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 3gwx_1_B DATA FIRST_RESID 207 DATA SEQUENCE QVADLKAFSK HIYNAYLKNF NMTKKKARSI LTGKASHTAP FVIHDIETLW DATA SEQUENCE QAEKGLVWKQ LVNGLPPYKE ISVHVFYRCQ CTTVETVREL TEFAKSIPSF DATA SEQUENCE SSLFLNDQVT LLKYGVHEAI FAMLASIVNK DGLLVANGSG FVTREFLRSL DATA SEQUENCE RKPFSDIIEP KFEFAVKFNA LELDDSDLAL FIAAIILCGD RPGLMNVPRV DATA SEQUENCE EAIQDTILRA LEFHLQANHP DAQYLFPKLL QKMADLRQLV TEHAQMMQRI DATA SEQUENCE KKTETETSLH PLLQEIYKDM Y 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 207 Q HA 0.000 nan 4.340 nan 0.000 0.214 207 Q C 0.000 175.788 176.000 -0.353 0.000 1.003 207 Q CA 0.000 55.634 55.803 -0.282 0.000 1.022 207 Q CB 0.000 28.648 28.738 -0.151 0.000 1.108 208 V N 0.052 119.853 119.914 -0.189 0.000 5.190 208 V HA 0.398 4.602 4.120 0.140 0.000 0.160 208 V C 1.924 177.977 176.094 -0.068 0.000 0.952 208 V CA 0.561 62.782 62.300 -0.130 0.000 1.434 208 V CB -0.457 31.331 31.823 -0.059 0.000 2.359 208 V HN 0.844 nan 8.190 nan 0.000 0.356 209 A N 0.583 123.389 122.820 -0.023 0.000 1.929 209 A HA -0.391 4.013 4.320 0.140 0.000 0.221 209 A C 1.816 179.414 177.584 0.023 0.000 1.211 209 A CA 3.106 55.150 52.037 0.010 0.000 0.657 209 A CB -1.106 17.903 19.000 0.014 0.000 0.827 209 A HN 0.853 nan 8.150 nan 0.000 0.462 210 D N -1.246 119.155 120.400 0.000 0.000 2.144 210 D HA -0.110 4.614 4.640 0.140 0.000 0.199 210 D C 1.414 177.736 176.300 0.036 0.000 0.984 210 D CA 1.101 55.111 54.000 0.017 0.000 0.834 210 D CB -0.149 40.639 40.800 -0.020 0.000 0.955 210 D HN 0.277 nan 8.370 nan 0.000 0.465 211 L N -0.649 120.551 121.223 -0.038 0.000 2.627 211 L HA 0.251 4.675 4.340 0.140 0.000 0.232 211 L C 1.307 178.209 176.870 0.053 0.000 1.150 211 L CA 0.685 55.492 54.840 -0.055 0.000 0.917 211 L CB -0.003 41.908 42.059 -0.247 0.000 1.104 211 L HN -0.152 nan 8.230 nan 0.000 0.445 212 K N -1.135 119.314 120.400 0.082 0.000 2.344 212 K HA 0.370 4.774 4.320 0.140 0.000 0.200 212 K C 1.798 178.485 176.600 0.145 0.000 1.132 212 K CA 0.923 57.276 56.287 0.110 0.000 0.935 212 K CB 0.155 32.698 32.500 0.072 0.000 1.089 212 K HN 0.088 nan 8.250 nan 0.000 0.496 213 A N -0.331 122.573 122.820 0.139 0.000 2.235 213 A HA 0.057 4.461 4.320 0.140 0.000 0.208 213 A C 1.642 179.343 177.584 0.196 0.000 1.172 213 A CA 0.480 52.605 52.037 0.147 0.000 0.786 213 A CB -0.588 18.481 19.000 0.115 0.000 0.804 213 A HN 0.379 nan 8.150 nan 0.000 0.479 214 F N 0.056 120.046 119.950 0.066 0.000 2.317 214 F HA 0.208 4.820 4.527 0.141 0.000 0.290 214 F C 2.457 178.318 175.800 0.103 0.000 1.075 214 F CA 1.315 59.355 58.000 0.066 0.000 1.380 214 F CB -0.238 38.777 39.000 0.025 0.000 1.093 214 F HN 0.228 nan 8.300 nan 0.000 0.524 215 S N 0.171 116.048 115.700 0.295 0.000 2.481 215 S HA -0.102 4.452 4.470 0.140 0.000 0.231 215 S C 2.012 176.656 174.600 0.075 0.000 0.996 215 S CA 1.065 59.359 58.200 0.155 0.000 0.942 215 S CB -0.617 62.663 63.200 0.133 0.000 0.768 215 S HN 0.400 nan 8.310 nan 0.000 0.520 216 K N -0.413 120.062 120.400 0.125 0.000 2.242 216 K HA -0.029 4.376 4.320 0.140 0.000 0.200 216 K C 1.874 178.570 176.600 0.160 0.000 1.050 216 K CA 0.232 56.620 56.287 0.168 0.000 0.981 216 K CB -0.151 32.443 32.500 0.156 0.000 0.795 216 K HN 0.553 nan 8.250 nan 0.000 0.477 217 H N 0.864 119.940 119.070 0.009 0.000 2.423 217 H HA 0.001 4.641 4.556 0.140 0.000 0.297 217 H C 1.661 176.963 175.328 -0.043 0.000 1.075 217 H CA 1.235 57.261 56.048 -0.036 0.000 1.342 217 H CB 0.238 29.936 29.762 -0.106 0.000 1.395 217 H HN 0.196 nan 8.280 nan 0.000 0.530 218 I N -0.173 120.448 120.570 0.086 0.000 2.928 218 I HA -0.205 4.049 4.170 0.140 0.000 0.266 218 I C 2.065 178.352 176.117 0.283 0.000 1.234 218 I CA 0.443 61.822 61.300 0.132 0.000 1.483 218 I CB -0.317 37.685 38.000 0.005 0.000 1.097 218 I HN 0.202 nan 8.210 nan 0.000 0.455 219 Y N 1.364 121.706 120.300 0.070 0.000 2.365 219 Y HA -0.057 4.577 4.550 0.140 0.000 0.293 219 Y C 2.302 178.279 175.900 0.128 0.000 1.119 219 Y CA 1.027 59.174 58.100 0.078 0.000 1.203 219 Y CB 0.180 38.648 38.460 0.012 0.000 1.026 219 Y HN 0.120 nan 8.280 nan 0.000 0.549 220 N N 0.501 119.162 118.700 -0.064 0.000 2.250 220 N HA -0.079 4.745 4.740 0.140 0.000 0.181 220 N C 1.923 177.367 175.510 -0.111 0.000 1.017 220 N CA 1.081 54.027 53.050 -0.174 0.000 0.866 220 N CB -0.306 38.088 38.487 -0.154 0.000 0.985 220 N HN 0.461 nan 8.380 nan 0.000 0.429 221 A N 0.484 123.279 122.820 -0.042 0.000 1.940 221 A HA -0.198 4.206 4.320 0.140 0.000 0.219 221 A C 2.055 179.763 177.584 0.207 0.000 1.176 221 A CA 1.089 53.164 52.037 0.063 0.000 0.631 221 A CB -0.912 18.157 19.000 0.116 0.000 0.814 221 A HN 0.440 nan 8.150 nan 0.000 0.446 222 Y N 0.032 120.406 120.300 0.124 0.000 2.373 222 Y HA 0.031 4.666 4.550 0.142 0.000 0.293 222 Y C 1.738 177.602 175.900 -0.060 0.000 1.129 222 Y CA 1.290 59.375 58.100 -0.024 0.000 1.226 222 Y CB -0.097 38.362 38.460 -0.002 0.000 1.000 222 Y HN 0.203 nan 8.280 nan 0.000 0.549 223 L N 0.547 121.758 121.223 -0.020 0.000 2.270 223 L HA -0.080 4.344 4.340 0.140 0.000 0.210 223 L C 2.025 178.814 176.870 -0.134 0.000 1.104 223 L CA 1.293 56.063 54.840 -0.117 0.000 0.804 223 L CB -0.263 41.656 42.059 -0.232 0.000 0.937 223 L HN 0.194 nan 8.230 nan 0.000 0.450 224 K N -1.893 118.421 120.400 -0.142 0.000 2.397 224 K HA 0.108 4.512 4.320 0.140 0.000 0.202 224 K C 0.716 177.199 176.600 -0.195 0.000 1.022 224 K CA 0.119 56.322 56.287 -0.141 0.000 1.141 224 K CB 0.277 32.709 32.500 -0.114 0.000 0.857 224 K HN 0.126 nan 8.250 nan 0.000 0.514 225 N N 0.027 118.534 118.700 -0.321 0.000 2.193 225 N HA 0.136 4.960 4.740 0.140 0.000 0.210 225 N C -1.169 173.900 175.510 -0.734 0.000 1.215 225 N CA 0.088 52.828 53.050 -0.516 0.000 0.901 225 N CB 0.639 38.758 38.487 -0.614 0.000 1.060 225 N HN 0.043 nan 8.380 nan 0.000 0.508 226 F N 0.986 120.755 119.950 -0.302 0.000 2.445 226 F HA 0.390 5.000 4.527 0.138 0.000 0.348 226 F C 1.375 177.034 175.800 -0.235 0.000 1.125 226 F CA -1.147 56.652 58.000 -0.335 0.000 0.983 226 F CB 1.005 39.644 39.000 -0.603 0.000 1.198 226 F HN -0.163 nan 8.300 nan 0.000 0.436 227 N N 1.775 120.488 118.700 0.022 0.000 2.120 227 N HA -0.150 4.674 4.740 0.140 0.000 0.188 227 N C 0.509 176.026 175.510 0.011 0.000 1.024 227 N CA 0.719 53.769 53.050 0.000 0.000 0.852 227 N CB 0.107 38.596 38.487 0.004 0.000 1.003 227 N HN 0.403 nan 8.380 nan 0.000 0.424 228 M N 1.405 121.015 119.600 0.017 0.000 2.061 228 M HA 0.154 4.718 4.480 0.140 0.000 0.346 228 M C -0.722 175.578 176.300 -0.000 0.000 1.112 228 M CA -0.499 54.812 55.300 0.017 0.000 1.021 228 M CB 1.001 33.617 32.600 0.027 0.000 1.530 228 M HN -0.013 nan 8.290 nan 0.000 0.437 229 T N 1.181 115.755 114.554 0.034 0.000 2.907 229 T HA 0.378 4.812 4.350 0.140 0.000 0.284 229 T C 0.948 175.709 174.700 0.101 0.000 1.004 229 T CA -0.821 61.328 62.100 0.082 0.000 1.063 229 T CB 1.408 70.358 68.868 0.136 0.000 0.992 229 T HN 0.847 nan 8.240 nan 0.000 0.483 230 K N 0.930 121.412 120.400 0.136 0.000 2.077 230 K HA -0.223 4.181 4.320 0.140 0.000 0.213 230 K C 1.788 178.447 176.600 0.098 0.000 1.051 230 K CA 1.566 57.922 56.287 0.115 0.000 0.929 230 K CB -0.042 32.537 32.500 0.133 0.000 0.715 230 K HN 0.417 nan 8.250 nan 0.000 0.451 231 K N 0.699 121.165 120.400 0.110 0.000 2.103 231 K HA -0.113 4.291 4.320 0.140 0.000 0.204 231 K C 1.934 178.578 176.600 0.075 0.000 1.052 231 K CA 1.177 57.517 56.287 0.088 0.000 0.945 231 K CB -0.163 32.397 32.500 0.100 0.000 0.722 231 K HN 0.238 nan 8.250 nan 0.000 0.443 232 K N 0.570 121.018 120.400 0.080 0.000 2.283 232 K HA -0.022 4.382 4.320 0.140 0.000 0.202 232 K C 1.634 178.270 176.600 0.060 0.000 1.048 232 K CA 0.994 57.322 56.287 0.068 0.000 0.948 232 K CB 0.125 32.663 32.500 0.063 0.000 0.742 232 K HN 0.086 nan 8.250 nan 0.000 0.458 233 A N 0.032 122.889 122.820 0.063 0.000 2.035 233 A HA 0.095 4.499 4.320 0.140 0.000 0.208 233 A C 1.880 179.496 177.584 0.052 0.000 1.206 233 A CA 0.097 52.171 52.037 0.062 0.000 0.773 233 A CB -0.051 18.991 19.000 0.070 0.000 0.878 233 A HN 0.139 nan 8.150 nan 0.000 0.469 234 R N 0.177 120.707 120.500 0.050 0.000 2.237 234 R HA -0.022 4.403 4.340 0.140 0.000 0.219 234 R C 2.247 178.555 176.300 0.012 0.000 1.080 234 R CA 1.340 57.462 56.100 0.035 0.000 0.995 234 R CB -0.485 29.838 30.300 0.038 0.000 0.875 234 R HN 0.492 nan 8.270 nan 0.000 0.462 235 S N -0.256 115.454 115.700 0.018 0.000 2.344 235 S HA -0.119 4.436 4.470 0.140 0.000 0.217 235 S C 1.672 176.257 174.600 -0.025 0.000 1.033 235 S CA 1.420 59.619 58.200 -0.002 0.000 1.017 235 S CB -0.211 63.004 63.200 0.026 0.000 0.941 235 S HN 0.191 nan 8.310 nan 0.000 0.430 236 I N 2.521 123.088 120.570 -0.005 0.000 2.069 236 I HA -0.169 4.085 4.170 0.140 0.000 0.237 236 I C 2.175 178.249 176.117 -0.071 0.000 1.053 236 I CA 1.185 62.472 61.300 -0.022 0.000 1.311 236 I CB -0.746 37.260 38.000 0.010 0.000 1.030 236 I HN 0.321 nan 8.210 nan 0.000 0.398 237 L N 0.258 121.438 121.223 -0.071 0.000 2.351 237 L HA -0.233 4.191 4.340 0.140 0.000 0.220 237 L C 2.209 179.013 176.870 -0.109 0.000 1.127 237 L CA 1.555 56.318 54.840 -0.129 0.000 0.786 237 L CB -2.247 39.776 42.059 -0.061 0.000 0.914 237 L HN 0.400 nan 8.230 nan 0.000 0.443 238 T N -0.061 114.447 114.554 -0.076 0.000 2.327 238 T HA -0.087 4.347 4.350 0.140 0.000 0.228 238 T C 1.514 176.164 174.700 -0.082 0.000 1.459 238 T CA 2.241 64.299 62.100 -0.070 0.000 1.258 238 T CB -0.372 68.452 68.868 -0.072 0.000 0.865 238 T HN 0.554 nan 8.240 nan 0.000 0.390 239 G N -0.820 107.927 108.800 -0.088 0.000 2.977 239 G HA2 -0.069 3.975 3.960 0.140 0.000 0.211 239 G HA3 -0.069 3.975 3.960 0.140 0.000 0.211 239 G C 0.927 175.784 174.900 -0.072 0.000 0.994 239 G CA 0.438 45.489 45.100 -0.081 0.000 0.795 239 G HN 0.456 nan 8.290 nan 0.000 0.518 240 K N 0.160 120.511 120.400 -0.082 0.000 2.350 240 K HA 0.537 4.941 4.320 0.140 0.000 0.196 240 K C 1.149 177.680 176.600 -0.114 0.000 1.084 240 K CA 0.649 56.889 56.287 -0.078 0.000 0.967 240 K CB 0.993 33.453 32.500 -0.068 0.000 0.950 240 K HN 0.334 nan 8.250 nan 0.000 0.512 241 A N 1.689 124.401 122.820 -0.180 0.000 2.415 241 A HA 0.184 4.588 4.320 0.140 0.000 0.309 241 A C 0.225 177.668 177.584 -0.234 0.000 1.356 241 A CA -0.253 51.573 52.037 -0.351 0.000 0.998 241 A CB 0.171 18.845 19.000 -0.544 0.000 1.145 241 A HN 0.066 nan 8.150 nan 0.000 0.545 242 S N 1.406 117.047 115.700 -0.099 0.000 2.851 242 S HA -0.002 4.552 4.470 0.140 0.000 0.227 242 S C 1.115 175.785 174.600 0.116 0.000 0.958 242 S CA 0.085 58.291 58.200 0.009 0.000 0.990 242 S CB -0.756 62.462 63.200 0.030 0.000 0.790 242 S HN 0.883 nan 8.310 nan 0.000 0.509 243 H N 1.018 120.086 119.070 -0.004 0.000 2.489 243 H HA -0.014 4.626 4.556 0.140 0.000 0.295 243 H C 0.008 175.336 175.328 0.000 0.000 1.082 243 H CA 0.555 56.602 56.048 -0.001 0.000 1.295 243 H CB 0.279 30.041 29.762 0.001 0.000 1.380 243 H HN 0.198 nan 8.280 nan 0.000 0.548 244 T N 0.289 114.912 114.554 0.116 0.000 3.566 244 T HA 0.378 4.813 4.350 0.140 0.000 0.330 244 T C -0.925 173.798 174.700 0.039 0.000 0.877 244 T CA -0.646 61.494 62.100 0.067 0.000 1.030 244 T CB 1.368 70.274 68.868 0.065 0.000 1.033 244 T HN 0.256 nan 8.240 nan 0.000 0.463 245 A N 5.209 128.054 122.820 0.041 0.000 2.366 245 A HA 0.668 5.072 4.320 0.140 0.000 0.322 245 A C -1.996 175.631 177.584 0.071 0.000 1.397 245 A CA -1.485 50.574 52.037 0.036 0.000 0.984 245 A CB -0.128 18.896 19.000 0.040 0.000 1.149 245 A HN 0.516 nan 8.150 nan 0.000 0.540 246 P HA 0.022 nan 4.420 nan 0.000 0.267 246 P C -0.524 176.902 177.300 0.209 0.000 1.209 246 P CA -0.002 63.184 63.100 0.144 0.000 0.763 246 P CB 0.321 32.111 31.700 0.150 0.000 0.816 247 F N 5.448 125.445 119.950 0.078 0.000 2.557 247 F HA 0.055 4.657 4.527 0.126 0.000 0.384 247 F C -0.013 175.870 175.800 0.138 0.000 1.057 247 F CA -0.280 57.765 58.000 0.075 0.000 1.169 247 F CB 0.100 39.116 39.000 0.026 0.000 1.070 247 F HN 0.079 nan 8.300 nan 0.000 0.554 248 V N 8.285 128.007 119.914 -0.321 0.000 2.775 248 V HA 0.039 4.243 4.120 0.140 0.000 0.299 248 V C 0.784 176.549 176.094 -0.549 0.000 1.062 248 V CA 0.004 62.174 62.300 -0.217 0.000 1.063 248 V CB 1.083 32.876 31.823 -0.049 0.000 0.994 248 V HN 0.776 nan 8.190 nan 0.000 0.483 249 I N 1.839 122.246 120.570 -0.272 0.000 5.826 249 I HA 0.246 4.500 4.170 0.140 0.000 0.231 249 I C 1.619 177.650 176.117 -0.142 0.000 0.892 249 I CA 1.402 62.514 61.300 -0.313 0.000 1.799 249 I CB -0.532 37.278 38.000 -0.317 0.000 1.433 249 I HN 1.020 nan 8.210 nan 0.000 0.466 250 H N 0.096 118.930 119.070 -0.393 0.000 4.059 250 H HA -0.147 4.496 4.556 0.146 0.000 0.139 250 H C -1.253 173.925 175.328 -0.250 0.000 0.756 250 H CA 1.140 57.066 56.048 -0.203 0.000 1.257 250 H CB -2.078 27.634 29.762 -0.083 0.000 0.775 250 H HN 0.592 nan 8.280 nan 0.000 0.511 251 D N 0.023 119.771 120.400 -1.088 0.000 2.671 251 D HA 0.310 5.034 4.640 0.140 0.000 0.273 251 D C 1.215 177.174 176.300 -0.567 0.000 1.264 251 D CA -0.187 53.378 54.000 -0.726 0.000 0.788 251 D CB -0.095 40.311 40.800 -0.657 0.000 1.324 251 D HN 0.085 nan 8.370 nan 0.000 0.424 252 I N 0.005 120.499 120.570 -0.126 0.000 2.248 252 I HA -0.271 3.984 4.170 0.140 0.000 0.248 252 I C 2.332 178.465 176.117 0.026 0.000 1.107 252 I CA 1.640 62.949 61.300 0.015 0.000 1.373 252 I CB -0.186 37.858 38.000 0.073 0.000 1.055 252 I HN 0.585 nan 8.210 nan 0.000 0.418 253 E N 0.537 120.729 120.200 -0.013 0.000 2.031 253 E HA -0.273 4.161 4.350 0.140 0.000 0.193 253 E C 2.229 178.954 176.600 0.209 0.000 0.994 253 E CA 1.988 58.445 56.400 0.095 0.000 0.800 253 E CB -0.073 29.657 29.700 0.048 0.000 0.752 253 E HN 0.363 nan 8.360 nan 0.000 0.447 254 T N 0.785 115.385 114.554 0.076 0.000 2.951 254 T HA -0.089 4.346 4.350 0.140 0.000 0.268 254 T C 1.845 176.652 174.700 0.178 0.000 1.073 254 T CA 0.757 62.951 62.100 0.157 0.000 1.134 254 T CB -0.186 68.638 68.868 -0.073 0.000 0.884 254 T HN 0.192 nan 8.240 nan 0.000 0.479 255 L N -0.576 120.663 121.223 0.027 0.000 2.093 255 L HA 0.046 4.470 4.340 0.140 0.000 0.208 255 L C 2.099 179.111 176.870 0.237 0.000 1.085 255 L CA 1.904 56.798 54.840 0.091 0.000 0.755 255 L CB -1.132 40.915 42.059 -0.020 0.000 0.904 255 L HN 0.589 nan 8.230 nan 0.000 0.435 256 W N 1.636 122.976 121.300 0.065 0.000 2.379 256 W HA -0.242 4.489 4.660 0.119 0.000 0.307 256 W C 2.795 179.373 176.519 0.097 0.000 1.200 256 W CA 2.286 59.671 57.345 0.066 0.000 1.297 256 W CB -0.256 29.221 29.460 0.029 0.000 1.140 256 W HN 0.422 nan 8.180 nan 0.000 0.507 257 Q N -0.207 119.631 119.800 0.063 0.000 2.083 257 Q HA -0.078 4.346 4.340 0.140 0.000 0.198 257 Q C 2.253 178.160 176.000 -0.156 0.000 0.969 257 Q CA 1.545 57.215 55.803 -0.222 0.000 0.838 257 Q CB -1.230 27.538 28.738 0.050 0.000 0.900 257 Q HN 0.223 nan 8.270 nan 0.000 0.436 258 A N 1.776 124.674 122.820 0.129 0.000 1.986 258 A HA -0.244 4.160 4.320 0.140 0.000 0.220 258 A C 1.807 179.401 177.584 0.017 0.000 1.171 258 A CA 1.745 53.876 52.037 0.157 0.000 0.640 258 A CB -0.615 18.623 19.000 0.398 0.000 0.811 258 A HN 0.421 nan 8.150 nan 0.000 0.451 259 E N -0.690 119.553 120.200 0.071 0.000 2.428 259 E HA -0.006 4.428 4.350 0.140 0.000 0.199 259 E C 1.064 177.617 176.600 -0.079 0.000 1.172 259 E CA 0.844 57.323 56.400 0.132 0.000 0.941 259 E CB -0.164 29.596 29.700 0.099 0.000 1.001 259 E HN 0.718 nan 8.360 nan 0.000 0.501 260 K N -3.869 116.418 120.400 -0.187 0.000 3.010 260 K HA 0.165 4.570 4.320 0.140 0.000 0.205 260 K C 1.787 178.243 176.600 -0.239 0.000 1.704 260 K CA 0.346 56.498 56.287 -0.226 0.000 1.297 260 K CB -0.330 31.980 32.500 -0.317 0.000 2.032 260 K HN -0.011 nan 8.250 nan 0.000 0.573 261 G N 1.226 109.851 108.800 -0.291 0.000 2.498 261 G HA2 -0.112 3.932 3.960 0.140 0.000 0.219 261 G HA3 -0.112 3.932 3.960 0.140 0.000 0.219 261 G C 1.076 175.794 174.900 -0.304 0.000 1.119 261 G CA 0.941 45.842 45.100 -0.333 0.000 0.766 261 G HN -0.024 nan 8.290 nan 0.000 0.552 262 L N -0.843 120.186 121.223 -0.323 0.000 2.749 262 L HA 0.349 4.773 4.340 0.140 0.000 0.242 262 L C 0.682 177.228 176.870 -0.539 0.000 1.103 262 L CA 0.009 54.593 54.840 -0.427 0.000 0.906 262 L CB 0.565 42.289 42.059 -0.557 0.000 1.228 262 L HN -0.048 nan 8.230 nan 0.000 0.517 263 V N -0.328 119.349 119.914 -0.395 0.000 3.718 263 V HA -0.254 3.951 4.120 0.140 0.000 0.530 263 V C -1.130 174.788 176.094 -0.293 0.000 0.682 263 V CA 0.327 62.474 62.300 -0.255 0.000 2.090 263 V CB -0.428 31.286 31.823 -0.182 0.000 2.494 263 V HN 0.390 nan 8.190 nan 0.000 0.517 264 W N 2.915 124.215 121.300 -0.001 0.000 4.199 264 W HA 0.386 5.223 4.660 0.296 0.000 0.288 264 W C -0.375 176.155 176.519 0.018 0.000 1.244 264 W CA -1.529 55.827 57.345 0.018 0.000 1.309 264 W CB 1.776 31.262 29.460 0.044 0.000 1.199 264 W HN 0.808 nan 8.180 nan 0.000 0.485 265 K N 1.246 121.801 120.400 0.257 0.000 2.307 265 K HA 0.014 4.418 4.320 0.140 0.000 0.219 265 K C 0.511 177.178 176.600 0.110 0.000 1.220 265 K CA 0.632 57.003 56.287 0.140 0.000 1.208 265 K CB -0.390 32.170 32.500 0.100 0.000 1.270 265 K HN 0.433 nan 8.250 nan 0.000 0.225 266 Q N 0.812 120.687 119.800 0.125 0.000 1.924 266 Q HA 0.251 4.676 4.340 0.140 0.000 0.207 266 Q C -0.586 175.483 176.000 0.114 0.000 0.831 266 Q CA -0.801 55.064 55.803 0.103 0.000 0.940 266 Q CB -0.137 28.664 28.738 0.104 0.000 1.263 266 Q HN 0.213 nan 8.270 nan 0.000 0.397 267 L N -0.193 121.088 121.223 0.098 0.000 0.584 267 L HA -0.180 4.244 4.340 0.140 0.000 0.356 267 L C -0.383 176.539 176.870 0.087 0.000 0.992 267 L CA 0.726 55.615 54.840 0.081 0.000 1.223 267 L CB 0.009 42.115 42.059 0.078 0.000 0.009 267 L HN 0.622 nan 8.230 nan 0.000 0.091 268 V N 3.005 122.950 119.914 0.052 0.000 2.450 268 V HA 0.196 4.400 4.120 0.140 0.000 0.264 268 V C 1.297 177.419 176.094 0.047 0.000 0.996 268 V CA 1.076 63.378 62.300 0.004 0.000 1.138 268 V CB -0.901 30.907 31.823 -0.025 0.000 1.051 268 V HN 1.341 nan 8.190 nan 0.000 0.470 269 N N 3.299 122.024 118.700 0.042 0.000 1.222 269 N HA -0.190 4.634 4.740 0.140 0.000 0.134 269 N C 0.528 176.040 175.510 0.004 0.000 0.787 269 N CA 1.576 54.630 53.050 0.007 0.000 0.929 269 N CB -1.273 37.303 38.487 0.148 0.000 1.170 269 N HN 2.337 nan 8.380 nan 0.000 0.541 270 G N -0.339 108.466 108.800 0.008 0.000 2.499 270 G HA2 0.161 4.205 3.960 0.140 0.000 0.474 270 G HA3 0.161 4.205 3.960 0.140 0.000 0.474 270 G C -0.744 174.174 174.900 0.031 0.000 1.044 270 G CA 0.085 45.217 45.100 0.054 0.000 1.316 270 G HN 0.501 nan 8.290 nan 0.000 0.617 271 L N 2.509 123.752 121.223 0.035 0.000 2.839 271 L HA 0.287 4.712 4.340 0.140 0.000 0.259 271 L C -1.477 175.427 176.870 0.056 0.000 1.369 271 L CA -1.592 53.272 54.840 0.040 0.000 0.845 271 L CB 0.765 42.827 42.059 0.006 0.000 1.181 271 L HN 0.337 nan 8.230 nan 0.000 0.529 272 P HA 0.145 nan 4.420 nan 0.000 0.272 272 P C -2.183 175.151 177.300 0.056 0.000 1.254 272 P CA -0.965 62.185 63.100 0.084 0.000 0.795 272 P CB 0.322 32.108 31.700 0.143 0.000 1.022 273 P HA -0.094 nan 4.420 nan 0.000 0.223 273 P C 1.005 178.244 177.300 -0.101 0.000 1.144 273 P CA 1.421 64.463 63.100 -0.098 0.000 0.783 273 P CB -0.323 31.258 31.700 -0.199 0.000 0.771 274 Y N -0.886 119.444 120.300 0.050 0.000 2.517 274 Y HA 0.244 4.874 4.550 0.134 0.000 0.281 274 Y C 1.390 177.342 175.900 0.086 0.000 1.125 274 Y CA 0.535 58.674 58.100 0.065 0.000 1.283 274 Y CB -0.157 38.346 38.460 0.071 0.000 1.042 274 Y HN -0.235 nan 8.280 nan 0.000 0.547 275 K N 0.919 121.452 120.400 0.221 0.000 2.553 275 K HA 0.559 4.963 4.320 0.140 0.000 0.250 275 K C -0.476 176.179 176.600 0.092 0.000 0.953 275 K CA -0.822 55.567 56.287 0.169 0.000 0.800 275 K CB 0.959 33.609 32.500 0.251 0.000 1.243 275 K HN 0.327 nan 8.250 nan 0.000 0.435 276 E N 1.469 121.688 120.200 0.031 0.000 2.518 276 E HA 0.625 5.060 4.350 0.140 0.000 0.248 276 E C 1.042 177.638 176.600 -0.007 0.000 1.028 276 E CA -0.683 55.720 56.400 0.005 0.000 0.922 276 E CB 0.908 30.599 29.700 -0.014 0.000 1.299 276 E HN 0.364 nan 8.360 nan 0.000 0.457 277 I N 1.111 121.676 120.570 -0.008 0.000 2.039 277 I HA -0.305 3.949 4.170 0.140 0.000 0.233 277 I C 1.992 178.078 176.117 -0.051 0.000 1.040 277 I CA 2.160 63.472 61.300 0.020 0.000 1.308 277 I CB -0.642 37.381 38.000 0.037 0.000 1.035 277 I HN 0.632 nan 8.210 nan 0.000 0.392 278 S N 0.014 115.610 115.700 -0.172 0.000 2.380 278 S HA -0.217 4.337 4.470 0.140 0.000 0.229 278 S C 2.066 176.257 174.600 -0.681 0.000 1.043 278 S CA 1.778 59.753 58.200 -0.375 0.000 1.038 278 S CB -0.847 62.144 63.200 -0.349 0.000 0.872 278 S HN 0.440 nan 8.310 nan 0.000 0.456 279 V N 1.549 121.073 119.914 -0.651 0.000 2.427 279 V HA -0.182 4.022 4.120 0.140 0.000 0.248 279 V C 2.321 178.120 176.094 -0.491 0.000 1.051 279 V CA 1.764 63.613 62.300 -0.751 0.000 1.048 279 V CB -0.790 30.746 31.823 -0.479 0.000 0.666 279 V HN 0.647 nan 8.190 nan 0.000 0.456 280 H N -0.186 118.706 119.070 -0.296 0.000 2.421 280 H HA -0.110 4.434 4.556 -0.020 0.000 0.298 280 H C 2.200 177.482 175.328 -0.077 0.000 1.087 280 H CA 1.910 57.901 56.048 -0.094 0.000 1.330 280 H CB 0.287 30.051 29.762 0.004 0.000 1.388 280 H HN 0.300 nan 8.280 nan 0.000 0.526 281 V N 0.847 120.687 119.914 -0.123 0.000 2.307 281 V HA -0.217 3.987 4.120 0.140 0.000 0.245 281 V C 2.391 178.417 176.094 -0.113 0.000 1.045 281 V CA 1.654 63.884 62.300 -0.117 0.000 1.024 281 V CB -0.971 30.809 31.823 -0.073 0.000 0.651 281 V HN 0.279 nan 8.190 nan 0.000 0.449 282 F N 0.394 120.153 119.950 -0.319 0.000 2.065 282 F HA -0.249 4.349 4.527 0.119 0.000 0.298 282 F C 2.348 178.124 175.800 -0.040 0.000 1.112 282 F CA 1.782 59.671 58.000 -0.185 0.000 1.212 282 F CB -0.637 38.179 39.000 -0.306 0.000 0.975 282 F HN 0.176 nan 8.300 nan 0.000 0.476 283 Y N 0.195 120.411 120.300 -0.140 0.000 2.207 283 Y HA -0.214 4.405 4.550 0.115 0.000 0.287 283 Y C 2.701 178.413 175.900 -0.315 0.000 1.156 283 Y CA 1.608 59.573 58.100 -0.225 0.000 1.182 283 Y CB -1.306 37.072 38.460 -0.137 0.000 0.979 283 Y HN 0.052 nan 8.280 nan 0.000 0.521 284 R N -0.292 120.069 120.500 -0.231 0.000 2.073 284 R HA -0.145 4.279 4.340 0.140 0.000 0.234 284 R C 2.359 178.510 176.300 -0.249 0.000 1.134 284 R CA 1.974 57.851 56.100 -0.372 0.000 0.952 284 R CB -1.046 28.962 30.300 -0.487 0.000 0.850 284 R HN 0.336 nan 8.270 nan 0.000 0.433 285 C N 0.769 119.957 119.300 -0.186 0.000 2.429 285 C HA -0.104 4.440 4.460 0.140 0.000 0.277 285 C C 2.636 177.541 174.990 -0.141 0.000 1.262 285 C CA 1.242 60.186 59.018 -0.122 0.000 1.733 285 C CB -0.934 26.775 27.740 -0.052 0.000 2.010 285 C HN 0.698 nan 8.230 nan 0.000 0.483 286 Q N -0.765 118.894 119.800 -0.234 0.000 2.378 286 Q HA -0.129 4.295 4.340 0.140 0.000 0.205 286 Q C 2.109 178.016 176.000 -0.155 0.000 0.954 286 Q CA 1.643 57.329 55.803 -0.194 0.000 0.901 286 Q CB -0.638 27.935 28.738 -0.275 0.000 0.981 286 Q HN 0.663 nan 8.270 nan 0.000 0.483 287 C N 0.702 119.913 119.300 -0.149 0.000 2.466 287 C HA -0.043 4.501 4.460 0.140 0.000 0.278 287 C C 2.596 177.513 174.990 -0.121 0.000 1.288 287 C CA 1.443 60.381 59.018 -0.134 0.000 1.722 287 C CB -0.894 26.760 27.740 -0.144 0.000 2.017 287 C HN 0.693 nan 8.230 nan 0.000 0.488 288 T N 0.264 114.754 114.554 -0.106 0.000 2.674 288 T HA -0.149 4.285 4.350 0.140 0.000 0.265 288 T C 1.766 176.417 174.700 -0.081 0.000 1.039 288 T CA 2.364 64.425 62.100 -0.066 0.000 1.150 288 T CB -0.671 68.174 68.868 -0.038 0.000 0.864 288 T HN 0.630 nan 8.240 nan 0.000 0.427 289 T N 1.893 116.392 114.554 -0.092 0.000 2.699 289 T HA -0.114 4.320 4.350 0.140 0.000 0.268 289 T C 2.108 176.699 174.700 -0.180 0.000 1.036 289 T CA 1.090 63.118 62.100 -0.120 0.000 1.147 289 T CB -0.593 68.238 68.868 -0.062 0.000 0.862 289 T HN 0.142 nan 8.240 nan 0.000 0.446 290 V N 1.255 121.043 119.914 -0.210 0.000 2.490 290 V HA -0.107 4.097 4.120 0.140 0.000 0.250 290 V C 2.689 178.671 176.094 -0.186 0.000 1.061 290 V CA 1.473 63.605 62.300 -0.280 0.000 1.064 290 V CB -0.439 31.115 31.823 -0.449 0.000 0.670 290 V HN 0.384 nan 8.190 nan 0.000 0.461 291 E N 0.239 120.362 120.200 -0.129 0.000 2.072 291 E HA -0.134 4.300 4.350 0.140 0.000 0.190 291 E C 2.336 178.900 176.600 -0.060 0.000 0.982 291 E CA 1.623 57.977 56.400 -0.078 0.000 0.803 291 E CB -0.287 29.387 29.700 -0.043 0.000 0.755 291 E HN 0.590 nan 8.360 nan 0.000 0.453 292 T N 0.677 115.193 114.554 -0.063 0.000 2.833 292 T HA -0.088 4.346 4.350 0.140 0.000 0.269 292 T C 2.010 176.687 174.700 -0.039 0.000 1.054 292 T CA 1.051 63.137 62.100 -0.023 0.000 1.135 292 T CB -0.140 68.687 68.868 -0.068 0.000 0.869 292 T HN -0.021 nan 8.240 nan 0.000 0.466 293 V N 1.444 121.287 119.914 -0.120 0.000 2.407 293 V HA -0.169 4.035 4.120 0.140 0.000 0.248 293 V C 2.665 178.708 176.094 -0.086 0.000 1.055 293 V CA 1.539 63.757 62.300 -0.137 0.000 1.049 293 V CB -0.510 31.194 31.823 -0.198 0.000 0.662 293 V HN 0.409 nan 8.190 nan 0.000 0.455 294 R N -0.069 120.382 120.500 -0.081 0.000 2.073 294 R HA -0.164 4.260 4.340 0.140 0.000 0.234 294 R C 2.295 178.546 176.300 -0.082 0.000 1.134 294 R CA 1.763 57.821 56.100 -0.071 0.000 0.952 294 R CB -0.311 29.949 30.300 -0.066 0.000 0.850 294 R HN 0.659 nan 8.270 nan 0.000 0.433 295 E N 0.756 120.903 120.200 -0.088 0.000 2.072 295 E HA -0.163 4.272 4.350 0.140 0.000 0.191 295 E C 2.139 178.614 176.600 -0.208 0.000 0.985 295 E CA 0.892 57.165 56.400 -0.211 0.000 0.801 295 E CB -0.167 29.398 29.700 -0.226 0.000 0.750 295 E HN 0.279 nan 8.360 nan 0.000 0.452 296 L N 0.978 122.206 121.223 0.009 0.000 2.131 296 L HA -0.161 4.263 4.340 0.140 0.000 0.210 296 L C 2.513 179.393 176.870 0.017 0.000 1.092 296 L CA 1.123 56.045 54.840 0.137 0.000 0.759 296 L CB -0.457 41.676 42.059 0.125 0.000 0.903 296 L HN 0.173 nan 8.230 nan 0.000 0.435 297 T N -1.225 113.301 114.554 -0.046 0.000 2.737 297 T HA -0.131 4.303 4.350 0.140 0.000 0.265 297 T C 1.796 176.438 174.700 -0.097 0.000 1.038 297 T CA 0.983 63.044 62.100 -0.065 0.000 1.144 297 T CB -0.058 68.789 68.868 -0.035 0.000 0.866 297 T HN 0.235 nan 8.240 nan 0.000 0.434 298 E N 0.683 120.824 120.200 -0.098 0.000 2.106 298 E HA -0.037 4.397 4.350 0.140 0.000 0.192 298 E C 1.815 178.338 176.600 -0.129 0.000 0.984 298 E CA 0.672 57.006 56.400 -0.109 0.000 0.806 298 E CB -0.461 29.163 29.700 -0.127 0.000 0.750 298 E HN 0.609 nan 8.360 nan 0.000 0.458 299 F N 1.413 121.175 119.950 -0.313 0.000 2.075 299 F HA -0.217 4.394 4.527 0.141 0.000 0.297 299 F C 2.257 177.903 175.800 -0.256 0.000 1.113 299 F CA 1.737 59.553 58.000 -0.307 0.000 1.218 299 F CB -0.102 38.694 39.000 -0.340 0.000 0.984 299 F HN 0.008 nan 8.300 nan 0.000 0.472 300 A N 0.657 123.057 122.820 -0.701 0.000 1.902 300 A HA -0.218 4.186 4.320 0.140 0.000 0.217 300 A C 2.109 179.203 177.584 -0.816 0.000 1.181 300 A CA 1.844 53.188 52.037 -1.155 0.000 0.623 300 A CB -0.763 17.287 19.000 -1.583 0.000 0.818 300 A HN 0.515 nan 8.150 nan 0.000 0.443 301 K N 0.185 120.370 120.400 -0.358 0.000 2.360 301 K HA -0.043 4.361 4.320 0.140 0.000 0.201 301 K C 1.737 178.314 176.600 -0.038 0.000 1.046 301 K CA 1.262 57.551 56.287 0.002 0.000 0.945 301 K CB -0.096 32.421 32.500 0.027 0.000 0.750 301 K HN 0.420 nan 8.250 nan 0.000 0.464 302 S N 0.451 116.056 115.700 -0.158 0.000 2.503 302 S HA 0.079 4.634 4.470 0.140 0.000 0.217 302 S C 0.543 175.115 174.600 -0.045 0.000 0.999 302 S CA -0.145 58.016 58.200 -0.065 0.000 0.914 302 S CB 0.091 63.247 63.200 -0.072 0.000 0.782 302 S HN 0.061 nan 8.310 nan 0.000 0.520 303 I N 3.021 123.446 120.570 -0.241 0.000 2.710 303 I HA 0.110 4.365 4.170 0.140 0.000 0.286 303 I C -1.339 174.721 176.117 -0.096 0.000 1.181 303 I CA -1.834 59.332 61.300 -0.223 0.000 1.430 303 I CB -0.067 37.740 38.000 -0.322 0.000 1.367 303 I HN -0.006 nan 8.210 nan 0.000 0.577 304 P HA -0.252 nan 4.420 nan 0.000 0.223 304 P C 0.949 178.243 177.300 -0.011 0.000 0.816 304 P CA 2.111 65.129 63.100 -0.137 0.000 1.074 304 P CB -0.078 31.597 31.700 -0.041 0.000 0.700 305 S N -2.489 113.248 115.700 0.061 0.000 2.754 305 S HA 0.035 4.589 4.470 0.140 0.000 0.223 305 S C 1.484 176.106 174.600 0.038 0.000 0.951 305 S CA -0.242 57.980 58.200 0.037 0.000 0.954 305 S CB -1.499 61.727 63.200 0.043 0.000 0.780 305 S HN 0.082 nan 8.310 nan 0.000 0.509 306 F N 2.864 122.775 119.950 -0.065 0.000 2.098 306 F HA -0.008 4.604 4.527 0.141 0.000 0.294 306 F C 2.280 178.035 175.800 -0.074 0.000 1.107 306 F CA 1.412 59.370 58.000 -0.070 0.000 1.234 306 F CB -0.479 38.459 39.000 -0.103 0.000 1.002 306 F HN 0.212 nan 8.300 nan 0.000 0.472 307 S N -0.296 115.430 115.700 0.043 0.000 2.537 307 S HA -0.141 4.414 4.470 0.140 0.000 0.240 307 S C 2.024 176.526 174.600 -0.164 0.000 0.981 307 S CA 0.991 59.157 58.200 -0.056 0.000 0.948 307 S CB -0.425 62.789 63.200 0.023 0.000 0.759 307 S HN 0.372 nan 8.310 nan 0.000 0.531 308 S N 1.289 116.884 115.700 -0.175 0.000 2.368 308 S HA 0.106 4.661 4.470 0.140 0.000 0.224 308 S C 0.857 175.261 174.600 -0.327 0.000 1.029 308 S CA 0.428 58.501 58.200 -0.212 0.000 0.988 308 S CB -0.277 62.831 63.200 -0.153 0.000 0.838 308 S HN 0.406 nan 8.310 nan 0.000 0.462 309 L N 1.293 122.315 121.223 -0.334 0.000 2.483 309 L HA 0.054 4.478 4.340 0.140 0.000 0.277 309 L C 0.100 176.765 176.870 -0.342 0.000 1.248 309 L CA -0.210 54.429 54.840 -0.334 0.000 0.825 309 L CB -0.027 41.818 42.059 -0.357 0.000 1.096 309 L HN 0.156 nan 8.230 nan 0.000 0.512 310 F N 0.744 120.613 119.950 -0.135 0.000 2.450 310 F HA 0.066 4.677 4.527 0.140 0.000 0.339 310 F C 1.324 177.057 175.800 -0.112 0.000 1.146 310 F CA -0.018 57.923 58.000 -0.099 0.000 1.267 310 F CB 0.358 39.318 39.000 -0.067 0.000 1.178 310 F HN 0.336 nan 8.300 nan 0.000 0.585 311 L N 1.865 123.176 121.223 0.146 0.000 2.021 311 L HA -0.362 4.062 4.340 0.140 0.000 0.215 311 L C 2.053 178.949 176.870 0.044 0.000 1.074 311 L CA 2.480 57.354 54.840 0.056 0.000 0.760 311 L CB -0.618 41.479 42.059 0.064 0.000 0.889 311 L HN 0.774 nan 8.230 nan 0.000 0.433 312 N N -1.212 117.527 118.700 0.066 0.000 2.104 312 N HA -0.244 4.580 4.740 0.140 0.000 0.190 312 N C 1.315 176.849 175.510 0.041 0.000 1.024 312 N CA 1.508 54.582 53.050 0.041 0.000 0.853 312 N CB -0.281 38.218 38.487 0.021 0.000 1.008 312 N HN 0.270 nan 8.380 nan 0.000 0.424 313 D N 0.395 120.820 120.400 0.041 0.000 2.224 313 D HA -0.078 4.646 4.640 0.140 0.000 0.205 313 D C 2.000 178.275 176.300 -0.041 0.000 0.965 313 D CA 0.729 54.735 54.000 0.010 0.000 0.852 313 D CB -0.078 40.725 40.800 0.004 0.000 0.947 313 D HN 0.509 nan 8.370 nan 0.000 0.494 314 Q N 0.004 119.739 119.800 -0.108 0.000 2.123 314 Q HA -0.054 4.370 4.340 0.140 0.000 0.199 314 Q C 2.308 178.373 176.000 0.109 0.000 0.966 314 Q CA 0.698 56.425 55.803 -0.127 0.000 0.845 314 Q CB 0.173 28.791 28.738 -0.200 0.000 0.907 314 Q HN 0.146 nan 8.270 nan 0.000 0.439 315 V N 0.683 120.637 119.914 0.067 0.000 2.407 315 V HA -0.233 3.971 4.120 0.140 0.000 0.248 315 V C 2.101 178.239 176.094 0.074 0.000 1.055 315 V CA 2.076 64.416 62.300 0.066 0.000 1.049 315 V CB -0.675 31.170 31.823 0.037 0.000 0.662 315 V HN 0.417 nan 8.190 nan 0.000 0.455 316 T N 0.194 114.808 114.554 0.100 0.000 2.821 316 T HA -0.039 4.396 4.350 0.140 0.000 0.267 316 T C 1.861 176.704 174.700 0.238 0.000 1.046 316 T CA 1.226 63.430 62.100 0.173 0.000 1.139 316 T CB -0.177 68.791 68.868 0.168 0.000 0.871 316 T HN 0.290 nan 8.240 nan 0.000 0.454 317 L N 0.250 121.588 121.223 0.193 0.000 2.027 317 L HA 0.010 4.435 4.340 0.140 0.000 0.206 317 L C 2.447 179.430 176.870 0.187 0.000 1.074 317 L CA 1.059 56.031 54.840 0.220 0.000 0.745 317 L CB -0.531 41.696 42.059 0.280 0.000 0.898 317 L HN 0.246 nan 8.230 nan 0.000 0.433 318 L N -0.078 121.242 121.223 0.162 0.000 1.994 318 L HA -0.252 4.172 4.340 0.140 0.000 0.208 318 L C 2.739 179.601 176.870 -0.013 0.000 1.071 318 L CA 1.398 56.278 54.840 0.068 0.000 0.745 318 L CB -0.587 41.510 42.059 0.062 0.000 0.892 318 L HN 0.262 nan 8.230 nan 0.000 0.431 319 K N -0.240 120.131 120.400 -0.048 0.000 2.089 319 K HA -0.255 4.149 4.320 0.140 0.000 0.210 319 K C 1.906 178.334 176.600 -0.287 0.000 1.048 319 K CA 2.045 58.204 56.287 -0.213 0.000 0.926 319 K CB -0.166 32.151 32.500 -0.305 0.000 0.714 319 K HN 0.255 nan 8.250 nan 0.000 0.448 320 Y N -1.448 118.866 120.300 0.023 0.000 2.478 320 Y HA 0.189 4.824 4.550 0.142 0.000 0.261 320 Y C 2.080 177.995 175.900 0.026 0.000 1.127 320 Y CA 0.608 58.730 58.100 0.036 0.000 1.288 320 Y CB 0.840 39.324 38.460 0.041 0.000 1.084 320 Y HN 0.191 nan 8.280 nan 0.000 0.530 321 G N -1.768 107.103 108.800 0.119 0.000 2.848 321 G HA2 -0.024 4.020 3.960 0.140 0.000 0.213 321 G HA3 -0.024 4.020 3.960 0.140 0.000 0.213 321 G C 1.491 176.369 174.900 -0.037 0.000 1.101 321 G CA 0.410 45.541 45.100 0.052 0.000 0.778 321 G HN 0.184 nan 8.290 nan 0.000 0.536 322 V N 0.754 120.614 119.914 -0.090 0.000 2.392 322 V HA -0.226 3.978 4.120 0.140 0.000 0.249 322 V C 2.416 178.296 176.094 -0.356 0.000 1.059 322 V CA 2.516 64.693 62.300 -0.205 0.000 1.051 322 V CB -0.448 31.218 31.823 -0.262 0.000 0.658 322 V HN 0.560 nan 8.190 nan 0.000 0.455 323 H N -0.402 118.494 119.070 -0.290 0.000 2.428 323 H HA -0.032 4.606 4.556 0.137 0.000 0.296 323 H C 2.331 177.274 175.328 -0.642 0.000 1.062 323 H CA 1.597 57.301 56.048 -0.573 0.000 1.350 323 H CB 0.174 29.683 29.762 -0.422 0.000 1.403 323 H HN 0.539 nan 8.280 nan 0.000 0.533 324 E N 0.218 120.307 120.200 -0.184 0.000 2.106 324 E HA -0.120 4.314 4.350 0.140 0.000 0.192 324 E C 2.337 178.837 176.600 -0.167 0.000 0.984 324 E CA 0.729 57.049 56.400 -0.134 0.000 0.806 324 E CB -0.001 29.668 29.700 -0.051 0.000 0.750 324 E HN 0.490 nan 8.360 nan 0.000 0.458 325 A N 1.262 123.985 122.820 -0.161 0.000 1.897 325 A HA -0.124 4.280 4.320 0.140 0.000 0.215 325 A C 2.163 179.633 177.584 -0.191 0.000 1.181 325 A CA 0.792 52.754 52.037 -0.124 0.000 0.620 325 A CB -0.482 18.479 19.000 -0.065 0.000 0.821 325 A HN 0.103 nan 8.150 nan 0.000 0.443 326 I N -1.171 119.219 120.570 -0.301 0.000 2.127 326 I HA -0.257 3.997 4.170 0.140 0.000 0.241 326 I C 2.034 178.027 176.117 -0.207 0.000 1.075 326 I CA 1.455 62.560 61.300 -0.325 0.000 1.334 326 I CB -0.500 37.210 38.000 -0.484 0.000 1.040 326 I HN 0.281 nan 8.210 nan 0.000 0.405 327 F N 1.047 120.879 119.950 -0.196 0.000 2.408 327 F HA -0.124 4.484 4.527 0.134 0.000 0.300 327 F C 2.424 178.047 175.800 -0.295 0.000 1.090 327 F CA 0.740 58.579 58.000 -0.269 0.000 1.427 327 F CB -1.381 37.399 39.000 -0.367 0.000 1.070 327 F HN 0.046 nan 8.300 nan 0.000 0.549 328 A N -0.368 122.377 122.820 -0.125 0.000 1.903 328 A HA -0.067 4.337 4.320 0.140 0.000 0.213 328 A C 2.227 179.707 177.584 -0.173 0.000 1.185 328 A CA 0.877 52.778 52.037 -0.227 0.000 0.628 328 A CB -0.525 18.434 19.000 -0.069 0.000 0.830 328 A HN 0.267 nan 8.150 nan 0.000 0.446 329 M N -0.798 118.731 119.600 -0.117 0.000 2.296 329 M HA -0.054 4.511 4.480 0.140 0.000 0.265 329 M C 2.036 178.294 176.300 -0.070 0.000 1.064 329 M CA 0.859 56.090 55.300 -0.114 0.000 1.109 329 M CB -0.392 32.050 32.600 -0.263 0.000 1.396 329 M HN 0.421 nan 8.290 nan 0.000 0.430 330 L N 1.114 122.304 121.223 -0.055 0.000 2.129 330 L HA -0.152 4.273 4.340 0.140 0.000 0.212 330 L C 2.502 179.358 176.870 -0.024 0.000 1.087 330 L CA 2.025 56.843 54.840 -0.036 0.000 0.757 330 L CB -0.727 41.322 42.059 -0.017 0.000 0.896 330 L HN 0.228 nan 8.230 nan 0.000 0.434 331 A N -1.887 120.943 122.820 0.016 0.000 2.015 331 A HA -0.132 4.272 4.320 0.140 0.000 0.219 331 A C 2.333 179.979 177.584 0.103 0.000 1.163 331 A CA 1.602 53.690 52.037 0.085 0.000 0.646 331 A CB -0.686 18.437 19.000 0.205 0.000 0.806 331 A HN 0.526 nan 8.150 nan 0.000 0.448 332 S N -0.130 115.622 115.700 0.087 0.000 2.423 332 S HA -0.089 4.466 4.470 0.140 0.000 0.231 332 S C 1.557 176.203 174.600 0.078 0.000 1.014 332 S CA 1.416 59.670 58.200 0.089 0.000 0.965 332 S CB -0.433 62.813 63.200 0.077 0.000 0.785 332 S HN 0.836 nan 8.310 nan 0.000 0.495 333 I N -2.179 118.431 120.570 0.066 0.000 4.018 333 I HA 0.379 4.633 4.170 0.140 0.000 0.337 333 I C 0.431 176.629 176.117 0.136 0.000 1.327 333 I CA -0.255 61.100 61.300 0.093 0.000 1.100 333 I CB 0.157 38.202 38.000 0.076 0.000 1.025 333 I HN -0.064 nan 8.210 nan 0.000 0.396 334 V N 1.989 121.969 119.914 0.110 0.000 3.262 334 V HA 0.439 4.643 4.120 0.140 0.000 0.313 334 V C -0.297 175.946 176.094 0.248 0.000 1.070 334 V CA -0.299 62.095 62.300 0.157 0.000 1.049 334 V CB 1.728 33.549 31.823 -0.003 0.000 1.157 334 V HN 0.577 nan 8.190 nan 0.000 0.454 335 N N 0.480 119.406 118.700 0.378 0.000 2.708 335 N HA 0.326 5.150 4.740 0.140 0.000 0.257 335 N C 0.443 176.157 175.510 0.340 0.000 1.373 335 N CA 0.173 53.418 53.050 0.325 0.000 0.843 335 N CB 2.090 40.800 38.487 0.371 0.000 1.503 335 N HN 0.459 nan 8.380 nan 0.000 0.504 336 K N 0.096 120.620 120.400 0.206 0.000 2.209 336 K HA -0.058 4.346 4.320 0.140 0.000 0.204 336 K C 0.658 177.304 176.600 0.075 0.000 1.048 336 K CA 1.802 58.172 56.287 0.138 0.000 0.940 336 K CB -0.383 32.165 32.500 0.080 0.000 0.729 336 K HN 0.658 nan 8.250 nan 0.000 0.451 337 D N -1.074 119.406 120.400 0.134 0.000 2.501 337 D HA 0.279 5.003 4.640 0.140 0.000 0.224 337 D C 0.396 176.799 176.300 0.171 0.000 1.202 337 D CA 0.723 54.782 54.000 0.097 0.000 0.829 337 D CB 0.776 41.648 40.800 0.120 0.000 1.023 337 D HN 0.527 nan 8.370 nan 0.000 0.499 338 G N 0.537 109.485 108.800 0.246 0.000 2.320 338 G HA2 0.324 4.368 3.960 0.140 0.000 0.297 338 G HA3 0.324 4.368 3.960 0.140 0.000 0.297 338 G C -2.373 172.713 174.900 0.311 0.000 1.344 338 G CA -0.855 44.291 45.100 0.077 0.000 0.851 338 G HN 0.041 nan 8.290 nan 0.000 0.567 339 L N -0.432 120.739 121.223 -0.086 0.000 2.362 339 L HA 0.895 5.320 4.340 0.140 0.000 0.271 339 L C -0.853 176.049 176.870 0.052 0.000 1.002 339 L CA -1.058 53.854 54.840 0.119 0.000 0.818 339 L CB 1.833 43.965 42.059 0.121 0.000 1.298 339 L HN 0.690 nan 8.230 nan 0.000 0.420 340 L N 5.609 127.015 121.223 0.305 0.000 2.290 340 L HA 0.660 5.084 4.340 0.140 0.000 0.284 340 L C -0.275 176.723 176.870 0.213 0.000 1.078 340 L CA 0.181 55.240 54.840 0.364 0.000 0.815 340 L CB 1.117 43.358 42.059 0.303 0.000 1.162 340 L HN 0.592 nan 8.230 nan 0.000 0.435 341 V N 2.226 122.273 119.914 0.222 0.000 3.156 341 V HA 0.926 5.130 4.120 0.140 0.000 0.311 341 V C 0.287 176.519 176.094 0.229 0.000 1.208 341 V CA -0.885 61.553 62.300 0.230 0.000 1.063 341 V CB 1.089 33.087 31.823 0.291 0.000 1.098 341 V HN 1.446 nan 8.190 nan 0.000 0.452 342 A N 1.532 124.534 122.820 0.303 0.000 2.303 342 A HA -0.183 4.222 4.320 0.140 0.000 0.286 342 A C 0.769 178.398 177.584 0.075 0.000 1.429 342 A CA 1.270 53.406 52.037 0.166 0.000 0.738 342 A CB -2.579 16.347 19.000 -0.123 0.000 1.149 342 A HN 2.625 nan 8.150 nan 0.000 0.364 343 N N -1.422 117.339 118.700 0.102 0.000 2.698 343 N HA -0.005 4.820 4.740 0.140 0.000 0.258 343 N C 1.758 177.303 175.510 0.058 0.000 0.978 343 N CA 2.859 55.949 53.050 0.066 0.000 0.777 343 N CB -1.030 37.480 38.487 0.038 0.000 0.907 343 N HN 2.499 nan 8.380 nan 0.000 0.543 344 G N -1.408 107.444 108.800 0.086 0.000 2.377 344 G HA2 -0.424 3.620 3.960 0.140 0.000 0.250 344 G HA3 -0.424 3.620 3.960 0.140 0.000 0.250 344 G C 1.208 176.160 174.900 0.087 0.000 1.039 344 G CA 1.222 46.376 45.100 0.089 0.000 0.625 344 G HN 1.513 nan 8.290 nan 0.000 0.526 345 S N 0.511 116.243 115.700 0.054 0.000 2.399 345 S HA 0.378 4.933 4.470 0.140 0.000 0.231 345 S C 1.484 176.141 174.600 0.095 0.000 1.022 345 S CA 1.699 59.923 58.200 0.039 0.000 0.983 345 S CB -0.205 62.974 63.200 -0.034 0.000 0.803 345 S HN 1.883 nan 8.310 nan 0.000 0.480 346 G N -0.153 108.721 108.800 0.124 0.000 2.597 346 G HA2 0.630 4.675 3.960 0.140 0.000 0.317 346 G HA3 0.630 4.675 3.960 0.140 0.000 0.317 346 G C -1.594 173.486 174.900 0.299 0.000 1.230 346 G CA -1.014 44.208 45.100 0.204 0.000 0.996 346 G HN 0.370 nan 8.290 nan 0.000 0.490 347 F N 0.853 120.864 119.950 0.102 0.000 2.991 347 F HA 0.428 5.049 4.527 0.157 0.000 0.355 347 F C -0.999 174.849 175.800 0.080 0.000 1.262 347 F CA -0.764 57.292 58.000 0.094 0.000 1.127 347 F CB 1.375 40.414 39.000 0.064 0.000 1.447 347 F HN 0.368 nan 8.300 nan 0.000 0.584 348 V N 4.715 124.383 119.914 -0.410 0.000 2.465 348 V HA 0.348 4.552 4.120 0.140 0.000 0.279 348 V C 0.481 176.277 176.094 -0.497 0.000 1.045 348 V CA -0.220 61.916 62.300 -0.273 0.000 0.938 348 V CB 1.557 33.389 31.823 0.016 0.000 0.986 348 V HN 0.822 nan 8.190 nan 0.000 0.467 349 T N 2.351 116.763 114.554 -0.237 0.000 2.898 349 T HA 0.167 4.601 4.350 0.140 0.000 0.301 349 T C 1.085 175.754 174.700 -0.051 0.000 1.049 349 T CA -0.314 61.703 62.100 -0.138 0.000 1.095 349 T CB 0.888 69.787 68.868 0.052 0.000 0.976 349 T HN 0.653 nan 8.240 nan 0.000 0.539 350 R N 0.481 120.895 120.500 -0.144 0.000 2.115 350 R HA -0.082 4.343 4.340 0.140 0.000 0.226 350 R C 1.966 178.171 176.300 -0.158 0.000 1.100 350 R CA 0.920 56.831 56.100 -0.315 0.000 0.980 350 R CB -0.084 29.801 30.300 -0.693 0.000 0.875 350 R HN 0.711 nan 8.270 nan 0.000 0.445 351 E N 0.315 120.485 120.200 -0.050 0.000 2.051 351 E HA -0.216 4.219 4.350 0.140 0.000 0.192 351 E C 1.631 178.274 176.600 0.072 0.000 0.991 351 E CA 1.020 57.426 56.400 0.010 0.000 0.799 351 E CB -0.498 29.237 29.700 0.058 0.000 0.748 351 E HN 0.281 nan 8.360 nan 0.000 0.449 352 F N 1.818 121.757 119.950 -0.019 0.000 2.065 352 F HA -0.204 4.354 4.527 0.052 0.000 0.298 352 F C 2.199 177.992 175.800 -0.012 0.000 1.112 352 F CA 1.346 59.337 58.000 -0.014 0.000 1.212 352 F CB -0.573 38.418 39.000 -0.015 0.000 0.975 352 F HN -0.073 nan 8.300 nan 0.000 0.476 353 L N -0.124 121.017 121.223 -0.137 0.000 2.127 353 L HA -0.219 4.205 4.340 0.140 0.000 0.211 353 L C 2.563 179.335 176.870 -0.163 0.000 1.089 353 L CA 1.493 56.209 54.840 -0.207 0.000 0.757 353 L CB -0.645 41.417 42.059 0.004 0.000 0.899 353 L HN 0.099 nan 8.230 nan 0.000 0.434 354 R N -0.677 119.758 120.500 -0.108 0.000 2.189 354 R HA -0.019 4.406 4.340 0.140 0.000 0.218 354 R C 1.745 177.994 176.300 -0.086 0.000 1.074 354 R CA 0.833 56.887 56.100 -0.077 0.000 0.991 354 R CB -0.131 30.131 30.300 -0.064 0.000 0.883 354 R HN 0.189 nan 8.270 nan 0.000 0.457 355 S N 0.765 116.391 115.700 -0.124 0.000 2.743 355 S HA 0.176 4.730 4.470 0.140 0.000 0.230 355 S C 0.400 174.896 174.600 -0.172 0.000 0.950 355 S CA 0.098 58.233 58.200 -0.109 0.000 0.976 355 S CB -0.081 63.089 63.200 -0.050 0.000 0.779 355 S HN 0.137 nan 8.310 nan 0.000 0.487 356 L N 0.851 121.960 121.223 -0.190 0.000 2.431 356 L HA 0.442 4.866 4.340 0.140 0.000 0.260 356 L C 1.193 178.025 176.870 -0.064 0.000 1.098 356 L CA -1.115 53.617 54.840 -0.179 0.000 0.800 356 L CB 0.426 42.366 42.059 -0.199 0.000 1.210 356 L HN 0.077 nan 8.230 nan 0.000 0.465 357 R N 0.201 120.688 120.500 -0.021 0.000 2.973 357 R HA -0.084 4.340 4.340 0.140 0.000 0.277 357 R C 1.111 177.440 176.300 0.048 0.000 1.000 357 R CA -0.140 55.984 56.100 0.041 0.000 1.175 357 R CB 0.394 30.768 30.300 0.124 0.000 1.113 357 R HN 0.466 nan 8.270 nan 0.000 0.495 358 K N 1.303 121.714 120.400 0.018 0.000 2.001 358 K HA -0.083 4.321 4.320 0.140 0.000 0.208 358 K C -0.769 175.793 176.600 -0.063 0.000 1.048 358 K CA 1.589 57.862 56.287 -0.022 0.000 0.932 358 K CB -1.270 31.209 32.500 -0.036 0.000 0.715 358 K HN 0.538 nan 8.250 nan 0.000 0.437 359 P HA -0.179 nan 4.420 nan 0.000 0.212 359 P C 1.403 178.471 177.300 -0.386 0.000 1.178 359 P CA 1.480 64.381 63.100 -0.331 0.000 0.915 359 P CB -0.196 31.181 31.700 -0.538 0.000 0.788 360 F N 1.282 121.122 119.950 -0.183 0.000 2.022 360 F HA -0.141 4.502 4.527 0.193 0.000 0.293 360 F C 2.793 178.535 175.800 -0.096 0.000 1.425 360 F CA 1.717 59.613 58.000 -0.174 0.000 1.145 360 F CB -1.820 37.069 39.000 -0.185 0.000 0.961 360 F HN 0.075 nan 8.300 nan 0.000 0.514 361 S N 0.743 116.553 115.700 0.185 0.000 2.949 361 S HA -0.451 4.103 4.470 0.140 0.000 0.452 361 S C 0.874 175.503 174.600 0.049 0.000 1.270 361 S CA 2.075 60.314 58.200 0.066 0.000 2.268 361 S CB -2.558 60.651 63.200 0.015 0.000 1.778 361 S HN 0.677 nan 8.310 nan 0.000 0.481 362 D N 1.414 121.827 120.400 0.021 0.000 2.400 362 D HA 0.458 5.182 4.640 0.140 0.000 0.243 362 D C 1.019 177.329 176.300 0.017 0.000 1.184 362 D CA 0.519 54.525 54.000 0.011 0.000 0.853 362 D CB -0.222 40.569 40.800 -0.014 0.000 0.944 362 D HN 0.736 nan 8.370 nan 0.000 0.501 363 I N 0.088 120.688 120.570 0.051 0.000 4.181 363 I HA 0.128 4.382 4.170 0.140 0.000 0.331 363 I C 1.226 177.393 176.117 0.085 0.000 1.312 363 I CA -0.012 61.335 61.300 0.078 0.000 1.146 363 I CB 0.353 38.425 38.000 0.121 0.000 1.074 363 I HN 0.126 nan 8.210 nan 0.000 0.402 364 I N -3.273 117.351 120.570 0.089 0.000 3.790 364 I HA 0.161 4.415 4.170 0.140 0.000 0.305 364 I C 1.982 178.184 176.117 0.142 0.000 1.253 364 I CA 0.127 61.477 61.300 0.084 0.000 1.355 364 I CB -0.411 37.676 38.000 0.145 0.000 1.137 364 I HN -0.042 nan 8.210 nan 0.000 0.435 365 E N 3.018 123.301 120.200 0.138 0.000 2.023 365 E HA -0.132 4.302 4.350 0.140 0.000 0.196 365 E C -0.368 176.319 176.600 0.145 0.000 1.003 365 E CA 2.204 58.702 56.400 0.164 0.000 0.809 365 E CB -1.450 28.295 29.700 0.075 0.000 0.755 365 E HN 0.384 nan 8.360 nan 0.000 0.449 366 P HA -0.190 nan 4.420 nan 0.000 0.218 366 P C 1.027 178.342 177.300 0.025 0.000 1.146 366 P CA 1.441 64.565 63.100 0.040 0.000 0.820 366 P CB -0.013 31.686 31.700 -0.001 0.000 0.778 367 K N -0.683 119.682 120.400 -0.059 0.000 2.007 367 K HA -0.063 4.341 4.320 0.140 0.000 0.206 367 K C 2.206 178.805 176.600 -0.002 0.000 1.047 367 K CA 0.971 57.164 56.287 -0.156 0.000 0.937 367 K CB -1.318 30.954 32.500 -0.379 0.000 0.718 367 K HN 0.157 nan 8.250 nan 0.000 0.438 368 F N 2.544 122.505 119.950 0.019 0.000 2.115 368 F HA -0.218 4.387 4.527 0.129 0.000 0.300 368 F C 2.366 178.207 175.800 0.067 0.000 1.092 368 F CA 1.607 59.637 58.000 0.050 0.000 1.245 368 F CB -0.399 38.621 39.000 0.033 0.000 0.995 368 F HN 0.205 nan 8.300 nan 0.000 0.481 369 E N -0.910 119.440 120.200 0.251 0.000 2.097 369 E HA -0.286 4.148 4.350 0.140 0.000 0.196 369 E C 2.084 178.771 176.600 0.146 0.000 1.000 369 E CA 1.696 58.196 56.400 0.166 0.000 0.804 369 E CB -0.507 29.272 29.700 0.131 0.000 0.740 369 E HN 0.436 nan 8.360 nan 0.000 0.454 370 F N 1.274 121.249 119.950 0.042 0.000 2.060 370 F HA -0.129 4.482 4.527 0.139 0.000 0.295 370 F C 2.340 178.189 175.800 0.081 0.000 1.120 370 F CA 1.452 59.477 58.000 0.043 0.000 1.205 370 F CB -0.483 38.504 39.000 -0.022 0.000 0.986 370 F HN -0.049 nan 8.300 nan 0.000 0.470 371 A N -0.011 122.921 122.820 0.187 0.000 1.958 371 A HA -0.194 4.210 4.320 0.140 0.000 0.221 371 A C 2.256 179.887 177.584 0.077 0.000 1.178 371 A CA 2.201 54.310 52.037 0.119 0.000 0.642 371 A CB -1.498 17.530 19.000 0.046 0.000 0.816 371 A HN 0.330 nan 8.150 nan 0.000 0.453 372 V N 0.085 120.046 119.914 0.079 0.000 2.216 372 V HA -0.318 3.887 4.120 0.140 0.000 0.243 372 V C 2.440 178.520 176.094 -0.024 0.000 1.044 372 V CA 2.478 64.813 62.300 0.059 0.000 0.995 372 V CB -0.855 31.014 31.823 0.077 0.000 0.633 372 V HN 0.596 nan 8.190 nan 0.000 0.446 373 K N -0.442 119.913 120.400 -0.075 0.000 2.063 373 K HA -0.227 4.177 4.320 0.140 0.000 0.208 373 K C 2.106 178.580 176.600 -0.211 0.000 1.048 373 K CA 2.087 58.292 56.287 -0.136 0.000 0.928 373 K CB -0.492 31.919 32.500 -0.148 0.000 0.713 373 K HN 0.410 nan 8.250 nan 0.000 0.442 374 F N 2.385 122.066 119.950 -0.449 0.000 2.269 374 F HA -0.147 4.465 4.527 0.142 0.000 0.301 374 F C 1.532 177.162 175.800 -0.283 0.000 1.082 374 F CA 1.196 58.919 58.000 -0.462 0.000 1.360 374 F CB 0.033 38.643 39.000 -0.650 0.000 1.041 374 F HN 0.042 nan 8.300 nan 0.000 0.512 375 N N 0.203 118.839 118.700 -0.107 0.000 2.461 375 N HA 0.058 4.883 4.740 0.140 0.000 0.188 375 N C 1.803 177.196 175.510 -0.194 0.000 1.134 375 N CA 0.784 53.763 53.050 -0.118 0.000 0.878 375 N CB -0.039 38.454 38.487 0.010 0.000 0.972 375 N HN 0.379 nan 8.380 nan 0.000 0.456 376 A N 0.767 123.448 122.820 -0.231 0.000 1.968 376 A HA 0.003 4.407 4.320 0.140 0.000 0.217 376 A C 2.110 179.498 177.584 -0.327 0.000 1.169 376 A CA 0.609 52.516 52.037 -0.217 0.000 0.638 376 A CB -0.447 18.444 19.000 -0.183 0.000 0.812 376 A HN 0.221 nan 8.150 nan 0.000 0.446 377 L N -0.796 120.116 121.223 -0.517 0.000 2.353 377 L HA -0.094 4.330 4.340 0.140 0.000 0.220 377 L C 0.252 176.735 176.870 -0.645 0.000 1.133 377 L CA 0.838 55.197 54.840 -0.802 0.000 0.798 377 L CB -0.837 40.605 42.059 -1.028 0.000 0.922 377 L HN 0.474 nan 8.230 nan 0.000 0.445 378 E N 0.419 120.387 120.200 -0.387 0.000 2.320 378 E HA -0.205 4.229 4.350 0.140 0.000 0.234 378 E C -0.247 176.301 176.600 -0.087 0.000 1.183 378 E CA -0.014 56.278 56.400 -0.181 0.000 0.713 378 E CB -1.715 27.936 29.700 -0.082 0.000 1.226 378 E HN 0.457 nan 8.360 nan 0.000 0.382 379 L N 0.861 121.957 121.223 -0.213 0.000 2.466 379 L HA 0.302 4.726 4.340 0.140 0.000 0.257 379 L C 0.868 177.760 176.870 0.036 0.000 1.189 379 L CA -0.178 54.590 54.840 -0.121 0.000 0.813 379 L CB 0.319 42.225 42.059 -0.255 0.000 1.118 379 L HN 0.155 nan 8.230 nan 0.000 0.471 380 D N -2.126 118.337 120.400 0.105 0.000 2.450 380 D HA 0.151 4.875 4.640 0.140 0.000 0.238 380 D C 0.169 176.523 176.300 0.090 0.000 1.020 380 D CA -0.675 53.390 54.000 0.109 0.000 1.010 380 D CB 0.856 41.726 40.800 0.117 0.000 1.342 380 D HN 0.356 nan 8.370 nan 0.000 0.530 381 D N -0.294 120.185 120.400 0.132 0.000 2.190 381 D HA -0.216 4.508 4.640 0.140 0.000 0.200 381 D C 1.859 178.167 176.300 0.014 0.000 0.992 381 D CA 1.968 56.038 54.000 0.117 0.000 0.854 381 D CB -0.122 40.904 40.800 0.377 0.000 0.936 381 D HN 0.512 nan 8.370 nan 0.000 0.462 382 S N 0.958 116.650 115.700 -0.012 0.000 2.368 382 S HA -0.157 4.397 4.470 0.140 0.000 0.225 382 S C 1.504 176.014 174.600 -0.150 0.000 1.030 382 S CA 1.074 59.045 58.200 -0.382 0.000 0.999 382 S CB -0.056 62.882 63.200 -0.436 0.000 0.844 382 S HN 0.097 nan 8.310 nan 0.000 0.459 383 D N 1.423 121.867 120.400 0.073 0.000 2.123 383 D HA 0.026 4.750 4.640 0.140 0.000 0.200 383 D C 1.973 178.311 176.300 0.063 0.000 0.976 383 D CA 0.580 54.665 54.000 0.143 0.000 0.831 383 D CB -0.548 40.348 40.800 0.159 0.000 0.974 383 D HN 0.287 nan 8.370 nan 0.000 0.469 384 L N 1.536 122.748 121.223 -0.017 0.000 2.043 384 L HA -0.147 4.277 4.340 0.140 0.000 0.212 384 L C 2.365 179.156 176.870 -0.131 0.000 1.075 384 L CA 1.369 56.198 54.840 -0.018 0.000 0.752 384 L CB -0.941 41.074 42.059 -0.074 0.000 0.891 384 L HN -0.036 nan 8.230 nan 0.000 0.432 385 A N -1.098 121.444 122.820 -0.462 0.000 1.933 385 A HA -0.179 4.225 4.320 0.140 0.000 0.218 385 A C 2.262 179.925 177.584 0.131 0.000 1.175 385 A CA 1.854 53.702 52.037 -0.316 0.000 0.628 385 A CB -0.704 18.184 19.000 -0.186 0.000 0.814 385 A HN 0.457 nan 8.150 nan 0.000 0.444 386 L N -2.521 118.767 121.223 0.109 0.000 2.156 386 L HA -0.051 4.373 4.340 0.140 0.000 0.208 386 L C 2.427 179.449 176.870 0.253 0.000 1.095 386 L CA 1.074 56.028 54.840 0.190 0.000 0.770 386 L CB -0.436 41.711 42.059 0.145 0.000 0.914 386 L HN 0.506 nan 8.230 nan 0.000 0.439 387 F N 0.545 120.560 119.950 0.108 0.000 2.146 387 F HA -0.227 4.384 4.527 0.139 0.000 0.298 387 F C 2.361 178.246 175.800 0.142 0.000 1.096 387 F CA 1.222 59.295 58.000 0.123 0.000 1.275 387 F CB 0.190 39.275 39.000 0.141 0.000 1.008 387 F HN -0.114 nan 8.300 nan 0.000 0.480 388 I N 0.725 121.430 120.570 0.225 0.000 2.202 388 I HA -0.247 4.008 4.170 0.140 0.000 0.242 388 I C 2.818 179.076 176.117 0.235 0.000 1.091 388 I CA 1.465 62.873 61.300 0.181 0.000 1.368 388 I CB -2.101 36.034 38.000 0.225 0.000 1.058 388 I HN 0.199 nan 8.210 nan 0.000 0.410 389 A N 1.008 124.048 122.820 0.367 0.000 1.948 389 A HA -0.202 4.202 4.320 0.140 0.000 0.220 389 A C 2.555 180.207 177.584 0.114 0.000 1.177 389 A CA 2.306 54.483 52.037 0.233 0.000 0.636 389 A CB -0.794 18.328 19.000 0.202 0.000 0.815 389 A HN 0.449 nan 8.150 nan 0.000 0.449 390 A N 0.223 123.087 122.820 0.073 0.000 1.898 390 A HA -0.011 4.393 4.320 0.140 0.000 0.216 390 A C 2.126 179.674 177.584 -0.060 0.000 1.181 390 A CA 1.635 53.676 52.037 0.007 0.000 0.620 390 A CB -0.705 18.269 19.000 -0.043 0.000 0.819 390 A HN 1.127 nan 8.150 nan 0.000 0.442 391 I N -2.177 118.305 120.570 -0.146 0.000 2.286 391 I HA -0.112 4.143 4.170 0.140 0.000 0.245 391 I C 1.908 178.015 176.117 -0.017 0.000 1.104 391 I CA 1.435 62.657 61.300 -0.130 0.000 1.397 391 I CB -0.350 37.522 38.000 -0.213 0.000 1.072 391 I HN 0.118 nan 8.210 nan 0.000 0.417 392 I N 1.186 121.770 120.570 0.024 0.000 2.179 392 I HA -0.153 4.101 4.170 0.140 0.000 0.242 392 I C 1.429 177.611 176.117 0.109 0.000 1.088 392 I CA 1.390 62.726 61.300 0.059 0.000 1.357 392 I CB -0.636 37.375 38.000 0.018 0.000 1.051 392 I HN 0.181 nan 8.210 nan 0.000 0.409 393 L N 1.128 122.416 121.223 0.108 0.000 2.437 393 L HA 0.092 4.516 4.340 0.140 0.000 0.243 393 L C -0.209 176.716 176.870 0.092 0.000 1.346 393 L CA -0.388 54.538 54.840 0.144 0.000 1.233 393 L CB -0.152 42.002 42.059 0.159 0.000 1.436 393 L HN 0.275 nan 8.230 nan 0.000 0.416 394 C N 0.504 119.852 119.300 0.080 0.000 2.329 394 C HA 0.575 5.119 4.460 0.140 0.000 0.329 394 C C 1.746 176.761 174.990 0.042 0.000 1.275 394 C CA -0.530 58.517 59.018 0.049 0.000 1.726 394 C CB 0.794 28.555 27.740 0.035 0.000 2.291 394 C HN 0.834 nan 8.230 nan 0.000 0.514 395 G N 2.653 111.471 108.800 0.029 0.000 2.813 395 G HA2 -0.002 4.043 3.960 0.140 0.000 0.209 395 G HA3 -0.002 4.043 3.960 0.140 0.000 0.209 395 G C 0.750 175.649 174.900 -0.002 0.000 1.150 395 G CA 0.369 45.481 45.100 0.019 0.000 0.785 395 G HN 0.869 nan 8.290 nan 0.000 0.535 396 D N 0.511 120.904 120.400 -0.012 0.000 2.339 396 D HA 0.041 4.766 4.640 0.140 0.000 0.217 396 D C 0.663 176.905 176.300 -0.097 0.000 1.050 396 D CA -0.016 53.960 54.000 -0.040 0.000 0.856 396 D CB 0.374 41.157 40.800 -0.029 0.000 0.922 396 D HN 0.039 nan 8.370 nan 0.000 0.518 397 R N 1.848 122.286 120.500 -0.104 0.000 2.489 397 R HA 0.199 4.623 4.340 0.140 0.000 0.287 397 R C -2.324 173.805 176.300 -0.285 0.000 1.053 397 R CA -1.863 54.088 56.100 -0.249 0.000 1.036 397 R CB -0.905 29.346 30.300 -0.082 0.000 0.966 397 R HN -0.027 nan 8.270 nan 0.000 0.432 398 P HA 0.058 nan 4.420 nan 0.000 0.267 398 P C 0.569 177.809 177.300 -0.099 0.000 1.205 398 P CA 0.689 63.614 63.100 -0.291 0.000 0.765 398 P CB 0.580 32.062 31.700 -0.363 0.000 0.828 399 G N 1.844 110.626 108.800 -0.030 0.000 2.136 399 G HA2 -0.246 3.798 3.960 0.140 0.000 0.242 399 G HA3 -0.246 3.798 3.960 0.140 0.000 0.242 399 G C -0.113 174.804 174.900 0.028 0.000 0.989 399 G CA -0.513 44.600 45.100 0.022 0.000 0.682 399 G HN 0.534 nan 8.290 nan 0.000 0.522 400 L N 0.281 121.510 121.223 0.009 0.000 2.416 400 L HA 0.647 5.071 4.340 0.140 0.000 0.272 400 L C 1.720 178.601 176.870 0.017 0.000 1.161 400 L CA 0.812 55.664 54.840 0.021 0.000 0.845 400 L CB 0.970 43.034 42.059 0.009 0.000 1.119 400 L HN 0.300 nan 8.230 nan 0.000 0.464 401 M N 2.890 122.505 119.600 0.025 0.000 2.257 401 M HA 0.044 4.608 4.480 0.140 0.000 0.260 401 M C 0.496 176.813 176.300 0.028 0.000 1.102 401 M CA 0.828 56.142 55.300 0.023 0.000 1.169 401 M CB 0.147 32.763 32.600 0.027 0.000 1.323 401 M HN 0.688 nan 8.290 nan 0.000 0.447 402 N N 1.260 119.984 118.700 0.040 0.000 3.301 402 N HA 0.136 4.960 4.740 0.140 0.000 0.289 402 N C 0.519 176.041 175.510 0.019 0.000 1.343 402 N CA -0.043 53.028 53.050 0.035 0.000 1.136 402 N CB 0.450 38.966 38.487 0.048 0.000 1.402 402 N HN 0.122 nan 8.380 nan 0.000 0.516 403 V N 2.829 122.752 119.914 0.015 0.000 2.287 403 V HA -0.165 4.040 4.120 0.140 0.000 0.248 403 V C -0.641 175.461 176.094 0.013 0.000 1.053 403 V CA 1.763 64.070 62.300 0.012 0.000 1.027 403 V CB -1.068 30.759 31.823 0.007 0.000 0.646 403 V HN 0.433 nan 8.190 nan 0.000 0.447 404 P HA -0.189 nan 4.420 nan 0.000 0.216 404 P C 1.722 179.028 177.300 0.010 0.000 1.150 404 P CA 1.450 64.557 63.100 0.011 0.000 0.843 404 P CB -0.046 31.659 31.700 0.010 0.000 0.787 405 R N -0.030 120.475 120.500 0.008 0.000 2.070 405 R HA -0.100 4.324 4.340 0.140 0.000 0.233 405 R C 1.936 178.241 176.300 0.008 0.000 1.137 405 R CA 1.760 57.861 56.100 0.002 0.000 0.945 405 R CB -1.499 28.796 30.300 -0.009 0.000 0.845 405 R HN -0.033 nan 8.270 nan 0.000 0.430 406 V N 1.346 121.267 119.914 0.012 0.000 2.255 406 V HA -0.253 3.951 4.120 0.140 0.000 0.247 406 V C 2.142 178.258 176.094 0.037 0.000 1.051 406 V CA 2.346 64.662 62.300 0.027 0.000 1.018 406 V CB -0.641 31.200 31.823 0.030 0.000 0.641 406 V HN 0.441 nan 8.190 nan 0.000 0.445 407 E N 0.301 120.518 120.200 0.029 0.000 2.130 407 E HA -0.276 4.159 4.350 0.140 0.000 0.196 407 E C 2.283 178.902 176.600 0.032 0.000 0.998 407 E CA 1.471 57.889 56.400 0.031 0.000 0.806 407 E CB -0.336 29.378 29.700 0.024 0.000 0.738 407 E HN 0.637 nan 8.360 nan 0.000 0.459 408 A N 1.135 123.969 122.820 0.023 0.000 1.873 408 A HA -0.135 4.270 4.320 0.140 0.000 0.215 408 A C 2.168 179.764 177.584 0.019 0.000 1.186 408 A CA 0.978 53.024 52.037 0.015 0.000 0.616 408 A CB -0.495 18.508 19.000 0.005 0.000 0.823 408 A HN 0.134 nan 8.150 nan 0.000 0.442 409 I N -0.399 120.192 120.570 0.035 0.000 2.394 409 I HA -0.277 3.977 4.170 0.140 0.000 0.251 409 I C 2.729 178.899 176.117 0.087 0.000 1.136 409 I CA 1.654 62.992 61.300 0.064 0.000 1.425 409 I CB -0.386 37.671 38.000 0.094 0.000 1.079 409 I HN 0.549 nan 8.210 nan 0.000 0.425 410 Q N 1.322 121.170 119.800 0.080 0.000 2.079 410 Q HA -0.284 4.140 4.340 0.140 0.000 0.200 410 Q C 1.817 177.869 176.000 0.086 0.000 0.974 410 Q CA 2.217 58.073 55.803 0.090 0.000 0.840 410 Q CB -0.055 28.725 28.738 0.071 0.000 0.898 410 Q HN 0.430 nan 8.270 nan 0.000 0.430 411 D N -0.499 119.939 120.400 0.063 0.000 2.116 411 D HA -0.203 4.521 4.640 0.140 0.000 0.193 411 D C 1.944 178.273 176.300 0.049 0.000 0.998 411 D CA 2.441 56.480 54.000 0.065 0.000 0.836 411 D CB -0.248 40.576 40.800 0.040 0.000 0.951 411 D HN 0.478 nan 8.370 nan 0.000 0.449 412 T N -1.300 113.238 114.554 -0.027 0.000 2.867 412 T HA -0.117 4.318 4.350 0.140 0.000 0.268 412 T C 2.093 176.732 174.700 -0.102 0.000 1.057 412 T CA 0.850 62.859 62.100 -0.150 0.000 1.136 412 T CB -0.359 68.289 68.868 -0.366 0.000 0.874 412 T HN 0.082 nan 8.240 nan 0.000 0.466 413 I N 1.474 122.083 120.570 0.065 0.000 2.127 413 I HA -0.086 4.168 4.170 0.140 0.000 0.241 413 I C 2.642 178.911 176.117 0.253 0.000 1.075 413 I CA 1.286 62.744 61.300 0.263 0.000 1.334 413 I CB -1.268 36.888 38.000 0.260 0.000 1.040 413 I HN 0.355 nan 8.210 nan 0.000 0.405 414 L N -0.093 121.269 121.223 0.232 0.000 2.083 414 L HA -0.203 4.221 4.340 0.140 0.000 0.209 414 L C 2.761 179.920 176.870 0.482 0.000 1.083 414 L CA 1.258 56.316 54.840 0.363 0.000 0.752 414 L CB -0.497 41.769 42.059 0.344 0.000 0.899 414 L HN 0.217 nan 8.230 nan 0.000 0.433 415 R N -0.421 120.250 120.500 0.286 0.000 2.115 415 R HA -0.069 4.356 4.340 0.140 0.000 0.226 415 R C 2.433 178.938 176.300 0.342 0.000 1.100 415 R CA 1.102 57.359 56.100 0.262 0.000 0.980 415 R CB -0.341 30.050 30.300 0.152 0.000 0.875 415 R HN 0.331 nan 8.270 nan 0.000 0.445 416 A N 1.279 124.243 122.820 0.240 0.000 1.898 416 A HA -0.143 4.261 4.320 0.140 0.000 0.216 416 A C 2.040 179.853 177.584 0.382 0.000 1.181 416 A CA 0.968 53.164 52.037 0.264 0.000 0.620 416 A CB -0.465 18.708 19.000 0.288 0.000 0.819 416 A HN 0.238 nan 8.150 nan 0.000 0.442 417 L N 0.321 121.789 121.223 0.409 0.000 1.989 417 L HA -0.190 4.235 4.340 0.140 0.000 0.211 417 L C 2.259 179.440 176.870 0.517 0.000 1.071 417 L CA 3.021 58.136 54.840 0.458 0.000 0.749 417 L CB -0.975 41.360 42.059 0.460 0.000 0.890 417 L HN 0.514 nan 8.230 nan 0.000 0.431 418 E N -0.245 120.285 120.200 0.550 0.000 2.055 418 E HA -0.324 4.110 4.350 0.140 0.000 0.209 418 E C 1.939 178.554 176.600 0.025 0.000 1.036 418 E CA 2.584 59.015 56.400 0.052 0.000 0.849 418 E CB -0.808 28.672 29.700 -0.368 0.000 0.767 418 E HN 0.520 nan 8.360 nan 0.000 0.461 419 F N -0.579 119.398 119.950 0.046 0.000 2.146 419 F HA -0.041 4.570 4.527 0.140 0.000 0.298 419 F C 2.563 178.421 175.800 0.097 0.000 1.096 419 F CA 1.583 59.609 58.000 0.044 0.000 1.275 419 F CB -0.928 38.101 39.000 0.049 0.000 1.008 419 F HN 0.265 nan 8.300 nan 0.000 0.480 420 H N 0.323 119.557 119.070 0.274 0.000 2.387 420 H HA -0.135 4.505 4.556 0.140 0.000 0.299 420 H C 1.949 177.374 175.328 0.162 0.000 1.099 420 H CA 1.749 57.912 56.048 0.192 0.000 1.315 420 H CB -0.279 29.594 29.762 0.186 0.000 1.380 420 H HN 0.203 nan 8.280 nan 0.000 0.513 421 L N -0.305 121.013 121.223 0.158 0.000 2.291 421 L HA -0.116 4.308 4.340 0.140 0.000 0.214 421 L C 2.342 179.224 176.870 0.021 0.000 1.120 421 L CA 0.894 55.785 54.840 0.086 0.000 0.799 421 L CB -0.380 41.734 42.059 0.091 0.000 0.925 421 L HN 0.414 nan 8.230 nan 0.000 0.446 422 Q N 0.227 120.020 119.800 -0.011 0.000 2.123 422 Q HA -0.062 4.362 4.340 0.140 0.000 0.199 422 Q C 1.819 177.801 176.000 -0.030 0.000 0.966 422 Q CA 1.409 57.184 55.803 -0.047 0.000 0.845 422 Q CB -0.021 28.664 28.738 -0.088 0.000 0.907 422 Q HN 0.502 nan 8.270 nan 0.000 0.439 423 A N 0.176 122.977 122.820 -0.031 0.000 2.462 423 A HA 0.085 4.490 4.320 0.140 0.000 0.261 423 A C 0.900 178.410 177.584 -0.123 0.000 1.323 423 A CA 0.015 52.019 52.037 -0.054 0.000 0.913 423 A CB 0.065 19.053 19.000 -0.019 0.000 1.028 423 A HN 0.196 nan 8.150 nan 0.000 0.511 424 N N -1.052 117.585 118.700 -0.105 0.000 2.209 424 N HA 0.027 4.851 4.740 0.140 0.000 0.249 424 N C -0.776 174.625 175.510 -0.181 0.000 1.146 424 N CA 0.563 53.533 53.050 -0.133 0.000 0.800 424 N CB 0.581 38.996 38.487 -0.121 0.000 1.521 424 N HN 0.460 nan 8.380 nan 0.000 0.498 425 H N 0.945 119.982 119.070 -0.053 0.000 2.379 425 H HA 0.359 4.999 4.556 0.140 0.000 0.229 425 H C -2.363 172.943 175.328 -0.036 0.000 1.423 425 H CA -1.184 54.865 56.048 0.001 0.000 1.375 425 H CB 1.166 30.998 29.762 0.116 0.000 1.592 425 H HN 0.124 nan 8.280 nan 0.000 0.507 426 P HA 0.158 nan 4.420 nan 0.000 0.231 426 P C -0.842 176.454 177.300 -0.005 0.000 1.811 426 P CA -0.179 62.913 63.100 -0.013 0.000 1.051 426 P CB -0.207 31.475 31.700 -0.030 0.000 1.951 427 D N 1.151 121.557 120.400 0.011 0.000 4.301 427 D HA 0.441 5.166 4.640 0.140 0.000 0.244 427 D C -0.379 175.949 176.300 0.045 0.000 1.450 427 D CA -0.521 53.492 54.000 0.021 0.000 0.805 427 D CB -0.453 40.365 40.800 0.029 0.000 1.354 427 D HN 0.263 nan 8.370 nan 0.000 0.861 428 A N 0.126 122.945 122.820 -0.003 0.000 3.287 428 A HA 0.721 5.125 4.320 0.140 0.000 0.299 428 A C -0.745 176.786 177.584 -0.088 0.000 1.086 428 A CA -0.112 51.931 52.037 0.011 0.000 0.586 428 A CB 0.658 19.767 19.000 0.181 0.000 1.539 428 A HN 0.108 nan 8.150 nan 0.000 0.694 429 Q N -2.040 117.707 119.800 -0.089 0.000 2.046 429 Q HA 0.101 4.525 4.340 0.140 0.000 0.226 429 Q C 1.063 176.990 176.000 -0.121 0.000 0.755 429 Q CA 0.952 56.692 55.803 -0.105 0.000 0.924 429 Q CB 0.172 28.895 28.738 -0.026 0.000 1.188 429 Q HN 0.939 nan 8.270 nan 0.000 0.450 430 Y N 0.545 120.838 120.300 -0.012 0.000 2.256 430 Y HA 0.010 4.644 4.550 0.142 0.000 0.288 430 Y C 0.567 176.466 175.900 -0.000 0.000 1.155 430 Y CA 0.410 58.494 58.100 -0.027 0.000 1.203 430 Y CB -0.780 37.632 38.460 -0.080 0.000 0.980 430 Y HN -0.020 nan 8.280 nan 0.000 0.530 431 L N 2.161 122.721 121.223 -1.105 0.000 3.027 431 L HA -0.238 4.186 4.340 0.140 0.000 0.300 431 L C 0.444 177.304 176.870 -0.017 0.000 0.991 431 L CA 1.012 55.432 54.840 -0.701 0.000 1.110 431 L CB -1.147 40.564 42.059 -0.581 0.000 1.587 431 L HN 0.619 nan 8.230 nan 0.000 0.419 432 F N 0.119 120.022 119.950 -0.079 0.000 2.509 432 F HA -0.319 4.293 4.527 0.142 0.000 0.731 432 F C -1.330 174.508 175.800 0.064 0.000 0.486 432 F CA 1.552 59.567 58.000 0.025 0.000 0.852 432 F CB -1.780 37.211 39.000 -0.014 0.000 1.685 432 F HN 0.383 nan 8.300 nan 0.000 0.274 433 P HA -0.127 nan 4.420 nan 0.000 0.215 433 P C 1.198 178.561 177.300 0.105 0.000 1.157 433 P CA 2.694 65.880 63.100 0.143 0.000 0.868 433 P CB -0.053 31.717 31.700 0.117 0.000 0.788 434 K N -1.159 119.311 120.400 0.116 0.000 2.148 434 K HA -0.088 4.317 4.320 0.140 0.000 0.204 434 K C 1.860 178.528 176.600 0.112 0.000 1.050 434 K CA 0.874 57.231 56.287 0.115 0.000 0.942 434 K CB -0.678 31.909 32.500 0.146 0.000 0.724 434 K HN 0.054 nan 8.250 nan 0.000 0.446 435 L N 0.970 122.263 121.223 0.116 0.000 2.240 435 L HA -0.059 4.365 4.340 0.140 0.000 0.211 435 L C 1.798 178.804 176.870 0.227 0.000 1.106 435 L CA 1.168 56.081 54.840 0.122 0.000 0.793 435 L CB -0.232 41.868 42.059 0.069 0.000 0.927 435 L HN 0.137 nan 8.230 nan 0.000 0.446 436 L N -0.899 120.366 121.223 0.071 0.000 2.240 436 L HA -0.115 4.310 4.340 0.140 0.000 0.211 436 L C 2.344 179.285 176.870 0.118 0.000 1.106 436 L CA 1.247 56.111 54.840 0.040 0.000 0.793 436 L CB -0.830 41.206 42.059 -0.039 0.000 0.927 436 L HN 0.411 nan 8.230 nan 0.000 0.446 437 Q N -0.164 119.716 119.800 0.133 0.000 2.172 437 Q HA -0.135 4.290 4.340 0.140 0.000 0.200 437 Q C 2.049 178.173 176.000 0.207 0.000 0.964 437 Q CA 1.324 57.212 55.803 0.141 0.000 0.855 437 Q CB 0.145 28.952 28.738 0.115 0.000 0.918 437 Q HN 0.131 nan 8.270 nan 0.000 0.444 438 K N -0.047 120.522 120.400 0.281 0.000 2.057 438 K HA -0.080 4.324 4.320 0.140 0.000 0.207 438 K C 2.053 178.932 176.600 0.466 0.000 1.049 438 K CA 1.533 58.087 56.287 0.445 0.000 0.931 438 K CB -0.346 32.490 32.500 0.560 0.000 0.714 438 K HN 0.389 nan 8.250 nan 0.000 0.440 439 M N 0.331 120.171 119.600 0.400 0.000 2.144 439 M HA -0.194 4.371 4.480 0.140 0.000 0.260 439 M C 2.328 178.715 176.300 0.146 0.000 1.067 439 M CA 1.867 57.293 55.300 0.210 0.000 1.095 439 M CB -0.426 32.210 32.600 0.061 0.000 1.365 439 M HN 0.141 nan 8.290 nan 0.000 0.406 440 A N 0.197 123.108 122.820 0.151 0.000 1.929 440 A HA -0.149 4.255 4.320 0.140 0.000 0.216 440 A C 1.708 179.374 177.584 0.137 0.000 1.176 440 A CA 1.660 53.768 52.037 0.117 0.000 0.628 440 A CB -0.576 18.487 19.000 0.105 0.000 0.816 440 A HN 0.395 nan 8.150 nan 0.000 0.444 441 D N 0.323 120.844 120.400 0.203 0.000 2.117 441 D HA -0.140 4.584 4.640 0.140 0.000 0.197 441 D C 1.927 178.324 176.300 0.162 0.000 0.987 441 D CA 1.032 55.175 54.000 0.237 0.000 0.829 441 D CB -0.417 40.625 40.800 0.404 0.000 0.961 441 D HN 0.428 nan 8.370 nan 0.000 0.460 442 L N 0.341 121.635 121.223 0.120 0.000 2.083 442 L HA -0.180 4.244 4.340 0.140 0.000 0.209 442 L C 2.573 179.448 176.870 0.008 0.000 1.083 442 L CA 0.794 55.584 54.840 -0.083 0.000 0.752 442 L CB -0.161 41.859 42.059 -0.065 0.000 0.899 442 L HN -0.044 nan 8.230 nan 0.000 0.433 443 R N 0.125 120.658 120.500 0.056 0.000 2.091 443 R HA -0.228 4.196 4.340 0.140 0.000 0.238 443 R C 2.268 178.615 176.300 0.078 0.000 1.136 443 R CA 1.756 57.897 56.100 0.068 0.000 0.959 443 R CB -0.374 29.964 30.300 0.065 0.000 0.856 443 R HN 0.388 nan 8.270 nan 0.000 0.437 444 Q N -0.264 119.580 119.800 0.073 0.000 2.083 444 Q HA -0.108 4.316 4.340 0.140 0.000 0.198 444 Q C 2.068 178.108 176.000 0.067 0.000 0.969 444 Q CA 1.280 57.125 55.803 0.071 0.000 0.838 444 Q CB -0.115 28.667 28.738 0.073 0.000 0.900 444 Q HN 0.488 nan 8.270 nan 0.000 0.436 445 L N 0.415 121.664 121.223 0.044 0.000 2.042 445 L HA -0.193 4.232 4.340 0.140 0.000 0.210 445 L C 2.261 179.196 176.870 0.108 0.000 1.076 445 L CA 1.173 56.017 54.840 0.008 0.000 0.749 445 L CB -0.256 41.723 42.059 -0.135 0.000 0.893 445 L HN 0.188 nan 8.230 nan 0.000 0.432 446 V N -0.722 119.300 119.914 0.180 0.000 2.307 446 V HA -0.277 3.927 4.120 0.140 0.000 0.245 446 V C 2.547 178.771 176.094 0.216 0.000 1.045 446 V CA 2.208 64.679 62.300 0.285 0.000 1.024 446 V CB -0.548 31.416 31.823 0.234 0.000 0.651 446 V HN 0.480 nan 8.190 nan 0.000 0.449 447 T N -0.374 114.265 114.554 0.142 0.000 2.665 447 T HA -0.290 4.145 4.350 0.140 0.000 0.268 447 T C 1.898 176.634 174.700 0.059 0.000 1.035 447 T CA 2.130 64.290 62.100 0.099 0.000 1.151 447 T CB -0.252 68.662 68.868 0.077 0.000 0.862 447 T HN 0.699 nan 8.240 nan 0.000 0.438 448 E N -0.269 119.967 120.200 0.060 0.000 2.077 448 E HA -0.253 4.182 4.350 0.140 0.000 0.193 448 E C 2.105 178.715 176.600 0.017 0.000 0.989 448 E CA 1.403 57.819 56.400 0.027 0.000 0.800 448 E CB -0.194 29.524 29.700 0.029 0.000 0.746 448 E HN 0.622 nan 8.360 nan 0.000 0.452 449 H N 0.249 119.303 119.070 -0.026 0.000 2.321 449 H HA -0.028 4.610 4.556 0.136 0.000 0.300 449 H C 1.823 177.070 175.328 -0.135 0.000 1.087 449 H CA 2.293 58.317 56.048 -0.039 0.000 1.319 449 H CB -0.362 29.457 29.762 0.096 0.000 1.379 449 H HN 0.261 nan 8.280 nan 0.000 0.501 450 A N 0.351 123.054 122.820 -0.195 0.000 1.933 450 A HA -0.215 4.190 4.320 0.140 0.000 0.218 450 A C 2.300 179.658 177.584 -0.375 0.000 1.175 450 A CA 1.704 53.484 52.037 -0.428 0.000 0.628 450 A CB -0.523 18.431 19.000 -0.076 0.000 0.814 450 A HN 0.661 nan 8.150 nan 0.000 0.444 451 Q N -0.962 118.717 119.800 -0.201 0.000 2.050 451 Q HA -0.144 4.281 4.340 0.140 0.000 0.202 451 Q C 2.209 178.086 176.000 -0.205 0.000 0.980 451 Q CA 1.776 57.484 55.803 -0.158 0.000 0.840 451 Q CB -0.289 28.396 28.738 -0.088 0.000 0.898 451 Q HN 0.706 nan 8.270 nan 0.000 0.424 452 M N -0.442 119.021 119.600 -0.228 0.000 2.159 452 M HA -0.170 4.394 4.480 0.140 0.000 0.263 452 M C 2.127 178.244 176.300 -0.304 0.000 1.063 452 M CA 1.002 56.160 55.300 -0.236 0.000 1.110 452 M CB -0.116 32.367 32.600 -0.195 0.000 1.374 452 M HN 0.283 nan 8.290 nan 0.000 0.411 453 M N 0.458 119.797 119.600 -0.436 0.000 2.086 453 M HA -0.219 4.345 4.480 0.140 0.000 0.261 453 M C 2.316 178.440 176.300 -0.293 0.000 1.067 453 M CA 1.968 57.008 55.300 -0.433 0.000 1.116 453 M CB -1.326 30.757 32.600 -0.862 0.000 1.348 453 M HN 0.424 nan 8.290 nan 0.000 0.407 454 Q N -0.059 119.570 119.800 -0.285 0.000 2.050 454 Q HA -0.184 4.240 4.340 0.140 0.000 0.202 454 Q C 2.168 178.085 176.000 -0.137 0.000 0.980 454 Q CA 2.305 58.010 55.803 -0.164 0.000 0.840 454 Q CB -0.943 27.718 28.738 -0.128 0.000 0.898 454 Q HN 0.480 nan 8.270 nan 0.000 0.424 455 R N 1.531 121.936 120.500 -0.158 0.000 2.083 455 R HA -0.079 4.346 4.340 0.140 0.000 0.237 455 R C 2.179 178.370 176.300 -0.181 0.000 1.137 455 R CA 1.861 57.871 56.100 -0.150 0.000 0.951 455 R CB -1.667 28.541 30.300 -0.155 0.000 0.851 455 R HN 0.496 nan 8.270 nan 0.000 0.434 456 I N 0.586 121.010 120.570 -0.242 0.000 2.163 456 I HA -0.302 3.952 4.170 0.140 0.000 0.243 456 I C 2.832 178.831 176.117 -0.198 0.000 1.085 456 I CA 1.776 62.883 61.300 -0.321 0.000 1.347 456 I CB -0.209 37.524 38.000 -0.444 0.000 1.044 456 I HN 0.333 nan 8.210 nan 0.000 0.408 457 K N 1.869 122.199 120.400 -0.117 0.000 2.209 457 K HA -0.216 4.188 4.320 0.140 0.000 0.204 457 K C 2.065 178.641 176.600 -0.040 0.000 1.048 457 K CA 1.948 58.213 56.287 -0.037 0.000 0.940 457 K CB -0.056 32.442 32.500 -0.002 0.000 0.729 457 K HN 0.335 nan 8.250 nan 0.000 0.451 458 K N 0.238 120.597 120.400 -0.069 0.000 2.262 458 K HA -0.012 4.393 4.320 0.140 0.000 0.200 458 K C 1.800 178.364 176.600 -0.061 0.000 1.049 458 K CA 1.375 57.629 56.287 -0.055 0.000 0.979 458 K CB -0.538 31.927 32.500 -0.060 0.000 0.773 458 K HN 0.570 nan 8.250 nan 0.000 0.474 459 T N -3.108 111.392 114.554 -0.091 0.000 2.959 459 T HA 0.132 4.566 4.350 0.140 0.000 0.254 459 T C 0.658 175.303 174.700 -0.091 0.000 1.003 459 T CA 0.006 62.052 62.100 -0.090 0.000 0.950 459 T CB 0.400 69.200 68.868 -0.114 0.000 1.090 459 T HN 0.209 nan 8.240 nan 0.000 0.503 460 E N 2.802 122.934 120.200 -0.114 0.000 2.405 460 E HA 0.139 4.573 4.350 0.140 0.000 0.214 460 E C 1.639 178.237 176.600 -0.004 0.000 1.101 460 E CA 0.275 56.622 56.400 -0.089 0.000 1.254 460 E CB 0.031 29.611 29.700 -0.200 0.000 1.240 460 E HN 0.787 nan 8.360 nan 0.000 0.439 461 T N -0.863 113.695 114.554 0.007 0.000 2.774 461 T HA -0.303 4.131 4.350 0.140 0.000 0.264 461 T C 1.446 176.193 174.700 0.078 0.000 1.037 461 T CA 1.411 63.535 62.100 0.040 0.000 1.152 461 T CB -0.022 68.866 68.868 0.032 0.000 0.842 461 T HN 0.125 nan 8.240 nan 0.000 0.483 462 E N 1.293 121.545 120.200 0.087 0.000 2.049 462 E HA -0.081 4.353 4.350 0.140 0.000 0.198 462 E C 1.614 178.320 176.600 0.175 0.000 1.007 462 E CA 1.531 58.009 56.400 0.131 0.000 0.809 462 E CB -0.904 28.870 29.700 0.125 0.000 0.749 462 E HN 0.719 nan 8.360 nan 0.000 0.450 463 T N 0.997 115.660 114.554 0.181 0.000 2.907 463 T HA 0.185 4.620 4.350 0.140 0.000 0.298 463 T C 0.160 175.071 174.700 0.351 0.000 1.017 463 T CA -0.343 61.924 62.100 0.278 0.000 1.118 463 T CB 0.858 69.863 68.868 0.228 0.000 0.948 463 T HN 0.101 nan 8.240 nan 0.000 0.531 464 S N 4.576 120.589 115.700 0.522 0.000 2.578 464 S HA 0.638 5.192 4.470 0.140 0.000 0.283 464 S C -0.596 174.243 174.600 0.399 0.000 1.195 464 S CA -1.026 57.380 58.200 0.343 0.000 1.050 464 S CB 1.195 64.498 63.200 0.172 0.000 1.012 464 S HN 0.752 nan 8.310 nan 0.000 0.511 465 L N 3.104 124.486 121.223 0.266 0.000 2.322 465 L HA 0.420 4.844 4.340 0.140 0.000 0.281 465 L C -0.077 176.905 176.870 0.187 0.000 1.014 465 L CA -0.467 54.536 54.840 0.273 0.000 0.815 465 L CB 1.317 43.534 42.059 0.263 0.000 1.247 465 L HN 0.967 nan 8.230 nan 0.000 0.421 466 H N 6.267 125.383 119.070 0.076 0.000 2.964 466 H HA 0.092 4.730 4.556 0.137 0.000 0.328 466 H C -1.884 173.463 175.328 0.031 0.000 1.030 466 H CA -0.897 55.163 56.048 0.021 0.000 1.445 466 H CB 1.325 31.080 29.762 -0.011 0.000 1.449 466 H HN 0.526 nan 8.280 nan 0.000 0.581 467 P HA -0.214 nan 4.420 nan 0.000 0.217 467 P C 1.710 179.089 177.300 0.132 0.000 1.148 467 P CA 0.819 63.926 63.100 0.011 0.000 0.834 467 P CB 0.213 31.848 31.700 -0.108 0.000 0.783 468 L N -1.508 119.924 121.223 0.348 0.000 2.056 468 L HA -0.103 4.321 4.340 0.140 0.000 0.207 468 L C 1.922 178.817 176.870 0.041 0.000 1.078 468 L CA 1.843 56.786 54.840 0.172 0.000 0.749 468 L CB -1.305 40.833 42.059 0.131 0.000 0.901 468 L HN -0.137 nan 8.230 nan 0.000 0.433 469 L N -0.683 120.589 121.223 0.082 0.000 2.217 469 L HA -0.088 4.336 4.340 0.140 0.000 0.211 469 L C 2.492 179.382 176.870 0.033 0.000 1.107 469 L CA 1.258 56.092 54.840 -0.011 0.000 0.783 469 L CB -1.113 41.035 42.059 0.148 0.000 0.919 469 L HN 0.368 nan 8.230 nan 0.000 0.442 470 Q N -0.425 119.451 119.800 0.126 0.000 2.172 470 Q HA -0.124 4.300 4.340 0.140 0.000 0.200 470 Q C 1.989 178.029 176.000 0.066 0.000 0.964 470 Q CA 0.878 56.766 55.803 0.142 0.000 0.855 470 Q CB 0.164 28.971 28.738 0.115 0.000 0.918 470 Q HN 0.499 nan 8.270 nan 0.000 0.444 471 E N 0.342 120.550 120.200 0.013 0.000 2.106 471 E HA -0.086 4.348 4.350 0.140 0.000 0.192 471 E C 2.124 178.672 176.600 -0.086 0.000 0.984 471 E CA 0.598 56.984 56.400 -0.023 0.000 0.806 471 E CB -0.083 29.601 29.700 -0.027 0.000 0.750 471 E HN 0.410 nan 8.360 nan 0.000 0.458 472 I N 0.027 120.491 120.570 -0.178 0.000 2.315 472 I HA -0.203 4.051 4.170 0.140 0.000 0.248 472 I C 0.317 176.275 176.117 -0.264 0.000 1.117 472 I CA 0.732 61.840 61.300 -0.320 0.000 1.404 472 I CB -0.069 37.644 38.000 -0.478 0.000 1.071 472 I HN -0.046 nan 8.210 nan 0.000 0.419 473 Y N 2.144 122.439 120.300 -0.009 0.000 2.385 473 Y HA 0.299 4.931 4.550 0.136 0.000 0.341 473 Y C 0.752 176.652 175.900 -0.000 0.000 0.965 473 Y CA -1.221 56.874 58.100 -0.009 0.000 1.180 473 Y CB 0.410 38.867 38.460 -0.005 0.000 1.139 473 Y HN 0.119 nan 8.280 nan 0.000 0.502 474 K N -0.236 120.257 120.400 0.156 0.000 2.099 474 K HA 0.045 4.449 4.320 0.140 0.000 0.111 474 K C -1.127 175.526 176.600 0.089 0.000 1.899 474 K CA 0.043 56.389 56.287 0.099 0.000 0.965 474 K CB -0.453 32.091 32.500 0.073 0.000 2.025 474 K HN 0.460 nan 8.250 nan 0.000 0.342 475 D N 0.992 121.462 120.400 0.116 0.000 2.530 475 D HA 0.182 4.907 4.640 0.140 0.000 0.290 475 D C -0.372 176.045 176.300 0.196 0.000 1.398 475 D CA -0.092 53.995 54.000 0.145 0.000 0.848 475 D CB 0.573 41.478 40.800 0.175 0.000 1.279 475 D HN 0.213 nan 8.370 nan 0.000 0.483 476 M N 1.500 121.213 119.600 0.188 0.000 2.063 476 M HA 0.430 4.994 4.480 0.140 0.000 0.348 476 M C -0.191 176.178 176.300 0.116 0.000 1.180 476 M CA -0.288 55.131 55.300 0.199 0.000 1.059 476 M CB 0.583 33.325 32.600 0.237 0.000 1.544 476 M HN 0.089 nan 8.290 nan 0.000 0.447 477 Y N 0.000 120.356 120.300 0.093 0.000 2.660 477 Y HA 0.000 4.634 4.550 0.140 0.000 0.201 477 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 477 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758