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 2z4e_1_B DATA FIRST_RESID 157 DATA SEQUENCE VNSNIPTNLR VLRSILENLR SKIQKLESDV SAQMEYCRTP CTVScNIPVV DATA SEQUENCE SGKEcEEIIR KGGETSEMYL IQPDSSVKPY RVYcDMNTEN GGWTVIQNRQ DATA SEQUENCE DGSVDFGRKW DPYKQGFGNV ATNTDGKNYc GLPGEYWLGN DKISQLTRMG DATA SEQUENCE PTELLIEMED WKGDKVKAHY GGFTVQNEAN KYQISVNKYR GTAGNALMDG DATA SEQUENCE ASQLMGENRT MTIHNGMFFS TYDRDNDGWL TSDPRKQcSK EDGGGWWYNR DATA SEQUENCE cHAANPNGRY YWGGQYTWDM AKHGTDDGVV WMNWKGSWYS MRKMSMKIRP DATA SEQUENCE FFP 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 157 V HA 0.000 nan 4.120 nan 0.000 0.244 157 V C 0.000 176.093 176.094 -0.001 0.000 1.182 157 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 157 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 158 N N -0.646 118.053 118.700 -0.001 0.000 2.209 158 N HA 0.166 4.906 4.740 0.000 0.000 0.249 158 N C 0.633 176.142 175.510 -0.001 0.000 1.146 158 N CA 0.588 53.637 53.050 -0.001 0.000 0.800 158 N CB 1.008 39.495 38.487 -0.001 0.000 1.521 158 N HN 0.244 nan 8.380 nan 0.000 0.498 159 S N 2.148 117.847 115.700 -0.001 0.000 3.334 159 S HA 0.256 4.726 4.470 0.000 0.000 0.188 159 S C 0.470 175.069 174.600 -0.001 0.000 1.404 159 S CA -0.502 57.698 58.200 -0.001 0.000 1.040 159 S CB -0.169 63.030 63.200 -0.001 0.000 1.352 159 S HN 0.275 nan 8.310 nan 0.000 0.501 160 N N 1.961 120.660 118.700 -0.001 0.000 2.349 160 N HA 0.054 4.794 4.740 0.000 0.000 0.180 160 N C 1.286 176.795 175.510 -0.002 0.000 1.024 160 N CA 0.361 53.410 53.050 -0.001 0.000 0.869 160 N CB -0.002 38.484 38.487 -0.001 0.000 1.022 160 N HN 0.517 nan 8.380 nan 0.000 0.433 161 I N -2.877 117.692 120.570 -0.001 0.000 4.154 161 I HA 0.365 4.535 4.170 0.000 0.000 0.334 161 I C -1.723 174.393 176.117 -0.002 0.000 1.371 161 I CA -0.589 60.710 61.300 -0.002 0.000 1.110 161 I CB -0.478 37.521 38.000 -0.002 0.000 1.085 161 I HN -0.073 nan 8.210 nan 0.000 0.398 162 P HA 0.000 nan 4.420 nan 0.000 0.219 162 P C 1.309 178.608 177.300 -0.002 0.000 1.154 162 P CA 1.409 64.508 63.100 -0.001 0.000 0.826 162 P CB 0.035 31.735 31.700 -0.001 0.000 0.795 163 T N -0.520 114.033 114.554 -0.002 0.000 2.897 163 T HA -0.119 4.231 4.350 0.000 0.000 0.271 163 T C 1.806 176.504 174.700 -0.002 0.000 1.084 163 T CA 1.233 63.332 62.100 -0.002 0.000 1.123 163 T CB -0.652 68.215 68.868 -0.002 0.000 0.865 163 T HN 0.178 nan 8.240 nan 0.000 0.496 164 N N 1.008 119.706 118.700 -0.002 0.000 2.387 164 N HA 0.102 4.842 4.740 0.000 0.000 0.176 164 N C 1.375 176.884 175.510 -0.002 0.000 1.022 164 N CA 0.255 53.304 53.050 -0.002 0.000 0.883 164 N CB -0.228 38.258 38.487 -0.002 0.000 1.019 164 N HN 0.331 nan 8.380 nan 0.000 0.435 165 L N 1.402 122.624 121.223 -0.002 0.000 2.821 165 L HA 0.078 4.418 4.340 0.000 0.000 0.254 165 L C 0.948 177.817 176.870 -0.002 0.000 1.151 165 L CA 0.268 55.107 54.840 -0.002 0.000 0.937 165 L CB -0.094 41.964 42.059 -0.001 0.000 1.141 165 L HN 0.029 nan 8.230 nan 0.000 0.425 166 R N -1.959 118.539 120.500 -0.002 0.000 2.427 166 R HA 0.034 4.374 4.340 0.000 0.000 0.262 166 R C 1.773 178.071 176.300 -0.003 0.000 0.943 166 R CA -0.017 56.081 56.100 -0.002 0.000 1.081 166 R CB 0.383 30.681 30.300 -0.003 0.000 1.166 166 R HN 0.262 nan 8.270 nan 0.000 0.534 167 V N 0.957 120.869 119.914 -0.003 0.000 2.546 167 V HA -0.252 3.868 4.120 0.000 0.000 0.254 167 V C 1.552 177.643 176.094 -0.004 0.000 1.076 167 V CA 1.660 63.958 62.300 -0.004 0.000 1.087 167 V CB -0.136 31.685 31.823 -0.004 0.000 0.674 167 V HN 0.271 nan 8.190 nan 0.000 0.470 168 L N 0.351 121.571 121.223 -0.004 0.000 2.089 168 L HA -0.244 4.096 4.340 0.000 0.000 0.213 168 L C 2.590 179.457 176.870 -0.005 0.000 1.079 168 L CA 2.596 57.434 54.840 -0.004 0.000 0.758 168 L CB -1.179 40.878 42.059 -0.003 0.000 0.891 168 L HN 0.396 nan 8.230 nan 0.000 0.433 169 R N -0.111 120.387 120.500 -0.005 0.000 2.112 169 R HA -0.269 4.071 4.340 0.000 0.000 0.242 169 R C 2.510 178.806 176.300 -0.006 0.000 1.137 169 R CA 2.358 58.455 56.100 -0.005 0.000 0.944 169 R CB -0.339 29.958 30.300 -0.005 0.000 0.857 169 R HN 0.606 nan 8.270 nan 0.000 0.435 170 S N 0.401 116.098 115.700 -0.006 0.000 2.383 170 S HA -0.103 4.367 4.470 0.000 0.000 0.227 170 S C 2.140 176.735 174.600 -0.009 0.000 1.026 170 S CA 1.101 59.297 58.200 -0.007 0.000 0.981 170 S CB -0.373 62.823 63.200 -0.007 0.000 0.818 170 S HN 0.270 nan 8.310 nan 0.000 0.472 171 I N 1.869 122.434 120.570 -0.008 0.000 2.142 171 I HA -0.098 4.072 4.170 0.000 0.000 0.240 171 I C 2.480 178.591 176.117 -0.010 0.000 1.078 171 I CA 1.050 62.344 61.300 -0.010 0.000 1.343 171 I CB -1.421 36.574 38.000 -0.009 0.000 1.046 171 I HN 0.301 nan 8.210 nan 0.000 0.405 172 L N 0.779 121.997 121.223 -0.009 0.000 1.994 172 L HA -0.170 4.170 4.340 0.000 0.000 0.208 172 L C 2.571 179.436 176.870 -0.010 0.000 1.071 172 L CA 1.763 56.598 54.840 -0.009 0.000 0.745 172 L CB -1.521 40.534 42.059 -0.007 0.000 0.892 172 L HN 0.346 nan 8.230 nan 0.000 0.431 173 E N -0.389 119.806 120.200 -0.009 0.000 2.209 173 E HA -0.256 4.094 4.350 0.000 0.000 0.196 173 E C 1.864 178.458 176.600 -0.011 0.000 0.993 173 E CA 1.313 57.708 56.400 -0.009 0.000 0.819 173 E CB -0.182 29.513 29.700 -0.008 0.000 0.745 173 E HN 0.599 nan 8.360 nan 0.000 0.477 174 N N 0.837 119.530 118.700 -0.012 0.000 2.062 174 N HA -0.138 4.602 4.740 0.000 0.000 0.191 174 N C 2.006 177.507 175.510 -0.015 0.000 1.042 174 N CA 0.678 53.720 53.050 -0.013 0.000 0.845 174 N CB 0.001 38.480 38.487 -0.014 0.000 1.024 174 N HN 0.017 nan 8.380 nan 0.000 0.424 175 L N 0.764 121.978 121.223 -0.015 0.000 2.021 175 L HA -0.228 4.112 4.340 0.000 0.000 0.215 175 L C 2.820 179.680 176.870 -0.016 0.000 1.074 175 L CA 1.433 56.262 54.840 -0.017 0.000 0.760 175 L CB -0.696 41.353 42.059 -0.016 0.000 0.889 175 L HN 0.372 nan 8.230 nan 0.000 0.433 176 R N -0.306 120.186 120.500 -0.014 0.000 2.127 176 R HA -0.187 4.153 4.340 0.000 0.000 0.238 176 R C 2.533 178.825 176.300 -0.015 0.000 1.134 176 R CA 1.682 57.773 56.100 -0.014 0.000 0.975 176 R CB -0.128 30.165 30.300 -0.012 0.000 0.865 176 R HN 0.231 nan 8.270 nan 0.000 0.447 177 S N 0.066 115.757 115.700 -0.015 0.000 2.387 177 S HA -0.041 4.429 4.470 0.000 0.000 0.226 177 S C 1.674 176.264 174.600 -0.018 0.000 1.026 177 S CA 0.754 58.944 58.200 -0.015 0.000 0.972 177 S CB 0.023 63.215 63.200 -0.014 0.000 0.814 177 S HN 0.236 nan 8.310 nan 0.000 0.477 178 K N 1.304 121.692 120.400 -0.019 0.000 2.057 178 K HA 0.048 4.368 4.320 0.000 0.000 0.207 178 K C 1.974 178.561 176.600 -0.022 0.000 1.049 178 K CA 1.167 57.441 56.287 -0.022 0.000 0.931 178 K CB -0.671 31.815 32.500 -0.023 0.000 0.714 178 K HN 0.495 nan 8.250 nan 0.000 0.440 179 I N 1.669 122.227 120.570 -0.021 0.000 2.361 179 I HA -0.275 3.895 4.170 0.000 0.000 0.251 179 I C 2.355 178.459 176.117 -0.021 0.000 1.133 179 I CA 1.000 62.287 61.300 -0.021 0.000 1.413 179 I CB -0.234 37.755 38.000 -0.019 0.000 1.073 179 I HN 0.184 nan 8.210 nan 0.000 0.424 180 Q N 0.842 120.630 119.800 -0.020 0.000 2.046 180 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 180 Q C 2.104 178.091 176.000 -0.023 0.000 0.975 180 Q CA 1.383 57.174 55.803 -0.020 0.000 0.836 180 Q CB -0.502 28.225 28.738 -0.018 0.000 0.896 180 Q HN 0.321 nan 8.270 nan 0.000 0.428 181 K N 1.425 121.811 120.400 -0.023 0.000 2.009 181 K HA -0.093 4.227 4.320 0.000 0.000 0.210 181 K C 2.160 178.744 176.600 -0.026 0.000 1.049 181 K CA 1.086 57.359 56.287 -0.024 0.000 0.929 181 K CB -0.580 31.906 32.500 -0.023 0.000 0.714 181 K HN 0.138 nan 8.250 nan 0.000 0.440 182 L N 0.606 121.813 121.223 -0.027 0.000 1.989 182 L HA -0.231 4.109 4.340 0.000 0.000 0.211 182 L C 2.415 179.268 176.870 -0.028 0.000 1.071 182 L CA 1.908 56.731 54.840 -0.028 0.000 0.749 182 L CB -0.542 41.500 42.059 -0.028 0.000 0.890 182 L HN 0.365 nan 8.230 nan 0.000 0.431 183 E N -0.533 119.650 120.200 -0.027 0.000 2.130 183 E HA -0.213 4.137 4.350 0.000 0.000 0.196 183 E C 2.302 178.882 176.600 -0.033 0.000 0.998 183 E CA 1.521 57.904 56.400 -0.028 0.000 0.806 183 E CB -0.069 29.616 29.700 -0.025 0.000 0.738 183 E HN 0.370 nan 8.360 nan 0.000 0.459 184 S N 0.726 116.405 115.700 -0.034 0.000 2.338 184 S HA -0.153 4.317 4.470 0.000 0.000 0.218 184 S C 1.518 176.090 174.600 -0.047 0.000 1.032 184 S CA 1.161 59.337 58.200 -0.041 0.000 0.999 184 S CB -0.284 62.895 63.200 -0.036 0.000 0.905 184 S HN 0.244 nan 8.310 nan 0.000 0.439 185 D N 1.214 121.593 120.400 -0.036 0.000 2.133 185 D HA -0.113 4.527 4.640 0.000 0.000 0.192 185 D C 2.043 178.325 176.300 -0.030 0.000 1.001 185 D CA 1.057 55.041 54.000 -0.028 0.000 0.844 185 D CB -0.691 40.097 40.800 -0.020 0.000 0.944 185 D HN 0.198 nan 8.370 nan 0.000 0.447 186 V N 0.700 120.596 119.914 -0.031 0.000 2.392 186 V HA -0.238 3.882 4.120 0.000 0.000 0.249 186 V C 2.613 178.682 176.094 -0.041 0.000 1.059 186 V CA 1.955 64.238 62.300 -0.028 0.000 1.051 186 V CB -0.540 31.267 31.823 -0.026 0.000 0.658 186 V HN 0.206 nan 8.190 nan 0.000 0.455 187 S N -0.406 115.259 115.700 -0.058 0.000 2.357 187 S HA -0.117 4.353 4.470 0.000 0.000 0.221 187 S C 2.186 176.704 174.600 -0.137 0.000 1.031 187 S CA 1.410 59.562 58.200 -0.080 0.000 0.982 187 S CB -0.313 62.842 63.200 -0.075 0.000 0.853 187 S HN 0.598 nan 8.310 nan 0.000 0.458 188 A N 1.137 123.853 122.820 -0.173 0.000 1.873 188 A HA -0.218 4.102 4.320 0.000 0.000 0.218 188 A C 2.176 179.514 177.584 -0.410 0.000 1.193 188 A CA 2.313 54.135 52.037 -0.357 0.000 0.629 188 A CB -1.324 17.517 19.000 -0.265 0.000 0.826 188 A HN 0.602 nan 8.150 nan 0.000 0.447 189 Q N -1.306 118.438 119.800 -0.093 0.000 2.124 189 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 189 Q C 1.946 177.966 176.000 0.033 0.000 0.977 189 Q CA 2.170 58.032 55.803 0.098 0.000 0.850 189 Q CB -0.448 28.347 28.738 0.095 0.000 0.901 189 Q HN 0.569 nan 8.270 nan 0.000 0.429 190 M N 0.108 119.688 119.600 -0.033 0.000 2.106 190 M HA -0.172 4.308 4.480 0.000 0.000 0.259 190 M C 1.453 177.733 176.300 -0.033 0.000 1.068 190 M CA 1.714 56.998 55.300 -0.027 0.000 1.100 190 M CB -0.155 32.420 32.600 -0.042 0.000 1.351 190 M HN 0.136 nan 8.290 nan 0.000 0.404 191 E N -1.021 119.117 120.200 -0.103 0.000 2.046 191 E HA -0.142 4.208 4.350 0.000 0.000 0.190 191 E C 2.052 178.644 176.600 -0.013 0.000 0.982 191 E CA 1.330 57.666 56.400 -0.107 0.000 0.800 191 E CB -0.673 28.894 29.700 -0.221 0.000 0.756 191 E HN 0.571 nan 8.360 nan 0.000 0.449 192 Y N 0.360 120.653 120.300 -0.012 0.000 2.298 192 Y HA -0.193 4.357 4.550 0.000 0.000 0.287 192 Y C 2.329 178.223 175.900 -0.010 0.000 1.164 192 Y CA 0.339 58.432 58.100 -0.012 0.000 1.229 192 Y CB -0.843 37.608 38.460 -0.015 0.000 0.977 192 Y HN 0.083 nan 8.280 nan 0.000 0.538 193 C N -0.047 119.342 119.300 0.149 0.000 2.509 193 C HA 0.054 4.514 4.460 0.000 0.000 0.301 193 C C 2.280 177.300 174.990 0.050 0.000 1.317 193 C CA -0.103 58.964 59.018 0.081 0.000 1.667 193 C CB -1.681 26.094 27.740 0.057 0.000 1.717 193 C HN 0.439 nan 8.230 nan 0.000 0.595 194 R N 0.101 120.632 120.500 0.051 0.000 2.119 194 R HA -0.025 4.315 4.340 0.000 0.000 0.222 194 R C 1.165 177.484 176.300 0.032 0.000 1.088 194 R CA 0.857 56.976 56.100 0.031 0.000 0.984 194 R CB -0.049 30.266 30.300 0.025 0.000 0.884 194 R HN 0.409 nan 8.270 nan 0.000 0.447 195 T N 2.007 116.587 114.554 0.043 0.000 2.807 195 T HA 0.380 4.730 4.350 0.000 0.000 0.279 195 T C -2.513 172.204 174.700 0.029 0.000 0.993 195 T CA -2.313 59.806 62.100 0.032 0.000 0.970 195 T CB 1.660 70.548 68.868 0.034 0.000 0.950 195 T HN -0.060 nan 8.240 nan 0.000 0.441 196 P HA 0.412 nan 4.420 nan 0.000 0.281 196 P C 0.033 177.336 177.300 0.005 0.000 1.264 196 P CA -0.580 62.528 63.100 0.013 0.000 0.824 196 P CB 0.443 32.150 31.700 0.012 0.000 1.092 197 C N -0.199 119.102 119.300 0.001 0.000 2.580 197 C HA 0.818 5.278 4.460 0.000 0.000 0.371 197 C C 0.660 175.648 174.990 -0.003 0.000 1.308 197 C CA -0.123 58.891 59.018 -0.006 0.000 2.428 197 C CB -0.125 27.610 27.740 -0.008 0.000 2.529 197 C HN 0.788 nan 8.230 nan 0.000 0.657 198 T N -1.072 113.478 114.554 -0.007 0.000 2.864 198 T HA 0.775 5.125 4.350 0.000 0.000 0.299 198 T C -0.613 174.082 174.700 -0.009 0.000 1.166 198 T CA -0.209 61.887 62.100 -0.006 0.000 1.007 198 T CB 1.032 69.897 68.868 -0.005 0.000 1.219 198 T HN 2.088 nan 8.240 nan 0.000 0.506 199 V N -1.979 117.930 119.914 -0.008 0.000 3.130 199 V HA 0.936 5.056 4.120 0.000 0.000 0.310 199 V C -0.628 175.460 176.094 -0.010 0.000 1.158 199 V CA -1.027 61.267 62.300 -0.011 0.000 1.029 199 V CB 1.974 33.792 31.823 -0.008 0.000 1.057 199 V HN 1.040 nan 8.190 nan 0.000 0.436 200 S N 0.476 116.168 115.700 -0.013 0.000 2.216 200 S HA 0.310 4.780 4.470 0.000 0.000 0.156 200 S C -0.498 174.099 174.600 -0.006 0.000 1.665 200 S CA -0.346 57.849 58.200 -0.009 0.000 1.262 200 S CB 0.429 63.623 63.200 -0.011 0.000 1.207 200 S HN 0.883 nan 8.310 nan 0.000 0.427 201 c N 3.717 122.317 118.600 -0.001 0.000 2.218 201 c HA 0.312 4.882 4.570 0.000 0.000 0.353 201 c C 0.844 174.938 174.090 0.007 0.000 1.070 201 c CA -1.421 54.912 56.329 0.007 0.000 1.497 201 c CB -1.885 40.627 42.510 0.003 0.000 1.951 201 c HN 0.620 nan 8.230 nan 0.000 0.493 202 N N 2.396 121.109 118.700 0.021 0.000 2.492 202 N HA 0.227 4.967 4.740 0.000 0.000 0.262 202 N C -0.100 175.403 175.510 -0.011 0.000 1.202 202 N CA 0.178 53.235 53.050 0.012 0.000 0.926 202 N CB 0.875 39.379 38.487 0.028 0.000 1.078 202 N HN 0.563 nan 8.380 nan 0.000 0.454 203 I N 3.083 123.639 120.570 -0.024 0.000 2.416 203 I HA 0.153 4.324 4.170 0.000 0.000 0.288 203 I C -1.721 174.358 176.117 -0.064 0.000 1.051 203 I CA -1.632 59.641 61.300 -0.045 0.000 1.375 203 I CB 0.251 38.237 38.000 -0.024 0.000 1.407 203 I HN 0.180 nan 8.210 nan 0.000 0.516 204 P HA 0.008 nan 4.420 nan 0.000 0.265 204 P C 0.977 178.261 177.300 -0.025 0.000 1.193 204 P CA -0.193 62.835 63.100 -0.121 0.000 0.765 204 P CB 0.759 32.307 31.700 -0.255 0.000 0.823 205 V N 3.136 123.037 119.914 -0.022 0.000 2.332 205 V HA -0.146 3.974 4.120 0.000 0.000 0.248 205 V C 1.373 177.476 176.094 0.015 0.000 1.055 205 V CA 1.346 63.643 62.300 -0.006 0.000 1.038 205 V CB -0.326 31.489 31.823 -0.014 0.000 0.651 205 V HN 0.434 nan 8.190 nan 0.000 0.450 206 V N -0.174 119.766 119.914 0.044 0.000 2.686 206 V HA 0.474 4.594 4.120 0.000 0.000 0.295 206 V C 0.163 176.293 176.094 0.060 0.000 1.055 206 V CA 0.703 63.028 62.300 0.041 0.000 1.050 206 V CB 1.598 33.442 31.823 0.036 0.000 0.984 206 V HN 0.433 nan 8.190 nan 0.000 0.482 207 S N 3.133 118.832 115.700 -0.002 0.000 2.732 207 S HA 1.008 5.478 4.470 0.000 0.000 0.293 207 S C -0.310 174.246 174.600 -0.073 0.000 1.159 207 S CA 0.082 58.267 58.200 -0.026 0.000 0.847 207 S CB 1.733 64.920 63.200 -0.022 0.000 1.169 207 S HN 1.626 nan 8.310 nan 0.000 0.501 208 G N 0.640 109.385 108.800 -0.092 0.000 2.340 208 G HA2 0.289 4.249 3.960 0.000 0.000 0.299 208 G HA3 0.289 4.249 3.960 0.000 0.000 0.299 208 G C -0.593 174.242 174.900 -0.108 0.000 1.291 208 G CA -0.475 44.566 45.100 -0.099 0.000 0.841 208 G HN 0.588 nan 8.290 nan 0.000 0.500 209 K N -0.066 120.278 120.400 -0.093 0.000 2.062 209 K HA 0.146 4.466 4.320 0.000 0.000 0.205 209 K C 0.557 177.096 176.600 -0.101 0.000 1.051 209 K CA 1.909 58.146 56.287 -0.083 0.000 0.941 209 K CB -0.018 32.451 32.500 -0.051 0.000 0.719 209 K HN 0.604 nan 8.250 nan 0.000 0.440 210 E N -2.202 117.938 120.200 -0.100 0.000 2.435 210 E HA 0.190 4.540 4.350 0.000 0.000 0.272 210 E C 0.198 176.722 176.600 -0.127 0.000 1.031 210 E CA -0.743 55.603 56.400 -0.090 0.000 0.872 210 E CB 0.066 29.744 29.700 -0.035 0.000 1.588 210 E HN -0.151 nan 8.360 nan 0.000 0.460 211 c N -0.061 118.473 118.600 -0.108 0.000 2.422 211 c HA -0.080 4.490 4.570 0.000 0.000 0.279 211 c C 2.289 176.260 174.090 -0.199 0.000 1.305 211 c CA 1.332 57.556 56.329 -0.176 0.000 1.757 211 c CB -0.854 41.603 42.510 -0.088 0.000 1.962 211 c HN 0.928 nan 8.230 nan 0.000 0.499 212 E N 2.066 122.169 120.200 -0.162 0.000 2.012 212 E HA -0.259 4.091 4.350 0.000 0.000 0.197 212 E C 2.005 178.506 176.600 -0.164 0.000 1.007 212 E CA 2.166 58.457 56.400 -0.181 0.000 0.816 212 E CB -0.640 28.962 29.700 -0.163 0.000 0.762 212 E HN 0.657 nan 8.360 nan 0.000 0.451 213 E N -0.199 119.919 120.200 -0.137 0.000 2.130 213 E HA -0.223 4.127 4.350 0.000 0.000 0.196 213 E C 2.197 178.706 176.600 -0.151 0.000 0.998 213 E CA 1.672 57.998 56.400 -0.123 0.000 0.806 213 E CB -0.298 29.342 29.700 -0.100 0.000 0.738 213 E HN 0.492 nan 8.360 nan 0.000 0.459 214 I N 0.645 121.090 120.570 -0.208 0.000 2.315 214 I HA -0.217 3.953 4.170 0.000 0.000 0.248 214 I C 2.547 178.507 176.117 -0.262 0.000 1.117 214 I CA 0.745 61.881 61.300 -0.274 0.000 1.404 214 I CB -0.113 37.604 38.000 -0.473 0.000 1.071 214 I HN 0.279 nan 8.210 nan 0.000 0.419 215 I N 0.562 120.982 120.570 -0.249 0.000 2.546 215 I HA -0.218 3.952 4.170 0.000 0.000 0.255 215 I C 2.445 178.481 176.117 -0.135 0.000 1.163 215 I CA 1.100 62.287 61.300 -0.189 0.000 1.457 215 I CB -0.136 37.762 38.000 -0.171 0.000 1.092 215 I HN 0.138 nan 8.210 nan 0.000 0.434 216 R N 0.460 120.881 120.500 -0.131 0.000 2.280 216 R HA -0.044 4.296 4.340 0.000 0.000 0.207 216 R C 1.262 177.511 176.300 -0.085 0.000 1.043 216 R CA 0.572 56.612 56.100 -0.100 0.000 1.006 216 R CB 0.062 30.305 30.300 -0.094 0.000 0.885 216 R HN 0.311 nan 8.270 nan 0.000 0.467 217 K N -0.655 119.687 120.400 -0.097 0.000 2.397 217 K HA 0.134 4.454 4.320 0.000 0.000 0.202 217 K C 0.537 177.097 176.600 -0.066 0.000 1.022 217 K CA 0.437 56.677 56.287 -0.077 0.000 1.141 217 K CB 1.286 33.737 32.500 -0.082 0.000 0.857 217 K HN 0.285 nan 8.250 nan 0.000 0.514 218 G N 0.864 109.623 108.800 -0.069 0.000 2.179 218 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 218 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 218 G C 0.392 175.267 174.900 -0.041 0.000 0.990 218 G CA -0.323 44.747 45.100 -0.049 0.000 0.646 218 G HN 0.397 nan 8.290 nan 0.000 0.517 219 G N 0.365 109.121 108.800 -0.073 0.000 2.690 219 G HA2 0.489 4.449 3.960 0.000 0.000 0.294 219 G HA3 0.489 4.449 3.960 0.000 0.000 0.294 219 G C 0.749 175.632 174.900 -0.029 0.000 0.793 219 G CA 0.610 45.682 45.100 -0.047 0.000 1.818 219 G HN 0.554 nan 8.290 nan 0.000 0.515 220 E N 0.951 121.158 120.200 0.012 0.000 2.076 220 E HA -0.060 4.290 4.350 0.000 0.000 0.190 220 E C 1.664 178.287 176.600 0.039 0.000 0.979 220 E CA 0.894 57.299 56.400 0.008 0.000 0.807 220 E CB 0.081 29.781 29.700 -0.001 0.000 0.761 220 E HN 0.582 nan 8.360 nan 0.000 0.454 221 T N -0.720 113.872 114.554 0.064 0.000 2.897 221 T HA 0.288 4.638 4.350 0.000 0.000 0.294 221 T C 0.209 174.978 174.700 0.115 0.000 1.004 221 T CA -0.798 61.339 62.100 0.061 0.000 1.106 221 T CB 1.693 70.551 68.868 -0.017 0.000 0.949 221 T HN -0.251 nan 8.240 nan 0.000 0.520 222 S N 3.192 118.947 115.700 0.091 0.000 2.448 222 S HA 0.430 4.900 4.470 0.000 0.000 0.279 222 S C 0.164 174.716 174.600 -0.080 0.000 1.195 222 S CA -0.671 57.562 58.200 0.055 0.000 1.051 222 S CB -0.223 63.080 63.200 0.171 0.000 0.948 222 S HN 0.920 nan 8.310 nan 0.000 0.493 223 E N 2.200 122.157 120.200 -0.405 0.000 2.331 223 E HA 0.290 4.640 4.350 0.000 0.000 0.263 223 E C -1.140 175.049 176.600 -0.684 0.000 1.224 223 E CA -1.033 55.065 56.400 -0.504 0.000 0.898 223 E CB 0.564 30.121 29.700 -0.239 0.000 1.591 223 E HN 0.393 nan 8.360 nan 0.000 0.463 224 M N 1.593 120.982 119.600 -0.351 0.000 2.185 224 M HA 0.345 4.825 4.480 0.000 0.000 0.357 224 M C -1.735 174.377 176.300 -0.314 0.000 1.260 224 M CA 0.021 55.213 55.300 -0.181 0.000 1.124 224 M CB -0.046 32.543 32.600 -0.018 0.000 1.600 224 M HN 0.637 nan 8.290 nan 0.000 0.467 225 Y N 3.204 123.443 120.300 -0.102 0.000 2.633 225 Y HA 0.569 5.119 4.550 0.000 0.000 0.339 225 Y C -0.875 174.975 175.900 -0.084 0.000 1.045 225 Y CA -0.889 57.154 58.100 -0.095 0.000 1.098 225 Y CB 1.658 40.050 38.460 -0.113 0.000 1.296 225 Y HN 0.614 nan 8.280 nan 0.000 0.494 226 L N 3.694 124.981 121.223 0.106 0.000 2.313 226 L HA 0.665 5.005 4.340 0.000 0.000 0.283 226 L C -0.782 176.047 176.870 -0.069 0.000 1.013 226 L CA -0.544 54.294 54.840 -0.004 0.000 0.816 226 L CB 0.702 42.759 42.059 -0.004 0.000 1.236 226 L HN 0.538 nan 8.230 nan 0.000 0.419 227 I N 1.339 121.782 120.570 -0.213 0.000 3.002 227 I HA 0.684 4.854 4.170 0.000 0.000 0.310 227 I C -1.082 174.827 176.117 -0.346 0.000 1.087 227 I CA -0.776 60.358 61.300 -0.277 0.000 1.017 227 I CB 2.161 39.963 38.000 -0.330 0.000 1.226 227 I HN 0.743 nan 8.210 nan 0.000 0.443 228 Q N 3.566 123.229 119.800 -0.228 0.000 2.878 228 Q HA 0.421 4.761 4.340 0.000 0.000 0.232 228 Q C -2.459 173.487 176.000 -0.090 0.000 0.893 228 Q CA -1.473 54.244 55.803 -0.143 0.000 0.742 228 Q CB 2.021 30.719 28.738 -0.068 0.000 1.354 228 Q HN 0.477 nan 8.270 nan 0.000 0.466 229 P HA -0.107 nan 4.420 nan 0.000 0.217 229 P C -0.402 176.904 177.300 0.011 0.000 1.148 229 P CA 1.339 64.433 63.100 -0.010 0.000 0.828 229 P CB 0.275 32.013 31.700 0.063 0.000 0.783 230 D N -4.041 116.374 120.400 0.025 0.000 2.661 230 D HA 0.227 4.867 4.640 0.000 0.000 0.228 230 D C 0.503 176.817 176.300 0.024 0.000 1.210 230 D CA -0.551 53.465 54.000 0.026 0.000 0.826 230 D CB 0.789 41.613 40.800 0.040 0.000 1.542 230 D HN -0.382 nan 8.370 nan 0.000 0.447 231 S N 0.031 115.741 115.700 0.017 0.000 2.469 231 S HA -0.111 4.359 4.470 0.000 0.000 0.238 231 S C 1.692 176.306 174.600 0.024 0.000 0.998 231 S CA 1.157 59.366 58.200 0.015 0.000 0.957 231 S CB -0.284 62.922 63.200 0.011 0.000 0.764 231 S HN 0.553 nan 8.310 nan 0.000 0.514 232 S N 0.540 116.259 115.700 0.031 0.000 2.486 232 S HA 0.160 4.630 4.470 0.000 0.000 0.220 232 S C 0.658 175.286 174.600 0.048 0.000 1.011 232 S CA -0.090 58.132 58.200 0.035 0.000 0.921 232 S CB -0.328 62.893 63.200 0.034 0.000 0.785 232 S HN 0.323 nan 8.310 nan 0.000 0.517 233 V N 1.977 121.928 119.914 0.062 0.000 2.567 233 V HA 0.469 4.589 4.120 0.000 0.000 0.289 233 V C -0.115 176.038 176.094 0.097 0.000 1.049 233 V CA -1.012 61.343 62.300 0.091 0.000 0.969 233 V CB 1.204 33.108 31.823 0.133 0.000 0.995 233 V HN 0.395 nan 8.190 nan 0.000 0.471 234 K N 6.078 126.543 120.400 0.109 0.000 2.401 234 K HA 0.333 4.653 4.320 0.000 0.000 0.278 234 K C -2.405 174.283 176.600 0.148 0.000 1.018 234 K CA -1.382 54.966 56.287 0.103 0.000 0.981 234 K CB 0.681 33.234 32.500 0.089 0.000 0.933 234 K HN 0.592 nan 8.250 nan 0.000 0.477 235 P HA -0.014 nan 4.420 nan 0.000 0.267 235 P C -1.441 175.923 177.300 0.107 0.000 1.205 235 P CA 0.349 63.466 63.100 0.027 0.000 0.765 235 P CB 0.120 31.815 31.700 -0.007 0.000 0.828 236 Y N 0.427 120.731 120.300 0.006 0.000 2.602 236 Y HA 0.683 5.233 4.550 0.000 0.000 0.342 236 Y C 0.076 175.976 175.900 0.000 0.000 1.029 236 Y CA -1.732 56.367 58.100 -0.002 0.000 1.080 236 Y CB 1.324 39.781 38.460 -0.006 0.000 1.284 236 Y HN 0.102 nan 8.280 nan 0.000 0.485 237 R N 1.346 121.961 120.500 0.192 0.000 2.441 237 R HA 0.699 5.039 4.340 0.000 0.000 0.284 237 R C -1.272 175.108 176.300 0.133 0.000 1.070 237 R CA -0.863 55.289 56.100 0.088 0.000 1.047 237 R CB 1.735 32.054 30.300 0.031 0.000 1.016 237 R HN 0.668 nan 8.270 nan 0.000 0.477 238 V N 2.678 122.648 119.914 0.094 0.000 3.204 238 V HA 0.259 4.379 4.120 0.000 0.000 0.298 238 V C -1.940 174.275 176.094 0.202 0.000 1.328 238 V CA -0.838 61.557 62.300 0.159 0.000 1.035 238 V CB 2.227 34.174 31.823 0.207 0.000 1.095 238 V HN 0.717 nan 8.190 nan 0.000 0.442 239 Y N 3.938 124.357 120.300 0.199 0.000 2.341 239 Y HA 0.595 5.145 4.550 0.000 0.000 0.340 239 Y C 0.053 176.096 175.900 0.240 0.000 0.997 239 Y CA -0.332 57.900 58.100 0.220 0.000 1.149 239 Y CB 1.007 39.618 38.460 0.252 0.000 1.171 239 Y HN 0.742 nan 8.280 nan 0.000 0.494 240 c N 6.027 124.573 118.600 -0.089 0.000 2.285 240 c HA 0.216 4.786 4.570 0.000 0.000 0.335 240 c C -0.200 173.923 174.090 0.054 0.000 1.267 240 c CA -0.859 55.500 56.329 0.050 0.000 1.762 240 c CB -0.172 42.340 42.510 0.003 0.000 2.365 240 c HN 0.726 nan 8.230 nan 0.000 0.527 241 D N 4.110 124.676 120.400 0.277 0.000 2.428 241 D HA 0.241 4.881 4.640 0.000 0.000 0.221 241 D C 0.505 176.959 176.300 0.256 0.000 1.123 241 D CA -0.278 53.917 54.000 0.326 0.000 0.869 241 D CB 0.706 41.719 40.800 0.354 0.000 1.032 241 D HN 0.387 nan 8.370 nan 0.000 0.506 242 M N 2.832 122.527 119.600 0.158 0.000 2.431 242 M HA 0.140 4.620 4.480 0.000 0.000 0.237 242 M C 0.318 176.676 176.300 0.096 0.000 1.130 242 M CA 0.085 55.438 55.300 0.087 0.000 1.002 242 M CB -0.538 32.084 32.600 0.036 0.000 1.524 242 M HN 0.238 nan 8.290 nan 0.000 0.482 243 N N 0.014 118.798 118.700 0.140 0.000 2.571 243 N HA 0.031 4.771 4.740 0.000 0.000 0.195 243 N C 0.077 175.666 175.510 0.131 0.000 1.040 243 N CA 0.427 53.543 53.050 0.110 0.000 0.890 243 N CB 0.158 38.701 38.487 0.094 0.000 1.233 243 N HN 0.080 nan 8.380 nan 0.000 0.435 244 T N 2.306 116.966 114.554 0.177 0.000 2.871 244 T HA 0.004 4.355 4.350 0.000 0.000 0.296 244 T C -0.344 174.540 174.700 0.307 0.000 0.998 244 T CA 0.207 62.408 62.100 0.169 0.000 1.162 244 T CB -0.018 68.886 68.868 0.059 0.000 0.947 244 T HN 0.216 nan 8.240 nan 0.000 0.536 245 E N 3.740 124.062 120.200 0.204 0.000 2.012 245 E HA -0.315 4.035 4.350 0.000 0.000 0.171 245 E C 0.546 177.258 176.600 0.188 0.000 1.512 245 E CA 0.081 56.608 56.400 0.212 0.000 0.577 245 E CB -1.032 28.840 29.700 0.287 0.000 1.034 245 E HN 0.706 nan 8.360 nan 0.000 0.293 246 N N -1.619 117.122 118.700 0.069 0.000 2.936 246 N HA -0.235 4.505 4.740 0.000 0.000 0.236 246 N C 0.727 176.183 175.510 -0.089 0.000 0.930 246 N CA 1.483 54.515 53.050 -0.029 0.000 0.966 246 N CB -1.705 36.729 38.487 -0.088 0.000 1.090 246 N HN 0.917 nan 8.380 nan 0.000 0.592 247 G N -0.687 108.103 108.800 -0.017 0.000 2.726 247 G HA2 0.206 4.166 3.960 0.000 0.000 0.261 247 G HA3 0.206 4.166 3.960 0.000 0.000 0.261 247 G C 0.864 175.553 174.900 -0.352 0.000 1.352 247 G CA 1.386 46.446 45.100 -0.066 0.000 0.906 247 G HN 1.505 nan 8.290 nan 0.000 0.566 248 G N -2.756 105.907 108.800 -0.228 0.000 2.141 248 G HA2 -0.177 3.783 3.960 0.000 0.000 0.231 248 G HA3 -0.177 3.783 3.960 0.000 0.000 0.231 248 G C 0.331 175.078 174.900 -0.254 0.000 0.984 248 G CA 0.770 45.703 45.100 -0.278 0.000 0.660 248 G HN 1.377 nan 8.290 nan 0.000 0.525 249 W N 0.936 122.235 121.300 -0.002 0.000 2.311 249 W HA 0.559 5.219 4.660 0.000 0.000 0.310 249 W C 0.477 177.027 176.519 0.053 0.000 1.274 249 W CA -0.359 57.003 57.345 0.029 0.000 1.215 249 W CB 1.145 30.626 29.460 0.035 0.000 1.227 249 W HN 0.028 nan 8.180 nan 0.000 0.523 250 T N 3.528 118.288 114.554 0.344 0.000 2.781 250 T HA 0.233 4.583 4.350 0.000 0.000 0.305 250 T C -0.031 174.824 174.700 0.257 0.000 1.001 250 T CA -0.664 61.588 62.100 0.254 0.000 0.950 250 T CB 0.358 69.338 68.868 0.187 0.000 0.955 250 T HN 0.064 nan 8.240 nan 0.000 0.471 251 V N 5.189 125.268 119.914 0.276 0.000 2.540 251 V HA 0.044 4.164 4.120 0.000 0.000 0.297 251 V C 0.987 177.120 176.094 0.064 0.000 1.024 251 V CA 0.178 62.574 62.300 0.160 0.000 1.105 251 V CB 0.325 32.273 31.823 0.208 0.000 0.938 251 V HN 0.767 nan 8.190 nan 0.000 0.482 252 I N 2.406 122.913 120.570 -0.105 0.000 2.927 252 I HA 0.160 4.330 4.170 0.000 0.000 0.268 252 I C 0.808 176.595 176.117 -0.549 0.000 1.153 252 I CA 1.021 62.164 61.300 -0.261 0.000 1.459 252 I CB 0.075 37.961 38.000 -0.189 0.000 1.149 252 I HN 0.692 nan 8.210 nan 0.000 0.443 253 Q N 0.937 120.491 119.800 -0.411 0.000 2.353 253 Q HA 0.335 4.675 4.340 0.000 0.000 0.275 253 Q C -1.842 174.020 176.000 -0.231 0.000 1.029 253 Q CA -0.469 55.185 55.803 -0.249 0.000 0.848 253 Q CB 2.285 31.150 28.738 0.211 0.000 1.390 253 Q HN 0.183 nan 8.270 nan 0.000 0.401 254 N N 1.832 120.417 118.700 -0.192 0.000 2.369 254 N HA 0.496 5.236 4.740 0.000 0.000 0.287 254 N C -1.810 173.674 175.510 -0.043 0.000 1.067 254 N CA -0.379 52.589 53.050 -0.136 0.000 0.888 254 N CB 1.264 39.639 38.487 -0.187 0.000 1.616 254 N HN 0.450 nan 8.380 nan 0.000 0.482 255 R N 1.970 122.425 120.500 -0.075 0.000 2.621 255 R HA 0.414 4.754 4.340 0.000 0.000 0.292 255 R C -0.203 176.084 176.300 -0.021 0.000 0.969 255 R CA -0.419 55.648 56.100 -0.055 0.000 0.887 255 R CB 1.426 31.696 30.300 -0.050 0.000 1.180 255 R HN 0.919 nan 8.270 nan 0.000 0.450 256 Q N -0.535 119.233 119.800 -0.054 0.000 1.580 256 Q HA 0.058 4.398 4.340 0.000 0.000 0.161 256 Q C -0.667 175.243 176.000 -0.150 0.000 0.694 256 Q CA 0.248 56.012 55.803 -0.066 0.000 0.719 256 Q CB 0.500 29.186 28.738 -0.086 0.000 1.184 256 Q HN 0.526 nan 8.270 nan 0.000 0.367 257 D N -0.998 119.156 120.400 -0.410 0.000 2.489 257 D HA 0.177 4.817 4.640 0.000 0.000 0.343 257 D C 1.097 177.023 176.300 -0.623 0.000 1.295 257 D CA 0.567 54.347 54.000 -0.366 0.000 0.908 257 D CB 0.097 40.865 40.800 -0.053 0.000 1.382 257 D HN 0.356 nan 8.370 nan 0.000 0.468 258 G N 0.880 109.095 108.800 -0.975 0.000 2.148 258 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 258 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 258 G C 1.173 176.007 174.900 -0.110 0.000 0.981 258 G CA 0.988 45.783 45.100 -0.509 0.000 0.670 258 G HN 0.947 nan 8.290 nan 0.000 0.528 259 S N -1.724 113.931 115.700 -0.075 0.000 2.547 259 S HA 0.396 4.866 4.470 0.000 0.000 0.235 259 S C 0.778 175.421 174.600 0.072 0.000 0.980 259 S CA 1.017 59.222 58.200 0.008 0.000 0.941 259 S CB 0.432 63.639 63.200 0.012 0.000 0.763 259 S HN 1.077 nan 8.310 nan 0.000 0.532 260 V N 1.548 121.550 119.914 0.145 0.000 2.789 260 V HA 0.435 4.555 4.120 0.000 0.000 0.311 260 V C -1.058 175.225 176.094 0.315 0.000 1.073 260 V CA -1.079 61.356 62.300 0.224 0.000 0.921 260 V CB 1.972 33.981 31.823 0.310 0.000 1.009 260 V HN 0.261 nan 8.190 nan 0.000 0.426 261 D N 1.825 122.331 120.400 0.178 0.000 2.295 261 D HA 0.319 4.959 4.640 0.000 0.000 0.248 261 D C -0.004 176.365 176.300 0.116 0.000 1.154 261 D CA 0.062 54.155 54.000 0.156 0.000 0.857 261 D CB 0.988 41.802 40.800 0.022 0.000 1.117 261 D HN 0.323 nan 8.370 nan 0.000 0.468 262 F N 1.520 121.526 119.950 0.093 0.000 2.695 262 F HA 0.310 4.837 4.527 0.000 0.000 0.303 262 F C 1.934 177.832 175.800 0.164 0.000 1.091 262 F CA -0.249 57.854 58.000 0.171 0.000 1.300 262 F CB 0.633 39.815 39.000 0.303 0.000 1.071 262 F HN 0.501 nan 8.300 nan 0.000 0.578 263 G N 2.167 111.112 108.800 0.241 0.000 3.101 263 G HA2 0.295 4.255 3.960 0.000 0.000 0.272 263 G HA3 0.295 4.255 3.960 0.000 0.000 0.272 263 G C 0.329 175.389 174.900 0.267 0.000 0.801 263 G CA -0.341 44.920 45.100 0.268 0.000 1.978 263 G HN 0.080 nan 8.290 nan 0.000 0.591 264 R N 0.524 121.171 120.500 0.246 0.000 2.902 264 R HA 0.453 4.793 4.340 0.000 0.000 0.258 264 R C 0.112 176.509 176.300 0.162 0.000 1.071 264 R CA -0.916 55.236 56.100 0.087 0.000 1.024 264 R CB 1.978 31.973 30.300 -0.507 0.000 1.184 264 R HN 0.222 nan 8.270 nan 0.000 0.492 265 K N 0.281 120.659 120.400 -0.037 0.000 2.273 265 K HA 0.012 4.332 4.320 0.000 0.000 0.240 265 K C 1.013 177.727 176.600 0.191 0.000 1.056 265 K CA -0.388 55.827 56.287 -0.121 0.000 0.910 265 K CB 0.452 32.862 32.500 -0.151 0.000 1.196 265 K HN 0.538 nan 8.250 nan 0.000 0.509 266 W N 1.478 122.792 121.300 0.023 0.000 2.355 266 W HA -0.222 4.438 4.660 0.000 0.000 0.309 266 W C 1.371 177.993 176.519 0.172 0.000 1.206 266 W CA 2.069 59.501 57.345 0.146 0.000 1.284 266 W CB -0.192 29.327 29.460 0.099 0.000 1.145 266 W HN 0.717 nan 8.180 nan 0.000 0.502 267 D N -0.473 120.085 120.400 0.265 0.000 2.097 267 D HA -0.153 4.487 4.640 0.000 0.000 0.195 267 D C -0.792 175.547 176.300 0.064 0.000 0.989 267 D CA 1.764 55.855 54.000 0.152 0.000 0.827 267 D CB -1.124 39.766 40.800 0.149 0.000 0.966 267 D HN 0.014 nan 8.370 nan 0.000 0.456 268 P HA -0.126 nan 4.420 nan 0.000 0.216 268 P C 0.864 178.248 177.300 0.140 0.000 1.153 268 P CA 1.095 64.220 63.100 0.042 0.000 0.848 268 P CB -0.122 31.486 31.700 -0.152 0.000 0.787 269 Y N 0.164 120.516 120.300 0.086 0.000 2.333 269 Y HA -0.159 4.391 4.550 0.000 0.000 0.290 269 Y C 2.475 178.254 175.900 -0.202 0.000 1.144 269 Y CA 1.428 59.513 58.100 -0.025 0.000 1.228 269 Y CB -0.476 37.852 38.460 -0.220 0.000 0.985 269 Y HN -0.091 nan 8.280 nan 0.000 0.542 270 K N -0.355 119.946 120.400 -0.165 0.000 2.076 270 K HA -0.154 4.166 4.320 0.000 0.000 0.204 270 K C 1.751 178.297 176.600 -0.089 0.000 1.051 270 K CA 1.213 57.363 56.287 -0.229 0.000 0.949 270 K CB 0.115 32.523 32.500 -0.153 0.000 0.726 270 K HN 0.175 nan 8.250 nan 0.000 0.443 271 Q N -0.056 119.732 119.800 -0.020 0.000 2.163 271 Q HA 0.137 4.477 4.340 0.000 0.000 0.198 271 Q C 0.777 176.757 176.000 -0.034 0.000 0.954 271 Q CA 1.128 56.922 55.803 -0.016 0.000 0.851 271 Q CB 0.291 29.040 28.738 0.018 0.000 0.928 271 Q HN 0.509 nan 8.270 nan 0.000 0.459 272 G N 0.842 109.659 108.800 0.027 0.000 2.587 272 G HA2 0.095 4.055 3.960 0.000 0.000 0.686 272 G HA3 0.095 4.055 3.960 0.000 0.000 0.686 272 G C -0.917 174.010 174.900 0.046 0.000 1.236 272 G CA -0.472 44.611 45.100 -0.029 0.000 0.820 272 G HN 0.243 nan 8.290 nan 0.000 0.645 273 F N -1.336 118.594 119.950 -0.034 0.000 2.741 273 F HA 0.931 5.458 4.527 0.000 0.000 0.311 273 F C 0.628 176.405 175.800 -0.039 0.000 1.149 273 F CA -0.127 57.817 58.000 -0.093 0.000 0.930 273 F CB 1.097 39.969 39.000 -0.213 0.000 1.312 273 F HN 2.536 nan 8.300 nan 0.000 0.450 274 G N 1.285 110.220 108.800 0.224 0.000 2.526 274 G HA2 0.021 3.981 3.960 0.000 0.000 0.250 274 G HA3 0.021 3.981 3.960 0.000 0.000 0.250 274 G C -2.089 172.864 174.900 0.087 0.000 1.289 274 G CA -0.873 44.336 45.100 0.182 0.000 0.947 274 G HN 0.972 nan 8.290 nan 0.000 0.517 275 N N 0.402 119.165 118.700 0.105 0.000 2.444 275 N HA 0.389 5.129 4.740 0.000 0.000 0.262 275 N C 1.460 176.942 175.510 -0.047 0.000 0.974 275 N CA -0.130 52.932 53.050 0.020 0.000 0.933 275 N CB 1.932 40.448 38.487 0.048 0.000 1.137 275 N HN 0.391 nan 8.380 nan 0.000 0.498 276 V N 1.124 120.871 119.914 -0.278 0.000 2.343 276 V HA -0.055 4.065 4.120 0.000 0.000 0.247 276 V C 1.030 177.095 176.094 -0.049 0.000 1.051 276 V CA 1.716 63.707 62.300 -0.516 0.000 1.036 276 V CB -0.400 31.156 31.823 -0.445 0.000 0.654 276 V HN 0.820 nan 8.190 nan 0.000 0.451 277 A N -1.073 121.757 122.820 0.017 0.000 2.599 277 A HA 0.713 5.033 4.320 0.000 0.000 0.290 277 A C -0.372 177.243 177.584 0.051 0.000 1.101 277 A CA 0.209 52.309 52.037 0.105 0.000 0.674 277 A CB 1.592 20.725 19.000 0.221 0.000 1.277 277 A HN 0.288 nan 8.150 nan 0.000 0.419 278 T N -1.343 113.241 114.554 0.050 0.000 2.865 278 T HA 0.648 4.998 4.350 0.000 0.000 0.294 278 T C -0.524 174.170 174.700 -0.010 0.000 1.119 278 T CA -0.826 61.281 62.100 0.012 0.000 1.007 278 T CB 1.032 69.902 68.868 0.003 0.000 1.225 278 T HN 0.579 nan 8.240 nan 0.000 0.515 279 N N 1.089 119.763 118.700 -0.043 0.000 2.518 279 N HA 0.400 5.140 4.740 0.000 0.000 0.266 279 N C -0.327 175.114 175.510 -0.116 0.000 1.196 279 N CA -0.185 52.805 53.050 -0.100 0.000 0.947 279 N CB 0.615 39.042 38.487 -0.099 0.000 1.098 279 N HN 0.704 nan 8.380 nan 0.000 0.450 280 T N 0.607 115.040 114.554 -0.201 0.000 2.817 280 T HA 0.127 4.477 4.350 0.000 0.000 0.293 280 T C 0.607 175.215 174.700 -0.154 0.000 0.964 280 T CA -0.685 61.314 62.100 -0.169 0.000 1.085 280 T CB 0.665 69.393 68.868 -0.234 0.000 0.921 280 T HN 0.712 nan 8.240 nan 0.000 0.502 281 D N 4.236 124.582 120.400 -0.090 0.000 3.744 281 D HA -0.356 4.284 4.640 0.000 0.000 0.460 281 D C 1.932 178.184 176.300 -0.081 0.000 0.607 281 D CA 1.965 55.924 54.000 -0.068 0.000 1.004 281 D CB -1.171 39.601 40.800 -0.047 0.000 0.300 281 D HN 0.617 nan 8.370 nan 0.000 0.226 282 G N -0.399 108.360 108.800 -0.070 0.000 2.464 282 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 282 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 282 G C 0.218 175.060 174.900 -0.096 0.000 1.218 282 G CA 0.920 45.983 45.100 -0.062 0.000 0.794 282 G HN 0.584 nan 8.290 nan 0.000 0.542 283 K N 0.935 121.254 120.400 -0.135 0.000 2.534 283 K HA -0.165 4.155 4.320 0.000 0.000 0.260 283 K C 0.850 177.307 176.600 -0.238 0.000 1.026 283 K CA 1.009 57.156 56.287 -0.233 0.000 1.101 283 K CB 0.093 32.227 32.500 -0.609 0.000 0.759 283 K HN 0.647 nan 8.250 nan 0.000 0.454 284 N N 0.914 119.565 118.700 -0.083 0.000 2.314 284 N HA 0.058 4.798 4.740 0.000 0.000 0.200 284 N C -0.623 174.918 175.510 0.052 0.000 1.135 284 N CA -0.107 52.942 53.050 -0.002 0.000 0.835 284 N CB -0.085 38.442 38.487 0.067 0.000 0.989 284 N HN 0.564 nan 8.380 nan 0.000 0.478 285 Y N -3.138 117.141 120.300 -0.035 0.000 2.605 285 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 285 Y C -0.845 175.034 175.900 -0.036 0.000 1.036 285 Y CA -2.390 55.679 58.100 -0.052 0.000 1.065 285 Y CB 0.644 39.053 38.460 -0.085 0.000 1.288 285 Y HN -0.175 nan 8.280 nan 0.000 0.481 286 c N 2.504 121.136 118.600 0.054 0.000 2.158 286 c HA 0.466 5.036 4.570 0.000 0.000 0.350 286 c C 1.541 175.716 174.090 0.142 0.000 1.064 286 c CA 0.195 56.541 56.329 0.028 0.000 1.507 286 c CB -0.782 41.757 42.510 0.048 0.000 1.934 286 c HN 1.137 nan 8.230 nan 0.000 0.479 287 G N 2.333 111.193 108.800 0.100 0.000 2.777 287 G HA2 0.184 4.144 3.960 0.000 0.000 0.211 287 G HA3 0.184 4.144 3.960 0.000 0.000 0.211 287 G C 0.410 175.508 174.900 0.329 0.000 1.149 287 G CA 0.178 45.427 45.100 0.249 0.000 0.785 287 G HN 0.635 nan 8.290 nan 0.000 0.536 288 L N 2.064 123.412 121.223 0.208 0.000 2.309 288 L HA 0.393 4.733 4.340 0.000 0.000 0.282 288 L C -2.144 174.760 176.870 0.057 0.000 1.036 288 L CA -2.272 52.639 54.840 0.119 0.000 0.806 288 L CB 2.281 44.357 42.059 0.028 0.000 1.220 288 L HN -0.101 nan 8.230 nan 0.000 0.429 289 P HA 0.192 nan 4.420 nan 0.000 0.284 289 P C -0.389 176.851 177.300 -0.101 0.000 1.253 289 P CA -0.175 62.670 63.100 -0.425 0.000 0.800 289 P CB 1.714 32.807 31.700 -1.012 0.000 0.961 290 G N 1.930 110.760 108.800 0.049 0.000 2.568 290 G HA2 0.285 4.245 3.960 0.000 0.000 0.293 290 G HA3 0.285 4.245 3.960 0.000 0.000 0.293 290 G C -0.695 174.322 174.900 0.194 0.000 1.347 290 G CA -0.614 44.543 45.100 0.095 0.000 1.039 290 G HN 0.460 nan 8.290 nan 0.000 0.523 291 E N -0.238 120.085 120.200 0.205 0.000 2.227 291 E HA 0.462 4.812 4.350 0.000 0.000 0.282 291 E C -1.226 175.633 176.600 0.432 0.000 1.015 291 E CA -0.060 56.510 56.400 0.282 0.000 0.823 291 E CB 1.417 31.286 29.700 0.282 0.000 1.081 291 E HN 0.519 nan 8.360 nan 0.000 0.396 292 Y N 0.212 120.667 120.300 0.257 0.000 2.741 292 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 292 Y C -2.133 173.783 175.900 0.025 0.000 1.226 292 Y CA -1.347 56.777 58.100 0.041 0.000 1.072 292 Y CB 1.142 39.580 38.460 -0.037 0.000 1.331 292 Y HN 0.576 nan 8.280 nan 0.000 0.453 293 W N 5.542 126.546 121.300 -0.494 0.000 2.463 293 W HA 0.329 4.989 4.660 0.000 0.000 0.316 293 W C -0.188 176.169 176.519 -0.271 0.000 1.004 293 W CA -1.018 55.990 57.345 -0.561 0.000 1.309 293 W CB 1.979 30.744 29.460 -1.157 0.000 1.288 293 W HN 0.933 nan 8.180 nan 0.000 0.423 294 L N 5.143 126.133 121.223 -0.389 0.000 2.054 294 L HA -0.049 4.291 4.340 0.000 0.000 0.220 294 L C 0.940 177.627 176.870 -0.306 0.000 1.081 294 L CA 3.065 57.803 54.840 -0.171 0.000 0.780 294 L CB -0.709 41.243 42.059 -0.179 0.000 0.893 294 L HN 0.676 nan 8.230 nan 0.000 0.438 295 G N -2.204 106.299 108.800 -0.495 0.000 3.088 295 G HA2 -0.155 3.805 3.960 0.000 0.000 0.620 295 G HA3 -0.155 3.805 3.960 0.000 0.000 0.620 295 G C 0.093 174.828 174.900 -0.276 0.000 1.375 295 G CA -0.036 44.927 45.100 -0.230 0.000 1.016 295 G HN 0.286 nan 8.290 nan 0.000 0.590 296 N N 0.502 119.052 118.700 -0.250 0.000 2.137 296 N HA -0.165 4.575 4.740 0.000 0.000 0.190 296 N C 1.526 176.814 175.510 -0.370 0.000 1.017 296 N CA 1.438 54.151 53.050 -0.560 0.000 0.859 296 N CB 0.057 37.631 38.487 -1.522 0.000 1.002 296 N HN 0.574 nan 8.380 nan 0.000 0.428 297 D N 0.938 121.218 120.400 -0.199 0.000 2.084 297 D HA -0.106 4.534 4.640 0.000 0.000 0.194 297 D C 1.786 178.068 176.300 -0.030 0.000 0.990 297 D CA 1.165 55.176 54.000 0.018 0.000 0.826 297 D CB -0.035 40.785 40.800 0.033 0.000 0.971 297 D HN 0.265 nan 8.370 nan 0.000 0.453 298 K N 0.330 120.649 120.400 -0.136 0.000 2.026 298 K HA -0.075 4.245 4.320 0.000 0.000 0.208 298 K C 2.377 178.949 176.600 -0.046 0.000 1.048 298 K CA 0.714 56.909 56.287 -0.153 0.000 0.929 298 K CB -0.103 32.150 32.500 -0.411 0.000 0.713 298 K HN 0.156 nan 8.250 nan 0.000 0.439 299 I N 0.692 121.209 120.570 -0.089 0.000 2.163 299 I HA -0.334 3.836 4.170 0.000 0.000 0.243 299 I C 2.714 178.831 176.117 0.001 0.000 1.085 299 I CA 1.185 62.468 61.300 -0.030 0.000 1.347 299 I CB -0.460 37.506 38.000 -0.058 0.000 1.044 299 I HN 0.208 nan 8.210 nan 0.000 0.408 300 S N 0.336 116.047 115.700 0.019 0.000 2.353 300 S HA -0.308 4.162 4.470 0.000 0.000 0.222 300 S C 2.146 176.759 174.600 0.020 0.000 1.035 300 S CA 1.861 60.087 58.200 0.043 0.000 1.025 300 S CB -0.401 62.899 63.200 0.167 0.000 0.902 300 S HN 0.434 nan 8.310 nan 0.000 0.440 301 Q N 0.494 120.322 119.800 0.047 0.000 2.181 301 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 301 Q C 2.180 178.210 176.000 0.050 0.000 0.980 301 Q CA 1.529 57.363 55.803 0.052 0.000 0.862 301 Q CB -0.441 28.339 28.738 0.069 0.000 0.905 301 Q HN 0.678 nan 8.270 nan 0.000 0.429 302 L N 0.197 121.454 121.223 0.057 0.000 2.072 302 L HA -0.126 4.214 4.340 0.000 0.000 0.205 302 L C 2.560 179.449 176.870 0.033 0.000 1.079 302 L CA 1.692 56.574 54.840 0.070 0.000 0.752 302 L CB -0.600 41.525 42.059 0.110 0.000 0.906 302 L HN 0.303 nan 8.230 nan 0.000 0.436 303 T N -3.363 111.171 114.554 -0.033 0.000 3.055 303 T HA -0.078 4.272 4.350 0.000 0.000 0.265 303 T C 1.788 176.441 174.700 -0.078 0.000 1.111 303 T CA 0.416 62.449 62.100 -0.111 0.000 1.118 303 T CB -0.128 68.499 68.868 -0.401 0.000 0.909 303 T HN 0.259 nan 8.240 nan 0.000 0.501 304 R N 0.011 120.485 120.500 -0.042 0.000 2.334 304 R HA 0.380 4.720 4.340 0.000 0.000 0.216 304 R C 1.958 178.261 176.300 0.006 0.000 0.905 304 R CA 0.001 56.089 56.100 -0.020 0.000 1.064 304 R CB -0.178 30.116 30.300 -0.010 0.000 1.046 304 R HN 0.452 nan 8.270 nan 0.000 0.508 305 M N -0.070 119.541 119.600 0.018 0.000 2.319 305 M HA 0.025 4.505 4.480 0.000 0.000 0.265 305 M C 0.984 177.301 176.300 0.028 0.000 1.068 305 M CA 0.966 56.282 55.300 0.026 0.000 1.118 305 M CB 0.229 32.847 32.600 0.031 0.000 1.395 305 M HN 0.195 nan 8.290 nan 0.000 0.435 306 G N -0.747 108.073 108.800 0.034 0.000 2.342 306 G HA2 0.336 4.296 3.960 0.000 0.000 0.297 306 G HA3 0.336 4.296 3.960 0.000 0.000 0.297 306 G C -3.176 171.765 174.900 0.069 0.000 1.313 306 G CA -1.068 44.062 45.100 0.050 0.000 0.830 306 G HN -0.167 nan 8.290 nan 0.000 0.506 307 P HA 0.345 nan 4.420 nan 0.000 0.264 307 P C -0.432 176.979 177.300 0.186 0.000 1.193 307 P CA 0.578 63.762 63.100 0.139 0.000 0.763 307 P CB 0.870 32.718 31.700 0.248 0.000 0.810 308 T N 2.275 116.916 114.554 0.145 0.000 2.886 308 T HA 0.351 4.701 4.350 0.000 0.000 0.292 308 T C -0.317 174.549 174.700 0.276 0.000 1.012 308 T CA -0.811 61.418 62.100 0.214 0.000 0.982 308 T CB 1.262 70.233 68.868 0.171 0.000 1.018 308 T HN 0.409 nan 8.240 nan 0.000 0.451 309 E N 2.075 122.502 120.200 0.378 0.000 2.232 309 E HA 0.751 5.101 4.350 0.000 0.000 0.265 309 E C -1.148 175.747 176.600 0.491 0.000 1.001 309 E CA -1.105 55.558 56.400 0.438 0.000 0.870 309 E CB 1.527 31.570 29.700 0.571 0.000 1.175 309 E HN 0.341 nan 8.360 nan 0.000 0.407 310 L N 1.894 123.350 121.223 0.389 0.000 2.409 310 L HA 0.435 4.775 4.340 0.000 0.000 0.272 310 L C -1.980 174.842 176.870 -0.081 0.000 0.980 310 L CA -0.919 53.997 54.840 0.127 0.000 0.826 310 L CB 1.844 43.788 42.059 -0.192 0.000 1.268 310 L HN 0.636 nan 8.230 nan 0.000 0.407 311 L N 6.488 127.471 121.223 -0.399 0.000 2.319 311 L HA 0.656 4.996 4.340 0.000 0.000 0.281 311 L C -1.256 175.300 176.870 -0.525 0.000 1.005 311 L CA -0.153 54.233 54.840 -0.756 0.000 0.828 311 L CB 1.259 42.489 42.059 -1.382 0.000 1.227 311 L HN 0.582 nan 8.230 nan 0.000 0.415 312 I N 4.645 124.984 120.570 -0.385 0.000 2.354 312 I HA 0.436 4.606 4.170 0.000 0.000 0.292 312 I C -0.319 175.551 176.117 -0.411 0.000 0.989 312 I CA -0.468 60.648 61.300 -0.305 0.000 1.188 312 I CB 1.537 39.443 38.000 -0.156 0.000 1.342 312 I HN 0.603 nan 8.210 nan 0.000 0.457 313 E N 7.730 127.707 120.200 -0.372 0.000 2.288 313 E HA 0.735 5.085 4.350 0.000 0.000 0.268 313 E C -0.906 175.502 176.600 -0.320 0.000 0.885 313 E CA -0.929 55.246 56.400 -0.375 0.000 0.767 313 E CB 2.925 32.425 29.700 -0.334 0.000 1.220 313 E HN 0.542 nan 8.360 nan 0.000 0.427 314 M N 0.098 119.495 119.600 -0.337 0.000 2.578 314 M HA 0.592 5.072 4.480 0.000 0.000 0.276 314 M C -1.651 174.546 176.300 -0.171 0.000 1.245 314 M CA -0.800 54.367 55.300 -0.220 0.000 0.871 314 M CB 2.863 35.348 32.600 -0.191 0.000 1.722 314 M HN 0.516 nan 8.290 nan 0.000 0.473 315 E N 1.823 122.004 120.200 -0.031 0.000 2.321 315 E HA 0.364 4.714 4.350 0.000 0.000 0.278 315 E C -1.797 174.879 176.600 0.127 0.000 0.902 315 E CA -0.648 55.777 56.400 0.043 0.000 0.758 315 E CB 2.266 31.919 29.700 -0.078 0.000 1.213 315 E HN 0.802 nan 8.360 nan 0.000 0.426 316 D N 2.050 122.627 120.400 0.295 0.000 2.433 316 D HA 0.027 4.667 4.640 0.000 0.000 0.255 316 D C 0.133 176.482 176.300 0.082 0.000 1.226 316 D CA -0.327 53.848 54.000 0.292 0.000 1.015 316 D CB 0.258 41.162 40.800 0.173 0.000 1.091 316 D HN 0.588 nan 8.370 nan 0.000 0.527 317 W N -1.061 120.337 121.300 0.163 0.000 3.434 317 W HA 0.252 4.912 4.660 0.000 0.000 0.297 317 W C 1.656 178.198 176.519 0.040 0.000 1.295 317 W CA -0.301 57.055 57.345 0.018 0.000 1.731 317 W CB -0.089 29.323 29.460 -0.080 0.000 1.070 317 W HN 0.396 nan 8.180 nan 0.000 0.726 318 K N -0.334 120.192 120.400 0.210 0.000 2.402 318 K HA 0.291 4.611 4.320 0.000 0.000 0.204 318 K C 1.564 178.215 176.600 0.086 0.000 1.056 318 K CA 0.735 57.105 56.287 0.139 0.000 1.069 318 K CB 0.347 32.918 32.500 0.119 0.000 0.888 318 K HN 0.090 nan 8.250 nan 0.000 0.546 319 G N 1.182 110.018 108.800 0.060 0.000 2.308 319 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 319 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 319 G C -0.263 174.662 174.900 0.042 0.000 1.032 319 G CA 0.173 45.290 45.100 0.029 0.000 0.623 319 G HN 0.484 nan 8.290 nan 0.000 0.506 320 D N 1.877 122.335 120.400 0.098 0.000 2.378 320 D HA 0.503 5.143 4.640 0.000 0.000 0.238 320 D C 0.693 177.068 176.300 0.124 0.000 1.180 320 D CA 1.005 55.085 54.000 0.134 0.000 0.895 320 D CB 0.504 41.453 40.800 0.249 0.000 1.192 320 D HN 0.652 nan 8.370 nan 0.000 0.438 321 K N -0.801 119.579 120.400 -0.033 0.000 2.551 321 K HA 0.651 4.971 4.320 0.000 0.000 0.269 321 K C -1.420 174.885 176.600 -0.490 0.000 0.949 321 K CA -0.926 55.210 56.287 -0.252 0.000 0.849 321 K CB 1.451 33.836 32.500 -0.191 0.000 1.411 321 K HN 0.334 nan 8.250 nan 0.000 0.432 322 V N -2.209 117.242 119.914 -0.772 0.000 3.181 322 V HA 0.777 4.897 4.120 0.000 0.000 0.308 322 V C -1.217 174.504 176.094 -0.621 0.000 1.214 322 V CA -0.967 60.874 62.300 -0.765 0.000 1.053 322 V CB 2.002 33.094 31.823 -1.217 0.000 1.069 322 V HN 1.079 nan 8.190 nan 0.000 0.441 323 K N 1.309 121.410 120.400 -0.499 0.000 2.509 323 K HA 0.942 5.262 4.320 0.000 0.000 0.266 323 K C -1.197 175.174 176.600 -0.382 0.000 0.987 323 K CA -0.516 55.499 56.287 -0.454 0.000 0.868 323 K CB 2.495 34.775 32.500 -0.366 0.000 1.421 323 K HN 1.691 nan 8.250 nan 0.000 0.444 324 A N 1.944 124.539 122.820 -0.375 0.000 2.375 324 A HA 0.386 4.706 4.320 0.000 0.000 0.291 324 A C -1.584 175.795 177.584 -0.341 0.000 1.160 324 A CA -0.680 51.220 52.037 -0.227 0.000 0.747 324 A CB 0.614 19.603 19.000 -0.019 0.000 1.170 324 A HN 0.690 nan 8.150 nan 0.000 0.458 325 H N 1.296 120.056 119.070 -0.517 0.000 2.458 325 H HA 0.558 5.114 4.556 0.000 0.000 0.330 325 H C -1.707 173.278 175.328 -0.572 0.000 1.111 325 H CA -0.079 55.725 56.048 -0.406 0.000 1.245 325 H CB 1.143 30.722 29.762 -0.305 0.000 1.456 325 H HN 0.631 nan 8.280 nan 0.000 0.488 326 Y N 1.463 121.934 120.300 0.285 0.000 2.333 326 Y HA 0.185 4.735 4.550 0.000 0.000 0.324 326 Y C 1.263 177.282 175.900 0.199 0.000 1.033 326 Y CA -0.601 57.621 58.100 0.204 0.000 1.224 326 Y CB 1.942 40.489 38.460 0.146 0.000 1.120 326 Y HN 0.854 nan 8.280 nan 0.000 0.457 327 G N 1.994 110.907 108.800 0.188 0.000 2.498 327 G HA2 0.125 4.085 3.960 0.000 0.000 0.219 327 G HA3 0.125 4.085 3.960 0.000 0.000 0.219 327 G C 0.585 175.333 174.900 -0.252 0.000 1.119 327 G CA 0.711 45.789 45.100 -0.037 0.000 0.766 327 G HN 0.763 nan 8.290 nan 0.000 0.552 328 G N -0.879 107.917 108.800 -0.006 0.000 2.643 328 G HA2 0.524 4.484 3.960 0.000 0.000 0.305 328 G HA3 0.524 4.484 3.960 0.000 0.000 0.305 328 G C -1.936 173.073 174.900 0.182 0.000 1.387 328 G CA -0.703 44.392 45.100 -0.009 0.000 0.982 328 G HN 0.176 nan 8.290 nan 0.000 0.501 329 F N 1.759 121.693 119.950 -0.027 0.000 2.605 329 F HA 0.740 5.267 4.527 0.000 0.000 0.320 329 F C -0.935 174.832 175.800 -0.054 0.000 1.159 329 F CA -0.738 57.232 58.000 -0.051 0.000 0.999 329 F CB 2.076 41.079 39.000 0.004 0.000 1.258 329 F HN 0.502 nan 8.300 nan 0.000 0.464 330 T N 5.125 119.327 114.554 -0.588 0.000 2.956 330 T HA 0.659 5.009 4.350 0.000 0.000 0.312 330 T C -1.671 172.682 174.700 -0.577 0.000 1.151 330 T CA -0.697 61.033 62.100 -0.616 0.000 1.024 330 T CB 2.026 70.737 68.868 -0.262 0.000 1.140 330 T HN 0.410 nan 8.240 nan 0.000 0.473 331 V N 3.496 123.147 119.914 -0.440 0.000 2.482 331 V HA 0.388 4.508 4.120 0.000 0.000 0.295 331 V C -0.345 175.777 176.094 0.046 0.000 1.026 331 V CA -0.967 61.264 62.300 -0.115 0.000 0.856 331 V CB 1.788 33.628 31.823 0.030 0.000 1.001 331 V HN 0.753 nan 8.190 nan 0.000 0.424 332 Q N 2.623 122.501 119.800 0.128 0.000 2.396 332 Q HA 0.255 4.595 4.340 0.000 0.000 0.221 332 Q C 0.370 176.492 176.000 0.203 0.000 1.025 332 Q CA -0.250 55.633 55.803 0.133 0.000 0.946 332 Q CB 0.691 29.503 28.738 0.124 0.000 1.224 332 Q HN 0.959 nan 8.270 nan 0.000 0.539 333 N N -0.699 118.065 118.700 0.107 0.000 2.229 333 N HA -0.127 4.613 4.740 0.000 0.000 0.242 333 N C 0.729 176.052 175.510 -0.312 0.000 1.327 333 N CA 0.165 53.243 53.050 0.047 0.000 0.896 333 N CB 0.310 38.822 38.487 0.040 0.000 1.129 333 N HN 0.700 nan 8.380 nan 0.000 0.490 334 E N -1.184 118.756 120.200 -0.433 0.000 2.106 334 E HA -0.136 4.214 4.350 0.000 0.000 0.192 334 E C 1.723 178.187 176.600 -0.227 0.000 0.984 334 E CA 1.051 57.062 56.400 -0.649 0.000 0.806 334 E CB -0.391 29.236 29.700 -0.122 0.000 0.750 334 E HN 0.662 nan 8.360 nan 0.000 0.458 335 A N 0.916 123.673 122.820 -0.104 0.000 2.019 335 A HA -0.125 4.195 4.320 0.000 0.000 0.219 335 A C 1.690 179.249 177.584 -0.042 0.000 1.164 335 A CA 1.200 53.206 52.037 -0.051 0.000 0.644 335 A CB -0.239 18.750 19.000 -0.018 0.000 0.805 335 A HN 0.240 nan 8.150 nan 0.000 0.449 336 N N -0.427 118.259 118.700 -0.023 0.000 2.279 336 N HA 0.091 4.831 4.740 0.000 0.000 0.226 336 N C -0.526 175.093 175.510 0.182 0.000 1.126 336 N CA 0.092 53.194 53.050 0.087 0.000 0.846 336 N CB 0.251 38.816 38.487 0.131 0.000 1.050 336 N HN 0.413 nan 8.380 nan 0.000 0.502 337 K N 0.055 120.480 120.400 0.043 0.000 3.020 337 K HA -0.238 4.082 4.320 0.000 0.000 0.266 337 K C -0.860 176.049 176.600 0.514 0.000 1.067 337 K CA 0.381 56.811 56.287 0.238 0.000 0.780 337 K CB -1.663 30.926 32.500 0.147 0.000 1.220 337 K HN 0.275 nan 8.250 nan 0.000 0.483 338 Y N -1.766 118.811 120.300 0.461 0.000 3.589 338 Y HA -0.300 4.250 4.550 0.000 0.000 0.218 338 Y C 0.791 177.060 175.900 0.616 0.000 1.234 338 Y CA 1.262 59.628 58.100 0.444 0.000 1.576 338 Y CB -2.330 36.330 38.460 0.333 0.000 1.487 338 Y HN 0.459 nan 8.280 nan 0.000 0.616 339 Q N 0.945 121.083 119.800 0.565 0.000 2.283 339 Q HA 0.216 4.556 4.340 0.000 0.000 0.301 339 Q C 0.457 176.499 176.000 0.070 0.000 1.063 339 Q CA 0.068 56.063 55.803 0.320 0.000 0.952 339 Q CB 0.465 29.271 28.738 0.113 0.000 1.166 339 Q HN 0.599 nan 8.270 nan 0.000 0.381 340 I N 2.280 122.704 120.570 -0.243 0.000 2.713 340 I HA 0.299 4.469 4.170 0.000 0.000 0.300 340 I C -0.684 175.219 176.117 -0.357 0.000 1.009 340 I CA 0.015 60.956 61.300 -0.598 0.000 1.305 340 I CB 1.424 38.555 38.000 -1.448 0.000 1.430 340 I HN 0.573 nan 8.210 nan 0.000 0.546 341 S N 5.823 121.352 115.700 -0.286 0.000 2.603 341 S HA 0.636 5.106 4.470 0.000 0.000 0.274 341 S C -1.192 173.347 174.600 -0.101 0.000 1.168 341 S CA -0.522 57.572 58.200 -0.177 0.000 0.963 341 S CB 1.159 64.276 63.200 -0.138 0.000 1.078 341 S HN 0.641 nan 8.310 nan 0.000 0.477 342 V N 2.349 122.198 119.914 -0.108 0.000 3.114 342 V HA 0.983 5.103 4.120 0.000 0.000 0.308 342 V C -0.972 175.131 176.094 0.015 0.000 1.168 342 V CA -0.905 61.352 62.300 -0.072 0.000 1.015 342 V CB 1.744 33.341 31.823 -0.377 0.000 1.050 342 V HN 1.064 nan 8.190 nan 0.000 0.433 343 N N -0.204 118.584 118.700 0.148 0.000 3.308 343 N HA 0.407 5.147 4.740 0.000 0.000 0.276 343 N C -1.135 174.534 175.510 0.265 0.000 1.533 343 N CA -0.582 52.582 53.050 0.190 0.000 0.878 343 N CB 0.691 39.225 38.487 0.078 0.000 1.566 343 N HN 0.862 nan 8.380 nan 0.000 0.546 344 K N -1.035 119.475 120.400 0.184 0.000 3.653 344 K HA -0.274 4.046 4.320 0.000 0.000 0.275 344 K C -1.311 175.375 176.600 0.144 0.000 0.962 344 K CA 0.405 56.770 56.287 0.129 0.000 0.773 344 K CB -1.735 30.786 32.500 0.036 0.000 1.463 344 K HN 0.529 nan 8.250 nan 0.000 0.450 345 Y N 2.126 122.464 120.300 0.064 0.000 2.301 345 Y HA 0.369 4.919 4.550 0.000 0.000 0.328 345 Y C 0.382 176.222 175.900 -0.098 0.000 1.242 345 Y CA -0.204 57.827 58.100 -0.116 0.000 1.323 345 Y CB 0.866 39.301 38.460 -0.043 0.000 1.266 345 Y HN 0.389 nan 8.280 nan 0.000 0.527 346 R N 3.070 122.663 120.500 -1.510 0.000 2.728 346 R HA 0.688 5.028 4.340 0.000 0.000 0.259 346 R C -1.238 174.412 176.300 -1.083 0.000 1.057 346 R CA -0.367 55.068 56.100 -1.108 0.000 0.908 346 R CB 0.951 30.974 30.300 -0.460 0.000 1.259 346 R HN 1.227 nan 8.270 nan 0.000 0.472 347 G N 0.099 108.503 108.800 -0.661 0.000 2.350 347 G HA2 0.200 4.160 3.960 0.000 0.000 0.276 347 G HA3 0.200 4.160 3.960 0.000 0.000 0.276 347 G C -0.166 174.645 174.900 -0.147 0.000 1.313 347 G CA -0.178 44.712 45.100 -0.349 0.000 0.903 347 G HN 0.909 nan 8.290 nan 0.000 0.490 348 T N -2.148 112.315 114.554 -0.151 0.000 3.043 348 T HA 0.590 4.940 4.350 0.000 0.000 0.272 348 T C 1.991 176.581 174.700 -0.184 0.000 0.990 348 T CA 1.409 63.426 62.100 -0.138 0.000 0.897 348 T CB 0.893 69.636 68.868 -0.209 0.000 1.111 348 T HN 1.473 nan 8.240 nan 0.000 0.529 349 A N 1.914 124.624 122.820 -0.184 0.000 1.843 349 A HA 0.660 4.980 4.320 0.000 0.000 0.213 349 A C 1.455 179.183 177.584 0.241 0.000 1.202 349 A CA 0.866 52.773 52.037 -0.217 0.000 0.607 349 A CB -0.819 17.866 19.000 -0.525 0.000 0.847 349 A HN 1.388 nan 8.150 nan 0.000 0.445 350 G N -1.370 107.667 108.800 0.395 0.000 2.351 350 G HA2 0.086 4.046 3.960 0.000 0.000 0.472 350 G HA3 0.086 4.046 3.960 0.000 0.000 0.472 350 G C -0.707 174.289 174.900 0.161 0.000 1.570 350 G CA -0.183 45.108 45.100 0.318 0.000 0.921 350 G HN 0.450 nan 8.290 nan 0.000 0.674 351 N N 1.028 119.485 118.700 -0.405 0.000 2.971 351 N HA 0.363 5.103 4.740 0.000 0.000 0.294 351 N C 1.666 177.103 175.510 -0.121 0.000 1.210 351 N CA 0.435 53.101 53.050 -0.640 0.000 1.157 351 N CB 0.158 38.085 38.487 -0.934 0.000 1.450 351 N HN 0.763 nan 8.380 nan 0.000 0.527 352 A N 2.958 125.793 122.820 0.025 0.000 1.929 352 A HA -0.077 4.243 4.320 0.000 0.000 0.216 352 A C 1.976 179.534 177.584 -0.043 0.000 1.176 352 A CA 0.755 52.682 52.037 -0.183 0.000 0.628 352 A CB -0.203 18.291 19.000 -0.844 0.000 0.816 352 A HN 0.611 nan 8.150 nan 0.000 0.444 353 L N -1.620 119.652 121.223 0.082 0.000 2.141 353 L HA -0.106 4.234 4.340 0.000 0.000 0.209 353 L C 2.617 179.501 176.870 0.024 0.000 1.094 353 L CA 1.320 56.218 54.840 0.096 0.000 0.763 353 L CB -0.438 41.574 42.059 -0.079 0.000 0.908 353 L HN 0.420 nan 8.230 nan 0.000 0.437 354 M N -1.386 118.233 119.600 0.032 0.000 2.545 354 M HA -0.003 4.477 4.480 0.000 0.000 0.264 354 M C 0.937 177.225 176.300 -0.020 0.000 1.155 354 M CA 0.794 56.099 55.300 0.009 0.000 1.162 354 M CB 0.207 32.852 32.600 0.076 0.000 1.330 354 M HN 0.030 nan 8.290 nan 0.000 0.479 355 D N 0.035 120.412 120.400 -0.038 0.000 2.392 355 D HA 0.277 4.917 4.640 0.000 0.000 0.206 355 D C 0.945 177.206 176.300 -0.066 0.000 1.046 355 D CA 0.830 54.800 54.000 -0.050 0.000 0.865 355 D CB 0.611 41.377 40.800 -0.056 0.000 0.969 355 D HN 0.358 nan 8.370 nan 0.000 0.509 356 G N 0.845 109.596 108.800 -0.082 0.000 2.698 356 G HA2 0.019 3.979 3.960 0.000 0.000 0.225 356 G HA3 0.019 3.979 3.960 0.000 0.000 0.225 356 G C -0.034 174.811 174.900 -0.092 0.000 1.345 356 G CA -0.496 44.540 45.100 -0.107 0.000 0.871 356 G HN 0.450 nan 8.290 nan 0.000 0.540 357 A N -0.102 122.661 122.820 -0.095 0.000 2.492 357 A HA 0.610 4.930 4.320 0.000 0.000 0.254 357 A C 1.766 179.321 177.584 -0.048 0.000 1.091 357 A CA 1.259 53.251 52.037 -0.075 0.000 0.768 357 A CB 0.208 19.157 19.000 -0.086 0.000 1.028 357 A HN 2.353 nan 8.150 nan 0.000 0.498 358 S N 2.087 117.773 115.700 -0.023 0.000 2.423 358 S HA -0.195 4.275 4.470 0.000 0.000 0.231 358 S C 1.312 175.909 174.600 -0.005 0.000 1.014 358 S CA 1.385 59.582 58.200 -0.004 0.000 0.965 358 S CB -0.346 62.870 63.200 0.025 0.000 0.785 358 S HN 0.786 nan 8.310 nan 0.000 0.495 359 Q N 0.852 120.647 119.800 -0.009 0.000 2.378 359 Q HA 0.331 4.671 4.340 0.000 0.000 0.205 359 Q C 0.360 176.347 176.000 -0.022 0.000 0.954 359 Q CA 0.398 56.195 55.803 -0.009 0.000 0.901 359 Q CB -0.322 28.412 28.738 -0.007 0.000 0.981 359 Q HN 0.544 nan 8.270 nan 0.000 0.483 360 L N 0.318 121.519 121.223 -0.036 0.000 2.399 360 L HA 0.372 4.712 4.340 0.000 0.000 0.266 360 L C -0.250 176.597 176.870 -0.037 0.000 1.114 360 L CA -0.769 54.044 54.840 -0.045 0.000 0.804 360 L CB 0.699 42.717 42.059 -0.068 0.000 1.146 360 L HN 0.141 nan 8.230 nan 0.000 0.451 361 M N 0.337 119.915 119.600 -0.037 0.000 2.664 361 M HA 0.577 5.057 4.480 0.000 0.000 0.314 361 M C 0.570 176.849 176.300 -0.034 0.000 1.200 361 M CA 0.053 55.335 55.300 -0.030 0.000 0.916 361 M CB 1.629 34.215 32.600 -0.023 0.000 1.717 361 M HN 0.739 nan 8.290 nan 0.000 0.470 362 G N 1.595 110.379 108.800 -0.028 0.000 2.627 362 G HA2 -0.318 3.642 3.960 0.000 0.000 0.312 362 G HA3 -0.318 3.642 3.960 0.000 0.000 0.312 362 G C 0.733 175.612 174.900 -0.035 0.000 1.299 362 G CA 0.829 45.913 45.100 -0.027 0.000 0.989 362 G HN 0.966 nan 8.290 nan 0.000 0.547 363 E N 0.913 121.093 120.200 -0.034 0.000 2.333 363 E HA -0.151 4.199 4.350 0.000 0.000 0.198 363 E C 1.914 178.479 176.600 -0.058 0.000 1.007 363 E CA 1.459 57.834 56.400 -0.040 0.000 0.845 363 E CB -0.264 29.417 29.700 -0.032 0.000 0.766 363 E HN 0.452 nan 8.360 nan 0.000 0.507 364 N N 1.532 120.195 118.700 -0.061 0.000 2.142 364 N HA -0.152 4.588 4.740 0.000 0.000 0.186 364 N C 1.829 177.283 175.510 -0.093 0.000 1.023 364 N CA 1.381 54.382 53.050 -0.082 0.000 0.852 364 N CB -0.422 38.021 38.487 -0.074 0.000 0.998 364 N HN 0.322 nan 8.380 nan 0.000 0.424 365 R N 0.664 121.118 120.500 -0.076 0.000 2.061 365 R HA -0.102 4.238 4.340 0.000 0.000 0.230 365 R C 2.103 178.349 176.300 -0.090 0.000 1.140 365 R CA 2.150 58.201 56.100 -0.080 0.000 0.940 365 R CB -0.711 29.554 30.300 -0.059 0.000 0.839 365 R HN 0.340 nan 8.270 nan 0.000 0.429 366 T N -0.036 114.474 114.554 -0.072 0.000 2.802 366 T HA -0.253 4.097 4.350 0.000 0.000 0.269 366 T C 1.866 176.514 174.700 -0.087 0.000 1.062 366 T CA 1.837 63.895 62.100 -0.071 0.000 1.133 366 T CB -0.503 68.335 68.868 -0.050 0.000 0.852 366 T HN 0.587 nan 8.240 nan 0.000 0.485 367 M N 1.505 121.047 119.600 -0.097 0.000 2.618 367 M HA 0.208 4.688 4.480 0.000 0.000 0.240 367 M C 1.545 177.756 176.300 -0.149 0.000 1.123 367 M CA 1.177 56.412 55.300 -0.108 0.000 1.060 367 M CB -0.443 32.090 32.600 -0.112 0.000 1.535 367 M HN 0.272 nan 8.290 nan 0.000 0.507 368 T N -1.721 112.726 114.554 -0.177 0.000 3.176 368 T HA 0.431 4.781 4.350 0.000 0.000 0.263 368 T C 0.363 174.841 174.700 -0.370 0.000 1.021 368 T CA -0.494 61.459 62.100 -0.245 0.000 0.905 368 T CB -0.332 68.415 68.868 -0.201 0.000 1.057 368 T HN 0.373 nan 8.240 nan 0.000 0.558 369 I N 2.359 122.764 120.570 -0.274 0.000 2.496 369 I HA 0.195 4.365 4.170 0.000 0.000 0.285 369 I C 1.403 177.333 176.117 -0.312 0.000 1.080 369 I CA -0.568 60.589 61.300 -0.239 0.000 1.404 369 I CB 0.835 38.759 38.000 -0.127 0.000 1.403 369 I HN 0.290 nan 8.210 nan 0.000 0.539 370 H N 3.353 122.400 119.070 -0.037 0.000 2.553 370 H HA 0.065 4.621 4.556 0.000 0.000 0.276 370 H C 0.603 175.840 175.328 -0.152 0.000 0.979 370 H CA 0.092 56.101 56.048 -0.064 0.000 1.268 370 H CB 0.064 29.795 29.762 -0.051 0.000 1.450 370 H HN 0.497 nan 8.280 nan 0.000 0.527 371 N N 0.952 119.615 118.700 -0.061 0.000 2.365 371 N HA -0.028 4.712 4.740 0.000 0.000 0.265 371 N C 1.257 176.683 175.510 -0.140 0.000 1.288 371 N CA 1.388 54.360 53.050 -0.130 0.000 0.869 371 N CB 0.192 38.620 38.487 -0.099 0.000 1.071 371 N HN 0.612 nan 8.380 nan 0.000 0.480 372 G N 2.825 111.508 108.800 -0.194 0.000 2.217 372 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 372 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 372 G C 0.343 175.059 174.900 -0.307 0.000 0.990 372 G CA 0.250 45.217 45.100 -0.221 0.000 0.627 372 G HN 0.527 nan 8.290 nan 0.000 0.522 373 M N 0.157 119.642 119.600 -0.192 0.000 2.167 373 M HA 0.573 5.053 4.480 0.000 0.000 0.300 373 M C 0.715 176.998 176.300 -0.028 0.000 1.171 373 M CA -0.194 55.043 55.300 -0.104 0.000 1.171 373 M CB -0.456 32.216 32.600 0.121 0.000 1.396 373 M HN 0.026 nan 8.290 nan 0.000 0.466 374 F N -0.331 119.819 119.950 0.334 0.000 2.457 374 F HA 0.446 4.973 4.527 0.000 0.000 0.330 374 F C -0.010 176.076 175.800 0.476 0.000 1.069 374 F CA -0.667 57.591 58.000 0.430 0.000 1.009 374 F CB 0.514 39.688 39.000 0.291 0.000 1.276 374 F HN 0.276 nan 8.300 nan 0.000 0.492 375 F N 0.882 121.156 119.950 0.541 0.000 2.396 375 F HA 0.485 5.012 4.527 0.000 0.000 0.343 375 F C -0.095 175.902 175.800 0.328 0.000 1.104 375 F CA -0.091 57.957 58.000 0.080 0.000 1.161 375 F CB 0.617 39.561 39.000 -0.094 0.000 1.146 375 F HN 0.238 nan 8.300 nan 0.000 0.522 376 S N 2.667 118.138 115.700 -0.381 0.000 2.521 376 S HA 0.611 5.081 4.470 0.000 0.000 0.295 376 S C -0.605 173.934 174.600 -0.101 0.000 1.098 376 S CA -0.813 57.404 58.200 0.028 0.000 0.999 376 S CB 1.700 65.018 63.200 0.196 0.000 1.034 376 S HN 0.730 nan 8.310 nan 0.000 0.483 377 T N -0.513 114.148 114.554 0.179 0.000 2.908 377 T HA 0.439 4.789 4.350 0.000 0.000 0.290 377 T C 0.736 175.521 174.700 0.142 0.000 1.034 377 T CA -0.909 61.272 62.100 0.135 0.000 1.010 377 T CB 0.566 69.591 68.868 0.262 0.000 1.068 377 T HN 0.644 nan 8.240 nan 0.000 0.481 378 Y N 0.992 121.377 120.300 0.142 0.000 2.639 378 Y HA -0.025 4.525 4.550 0.000 0.000 0.289 378 Y C 1.240 177.193 175.900 0.088 0.000 1.155 378 Y CA 1.280 59.441 58.100 0.101 0.000 1.379 378 Y CB -0.687 37.832 38.460 0.098 0.000 0.967 378 Y HN 0.704 nan 8.280 nan 0.000 0.569 379 D N -0.304 119.989 120.400 -0.178 0.000 2.433 379 D HA 0.132 4.772 4.640 0.000 0.000 0.211 379 D C -0.057 176.212 176.300 -0.051 0.000 1.114 379 D CA -0.185 53.748 54.000 -0.112 0.000 0.837 379 D CB 0.049 40.699 40.800 -0.250 0.000 0.984 379 D HN 0.269 nan 8.370 nan 0.000 0.505 380 R N 1.208 121.702 120.500 -0.010 0.000 2.575 380 R HA 0.239 4.579 4.340 0.000 0.000 0.292 380 R C -2.015 174.276 176.300 -0.015 0.000 1.246 380 R CA -0.466 55.578 56.100 -0.093 0.000 0.973 380 R CB 0.723 30.887 30.300 -0.228 0.000 1.187 380 R HN -0.155 nan 8.270 nan 0.000 0.478 381 D N 2.173 122.552 120.400 -0.035 0.000 2.380 381 D HA 0.227 4.867 4.640 0.000 0.000 0.230 381 D C -0.458 175.848 176.300 0.011 0.000 1.154 381 D CA -0.061 53.947 54.000 0.012 0.000 0.859 381 D CB 0.811 41.606 40.800 -0.008 0.000 1.045 381 D HN 0.448 nan 8.370 nan 0.000 0.495 382 N N 2.935 121.690 118.700 0.092 0.000 2.241 382 N HA 0.084 4.824 4.740 0.000 0.000 0.238 382 N C -0.796 174.872 175.510 0.263 0.000 1.244 382 N CA -0.311 52.815 53.050 0.127 0.000 0.880 382 N CB 0.347 38.925 38.487 0.151 0.000 1.179 382 N HN 0.575 nan 8.380 nan 0.000 0.513 383 D N -1.090 119.460 120.400 0.250 0.000 2.384 383 D HA 0.211 4.851 4.640 0.000 0.000 0.244 383 D C 1.397 177.867 176.300 0.284 0.000 1.251 383 D CA -0.404 53.781 54.000 0.307 0.000 0.961 383 D CB 0.394 41.388 40.800 0.323 0.000 1.116 383 D HN -0.030 nan 8.370 nan 0.000 0.484 384 G N -1.421 107.541 108.800 0.271 0.000 3.383 384 G HA2 -0.023 3.937 3.960 0.000 0.000 0.251 384 G HA3 -0.023 3.937 3.960 0.000 0.000 0.251 384 G C -0.685 174.372 174.900 0.261 0.000 1.203 384 G CA -0.639 44.595 45.100 0.223 0.000 0.852 384 G HN 0.440 nan 8.290 nan 0.000 0.531 385 W N 2.256 123.592 121.300 0.060 0.000 1.978 385 W HA 0.493 5.153 4.660 0.000 0.000 0.373 385 W C -0.206 176.326 176.519 0.021 0.000 0.813 385 W CA -2.232 55.129 57.345 0.028 0.000 1.571 385 W CB -0.519 28.947 29.460 0.010 0.000 1.746 385 W HN -0.146 nan 8.180 nan 0.000 0.302 386 L N 5.292 126.671 121.223 0.260 0.000 2.678 386 L HA 0.106 4.446 4.340 0.000 0.000 0.276 386 L C 0.860 177.735 176.870 0.008 0.000 1.142 386 L CA 0.831 55.730 54.840 0.098 0.000 0.961 386 L CB -0.471 41.646 42.059 0.097 0.000 1.291 386 L HN 0.168 nan 8.230 nan 0.000 0.476 387 T N 0.001 114.479 114.554 -0.127 0.000 2.957 387 T HA 0.203 4.553 4.350 0.000 0.000 0.336 387 T C 0.607 175.191 174.700 -0.192 0.000 1.462 387 T CA -0.077 61.904 62.100 -0.198 0.000 1.073 387 T CB 1.591 70.211 68.868 -0.413 0.000 1.319 387 T HN 0.511 nan 8.240 nan 0.000 0.485 388 S N 1.771 117.385 115.700 -0.143 0.000 2.528 388 S HA 0.144 4.614 4.470 0.000 0.000 0.219 388 S C 0.480 174.999 174.600 -0.135 0.000 0.985 388 S CA 0.060 58.190 58.200 -0.117 0.000 0.914 388 S CB -0.133 63.021 63.200 -0.076 0.000 0.776 388 S HN 0.719 nan 8.310 nan 0.000 0.526 389 D N 3.906 124.199 120.400 -0.179 0.000 2.346 389 D HA 0.195 4.835 4.640 0.000 0.000 0.260 389 D C -1.102 175.077 176.300 -0.202 0.000 1.252 389 D CA -2.208 51.689 54.000 -0.172 0.000 0.895 389 D CB 1.372 42.061 40.800 -0.184 0.000 1.097 389 D HN 0.084 nan 8.370 nan 0.000 0.489 390 P HA -0.153 nan 4.420 nan 0.000 0.221 390 P C 0.901 178.118 177.300 -0.140 0.000 1.145 390 P CA 0.847 63.874 63.100 -0.122 0.000 0.795 390 P CB 0.359 32.016 31.700 -0.072 0.000 0.775 391 R N 0.116 120.525 120.500 -0.152 0.000 2.193 391 R HA 0.075 4.415 4.340 0.000 0.000 0.213 391 R C 0.949 177.106 176.300 -0.239 0.000 1.055 391 R CA 0.570 56.576 56.100 -0.157 0.000 0.995 391 R CB -0.071 30.165 30.300 -0.106 0.000 0.893 391 R HN 0.255 nan 8.270 nan 0.000 0.459 392 K N 2.151 122.317 120.400 -0.390 0.000 2.265 392 K HA 0.163 4.483 4.320 0.000 0.000 0.242 392 K C -0.609 175.408 176.600 -0.973 0.000 1.137 392 K CA 0.081 55.877 56.287 -0.819 0.000 1.082 392 K CB 0.768 32.626 32.500 -1.070 0.000 1.731 392 K HN 0.091 nan 8.250 nan 0.000 0.392 393 Q N 0.529 120.099 119.800 -0.383 0.000 2.289 393 Q HA 0.187 4.527 4.340 0.000 0.000 0.270 393 Q C 0.278 176.362 176.000 0.141 0.000 1.038 393 Q CA -0.725 55.031 55.803 -0.079 0.000 0.812 393 Q CB 1.793 30.490 28.738 -0.069 0.000 1.300 393 Q HN 0.428 nan 8.270 nan 0.000 0.427 394 c N 0.466 119.198 118.600 0.221 0.000 2.398 394 c HA -0.187 4.383 4.570 0.000 0.000 0.276 394 c C 2.752 176.557 174.090 -0.475 0.000 1.222 394 c CA 1.686 57.928 56.329 -0.144 0.000 1.746 394 c CB -0.500 41.784 42.510 -0.377 0.000 2.039 394 c HN 1.006 nan 8.230 nan 0.000 0.470 395 S N 0.176 115.670 115.700 -0.344 0.000 2.353 395 S HA -0.208 4.262 4.470 0.000 0.000 0.222 395 S C 1.947 176.588 174.600 0.069 0.000 1.035 395 S CA 1.651 59.815 58.200 -0.060 0.000 1.025 395 S CB -0.258 63.050 63.200 0.180 0.000 0.902 395 S HN 0.641 nan 8.310 nan 0.000 0.440 396 K N 0.493 120.936 120.400 0.072 0.000 2.032 396 K HA -0.125 4.195 4.320 0.000 0.000 0.209 396 K C 2.297 178.905 176.600 0.013 0.000 1.048 396 K CA 1.803 58.121 56.287 0.052 0.000 0.927 396 K CB -0.241 32.243 32.500 -0.027 0.000 0.712 396 K HN 0.540 nan 8.250 nan 0.000 0.441 397 E N 0.418 120.598 120.200 -0.033 0.000 2.072 397 E HA -0.126 4.224 4.350 0.000 0.000 0.190 397 E C 1.056 177.778 176.600 0.203 0.000 0.982 397 E CA 0.839 57.266 56.400 0.045 0.000 0.803 397 E CB 0.092 29.835 29.700 0.072 0.000 0.755 397 E HN 0.257 nan 8.360 nan 0.000 0.453 398 D N -1.111 119.350 120.400 0.101 0.000 2.340 398 D HA 0.116 4.756 4.640 0.000 0.000 0.217 398 D C 0.972 177.401 176.300 0.215 0.000 1.081 398 D CA 0.737 54.840 54.000 0.172 0.000 0.842 398 D CB 1.171 42.075 40.800 0.174 0.000 0.934 398 D HN 0.292 nan 8.370 nan 0.000 0.511 399 G N -0.038 108.890 108.800 0.213 0.000 2.780 399 G HA2 -0.139 3.821 3.960 0.000 0.000 0.237 399 G HA3 -0.139 3.821 3.960 0.000 0.000 0.237 399 G C 0.661 175.721 174.900 0.267 0.000 1.965 399 G CA -0.190 45.041 45.100 0.219 0.000 1.577 399 G HN 0.549 nan 8.290 nan 0.000 0.543 400 G N 0.273 109.248 108.800 0.292 0.000 2.795 400 G HA2 0.706 4.666 3.960 0.000 0.000 0.267 400 G HA3 0.706 4.666 3.960 0.000 0.000 0.267 400 G C 0.457 175.452 174.900 0.159 0.000 1.362 400 G CA 0.388 45.678 45.100 0.317 0.000 1.048 400 G HN 1.543 nan 8.290 nan 0.000 0.547 401 G N -1.198 107.458 108.800 -0.239 0.000 2.390 401 G HA2 0.480 4.440 3.960 0.000 0.000 0.270 401 G HA3 0.480 4.440 3.960 0.000 0.000 0.270 401 G C -0.858 173.447 174.900 -0.992 0.000 1.211 401 G CA -0.305 44.188 45.100 -1.013 0.000 0.842 401 G HN 0.528 nan 8.290 nan 0.000 0.519 402 W N 2.559 122.791 121.300 -1.779 0.000 2.926 402 W HA 0.273 4.933 4.660 0.000 0.000 0.361 402 W C -1.285 174.440 176.519 -1.324 0.000 1.195 402 W CA -1.256 55.173 57.345 -1.527 0.000 1.177 402 W CB 1.089 29.715 29.460 -1.390 0.000 1.453 402 W HN 0.430 nan 8.180 nan 0.000 0.571 403 W N 4.319 124.894 121.300 -1.208 0.000 1.518 403 W HA 0.171 4.831 4.660 0.000 0.000 0.426 403 W C -0.767 175.595 176.519 -0.262 0.000 0.675 403 W CA -0.308 56.672 57.345 -0.608 0.000 1.936 403 W CB -0.968 28.141 29.460 -0.585 0.000 1.749 403 W HN 0.069 nan 8.180 nan 0.000 0.247 404 Y N 1.680 122.092 120.300 0.187 0.000 2.397 404 Y HA -0.059 4.491 4.550 0.000 0.000 0.335 404 Y C 1.361 177.404 175.900 0.239 0.000 1.213 404 Y CA 0.862 59.162 58.100 0.332 0.000 1.391 404 Y CB 0.503 39.121 38.460 0.264 0.000 1.293 404 Y HN 0.206 nan 8.280 nan 0.000 0.557 405 N N 1.692 120.604 118.700 0.354 0.000 2.683 405 N HA 0.163 4.903 4.740 0.000 0.000 0.220 405 N C -0.421 175.165 175.510 0.126 0.000 1.163 405 N CA 0.228 53.374 53.050 0.159 0.000 1.149 405 N CB 0.490 38.968 38.487 -0.015 0.000 1.495 405 N HN 0.677 nan 8.380 nan 0.000 0.550 406 R N 0.310 120.805 120.500 -0.007 0.000 2.672 406 R HA 0.346 4.686 4.340 0.000 0.000 0.228 406 R C -0.755 175.370 176.300 -0.291 0.000 1.501 406 R CA -0.230 55.767 56.100 -0.172 0.000 1.514 406 R CB -0.583 29.610 30.300 -0.179 0.000 1.489 406 R HN 0.376 nan 8.270 nan 0.000 0.747 407 c N 0.154 118.604 118.600 -0.250 0.000 2.426 407 c HA 0.387 4.957 4.570 0.000 0.000 0.436 407 c C 0.401 174.644 174.090 0.255 0.000 1.380 407 c CA 0.224 56.535 56.329 -0.029 0.000 2.446 407 c CB 0.296 42.748 42.510 -0.096 0.000 2.794 407 c HN 0.804 nan 8.230 nan 0.000 0.559 408 H N -2.182 116.969 119.070 0.134 0.000 2.948 408 H HA 0.572 5.128 4.556 0.000 0.000 0.315 408 H C -0.316 175.065 175.328 0.089 0.000 1.360 408 H CA 0.203 56.406 56.048 0.259 0.000 1.125 408 H CB 1.343 31.440 29.762 0.557 0.000 1.844 408 H HN -0.019 nan 8.280 nan 0.000 0.529 409 A N 0.493 123.593 122.820 0.467 0.000 2.140 409 A HA 0.646 4.966 4.320 0.000 0.000 0.199 409 A C 0.376 178.018 177.584 0.097 0.000 1.416 409 A CA 0.607 52.735 52.037 0.153 0.000 1.018 409 A CB 0.328 19.306 19.000 -0.037 0.000 1.117 409 A HN 0.974 nan 8.150 nan 0.000 0.480 410 A N 0.089 123.021 122.820 0.187 0.000 2.393 410 A HA 0.670 4.990 4.320 0.000 0.000 0.306 410 A C -1.007 176.293 177.584 -0.474 0.000 1.050 410 A CA -0.483 51.390 52.037 -0.274 0.000 0.724 410 A CB 0.815 19.431 19.000 -0.641 0.000 1.248 410 A HN 0.101 nan 8.150 nan 0.000 0.424 411 N N 2.461 120.770 118.700 -0.650 0.000 2.733 411 N HA 0.360 5.100 4.740 0.000 0.000 0.271 411 N C -2.464 172.600 175.510 -0.742 0.000 1.720 411 N CA -1.721 50.744 53.050 -0.976 0.000 0.803 411 N CB 1.234 39.175 38.487 -0.911 0.000 1.208 411 N HN 0.183 nan 8.380 nan 0.000 0.498 412 P HA -0.074 nan 4.420 nan 0.000 0.216 412 P C 0.105 177.162 177.300 -0.405 0.000 1.150 412 P CA 1.192 64.004 63.100 -0.479 0.000 0.843 412 P CB 0.257 31.712 31.700 -0.409 0.000 0.787 413 N N -0.961 117.456 118.700 -0.473 0.000 2.295 413 N HA 0.113 4.853 4.740 0.000 0.000 0.221 413 N C 0.997 176.465 175.510 -0.069 0.000 1.129 413 N CA 0.189 53.132 53.050 -0.178 0.000 0.836 413 N CB -0.077 38.497 38.487 0.146 0.000 1.040 413 N HN 0.093 nan 8.380 nan 0.000 0.494 414 G N 0.143 108.852 108.800 -0.153 0.000 2.516 414 G HA2 0.182 4.142 3.960 0.000 0.000 0.276 414 G HA3 0.182 4.142 3.960 0.000 0.000 0.276 414 G C 0.244 175.162 174.900 0.030 0.000 1.390 414 G CA -0.543 44.542 45.100 -0.025 0.000 1.050 414 G HN 0.092 nan 8.290 nan 0.000 0.519 415 R N -0.712 119.832 120.500 0.072 0.000 2.389 415 R HA 0.039 4.379 4.340 0.000 0.000 0.295 415 R C -1.037 175.280 176.300 0.029 0.000 1.075 415 R CA -0.344 55.773 56.100 0.029 0.000 1.005 415 R CB 0.789 31.037 30.300 -0.087 0.000 0.987 415 R HN 0.514 nan 8.270 nan 0.000 0.452 416 Y N 3.748 124.010 120.300 -0.062 0.000 2.530 416 Y HA 0.031 4.581 4.550 0.000 0.000 0.340 416 Y C -0.556 175.355 175.900 0.018 0.000 1.247 416 Y CA -0.063 58.051 58.100 0.024 0.000 1.727 416 Y CB -0.393 38.116 38.460 0.081 0.000 1.613 416 Y HN 0.399 nan 8.280 nan 0.000 0.464 417 Y N 3.855 124.028 120.300 -0.211 0.000 2.402 417 Y HA -0.046 4.504 4.550 0.000 0.000 0.333 417 Y C 0.445 176.191 175.900 -0.257 0.000 1.076 417 Y CA -0.336 57.636 58.100 -0.215 0.000 1.299 417 Y CB 0.370 38.566 38.460 -0.440 0.000 1.197 417 Y HN 0.545 nan 8.280 nan 0.000 0.517 418 W N 3.826 125.020 121.300 -0.176 0.000 2.261 418 W HA 0.362 5.022 4.660 0.000 0.000 0.323 418 W C 0.743 176.705 176.519 -0.929 0.000 1.243 418 W CA 0.675 57.756 57.345 -0.440 0.000 1.210 418 W CB 1.187 30.576 29.460 -0.118 0.000 1.149 418 W HN 0.825 nan 8.180 nan 0.000 0.562 419 G N 2.396 109.783 108.800 -2.355 0.000 2.268 419 G HA2 -0.214 3.746 3.960 0.000 0.000 0.240 419 G HA3 -0.214 3.746 3.960 0.000 0.000 0.240 419 G C 0.972 174.861 174.900 -1.685 0.000 1.010 419 G CA 0.854 44.996 45.100 -1.597 0.000 0.618 419 G HN 1.839 nan 8.290 nan 0.000 0.516 420 G N -0.661 107.095 108.800 -1.740 0.000 3.079 420 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 420 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 420 G C 0.326 174.722 174.900 -0.840 0.000 1.335 420 G CA 1.100 45.372 45.100 -1.380 0.000 0.822 420 G HN 1.550 nan 8.290 nan 0.000 0.545 421 Q N 1.406 120.927 119.800 -0.464 0.000 2.296 421 Q HA 0.615 4.955 4.340 0.000 0.000 0.262 421 Q C -0.387 175.631 176.000 0.030 0.000 0.981 421 Q CA -0.266 55.476 55.803 -0.101 0.000 0.905 421 Q CB 0.474 29.193 28.738 -0.032 0.000 1.186 421 Q HN 0.877 nan 8.270 nan 0.000 0.399 422 Y N -0.358 119.856 120.300 -0.144 0.000 2.644 422 Y HA 0.848 5.398 4.550 0.000 0.000 0.338 422 Y C -0.759 175.107 175.900 -0.058 0.000 1.119 422 Y CA -1.066 56.940 58.100 -0.157 0.000 1.060 422 Y CB 0.820 38.957 38.460 -0.538 0.000 1.294 422 Y HN 0.551 nan 8.280 nan 0.000 0.472 423 T N -2.152 112.278 114.554 -0.207 0.000 2.831 423 T HA 0.264 4.614 4.350 0.000 0.000 0.287 423 T C 0.410 174.813 174.700 -0.494 0.000 1.070 423 T CA -0.384 61.365 62.100 -0.585 0.000 1.010 423 T CB 1.090 69.671 68.868 -0.477 0.000 1.264 423 T HN 1.182 nan 8.240 nan 0.000 0.532 424 W N 1.484 122.360 121.300 -0.707 0.000 2.402 424 W HA -0.007 4.653 4.660 0.000 0.000 0.286 424 W C 0.277 176.773 176.519 -0.037 0.000 1.221 424 W CA 1.647 58.837 57.345 -0.259 0.000 1.257 424 W CB -1.185 28.109 29.460 -0.277 0.000 1.120 424 W HN 0.738 nan 8.180 nan 0.000 0.551 425 D N -0.069 119.439 120.400 -1.486 0.000 2.319 425 D HA -0.009 4.631 4.640 0.000 0.000 0.230 425 D C 1.720 177.728 176.300 -0.486 0.000 1.094 425 D CA 0.455 53.708 54.000 -1.244 0.000 0.856 425 D CB -0.543 39.350 40.800 -1.510 0.000 0.915 425 D HN 0.187 nan 8.370 nan 0.000 0.517 426 M N -0.158 119.301 119.600 -0.234 0.000 2.638 426 M HA 0.287 4.767 4.480 0.000 0.000 0.256 426 M C 0.749 177.163 176.300 0.191 0.000 1.282 426 M CA -0.063 55.249 55.300 0.021 0.000 1.155 426 M CB 0.562 33.259 32.600 0.161 0.000 1.345 426 M HN 0.047 nan 8.290 nan 0.000 0.523 427 A N 1.460 124.452 122.820 0.287 0.000 2.450 427 A HA 0.094 4.414 4.320 0.000 0.000 0.255 427 A C 1.166 178.861 177.584 0.186 0.000 1.096 427 A CA -0.043 52.227 52.037 0.389 0.000 0.778 427 A CB 0.307 19.637 19.000 0.551 0.000 1.031 427 A HN 0.425 nan 8.150 nan 0.000 0.494 428 K N 1.095 121.543 120.400 0.080 0.000 2.052 428 K HA -0.234 4.086 4.320 0.000 0.000 0.215 428 K C 0.490 176.961 176.600 -0.215 0.000 1.053 428 K CA 2.198 58.398 56.287 -0.145 0.000 0.934 428 K CB -0.198 32.118 32.500 -0.306 0.000 0.717 428 K HN 0.886 nan 8.250 nan 0.000 0.450 429 H N -1.730 117.446 119.070 0.176 0.000 2.505 429 H HA 0.180 4.736 4.556 0.000 0.000 0.286 429 H C 0.811 176.285 175.328 0.243 0.000 1.072 429 H CA 0.550 56.706 56.048 0.179 0.000 1.141 429 H CB 0.928 30.784 29.762 0.156 0.000 1.550 429 H HN 0.590 nan 8.280 nan 0.000 0.547 430 G N 2.138 111.161 108.800 0.372 0.000 2.168 430 G HA2 -0.325 3.635 3.960 0.000 0.000 0.257 430 G HA3 -0.325 3.635 3.960 0.000 0.000 0.257 430 G C 0.732 175.940 174.900 0.514 0.000 0.997 430 G CA 0.998 46.383 45.100 0.475 0.000 0.708 430 G HN 0.606 nan 8.290 nan 0.000 0.520 431 T N -2.357 112.477 114.554 0.467 0.000 2.938 431 T HA 0.553 4.903 4.350 0.000 0.000 0.285 431 T C -0.029 174.886 174.700 0.360 0.000 1.028 431 T CA 0.098 62.431 62.100 0.389 0.000 1.005 431 T CB 1.807 70.824 68.868 0.249 0.000 1.157 431 T HN 0.319 nan 8.240 nan 0.000 0.550 432 D N 0.914 121.310 120.400 -0.007 0.000 2.551 432 D HA 0.129 4.769 4.640 0.000 0.000 0.223 432 D C 0.058 176.468 176.300 0.184 0.000 1.144 432 D CA -0.617 53.216 54.000 -0.279 0.000 1.025 432 D CB -0.133 40.213 40.800 -0.757 0.000 1.085 432 D HN 0.676 nan 8.370 nan 0.000 0.506 433 D N 0.167 120.765 120.400 0.330 0.000 2.395 433 D HA 0.160 4.800 4.640 0.000 0.000 0.226 433 D C 0.916 177.338 176.300 0.204 0.000 1.146 433 D CA -0.666 53.501 54.000 0.278 0.000 0.830 433 D CB -0.054 40.934 40.800 0.314 0.000 0.958 433 D HN 0.302 nan 8.370 nan 0.000 0.501 434 G N -0.432 108.407 108.800 0.066 0.000 2.532 434 G HA2 0.360 4.320 3.960 0.000 0.000 0.291 434 G HA3 0.360 4.320 3.960 0.000 0.000 0.291 434 G C -0.201 174.658 174.900 -0.068 0.000 1.349 434 G CA -0.769 44.290 45.100 -0.069 0.000 1.038 434 G HN 0.079 nan 8.290 nan 0.000 0.518 435 V N 1.097 120.965 119.914 -0.076 0.000 2.157 435 V HA 0.137 4.257 4.120 0.000 0.000 0.241 435 V C 0.229 176.322 176.094 -0.003 0.000 1.349 435 V CA -0.065 62.186 62.300 -0.081 0.000 1.319 435 V CB -0.404 31.374 31.823 -0.075 0.000 1.421 435 V HN 0.307 nan 8.190 nan 0.000 0.501 436 V N 3.188 123.084 119.914 -0.030 0.000 2.612 436 V HA 0.455 4.575 4.120 0.000 0.000 0.301 436 V C -0.200 176.001 176.094 0.179 0.000 1.046 436 V CA -0.649 61.701 62.300 0.084 0.000 0.946 436 V CB 2.325 34.179 31.823 0.053 0.000 1.003 436 V HN 0.875 nan 8.190 nan 0.000 0.459 437 W N 5.610 126.971 121.300 0.102 0.000 2.162 437 W HA 0.298 4.958 4.660 0.000 0.000 0.292 437 W C 0.508 177.131 176.519 0.173 0.000 0.998 437 W CA -0.664 56.773 57.345 0.152 0.000 1.570 437 W CB 1.335 30.920 29.460 0.209 0.000 1.644 437 W HN 0.660 nan 8.180 nan 0.000 0.360 438 M N 1.240 120.874 119.600 0.057 0.000 2.124 438 M HA -0.355 4.125 4.480 0.000 0.000 0.253 438 M C 1.632 177.998 176.300 0.110 0.000 1.077 438 M CA 2.124 57.453 55.300 0.049 0.000 1.085 438 M CB -0.585 32.002 32.600 -0.022 0.000 1.320 438 M HN 0.251 nan 8.290 nan 0.000 0.404 439 N N -1.287 117.462 118.700 0.082 0.000 2.503 439 N HA -0.205 4.535 4.740 0.000 0.000 0.189 439 N C 1.247 177.018 175.510 0.435 0.000 1.048 439 N CA 1.269 54.449 53.050 0.216 0.000 0.905 439 N CB -0.044 38.558 38.487 0.191 0.000 0.951 439 N HN 0.543 nan 8.380 nan 0.000 0.446 440 W N 0.743 122.234 121.300 0.318 0.000 3.178 440 W HA 0.235 4.895 4.660 0.000 0.000 0.241 440 W C 0.772 177.343 176.519 0.088 0.000 1.122 440 W CA 0.520 57.988 57.345 0.206 0.000 1.595 440 W CB 0.474 30.059 29.460 0.208 0.000 0.918 440 W HN -0.309 nan 8.180 nan 0.000 0.700 441 K N 0.327 120.695 120.400 -0.053 0.000 2.564 441 K HA 0.435 4.755 4.320 0.000 0.000 0.201 441 K C 0.334 176.890 176.600 -0.075 0.000 1.086 441 K CA 0.416 56.523 56.287 -0.300 0.000 1.062 441 K CB 1.327 33.436 32.500 -0.652 0.000 0.849 441 K HN 0.096 nan 8.250 nan 0.000 0.529 442 G N 1.522 110.327 108.800 0.008 0.000 2.725 442 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 442 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 442 G C 0.395 175.274 174.900 -0.034 0.000 1.357 442 G CA -0.064 45.035 45.100 -0.000 0.000 0.866 442 G HN 0.168 nan 8.290 nan 0.000 0.548 443 S N -1.811 113.766 115.700 -0.206 0.000 2.548 443 S HA 0.166 4.636 4.470 0.000 0.000 0.215 443 S C 0.834 175.004 174.600 -0.716 0.000 0.976 443 S CA 0.924 58.868 58.200 -0.428 0.000 0.908 443 S CB 0.092 62.920 63.200 -0.621 0.000 0.781 443 S HN 0.636 nan 8.310 nan 0.000 0.519 444 W N 1.510 122.764 121.300 -0.077 0.000 2.987 444 W HA 0.548 5.208 4.660 0.000 0.000 0.441 444 W C -0.416 176.104 176.519 0.002 0.000 0.853 444 W CA -0.951 56.186 57.345 -0.346 0.000 2.222 444 W CB -0.044 29.198 29.460 -0.363 0.000 1.139 444 W HN 0.221 nan 8.180 nan 0.000 0.819 445 Y N 0.820 121.242 120.300 0.203 0.000 2.332 445 Y HA 0.372 4.922 4.550 0.000 0.000 0.325 445 Y C -0.372 175.632 175.900 0.174 0.000 1.054 445 Y CA -1.183 57.025 58.100 0.181 0.000 1.119 445 Y CB 1.549 40.027 38.460 0.030 0.000 1.168 445 Y HN -0.238 nan 8.280 nan 0.000 0.439 446 S N 7.673 123.271 115.700 -0.170 0.000 2.410 446 S HA 0.437 4.907 4.470 0.000 0.000 0.304 446 S C -0.068 174.509 174.600 -0.038 0.000 1.095 446 S CA -0.882 57.231 58.200 -0.146 0.000 1.089 446 S CB -0.072 62.950 63.200 -0.297 0.000 0.968 446 S HN 0.635 nan 8.310 nan 0.000 0.480 447 M N 3.652 123.326 119.600 0.124 0.000 2.233 447 M HA 0.050 4.530 4.480 0.000 0.000 0.307 447 M C 1.531 177.769 176.300 -0.103 0.000 1.026 447 M CA 0.511 55.907 55.300 0.161 0.000 1.109 447 M CB -0.266 32.418 32.600 0.140 0.000 1.463 447 M HN 0.842 nan 8.290 nan 0.000 0.436 448 R N 0.894 121.123 120.500 -0.452 0.000 2.140 448 R HA 0.112 4.452 4.340 0.000 0.000 0.213 448 R C -0.041 176.012 176.300 -0.413 0.000 1.059 448 R CA 1.009 56.466 56.100 -1.072 0.000 1.000 448 R CB 0.657 29.902 30.300 -1.758 0.000 0.910 448 R HN 0.567 nan 8.270 nan 0.000 0.455 449 K N 0.341 120.598 120.400 -0.237 0.000 2.464 449 K HA 0.349 4.669 4.320 0.000 0.000 0.253 449 K C -1.681 174.865 176.600 -0.089 0.000 0.933 449 K CA -1.010 55.201 56.287 -0.126 0.000 0.801 449 K CB 2.209 34.615 32.500 -0.157 0.000 1.271 449 K HN -0.072 nan 8.250 nan 0.000 0.430 450 M N 1.541 121.093 119.600 -0.080 0.000 2.322 450 M HA 0.303 4.783 4.480 0.000 0.000 0.285 450 M C -1.863 174.372 176.300 -0.108 0.000 1.119 450 M CA -0.155 55.089 55.300 -0.093 0.000 0.953 450 M CB 2.105 34.669 32.600 -0.061 0.000 1.701 450 M HN 0.600 nan 8.290 nan 0.000 0.479 451 S N 4.400 120.019 115.700 -0.135 0.000 2.556 451 S HA 0.910 5.380 4.470 0.000 0.000 0.271 451 S C -1.236 173.279 174.600 -0.142 0.000 1.135 451 S CA -0.958 57.158 58.200 -0.140 0.000 0.858 451 S CB 1.733 64.829 63.200 -0.172 0.000 1.114 451 S HN 0.802 nan 8.310 nan 0.000 0.468 452 M N 1.905 121.432 119.600 -0.122 0.000 2.151 452 M HA 0.484 4.964 4.480 0.000 0.000 0.290 452 M C -1.348 174.869 176.300 -0.138 0.000 0.965 452 M CA -0.386 54.843 55.300 -0.119 0.000 0.930 452 M CB 2.181 34.776 32.600 -0.008 0.000 1.560 452 M HN 0.660 nan 8.290 nan 0.000 0.438 453 K N 3.743 124.025 120.400 -0.198 0.000 2.259 453 K HA 0.840 5.160 4.320 0.000 0.000 0.249 453 K C -0.880 175.782 176.600 0.102 0.000 0.942 453 K CA -0.602 55.639 56.287 -0.076 0.000 0.816 453 K CB 2.455 34.799 32.500 -0.261 0.000 1.155 453 K HN 0.684 nan 8.250 nan 0.000 0.428 454 I N -2.010 118.776 120.570 0.360 0.000 2.785 454 I HA 0.708 4.878 4.170 0.000 0.000 0.302 454 I C -0.946 175.465 176.117 0.490 0.000 1.069 454 I CA -0.955 60.627 61.300 0.469 0.000 1.045 454 I CB 2.314 40.543 38.000 0.382 0.000 1.236 454 I HN 0.560 nan 8.210 nan 0.000 0.429 455 R N 3.837 124.548 120.500 0.352 0.000 2.604 455 R HA 0.478 4.818 4.340 0.000 0.000 0.261 455 R C -3.074 173.270 176.300 0.072 0.000 1.080 455 R CA -1.382 54.741 56.100 0.038 0.000 0.917 455 R CB 2.525 32.517 30.300 -0.513 0.000 1.252 455 R HN 0.410 nan 8.270 nan 0.000 0.456 456 P HA -0.039 nan 4.420 nan 0.000 0.264 456 P C -0.249 177.124 177.300 0.121 0.000 1.179 456 P CA 0.100 63.246 63.100 0.078 0.000 0.763 456 P CB 0.245 31.955 31.700 0.016 0.000 0.806 457 F N 3.488 123.468 119.950 0.050 0.000 2.053 457 F HA 0.040 4.567 4.527 0.000 0.000 0.292 457 F C 1.530 177.391 175.800 0.102 0.000 1.125 457 F CA 1.591 59.636 58.000 0.075 0.000 1.193 457 F CB -0.276 38.804 39.000 0.132 0.000 0.996 457 F HN 0.362 nan 8.300 nan 0.000 0.470 458 F N -1.160 118.590 119.950 -0.333 0.000 2.370 458 F HA 0.148 4.675 4.527 0.000 0.000 0.356 458 F C -1.511 174.172 175.800 -0.196 0.000 0.820 458 F CA -0.691 57.022 58.000 -0.477 0.000 1.018 458 F CB -0.714 37.745 39.000 -0.902 0.000 1.050 458 F HN -0.094 nan 8.300 nan 0.000 0.646 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.115 63.100 0.026 0.000 0.800 459 P CB 0.000 31.720 31.700 0.033 0.000 0.726