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 2qeq_1_B DATA FIRST_RESID 187 DATA SEQUENCE KQITVLDXXX XXXKTRRILP QIIKEAINRR LRTAVLAPTR VVAAEMAEAL DATA SEQUENCE RGLPIRYQTS XXXXXXXGNE IVDVMCHATL THRLMSPHRV PNYNLFVMDE DATA SEQUENCE AHFTDPASIA ARGYISTRVE LGEAAAIFMT ATPPGTSDPF PESNAPISDL DATA SEQUENCE QTEIPDRAWX XXYEWITEYI GKTVWFVPSV KMGNEIALCL QRAGKKVIQL DATA SEQUENCE NXXXXXXXXX XXXXXXWDFV VTTDISXXXX XFKASRVIDS RKSVKPTIIT DATA SEQUENCE EGEGRVILGE PSAVTAASAA QRRGRTGRXX XXXXDEYCYG GHTNEDDSNC DATA SEQUENCE AHWTEARIML DNINMPNGLI AQFYQPEREK VYTMDGEYRL RGEERKNFLE DATA SEQUENCE LLRTADLPVW LAYKVAAAGV SYHDRRWCFD GPRTNTILED NNEVEVITKL DATA SEQUENCE GERKILRPRW IDARVYSDHQ ALKSFKDFAS GKR 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 187 K HA 0.000 nan 4.320 nan 0.000 0.191 187 K C 0.000 176.589 176.600 -0.018 0.000 0.988 187 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 187 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 188 Q N 0.965 120.746 119.800 -0.032 0.000 2.268 188 Q HA 0.449 4.789 4.340 -0.000 0.000 0.266 188 Q C -1.261 174.680 176.000 -0.098 0.000 1.006 188 Q CA -0.631 55.143 55.803 -0.049 0.000 0.824 188 Q CB 2.695 31.408 28.738 -0.041 0.000 1.306 188 Q HN 0.343 nan 8.270 nan 0.000 0.424 189 I N 2.185 122.689 120.570 -0.111 0.000 2.778 189 I HA 0.197 4.367 4.170 -0.000 0.000 0.285 189 I C -0.709 175.288 176.117 -0.200 0.000 1.236 189 I CA -0.017 61.149 61.300 -0.225 0.000 1.089 189 I CB 0.893 38.778 38.000 -0.193 0.000 1.601 189 I HN 0.499 nan 8.210 nan 0.000 0.573 190 T N 4.177 118.623 114.554 -0.180 0.000 2.761 190 T HA 0.171 4.521 4.350 -0.000 0.000 0.287 190 T C 0.178 174.822 174.700 -0.094 0.000 0.931 190 T CA -0.092 61.948 62.100 -0.100 0.000 1.164 190 T CB 0.466 69.294 68.868 -0.067 0.000 0.876 190 T HN 0.123 nan 8.240 nan 0.000 0.534 191 V N 5.745 125.655 119.914 -0.008 0.000 2.481 191 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 191 V C 0.152 176.289 176.094 0.071 0.000 1.042 191 V CA -0.782 61.563 62.300 0.077 0.000 0.928 191 V CB 1.356 33.266 31.823 0.146 0.000 0.986 191 V HN 0.731 nan 8.190 nan 0.000 0.462 192 L N 4.366 125.644 121.223 0.092 0.000 2.377 192 L HA 0.473 4.813 4.340 -0.000 0.000 0.270 192 L C -0.343 176.572 176.870 0.075 0.000 0.991 192 L CA -0.583 54.298 54.840 0.070 0.000 0.851 192 L CB 1.627 43.721 42.059 0.058 0.000 1.218 192 L HN 0.617 nan 8.230 nan 0.000 0.420 201 T N 1.722 116.288 114.554 0.019 0.000 2.674 201 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 201 T C 1.760 176.468 174.700 0.013 0.000 1.039 201 T CA 1.197 63.305 62.100 0.014 0.000 1.150 201 T CB -0.044 68.828 68.868 0.006 0.000 0.864 201 T HN 0.000 nan 8.240 nan 0.000 0.427 202 R N 0.606 121.113 120.500 0.011 0.000 2.057 202 R HA 0.229 4.569 4.340 -0.000 0.000 0.229 202 R C 2.438 178.746 176.300 0.012 0.000 1.136 202 R CA 1.464 57.569 56.100 0.009 0.000 0.952 202 R CB -0.313 29.991 30.300 0.007 0.000 0.848 202 R HN 0.260 nan 8.270 nan 0.000 0.430 203 R N -1.307 119.200 120.500 0.013 0.000 2.225 203 R HA 0.265 4.605 4.340 -0.000 0.000 0.194 203 R C 2.051 178.359 176.300 0.014 0.000 0.949 203 R CA 0.206 56.313 56.100 0.012 0.000 1.088 203 R CB 0.172 30.478 30.300 0.011 0.000 1.106 203 R HN 0.038 nan 8.270 nan 0.000 0.566 204 I N 0.085 120.665 120.570 0.017 0.000 2.339 204 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 204 I C 1.881 178.010 176.117 0.020 0.000 1.096 204 I CA 0.725 62.036 61.300 0.018 0.000 1.408 204 I CB -0.249 37.764 38.000 0.021 0.000 1.092 204 I HN 0.024 nan 8.210 nan 0.000 0.423 205 L N 1.618 122.854 121.223 0.023 0.000 1.944 205 L HA -0.169 4.171 4.340 -0.000 0.000 0.218 205 L C -0.437 176.447 176.870 0.024 0.000 1.075 205 L CA 2.469 57.325 54.840 0.026 0.000 0.767 205 L CB -1.506 40.570 42.059 0.028 0.000 0.890 205 L HN 0.169 nan 8.230 nan 0.000 0.434 206 P HA -0.201 nan 4.420 nan 0.000 0.226 206 P C 1.172 178.483 177.300 0.018 0.000 1.146 206 P CA 1.224 64.338 63.100 0.024 0.000 0.773 206 P CB 0.070 31.784 31.700 0.024 0.000 0.772 207 Q N -0.520 119.290 119.800 0.016 0.000 2.212 207 Q HA 0.046 4.386 4.340 -0.000 0.000 0.199 207 Q C 2.131 178.137 176.000 0.011 0.000 0.950 207 Q CA 0.847 56.657 55.803 0.013 0.000 0.863 207 Q CB -0.719 28.026 28.738 0.012 0.000 0.944 207 Q HN 0.197 nan 8.270 nan 0.000 0.465 208 I N -0.585 119.993 120.570 0.013 0.000 2.193 208 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 208 I C 1.774 177.895 176.117 0.007 0.000 1.084 208 I CA 0.869 62.175 61.300 0.010 0.000 1.365 208 I CB -0.141 37.867 38.000 0.013 0.000 1.064 208 I HN 0.172 nan 8.210 nan 0.000 0.410 209 I N 0.712 121.288 120.570 0.011 0.000 2.208 209 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 209 I C 2.589 178.710 176.117 0.007 0.000 1.097 209 I CA 1.454 62.759 61.300 0.008 0.000 1.363 209 I CB -0.392 37.618 38.000 0.016 0.000 1.051 209 I HN 0.196 nan 8.210 nan 0.000 0.413 210 K N 0.865 121.270 120.400 0.009 0.000 2.044 210 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 210 K C 2.143 178.745 176.600 0.004 0.000 1.049 210 K CA 1.859 58.150 56.287 0.007 0.000 0.927 210 K CB -0.138 32.367 32.500 0.009 0.000 0.713 210 K HN 0.306 nan 8.250 nan 0.000 0.443 211 E N -0.384 119.818 120.200 0.003 0.000 2.107 211 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 211 E C 1.817 178.417 176.600 -0.001 0.000 0.982 211 E CA 0.761 57.162 56.400 0.001 0.000 0.809 211 E CB -0.017 29.684 29.700 0.001 0.000 0.756 211 E HN 0.448 nan 8.360 nan 0.000 0.459 212 A N 1.259 124.078 122.820 -0.002 0.000 1.908 212 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 212 A C 2.122 179.703 177.584 -0.006 0.000 1.181 212 A CA 1.189 53.223 52.037 -0.006 0.000 0.627 212 A CB -0.616 18.378 19.000 -0.010 0.000 0.818 212 A HN 0.251 nan 8.150 nan 0.000 0.445 213 I N -0.203 120.365 120.570 -0.004 0.000 2.226 213 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 213 I C 2.106 178.220 176.117 -0.004 0.000 1.100 213 I CA 1.706 63.004 61.300 -0.004 0.000 1.374 213 I CB -0.534 37.464 38.000 -0.003 0.000 1.057 213 I HN 0.339 nan 8.210 nan 0.000 0.413 214 N N 0.630 119.329 118.700 -0.003 0.000 2.244 214 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 214 N C 1.645 177.153 175.510 -0.003 0.000 1.016 214 N CA 0.841 53.890 53.050 -0.002 0.000 0.866 214 N CB -0.088 38.399 38.487 -0.001 0.000 0.980 214 N HN 0.220 nan 8.380 nan 0.000 0.430 215 R N 0.477 120.975 120.500 -0.004 0.000 2.313 215 R HA 0.211 4.551 4.340 -0.000 0.000 0.199 215 R C -0.057 176.240 176.300 -0.005 0.000 0.958 215 R CA 0.097 56.195 56.100 -0.004 0.000 1.047 215 R CB 0.130 30.427 30.300 -0.005 0.000 0.955 215 R HN 0.173 nan 8.270 nan 0.000 0.481 216 R N -0.369 120.128 120.500 -0.006 0.000 3.770 216 R HA -0.162 4.178 4.340 -0.000 0.000 0.305 216 R C -0.990 175.305 176.300 -0.007 0.000 1.184 216 R CA 0.326 56.422 56.100 -0.007 0.000 0.823 216 R CB -1.673 28.623 30.300 -0.007 0.000 1.285 216 R HN 0.003 nan 8.270 nan 0.000 0.499 217 L N 1.466 122.685 121.223 -0.007 0.000 2.278 217 L HA 0.222 4.562 4.340 -0.000 0.000 0.287 217 L C 1.079 177.947 176.870 -0.003 0.000 1.072 217 L CA 0.171 55.007 54.840 -0.008 0.000 0.819 217 L CB 0.953 43.005 42.059 -0.012 0.000 1.176 217 L HN 0.019 nan 8.230 nan 0.000 0.435 218 R N 2.158 122.662 120.500 0.007 0.000 2.446 218 R HA 0.185 4.525 4.340 -0.000 0.000 0.314 218 R C -0.516 175.835 176.300 0.085 0.000 1.003 218 R CA 0.248 56.377 56.100 0.049 0.000 1.018 218 R CB 0.127 30.443 30.300 0.026 0.000 0.945 218 R HN 0.586 nan 8.270 nan 0.000 0.419 219 T N 1.745 116.329 114.554 0.050 0.000 2.829 219 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 219 T C -0.701 173.847 174.700 -0.253 0.000 0.999 219 T CA -0.681 61.356 62.100 -0.106 0.000 0.983 219 T CB 1.934 70.760 68.868 -0.070 0.000 0.968 219 T HN 0.599 nan 8.240 nan 0.000 0.446 220 A N 2.704 125.169 122.820 -0.593 0.000 2.310 220 A HA 0.681 5.001 4.320 -0.000 0.000 0.304 220 A C -0.451 176.994 177.584 -0.232 0.000 1.231 220 A CA -0.644 51.024 52.037 -0.615 0.000 0.799 220 A CB 0.629 18.850 19.000 -1.299 0.000 1.162 220 A HN 0.687 nan 8.150 nan 0.000 0.486 221 V N 3.965 123.823 119.914 -0.092 0.000 2.383 221 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 221 V C -0.223 175.897 176.094 0.044 0.000 1.036 221 V CA -0.106 62.196 62.300 0.003 0.000 0.889 221 V CB 0.829 32.670 31.823 0.029 0.000 0.985 221 V HN 0.725 nan 8.190 nan 0.000 0.459 222 L N 4.957 126.228 121.223 0.080 0.000 2.298 222 L HA 0.787 5.127 4.340 -0.000 0.000 0.284 222 L C 0.336 177.355 176.870 0.248 0.000 1.013 222 L CA -0.260 54.660 54.840 0.132 0.000 0.824 222 L CB 1.584 43.647 42.059 0.007 0.000 1.221 222 L HN 0.725 nan 8.230 nan 0.000 0.418 223 A N 5.401 128.329 122.820 0.180 0.000 2.312 223 A HA 0.724 5.044 4.320 -0.000 0.000 0.326 223 A C -1.864 175.551 177.584 -0.283 0.000 1.172 223 A CA -1.501 50.541 52.037 0.009 0.000 0.821 223 A CB 0.861 19.835 19.000 -0.042 0.000 1.166 223 A HN 0.532 nan 8.150 nan 0.000 0.493 224 P HA -0.052 nan 4.420 nan 0.000 0.215 224 P C 0.737 177.666 177.300 -0.619 0.000 1.157 224 P CA 1.869 64.304 63.100 -1.108 0.000 0.859 224 P CB -0.102 30.954 31.700 -1.073 0.000 0.786 225 T N -4.911 109.382 114.554 -0.435 0.000 2.924 225 T HA 0.502 4.852 4.350 -0.000 0.000 0.291 225 T C 1.029 175.621 174.700 -0.180 0.000 1.045 225 T CA -0.842 61.083 62.100 -0.292 0.000 1.015 225 T CB 2.529 71.225 68.868 -0.288 0.000 1.103 225 T HN -0.269 nan 8.240 nan 0.000 0.496 226 R N 0.748 121.170 120.500 -0.131 0.000 2.112 226 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 226 R C 2.178 178.424 176.300 -0.090 0.000 1.137 226 R CA 2.260 58.304 56.100 -0.093 0.000 0.944 226 R CB -1.519 28.736 30.300 -0.075 0.000 0.857 226 R HN 0.652 nan 8.270 nan 0.000 0.435 227 V N -0.529 119.331 119.914 -0.090 0.000 2.287 227 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 227 V C 2.286 178.331 176.094 -0.082 0.000 1.053 227 V CA 1.985 64.239 62.300 -0.077 0.000 1.027 227 V CB -0.543 31.240 31.823 -0.067 0.000 0.646 227 V HN 0.200 nan 8.190 nan 0.000 0.447 228 V N 0.275 120.128 119.914 -0.101 0.000 2.427 228 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 228 V C 2.699 178.744 176.094 -0.081 0.000 1.051 228 V CA 1.795 64.039 62.300 -0.094 0.000 1.048 228 V CB -1.109 30.638 31.823 -0.128 0.000 0.666 228 V HN 0.554 nan 8.190 nan 0.000 0.456 229 A N 0.195 122.963 122.820 -0.086 0.000 1.902 229 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 229 A C 2.447 179.965 177.584 -0.111 0.000 1.181 229 A CA 2.005 54.000 52.037 -0.071 0.000 0.623 229 A CB -0.766 18.201 19.000 -0.054 0.000 0.818 229 A HN 0.554 nan 8.150 nan 0.000 0.443 230 A N -0.073 122.675 122.820 -0.119 0.000 1.902 230 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 230 A C 1.895 179.394 177.584 -0.142 0.000 1.181 230 A CA 1.752 53.697 52.037 -0.153 0.000 0.623 230 A CB -0.562 18.372 19.000 -0.111 0.000 0.818 230 A HN 0.647 nan 8.150 nan 0.000 0.443 231 E N -0.594 119.549 120.200 -0.095 0.000 2.077 231 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 231 E C 2.072 178.632 176.600 -0.067 0.000 0.989 231 E CA 1.419 57.778 56.400 -0.069 0.000 0.800 231 E CB -0.281 29.391 29.700 -0.046 0.000 0.746 231 E HN 0.626 nan 8.360 nan 0.000 0.452 232 M N 0.241 119.802 119.600 -0.066 0.000 2.213 232 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 232 M C 2.405 178.670 176.300 -0.058 0.000 1.062 232 M CA 1.177 56.455 55.300 -0.037 0.000 1.105 232 M CB -0.169 32.425 32.600 -0.010 0.000 1.385 232 M HN 0.154 nan 8.290 nan 0.000 0.417 233 A N 0.174 122.877 122.820 -0.196 0.000 1.929 233 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 233 A C 1.885 179.326 177.584 -0.239 0.000 1.176 233 A CA 1.281 53.048 52.037 -0.450 0.000 0.628 233 A CB -0.458 17.942 19.000 -1.000 0.000 0.816 233 A HN 0.493 nan 8.150 nan 0.000 0.444 234 E N -0.255 119.848 120.200 -0.161 0.000 2.208 234 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 234 E C 1.702 178.285 176.600 -0.028 0.000 0.988 234 E CA 0.637 56.990 56.400 -0.079 0.000 0.828 234 E CB -0.146 29.512 29.700 -0.069 0.000 0.763 234 E HN 0.563 nan 8.360 nan 0.000 0.478 235 A N 0.412 123.219 122.820 -0.022 0.000 2.276 235 A HA 0.125 4.445 4.320 -0.000 0.000 0.212 235 A C 1.344 178.944 177.584 0.026 0.000 1.230 235 A CA 0.334 52.373 52.037 0.002 0.000 0.844 235 A CB 0.000 19.001 19.000 0.001 0.000 0.860 235 A HN 0.145 nan 8.150 nan 0.000 0.486 236 L N -1.039 120.212 121.223 0.047 0.000 3.521 236 L HA 0.183 4.523 4.340 -0.000 0.000 0.323 236 L C 0.091 177.022 176.870 0.102 0.000 1.268 236 L CA -0.614 54.275 54.840 0.082 0.000 1.064 236 L CB 0.317 42.453 42.059 0.128 0.000 1.455 236 L HN 0.122 nan 8.230 nan 0.000 0.622 237 R N 1.067 121.616 120.500 0.081 0.000 2.538 237 R HA 0.111 4.451 4.340 -0.000 0.000 0.273 237 R C 1.205 177.542 176.300 0.062 0.000 0.967 237 R CA 1.303 57.451 56.100 0.081 0.000 1.101 237 R CB 0.033 30.361 30.300 0.047 0.000 0.908 237 R HN 0.440 nan 8.270 nan 0.000 0.411 238 G N 1.607 110.443 108.800 0.060 0.000 2.313 238 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 238 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 238 G C 0.148 175.064 174.900 0.027 0.000 1.023 238 G CA -0.279 44.843 45.100 0.037 0.000 0.626 238 G HN 0.424 nan 8.290 nan 0.000 0.503 239 L N 2.927 124.170 121.223 0.032 0.000 2.418 239 L HA 0.434 4.774 4.340 -0.000 0.000 0.265 239 L C -1.521 175.345 176.870 -0.006 0.000 1.143 239 L CA -1.901 52.947 54.840 0.015 0.000 0.809 239 L CB 0.707 42.778 42.059 0.020 0.000 1.124 239 L HN 0.020 nan 8.230 nan 0.000 0.456 240 P HA 0.194 nan 4.420 nan 0.000 0.266 240 P C -0.877 176.376 177.300 -0.079 0.000 1.419 240 P CA 0.548 63.621 63.100 -0.045 0.000 1.112 240 P CB -0.166 31.515 31.700 -0.032 0.000 1.438 241 I N 3.733 124.213 120.570 -0.150 0.000 2.619 241 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 241 I C 0.378 176.194 176.117 -0.502 0.000 1.100 241 I CA -1.230 59.914 61.300 -0.260 0.000 1.043 241 I CB 2.819 40.684 38.000 -0.224 0.000 1.239 241 I HN 0.160 nan 8.210 nan 0.000 0.420 242 R N 4.649 124.897 120.500 -0.420 0.000 2.387 242 R HA 0.637 4.977 4.340 -0.000 0.000 0.314 242 R C -1.889 174.164 176.300 -0.411 0.000 0.958 242 R CA -0.758 55.082 56.100 -0.433 0.000 0.846 242 R CB 0.881 31.077 30.300 -0.174 0.000 1.147 242 R HN 0.439 nan 8.270 nan 0.000 0.447 243 Y N 1.921 122.229 120.300 0.012 0.000 2.341 243 Y HA 0.307 4.856 4.550 -0.000 0.000 0.337 243 Y C 0.197 176.102 175.900 0.008 0.000 1.014 243 Y CA -0.870 57.235 58.100 0.009 0.000 1.111 243 Y CB 1.669 40.131 38.460 0.003 0.000 1.194 243 Y HN 0.621 nan 8.280 nan 0.000 0.462 244 Q N 0.279 120.163 119.800 0.140 0.000 2.501 244 Q HA 0.817 5.157 4.340 -0.000 0.000 0.288 244 Q C -1.593 174.440 176.000 0.056 0.000 1.051 244 Q CA -1.214 54.635 55.803 0.077 0.000 0.788 244 Q CB 2.552 31.320 28.738 0.049 0.000 1.469 244 Q HN 0.558 nan 8.270 nan 0.000 0.416 245 T N 1.272 115.842 114.554 0.026 0.000 3.050 245 T HA 0.420 4.770 4.350 -0.000 0.000 0.310 245 T C -0.706 173.983 174.700 -0.019 0.000 0.978 245 T CA 0.165 62.265 62.100 0.001 0.000 1.013 245 T CB 1.201 70.062 68.868 -0.012 0.000 1.000 245 T HN 0.889 nan 8.240 nan 0.000 0.447 255 N N -0.044 118.642 118.700 -0.023 0.000 2.370 255 N HA 0.178 4.918 4.740 -0.000 0.000 0.198 255 N C -0.027 175.467 175.510 -0.027 0.000 1.156 255 N CA 0.107 53.144 53.050 -0.023 0.000 0.839 255 N CB 0.475 38.951 38.487 -0.018 0.000 0.989 255 N HN 0.536 nan 8.380 nan 0.000 0.468 256 E N 0.141 120.320 120.200 -0.034 0.000 2.344 256 E HA 0.095 4.445 4.350 -0.000 0.000 0.270 256 E C 1.152 177.735 176.600 -0.029 0.000 1.021 256 E CA 0.006 56.380 56.400 -0.042 0.000 0.887 256 E CB 0.639 30.298 29.700 -0.068 0.000 0.997 256 E HN 0.384 nan 8.360 nan 0.000 0.429 257 I N 0.102 120.660 120.570 -0.020 0.000 4.139 257 I HA 0.270 4.440 4.170 -0.000 0.000 0.335 257 I C 0.045 176.179 176.117 0.027 0.000 1.327 257 I CA -0.341 60.958 61.300 -0.002 0.000 1.112 257 I CB 0.840 38.836 38.000 -0.006 0.000 1.058 257 I HN 0.240 nan 8.210 nan 0.000 0.396 258 V N 2.168 122.086 119.914 0.007 0.000 2.495 258 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 258 V C -1.711 174.381 176.094 -0.003 0.000 1.031 258 V CA -0.088 62.218 62.300 0.010 0.000 0.871 258 V CB 1.866 33.682 31.823 -0.011 0.000 0.988 258 V HN 0.236 nan 8.190 nan 0.000 0.432 259 D N 4.567 124.981 120.400 0.022 0.000 2.248 259 D HA 0.631 5.271 4.640 -0.000 0.000 0.246 259 D C -0.886 175.425 176.300 0.018 0.000 1.027 259 D CA -0.137 53.877 54.000 0.022 0.000 0.853 259 D CB 2.272 43.139 40.800 0.110 0.000 1.243 259 D HN 0.442 nan 8.370 nan 0.000 0.462 260 V N 3.455 123.414 119.914 0.076 0.000 2.409 260 V HA 0.650 4.769 4.120 -0.000 0.000 0.291 260 V C -0.095 176.081 176.094 0.137 0.000 1.020 260 V CA -0.468 61.916 62.300 0.140 0.000 0.848 260 V CB 0.819 32.820 31.823 0.297 0.000 0.990 260 V HN 0.602 nan 8.190 nan 0.000 0.430 261 M N 3.571 123.227 119.600 0.093 0.000 2.813 261 M HA 0.670 5.150 4.480 -0.000 0.000 0.270 261 M C -1.076 175.271 176.300 0.078 0.000 1.267 261 M CA -0.542 54.806 55.300 0.080 0.000 0.822 261 M CB 1.779 34.425 32.600 0.077 0.000 1.671 261 M HN 0.401 nan 8.290 nan 0.000 0.468 262 C N 0.876 120.211 119.300 0.059 0.000 2.553 262 C HA 0.298 4.758 4.460 -0.000 0.000 0.345 262 C C 1.768 176.865 174.990 0.179 0.000 1.369 262 C CA -0.165 58.892 59.018 0.065 0.000 2.447 262 C CB -0.308 27.424 27.740 -0.013 0.000 2.358 262 C HN 0.944 nan 8.230 nan 0.000 0.676 263 H N 0.465 119.510 119.070 -0.042 0.000 2.326 263 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 263 H C 2.242 177.576 175.328 0.011 0.000 1.081 263 H CA 2.066 58.101 56.048 -0.023 0.000 1.334 263 H CB -0.887 28.845 29.762 -0.050 0.000 1.385 263 H HN 0.727 nan 8.280 nan 0.000 0.504 264 A N -0.267 122.641 122.820 0.145 0.000 1.933 264 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 264 A C 2.537 180.197 177.584 0.128 0.000 1.175 264 A CA 2.181 54.296 52.037 0.131 0.000 0.628 264 A CB -1.084 17.945 19.000 0.049 0.000 0.814 264 A HN 0.496 nan 8.150 nan 0.000 0.444 265 T N -1.223 113.363 114.554 0.054 0.000 2.881 265 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 265 T C 1.690 176.445 174.700 0.092 0.000 1.068 265 T CA 1.614 63.739 62.100 0.042 0.000 1.131 265 T CB -0.369 68.514 68.868 0.025 0.000 0.871 265 T HN 0.270 nan 8.240 nan 0.000 0.479 266 L N 1.268 122.547 121.223 0.093 0.000 2.127 266 L HA 0.124 4.464 4.340 -0.000 0.000 0.203 266 L C 2.830 179.718 176.870 0.030 0.000 1.080 266 L CA 2.284 57.168 54.840 0.074 0.000 0.768 266 L CB -0.920 41.178 42.059 0.064 0.000 0.924 266 L HN 0.461 nan 8.230 nan 0.000 0.444 267 T N -4.383 110.198 114.554 0.045 0.000 2.821 267 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 267 T C 1.942 176.639 174.700 -0.005 0.000 1.046 267 T CA 1.332 63.431 62.100 -0.002 0.000 1.139 267 T CB -0.812 68.070 68.868 0.022 0.000 0.871 267 T HN 0.427 nan 8.240 nan 0.000 0.454 268 H N 0.986 120.045 119.070 -0.018 0.000 2.353 268 H HA 0.078 4.633 4.556 -0.000 0.000 0.300 268 H C 2.700 178.023 175.328 -0.008 0.000 1.090 268 H CA 1.581 57.616 56.048 -0.021 0.000 1.327 268 H CB -0.011 29.731 29.762 -0.033 0.000 1.383 268 H HN 0.316 nan 8.280 nan 0.000 0.508 269 R N 0.466 121.035 120.500 0.115 0.000 2.148 269 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 269 R C 2.352 178.674 176.300 0.036 0.000 1.088 269 R CA 0.351 56.497 56.100 0.077 0.000 0.985 269 R CB 0.072 30.419 30.300 0.079 0.000 0.880 269 R HN 0.217 nan 8.270 nan 0.000 0.451 270 L N -0.347 120.860 121.223 -0.027 0.000 2.313 270 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 270 L C 2.133 178.971 176.870 -0.053 0.000 1.119 270 L CA 0.873 55.650 54.840 -0.105 0.000 0.809 270 L CB -0.014 41.862 42.059 -0.304 0.000 0.933 270 L HN 0.233 nan 8.230 nan 0.000 0.449 271 M N -1.125 118.458 119.600 -0.029 0.000 2.435 271 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 271 M C 1.298 177.618 176.300 0.033 0.000 1.104 271 M CA 0.198 55.498 55.300 -0.001 0.000 1.140 271 M CB 0.012 32.600 32.600 -0.021 0.000 1.372 271 M HN 0.245 nan 8.290 nan 0.000 0.456 272 S N 1.248 116.979 115.700 0.051 0.000 2.614 272 S HA 0.200 4.670 4.470 -0.000 0.000 0.265 272 S C -1.708 172.946 174.600 0.090 0.000 1.303 272 S CA -1.130 57.128 58.200 0.097 0.000 1.000 272 S CB 0.169 63.458 63.200 0.149 0.000 0.935 272 S HN 0.086 nan 8.310 nan 0.000 0.551 273 P HA 0.151 nan 4.420 nan 0.000 0.249 273 P C -0.519 176.722 177.300 -0.098 0.000 1.229 273 P CA 0.261 63.346 63.100 -0.025 0.000 0.788 273 P CB -0.334 31.317 31.700 -0.082 0.000 1.072 274 H N 0.563 119.643 119.070 0.016 0.000 2.646 274 H HA 0.234 4.790 4.556 -0.000 0.000 0.325 274 H C 0.966 176.302 175.328 0.013 0.000 1.075 274 H CA -0.239 55.818 56.048 0.014 0.000 1.421 274 H CB 0.492 30.264 29.762 0.016 0.000 1.461 274 H HN -0.213 nan 8.280 nan 0.000 0.525 275 R N 2.335 122.889 120.500 0.090 0.000 2.538 275 R HA 0.047 4.387 4.340 -0.000 0.000 0.282 275 R C -0.557 175.774 176.300 0.051 0.000 1.009 275 R CA -0.068 56.063 56.100 0.051 0.000 1.063 275 R CB 0.141 30.454 30.300 0.022 0.000 0.945 275 R HN 0.540 nan 8.270 nan 0.000 0.414 276 V N 2.516 122.454 119.914 0.040 0.000 2.483 276 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 276 V C -2.114 173.941 176.094 -0.065 0.000 1.035 276 V CA -2.414 59.902 62.300 0.026 0.000 0.896 276 V CB 1.384 33.264 31.823 0.095 0.000 0.986 276 V HN 0.580 nan 8.190 nan 0.000 0.447 277 P HA 0.117 nan 4.420 nan 0.000 0.266 277 P C -0.377 176.690 177.300 -0.389 0.000 1.193 277 P CA 0.236 63.078 63.100 -0.430 0.000 0.770 277 P CB 0.103 31.314 31.700 -0.817 0.000 0.836 278 N N 1.717 120.284 118.700 -0.221 0.000 2.971 278 N HA 0.039 4.779 4.740 -0.000 0.000 0.294 278 N C -0.578 174.878 175.510 -0.089 0.000 1.210 278 N CA -0.139 52.868 53.050 -0.072 0.000 1.157 278 N CB -0.770 37.701 38.487 -0.027 0.000 1.450 278 N HN 0.313 nan 8.380 nan 0.000 0.527 279 Y N 0.791 121.085 120.300 -0.011 0.000 2.652 279 Y HA -0.098 4.452 4.550 -0.000 0.000 0.344 279 Y C 1.429 177.233 175.900 -0.160 0.000 1.254 279 Y CA 0.160 58.141 58.100 -0.199 0.000 1.480 279 Y CB 0.573 38.661 38.460 -0.620 0.000 1.345 279 Y HN 0.516 nan 8.280 nan 0.000 0.617 280 N N 0.791 119.499 118.700 0.013 0.000 2.482 280 N HA 0.157 4.897 4.740 -0.000 0.000 0.179 280 N C -1.034 174.456 175.510 -0.033 0.000 1.039 280 N CA 0.126 53.175 53.050 -0.002 0.000 0.884 280 N CB 0.524 39.010 38.487 -0.003 0.000 1.113 280 N HN 0.436 nan 8.380 nan 0.000 0.440 281 L N 0.084 121.229 121.223 -0.129 0.000 2.431 281 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 281 L C -1.664 175.004 176.870 -0.336 0.000 0.978 281 L CA -0.746 54.020 54.840 -0.124 0.000 0.822 281 L CB 1.460 43.481 42.059 -0.063 0.000 1.310 281 L HN -0.156 nan 8.230 nan 0.000 0.409 282 F N 4.073 123.991 119.950 -0.053 0.000 2.469 282 F HA 0.606 5.133 4.527 -0.000 0.000 0.332 282 F C -0.144 175.629 175.800 -0.046 0.000 1.103 282 F CA -0.691 57.264 58.000 -0.076 0.000 0.979 282 F CB 2.065 41.044 39.000 -0.035 0.000 1.137 282 F HN 0.140 nan 8.300 nan 0.000 0.463 283 V N 6.345 126.338 119.914 0.131 0.000 2.380 283 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 283 V C -1.069 175.110 176.094 0.143 0.000 1.015 283 V CA -0.525 61.844 62.300 0.114 0.000 0.834 283 V CB 1.247 33.104 31.823 0.056 0.000 1.009 283 V HN 0.842 nan 8.190 nan 0.000 0.428 284 M N 5.525 125.251 119.600 0.210 0.000 2.129 284 M HA 0.530 5.010 4.480 -0.000 0.000 0.348 284 M C -0.735 175.660 176.300 0.159 0.000 1.116 284 M CA -0.286 55.107 55.300 0.156 0.000 1.022 284 M CB 1.107 33.762 32.600 0.093 0.000 1.599 284 M HN 0.814 nan 8.290 nan 0.000 0.449 285 D N 3.135 123.633 120.400 0.164 0.000 2.225 285 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 285 D C -0.466 175.902 176.300 0.114 0.000 1.052 285 D CA 0.676 54.752 54.000 0.126 0.000 0.909 285 D CB 0.845 41.692 40.800 0.079 0.000 1.186 285 D HN 0.638 nan 8.370 nan 0.000 0.431 286 E N 1.380 121.636 120.200 0.092 0.000 2.210 286 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 286 E C -0.158 176.460 176.600 0.031 0.000 1.339 286 E CA 0.632 57.081 56.400 0.082 0.000 0.699 286 E CB -1.436 28.214 29.700 -0.082 0.000 1.126 286 E HN 0.495 nan 8.360 nan 0.000 0.355 287 A N 0.813 123.683 122.820 0.083 0.000 2.252 287 A HA -0.098 4.222 4.320 -0.000 0.000 0.207 287 A C 1.647 179.208 177.584 -0.039 0.000 1.194 287 A CA 0.937 52.930 52.037 -0.073 0.000 0.809 287 A CB -0.460 18.387 19.000 -0.255 0.000 0.814 287 A HN 0.590 nan 8.150 nan 0.000 0.482 288 H N -3.203 115.890 119.070 0.039 0.000 2.525 288 H HA 0.106 4.662 4.556 -0.000 0.000 0.275 288 H C 0.191 175.533 175.328 0.024 0.000 0.984 288 H CA -0.341 55.725 56.048 0.029 0.000 1.264 288 H CB -0.576 29.203 29.762 0.028 0.000 1.432 288 H HN 0.348 nan 8.280 nan 0.000 0.549 289 F N 4.683 124.232 119.950 -0.669 0.000 2.519 289 F HA -0.046 4.481 4.527 -0.000 0.000 0.381 289 F C 1.000 176.616 175.800 -0.306 0.000 1.076 289 F CA 0.595 58.289 58.000 -0.511 0.000 1.095 289 F CB 0.670 39.383 39.000 -0.478 0.000 1.046 289 F HN 0.155 nan 8.300 nan 0.000 0.559 290 T N 0.486 114.731 114.554 -0.516 0.000 3.393 290 T HA 0.068 4.418 4.350 -0.000 0.000 0.248 290 T C 0.015 174.369 174.700 -0.576 0.000 0.992 290 T CA -0.639 61.148 62.100 -0.521 0.000 0.929 290 T CB -0.724 67.755 68.868 -0.648 0.000 1.065 290 T HN 0.498 nan 8.240 nan 0.000 0.597 291 D N 2.217 122.415 120.400 -0.337 0.000 2.390 291 D HA 0.198 4.838 4.640 -0.000 0.000 0.249 291 D C -1.300 175.004 176.300 0.007 0.000 1.144 291 D CA -1.940 51.997 54.000 -0.104 0.000 0.880 291 D CB 1.316 42.211 40.800 0.158 0.000 1.182 291 D HN -0.007 nan 8.370 nan 0.000 0.451 292 P HA -0.211 nan 4.420 nan 0.000 0.217 292 P C 0.724 178.063 177.300 0.066 0.000 1.151 292 P CA 1.257 64.402 63.100 0.074 0.000 0.849 292 P CB 0.092 31.843 31.700 0.086 0.000 0.787 293 A N -1.251 121.621 122.820 0.088 0.000 2.172 293 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 293 A C 2.135 179.774 177.584 0.092 0.000 1.154 293 A CA 1.751 53.847 52.037 0.098 0.000 0.701 293 A CB -1.022 18.056 19.000 0.130 0.000 0.789 293 A HN 0.169 nan 8.150 nan 0.000 0.465 294 S N -0.536 115.218 115.700 0.089 0.000 2.460 294 S HA 0.099 4.569 4.470 -0.000 0.000 0.226 294 S C 1.719 176.299 174.600 -0.034 0.000 1.057 294 S CA 0.618 58.867 58.200 0.080 0.000 0.948 294 S CB -0.360 62.971 63.200 0.219 0.000 0.822 294 S HN 0.535 nan 8.310 nan 0.000 0.512 295 I N 2.612 123.151 120.570 -0.051 0.000 2.118 295 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 295 I C 2.799 178.887 176.117 -0.048 0.000 1.070 295 I CA 1.421 62.653 61.300 -0.113 0.000 1.327 295 I CB -0.590 37.320 38.000 -0.150 0.000 1.034 295 I HN 0.280 nan 8.210 nan 0.000 0.405 296 A N 0.701 123.559 122.820 0.065 0.000 1.908 296 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 296 A C 2.540 180.191 177.584 0.111 0.000 1.181 296 A CA 2.108 54.242 52.037 0.162 0.000 0.627 296 A CB -0.914 18.168 19.000 0.136 0.000 0.818 296 A HN 0.480 nan 8.150 nan 0.000 0.445 297 A N -0.620 122.214 122.820 0.023 0.000 1.933 297 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 297 A C 2.248 179.790 177.584 -0.070 0.000 1.175 297 A CA 1.545 53.561 52.037 -0.034 0.000 0.628 297 A CB -0.425 18.497 19.000 -0.130 0.000 0.814 297 A HN 0.540 nan 8.150 nan 0.000 0.444 298 R N -0.880 119.546 120.500 -0.124 0.000 2.092 298 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 298 R C 2.409 178.729 176.300 0.032 0.000 1.119 298 R CA 1.016 57.018 56.100 -0.164 0.000 0.970 298 R CB -0.598 29.517 30.300 -0.308 0.000 0.864 298 R HN 0.541 nan 8.270 nan 0.000 0.440 299 G N 0.248 109.133 108.800 0.141 0.000 2.514 299 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.217 299 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.217 299 G C 1.226 176.228 174.900 0.170 0.000 1.198 299 G CA 1.051 46.313 45.100 0.270 0.000 0.780 299 G HN 0.374 nan 8.290 nan 0.000 0.565 300 Y N 1.315 121.628 120.300 0.022 0.000 2.128 300 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 300 Y C 2.633 178.453 175.900 -0.133 0.000 1.154 300 Y CA 1.739 59.815 58.100 -0.040 0.000 1.149 300 Y CB -0.247 38.176 38.460 -0.061 0.000 0.976 300 Y HN 0.206 nan 8.280 nan 0.000 0.505 301 I N -1.054 119.380 120.570 -0.226 0.000 2.252 301 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 301 I C 2.807 178.783 176.117 -0.234 0.000 1.102 301 I CA 1.533 62.560 61.300 -0.455 0.000 1.385 301 I CB -0.706 37.049 38.000 -0.409 0.000 1.064 301 I HN 0.206 nan 8.210 nan 0.000 0.414 302 S N 0.516 116.180 115.700 -0.059 0.000 2.359 302 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 302 S C 2.169 176.756 174.600 -0.022 0.000 1.039 302 S CA 2.473 60.687 58.200 0.024 0.000 1.042 302 S CB -0.527 62.786 63.200 0.188 0.000 0.915 302 S HN 0.593 nan 8.310 nan 0.000 0.439 303 T N 0.721 115.242 114.554 -0.056 0.000 2.881 303 T HA 0.026 4.376 4.350 -0.000 0.000 0.270 303 T C 1.869 176.490 174.700 -0.131 0.000 1.068 303 T CA 0.704 62.760 62.100 -0.073 0.000 1.131 303 T CB -0.329 68.502 68.868 -0.063 0.000 0.871 303 T HN 0.339 nan 8.240 nan 0.000 0.479 304 R N 0.887 121.244 120.500 -0.239 0.000 2.153 304 R HA 0.067 4.407 4.340 -0.000 0.000 0.218 304 R C 2.784 179.042 176.300 -0.070 0.000 1.072 304 R CA 1.184 57.168 56.100 -0.194 0.000 0.990 304 R CB -0.573 29.552 30.300 -0.292 0.000 0.889 304 R HN 0.561 nan 8.270 nan 0.000 0.452 305 V N -1.376 118.499 119.914 -0.065 0.000 2.488 305 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 305 V C 1.712 177.793 176.094 -0.021 0.000 1.046 305 V CA 1.270 63.552 62.300 -0.031 0.000 1.053 305 V CB -0.322 31.471 31.823 -0.051 0.000 0.679 305 V HN 0.126 nan 8.190 nan 0.000 0.458 306 E N 0.586 120.774 120.200 -0.020 0.000 2.153 306 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 306 E C 2.177 178.773 176.600 -0.007 0.000 0.988 306 E CA 1.696 58.093 56.400 -0.005 0.000 0.811 306 E CB -0.237 29.466 29.700 0.006 0.000 0.746 306 E HN 0.628 nan 8.360 nan 0.000 0.466 307 L N -0.705 120.510 121.223 -0.014 0.000 2.217 307 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 307 L C 1.377 178.245 176.870 -0.003 0.000 1.107 307 L CA 0.676 55.511 54.840 -0.009 0.000 0.783 307 L CB -0.053 41.998 42.059 -0.013 0.000 0.919 307 L HN 0.287 nan 8.230 nan 0.000 0.442 308 G N 0.376 109.174 108.800 -0.003 0.000 2.207 308 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 308 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 308 G C 0.260 175.167 174.900 0.010 0.000 1.053 308 G CA -0.055 45.047 45.100 0.003 0.000 0.764 308 G HN 0.456 nan 8.290 nan 0.000 0.495 309 E N -0.717 119.493 120.200 0.017 0.000 2.660 309 E HA 0.559 4.909 4.350 -0.000 0.000 0.216 309 E C 0.627 177.265 176.600 0.062 0.000 0.986 309 E CA 0.553 56.973 56.400 0.033 0.000 1.037 309 E CB 0.885 30.605 29.700 0.034 0.000 1.041 309 E HN 1.097 nan 8.360 nan 0.000 0.480 310 A N 0.489 123.348 122.820 0.066 0.000 2.586 310 A HA 0.808 5.128 4.320 -0.000 0.000 0.291 310 A C -1.590 176.039 177.584 0.075 0.000 1.062 310 A CA -0.335 51.770 52.037 0.114 0.000 0.666 310 A CB 1.165 20.329 19.000 0.273 0.000 1.281 310 A HN 0.091 nan 8.150 nan 0.000 0.421 311 A N -0.462 122.407 122.820 0.080 0.000 2.437 311 A HA 1.088 5.408 4.320 -0.000 0.000 0.292 311 A C -0.193 177.414 177.584 0.037 0.000 1.173 311 A CA -0.185 51.865 52.037 0.022 0.000 0.785 311 A CB 1.453 20.450 19.000 -0.006 0.000 1.351 311 A HN 2.689 nan 8.150 nan 0.000 0.431 312 A N -0.335 122.435 122.820 -0.083 0.000 2.549 312 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 312 A C -1.672 175.774 177.584 -0.230 0.000 1.061 312 A CA -0.295 51.646 52.037 -0.160 0.000 0.690 312 A CB 0.934 19.689 19.000 -0.408 0.000 1.287 312 A HN 0.798 nan 8.150 nan 0.000 0.402 313 I N 1.835 122.327 120.570 -0.129 0.000 2.466 313 I HA 0.321 4.491 4.170 -0.000 0.000 0.279 313 I C -0.925 175.241 176.117 0.082 0.000 1.033 313 I CA 0.206 61.463 61.300 -0.072 0.000 1.123 313 I CB 0.875 38.875 38.000 0.000 0.000 1.237 313 I HN 0.550 nan 8.210 nan 0.000 0.460 314 F N 6.075 126.013 119.950 -0.019 0.000 2.420 314 F HA 0.480 5.007 4.527 -0.000 0.000 0.352 314 F C 0.440 176.254 175.800 0.023 0.000 1.108 314 F CA -0.708 57.281 58.000 -0.019 0.000 1.162 314 F CB 0.923 39.886 39.000 -0.061 0.000 1.118 314 F HN 0.202 nan 8.300 nan 0.000 0.510 315 M N 4.065 123.804 119.600 0.233 0.000 2.044 315 M HA 0.342 4.822 4.480 -0.000 0.000 0.333 315 M C -0.434 175.960 176.300 0.157 0.000 1.004 315 M CA -0.145 55.249 55.300 0.157 0.000 0.954 315 M CB 1.851 34.521 32.600 0.116 0.000 1.468 315 M HN 0.514 nan 8.290 nan 0.000 0.414 316 T N 0.675 115.318 114.554 0.148 0.000 2.942 316 T HA 0.589 4.939 4.350 -0.000 0.000 0.327 316 T C 0.494 175.234 174.700 0.068 0.000 1.360 316 T CA -0.103 62.083 62.100 0.143 0.000 1.055 316 T CB 1.628 70.636 68.868 0.233 0.000 1.261 316 T HN 0.659 nan 8.240 nan 0.000 0.485 317 A N 2.030 124.850 122.820 -0.000 0.000 1.930 317 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 317 A C 1.248 178.800 177.584 -0.054 0.000 1.175 317 A CA 1.808 53.821 52.037 -0.041 0.000 0.627 317 A CB -0.552 18.399 19.000 -0.083 0.000 0.815 317 A HN 1.146 nan 8.150 nan 0.000 0.443 318 T N -1.316 113.186 114.554 -0.087 0.000 3.064 318 T HA 0.537 4.887 4.350 -0.000 0.000 0.367 318 T C -2.968 171.748 174.700 0.028 0.000 1.202 318 T CA -2.090 59.976 62.100 -0.057 0.000 1.133 318 T CB 1.673 70.469 68.868 -0.121 0.000 1.074 318 T HN 0.089 nan 8.240 nan 0.000 0.519 319 P HA 0.274 nan 4.420 nan 0.000 0.270 319 P C -2.678 174.693 177.300 0.118 0.000 1.223 319 P CA -1.353 61.828 63.100 0.136 0.000 0.785 319 P CB -0.556 31.235 31.700 0.152 0.000 0.923 320 P HA 0.143 nan 4.420 nan 0.000 0.267 320 P C 0.977 178.286 177.300 0.015 0.000 1.209 320 P CA 1.104 64.264 63.100 0.101 0.000 0.763 320 P CB -0.101 31.689 31.700 0.149 0.000 0.816 321 G N 1.934 110.728 108.800 -0.009 0.000 2.391 321 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.204 321 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.204 321 G C 0.082 174.964 174.900 -0.030 0.000 1.012 321 G CA -0.253 44.821 45.100 -0.044 0.000 0.651 321 G HN 0.564 nan 8.290 nan 0.000 0.494 322 T N 2.105 116.650 114.554 -0.015 0.000 2.779 322 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 322 T C 0.880 175.558 174.700 -0.037 0.000 0.938 322 T CA 0.713 62.800 62.100 -0.022 0.000 1.119 322 T CB 1.562 70.421 68.868 -0.015 0.000 0.891 322 T HN 0.171 nan 8.240 nan 0.000 0.526 323 S N 2.123 117.799 115.700 -0.039 0.000 2.618 323 S HA 0.115 4.585 4.470 -0.000 0.000 0.242 323 S C 0.214 174.772 174.600 -0.069 0.000 0.972 323 S CA -0.514 57.656 58.200 -0.051 0.000 1.004 323 S CB -0.242 62.936 63.200 -0.037 0.000 0.778 323 S HN 0.742 nan 8.310 nan 0.000 0.459 324 D N 2.488 122.843 120.400 -0.076 0.000 2.313 324 D HA 0.269 4.909 4.640 -0.000 0.000 0.239 324 D C -1.450 174.737 176.300 -0.189 0.000 1.142 324 D CA -1.999 51.947 54.000 -0.089 0.000 0.847 324 D CB 1.292 42.066 40.800 -0.044 0.000 1.082 324 D HN 0.026 nan 8.370 nan 0.000 0.480 325 P HA 0.087 nan 4.420 nan 0.000 0.235 325 P C -0.334 176.483 177.300 -0.805 0.000 1.177 325 P CA 0.286 62.984 63.100 -0.670 0.000 0.785 325 P CB 0.261 31.356 31.700 -1.008 0.000 0.885 326 F N 2.188 122.087 119.950 -0.084 0.000 2.531 326 F HA 0.391 4.918 4.527 -0.000 0.000 0.333 326 F C -2.142 173.619 175.800 -0.065 0.000 1.292 326 F CA -2.260 55.691 58.000 -0.082 0.000 1.184 326 F CB 0.665 39.641 39.000 -0.039 0.000 1.426 326 F HN -0.153 nan 8.300 nan 0.000 0.559 327 P HA 0.174 nan 4.420 nan 0.000 0.279 327 P C -0.391 176.922 177.300 0.021 0.000 1.252 327 P CA -0.416 62.695 63.100 0.017 0.000 0.811 327 P CB 1.089 32.772 31.700 -0.028 0.000 1.035 328 E N 0.407 120.618 120.200 0.019 0.000 2.415 328 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 328 E C 0.605 177.208 176.600 0.005 0.000 0.995 328 E CA 0.138 56.547 56.400 0.015 0.000 0.915 328 E CB 0.353 30.061 29.700 0.014 0.000 0.951 328 E HN 0.486 nan 8.360 nan 0.000 0.449 329 S N 2.877 118.579 115.700 0.005 0.000 2.721 329 S HA 0.298 4.768 4.470 -0.000 0.000 0.296 329 S C 0.799 175.403 174.600 0.008 0.000 1.093 329 S CA -0.786 57.415 58.200 0.002 0.000 0.959 329 S CB 0.823 64.022 63.200 -0.002 0.000 1.301 329 S HN 0.420 nan 8.310 nan 0.000 0.550 330 N N 1.287 119.993 118.700 0.010 0.000 2.124 330 N HA 0.176 4.916 4.740 -0.000 0.000 0.189 330 N C 0.799 176.317 175.510 0.014 0.000 1.050 330 N CA 1.300 54.357 53.050 0.012 0.000 0.848 330 N CB -1.135 37.361 38.487 0.014 0.000 1.027 330 N HN 0.815 nan 8.380 nan 0.000 0.435 331 A N 2.030 124.860 122.820 0.018 0.000 2.304 331 A HA 0.485 4.805 4.320 -0.000 0.000 0.271 331 A C -2.337 175.260 177.584 0.021 0.000 1.091 331 A CA -0.979 51.071 52.037 0.020 0.000 0.812 331 A CB -0.052 18.964 19.000 0.026 0.000 1.056 331 A HN 0.062 nan 8.150 nan 0.000 0.489 332 P HA 0.491 nan 4.420 nan 0.000 0.285 332 P C -1.125 176.195 177.300 0.034 0.000 1.259 332 P CA -0.052 63.061 63.100 0.022 0.000 0.794 332 P CB 0.637 32.346 31.700 0.015 0.000 0.940 333 I N 0.298 120.892 120.570 0.039 0.000 2.441 333 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 333 I C 0.564 176.724 176.117 0.072 0.000 0.994 333 I CA -0.466 60.875 61.300 0.068 0.000 1.144 333 I CB 1.739 39.784 38.000 0.075 0.000 1.314 333 I HN 0.130 nan 8.210 nan 0.000 0.445 334 S N 4.215 119.969 115.700 0.090 0.000 2.642 334 S HA 0.207 4.677 4.470 -0.000 0.000 0.309 334 S C -0.350 174.314 174.600 0.107 0.000 1.125 334 S CA -0.698 57.541 58.200 0.066 0.000 1.055 334 S CB -0.692 62.535 63.200 0.045 0.000 1.157 334 S HN 0.485 nan 8.310 nan 0.000 0.513 335 D N 3.473 123.940 120.400 0.111 0.000 2.455 335 D HA 0.186 4.826 4.640 -0.000 0.000 0.241 335 D C -0.314 176.000 176.300 0.023 0.000 1.138 335 D CA 0.488 54.608 54.000 0.201 0.000 0.877 335 D CB 0.744 41.597 40.800 0.087 0.000 1.187 335 D HN 0.401 nan 8.370 nan 0.000 0.451 336 L N 1.954 123.122 121.223 -0.092 0.000 2.476 336 L HA 0.159 4.499 4.340 -0.000 0.000 0.269 336 L C -0.236 176.185 176.870 -0.749 0.000 0.965 336 L CA -0.571 54.068 54.840 -0.336 0.000 0.845 336 L CB 2.062 43.955 42.059 -0.278 0.000 1.259 336 L HN 0.093 nan 8.230 nan 0.000 0.403 337 Q N 2.829 122.195 119.800 -0.725 0.000 2.294 337 Q HA 0.611 4.951 4.340 -0.000 0.000 0.257 337 Q C -0.956 174.740 176.000 -0.507 0.000 0.955 337 Q CA -0.241 55.077 55.803 -0.809 0.000 0.936 337 Q CB 1.543 29.986 28.738 -0.492 0.000 1.188 337 Q HN 0.556 nan 8.270 nan 0.000 0.420 338 T N 0.559 114.847 114.554 -0.443 0.000 2.942 338 T HA 0.172 4.522 4.350 -0.000 0.000 0.327 338 T C -0.896 173.731 174.700 -0.121 0.000 1.360 338 T CA -1.017 60.898 62.100 -0.309 0.000 1.055 338 T CB 1.324 69.921 68.868 -0.451 0.000 1.261 338 T HN 0.434 nan 8.240 nan 0.000 0.485 339 E N 1.332 121.540 120.200 0.012 0.000 2.351 339 E HA 0.298 4.648 4.350 -0.000 0.000 0.266 339 E C -0.607 176.162 176.600 0.281 0.000 1.031 339 E CA 0.067 56.556 56.400 0.148 0.000 0.911 339 E CB 0.529 30.348 29.700 0.199 0.000 0.986 339 E HN 0.377 nan 8.360 nan 0.000 0.446 340 I N 5.625 126.280 120.570 0.143 0.000 2.389 340 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 340 I C -2.085 174.042 176.117 0.017 0.000 0.999 340 I CA -2.367 58.981 61.300 0.080 0.000 1.129 340 I CB 1.420 39.437 38.000 0.029 0.000 1.288 340 I HN 0.294 nan 8.210 nan 0.000 0.444 341 P HA 0.059 nan 4.420 nan 0.000 0.268 341 P C -0.215 177.037 177.300 -0.081 0.000 1.208 341 P CA -0.052 62.844 63.100 -0.339 0.000 0.777 341 P CB 0.646 31.826 31.700 -0.866 0.000 0.875 342 D N 0.854 121.188 120.400 -0.110 0.000 2.469 342 D HA 0.036 4.676 4.640 -0.000 0.000 0.240 342 D C 0.687 176.928 176.300 -0.098 0.000 1.087 342 D CA 0.124 54.083 54.000 -0.069 0.000 0.876 342 D CB 0.507 41.294 40.800 -0.022 0.000 1.160 342 D HN 0.234 nan 8.370 nan 0.000 0.497 343 R N 0.778 121.217 120.500 -0.101 0.000 2.515 343 R HA 0.631 4.971 4.340 -0.000 0.000 0.209 343 R C -0.165 176.126 176.300 -0.014 0.000 1.255 343 R CA -0.387 55.679 56.100 -0.057 0.000 1.006 343 R CB 0.329 30.610 30.300 -0.030 0.000 1.839 343 R HN 0.008 nan 8.270 nan 0.000 0.514 344 A N 0.929 123.795 122.820 0.077 0.000 2.786 344 A HA 0.288 4.608 4.320 -0.000 0.000 0.346 344 A C -0.669 177.142 177.584 0.379 0.000 1.265 344 A CA -0.601 51.606 52.037 0.285 0.000 0.858 344 A CB -0.365 18.709 19.000 0.124 0.000 1.118 344 A HN 0.602 nan 8.150 nan 0.000 0.482 350 E N 0.106 120.073 120.200 -0.388 0.000 2.158 350 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 350 E C 1.625 178.244 176.600 0.032 0.000 0.982 350 E CA 1.745 58.118 56.400 -0.045 0.000 0.823 350 E CB -0.095 29.657 29.700 0.087 0.000 0.766 350 E HN 0.773 nan 8.360 nan 0.000 0.468 351 W N 0.460 121.854 121.300 0.157 0.000 2.374 351 W HA -0.074 4.586 4.660 -0.000 0.000 0.288 351 W C 1.400 178.034 176.519 0.193 0.000 1.218 351 W CA 0.536 57.969 57.345 0.146 0.000 1.245 351 W CB -0.783 28.728 29.460 0.085 0.000 1.126 351 W HN -0.074 nan 8.180 nan 0.000 0.545 352 I N 1.605 122.126 120.570 -0.082 0.000 2.252 352 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 352 I C 2.805 179.135 176.117 0.354 0.000 1.102 352 I CA 2.163 63.565 61.300 0.170 0.000 1.385 352 I CB -1.134 36.961 38.000 0.158 0.000 1.064 352 I HN 0.223 nan 8.210 nan 0.000 0.414 353 T N -1.695 113.023 114.554 0.273 0.000 2.851 353 T HA -0.028 4.322 4.350 -0.000 0.000 0.262 353 T C 0.889 175.749 174.700 0.268 0.000 1.043 353 T CA 0.386 62.642 62.100 0.260 0.000 1.140 353 T CB -0.491 68.459 68.868 0.136 0.000 0.872 353 T HN 0.286 nan 8.240 nan 0.000 0.446 354 E N 1.073 121.419 120.200 0.245 0.000 1.893 354 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 354 E C -1.525 175.252 176.600 0.296 0.000 1.129 354 E CA -0.429 56.102 56.400 0.218 0.000 0.904 354 E CB 0.217 30.016 29.700 0.165 0.000 1.077 354 E HN 0.529 nan 8.360 nan 0.000 0.407 355 Y N 0.860 121.218 120.300 0.097 0.000 2.624 355 Y HA 0.176 4.726 4.550 -0.000 0.000 0.334 355 Y C 0.598 176.509 175.900 0.019 0.000 1.155 355 Y CA -0.813 57.322 58.100 0.059 0.000 1.046 355 Y CB 0.867 39.358 38.460 0.052 0.000 1.316 355 Y HN 0.247 nan 8.280 nan 0.000 0.457 356 I N 1.918 122.262 120.570 -0.376 0.000 2.113 356 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 356 I C 1.444 177.554 176.117 -0.010 0.000 1.064 356 I CA 2.378 63.554 61.300 -0.207 0.000 1.320 356 I CB -0.420 37.382 38.000 -0.329 0.000 1.028 356 I HN 0.927 nan 8.210 nan 0.000 0.406 357 G N 0.532 109.419 108.800 0.144 0.000 2.215 357 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.187 357 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.187 357 G C -0.011 174.831 174.900 -0.097 0.000 1.039 357 G CA -0.624 44.493 45.100 0.028 0.000 0.771 357 G HN 0.266 nan 8.290 nan 0.000 0.507 358 K N 1.841 122.253 120.400 0.019 0.000 2.592 358 K HA 0.526 4.846 4.320 -0.000 0.000 0.212 358 K C -0.358 176.245 176.600 0.005 0.000 1.013 358 K CA -0.064 56.194 56.287 -0.048 0.000 1.034 358 K CB 1.305 33.797 32.500 -0.012 0.000 1.292 358 K HN 0.375 nan 8.250 nan 0.000 0.521 359 T N -1.846 112.657 114.554 -0.085 0.000 2.909 359 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 359 T C -0.374 174.339 174.700 0.021 0.000 1.073 359 T CA -0.902 61.075 62.100 -0.204 0.000 0.999 359 T CB 1.659 70.098 68.868 -0.716 0.000 1.098 359 T HN 0.125 nan 8.240 nan 0.000 0.477 360 V N -0.137 119.797 119.914 0.033 0.000 2.656 360 V HA 0.819 4.939 4.120 -0.000 0.000 0.307 360 V C -1.425 174.667 176.094 -0.004 0.000 1.051 360 V CA -0.873 61.427 62.300 0.001 0.000 0.893 360 V CB 1.891 33.649 31.823 -0.108 0.000 0.999 360 V HN 1.014 nan 8.190 nan 0.000 0.426 361 W N 5.707 126.895 121.300 -0.187 0.000 2.471 361 W HA 0.703 5.363 4.660 0.000 0.000 0.318 361 W C -1.805 174.538 176.519 -0.294 0.000 1.034 361 W CA -2.184 55.100 57.345 -0.100 0.000 1.224 361 W CB 1.810 31.316 29.460 0.078 0.000 1.335 361 W HN 0.636 nan 8.180 nan 0.000 0.452 362 F N 5.780 126.052 119.950 0.537 0.000 2.391 362 F HA 0.316 4.843 4.527 -0.000 0.000 0.359 362 F C 0.668 176.694 175.800 0.378 0.000 1.122 362 F CA -0.696 57.510 58.000 0.344 0.000 1.120 362 F CB 0.855 39.980 39.000 0.208 0.000 1.142 362 F HN 0.033 nan 8.300 nan 0.000 0.483 363 V N 2.371 122.483 119.914 0.330 0.000 2.581 363 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 363 V C -2.294 173.876 176.094 0.126 0.000 1.041 363 V CA -2.212 60.184 62.300 0.160 0.000 0.907 363 V CB 1.730 33.523 31.823 -0.051 0.000 0.994 363 V HN 0.390 nan 8.190 nan 0.000 0.442 364 P HA -0.021 nan 4.420 nan 0.000 0.215 364 P C 0.415 177.731 177.300 0.027 0.000 1.153 364 P CA 1.277 64.413 63.100 0.060 0.000 0.853 364 P CB 0.211 31.939 31.700 0.048 0.000 0.788 365 S N -1.540 114.163 115.700 0.005 0.000 2.532 365 S HA 0.208 4.678 4.470 -0.000 0.000 0.301 365 S C 0.806 175.389 174.600 -0.029 0.000 1.083 365 S CA -0.676 57.516 58.200 -0.014 0.000 1.025 365 S CB 1.947 65.134 63.200 -0.022 0.000 1.056 365 S HN -0.152 nan 8.310 nan 0.000 0.494 366 V N 3.006 122.904 119.914 -0.027 0.000 2.720 366 V HA -0.126 3.994 4.120 -0.000 0.000 0.256 366 V C 1.725 177.790 176.094 -0.048 0.000 1.082 366 V CA 1.833 64.111 62.300 -0.036 0.000 1.101 366 V CB -0.550 31.258 31.823 -0.026 0.000 0.693 366 V HN 0.802 nan 8.190 nan 0.000 0.479 367 K N -0.799 119.576 120.400 -0.042 0.000 2.044 367 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 367 K C 2.122 178.685 176.600 -0.062 0.000 1.049 367 K CA 1.720 57.980 56.287 -0.045 0.000 0.945 367 K CB -0.212 32.269 32.500 -0.032 0.000 0.724 367 K HN 0.395 nan 8.250 nan 0.000 0.440 368 M N 0.189 119.749 119.600 -0.067 0.000 2.200 368 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 368 M C 2.181 178.390 176.300 -0.151 0.000 1.066 368 M CA 1.449 56.692 55.300 -0.095 0.000 1.127 368 M CB -0.327 32.225 32.600 -0.079 0.000 1.379 368 M HN 0.327 nan 8.290 nan 0.000 0.420 369 G N 0.386 109.101 108.800 -0.142 0.000 2.491 369 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.218 369 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.218 369 G C 1.282 176.075 174.900 -0.178 0.000 1.180 369 G CA 1.618 46.608 45.100 -0.182 0.000 0.774 369 G HN 0.424 nan 8.290 nan 0.000 0.562 370 N N 0.877 119.502 118.700 -0.126 0.000 2.060 370 N HA -0.127 4.613 4.740 -0.000 0.000 0.195 370 N C 2.182 177.616 175.510 -0.126 0.000 1.028 370 N CA 1.986 54.968 53.050 -0.113 0.000 0.861 370 N CB -0.348 38.090 38.487 -0.082 0.000 1.029 370 N HN 0.580 nan 8.380 nan 0.000 0.428 371 E N -0.360 119.767 120.200 -0.121 0.000 2.051 371 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 371 E C 2.110 178.629 176.600 -0.135 0.000 0.991 371 E CA 1.082 57.417 56.400 -0.109 0.000 0.799 371 E CB -0.122 29.528 29.700 -0.083 0.000 0.748 371 E HN 0.455 nan 8.360 nan 0.000 0.449 372 I N 0.897 121.348 120.570 -0.198 0.000 2.315 372 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 372 I C 2.462 178.394 176.117 -0.309 0.000 1.117 372 I CA 0.676 61.829 61.300 -0.245 0.000 1.404 372 I CB -0.180 37.470 38.000 -0.583 0.000 1.071 372 I HN 0.087 nan 8.210 nan 0.000 0.419 373 A N 0.891 123.542 122.820 -0.281 0.000 1.873 373 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 373 A C 2.207 179.651 177.584 -0.233 0.000 1.186 373 A CA 1.189 53.078 52.037 -0.247 0.000 0.616 373 A CB -0.772 18.121 19.000 -0.179 0.000 0.823 373 A HN 0.369 nan 8.150 nan 0.000 0.442 374 L N -0.913 120.194 121.223 -0.194 0.000 2.275 374 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 374 L C 2.640 179.378 176.870 -0.220 0.000 1.119 374 L CA 0.795 55.531 54.840 -0.172 0.000 0.790 374 L CB -0.582 41.401 42.059 -0.128 0.000 0.919 374 L HN 0.648 nan 8.230 nan 0.000 0.443 375 C N 0.104 119.232 119.300 -0.287 0.000 2.457 375 C HA -0.057 4.403 4.460 -0.000 0.000 0.278 375 C C 2.604 177.244 174.990 -0.583 0.000 1.309 375 C CA 0.437 59.207 59.018 -0.413 0.000 1.735 375 C CB -0.599 26.869 27.740 -0.454 0.000 1.992 375 C HN 0.462 nan 8.230 nan 0.000 0.493 376 L N 0.057 120.926 121.223 -0.591 0.000 2.179 376 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 376 L C 2.756 179.418 176.870 -0.347 0.000 1.096 376 L CA 1.126 55.618 54.840 -0.581 0.000 0.779 376 L CB -0.747 40.906 42.059 -0.677 0.000 0.922 376 L HN 0.395 nan 8.230 nan 0.000 0.443 377 Q N -0.228 119.416 119.800 -0.261 0.000 2.226 377 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 377 Q C 2.297 178.206 176.000 -0.152 0.000 0.975 377 Q CA 1.068 56.773 55.803 -0.162 0.000 0.866 377 Q CB -0.012 28.649 28.738 -0.128 0.000 0.915 377 Q HN 0.345 nan 8.270 nan 0.000 0.440 378 R N -0.254 120.129 120.500 -0.195 0.000 2.148 378 R HA -0.049 4.291 4.340 -0.000 0.000 0.223 378 R C 1.758 177.963 176.300 -0.159 0.000 1.088 378 R CA 0.986 56.986 56.100 -0.166 0.000 0.985 378 R CB 0.029 30.218 30.300 -0.184 0.000 0.880 378 R HN 0.174 nan 8.270 nan 0.000 0.451 379 A N -0.827 121.872 122.820 -0.203 0.000 2.072 379 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 379 A C 1.424 178.953 177.584 -0.091 0.000 1.156 379 A CA 1.149 53.087 52.037 -0.164 0.000 0.701 379 A CB 0.143 19.007 19.000 -0.227 0.000 0.816 379 A HN 0.504 nan 8.150 nan 0.000 0.458 380 G N -1.592 107.160 108.800 -0.080 0.000 2.229 380 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.189 380 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.189 380 G C 0.157 175.055 174.900 -0.003 0.000 1.000 380 G CA 0.014 45.094 45.100 -0.033 0.000 0.663 380 G HN 0.295 nan 8.290 nan 0.000 0.493 381 K N 0.449 120.842 120.400 -0.012 0.000 2.237 381 K HA 0.488 4.808 4.320 -0.000 0.000 0.270 381 K C -0.003 176.631 176.600 0.058 0.000 1.015 381 K CA -0.359 55.968 56.287 0.066 0.000 0.949 381 K CB 1.467 34.014 32.500 0.078 0.000 0.976 381 K HN 0.162 nan 8.250 nan 0.000 0.472 382 K N 1.652 122.137 120.400 0.141 0.000 2.240 382 K HA 0.257 4.577 4.320 -0.000 0.000 0.271 382 K C -0.882 175.836 176.600 0.196 0.000 1.018 382 K CA -0.638 55.726 56.287 0.128 0.000 0.874 382 K CB 0.860 33.436 32.500 0.127 0.000 1.098 382 K HN 0.404 nan 8.250 nan 0.000 0.458 383 V N 2.732 122.709 119.914 0.105 0.000 2.864 383 V HA 0.770 4.890 4.120 -0.000 0.000 0.314 383 V C -0.485 175.622 176.094 0.022 0.000 1.073 383 V CA -0.922 61.436 62.300 0.097 0.000 0.956 383 V CB 1.390 33.215 31.823 0.003 0.000 1.023 383 V HN 0.705 nan 8.190 nan 0.000 0.435 384 I N 0.425 120.981 120.570 -0.024 0.000 2.730 384 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 384 I C -0.825 175.221 176.117 -0.118 0.000 1.089 384 I CA -0.863 60.378 61.300 -0.099 0.000 1.041 384 I CB 2.351 40.243 38.000 -0.179 0.000 1.235 384 I HN 0.673 nan 8.210 nan 0.000 0.423 385 Q N 4.640 124.373 119.800 -0.111 0.000 2.333 385 Q HA 0.693 5.033 4.340 -0.000 0.000 0.267 385 Q C -1.501 174.439 176.000 -0.100 0.000 1.012 385 Q CA -0.765 54.976 55.803 -0.103 0.000 0.824 385 Q CB 3.284 31.970 28.738 -0.088 0.000 1.290 385 Q HN 0.572 nan 8.270 nan 0.000 0.449 386 L N 2.597 123.763 121.223 -0.096 0.000 2.356 386 L HA 0.453 4.793 4.340 -0.000 0.000 0.277 386 L C -0.355 176.489 176.870 -0.043 0.000 0.996 386 L CA -0.823 53.972 54.840 -0.075 0.000 0.822 386 L CB 1.438 43.444 42.059 -0.088 0.000 1.256 386 L HN 0.545 nan 8.230 nan 0.000 0.413 404 D N 0.715 121.318 120.400 0.338 0.000 2.454 404 D HA 0.245 4.885 4.640 -0.000 0.000 0.214 404 D C -0.414 176.053 176.300 0.279 0.000 1.088 404 D CA 0.844 54.974 54.000 0.217 0.000 0.855 404 D CB 1.131 42.087 40.800 0.261 0.000 1.025 404 D HN 0.055 nan 8.370 nan 0.000 0.502 405 F N -0.125 120.076 119.950 0.419 0.000 2.626 405 F HA 0.409 4.936 4.527 0.000 0.000 0.311 405 F C -0.625 175.312 175.800 0.229 0.000 1.088 405 F CA -0.969 57.229 58.000 0.330 0.000 0.949 405 F CB 2.397 41.516 39.000 0.199 0.000 1.322 405 F HN -0.460 nan 8.300 nan 0.000 0.461 406 V N 2.824 122.900 119.914 0.270 0.000 2.588 406 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 406 V C -1.227 174.887 176.094 0.033 0.000 1.042 406 V CA -0.792 61.485 62.300 -0.039 0.000 0.877 406 V CB 2.161 33.784 31.823 -0.333 0.000 0.996 406 V HN 0.465 nan 8.190 nan 0.000 0.425 407 V N 4.323 124.212 119.914 -0.042 0.000 2.376 407 V HA 0.677 4.797 4.120 -0.000 0.000 0.287 407 V C -0.086 175.942 176.094 -0.110 0.000 1.015 407 V CA -0.124 62.141 62.300 -0.058 0.000 0.834 407 V CB 1.771 33.538 31.823 -0.093 0.000 1.001 407 V HN 0.999 nan 8.190 nan 0.000 0.428 408 T N 1.826 116.302 114.554 -0.131 0.000 2.883 408 T HA 0.363 4.713 4.350 -0.000 0.000 0.301 408 T C 0.929 175.657 174.700 0.048 0.000 1.158 408 T CA 0.023 62.080 62.100 -0.071 0.000 1.007 408 T CB 2.055 70.871 68.868 -0.088 0.000 1.186 408 T HN 0.705 nan 8.240 nan 0.000 0.499 409 T N -1.878 112.733 114.554 0.096 0.000 3.031 409 T HA 0.274 4.623 4.350 -0.000 0.000 0.254 409 T C -0.038 174.791 174.700 0.214 0.000 1.060 409 T CA 0.419 62.609 62.100 0.151 0.000 1.135 409 T CB 0.081 68.989 68.868 0.067 0.000 0.896 409 T HN 0.449 nan 8.240 nan 0.000 0.472 410 D N 0.074 120.590 120.400 0.194 0.000 2.753 410 D HA 0.595 5.235 4.640 -0.000 0.000 0.224 410 D C -0.425 176.007 176.300 0.220 0.000 1.213 410 D CA -0.777 53.328 54.000 0.175 0.000 0.833 410 D CB 2.103 42.943 40.800 0.066 0.000 1.607 410 D HN 0.269 nan 8.370 nan 0.000 0.463 411 I N -0.758 119.956 120.570 0.239 0.000 4.701 411 I HA 0.829 4.999 4.170 -0.000 0.000 0.198 411 I C 0.742 176.988 176.117 0.215 0.000 1.312 411 I CA -0.772 60.672 61.300 0.239 0.000 1.480 411 I CB -0.300 37.884 38.000 0.307 0.000 1.461 411 I HN 0.407 nan 8.210 nan 0.000 0.513 419 K N 2.018 122.722 120.400 0.507 0.000 2.578 419 K HA 1.003 5.323 4.320 -0.000 0.000 0.287 419 K C -1.612 175.252 176.600 0.440 0.000 1.010 419 K CA -1.079 55.443 56.287 0.391 0.000 0.889 419 K CB 2.143 34.778 32.500 0.225 0.000 1.514 419 K HN 0.667 nan 8.250 nan 0.000 0.424 420 A N 0.364 123.401 122.820 0.362 0.000 2.889 420 A HA 0.663 4.983 4.320 -0.000 0.000 0.235 420 A C 0.119 177.809 177.584 0.177 0.000 1.307 420 A CA -0.366 51.843 52.037 0.287 0.000 0.917 420 A CB 1.063 20.272 19.000 0.348 0.000 1.546 420 A HN 0.643 nan 8.150 nan 0.000 0.472 421 S N -1.352 114.442 115.700 0.156 0.000 2.604 421 S HA 0.271 4.741 4.470 -0.000 0.000 0.235 421 S C 0.570 175.274 174.600 0.174 0.000 1.043 421 S CA -0.192 58.103 58.200 0.159 0.000 0.997 421 S CB 0.221 63.520 63.200 0.165 0.000 0.956 421 S HN 0.567 nan 8.310 nan 0.000 0.535 422 R N 1.072 121.643 120.500 0.120 0.000 2.744 422 R HA 0.681 5.021 4.340 -0.000 0.000 0.279 422 R C -2.046 174.296 176.300 0.069 0.000 0.977 422 R CA -0.259 55.867 56.100 0.043 0.000 0.906 422 R CB 1.904 32.050 30.300 -0.257 0.000 1.197 422 R HN 0.012 nan 8.270 nan 0.000 0.463 423 V N 5.401 125.401 119.914 0.143 0.000 2.525 423 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 423 V C -0.292 175.871 176.094 0.116 0.000 1.034 423 V CA -0.666 61.777 62.300 0.238 0.000 0.863 423 V CB 1.950 34.071 31.823 0.497 0.000 0.999 423 V HN 0.637 nan 8.190 nan 0.000 0.423 424 I N 3.989 124.546 120.570 -0.021 0.000 2.312 424 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 424 I C -0.661 175.429 176.117 -0.046 0.000 1.008 424 I CA -0.158 60.994 61.300 -0.246 0.000 1.226 424 I CB 1.409 38.953 38.000 -0.760 0.000 1.371 424 I HN 0.495 nan 8.210 nan 0.000 0.468 425 D N 4.092 124.478 120.400 -0.024 0.000 2.440 425 D HA 0.175 4.815 4.640 -0.000 0.000 0.239 425 D C 1.016 177.375 176.300 0.099 0.000 1.084 425 D CA -0.316 53.772 54.000 0.146 0.000 0.843 425 D CB 1.590 42.482 40.800 0.152 0.000 1.097 425 D HN 0.533 nan 8.370 nan 0.000 0.531 426 S N 3.311 119.130 115.700 0.198 0.000 2.474 426 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 426 S C 0.916 175.586 174.600 0.116 0.000 0.997 426 S CA 0.030 58.336 58.200 0.176 0.000 0.949 426 S CB -0.094 63.256 63.200 0.250 0.000 0.766 426 S HN 0.611 nan 8.310 nan 0.000 0.517 427 R N 0.605 121.164 120.500 0.097 0.000 3.531 427 R HA -0.090 4.250 4.340 -0.000 0.000 0.280 427 R C -0.935 175.389 176.300 0.039 0.000 1.130 427 R CA 0.883 57.007 56.100 0.040 0.000 0.757 427 R CB -2.256 28.054 30.300 0.016 0.000 1.218 427 R HN 0.609 nan 8.270 nan 0.000 0.454 428 K N -0.073 120.362 120.400 0.057 0.000 2.546 428 K HA 0.445 4.765 4.320 -0.000 0.000 0.264 428 K C -0.636 175.994 176.600 0.050 0.000 0.937 428 K CA -0.309 56.008 56.287 0.050 0.000 0.833 428 K CB 2.510 35.048 32.500 0.063 0.000 1.378 428 K HN 0.212 nan 8.250 nan 0.000 0.432 429 S N -0.674 115.042 115.700 0.026 0.000 2.596 429 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 429 S C -1.168 173.434 174.600 0.003 0.000 1.155 429 S CA -0.844 57.367 58.200 0.017 0.000 0.827 429 S CB 1.626 64.823 63.200 -0.006 0.000 1.130 429 S HN 0.173 nan 8.310 nan 0.000 0.467 430 V N 2.333 122.245 119.914 -0.004 0.000 2.370 430 V HA 0.565 4.685 4.120 -0.000 0.000 0.279 430 V C -0.273 175.807 176.094 -0.023 0.000 1.029 430 V CA -0.425 61.867 62.300 -0.013 0.000 0.870 430 V CB 0.982 32.795 31.823 -0.017 0.000 0.984 430 V HN 0.958 nan 8.190 nan 0.000 0.451 431 K N 6.079 126.465 120.400 -0.023 0.000 2.378 431 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 431 K C -3.060 173.520 176.600 -0.033 0.000 0.931 431 K CA -2.029 54.245 56.287 -0.022 0.000 0.794 431 K CB 2.318 34.806 32.500 -0.020 0.000 1.181 431 K HN 0.288 nan 8.250 nan 0.000 0.425 432 P HA -0.045 nan 4.420 nan 0.000 0.263 432 P C -0.578 176.657 177.300 -0.108 0.000 1.195 432 P CA 0.220 63.260 63.100 -0.101 0.000 0.762 432 P CB 0.639 32.251 31.700 -0.147 0.000 0.799 433 T N 0.821 115.305 114.554 -0.117 0.000 2.924 433 T HA 0.698 5.048 4.350 -0.000 0.000 0.291 433 T C -0.001 174.591 174.700 -0.180 0.000 1.045 433 T CA -0.928 61.108 62.100 -0.106 0.000 1.015 433 T CB 1.147 69.983 68.868 -0.055 0.000 1.103 433 T HN 0.156 nan 8.240 nan 0.000 0.496 434 I N 1.934 122.396 120.570 -0.179 0.000 2.339 434 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 434 I C -0.204 175.823 176.117 -0.150 0.000 0.994 434 I CA -0.937 60.199 61.300 -0.274 0.000 1.191 434 I CB 1.134 38.951 38.000 -0.304 0.000 1.343 434 I HN 0.496 nan 8.210 nan 0.000 0.458 435 I N 5.176 125.656 120.570 -0.150 0.000 2.437 435 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 435 I C -0.278 175.828 176.117 -0.018 0.000 0.984 435 I CA -0.375 60.890 61.300 -0.059 0.000 1.214 435 I CB 1.826 39.803 38.000 -0.038 0.000 1.365 435 I HN 0.493 nan 8.210 nan 0.000 0.469 436 T N 3.921 118.491 114.554 0.026 0.000 3.077 436 T HA 0.213 4.563 4.350 -0.000 0.000 0.359 436 T C 0.290 175.025 174.700 0.059 0.000 1.108 436 T CA -0.508 61.633 62.100 0.069 0.000 1.170 436 T CB 0.646 69.570 68.868 0.093 0.000 1.045 436 T HN 0.493 nan 8.240 nan 0.000 0.505 437 E N 1.361 121.597 120.200 0.060 0.000 2.465 437 E HA 0.280 4.630 4.350 -0.000 0.000 0.191 437 E C 1.519 178.153 176.600 0.058 0.000 1.053 437 E CA 0.161 56.591 56.400 0.050 0.000 0.869 437 E CB 0.848 30.573 29.700 0.042 0.000 0.977 437 E HN 0.930 nan 8.360 nan 0.000 0.483 438 G N 1.132 109.978 108.800 0.077 0.000 4.278 438 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.160 438 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.160 438 G C -0.245 174.726 174.900 0.117 0.000 2.002 438 G CA -0.582 44.566 45.100 0.081 0.000 1.013 438 G HN 0.140 nan 8.290 nan 0.000 0.315 439 E N 1.346 121.627 120.200 0.135 0.000 2.191 439 E HA 0.582 4.932 4.350 -0.000 0.000 0.278 439 E C 0.630 177.380 176.600 0.250 0.000 0.972 439 E CA 0.329 56.852 56.400 0.204 0.000 0.804 439 E CB 1.254 31.065 29.700 0.184 0.000 1.110 439 E HN 0.613 nan 8.360 nan 0.000 0.394 440 G N 3.312 112.339 108.800 0.377 0.000 2.432 440 G HA2 0.326 4.286 3.960 -0.000 0.000 0.239 440 G HA3 0.326 4.286 3.960 -0.000 0.000 0.239 440 G C -0.555 174.570 174.900 0.374 0.000 1.291 440 G CA -0.236 45.113 45.100 0.414 0.000 0.863 440 G HN 0.458 nan 8.290 nan 0.000 0.560 441 R N 1.196 121.684 120.500 -0.021 0.000 2.512 441 R HA 0.251 4.591 4.340 -0.000 0.000 0.291 441 R C -1.044 175.015 176.300 -0.402 0.000 1.097 441 R CA -0.709 55.327 56.100 -0.106 0.000 0.940 441 R CB 2.346 32.671 30.300 0.041 0.000 1.198 441 R HN 0.395 nan 8.270 nan 0.000 0.429 442 V N 5.198 124.730 119.914 -0.637 0.000 2.470 442 V HA 0.164 4.283 4.120 -0.000 0.000 0.276 442 V C 0.298 176.266 176.094 -0.210 0.000 1.040 442 V CA 0.061 62.069 62.300 -0.487 0.000 1.008 442 V CB 0.717 32.246 31.823 -0.491 0.000 0.990 442 V HN 0.520 nan 8.190 nan 0.000 0.477 443 I N 5.403 125.870 120.570 -0.171 0.000 2.648 443 I HA 0.463 4.633 4.170 -0.000 0.000 0.304 443 I C -0.318 175.731 176.117 -0.114 0.000 1.009 443 I CA -0.399 60.839 61.300 -0.104 0.000 1.114 443 I CB 1.835 39.799 38.000 -0.061 0.000 1.293 443 I HN 0.447 nan 8.210 nan 0.000 0.449 444 L N 6.442 127.600 121.223 -0.108 0.000 2.259 444 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 444 L C 0.723 177.556 176.870 -0.062 0.000 1.051 444 L CA -0.352 54.431 54.840 -0.095 0.000 0.824 444 L CB 0.559 42.549 42.059 -0.116 0.000 1.206 444 L HN 0.755 nan 8.230 nan 0.000 0.429 445 G N 2.675 111.446 108.800 -0.048 0.000 2.653 445 G HA2 0.191 4.151 3.960 -0.000 0.000 0.265 445 G HA3 0.191 4.151 3.960 -0.000 0.000 0.265 445 G C -0.125 174.764 174.900 -0.019 0.000 1.237 445 G CA -0.540 44.542 45.100 -0.029 0.000 0.946 445 G HN 0.623 nan 8.290 nan 0.000 0.522 446 E N 0.292 120.487 120.200 -0.009 0.000 2.442 446 E HA 0.080 4.430 4.350 -0.000 0.000 0.260 446 E C -2.121 174.480 176.600 0.001 0.000 1.148 446 E CA -0.837 55.562 56.400 -0.002 0.000 0.976 446 E CB 0.081 29.784 29.700 0.005 0.000 0.967 446 E HN 0.157 nan 8.360 nan 0.000 0.454 447 P HA -0.057 nan 4.420 nan 0.000 0.263 447 P C -1.077 176.234 177.300 0.018 0.000 1.195 447 P CA 0.465 63.572 63.100 0.013 0.000 0.762 447 P CB 0.576 32.288 31.700 0.019 0.000 0.799 448 S N 1.809 117.519 115.700 0.018 0.000 2.599 448 S HA 0.803 5.273 4.470 -0.000 0.000 0.287 448 S C -0.528 174.087 174.600 0.025 0.000 1.105 448 S CA -1.097 57.117 58.200 0.022 0.000 0.899 448 S CB 1.663 64.874 63.200 0.018 0.000 1.100 448 S HN 0.435 nan 8.310 nan 0.000 0.482 449 A N 1.505 124.344 122.820 0.031 0.000 2.477 449 A HA 0.547 4.867 4.320 -0.000 0.000 0.246 449 A C 0.752 178.345 177.584 0.014 0.000 1.078 449 A CA -0.225 51.831 52.037 0.032 0.000 0.770 449 A CB -0.566 18.462 19.000 0.047 0.000 1.011 449 A HN 1.737 nan 8.150 nan 0.000 0.494 450 V N 1.226 121.139 119.914 -0.002 0.000 3.385 450 V HA 0.610 4.730 4.120 -0.000 0.000 0.301 450 V C 0.740 176.815 176.094 -0.032 0.000 1.082 450 V CA -0.068 62.215 62.300 -0.028 0.000 1.085 450 V CB 0.212 32.001 31.823 -0.056 0.000 1.152 450 V HN 1.105 nan 8.190 nan 0.000 0.465 451 T N -0.765 113.763 114.554 -0.044 0.000 2.788 451 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 451 T C 1.145 175.794 174.700 -0.086 0.000 0.984 451 T CA -0.060 62.015 62.100 -0.043 0.000 0.972 451 T CB 1.134 69.990 68.868 -0.019 0.000 1.039 451 T HN 1.307 nan 8.240 nan 0.000 0.530 452 A N 0.562 123.326 122.820 -0.093 0.000 1.874 452 A HA 0.329 4.649 4.320 -0.000 0.000 0.214 452 A C 2.581 180.067 177.584 -0.163 0.000 1.189 452 A CA 1.221 53.168 52.037 -0.150 0.000 0.615 452 A CB -1.461 17.457 19.000 -0.137 0.000 0.830 452 A HN 1.140 nan 8.150 nan 0.000 0.443 453 A N -0.670 122.081 122.820 -0.114 0.000 2.070 453 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 453 A C 2.391 179.893 177.584 -0.136 0.000 1.159 453 A CA 2.088 54.058 52.037 -0.111 0.000 0.656 453 A CB -0.662 18.303 19.000 -0.058 0.000 0.800 453 A HN 0.564 nan 8.150 nan 0.000 0.453 454 S N -0.502 115.120 115.700 -0.130 0.000 2.362 454 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 454 S C 2.144 176.624 174.600 -0.200 0.000 1.032 454 S CA 1.199 59.309 58.200 -0.149 0.000 0.973 454 S CB -0.409 62.715 63.200 -0.127 0.000 0.849 454 S HN 0.781 nan 8.310 nan 0.000 0.465 455 A N 1.132 123.832 122.820 -0.200 0.000 2.067 455 A HA 0.308 4.628 4.320 -0.000 0.000 0.219 455 A C 2.335 179.761 177.584 -0.264 0.000 1.158 455 A CA 1.571 53.477 52.037 -0.218 0.000 0.661 455 A CB -1.072 17.805 19.000 -0.204 0.000 0.801 455 A HN 0.731 nan 8.150 nan 0.000 0.452 456 A N -1.005 121.655 122.820 -0.266 0.000 1.930 456 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 456 A C 2.078 179.519 177.584 -0.238 0.000 1.175 456 A CA 1.828 53.707 52.037 -0.263 0.000 0.627 456 A CB -0.388 18.480 19.000 -0.219 0.000 0.815 456 A HN 0.475 nan 8.150 nan 0.000 0.443 457 Q N -0.493 119.167 119.800 -0.232 0.000 2.224 457 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 457 Q C 2.220 178.100 176.000 -0.200 0.000 0.970 457 Q CA 1.246 56.924 55.803 -0.208 0.000 0.865 457 Q CB -0.136 28.481 28.738 -0.202 0.000 0.922 457 Q HN 0.671 nan 8.270 nan 0.000 0.445 458 R N -0.347 119.963 120.500 -0.316 0.000 2.057 458 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 458 R C 2.240 178.474 176.300 -0.110 0.000 1.136 458 R CA 1.678 57.502 56.100 -0.461 0.000 0.952 458 R CB -0.229 29.595 30.300 -0.793 0.000 0.848 458 R HN 0.222 nan 8.270 nan 0.000 0.430 459 R N 0.154 120.512 120.500 -0.236 0.000 2.115 459 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 459 R C 2.048 178.246 176.300 -0.169 0.000 1.111 459 R CA 1.691 57.561 56.100 -0.383 0.000 0.976 459 R CB -1.094 28.543 30.300 -1.104 0.000 0.870 459 R HN 0.196 nan 8.270 nan 0.000 0.445 460 G N 0.579 109.292 108.800 -0.145 0.000 2.527 460 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 460 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 460 G C 1.255 176.157 174.900 0.003 0.000 1.117 460 G CA 0.308 45.363 45.100 -0.075 0.000 0.759 460 G HN 0.287 nan 8.290 nan 0.000 0.556 461 R N 0.016 120.553 120.500 0.062 0.000 2.115 461 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 461 R C 1.533 177.903 176.300 0.116 0.000 1.100 461 R CA 1.331 57.505 56.100 0.122 0.000 0.980 461 R CB -0.329 30.099 30.300 0.212 0.000 0.875 461 R HN 0.510 nan 8.270 nan 0.000 0.445 462 T N -4.092 110.526 114.554 0.107 0.000 2.937 462 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 462 T C 0.855 175.593 174.700 0.063 0.000 1.012 462 T CA -0.090 62.072 62.100 0.102 0.000 0.997 462 T CB 2.026 70.974 68.868 0.133 0.000 1.136 462 T HN 0.295 nan 8.240 nan 0.000 0.551 463 G N 0.733 109.572 108.800 0.064 0.000 2.182 463 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 463 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 463 G C 0.055 174.976 174.900 0.034 0.000 1.042 463 G CA 0.229 45.355 45.100 0.044 0.000 0.775 463 G HN 0.899 nan 8.290 nan 0.000 0.501 472 E N 0.798 121.103 120.200 0.175 0.000 2.277 472 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 472 E C -1.496 175.240 176.600 0.227 0.000 0.901 472 E CA -1.132 55.371 56.400 0.171 0.000 0.782 472 E CB 2.634 32.433 29.700 0.164 0.000 1.228 472 E HN 0.463 nan 8.360 nan 0.000 0.424 473 Y N 1.497 121.836 120.300 0.065 0.000 2.307 473 Y HA 0.335 4.885 4.550 0.000 0.000 0.323 473 Y C -1.633 174.322 175.900 0.091 0.000 1.100 473 Y CA -1.023 57.136 58.100 0.098 0.000 1.140 473 Y CB 0.763 39.316 38.460 0.154 0.000 1.159 473 Y HN 0.587 nan 8.280 nan 0.000 0.436 474 C N 6.784 125.845 119.300 -0.398 0.000 2.379 474 C HA 0.761 5.221 4.460 -0.000 0.000 0.323 474 C C -1.041 173.664 174.990 -0.475 0.000 1.262 474 C CA -0.872 57.892 59.018 -0.422 0.000 1.581 474 C CB -0.586 26.982 27.740 -0.286 0.000 2.221 474 C HN 0.776 nan 8.230 nan 0.000 0.497 475 Y N -0.210 119.821 120.300 -0.449 0.000 2.524 475 Y HA 0.778 5.328 4.550 -0.000 0.000 0.347 475 Y C 0.263 176.040 175.900 -0.205 0.000 1.005 475 Y CA -0.623 57.275 58.100 -0.337 0.000 1.025 475 Y CB 1.134 39.392 38.460 -0.336 0.000 1.275 475 Y HN 0.605 nan 8.280 nan 0.000 0.460 476 G N 1.306 110.116 108.800 0.016 0.000 2.729 476 G HA2 0.368 4.328 3.960 -0.000 0.000 0.211 476 G HA3 0.368 4.328 3.960 -0.000 0.000 0.211 476 G C 0.555 175.464 174.900 0.016 0.000 1.182 476 G CA 0.067 45.161 45.100 -0.010 0.000 0.851 476 G HN 1.063 nan 8.290 nan 0.000 0.607 477 G N -0.795 108.032 108.800 0.045 0.000 2.651 477 G HA2 0.479 4.439 3.960 -0.000 0.000 0.260 477 G HA3 0.479 4.439 3.960 -0.000 0.000 0.260 477 G C -0.688 174.168 174.900 -0.074 0.000 1.216 477 G CA -0.417 44.703 45.100 0.034 0.000 0.913 477 G HN 0.307 nan 8.290 nan 0.000 0.535 478 H N -1.453 117.660 119.070 0.072 0.000 2.595 478 H HA 0.353 4.909 4.556 -0.000 0.000 0.346 478 H C 0.488 175.805 175.328 -0.018 0.000 1.181 478 H CA -0.331 55.737 56.048 0.032 0.000 1.242 478 H CB 1.799 31.589 29.762 0.046 0.000 1.652 478 H HN 0.575 nan 8.280 nan 0.000 0.548 479 T N 0.650 115.250 114.554 0.075 0.000 2.795 479 T HA -0.003 4.347 4.350 -0.000 0.000 0.314 479 T C 0.130 174.848 174.700 0.030 0.000 1.069 479 T CA -0.208 61.891 62.100 -0.001 0.000 1.071 479 T CB 0.078 68.913 68.868 -0.054 0.000 0.988 479 T HN 0.734 nan 8.240 nan 0.000 0.543 480 N N 1.753 120.456 118.700 0.006 0.000 2.455 480 N HA 0.150 4.890 4.740 -0.000 0.000 0.285 480 N C -0.354 175.161 175.510 0.008 0.000 1.080 480 N CA -0.399 52.659 53.050 0.014 0.000 0.932 480 N CB 1.921 40.422 38.487 0.024 0.000 1.610 480 N HN 0.560 nan 8.380 nan 0.000 0.493 481 E N 1.412 121.617 120.200 0.007 0.000 2.415 481 E HA 0.087 4.437 4.350 -0.000 0.000 0.197 481 E C -0.671 175.940 176.600 0.019 0.000 1.007 481 E CA 0.157 56.561 56.400 0.006 0.000 0.890 481 E CB 0.138 29.833 29.700 -0.007 0.000 0.891 481 E HN 0.701 nan 8.360 nan 0.000 0.496 482 D N -0.440 119.975 120.400 0.026 0.000 2.455 482 D HA 0.001 4.641 4.640 -0.000 0.000 0.241 482 D C 0.368 176.710 176.300 0.071 0.000 1.138 482 D CA 0.609 54.634 54.000 0.041 0.000 0.877 482 D CB 0.640 41.464 40.800 0.039 0.000 1.187 482 D HN -0.125 nan 8.370 nan 0.000 0.451 483 D N 0.617 121.077 120.400 0.101 0.000 2.042 483 D HA -0.001 4.639 4.640 -0.000 0.000 0.351 483 D C 1.561 178.031 176.300 0.284 0.000 1.053 483 D CA -0.021 54.098 54.000 0.199 0.000 0.903 483 D CB -0.026 40.928 40.800 0.258 0.000 1.749 483 D HN 0.325 nan 8.370 nan 0.000 0.537 484 S N 1.332 117.139 115.700 0.178 0.000 2.409 484 S HA -0.256 4.214 4.470 -0.000 0.000 0.237 484 S C 1.599 176.369 174.600 0.283 0.000 1.060 484 S CA 1.698 60.027 58.200 0.215 0.000 1.052 484 S CB -0.651 62.695 63.200 0.243 0.000 0.871 484 S HN 0.505 nan 8.310 nan 0.000 0.465 485 N N 0.726 119.543 118.700 0.196 0.000 2.348 485 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 485 N C 0.812 176.392 175.510 0.117 0.000 1.019 485 N CA 0.515 53.642 53.050 0.129 0.000 0.880 485 N CB -1.217 37.317 38.487 0.079 0.000 0.965 485 N HN 0.408 nan 8.380 nan 0.000 0.437 486 C N 0.797 120.205 119.300 0.180 0.000 2.679 486 C HA 0.412 4.872 4.460 -0.000 0.000 0.417 486 C C 2.077 177.093 174.990 0.044 0.000 1.302 486 C CA 0.015 59.083 59.018 0.082 0.000 1.973 486 C CB -0.144 27.595 27.740 -0.000 0.000 2.715 486 C HN 0.570 nan 8.230 nan 0.000 0.628 487 A N 2.846 125.614 122.820 -0.087 0.000 2.016 487 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 487 A C 2.049 179.525 177.584 -0.181 0.000 1.162 487 A CA 1.051 52.993 52.037 -0.159 0.000 0.662 487 A CB -0.652 18.183 19.000 -0.275 0.000 0.812 487 A HN 1.018 nan 8.150 nan 0.000 0.450 488 H N -1.725 117.207 119.070 -0.230 0.000 2.456 488 H HA -0.179 4.377 4.556 0.000 0.000 0.296 488 H C 1.744 176.916 175.328 -0.260 0.000 1.079 488 H CA 1.503 57.360 56.048 -0.318 0.000 1.322 488 H CB -0.105 29.343 29.762 -0.523 0.000 1.388 488 H HN 0.823 nan 8.280 nan 0.000 0.538 489 W N 0.765 122.118 121.300 0.089 0.000 2.407 489 W HA -0.107 4.553 4.660 -0.000 0.000 0.305 489 W C 2.599 179.200 176.519 0.136 0.000 1.196 489 W CA 0.949 58.352 57.345 0.097 0.000 1.311 489 W CB -0.336 29.173 29.460 0.082 0.000 1.135 489 W HN -0.031 nan 8.180 nan 0.000 0.514 490 T N 0.181 114.905 114.554 0.283 0.000 2.857 490 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 490 T C 1.307 175.988 174.700 -0.032 0.000 1.048 490 T CA 1.373 63.548 62.100 0.126 0.000 1.139 490 T CB -0.330 68.602 68.868 0.105 0.000 0.874 490 T HN 0.205 nan 8.240 nan 0.000 0.455 491 E N 0.978 121.172 120.200 -0.010 0.000 2.204 491 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 491 E C 2.422 179.029 176.600 0.011 0.000 0.990 491 E CA 0.775 57.151 56.400 -0.040 0.000 0.821 491 E CB -0.133 29.540 29.700 -0.046 0.000 0.750 491 E HN 0.499 nan 8.360 nan 0.000 0.477 492 A N 1.246 124.132 122.820 0.110 0.000 1.929 492 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 492 A C 2.069 179.804 177.584 0.252 0.000 1.176 492 A CA 0.643 52.805 52.037 0.209 0.000 0.628 492 A CB -0.102 19.068 19.000 0.284 0.000 0.816 492 A HN 0.001 nan 8.150 nan 0.000 0.444 493 R N -0.244 120.382 120.500 0.211 0.000 2.073 493 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 493 R C 1.979 178.230 176.300 -0.083 0.000 1.134 493 R CA 1.540 57.666 56.100 0.042 0.000 0.952 493 R CB -0.735 29.585 30.300 0.033 0.000 0.850 493 R HN 0.634 nan 8.270 nan 0.000 0.433 494 I N 0.527 120.884 120.570 -0.356 0.000 2.248 494 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 494 I C 2.525 178.549 176.117 -0.154 0.000 1.107 494 I CA 1.465 62.461 61.300 -0.506 0.000 1.373 494 I CB -0.188 37.377 38.000 -0.725 0.000 1.055 494 I HN 0.178 nan 8.210 nan 0.000 0.418 495 M N -0.559 119.033 119.600 -0.012 0.000 2.193 495 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 495 M C 2.338 178.677 176.300 0.064 0.000 1.071 495 M CA 1.609 56.956 55.300 0.078 0.000 1.140 495 M CB -0.141 32.508 32.600 0.082 0.000 1.369 495 M HN 0.256 nan 8.290 nan 0.000 0.423 496 L N -0.024 121.248 121.223 0.080 0.000 2.217 496 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 496 L C 1.350 178.253 176.870 0.055 0.000 1.107 496 L CA 0.990 55.886 54.840 0.093 0.000 0.783 496 L CB -0.339 41.807 42.059 0.144 0.000 0.919 496 L HN 0.244 nan 8.230 nan 0.000 0.442 497 D N -0.001 120.418 120.400 0.032 0.000 2.310 497 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 497 D C 0.997 177.311 176.300 0.023 0.000 0.965 497 D CA 0.867 54.884 54.000 0.028 0.000 0.879 497 D CB -0.006 40.831 40.800 0.060 0.000 0.921 497 D HN 0.274 nan 8.370 nan 0.000 0.510 498 N N 0.555 119.270 118.700 0.024 0.000 2.380 498 N HA 0.088 4.828 4.740 -0.000 0.000 0.255 498 N C -0.436 175.097 175.510 0.039 0.000 1.158 498 N CA -0.067 53.001 53.050 0.029 0.000 0.878 498 N CB 1.139 39.648 38.487 0.036 0.000 1.138 498 N HN 0.121 nan 8.380 nan 0.000 0.509 499 I N 1.036 121.630 120.570 0.041 0.000 2.330 499 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 499 I C 0.192 176.342 176.117 0.055 0.000 1.025 499 I CA -0.508 60.813 61.300 0.035 0.000 1.197 499 I CB 0.489 38.516 38.000 0.044 0.000 1.358 499 I HN -0.157 nan 8.210 nan 0.000 0.467 500 N N 7.428 126.154 118.700 0.044 0.000 2.440 500 N HA 0.259 4.999 4.740 -0.000 0.000 0.265 500 N C -0.497 175.059 175.510 0.078 0.000 1.239 500 N CA 0.247 53.328 53.050 0.050 0.000 0.909 500 N CB 0.735 39.244 38.487 0.036 0.000 1.066 500 N HN 0.466 nan 8.380 nan 0.000 0.474 501 M N 2.699 122.348 119.600 0.082 0.000 2.530 501 M HA 0.471 4.951 4.480 -0.000 0.000 0.307 501 M C -2.154 174.187 176.300 0.067 0.000 1.161 501 M CA -1.781 53.581 55.300 0.103 0.000 0.903 501 M CB 2.017 34.691 32.600 0.124 0.000 1.711 501 M HN 0.366 nan 8.290 nan 0.000 0.451 502 P HA 0.218 nan 4.420 nan 0.000 0.286 502 P C -0.277 177.043 177.300 0.033 0.000 1.293 502 P CA -0.057 63.069 63.100 0.043 0.000 0.770 502 P CB 0.152 31.878 31.700 0.043 0.000 1.206 503 N N -2.496 116.218 118.700 0.024 0.000 2.805 503 N HA -0.315 4.425 4.740 -0.000 0.000 0.241 503 N C 0.920 176.440 175.510 0.015 0.000 1.007 503 N CA 3.158 56.218 53.050 0.017 0.000 0.961 503 N CB -1.914 36.582 38.487 0.016 0.000 1.121 503 N HN 0.912 nan 8.380 nan 0.000 0.600 504 G N -1.150 107.662 108.800 0.019 0.000 2.258 504 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.233 504 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.233 504 G C 0.074 174.983 174.900 0.015 0.000 1.006 504 G CA 0.183 45.292 45.100 0.015 0.000 0.620 504 G HN 0.550 nan 8.290 nan 0.000 0.511 505 L N 1.383 122.615 121.223 0.016 0.000 2.499 505 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 505 L C 0.850 177.731 176.870 0.019 0.000 1.234 505 L CA 0.153 55.001 54.840 0.013 0.000 0.839 505 L CB 0.428 42.493 42.059 0.011 0.000 1.104 505 L HN 0.302 nan 8.230 nan 0.000 0.500 506 I N 1.914 122.490 120.570 0.010 0.000 2.404 506 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 506 I C 0.213 176.336 176.117 0.010 0.000 0.992 506 I CA -0.627 60.680 61.300 0.012 0.000 1.149 506 I CB 1.570 39.567 38.000 -0.005 0.000 1.315 506 I HN 0.538 nan 8.210 nan 0.000 0.446 507 A N 5.789 128.628 122.820 0.033 0.000 2.440 507 A HA 0.374 4.694 4.320 -0.000 0.000 0.251 507 A C -0.073 177.519 177.584 0.012 0.000 1.089 507 A CA -0.190 51.873 52.037 0.042 0.000 0.779 507 A CB 0.363 19.425 19.000 0.103 0.000 1.022 507 A HN 0.806 nan 8.150 nan 0.000 0.492 508 Q N 0.455 120.268 119.800 0.021 0.000 2.193 508 Q HA 0.455 4.795 4.340 -0.000 0.000 0.246 508 Q C -0.825 175.264 176.000 0.149 0.000 0.959 508 Q CA -0.724 55.081 55.803 0.002 0.000 0.904 508 Q CB 0.932 29.675 28.738 0.009 0.000 1.238 508 Q HN 0.669 nan 8.270 nan 0.000 0.469 509 F N 0.600 120.582 119.950 0.054 0.000 2.480 509 F HA -0.042 4.485 4.527 -0.000 0.000 0.319 509 F C 0.534 176.421 175.800 0.145 0.000 1.230 509 F CA -0.719 57.335 58.000 0.090 0.000 1.285 509 F CB -0.120 38.910 39.000 0.050 0.000 1.208 509 F HN 0.423 nan 8.300 nan 0.000 0.579 510 Y N 2.313 122.746 120.300 0.221 0.000 2.717 510 Y HA -0.063 4.487 4.550 -0.000 0.000 0.330 510 Y C 1.544 177.506 175.900 0.105 0.000 1.217 510 Y CA -0.135 58.045 58.100 0.134 0.000 1.506 510 Y CB 0.089 38.606 38.460 0.095 0.000 1.268 510 Y HN 0.696 nan 8.280 nan 0.000 0.561 511 Q N 5.721 125.486 119.800 -0.057 0.000 2.047 511 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 511 Q C -0.884 174.962 176.000 -0.257 0.000 1.005 511 Q CA 2.805 58.518 55.803 -0.149 0.000 0.866 511 Q CB -0.790 27.870 28.738 -0.130 0.000 0.938 511 Q HN 0.612 nan 8.270 nan 0.000 0.414 512 P HA -0.143 nan 4.420 nan 0.000 0.219 512 P C -0.075 177.075 177.300 -0.251 0.000 1.146 512 P CA 1.450 64.344 63.100 -0.344 0.000 0.808 512 P CB -0.023 31.428 31.700 -0.414 0.000 0.779 513 E N -1.498 118.565 120.200 -0.228 0.000 2.463 513 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 513 E C 1.676 178.183 176.600 -0.155 0.000 1.041 513 E CA -0.164 56.077 56.400 -0.266 0.000 0.879 513 E CB -0.050 29.492 29.700 -0.262 0.000 0.997 513 E HN 0.180 nan 8.360 nan 0.000 0.478 514 R N 0.656 121.128 120.500 -0.046 0.000 2.148 514 R HA -0.100 4.240 4.340 -0.000 0.000 0.227 514 R C 1.028 177.249 176.300 -0.133 0.000 1.103 514 R CA 0.982 57.098 56.100 0.026 0.000 0.983 514 R CB 0.110 30.410 30.300 -0.001 0.000 0.874 514 R HN 0.074 nan 8.270 nan 0.000 0.451 515 E N 0.017 120.086 120.200 -0.218 0.000 2.489 515 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 515 E C 1.106 177.420 176.600 -0.476 0.000 1.057 515 E CA 0.316 56.545 56.400 -0.286 0.000 0.866 515 E CB 0.292 29.885 29.700 -0.179 0.000 0.916 515 E HN 0.009 nan 8.360 nan 0.000 0.500 516 K N 0.263 120.323 120.400 -0.567 0.000 2.186 516 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 516 K C 0.915 177.110 176.600 -0.675 0.000 1.052 516 K CA 0.485 56.278 56.287 -0.824 0.000 0.965 516 K CB 0.148 31.655 32.500 -1.655 0.000 0.746 516 K HN 0.201 nan 8.250 nan 0.000 0.457 517 V N -1.728 117.878 119.914 -0.513 0.000 2.850 517 V HA 0.457 4.577 4.120 -0.000 0.000 0.315 517 V C -0.875 174.820 176.094 -0.664 0.000 1.064 517 V CA -0.973 61.111 62.300 -0.360 0.000 0.979 517 V CB 1.185 32.990 31.823 -0.031 0.000 1.039 517 V HN 0.099 nan 8.190 nan 0.000 0.452 518 Y N 0.945 121.260 120.300 0.026 0.000 2.681 518 Y HA 0.662 5.212 4.550 -0.000 0.000 0.347 518 Y C 0.358 176.265 175.900 0.012 0.000 1.029 518 Y CA -0.441 57.662 58.100 0.005 0.000 1.279 518 Y CB 1.586 40.050 38.460 0.007 0.000 1.096 518 Y HN 0.802 nan 8.280 nan 0.000 0.580 519 T N 2.751 117.346 114.554 0.068 0.000 2.916 519 T HA 0.585 4.935 4.350 -0.000 0.000 0.292 519 T C -0.215 174.469 174.700 -0.026 0.000 1.064 519 T CA -0.943 61.169 62.100 0.019 0.000 1.011 519 T CB 1.758 70.634 68.868 0.012 0.000 1.152 519 T HN 0.317 nan 8.240 nan 0.000 0.510 520 M N 1.680 121.238 119.600 -0.071 0.000 2.336 520 M HA 0.337 4.817 4.480 -0.000 0.000 0.342 520 M C -0.761 175.486 176.300 -0.087 0.000 1.128 520 M CA -0.906 54.351 55.300 -0.071 0.000 1.016 520 M CB 1.039 33.594 32.600 -0.074 0.000 1.665 520 M HN 0.576 nan 8.290 nan 0.000 0.445 521 D N 2.159 122.519 120.400 -0.066 0.000 2.581 521 D HA 0.205 4.845 4.640 -0.000 0.000 0.238 521 D C 1.239 177.500 176.300 -0.065 0.000 1.145 521 D CA 1.420 55.383 54.000 -0.062 0.000 0.866 521 D CB 0.055 40.828 40.800 -0.045 0.000 1.151 521 D HN 0.922 nan 8.370 nan 0.000 0.500 522 G N 2.175 110.940 108.800 -0.059 0.000 2.166 522 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.260 522 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.260 522 G C 0.954 175.806 174.900 -0.081 0.000 0.986 522 G CA 0.578 45.649 45.100 -0.049 0.000 0.683 522 G HN 0.651 nan 8.290 nan 0.000 0.527 523 E N -0.934 119.172 120.200 -0.156 0.000 2.171 523 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 523 E C 1.417 177.807 176.600 -0.350 0.000 0.997 523 E CA 1.231 57.448 56.400 -0.304 0.000 0.810 523 E CB -0.099 29.301 29.700 -0.499 0.000 0.738 523 E HN 0.788 nan 8.360 nan 0.000 0.467 524 Y N -0.401 119.827 120.300 -0.119 0.000 2.555 524 Y HA 0.217 4.767 4.550 -0.000 0.000 0.259 524 Y C 0.408 176.238 175.900 -0.116 0.000 1.179 524 Y CA -0.558 57.423 58.100 -0.197 0.000 1.230 524 Y CB 0.528 38.745 38.460 -0.404 0.000 1.146 524 Y HN -0.174 nan 8.280 nan 0.000 0.526 525 R N 2.111 122.635 120.500 0.039 0.000 2.351 525 R HA 0.200 4.540 4.340 -0.000 0.000 0.318 525 R C -0.812 175.494 176.300 0.010 0.000 1.055 525 R CA -0.026 56.083 56.100 0.015 0.000 0.968 525 R CB 0.065 30.367 30.300 0.003 0.000 0.974 525 R HN 0.271 nan 8.270 nan 0.000 0.439 526 L N 5.887 127.100 121.223 -0.017 0.000 2.350 526 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 526 L C 1.657 178.520 176.870 -0.013 0.000 1.099 526 L CA -0.286 54.534 54.840 -0.034 0.000 0.808 526 L CB 1.402 43.407 42.059 -0.089 0.000 1.149 526 L HN 0.763 nan 8.230 nan 0.000 0.442 527 R N 1.160 121.653 120.500 -0.011 0.000 2.175 527 R HA 0.266 4.606 4.340 -0.000 0.000 0.202 527 R C 0.972 177.275 176.300 0.006 0.000 1.018 527 R CA 0.728 56.827 56.100 -0.002 0.000 1.029 527 R CB 0.175 30.472 30.300 -0.004 0.000 0.959 527 R HN 0.777 nan 8.270 nan 0.000 0.480 528 G N 0.485 109.290 108.800 0.009 0.000 3.645 528 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.122 528 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.122 528 G C 0.601 175.517 174.900 0.026 0.000 1.252 528 G CA -0.119 44.991 45.100 0.017 0.000 1.225 528 G HN 0.142 nan 8.290 nan 0.000 0.541 529 E N 0.936 121.151 120.200 0.024 0.000 2.158 529 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 529 E C 2.138 178.763 176.600 0.042 0.000 0.982 529 E CA 0.876 57.297 56.400 0.036 0.000 0.823 529 E CB 0.132 29.853 29.700 0.035 0.000 0.766 529 E HN 0.564 nan 8.360 nan 0.000 0.468 530 E N 0.837 121.049 120.200 0.020 0.000 2.077 530 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 530 E C 2.138 178.763 176.600 0.041 0.000 0.989 530 E CA 0.637 57.039 56.400 0.004 0.000 0.800 530 E CB -0.038 29.630 29.700 -0.053 0.000 0.746 530 E HN 0.076 nan 8.360 nan 0.000 0.452 531 R N 1.197 121.726 120.500 0.048 0.000 2.075 531 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 531 R C 1.963 178.350 176.300 0.146 0.000 1.126 531 R CA 1.306 57.475 56.100 0.115 0.000 0.963 531 R CB 0.094 30.440 30.300 0.078 0.000 0.858 531 R HN -0.118 nan 8.270 nan 0.000 0.435 532 K N 0.620 121.074 120.400 0.090 0.000 2.103 532 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 532 K C 1.814 178.454 176.600 0.066 0.000 1.048 532 K CA 1.579 57.909 56.287 0.072 0.000 0.930 532 K CB -0.183 32.352 32.500 0.058 0.000 0.716 532 K HN 0.257 nan 8.250 nan 0.000 0.444 533 N N -0.387 118.370 118.700 0.096 0.000 2.080 533 N HA -0.157 4.583 4.740 -0.000 0.000 0.189 533 N C 1.644 177.231 175.510 0.129 0.000 1.036 533 N CA 1.080 54.199 53.050 0.115 0.000 0.846 533 N CB -0.359 38.215 38.487 0.145 0.000 1.015 533 N HN 0.074 nan 8.380 nan 0.000 0.423 534 F N 2.660 122.600 119.950 -0.018 0.000 2.063 534 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 534 F C 2.222 178.006 175.800 -0.027 0.000 1.105 534 F CA 1.387 59.366 58.000 -0.034 0.000 1.215 534 F CB -0.744 38.233 39.000 -0.038 0.000 0.972 534 F HN -0.042 nan 8.300 nan 0.000 0.483 535 L N -0.249 120.911 121.223 -0.106 0.000 1.989 535 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 535 L C 2.490 179.269 176.870 -0.151 0.000 1.071 535 L CA 1.694 56.420 54.840 -0.191 0.000 0.749 535 L CB -0.966 41.064 42.059 -0.049 0.000 0.890 535 L HN 0.089 nan 8.230 nan 0.000 0.431 536 E N 0.283 120.384 120.200 -0.166 0.000 2.265 536 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 536 E C 2.247 178.694 176.600 -0.255 0.000 0.996 536 E CA 1.006 57.209 56.400 -0.329 0.000 0.832 536 E CB -0.107 29.207 29.700 -0.643 0.000 0.756 536 E HN 0.522 nan 8.360 nan 0.000 0.491 537 L N -0.115 121.066 121.223 -0.069 0.000 2.395 537 L HA -0.058 4.282 4.340 -0.000 0.000 0.218 537 L C 2.210 179.060 176.870 -0.034 0.000 1.130 537 L CA 0.377 55.274 54.840 0.095 0.000 0.826 537 L CB -0.059 42.067 42.059 0.111 0.000 0.941 537 L HN 0.072 nan 8.230 nan 0.000 0.451 538 L N -1.521 119.625 121.223 -0.129 0.000 2.189 538 L HA 0.020 4.360 4.340 -0.000 0.000 0.199 538 L C 2.677 179.534 176.870 -0.022 0.000 1.074 538 L CA 0.581 55.369 54.840 -0.087 0.000 0.783 538 L CB -0.324 41.665 42.059 -0.116 0.000 0.955 538 L HN 0.050 nan 8.230 nan 0.000 0.460 539 R N -0.138 120.349 120.500 -0.022 0.000 2.070 539 R HA -0.110 4.229 4.340 -0.000 0.000 0.227 539 R C 2.267 178.551 176.300 -0.027 0.000 1.147 539 R CA 2.199 58.262 56.100 -0.061 0.000 0.924 539 R CB -0.534 29.724 30.300 -0.070 0.000 0.827 539 R HN 0.270 nan 8.270 nan 0.000 0.431 540 T N 0.203 114.751 114.554 -0.010 0.000 2.857 540 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 540 T C 1.699 176.492 174.700 0.155 0.000 1.048 540 T CA 1.246 63.387 62.100 0.067 0.000 1.139 540 T CB -0.000 68.914 68.868 0.077 0.000 0.874 540 T HN 0.351 nan 8.240 nan 0.000 0.455 541 A N 0.730 123.654 122.820 0.173 0.000 2.044 541 A HA 0.175 4.495 4.320 -0.000 0.000 0.213 541 A C 0.748 178.356 177.584 0.040 0.000 1.169 541 A CA 0.424 52.562 52.037 0.168 0.000 0.724 541 A CB 0.164 19.248 19.000 0.140 0.000 0.840 541 A HN 0.353 nan 8.150 nan 0.000 0.463 542 D N -1.030 119.382 120.400 0.019 0.000 2.907 542 D HA -0.128 4.512 4.640 -0.000 0.000 0.226 542 D C -0.383 175.913 176.300 -0.007 0.000 1.141 542 D CA 0.694 54.696 54.000 0.004 0.000 0.779 542 D CB -1.807 39.005 40.800 0.020 0.000 1.095 542 D HN 0.465 nan 8.370 nan 0.000 0.430 543 L N 0.825 122.029 121.223 -0.032 0.000 2.371 543 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 543 L C -1.384 175.479 176.870 -0.013 0.000 1.124 543 L CA -1.503 53.324 54.840 -0.021 0.000 0.816 543 L CB 0.155 42.190 42.059 -0.040 0.000 1.129 543 L HN -0.222 nan 8.230 nan 0.000 0.448 544 P HA -0.004 nan 4.420 nan 0.000 0.268 544 P C 0.931 178.256 177.300 0.042 0.000 1.208 544 P CA -0.307 62.803 63.100 0.018 0.000 0.777 544 P CB 0.981 32.700 31.700 0.031 0.000 0.875 545 V N 0.888 120.829 119.914 0.045 0.000 2.255 545 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 545 V C 2.180 178.370 176.094 0.161 0.000 1.051 545 V CA 2.117 64.475 62.300 0.097 0.000 1.018 545 V CB -1.504 30.368 31.823 0.083 0.000 0.641 545 V HN 0.705 nan 8.190 nan 0.000 0.445 546 W N 0.422 121.699 121.300 -0.038 0.000 2.318 546 W HA -0.254 4.406 4.660 -0.000 0.000 0.313 546 W C 2.213 178.714 176.519 -0.031 0.000 1.221 546 W CA 2.107 59.425 57.345 -0.045 0.000 1.266 546 W CB -0.338 29.077 29.460 -0.075 0.000 1.150 546 W HN 0.226 nan 8.180 nan 0.000 0.496 547 L N 1.126 122.389 121.223 0.067 0.000 2.201 547 L HA 0.044 4.384 4.340 -0.000 0.000 0.212 547 L C 2.391 179.050 176.870 -0.352 0.000 1.105 547 L CA 2.254 56.962 54.840 -0.220 0.000 0.775 547 L CB -1.084 41.035 42.059 0.099 0.000 0.913 547 L HN 0.059 nan 8.230 nan 0.000 0.440 548 A N -1.241 121.506 122.820 -0.121 0.000 1.930 548 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 548 A C 2.190 179.775 177.584 0.000 0.000 1.175 548 A CA 1.663 53.682 52.037 -0.029 0.000 0.627 548 A CB -0.976 18.058 19.000 0.057 0.000 0.815 548 A HN 0.622 nan 8.150 nan 0.000 0.443 549 Y N 0.753 120.933 120.300 -0.201 0.000 2.092 549 Y HA -0.156 4.394 4.550 -0.000 0.000 0.282 549 Y C 2.230 177.739 175.900 -0.652 0.000 1.126 549 Y CA 2.083 59.910 58.100 -0.454 0.000 1.111 549 Y CB -0.285 37.862 38.460 -0.523 0.000 0.987 549 Y HN 0.122 nan 8.280 nan 0.000 0.489 550 K N -0.036 119.698 120.400 -1.109 0.000 2.097 550 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 550 K C 2.091 177.776 176.600 -1.525 0.000 1.052 550 K CA 1.997 57.320 56.287 -1.606 0.000 0.932 550 K CB -1.080 30.109 32.500 -2.185 0.000 0.716 550 K HN 0.336 nan 8.250 nan 0.000 0.455 551 V N 1.192 120.354 119.914 -1.253 0.000 2.223 551 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 551 V C 2.534 178.324 176.094 -0.508 0.000 1.045 551 V CA 2.137 63.917 62.300 -0.867 0.000 1.000 551 V CB -0.856 30.369 31.823 -0.996 0.000 0.635 551 V HN 0.396 nan 8.190 nan 0.000 0.445 552 A N -0.142 122.440 122.820 -0.398 0.000 1.908 552 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 552 A C 2.364 179.744 177.584 -0.340 0.000 1.181 552 A CA 2.214 54.110 52.037 -0.235 0.000 0.627 552 A CB -0.848 18.110 19.000 -0.069 0.000 0.818 552 A HN 0.621 nan 8.150 nan 0.000 0.445 553 A N -0.415 122.033 122.820 -0.621 0.000 2.015 553 A HA 0.231 4.551 4.320 -0.000 0.000 0.219 553 A C 2.336 179.691 177.584 -0.382 0.000 1.163 553 A CA 1.738 53.389 52.037 -0.644 0.000 0.646 553 A CB -0.735 17.507 19.000 -1.262 0.000 0.806 553 A HN 1.055 nan 8.150 nan 0.000 0.448 554 A N -1.989 120.629 122.820 -0.337 0.000 2.119 554 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 554 A C 1.967 179.525 177.584 -0.044 0.000 1.153 554 A CA 1.453 53.434 52.037 -0.094 0.000 0.692 554 A CB -0.734 18.334 19.000 0.113 0.000 0.799 554 A HN 1.816 nan 8.150 nan 0.000 0.458 555 G N -1.739 107.012 108.800 -0.082 0.000 2.194 555 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.236 555 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.236 555 G C 0.523 175.432 174.900 0.015 0.000 0.987 555 G CA 0.364 45.447 45.100 -0.027 0.000 0.635 555 G HN 1.536 nan 8.290 nan 0.000 0.520 556 V N 1.491 121.417 119.914 0.019 0.000 2.673 556 V HA 0.591 4.711 4.120 -0.000 0.000 0.303 556 V C 0.955 177.107 176.094 0.097 0.000 1.046 556 V CA 1.011 63.358 62.300 0.079 0.000 1.126 556 V CB 1.474 33.364 31.823 0.112 0.000 0.934 556 V HN 1.110 nan 8.190 nan 0.000 0.487 557 S N 4.548 120.337 115.700 0.148 0.000 2.610 557 S HA 0.258 4.728 4.470 -0.000 0.000 0.273 557 S C 0.459 175.207 174.600 0.246 0.000 1.274 557 S CA 0.102 58.412 58.200 0.182 0.000 1.023 557 S CB 0.791 64.093 63.200 0.170 0.000 0.962 557 S HN 0.919 nan 8.310 nan 0.000 0.523 558 Y N 3.281 123.670 120.300 0.148 0.000 2.128 558 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 558 Y C 2.253 178.192 175.900 0.065 0.000 1.154 558 Y CA 2.382 60.561 58.100 0.132 0.000 1.149 558 Y CB -0.390 38.110 38.460 0.066 0.000 0.976 558 Y HN 0.863 nan 8.280 nan 0.000 0.505 559 H N -0.863 118.230 119.070 0.039 0.000 2.529 559 H HA -0.001 4.555 4.556 -0.000 0.000 0.277 559 H C 0.092 175.369 175.328 -0.084 0.000 0.999 559 H CA 0.969 56.945 56.048 -0.121 0.000 1.256 559 H CB -0.265 29.506 29.762 0.014 0.000 1.402 559 H HN 0.291 nan 8.280 nan 0.000 0.566 560 D N 0.900 121.374 120.400 0.124 0.000 2.342 560 D HA -0.005 4.635 4.640 -0.000 0.000 0.260 560 D C 0.478 176.856 176.300 0.131 0.000 1.278 560 D CA 0.065 54.138 54.000 0.121 0.000 0.910 560 D CB 0.247 41.145 40.800 0.163 0.000 1.079 560 D HN 0.056 nan 8.370 nan 0.000 0.496 561 R N 2.964 123.454 120.500 -0.017 0.000 2.694 561 R HA 0.251 4.591 4.340 -0.000 0.000 0.334 561 R C 1.636 177.812 176.300 -0.206 0.000 1.143 561 R CA -0.201 55.772 56.100 -0.213 0.000 1.073 561 R CB 0.380 30.408 30.300 -0.453 0.000 1.366 561 R HN 0.321 nan 8.270 nan 0.000 0.577 562 R N 0.442 120.963 120.500 0.034 0.000 2.092 562 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 562 R C 1.625 177.961 176.300 0.060 0.000 1.119 562 R CA 1.504 57.673 56.100 0.116 0.000 0.970 562 R CB -0.081 30.312 30.300 0.154 0.000 0.864 562 R HN 0.463 nan 8.270 nan 0.000 0.440 563 W N 0.011 121.340 121.300 0.048 0.000 2.359 563 W HA -0.177 4.483 4.660 -0.000 0.000 0.275 563 W C 0.958 177.444 176.519 -0.054 0.000 1.217 563 W CA 0.301 57.668 57.345 0.037 0.000 1.196 563 W CB -1.284 28.281 29.460 0.175 0.000 1.129 563 W HN -0.014 nan 8.180 nan 0.000 0.566 564 C N 0.352 119.117 119.300 -0.891 0.000 2.485 564 C HA 0.016 4.476 4.460 -0.000 0.000 0.283 564 C C 1.749 176.083 174.990 -1.093 0.000 1.478 564 C CA 0.562 58.890 59.018 -1.151 0.000 1.741 564 C CB -2.393 24.340 27.740 -1.678 0.000 1.675 564 C HN 0.337 nan 8.230 nan 0.000 0.573 565 F N -0.413 119.476 119.950 -0.102 0.000 2.839 565 F HA 0.127 4.654 4.527 -0.000 0.000 0.355 565 F C 1.275 177.057 175.800 -0.030 0.000 0.904 565 F CA -0.087 57.875 58.000 -0.063 0.000 1.098 565 F CB -0.205 38.745 39.000 -0.084 0.000 0.982 565 F HN 0.092 nan 8.300 nan 0.000 0.600 566 D N 1.257 121.739 120.400 0.136 0.000 2.690 566 D HA 0.202 4.842 4.640 -0.000 0.000 0.236 566 D C 0.528 176.838 176.300 0.017 0.000 1.218 566 D CA 0.225 54.273 54.000 0.081 0.000 0.829 566 D CB -0.001 40.848 40.800 0.082 0.000 1.009 566 D HN 0.210 nan 8.370 nan 0.000 0.482 567 G N 0.934 109.738 108.800 0.007 0.000 2.491 567 G HA2 0.500 4.460 3.960 -0.000 0.000 0.327 567 G HA3 0.500 4.460 3.960 -0.000 0.000 0.327 567 G C -2.508 172.380 174.900 -0.019 0.000 1.189 567 G CA -1.336 43.739 45.100 -0.041 0.000 0.956 567 G HN 0.009 nan 8.290 nan 0.000 0.491 568 P HA 0.056 nan 4.420 nan 0.000 0.270 568 P C 0.577 177.878 177.300 0.002 0.000 1.221 568 P CA -0.175 62.917 63.100 -0.013 0.000 0.788 568 P CB 1.105 32.796 31.700 -0.014 0.000 0.904 569 R N 0.058 120.561 120.500 0.005 0.000 2.193 569 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 569 R C 2.034 178.339 176.300 0.009 0.000 1.110 569 R CA 1.885 57.989 56.100 0.008 0.000 0.988 569 R CB -0.811 29.493 30.300 0.007 0.000 0.871 569 R HN 0.665 nan 8.270 nan 0.000 0.458 570 T N -1.944 112.617 114.554 0.011 0.000 2.962 570 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 570 T C 0.915 175.626 174.700 0.018 0.000 1.088 570 T CA 0.921 63.031 62.100 0.017 0.000 1.127 570 T CB -0.102 68.781 68.868 0.025 0.000 0.883 570 T HN 0.035 nan 8.240 nan 0.000 0.493 571 N N 1.772 120.481 118.700 0.015 0.000 2.451 571 N HA 0.194 4.934 4.740 -0.000 0.000 0.264 571 N C -0.838 174.666 175.510 -0.011 0.000 1.167 571 N CA -0.058 53.001 53.050 0.016 0.000 0.898 571 N CB 0.348 38.856 38.487 0.035 0.000 1.176 571 N HN 0.415 nan 8.380 nan 0.000 0.507 572 T N 0.936 115.476 114.554 -0.024 0.000 2.749 572 T HA 0.259 4.609 4.350 -0.000 0.000 0.295 572 T C 0.583 175.219 174.700 -0.107 0.000 0.936 572 T CA -0.442 61.635 62.100 -0.037 0.000 1.060 572 T CB 1.039 69.897 68.868 -0.017 0.000 0.904 572 T HN -0.024 nan 8.240 nan 0.000 0.500 573 I N 4.643 125.126 120.570 -0.145 0.000 2.436 573 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 573 I C 0.331 176.350 176.117 -0.164 0.000 1.083 573 I CA -0.566 60.553 61.300 -0.301 0.000 1.372 573 I CB -0.361 37.447 38.000 -0.321 0.000 1.408 573 I HN 0.528 nan 8.210 nan 0.000 0.516 574 L N 6.285 127.415 121.223 -0.155 0.000 2.334 574 L HA 0.432 4.772 4.340 -0.000 0.000 0.275 574 L C 1.045 177.928 176.870 0.022 0.000 1.036 574 L CA -0.237 54.581 54.840 -0.035 0.000 0.807 574 L CB 2.107 44.161 42.059 -0.007 0.000 1.231 574 L HN 0.615 nan 8.230 nan 0.000 0.438 575 E N 0.477 120.705 120.200 0.046 0.000 2.872 575 E HA 0.007 4.357 4.350 -0.000 0.000 0.221 575 E C -0.297 176.347 176.600 0.072 0.000 1.119 575 E CA -0.204 56.243 56.400 0.078 0.000 1.048 575 E CB 0.550 30.297 29.700 0.077 0.000 2.574 575 E HN 0.682 nan 8.360 nan 0.000 0.568 576 D N 1.447 121.881 120.400 0.057 0.000 3.085 576 D HA 0.108 4.748 4.640 -0.000 0.000 0.243 576 D C -0.580 175.741 176.300 0.035 0.000 1.232 576 D CA 0.076 54.104 54.000 0.045 0.000 0.913 576 D CB -0.895 39.928 40.800 0.039 0.000 1.108 576 D HN 0.249 nan 8.370 nan 0.000 0.468 577 N N 1.862 120.584 118.700 0.037 0.000 2.702 577 N HA -0.223 4.517 4.740 -0.000 0.000 0.255 577 N C -0.938 174.586 175.510 0.023 0.000 0.983 577 N CA 0.604 53.672 53.050 0.029 0.000 0.768 577 N CB -0.573 37.929 38.487 0.024 0.000 0.918 577 N HN 0.482 nan 8.380 nan 0.000 0.540 578 N N 0.241 118.956 118.700 0.025 0.000 2.629 578 N HA 0.227 4.967 4.740 -0.000 0.000 0.279 578 N C -1.005 174.516 175.510 0.018 0.000 1.344 578 N CA -0.533 52.530 53.050 0.021 0.000 0.789 578 N CB 0.915 39.415 38.487 0.023 0.000 1.508 578 N HN 0.112 nan 8.380 nan 0.000 0.516 579 E N 0.833 121.043 120.200 0.016 0.000 2.223 579 E HA 0.146 4.496 4.350 -0.000 0.000 0.282 579 E C -0.533 176.082 176.600 0.026 0.000 1.046 579 E CA -0.284 56.126 56.400 0.016 0.000 0.857 579 E CB 1.700 31.408 29.700 0.014 0.000 1.055 579 E HN 0.136 nan 8.360 nan 0.000 0.409 580 V N 4.366 124.299 119.914 0.031 0.000 2.455 580 V HA 0.034 4.154 4.120 -0.000 0.000 0.273 580 V C -0.501 175.628 176.094 0.058 0.000 1.045 580 V CA -0.106 62.223 62.300 0.048 0.000 0.976 580 V CB 0.529 32.389 31.823 0.061 0.000 0.993 580 V HN 0.632 nan 8.190 nan 0.000 0.475 581 E N 5.794 126.023 120.200 0.048 0.000 2.202 581 E HA 0.710 5.060 4.350 -0.000 0.000 0.272 581 E C -1.194 175.432 176.600 0.042 0.000 0.951 581 E CA -0.761 55.663 56.400 0.040 0.000 0.813 581 E CB 2.088 31.795 29.700 0.012 0.000 1.151 581 E HN 0.327 nan 8.360 nan 0.000 0.398 582 V N 3.345 123.282 119.914 0.039 0.000 2.577 582 V HA 0.356 4.476 4.120 -0.000 0.000 0.303 582 V C -0.515 175.562 176.094 -0.028 0.000 1.042 582 V CA -0.752 61.567 62.300 0.032 0.000 0.872 582 V CB 1.408 33.290 31.823 0.098 0.000 0.998 582 V HN 0.690 nan 8.190 nan 0.000 0.423 583 I N 3.970 124.521 120.570 -0.031 0.000 2.441 583 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 583 I C 0.814 176.895 176.117 -0.060 0.000 1.049 583 I CA 0.104 61.371 61.300 -0.055 0.000 1.381 583 I CB 1.275 39.252 38.000 -0.039 0.000 1.409 583 I HN 0.549 nan 8.210 nan 0.000 0.523 584 T N 4.599 119.101 114.554 -0.088 0.000 2.882 584 T HA 0.118 4.468 4.350 -0.000 0.000 0.287 584 T C 1.187 175.849 174.700 -0.063 0.000 1.014 584 T CA -0.809 61.240 62.100 -0.085 0.000 1.049 584 T CB 0.986 69.784 68.868 -0.116 0.000 1.001 584 T HN 0.703 nan 8.240 nan 0.000 0.525 585 K N 1.015 121.381 120.400 -0.058 0.000 2.439 585 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 585 K C 1.546 178.119 176.600 -0.044 0.000 1.041 585 K CA 0.850 57.110 56.287 -0.045 0.000 0.970 585 K CB -0.314 32.162 32.500 -0.041 0.000 0.773 585 K HN 0.456 nan 8.250 nan 0.000 0.479 586 L N 0.031 121.222 121.223 -0.054 0.000 2.068 586 L HA 0.068 4.408 4.340 -0.000 0.000 0.204 586 L C 1.734 178.572 176.870 -0.052 0.000 1.076 586 L CA 1.447 56.256 54.840 -0.052 0.000 0.753 586 L CB -0.086 41.937 42.059 -0.059 0.000 0.910 586 L HN 0.665 nan 8.230 nan 0.000 0.439 587 G N -1.528 107.234 108.800 -0.062 0.000 2.672 587 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.197 587 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.197 587 G C -0.059 174.797 174.900 -0.073 0.000 0.995 587 G CA -0.584 44.480 45.100 -0.059 0.000 0.754 587 G HN 0.238 nan 8.290 nan 0.000 0.505 588 E N 0.840 120.982 120.200 -0.096 0.000 2.408 588 E HA 0.598 4.948 4.350 -0.000 0.000 0.259 588 E C 0.563 177.081 176.600 -0.136 0.000 1.110 588 E CA 0.146 56.474 56.400 -0.120 0.000 0.929 588 E CB 0.585 30.193 29.700 -0.154 0.000 0.971 588 E HN 0.281 nan 8.360 nan 0.000 0.438 589 R N 1.652 122.073 120.500 -0.131 0.000 2.294 589 R HA 0.414 4.754 4.340 -0.000 0.000 0.319 589 R C -0.605 175.583 176.300 -0.186 0.000 0.984 589 R CA -0.656 55.366 56.100 -0.129 0.000 0.861 589 R CB 0.918 31.169 30.300 -0.082 0.000 1.104 589 R HN 0.241 nan 8.270 nan 0.000 0.451 590 K N 2.166 122.427 120.400 -0.231 0.000 2.435 590 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 590 K C -0.897 175.643 176.600 -0.099 0.000 0.954 590 K CA -0.501 55.593 56.287 -0.321 0.000 0.820 590 K CB 2.052 34.001 32.500 -0.918 0.000 1.292 590 K HN 0.378 nan 8.250 nan 0.000 0.436 591 I N 2.905 123.473 120.570 -0.004 0.000 2.359 591 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 591 I C -0.486 175.794 176.117 0.272 0.000 0.987 591 I CA -1.026 60.337 61.300 0.106 0.000 1.225 591 I CB 0.987 39.019 38.000 0.054 0.000 1.366 591 I HN 0.289 nan 8.210 nan 0.000 0.466 592 L N 7.097 128.452 121.223 0.219 0.000 2.562 592 L HA 0.127 4.467 4.340 -0.000 0.000 0.271 592 L C 0.476 177.393 176.870 0.078 0.000 1.167 592 L CA 0.923 55.848 54.840 0.142 0.000 0.917 592 L CB -0.406 41.706 42.059 0.088 0.000 1.187 592 L HN 0.468 nan 8.230 nan 0.000 0.482 593 R N 4.726 125.259 120.500 0.055 0.000 2.687 593 R HA 0.299 4.639 4.340 -0.000 0.000 0.264 593 R C -2.589 173.722 176.300 0.019 0.000 1.715 593 R CA -1.396 54.728 56.100 0.041 0.000 1.633 593 R CB 0.967 31.308 30.300 0.068 0.000 1.353 593 R HN 0.304 nan 8.270 nan 0.000 0.653 594 P HA 0.053 nan 4.420 nan 0.000 0.271 594 P C 0.001 177.384 177.300 0.138 0.000 1.218 594 P CA -0.146 63.045 63.100 0.151 0.000 0.780 594 P CB 0.955 32.868 31.700 0.354 0.000 0.901 595 R N 0.938 121.493 120.500 0.092 0.000 2.159 595 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 595 R C -0.076 175.933 176.300 -0.485 0.000 1.131 595 R CA 1.615 57.476 56.100 -0.398 0.000 0.982 595 R CB -0.140 29.658 30.300 -0.838 0.000 0.868 595 R HN 0.603 nan 8.270 nan 0.000 0.453 596 W N -0.126 121.330 121.300 0.259 0.000 2.998 596 W HA 0.486 5.146 4.660 0.000 0.000 0.335 596 W C -0.985 175.723 176.519 0.314 0.000 1.110 596 W CA -0.844 56.652 57.345 0.252 0.000 1.230 596 W CB 0.469 30.009 29.460 0.134 0.000 1.405 596 W HN -0.261 nan 8.180 nan 0.000 0.493 597 I N 2.979 123.860 120.570 0.518 0.000 2.353 597 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 597 I C -0.374 175.992 176.117 0.415 0.000 0.992 597 I CA -0.371 61.163 61.300 0.391 0.000 1.268 597 I CB 1.310 39.472 38.000 0.271 0.000 1.387 597 I HN 0.345 nan 8.210 nan 0.000 0.478 598 D N 4.646 125.242 120.400 0.327 0.000 2.686 598 D HA 0.364 5.004 4.640 -0.000 0.000 0.249 598 D C 0.533 176.861 176.300 0.047 0.000 1.260 598 D CA -0.454 53.657 54.000 0.185 0.000 0.910 598 D CB 2.267 43.215 40.800 0.247 0.000 1.323 598 D HN 0.623 nan 8.370 nan 0.000 0.561 599 A N 4.396 127.159 122.820 -0.094 0.000 2.076 599 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 599 A C 1.948 179.205 177.584 -0.545 0.000 1.160 599 A CA 1.094 52.849 52.037 -0.469 0.000 0.653 599 A CB -0.173 18.619 19.000 -0.347 0.000 0.801 599 A HN 0.648 nan 8.150 nan 0.000 0.455 600 R N -0.465 119.874 120.500 -0.269 0.000 2.120 600 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 600 R C 1.921 178.106 176.300 -0.193 0.000 1.123 600 R CA 1.566 57.546 56.100 -0.200 0.000 0.975 600 R CB -0.557 29.673 30.300 -0.117 0.000 0.866 600 R HN 0.621 nan 8.270 nan 0.000 0.446 601 V N -1.409 118.376 119.914 -0.216 0.000 3.461 601 V HA -0.039 4.081 4.120 -0.000 0.000 0.267 601 V C 0.933 176.948 176.094 -0.132 0.000 1.186 601 V CA 0.779 62.933 62.300 -0.243 0.000 1.154 601 V CB -0.540 30.911 31.823 -0.620 0.000 0.802 601 V HN 0.443 nan 8.190 nan 0.000 0.474 602 Y N -0.456 119.743 120.300 -0.169 0.000 2.717 602 Y HA 0.540 5.090 4.550 0.000 0.000 0.250 602 Y C 1.822 177.703 175.900 -0.031 0.000 1.149 602 Y CA 0.008 58.061 58.100 -0.079 0.000 1.211 602 Y CB -0.674 37.745 38.460 -0.068 0.000 1.289 602 Y HN 0.165 nan 8.280 nan 0.000 0.552 603 S N 0.565 116.077 115.700 -0.312 0.000 2.343 603 S HA -0.125 4.345 4.470 -0.000 0.000 0.212 603 S C 0.658 175.224 174.600 -0.057 0.000 1.033 603 S CA 1.054 59.115 58.200 -0.231 0.000 1.004 603 S CB -1.023 62.040 63.200 -0.228 0.000 0.977 603 S HN 0.603 nan 8.310 nan 0.000 0.427 604 D N -0.181 120.201 120.400 -0.030 0.000 2.340 604 D HA 0.096 4.736 4.640 -0.000 0.000 0.251 604 D C 1.000 177.346 176.300 0.075 0.000 1.080 604 D CA -0.548 53.471 54.000 0.030 0.000 0.971 604 D CB 0.455 41.267 40.800 0.021 0.000 1.137 604 D HN 0.414 nan 8.370 nan 0.000 0.475 605 H N 0.440 119.523 119.070 0.022 0.000 2.352 605 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 605 H C 1.554 176.909 175.328 0.045 0.000 1.097 605 H CA 1.895 57.965 56.048 0.037 0.000 1.311 605 H CB 0.477 30.255 29.762 0.027 0.000 1.377 605 H HN 0.508 nan 8.280 nan 0.000 0.504 606 Q N 0.161 119.966 119.800 0.009 0.000 2.002 606 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 606 Q C 2.646 178.622 176.000 -0.040 0.000 0.988 606 Q CA 1.392 57.175 55.803 -0.033 0.000 0.843 606 Q CB -0.194 28.564 28.738 0.033 0.000 0.908 606 Q HN 0.521 nan 8.270 nan 0.000 0.420 607 A N 0.915 123.732 122.820 -0.004 0.000 1.917 607 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 607 A C 2.070 179.688 177.584 0.057 0.000 1.182 607 A CA 1.463 53.511 52.037 0.018 0.000 0.633 607 A CB -0.717 18.280 19.000 -0.005 0.000 0.819 607 A HN 0.362 nan 8.150 nan 0.000 0.448 608 L N -0.267 120.979 121.223 0.038 0.000 2.017 608 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 608 L C 2.248 179.173 176.870 0.092 0.000 1.073 608 L CA 2.299 57.200 54.840 0.103 0.000 0.745 608 L CB -0.518 41.594 42.059 0.088 0.000 0.894 608 L HN 0.332 nan 8.230 nan 0.000 0.432 609 K N -1.056 119.316 120.400 -0.046 0.000 2.063 609 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 609 K C 2.341 178.966 176.600 0.041 0.000 1.048 609 K CA 1.605 57.867 56.287 -0.042 0.000 0.928 609 K CB -0.407 32.009 32.500 -0.140 0.000 0.713 609 K HN 0.397 nan 8.250 nan 0.000 0.442 610 S N 0.162 115.902 115.700 0.066 0.000 2.399 610 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 610 S C 1.661 176.374 174.600 0.189 0.000 1.022 610 S CA 0.922 59.187 58.200 0.109 0.000 0.983 610 S CB -0.197 63.062 63.200 0.098 0.000 0.803 610 S HN 0.326 nan 8.310 nan 0.000 0.480 611 F N 1.700 121.683 119.950 0.054 0.000 2.335 611 F HA 0.272 4.799 4.527 -0.000 0.000 0.296 611 F C 2.076 177.932 175.800 0.093 0.000 1.091 611 F CA 0.934 58.983 58.000 0.081 0.000 1.399 611 F CB -0.173 38.863 39.000 0.059 0.000 1.067 611 F HN 0.068 nan 8.300 nan 0.000 0.520 612 K N -0.082 120.384 120.400 0.110 0.000 2.057 612 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 612 K C 1.738 178.319 176.600 -0.031 0.000 1.049 612 K CA 1.675 57.970 56.287 0.014 0.000 0.931 612 K CB -0.444 32.088 32.500 0.053 0.000 0.714 612 K HN 0.208 nan 8.250 nan 0.000 0.440 613 D N 0.406 120.813 120.400 0.012 0.000 2.117 613 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 613 D C 1.655 177.941 176.300 -0.025 0.000 0.987 613 D CA 0.810 54.814 54.000 0.006 0.000 0.829 613 D CB -0.104 40.720 40.800 0.040 0.000 0.961 613 D HN 0.082 nan 8.370 nan 0.000 0.460 614 F N 0.979 120.827 119.950 -0.170 0.000 2.134 614 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 614 F C 2.116 177.694 175.800 -0.370 0.000 1.097 614 F CA 1.707 59.559 58.000 -0.247 0.000 1.264 614 F CB -0.325 38.523 39.000 -0.255 0.000 1.001 614 F HN -0.009 nan 8.300 nan 0.000 0.479 615 A N -0.406 122.181 122.820 -0.388 0.000 2.070 615 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 615 A C 2.215 179.678 177.584 -0.201 0.000 1.159 615 A CA 1.646 53.395 52.037 -0.481 0.000 0.656 615 A CB -1.219 17.471 19.000 -0.516 0.000 0.800 615 A HN 0.507 nan 8.150 nan 0.000 0.453 616 S N -1.843 113.762 115.700 -0.158 0.000 2.527 616 S HA 0.364 4.834 4.470 -0.000 0.000 0.222 616 S C 1.261 175.764 174.600 -0.162 0.000 0.985 616 S CA 0.894 59.035 58.200 -0.097 0.000 0.921 616 S CB -0.351 62.811 63.200 -0.064 0.000 0.772 616 S HN 1.930 nan 8.310 nan 0.000 0.529 617 G N 0.725 109.344 108.800 -0.303 0.000 2.255 617 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.239 617 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.239 617 G C -0.165 174.616 174.900 -0.198 0.000 1.083 617 G CA 0.013 44.916 45.100 -0.329 0.000 0.826 617 G HN 0.507 nan 8.290 nan 0.000 0.493 618 K N 0.818 121.114 120.400 -0.173 0.000 3.022 618 K HA 0.454 4.774 4.320 -0.000 0.000 0.178 618 K C 1.182 177.790 176.600 0.014 0.000 1.089 618 K CA -0.640 55.616 56.287 -0.052 0.000 0.916 618 K CB 0.027 32.511 32.500 -0.028 0.000 1.159 618 K HN 0.504 nan 8.250 nan 0.000 0.592 619 R N 0.000 120.521 120.500 0.035 0.000 2.786 619 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 619 R CA 0.000 56.196 56.100 0.161 0.000 0.921 619 R CB 0.000 30.380 30.300 0.134 0.000 0.687 619 R HN 0.000 nan 8.270 nan 0.000 0.535