 0.000 1.094 280 T CB 0.761 69.480 68.868 -0.250 0.000 0.968 280 T HN 0.663 nan 8.240 nan 0.000 0.521 281 D N 2.786 123.135 120.400 -0.085 0.000 1.686 281 D HA -0.240 4.400 4.640 -0.000 0.000 0.614 281 D C 1.106 177.364 176.300 -0.069 0.000 0.720 281 D CA 2.079 56.042 54.000 -0.061 0.000 1.723 281 D CB -0.940 39.835 40.800 -0.042 0.000 0.449 281 D HN 0.798 nan 8.370 nan 0.000 0.294 282 G N -0.687 108.069 108.800 -0.073 0.000 4.876 282 G HA2 0.513 4.473 3.960 -0.000 0.000 0.304 282 G HA3 0.513 4.473 3.960 -0.000 0.000 0.304 282 G C -0.630 174.225 174.900 -0.075 0.000 1.396 282 G CA -0.650 44.413 45.100 -0.061 0.000 0.978 282 G HN 0.150 nan 8.290 nan 0.000 0.565 283 K N -0.381 119.934 120.400 -0.143 0.000 2.378 283 K HA 0.398 4.718 4.320 -0.000 0.000 0.244 283 K C 0.783 177.300 176.600 -0.138 0.000 1.039 283 K CA -0.879 55.307 56.287 -0.167 0.000 0.863 283 K CB 1.282 33.492 32.500 -0.483 0.000 1.326 283 K HN 0.147 nan 8.250 nan 0.000 0.460 284 N N -1.039 117.652 118.700 -0.015 0.000 2.280 284 N HA 0.051 4.791 4.740 -0.000 0.000 0.192 284 N C -0.407 175.142 175.510 0.065 0.000 1.109 284 N CA 0.083 53.151 53.050 0.031 0.000 0.855 284 N CB -0.165 38.367 38.487 0.075 0.000 0.974 284 N HN 0.482 nan 8.380 nan 0.000 0.482 285 Y N -1.892 118.386 120.300 -0.036 0.000 2.587 285 Y HA 0.703 5.253 4.550 -0.000 0.000 0.337 285 Y C -0.677 175.200 175.900 -0.037 0.000 1.065 285 Y CA -2.520 55.547 58.100 -0.055 0.000 1.126 285 Y CB 0.619 39.027 38.460 -0.087 0.000 1.279 285 Y HN -0.183 nan 8.280 nan 0.000 0.489 286 c N 2.378 121.004 118.600 0.043 0.000 2.176 286 c HA 0.516 5.086 4.570 -0.000 0.000 0.329 286 c C 1.368 175.524 174.090 0.111 0.000 1.113 286 c CA 0.052 56.388 56.329 0.012 0.000 1.562 286 c CB -0.535 41.999 42.510 0.040 0.000 2.040 286 c HN 1.122 nan 8.230 nan 0.000 0.460 287 G N 2.535 111.381 108.800 0.076 0.000 3.126 287 G HA2 0.261 4.221 3.960 -0.000 0.000 0.224 287 G HA3 0.261 4.221 3.960 -0.000 0.000 0.224 287 G C 0.274 175.371 174.900 0.328 0.000 1.142 287 G CA 0.082 45.314 45.100 0.221 0.000 0.759 287 G HN 0.639 nan 8.290 nan 0.000 0.550 288 L N 2.466 123.837 121.223 0.247 0.000 2.296 288 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 288 L C -2.134 174.825 176.870 0.149 0.000 1.023 288 L CA -2.183 52.763 54.840 0.177 0.000 0.812 288 L CB 2.311 44.406 42.059 0.061 0.000 1.223 288 L HN -0.079 nan 8.230 nan 0.000 0.421 289 P HA 0.193 nan 4.420 nan 0.000 0.274 289 P C -0.352 176.912 177.300 -0.060 0.000 1.237 289 P CA -0.121 62.765 63.100 -0.355 0.000 0.793 289 P CB 1.604 32.684 31.700 -1.033 0.000 0.977 290 G N 0.422 109.276 108.800 0.091 0.000 3.016 290 G HA2 0.351 4.311 3.960 -0.000 0.000 0.270 290 G HA3 0.351 4.311 3.960 -0.000 0.000 0.270 290 G C -0.942 174.073 174.900 0.190 0.000 1.352 290 G CA -0.640 44.533 45.100 0.122 0.000 1.060 290 G HN 0.449 nan 8.290 nan 0.000 0.538 291 E N -0.335 119.984 120.200 0.198 0.000 2.283 291 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 291 E C -1.304 175.528 176.600 0.388 0.000 1.027 291 E CA -0.080 56.472 56.400 0.253 0.000 0.843 291 E CB 1.474 31.348 29.700 0.290 0.000 1.062 291 E HN 0.515 nan 8.360 nan 0.000 0.401 292 Y N -0.020 120.423 120.300 0.239 0.000 2.732 292 Y HA 0.363 4.913 4.550 -0.000 0.000 0.342 292 Y C -2.204 173.715 175.900 0.032 0.000 1.203 292 Y CA -1.378 56.733 58.100 0.017 0.000 1.092 292 Y CB 0.909 39.344 38.460 -0.041 0.000 1.345 292 Y HN 0.615 nan 8.280 nan 0.000 0.458 293 W N 5.925 126.983 121.300 -0.403 0.000 2.475 293 W HA 0.380 5.040 4.660 -0.000 0.000 0.320 293 W C -0.377 176.025 176.519 -0.196 0.000 1.022 293 W CA -1.037 56.057 57.345 -0.417 0.000 1.240 293 W CB 2.125 31.014 29.460 -0.952 0.000 1.328 293 W HN 0.917 nan 8.180 nan 0.000 0.439 294 L N 5.448 126.467 121.223 -0.340 0.000 2.081 294 L HA 0.092 4.432 4.340 -0.000 0.000 0.212 294 L C 0.892 177.510 176.870 -0.420 0.000 1.080 294 L CA 2.782 57.473 54.840 -0.250 0.000 0.754 294 L CB -0.710 41.238 42.059 -0.185 0.000 0.893 294 L HN 0.678 nan 8.230 nan 0.000 0.433 295 G N -1.916 106.469 108.800 -0.691 0.000 2.764 295 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.678 295 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.678 295 G C 0.049 174.694 174.900 -0.425 0.000 1.341 295 G CA -0.053 44.825 45.100 -0.371 0.000 0.836 295 G HN 0.259 nan 8.290 nan 0.000 0.632 296 N N 0.192 118.660 118.700 -0.388 0.000 2.120 296 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 296 N C 1.487 176.741 175.510 -0.427 0.000 1.024 296 N CA 1.334 53.975 53.050 -0.681 0.000 0.852 296 N CB 0.040 37.520 38.487 -1.678 0.000 1.003 296 N HN 0.576 nan 8.380 nan 0.000 0.424 297 D N 1.053 121.319 120.400 -0.224 0.000 2.117 297 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 297 D C 1.722 177.986 176.300 -0.060 0.000 0.987 297 D CA 1.118 55.108 54.000 -0.017 0.000 0.829 297 D CB -0.043 40.766 40.800 0.015 0.000 0.961 297 D HN 0.285 nan 8.370 nan 0.000 0.460 298 K N 0.328 120.632 120.400 -0.159 0.000 2.026 298 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 298 K C 2.379 178.934 176.600 -0.075 0.000 1.048 298 K CA 0.681 56.875 56.287 -0.156 0.000 0.929 298 K CB -0.092 32.184 32.500 -0.373 0.000 0.713 298 K HN 0.157 nan 8.250 nan 0.000 0.439 299 I N 0.704 121.189 120.570 -0.142 0.000 2.226 299 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 299 I C 2.687 178.782 176.117 -0.038 0.000 1.100 299 I CA 0.990 62.240 61.300 -0.082 0.000 1.374 299 I CB -0.382 37.535 38.000 -0.138 0.000 1.057 299 I HN 0.163 nan 8.210 nan 0.000 0.413 300 S N 0.232 115.916 115.700 -0.027 0.000 2.353 300 S HA -0.282 4.188 4.470 -0.000 0.000 0.222 300 S C 2.129 176.738 174.600 0.014 0.000 1.035 300 S CA 1.720 59.933 58.200 0.022 0.000 1.025 300 S CB -0.311 62.971 63.200 0.136 0.000 0.902 300 S HN 0.426 nan 8.310 nan 0.000 0.440 301 Q N 0.522 120.342 119.800 0.032 0.000 2.124 301 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 301 Q C 2.240 178.264 176.000 0.039 0.000 0.977 301 Q CA 1.447 57.275 55.803 0.042 0.000 0.850 301 Q CB -0.467 28.307 28.738 0.060 0.000 0.901 301 Q HN 0.627 nan 8.270 nan 0.000 0.429 302 L N 0.490 121.742 121.223 0.048 0.000 2.017 302 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 302 L C 2.657 179.547 176.870 0.033 0.000 1.073 302 L CA 1.902 56.777 54.840 0.059 0.000 0.745 302 L CB -0.784 41.330 42.059 0.092 0.000 0.894 302 L HN 0.346 nan 8.230 nan 0.000 0.432 303 T N -3.134 111.411 114.554 -0.014 0.000 2.962 303 T HA -0.153 4.196 4.350 -0.000 0.000 0.270 303 T C 1.780 176.452 174.700 -0.047 0.000 1.088 303 T CA 0.661 62.723 62.100 -0.064 0.000 1.127 303 T CB -0.233 68.463 68.868 -0.287 0.000 0.883 303 T HN 0.267 nan 8.240 nan 0.000 0.493 304 R N -0.093 120.391 120.500 -0.028 0.000 2.334 304 R HA 0.399 4.739 4.340 -0.000 0.000 0.220 304 R C 1.787 178.091 176.300 0.007 0.000 0.917 304 R CA -0.077 56.016 56.100 -0.012 0.000 1.073 304 R CB -0.164 30.133 30.300 -0.005 0.000 1.056 304 R HN 0.437 nan 8.270 nan 0.000 0.506 305 M N -0.307 119.303 119.600 0.016 0.000 2.562 305 M HA 0.081 4.560 4.480 -0.000 0.000 0.257 305 M C 0.755 177.068 176.300 0.021 0.000 1.099 305 M CA 0.542 55.854 55.300 0.019 0.000 1.099 305 M CB 0.538 33.151 32.600 0.022 0.000 1.427 305 M HN 0.264 nan 8.290 nan 0.000 0.489 306 G N -0.333 108.483 108.800 0.027 0.000 2.337 306 G HA2 0.152 4.112 3.960 -0.000 0.000 0.298 306 G HA3 0.152 4.112 3.960 -0.000 0.000 0.298 306 G C -3.207 171.728 174.900 0.058 0.000 1.335 306 G CA -1.290 43.832 45.100 0.036 0.000 0.875 306 G HN -0.164 nan 8.290 nan 0.000 0.579 307 P HA 0.294 nan 4.420 nan 0.000 0.258 307 P C -0.257 177.154 177.300 0.184 0.000 1.172 307 P CA 0.744 63.916 63.100 0.121 0.000 0.762 307 P CB 0.588 32.399 31.700 0.185 0.000 0.764 308 T N 2.692 117.346 114.554 0.166 0.000 2.876 308 T HA 0.405 4.755 4.350 -0.000 0.000 0.289 308 T C -0.302 174.584 174.700 0.310 0.000 1.014 308 T CA -0.825 61.410 62.100 0.225 0.000 0.986 308 T CB 1.367 70.340 68.868 0.176 0.000 1.021 308 T HN 0.403 nan 8.240 nan 0.000 0.458 309 E N 2.048 122.477 120.200 0.382 0.000 2.221 309 E HA 0.740 5.090 4.350 -0.000 0.000 0.268 309 E C -1.295 175.612 176.600 0.513 0.000 0.933 309 E CA -1.092 55.584 56.400 0.460 0.000 0.809 309 E CB 1.682 31.710 29.700 0.547 0.000 1.190 309 E HN 0.332 nan 8.360 nan 0.000 0.406 310 L N 2.566 124.046 121.223 0.428 0.000 2.365 310 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 310 L C -1.856 175.039 176.870 0.042 0.000 1.000 310 L CA -0.958 54.002 54.840 0.201 0.000 0.819 310 L CB 1.857 43.811 42.059 -0.174 0.000 1.284 310 L HN 0.690 nan 8.230 nan 0.000 0.418 311 L N 5.929 127.009 121.223 -0.238 0.000 2.376 311 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 311 L C -1.429 175.177 176.870 -0.440 0.000 0.987 311 L CA -0.104 54.358 54.840 -0.629 0.000 0.828 311 L CB 1.491 42.788 42.059 -1.271 0.000 1.249 311 L HN 0.570 nan 8.230 nan 0.000 0.409 312 I N 4.526 124.882 120.570 -0.357 0.000 2.355 312 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 312 I C -0.348 175.518 176.117 -0.418 0.000 0.999 312 I CA -0.425 60.689 61.300 -0.310 0.000 1.163 312 I CB 1.532 39.402 38.000 -0.217 0.000 1.316 312 I HN 0.610 nan 8.210 nan 0.000 0.454 313 E N 7.846 127.821 120.200 -0.375 0.000 2.207 313 E HA 0.757 5.107 4.350 -0.000 0.000 0.270 313 E C -0.768 175.638 176.600 -0.323 0.000 0.927 313 E CA -0.842 55.336 56.400 -0.370 0.000 0.799 313 E CB 2.486 31.993 29.700 -0.322 0.000 1.172 313 E HN 0.524 nan 8.360 nan 0.000 0.404 314 M N -0.142 119.260 119.600 -0.331 0.000 2.578 314 M HA 0.596 5.076 4.480 -0.000 0.000 0.276 314 M C -1.448 174.782 176.300 -0.117 0.000 1.245 314 M CA -0.860 54.312 55.300 -0.213 0.000 0.871 314 M CB 2.600 35.072 32.600 -0.213 0.000 1.722 314 M HN 0.392 nan 8.290 nan 0.000 0.473 315 E N 1.116 121.326 120.200 0.015 0.000 2.356 315 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 315 E C -1.850 174.815 176.600 0.110 0.000 0.904 315 E CA -0.589 55.865 56.400 0.090 0.000 0.757 315 E CB 2.504 32.166 29.700 -0.064 0.000 1.232 315 E HN 0.820 nan 8.360 nan 0.000 0.442 316 D N 0.927 121.421 120.400 0.157 0.000 2.539 316 D HA 0.116 4.756 4.640 -0.000 0.000 0.276 316 D C 0.208 176.470 176.300 -0.062 0.000 1.206 316 D CA -0.443 53.623 54.000 0.111 0.000 1.081 316 D CB 0.136 40.946 40.800 0.016 0.000 1.142 316 D HN 0.504 nan 8.370 nan 0.000 0.595 317 W N -0.856 120.481 121.300 0.062 0.000 3.377 317 W HA 0.292 4.952 4.660 -0.000 0.000 0.277 317 W C 1.269 177.782 176.519 -0.010 0.000 1.311 317 W CA -0.217 57.104 57.345 -0.040 0.000 1.703 317 W CB 0.028 29.412 29.460 -0.127 0.000 1.095 317 W HN 0.284 nan 8.180 nan 0.000 0.715 318 K N -0.656 119.830 120.400 0.143 0.000 2.373 318 K HA 0.293 4.613 4.320 -0.000 0.000 0.200 318 K C 1.565 178.196 176.600 0.051 0.000 1.054 318 K CA 0.576 56.918 56.287 0.091 0.000 1.065 318 K CB 0.924 33.462 32.500 0.064 0.000 0.886 318 K HN 0.013 nan 8.250 nan 0.000 0.546 319 G N 1.682 110.498 108.800 0.027 0.000 2.175 319 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 319 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 319 G C -0.523 174.403 174.900 0.043 0.000 0.982 319 G CA -0.073 45.033 45.100 0.010 0.000 0.641 319 G HN 0.238 nan 8.290 nan 0.000 0.527 320 D N 1.000 121.458 120.400 0.096 0.000 2.341 320 D HA 0.571 5.210 4.640 -0.000 0.000 0.245 320 D C 0.637 177.079 176.300 0.236 0.000 1.106 320 D CA 0.428 54.528 54.000 0.166 0.000 0.905 320 D CB 0.872 41.809 40.800 0.229 0.000 1.202 320 D HN 0.457 nan 8.370 nan 0.000 0.426 321 K N 0.169 120.636 120.400 0.111 0.000 2.426 321 K HA 0.684 5.004 4.320 -0.000 0.000 0.251 321 K C -0.749 175.672 176.600 -0.298 0.000 0.941 321 K CA -1.015 55.230 56.287 -0.069 0.000 0.808 321 K CB 2.532 34.971 32.500 -0.101 0.000 1.265 321 K HN 0.290 nan 8.250 nan 0.000 0.432 322 V N -1.760 117.787 119.914 -0.612 0.000 3.182 322 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 322 V C -1.588 174.139 176.094 -0.612 0.000 1.240 322 V CA -1.061 60.811 62.300 -0.713 0.000 1.063 322 V CB 2.009 33.077 31.823 -1.258 0.000 1.076 322 V HN 0.938 nan 8.190 nan 0.000 0.446 323 K N 0.846 120.934 120.400 -0.521 0.000 2.556 323 K HA 0.924 5.244 4.320 -0.000 0.000 0.274 323 K C -1.216 175.152 176.600 -0.387 0.000 0.966 323 K CA -0.452 55.556 56.287 -0.465 0.000 0.865 323 K CB 2.393 34.669 32.500 -0.372 0.000 1.444 323 K HN 1.659 nan 8.250 nan 0.000 0.433 324 A N 2.088 124.687 122.820 -0.368 0.000 2.332 324 A HA 0.408 4.728 4.320 -0.000 0.000 0.300 324 A C -1.460 175.969 177.584 -0.259 0.000 1.153 324 A CA -0.678 51.254 52.037 -0.175 0.000 0.764 324 A CB 0.595 19.626 19.000 0.050 0.000 1.174 324 A HN 0.684 nan 8.150 nan 0.000 0.467 325 H N 1.529 120.347 119.070 -0.420 0.000 2.467 325 H HA 0.436 4.992 4.556 -0.000 0.000 0.326 325 H C -1.606 173.450 175.328 -0.453 0.000 1.094 325 H CA 0.250 56.104 56.048 -0.324 0.000 1.253 325 H CB 1.008 30.601 29.762 -0.281 0.000 1.439 325 H HN 0.636 nan 8.280 nan 0.000 0.479 326 Y N 1.910 122.352 120.300 0.236 0.000 2.447 326 Y HA 0.172 4.722 4.550 -0.000 0.000 0.325 326 Y C 1.449 177.485 175.900 0.227 0.000 0.976 326 Y CA -0.485 57.741 58.100 0.211 0.000 1.280 326 Y CB 1.801 40.351 38.460 0.150 0.000 1.104 326 Y HN 0.875 nan 8.280 nan 0.000 0.486 327 G N 2.301 111.251 108.800 0.249 0.000 2.517 327 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.222 327 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.222 327 G C 0.671 175.577 174.900 0.010 0.000 1.109 327 G CA 0.896 46.084 45.100 0.146 0.000 0.746 327 G HN 0.777 nan 8.290 nan 0.000 0.576 328 G N -1.178 107.690 108.800 0.112 0.000 2.643 328 G HA2 0.516 4.476 3.960 -0.000 0.000 0.305 328 G HA3 0.516 4.476 3.960 -0.000 0.000 0.305 328 G C -1.950 173.101 174.900 0.252 0.000 1.387 328 G CA -0.678 44.472 45.100 0.084 0.000 0.982 328 G HN 0.181 nan 8.290 nan 0.000 0.501 329 F N 1.889 121.864 119.950 0.041 0.000 2.588 329 F HA 0.758 5.285 4.527 -0.000 0.000 0.318 329 F C -0.780 175.018 175.800 -0.004 0.000 1.155 329 F CA -0.651 57.355 58.000 0.009 0.000 0.967 329 F CB 2.273 41.307 39.000 0.057 0.000 1.236 329 F HN 0.472 nan 8.300 nan 0.000 0.455 330 T N 5.135 119.364 114.554 -0.542 0.000 2.916 330 T HA 0.679 5.029 4.350 -0.000 0.000 0.305 330 T C -1.636 172.729 174.700 -0.559 0.000 1.119 330 T CA -0.674 61.112 62.100 -0.524 0.000 1.008 330 T CB 2.084 70.829 68.868 -0.205 0.000 1.129 330 T HN 0.382 nan 8.240 nan 0.000 0.480 331 V N 3.466 123.142 119.914 -0.397 0.000 2.482 331 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 331 V C -0.258 175.859 176.094 0.038 0.000 1.026 331 V CA -1.008 61.213 62.300 -0.131 0.000 0.856 331 V CB 1.792 33.580 31.823 -0.058 0.000 1.001 331 V HN 0.756 nan 8.190 nan 0.000 0.424 332 Q N 2.634 122.511 119.800 0.128 0.000 2.500 332 Q HA 0.242 4.582 4.340 -0.000 0.000 0.215 332 Q C 0.277 176.399 176.000 0.203 0.000 1.062 332 Q CA -0.216 55.669 55.803 0.138 0.000 0.996 332 Q CB 0.663 29.486 28.738 0.142 0.000 1.239 332 Q HN 0.955 nan 8.270 nan 0.000 0.578 333 N N -1.038 117.733 118.700 0.117 0.000 2.347 333 N HA -0.077 4.663 4.740 -0.000 0.000 0.253 333 N C 0.672 176.072 175.510 -0.183 0.000 1.274 333 N CA -0.083 53.015 53.050 0.080 0.000 0.941 333 N CB 0.392 38.910 38.487 0.052 0.000 1.200 333 N HN 0.683 nan 8.380 nan 0.000 0.514 334 E N -0.622 119.360 120.200 -0.363 0.000 2.160 334 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 334 E C 1.649 178.084 176.600 -0.274 0.000 0.991 334 E CA 1.361 57.337 56.400 -0.706 0.000 0.810 334 E CB -0.350 29.212 29.700 -0.229 0.000 0.742 334 E HN 0.670 nan 8.360 nan 0.000 0.466 335 A N 1.508 124.253 122.820 -0.125 0.000 1.883 335 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 335 A C 1.798 179.334 177.584 -0.081 0.000 1.186 335 A CA 1.578 53.571 52.037 -0.074 0.000 0.624 335 A CB -0.512 18.468 19.000 -0.034 0.000 0.822 335 A HN 0.289 nan 8.150 nan 0.000 0.444 336 N N 0.129 118.801 118.700 -0.048 0.000 2.413 336 N HA 0.035 4.775 4.740 -0.000 0.000 0.207 336 N C -0.512 175.040 175.510 0.069 0.000 1.206 336 N CA 0.409 53.471 53.050 0.020 0.000 0.832 336 N CB -0.033 38.512 38.487 0.098 0.000 1.037 336 N HN 0.460 nan 8.380 nan 0.000 0.467 337 K N -0.023 120.350 120.400 -0.044 0.000 3.016 337 K HA -0.236 4.084 4.320 -0.000 0.000 0.262 337 K C -0.803 176.031 176.600 0.389 0.000 1.043 337 K CA 0.270 56.620 56.287 0.105 0.000 0.761 337 K CB -1.793 30.714 32.500 0.012 0.000 1.230 337 K HN 0.263 nan 8.250 nan 0.000 0.485 338 Y N -1.976 118.551 120.300 0.378 0.000 3.721 338 Y HA -0.324 4.226 4.550 -0.000 0.000 0.218 338 Y C 0.909 177.149 175.900 0.568 0.000 1.188 338 Y CA 1.377 59.701 58.100 0.374 0.000 1.607 338 Y CB -2.347 36.257 38.460 0.239 0.000 1.496 338 Y HN 0.513 nan 8.280 nan 0.000 0.626 339 Q N 0.785 120.948 119.800 0.605 0.000 2.310 339 Q HA 0.190 4.529 4.340 -0.000 0.000 0.315 339 Q C 0.303 176.418 176.000 0.193 0.000 1.081 339 Q CA 0.235 56.306 55.803 0.446 0.000 0.981 339 Q CB 0.447 29.385 28.738 0.333 0.000 1.184 339 Q HN 0.606 nan 8.270 nan 0.000 0.389 340 I N 2.103 122.626 120.570 -0.078 0.000 2.577 340 I HA 0.410 4.580 4.170 -0.000 0.000 0.305 340 I C -0.971 174.983 176.117 -0.271 0.000 0.986 340 I CA -0.224 60.832 61.300 -0.405 0.000 1.189 340 I CB 1.776 39.053 38.000 -1.205 0.000 1.355 340 I HN 0.583 nan 8.210 nan 0.000 0.476 341 S N 6.292 121.863 115.700 -0.214 0.000 2.603 341 S HA 0.677 5.147 4.470 -0.000 0.000 0.274 341 S C -1.247 173.334 174.600 -0.032 0.000 1.168 341 S CA -0.510 57.619 58.200 -0.118 0.000 0.963 341 S CB 1.165 64.315 63.200 -0.085 0.000 1.078 341 S HN 0.635 nan 8.310 nan 0.000 0.477 342 V N 2.371 122.268 119.914 -0.028 0.000 3.078 342 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 342 V C -0.893 175.269 176.094 0.113 0.000 1.138 342 V CA -0.919 61.403 62.300 0.037 0.000 1.007 342 V CB 1.779 33.464 31.823 -0.230 0.000 1.045 342 V HN 1.041 nan 8.190 nan 0.000 0.432 343 N N -0.048 118.798 118.700 0.243 0.000 3.308 343 N HA 0.367 5.107 4.740 -0.000 0.000 0.276 343 N C -0.939 174.738 175.510 0.278 0.000 1.533 343 N CA -0.547 52.649 53.050 0.243 0.000 0.878 343 N CB 0.714 39.268 38.487 0.112 0.000 1.566 343 N HN 0.825 nan 8.380 nan 0.000 0.546 344 K N -0.845 119.665 120.400 0.183 0.000 3.653 344 K HA -0.268 4.052 4.320 -0.000 0.000 0.275 344 K C -1.243 175.419 176.600 0.104 0.000 0.962 344 K CA 0.403 56.760 56.287 0.117 0.000 0.773 344 K CB -1.698 30.829 32.500 0.045 0.000 1.463 344 K HN 0.537 nan 8.250 nan 0.000 0.450 345 Y N 2.051 122.353 120.300 0.003 0.000 2.336 345 Y HA 0.287 4.837 4.550 -0.000 0.000 0.331 345 Y C 0.370 176.185 175.900 -0.142 0.000 1.211 345 Y CA -0.134 57.845 58.100 -0.202 0.000 1.346 345 Y CB 0.774 39.130 38.460 -0.173 0.000 1.271 345 Y HN 0.352 nan 8.280 nan 0.000 0.538 346 R N 3.559 123.198 120.500 -1.436 0.000 2.634 346 R HA 0.784 5.124 4.340 -0.000 0.000 0.263 346 R C -1.182 174.486 176.300 -1.052 0.000 1.060 346 R CA -0.452 54.980 56.100 -1.113 0.000 0.898 346 R CB 1.285 31.297 30.300 -0.479 0.000 1.253 346 R HN 1.164 nan 8.270 nan 0.000 0.461 347 G N 0.044 108.440 108.800 -0.674 0.000 2.352 347 G HA2 0.171 4.131 3.960 -0.000 0.000 0.283 347 G HA3 0.171 4.131 3.960 -0.000 0.000 0.283 347 G C -0.049 174.760 174.900 -0.152 0.000 1.308 347 G CA -0.179 44.715 45.100 -0.344 0.000 0.892 347 G HN 0.789 nan 8.290 nan 0.000 0.504 348 T N -1.723 112.737 114.554 -0.157 0.000 2.990 348 T HA 0.649 4.999 4.350 -0.000 0.000 0.250 348 T C 1.234 175.821 174.700 -0.188 0.000 1.041 348 T CA 1.546 63.559 62.100 -0.145 0.000 1.010 348 T CB 0.377 69.122 68.868 -0.205 0.000 1.003 348 T HN 1.784 nan 8.240 nan 0.000 0.499 349 A N 1.222 123.890 122.820 -0.253 0.000 2.272 349 A HA 0.743 5.063 4.320 -0.000 0.000 0.275 349 A C 0.887 178.587 177.584 0.193 0.000 1.096 349 A CA -0.214 51.662 52.037 -0.269 0.000 0.822 349 A CB -0.207 18.413 19.000 -0.634 0.000 1.088 349 A HN 0.493 nan 8.150 nan 0.000 0.495 350 G N -0.728 108.335 108.800 0.437 0.000 2.572 350 G HA2 0.317 4.277 3.960 -0.000 0.000 0.261 350 G HA3 0.317 4.277 3.960 -0.000 0.000 0.261 350 G C 0.213 175.260 174.900 0.244 0.000 1.197 350 G CA -0.444 44.845 45.100 0.315 0.000 0.870 350 G HN 0.877 nan 8.290 nan 0.000 0.548 351 N N 1.029 119.560 118.700 -0.281 0.000 2.971 351 N HA 0.252 4.992 4.740 -0.000 0.000 0.294 351 N C 1.604 177.037 175.510 -0.128 0.000 1.210 351 N CA 0.071 52.764 53.050 -0.596 0.000 1.157 351 N CB 0.058 37.872 38.487 -1.122 0.000 1.450 351 N HN 0.464 nan 8.380 nan 0.000 0.527 352 A N 2.962 125.763 122.820 -0.032 0.000 1.933 352 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 352 A C 2.040 179.581 177.584 -0.071 0.000 1.175 352 A CA 0.812 52.693 52.037 -0.260 0.000 0.628 352 A CB -0.292 18.142 19.000 -0.943 0.000 0.814 352 A HN 0.630 nan 8.150 nan 0.000 0.444 353 L N -1.571 119.684 121.223 0.052 0.000 2.046 353 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 353 L C 2.743 179.642 176.870 0.048 0.000 1.077 353 L CA 1.707 56.619 54.840 0.121 0.000 0.747 353 L CB -0.540 41.468 42.059 -0.085 0.000 0.896 353 L HN 0.438 nan 8.230 nan 0.000 0.432 354 M N -1.283 118.346 119.600 0.047 0.000 2.466 354 M HA -0.029 4.451 4.480 -0.000 0.000 0.265 354 M C 0.961 177.248 176.300 -0.021 0.000 1.122 354 M CA 0.979 56.292 55.300 0.022 0.000 1.157 354 M CB 0.070 32.723 32.600 0.087 0.000 1.352 354 M HN 0.062 nan 8.290 nan 0.000 0.464 355 D N -0.015 120.358 120.400 -0.046 0.000 2.417 355 D HA 0.282 4.922 4.640 -0.000 0.000 0.207 355 D C 0.841 177.093 176.300 -0.081 0.000 1.075 355 D CA 0.689 54.654 54.000 -0.059 0.000 0.851 355 D CB 0.578 41.342 40.800 -0.059 0.000 0.976 355 D HN 0.357 nan 8.370 nan 0.000 0.505 356 G N 0.949 109.686 108.800 -0.105 0.000 2.795 356 G HA2 0.011 3.971 3.960 -0.000 0.000 0.664 356 G HA3 0.011 3.971 3.960 -0.000 0.000 0.664 356 G C 0.036 174.865 174.900 -0.119 0.000 1.381 356 G CA -0.559 44.460 45.100 -0.134 0.000 0.853 356 G HN 0.444 nan 8.290 nan 0.000 0.545 357 A N 0.200 122.944 122.820 -0.127 0.000 2.515 357 A HA 0.566 4.886 4.320 -0.000 0.000 0.263 357 A C 1.789 179.334 177.584 -0.065 0.000 1.096 357 A CA 1.241 53.217 52.037 -0.102 0.000 0.769 357 A CB -0.065 18.867 19.000 -0.114 0.000 1.040 357 A HN 2.315 nan 8.150 nan 0.000 0.505 358 S N 2.110 117.788 115.700 -0.037 0.000 2.500 358 S HA -0.203 4.267 4.470 -0.000 0.000 0.239 358 S C 1.254 175.846 174.600 -0.014 0.000 0.989 358 S CA 1.492 59.682 58.200 -0.017 0.000 0.951 358 S CB -0.255 62.951 63.200 0.010 0.000 0.759 358 S HN 0.803 nan 8.310 nan 0.000 0.523 359 Q N 0.625 120.414 119.800 -0.018 0.000 2.331 359 Q HA 0.355 4.695 4.340 -0.000 0.000 0.203 359 Q C 0.443 176.428 176.000 -0.025 0.000 0.944 359 Q CA 0.351 56.145 55.803 -0.015 0.000 0.892 359 Q CB -0.180 28.551 28.738 -0.011 0.000 0.983 359 Q HN 0.556 nan 8.270 nan 0.000 0.482 360 L N 0.381 121.580 121.223 -0.040 0.000 2.439 360 L HA 0.338 4.678 4.340 -0.000 0.000 0.259 360 L C 0.053 176.901 176.870 -0.038 0.000 1.129 360 L CA -0.523 54.290 54.840 -0.045 0.000 0.803 360 L CB 0.586 42.605 42.059 -0.066 0.000 1.161 360 L HN 0.149 nan 8.230 nan 0.000 0.462 361 M N 0.070 119.648 119.600 -0.036 0.000 2.662 361 M HA 0.461 4.940 4.480 -0.000 0.000 0.310 361 M C 0.584 176.865 176.300 -0.031 0.000 1.204 361 M CA -0.357 54.925 55.300 -0.030 0.000 0.891 361 M CB 1.249 33.835 32.600 -0.023 0.000 1.732 361 M HN 0.782 nan 8.290 nan 0.000 0.467 362 G N 2.000 110.784 108.800 -0.026 0.000 2.602 362 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.306 362 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.306 362 G C 0.675 175.557 174.900 -0.031 0.000 1.301 362 G CA 0.732 45.817 45.100 -0.025 0.000 0.974 362 G HN 0.916 nan 8.290 nan 0.000 0.547 363 E N 1.167 121.349 120.200 -0.030 0.000 2.401 363 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 363 E C 1.799 178.371 176.600 -0.048 0.000 1.023 363 E CA 1.435 57.814 56.400 -0.034 0.000 0.859 363 E CB -0.446 29.238 29.700 -0.027 0.000 0.780 363 E HN 0.547 nan 8.360 nan 0.000 0.523 364 N N 1.330 120.000 118.700 -0.051 0.000 2.188 364 N HA -0.136 4.603 4.740 -0.000 0.000 0.184 364 N C 1.937 177.399 175.510 -0.080 0.000 1.018 364 N CA 1.061 54.071 53.050 -0.067 0.000 0.858 364 N CB -0.228 38.222 38.487 -0.061 0.000 0.989 364 N HN 0.329 nan 8.380 nan 0.000 0.426 365 R N 0.705 121.163 120.500 -0.071 0.000 2.073 365 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 365 R C 1.845 178.091 176.300 -0.091 0.000 1.120 365 R CA 1.404 57.455 56.100 -0.081 0.000 0.967 365 R CB -0.244 30.018 30.300 -0.064 0.000 0.862 365 R HN 0.050 nan 8.270 nan 0.000 0.436 366 T N 2.566 117.077 114.554 -0.072 0.000 2.653 366 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 366 T C 1.642 176.290 174.700 -0.087 0.000 1.035 366 T CA 2.163 64.221 62.100 -0.070 0.000 1.154 366 T CB -0.277 68.561 68.868 -0.049 0.000 0.862 366 T HN 0.471 nan 8.240 nan 0.000 0.441 367 M N 1.907 121.456 119.600 -0.086 0.000 2.748 367 M HA 0.080 4.560 4.480 -0.000 0.000 0.241 367 M C 1.330 177.554 176.300 -0.126 0.000 1.080 367 M CA 1.057 56.302 55.300 -0.092 0.000 1.068 367 M CB -0.851 31.696 32.600 -0.088 0.000 1.536 367 M HN 0.209 nan 8.290 nan 0.000 0.540 368 T N -2.383 112.072 114.554 -0.165 0.000 3.132 368 T HA 0.449 4.799 4.350 -0.000 0.000 0.274 368 T C 0.294 174.756 174.700 -0.396 0.000 1.011 368 T CA -0.499 61.454 62.100 -0.245 0.000 0.899 368 T CB -0.143 68.592 68.868 -0.221 0.000 1.089 368 T HN 0.350 nan 8.240 nan 0.000 0.543 369 I N 2.340 122.736 120.570 -0.290 0.000 2.529 369 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 369 I C 1.483 177.398 176.117 -0.336 0.000 1.082 369 I CA -0.639 60.501 61.300 -0.268 0.000 1.406 369 I CB 0.849 38.769 38.000 -0.134 0.000 1.405 369 I HN 0.268 nan 8.210 nan 0.000 0.548 370 H N 3.031 122.083 119.070 -0.031 0.000 2.516 370 H HA 0.072 4.628 4.556 -0.000 0.000 0.284 370 H C 0.632 175.881 175.328 -0.132 0.000 0.999 370 H CA 0.051 56.075 56.048 -0.039 0.000 1.303 370 H CB -0.009 29.758 29.762 0.008 0.000 1.452 370 H HN 0.514 nan 8.280 nan 0.000 0.530 371 N N 0.816 119.492 118.700 -0.041 0.000 2.292 371 N HA -0.055 4.685 4.740 -0.000 0.000 0.258 371 N C 1.305 176.741 175.510 -0.123 0.000 1.261 371 N CA 1.531 54.518 53.050 -0.104 0.000 0.845 371 N CB 0.241 38.687 38.487 -0.068 0.000 1.064 371 N HN 0.599 nan 8.380 nan 0.000 0.471 372 G N 2.115 110.815 108.800 -0.165 0.000 2.205 372 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.261 372 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.261 372 G C 0.252 174.946 174.900 -0.343 0.000 0.980 372 G CA 0.591 45.568 45.100 -0.205 0.000 0.632 372 G HN 0.525 nan 8.290 nan 0.000 0.533 373 M N -0.278 119.170 119.600 -0.253 0.000 2.197 373 M HA 0.704 5.184 4.480 -0.000 0.000 0.305 373 M C 0.503 176.694 176.300 -0.183 0.000 1.162 373 M CA -0.743 54.415 55.300 -0.236 0.000 1.099 373 M CB -0.092 32.532 32.600 0.040 0.000 1.430 373 M HN -0.008 nan 8.290 nan 0.000 0.481 374 F N -0.516 119.639 119.950 0.342 0.000 2.497 374 F HA 0.482 5.009 4.527 -0.000 0.000 0.331 374 F C -0.065 175.987 175.800 0.420 0.000 1.060 374 F CA -0.866 57.391 58.000 0.428 0.000 0.989 374 F CB 0.562 39.737 39.000 0.292 0.000 1.245 374 F HN 0.270 nan 8.300 nan 0.000 0.486 375 F N 0.936 121.143 119.950 0.429 0.000 2.399 375 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 375 F C 0.072 176.059 175.800 0.313 0.000 1.106 375 F CA 0.281 58.278 58.000 -0.005 0.000 1.196 375 F CB 0.587 39.486 39.000 -0.168 0.000 1.163 375 F HN 0.299 nan 8.300 nan 0.000 0.547 376 S N 2.129 117.798 115.700 -0.052 0.000 2.541 376 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 376 S C -0.569 174.068 174.600 0.061 0.000 1.112 376 S CA -0.827 57.490 58.200 0.195 0.000 0.925 376 S CB 1.879 65.212 63.200 0.223 0.000 1.067 376 S HN 0.752 nan 8.310 nan 0.000 0.479 377 T N -0.787 113.898 114.554 0.218 0.000 2.910 377 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 377 T C 0.526 175.309 174.700 0.138 0.000 1.050 377 T CA -0.820 61.364 62.100 0.140 0.000 1.011 377 T CB 0.420 69.419 68.868 0.218 0.000 1.195 377 T HN 0.657 nan 8.240 nan 0.000 0.540 378 Y N 0.304 120.671 120.300 0.112 0.000 2.632 378 Y HA 0.186 4.736 4.550 -0.000 0.000 0.301 378 Y C 1.004 176.940 175.900 0.061 0.000 1.172 378 Y CA 0.608 58.745 58.100 0.062 0.000 1.328 378 Y CB -0.553 37.944 38.460 0.063 0.000 1.016 378 Y HN 0.669 nan 8.280 nan 0.000 0.529 379 D N -0.253 120.122 120.400 -0.041 0.000 2.503 379 D HA 0.165 4.805 4.640 -0.000 0.000 0.218 379 D C -0.130 176.160 176.300 -0.017 0.000 1.183 379 D CA -0.241 53.751 54.000 -0.014 0.000 0.827 379 D CB 0.066 40.794 40.800 -0.121 0.000 1.034 379 D HN 0.240 nan 8.370 nan 0.000 0.510 380 R N 1.287 121.792 120.500 0.008 0.000 2.713 380 R HA 0.191 4.531 4.340 -0.000 0.000 0.282 380 R C -1.739 174.551 176.300 -0.016 0.000 1.472 380 R CA -0.382 55.670 56.100 -0.081 0.000 1.060 380 R CB 0.359 30.528 30.300 -0.218 0.000 1.237 380 R HN -0.187 nan 8.270 nan 0.000 0.484 381 D N 2.119 122.503 120.400 -0.028 0.000 2.325 381 D HA 0.168 4.808 4.640 -0.000 0.000 0.251 381 D C -0.556 175.757 176.300 0.021 0.000 1.196 381 D CA 0.236 54.245 54.000 0.017 0.000 0.866 381 D CB 0.869 41.669 40.800 -0.001 0.000 1.101 381 D HN 0.508 nan 8.370 nan 0.000 0.476 382 N N 2.911 121.676 118.700 0.107 0.000 2.307 382 N HA 0.040 4.780 4.740 -0.000 0.000 0.248 382 N C -0.557 175.117 175.510 0.274 0.000 1.322 382 N CA -0.333 52.809 53.050 0.154 0.000 0.861 382 N CB 0.604 39.208 38.487 0.195 0.000 1.303 382 N HN 0.535 nan 8.380 nan 0.000 0.498 383 D N -1.216 119.327 120.400 0.238 0.000 2.398 383 D HA 0.205 4.845 4.640 -0.000 0.000 0.264 383 D C 1.493 177.952 176.300 0.266 0.000 1.263 383 D CA -0.340 53.826 54.000 0.277 0.000 1.037 383 D CB 0.223 41.179 40.800 0.260 0.000 1.101 383 D HN -0.055 nan 8.370 nan 0.000 0.551 384 G N -1.962 106.985 108.800 0.244 0.000 3.042 384 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.212 384 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.212 384 G C -0.316 174.732 174.900 0.247 0.000 1.166 384 G CA -0.563 44.660 45.100 0.204 0.000 0.767 384 G HN 0.430 nan 8.290 nan 0.000 0.546 385 W N 2.776 124.112 121.300 0.060 0.000 1.395 385 W HA 0.423 5.083 4.660 -0.000 0.000 0.451 385 W C 0.074 176.611 176.519 0.030 0.000 0.619 385 W CA -1.958 55.409 57.345 0.036 0.000 2.212 385 W CB -0.951 28.522 29.460 0.022 0.000 1.537 385 W HN -0.123 nan 8.180 nan 0.000 0.275 386 L N 3.793 125.166 121.223 0.251 0.000 2.745 386 L HA -0.014 4.326 4.340 -0.000 0.000 0.273 386 L C 0.954 177.855 176.870 0.053 0.000 1.156 386 L CA 0.944 55.855 54.840 0.118 0.000 0.982 386 L CB -0.528 41.594 42.059 0.105 0.000 1.295 386 L HN 0.001 nan 8.230 nan 0.000 0.483 387 T N 0.523 115.037 114.554 -0.065 0.000 3.109 387 T HA 0.189 4.539 4.350 -0.000 0.000 0.311 387 T C 0.697 175.311 174.700 -0.144 0.000 1.011 387 T CA -0.379 61.633 62.100 -0.148 0.000 1.026 387 T CB 1.294 69.928 68.868 -0.390 0.000 1.047 387 T HN 0.580 nan 8.240 nan 0.000 0.448 388 S N 2.727 118.370 115.700 -0.095 0.000 2.723 388 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 388 S C 0.329 174.865 174.600 -0.106 0.000 0.967 388 S CA -0.033 58.118 58.200 -0.082 0.000 0.958 388 S CB -0.521 62.648 63.200 -0.052 0.000 0.778 388 S HN 0.766 nan 8.310 nan 0.000 0.537 389 D N 2.900 123.204 120.400 -0.160 0.000 2.347 389 D HA 0.267 4.907 4.640 -0.000 0.000 0.235 389 D C -1.973 174.207 176.300 -0.199 0.000 1.149 389 D CA -2.118 51.775 54.000 -0.178 0.000 0.850 389 D CB 1.112 41.774 40.800 -0.230 0.000 1.061 389 D HN 0.056 nan 8.370 nan 0.000 0.487 390 P HA 0.106 nan 4.420 nan 0.000 0.246 390 P C -0.355 176.871 177.300 -0.124 0.000 1.686 390 P CA 0.045 63.072 63.100 -0.121 0.000 0.867 390 P CB -0.107 31.544 31.700 -0.080 0.000 1.733 391 R N 0.598 120.992 120.500 -0.178 0.000 2.433 391 R HA 0.209 4.549 4.340 -0.000 0.000 0.274 391 R C -0.958 175.198 176.300 -0.240 0.000 1.189 391 R CA -0.217 55.790 56.100 -0.156 0.000 1.307 391 R CB 0.348 30.591 30.300 -0.096 0.000 1.385 391 R HN -0.078 nan 8.270 nan 0.000 0.752 392 K N 1.327 121.479 120.400 -0.412 0.000 2.690 392 K HA 0.283 4.603 4.320 -0.000 0.000 0.264 392 K C -1.428 174.726 176.600 -0.743 0.000 1.040 392 K CA -0.549 55.241 56.287 -0.828 0.000 0.946 392 K CB 2.237 33.815 32.500 -1.536 0.000 1.268 392 K HN 0.127 nan 8.250 nan 0.000 0.473 393 Q N 0.650 120.420 119.800 -0.050 0.000 2.462 393 Q HA 0.302 4.642 4.340 -0.000 0.000 0.285 393 Q C -0.047 176.152 176.000 0.332 0.000 1.035 393 Q CA -0.887 55.042 55.803 0.210 0.000 0.799 393 Q CB 1.851 30.602 28.738 0.022 0.000 1.452 393 Q HN 0.600 nan 8.270 nan 0.000 0.404 394 c N -0.207 118.478 118.600 0.143 0.000 2.464 394 c HA 0.069 4.639 4.570 -0.000 0.000 0.278 394 c C 1.223 175.066 174.090 -0.412 0.000 1.375 394 c CA 0.442 56.672 56.329 -0.165 0.000 1.761 394 c CB 0.076 42.367 42.510 -0.365 0.000 1.944 394 c HN 0.656 nan 8.230 nan 0.000 0.509 395 S N 0.936 116.421 115.700 -0.358 0.000 2.532 395 S HA 0.377 4.847 4.470 -0.000 0.000 0.318 395 S C -0.245 174.334 174.600 -0.035 0.000 1.083 395 S CA -0.420 57.645 58.200 -0.226 0.000 1.131 395 S CB -0.151 62.961 63.200 -0.146 0.000 0.973 395 S HN 0.417 nan 8.310 nan 0.000 0.468 396 K N 2.016 122.368 120.400 -0.080 0.000 2.209 396 K HA 0.280 4.600 4.320 -0.000 0.000 0.238 396 K C 0.171 176.673 176.600 -0.164 0.000 1.028 396 K CA -0.851 55.304 56.287 -0.220 0.000 0.935 396 K CB 0.497 32.569 32.500 -0.713 0.000 1.162 396 K HN 0.644 nan 8.250 nan 0.000 0.485 397 E N 1.199 121.241 120.200 -0.263 0.000 2.608 397 E HA -0.214 4.136 4.350 -0.000 0.000 0.259 397 E C -0.483 175.946 176.600 -0.285 0.000 0.951 397 E CA 0.627 56.714 56.400 -0.522 0.000 0.945 397 E CB 0.150 29.702 29.700 -0.248 0.000 0.916 397 E HN 0.539 nan 8.360 nan 0.000 0.477 398 D N 1.409 121.458 120.400 -0.586 0.000 3.028 398 D HA -0.134 4.506 4.640 -0.000 0.000 0.207 398 D C -0.090 176.277 176.300 0.111 0.000 1.100 398 D CA 1.329 55.278 54.000 -0.085 0.000 0.995 398 D CB -1.174 39.602 40.800 -0.041 0.000 1.108 398 D HN 0.557 nan 8.370 nan 0.000 0.421 399 G N -0.543 108.347 108.800 0.150 0.000 2.507 399 G HA2 0.554 4.514 3.960 -0.000 0.000 0.271 399 G HA3 0.554 4.514 3.960 -0.000 0.000 0.271 399 G C 0.731 175.820 174.900 0.316 0.000 1.189 399 G CA 0.012 45.244 45.100 0.220 0.000 0.859 399 G HN 0.322 nan 8.290 nan 0.000 0.542 400 G N -0.927 108.042 108.800 0.280 0.000 2.572 400 G HA2 0.519 4.479 3.960 -0.000 0.000 0.261 400 G HA3 0.519 4.479 3.960 -0.000 0.000 0.261 400 G C 0.398 175.403 174.900 0.175 0.000 1.197 400 G CA 0.122 45.404 45.100 0.303 0.000 0.870 400 G HN 0.837 nan 8.290 nan 0.000 0.548 401 G N -0.725 107.972 108.800 -0.172 0.000 2.338 401 G HA2 0.515 4.475 3.960 -0.000 0.000 0.298 401 G HA3 0.515 4.475 3.960 -0.000 0.000 0.298 401 G C -0.877 173.441 174.900 -0.970 0.000 1.140 401 G CA -0.528 44.074 45.100 -0.829 0.000 0.860 401 G HN 0.599 nan 8.290 nan 0.000 0.470 402 W N 2.771 123.133 121.300 -1.563 0.000 2.937 402 W HA 0.296 4.956 4.660 -0.000 0.000 0.360 402 W C -1.309 174.453 176.519 -1.262 0.000 1.215 402 W CA -1.266 55.161 57.345 -1.530 0.000 1.183 402 W CB 1.094 29.840 29.460 -1.190 0.000 1.458 402 W HN 0.440 nan 8.180 nan 0.000 0.574 403 W N 4.447 124.808 121.300 -1.565 0.000 1.664 403 W HA 0.170 4.830 4.660 -0.000 0.000 0.428 403 W C -0.729 175.631 176.519 -0.265 0.000 0.726 403 W CA -0.244 56.657 57.345 -0.739 0.000 1.774 403 W CB -0.985 28.060 29.460 -0.692 0.000 1.801 403 W HN 0.086 nan 8.180 nan 0.000 0.243 404 Y N 1.503 121.902 120.300 0.166 0.000 2.357 404 Y HA -0.047 4.503 4.550 -0.000 0.000 0.340 404 Y C 1.290 177.312 175.900 0.202 0.000 1.260 404 Y CA 0.859 59.135 58.100 0.293 0.000 1.425 404 Y CB 0.561 39.151 38.460 0.217 0.000 1.326 404 Y HN 0.190 nan 8.280 nan 0.000 0.580 405 N N 0.283 119.182 118.700 0.333 0.000 2.683 405 N HA 0.265 5.005 4.740 -0.000 0.000 0.135 405 N C -0.632 174.947 175.510 0.115 0.000 1.546 405 N CA 0.079 53.219 53.050 0.150 0.000 1.140 405 N CB 0.841 39.330 38.487 0.004 0.000 1.077 405 N HN 0.400 nan 8.380 nan 0.000 0.390 406 R N 0.465 120.970 120.500 0.009 0.000 2.627 406 R HA 0.388 4.728 4.340 -0.000 0.000 0.251 406 R C -0.598 175.608 176.300 -0.157 0.000 1.524 406 R CA -0.173 55.862 56.100 -0.108 0.000 1.606 406 R CB -0.569 29.642 30.300 -0.149 0.000 1.396 406 R HN 0.485 nan 8.270 nan 0.000 0.724 407 c N -0.408 118.136 118.600 -0.093 0.000 2.553 407 c HA 0.311 4.881 4.570 -0.000 0.000 0.447 407 c C 0.477 174.772 174.090 0.341 0.000 1.351 407 c CA 0.256 56.656 56.329 0.119 0.000 2.354 407 c CB 0.432 43.040 42.510 0.165 0.000 2.905 407 c HN 0.722 nan 8.230 nan 0.000 0.554 408 H N -2.172 116.971 119.070 0.122 0.000 3.024 408 H HA 0.492 5.048 4.556 -0.000 0.000 0.324 408 H C -0.416 174.951 175.328 0.065 0.000 1.347 408 H CA 0.203 56.370 56.048 0.198 0.000 1.182 408 H CB 1.079 31.092 29.762 0.418 0.000 1.889 408 H HN -0.066 nan 8.280 nan 0.000 0.528 409 A N 0.832 123.771 122.820 0.198 0.000 2.287 409 A HA 0.717 5.037 4.320 -0.000 0.000 0.214 409 A C 0.560 178.134 177.584 -0.017 0.000 1.228 409 A CA 0.619 52.643 52.037 -0.021 0.000 0.939 409 A CB 0.294 19.227 19.000 -0.111 0.000 0.992 409 A HN 1.162 nan 8.150 nan 0.000 0.502 410 A N -0.202 122.716 122.820 0.163 0.000 2.574 410 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 410 A C -1.479 175.813 177.584 -0.488 0.000 1.062 410 A CA -0.488 51.407 52.037 -0.237 0.000 0.686 410 A CB 1.009 19.547 19.000 -0.769 0.000 1.285 410 A HN 0.153 nan 8.150 nan 0.000 0.403 411 N N 1.747 120.089 118.700 -0.597 0.000 2.732 411 N HA 0.367 5.107 4.740 -0.000 0.000 0.247 411 N C -2.746 172.331 175.510 -0.722 0.000 1.305 411 N CA -1.416 50.998 53.050 -1.061 0.000 0.762 411 N CB 1.785 39.805 38.487 -0.779 0.000 1.361 411 N HN 0.115 nan 8.380 nan 0.000 0.545 412 P HA 0.066 nan 4.420 nan 0.000 0.228 412 P C 0.076 177.197 177.300 -0.299 0.000 1.151 412 P CA 0.829 63.695 63.100 -0.391 0.000 0.770 412 P CB 0.295 31.834 31.700 -0.269 0.000 0.786 413 N N -0.973 117.538 118.700 -0.315 0.000 2.238 413 N HA 0.116 4.856 4.740 -0.000 0.000 0.222 413 N C 1.039 176.531 175.510 -0.031 0.000 1.133 413 N CA 0.122 53.124 53.050 -0.080 0.000 0.854 413 N CB 0.116 38.710 38.487 0.178 0.000 1.041 413 N HN 0.068 nan 8.380 nan 0.000 0.510 414 G N 0.191 108.914 108.800 -0.129 0.000 2.570 414 G HA2 0.142 4.102 3.960 -0.000 0.000 0.276 414 G HA3 0.142 4.102 3.960 -0.000 0.000 0.276 414 G C 0.318 175.216 174.900 -0.003 0.000 1.346 414 G CA -0.448 44.628 45.100 -0.039 0.000 1.034 414 G HN 0.064 nan 8.290 nan 0.000 0.512 415 R N -0.919 119.579 120.500 -0.003 0.000 2.438 415 R HA 0.065 4.405 4.340 -0.000 0.000 0.287 415 R C -1.063 175.146 176.300 -0.152 0.000 1.077 415 R CA -0.373 55.673 56.100 -0.090 0.000 1.034 415 R CB 0.896 31.048 30.300 -0.247 0.000 0.993 415 R HN 0.523 nan 8.270 nan 0.000 0.459 416 Y N 3.292 123.475 120.300 -0.195 0.000 2.616 416 Y HA 0.039 4.589 4.550 -0.000 0.000 0.350 416 Y C -0.590 175.217 175.900 -0.155 0.000 1.119 416 Y CA -0.019 58.022 58.100 -0.098 0.000 1.467 416 Y CB -0.156 38.313 38.460 0.016 0.000 1.287 416 Y HN 0.378 nan 8.280 nan 0.000 0.504 417 Y N 4.589 124.748 120.300 -0.235 0.000 2.436 417 Y HA -0.006 4.544 4.550 -0.000 0.000 0.343 417 Y C 0.250 176.004 175.900 -0.242 0.000 1.008 417 Y CA -0.558 57.393 58.100 -0.249 0.000 1.241 417 Y CB 0.255 38.372 38.460 -0.571 0.000 1.153 417 Y HN 0.577 nan 8.280 nan 0.000 0.521 418 W N 4.699 125.928 121.300 -0.118 0.000 2.251 418 W HA 0.310 4.970 4.660 -0.000 0.000 0.327 418 W C 0.748 176.799 176.519 -0.779 0.000 1.361 418 W CA 1.335 58.496 57.345 -0.307 0.000 1.234 418 W CB 0.738 30.143 29.460 -0.092 0.000 1.212 418 W HN 0.850 nan 8.180 nan 0.000 0.557 419 G N 2.943 110.314 108.800 -2.382 0.000 2.234 419 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.235 419 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.235 419 G C 0.911 174.718 174.900 -1.822 0.000 0.997 419 G CA 0.657 44.615 45.100 -1.903 0.000 0.623 419 G HN 1.779 nan 8.290 nan 0.000 0.514 420 G N -0.364 107.507 108.800 -1.549 0.000 4.677 420 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 420 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 420 G C 0.342 174.792 174.900 -0.749 0.000 1.506 420 G CA 1.095 45.464 45.100 -1.218 0.000 1.016 420 G HN 1.557 nan 8.290 nan 0.000 0.653 421 Q N 1.585 121.129 119.800 -0.426 0.000 2.313 421 Q HA 0.598 4.938 4.340 -0.000 0.000 0.266 421 Q C -0.390 175.648 176.000 0.063 0.000 0.989 421 Q CA 0.067 55.848 55.803 -0.038 0.000 0.890 421 Q CB 0.475 29.227 28.738 0.022 0.000 1.200 421 Q HN 0.934 nan 8.270 nan 0.000 0.396 422 Y N -0.826 119.405 120.300 -0.116 0.000 2.625 422 Y HA 0.807 5.357 4.550 -0.000 0.000 0.338 422 Y C -0.875 175.017 175.900 -0.013 0.000 1.123 422 Y CA -1.196 56.806 58.100 -0.163 0.000 1.046 422 Y CB 0.672 38.821 38.460 -0.519 0.000 1.299 422 Y HN 0.548 nan 8.280 nan 0.000 0.464 423 T N -1.928 112.533 114.554 -0.156 0.000 2.907 423 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 423 T C 0.594 175.110 174.700 -0.306 0.000 1.066 423 T CA -0.417 61.461 62.100 -0.369 0.000 1.012 423 T CB 1.212 69.871 68.868 -0.349 0.000 1.184 423 T HN 1.202 nan 8.240 nan 0.000 0.522 424 W N 1.899 122.799 121.300 -0.666 0.000 2.342 424 W HA -0.131 4.529 4.660 -0.000 0.000 0.297 424 W C 0.529 177.033 176.519 -0.025 0.000 1.213 424 W CA 1.878 59.063 57.345 -0.267 0.000 1.251 424 W CB -1.094 28.134 29.460 -0.387 0.000 1.136 424 W HN 0.774 nan 8.180 nan 0.000 0.526 425 D N 0.382 119.914 120.400 -1.446 0.000 2.338 425 D HA -0.079 4.561 4.640 -0.000 0.000 0.239 425 D C 1.666 177.680 176.300 -0.478 0.000 1.095 425 D CA 0.455 53.701 54.000 -1.257 0.000 0.888 425 D CB -0.659 39.304 40.800 -1.395 0.000 0.899 425 D HN 0.294 nan 8.370 nan 0.000 0.525 426 M N -0.200 119.266 119.600 -0.224 0.000 2.379 426 M HA 0.263 4.743 4.480 -0.000 0.000 0.265 426 M C 0.701 177.112 176.300 0.186 0.000 1.095 426 M CA -0.124 55.180 55.300 0.007 0.000 1.075 426 M CB 1.008 33.660 32.600 0.087 0.000 1.443 426 M HN -0.008 nan 8.290 nan 0.000 0.519 427 A N 0.818 123.773 122.820 0.226 0.000 2.310 427 A HA 0.241 4.561 4.320 -0.000 0.000 0.299 427 A C 1.009 178.681 177.584 0.147 0.000 1.147 427 A CA -0.399 51.836 52.037 0.330 0.000 0.818 427 A CB 0.664 19.951 19.000 0.478 0.000 1.096 427 A HN 0.354 nan 8.150 nan 0.000 0.495 428 K N 0.457 120.871 120.400 0.023 0.000 2.113 428 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 428 K C 0.462 176.867 176.600 -0.324 0.000 1.047 428 K CA 2.080 58.220 56.287 -0.244 0.000 0.928 428 K CB -0.142 32.067 32.500 -0.485 0.000 0.716 428 K HN 0.875 nan 8.250 nan 0.000 0.446 429 H N -2.177 117.000 119.070 0.179 0.000 2.784 429 H HA 0.197 4.753 4.556 -0.000 0.000 0.273 429 H C 0.741 176.225 175.328 0.260 0.000 1.112 429 H CA 0.509 56.667 56.048 0.183 0.000 1.162 429 H CB 1.267 31.117 29.762 0.147 0.000 1.586 429 H HN 0.442 nan 8.280 nan 0.000 0.548 430 G N 2.499 111.544 108.800 0.409 0.000 2.176 430 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 430 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 430 G C 0.499 175.753 174.900 0.590 0.000 1.024 430 G CA 0.793 46.219 45.100 0.543 0.000 0.755 430 G HN 0.604 nan 8.290 nan 0.000 0.507 431 T N -2.443 112.410 114.554 0.499 0.000 2.930 431 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 431 T C -0.219 174.511 174.700 0.050 0.000 1.052 431 T CA -0.017 62.282 62.100 0.331 0.000 1.017 431 T CB 2.135 71.146 68.868 0.239 0.000 1.137 431 T HN 0.407 nan 8.240 nan 0.000 0.511 432 D N 1.020 121.171 120.400 -0.416 0.000 2.517 432 D HA 0.104 4.744 4.640 -0.000 0.000 0.220 432 D C 0.132 176.434 176.300 0.005 0.000 1.158 432 D CA -0.615 53.004 54.000 -0.634 0.000 0.992 432 D CB -0.027 40.037 40.800 -1.227 0.000 1.058 432 D HN 0.656 nan 8.370 nan 0.000 0.516 433 D N 0.664 121.186 120.400 0.204 0.000 2.434 433 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 433 D C 0.807 177.222 176.300 0.191 0.000 1.166 433 D CA -0.641 53.477 54.000 0.197 0.000 0.830 433 D CB -0.070 40.879 40.800 0.248 0.000 0.960 433 D HN 0.314 nan 8.370 nan 0.000 0.497 434 G N -0.512 108.391 108.800 0.172 0.000 2.532 434 G HA2 0.385 4.345 3.960 -0.000 0.000 0.291 434 G HA3 0.385 4.345 3.960 -0.000 0.000 0.291 434 G C -0.265 174.631 174.900 -0.007 0.000 1.349 434 G CA -0.781 44.357 45.100 0.063 0.000 1.038 434 G HN 0.081 nan 8.290 nan 0.000 0.518 435 V N 1.143 121.029 119.914 -0.047 0.000 2.242 435 V HA 0.164 4.284 4.120 -0.000 0.000 0.242 435 V C 0.204 176.324 176.094 0.044 0.000 1.240 435 V CA -0.159 62.104 62.300 -0.061 0.000 1.211 435 V CB -0.355 31.410 31.823 -0.097 0.000 1.338 435 V HN 0.321 nan 8.190 nan 0.000 0.499 436 V N 3.315 123.258 119.914 0.050 0.000 2.713 436 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 436 V C -0.163 176.077 176.094 0.243 0.000 1.052 436 V CA -0.654 61.746 62.300 0.167 0.000 0.967 436 V CB 2.407 34.324 31.823 0.157 0.000 1.019 436 V HN 0.905 nan 8.190 nan 0.000 0.459 437 W N 4.914 126.291 121.300 0.127 0.000 1.752 437 W HA 0.294 4.954 4.660 -0.000 0.000 0.308 437 W C 0.484 177.102 176.519 0.165 0.000 0.978 437 W CA -0.676 56.754 57.345 0.141 0.000 1.401 437 W CB 1.207 30.771 29.460 0.174 0.000 1.522 437 W HN 0.641 nan 8.180 nan 0.000 0.359 438 M N 1.095 120.716 119.600 0.035 0.000 2.128 438 M HA -0.361 4.119 4.480 -0.000 0.000 0.253 438 M C 1.598 177.950 176.300 0.088 0.000 1.079 438 M CA 2.199 57.516 55.300 0.029 0.000 1.082 438 M CB -0.392 32.167 32.600 -0.069 0.000 1.335 438 M HN 0.224 nan 8.290 nan 0.000 0.401 439 N N -1.543 117.193 118.700 0.060 0.000 2.585 439 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 439 N C 1.205 176.949 175.510 0.391 0.000 1.102 439 N CA 1.076 54.233 53.050 0.179 0.000 0.920 439 N CB 0.006 38.583 38.487 0.150 0.000 0.963 439 N HN 0.530 nan 8.380 nan 0.000 0.447 440 W N 0.963 122.419 121.300 0.259 0.000 2.952 440 W HA 0.233 4.893 4.660 -0.000 0.000 0.251 440 W C 0.938 177.482 176.519 0.041 0.000 1.144 440 W CA 0.542 57.988 57.345 0.167 0.000 1.551 440 W CB 0.432 30.009 29.460 0.195 0.000 0.978 440 W HN -0.299 nan 8.180 nan 0.000 0.648 441 K N 0.263 120.667 120.400 0.006 0.000 2.501 441 K HA 0.445 4.765 4.320 -0.000 0.000 0.204 441 K C 0.403 176.936 176.600 -0.111 0.000 1.067 441 K CA 0.493 56.595 56.287 -0.308 0.000 1.060 441 K CB 1.357 33.429 32.500 -0.715 0.000 0.873 441 K HN 0.102 nan 8.250 nan 0.000 0.540 442 G N 1.180 109.987 108.800 0.011 0.000 2.698 442 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.225 442 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.225 442 G C 0.435 175.373 174.900 0.064 0.000 1.345 442 G CA -0.175 44.948 45.100 0.038 0.000 0.871 442 G HN 0.040 nan 8.290 nan 0.000 0.540 443 S N -0.894 114.834 115.700 0.047 0.000 2.356 443 S HA 0.053 4.523 4.470 -0.000 0.000 0.219 443 S C 0.927 175.378 174.600 -0.249 0.000 1.036 443 S CA 1.876 60.011 58.200 -0.108 0.000 0.965 443 S CB -0.097 62.979 63.200 -0.206 0.000 0.864 443 S HN 0.495 nan 8.310 nan 0.000 0.471 444 W N 1.777 123.028 121.300 -0.081 0.000 1.809 444 W HA 0.478 5.138 4.660 -0.000 0.000 0.399 444 W C -0.557 175.949 176.519 -0.022 0.000 0.636 444 W CA -0.585 56.539 57.345 -0.368 0.000 2.178 444 W CB -0.581 28.544 29.460 -0.558 0.000 1.632 444 W HN 0.184 nan 8.180 nan 0.000 0.470 445 Y N 0.969 121.420 120.300 0.251 0.000 2.315 445 Y HA 0.409 4.958 4.550 -0.000 0.000 0.324 445 Y C -0.427 175.621 175.900 0.246 0.000 1.062 445 Y CA -1.216 57.037 58.100 0.254 0.000 1.159 445 Y CB 1.318 39.839 38.460 0.101 0.000 1.145 445 Y HN -0.156 nan 8.280 nan 0.000 0.442 446 S N 6.726 122.369 115.700 -0.095 0.000 2.438 446 S HA 0.479 4.949 4.470 -0.000 0.000 0.293 446 S C -0.069 174.493 174.600 -0.063 0.000 1.141 446 S CA -0.615 57.536 58.200 -0.082 0.000 1.080 446 S CB 0.168 63.251 63.200 -0.195 0.000 0.978 446 S HN 0.720 nan 8.310 nan 0.000 0.479 447 M N 3.869 123.514 119.600 0.074 0.000 2.228 447 M HA 0.241 4.721 4.480 -0.000 0.000 0.303 447 M C 1.433 177.613 176.300 -0.200 0.000 1.099 447 M CA 0.484 55.829 55.300 0.076 0.000 1.171 447 M CB 0.311 32.967 32.600 0.093 0.000 1.412 447 M HN 0.832 nan 8.290 nan 0.000 0.447 448 R N 0.519 120.751 120.500 -0.446 0.000 2.146 448 R HA 0.198 4.538 4.340 -0.000 0.000 0.206 448 R C -0.267 175.833 176.300 -0.334 0.000 1.049 448 R CA 0.849 56.442 56.100 -0.845 0.000 1.029 448 R CB 0.542 29.937 30.300 -1.507 0.000 0.949 448 R HN 0.537 nan 8.270 nan 0.000 0.471 449 K N 0.417 120.681 120.400 -0.227 0.000 2.371 449 K HA 0.374 4.694 4.320 -0.000 0.000 0.251 449 K C -1.578 174.959 176.600 -0.105 0.000 0.934 449 K CA -0.936 55.272 56.287 -0.132 0.000 0.798 449 K CB 2.233 34.643 32.500 -0.150 0.000 1.204 449 K HN -0.089 nan 8.250 nan 0.000 0.427 450 M N 1.330 120.871 119.600 -0.098 0.000 2.333 450 M HA 0.279 4.759 4.480 -0.000 0.000 0.286 450 M C -1.994 174.238 176.300 -0.114 0.000 1.113 450 M CA -0.137 55.098 55.300 -0.109 0.000 0.959 450 M CB 2.047 34.597 32.600 -0.083 0.000 1.776 450 M HN 0.603 nan 8.290 nan 0.000 0.492 451 S N 4.253 119.873 115.700 -0.133 0.000 2.570 451 S HA 0.917 5.387 4.470 -0.000 0.000 0.270 451 S C -1.254 173.276 174.600 -0.116 0.000 1.149 451 S CA -1.032 57.095 58.200 -0.122 0.000 0.837 451 S CB 1.682 64.788 63.200 -0.157 0.000 1.124 451 S HN 0.824 nan 8.310 nan 0.000 0.465 452 M N 1.696 121.255 119.600 -0.068 0.000 2.259 452 M HA 0.543 5.023 4.480 -0.000 0.000 0.304 452 M C -1.074 175.196 176.300 -0.050 0.000 1.019 452 M CA -0.417 54.853 55.300 -0.050 0.000 0.922 452 M CB 2.413 35.061 32.600 0.080 0.000 1.600 452 M HN 0.664 nan 8.290 nan 0.000 0.433 453 K N 3.913 124.267 120.400 -0.077 0.000 2.426 453 K HA 0.835 5.155 4.320 -0.000 0.000 0.251 453 K C -1.121 175.646 176.600 0.278 0.000 0.941 453 K CA -0.799 55.531 56.287 0.070 0.000 0.808 453 K CB 3.024 35.490 32.500 -0.056 0.000 1.265 453 K HN 0.750 nan 8.250 nan 0.000 0.432 454 I N -1.743 119.099 120.570 0.453 0.000 2.785 454 I HA 0.707 4.877 4.170 -0.000 0.000 0.302 454 I C -1.062 175.291 176.117 0.393 0.000 1.069 454 I CA -0.988 60.606 61.300 0.490 0.000 1.045 454 I CB 2.408 40.642 38.000 0.388 0.000 1.236 454 I HN 0.625 nan 8.210 nan 0.000 0.429 455 R N 3.871 124.499 120.500 0.214 0.000 2.634 455 R HA 0.487 4.827 4.340 -0.000 0.000 0.263 455 R C -3.110 173.195 176.300 0.009 0.000 1.060 455 R CA -1.391 54.651 56.100 -0.097 0.000 0.898 455 R CB 2.659 32.517 30.300 -0.735 0.000 1.253 455 R HN 0.396 nan 8.270 nan 0.000 0.461 456 P HA 0.007 nan 4.420 nan 0.000 0.262 456 P C 0.050 177.438 177.300 0.147 0.000 1.199 456 P CA 0.037 63.186 63.100 0.082 0.000 0.763 456 P CB 0.106 31.823 31.700 0.028 0.000 0.790 457 F N 7.061 127.078 119.950 0.112 0.000 2.111 457 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 457 F C 1.222 177.276 175.800 0.423 0.000 1.088 457 F CA 2.207 60.332 58.000 0.208 0.000 1.243 457 F CB -0.312 38.834 39.000 0.243 0.000 0.996 457 F HN 0.404 nan 8.300 nan 0.000 0.483 458 F N -2.294 117.571 119.950 -0.141 0.000 1.128 458 F HA 0.023 4.550 4.527 -0.000 0.000 0.215 458 F C -2.601 173.116 175.800 -0.138 0.000 0.632 458 F CA -1.186 56.673 58.000 -0.234 0.000 2.624 458 F CB -3.443 35.318 39.000 -0.398 0.000 3.413 458 F HN 0.024 nan 8.300 nan 0.000 0.222 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.972 63.100 -0.214 0.000 0.800 459 P CB 0.000 31.721 31.700 0.036 0.000 0.726