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 1r1k_1_A DATA FIRST_RESID 205 DATA SEQUENCE VQELSIERLL EMESLVADPS EEFQFLRVGP DSNVPPKFRA PVSSLCQIGN DATA SEQUENCE KQIAALVVWA RDIPHFSQLE MEDQILLIKG SWNELLLFAI AWRSMEFLTE DATA SEQUENCE XXXXXXXXXX RTTSPPQLMC LMPGMTLHRN SALQAGVGQI FDRVLSELSL DATA SEQUENCE KMRTLRVDQA EYVALKAIIL LNPDVKGLKN RQEVEVLREK MFLCLDEYCR DATA SEQUENCE RSRSSEEGRF AALLLRLPAL RSISLKSFEH LFFFHLVADT SIAGYIRDAL DATA SEQUENCE R 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 205 V HA 0.000 nan 4.120 nan 0.000 0.244 205 V C 0.000 176.058 176.094 -0.061 0.000 1.182 205 V CA 0.000 62.270 62.300 -0.049 0.000 1.235 205 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 206 Q N 1.612 121.345 119.800 -0.112 0.000 2.378 206 Q HA 0.673 5.013 4.340 -0.000 0.000 0.276 206 Q C -1.010 174.914 176.000 -0.127 0.000 1.083 206 Q CA -0.685 55.063 55.803 -0.090 0.000 0.856 206 Q CB 2.063 30.756 28.738 -0.076 0.000 1.383 206 Q HN 0.822 nan 8.270 nan 0.000 0.458 207 E N 1.431 121.597 120.200 -0.057 0.000 2.229 207 E HA 0.160 4.510 4.350 -0.000 0.000 0.283 207 E C -1.078 175.500 176.600 -0.036 0.000 1.030 207 E CA -0.230 56.158 56.400 -0.021 0.000 0.836 207 E CB 0.742 30.455 29.700 0.022 0.000 1.068 207 E HN 0.605 nan 8.360 nan 0.000 0.401 208 L N 4.841 126.051 121.223 -0.022 0.000 2.638 208 L HA 0.131 4.471 4.340 -0.000 0.000 0.273 208 L C -0.710 176.163 176.870 0.005 0.000 1.147 208 L CA 0.447 55.275 54.840 -0.019 0.000 0.941 208 L CB -0.556 41.529 42.059 0.042 0.000 1.251 208 L HN 0.699 nan 8.230 nan 0.000 0.479 209 S N 3.500 119.196 115.700 -0.007 0.000 2.618 209 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 209 S C 0.935 175.541 174.600 0.010 0.000 1.138 209 S CA -0.990 57.219 58.200 0.015 0.000 0.844 209 S CB 1.360 64.576 63.200 0.026 0.000 1.127 209 S HN 0.534 nan 8.310 nan 0.000 0.474 210 I N 0.987 121.574 120.570 0.028 0.000 2.264 210 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 210 I C 2.764 178.901 176.117 0.033 0.000 1.111 210 I CA 2.054 63.365 61.300 0.019 0.000 1.382 210 I CB -0.396 37.620 38.000 0.026 0.000 1.060 210 I HN 0.957 nan 8.210 nan 0.000 0.418 211 E N 1.343 121.571 120.200 0.047 0.000 2.033 211 E HA -0.334 4.016 4.350 -0.000 0.000 0.199 211 E C 2.287 178.904 176.600 0.029 0.000 1.011 211 E CA 1.837 58.264 56.400 0.046 0.000 0.815 211 E CB -0.075 29.653 29.700 0.045 0.000 0.755 211 E HN 0.186 nan 8.360 nan 0.000 0.451 212 R N 0.565 121.071 120.500 0.010 0.000 2.073 212 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 212 R C 2.371 178.671 176.300 -0.001 0.000 1.134 212 R CA 1.628 57.725 56.100 -0.006 0.000 0.952 212 R CB -0.782 29.496 30.300 -0.037 0.000 0.850 212 R HN 0.318 nan 8.270 nan 0.000 0.433 213 L N 0.004 121.225 121.223 -0.003 0.000 1.963 213 L HA -0.250 4.090 4.340 -0.000 0.000 0.220 213 L C 2.221 179.142 176.870 0.086 0.000 1.076 213 L CA 1.477 56.334 54.840 0.028 0.000 0.772 213 L CB -0.724 41.354 42.059 0.032 0.000 0.892 213 L HN 0.204 nan 8.230 nan 0.000 0.435 214 L N -0.259 121.009 121.223 0.073 0.000 2.270 214 L HA -0.242 4.098 4.340 -0.000 0.000 0.217 214 L C 2.158 179.077 176.870 0.081 0.000 1.107 214 L CA 1.635 56.525 54.840 0.084 0.000 0.772 214 L CB -0.717 41.383 42.059 0.069 0.000 0.902 214 L HN 0.300 nan 8.230 nan 0.000 0.439 215 E N -1.713 118.527 120.200 0.066 0.000 2.465 215 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 215 E C 1.684 178.326 176.600 0.069 0.000 1.053 215 E CA 0.171 56.604 56.400 0.056 0.000 0.869 215 E CB 0.084 29.805 29.700 0.036 0.000 0.977 215 E HN 0.553 nan 8.360 nan 0.000 0.483 216 M N -0.872 118.791 119.600 0.105 0.000 2.470 216 M HA 0.073 4.553 4.480 -0.000 0.000 0.262 216 M C 1.823 178.266 176.300 0.239 0.000 1.211 216 M CA 0.216 55.608 55.300 0.154 0.000 1.125 216 M CB 0.534 33.208 32.600 0.123 0.000 1.480 216 M HN -0.122 nan 8.290 nan 0.000 0.541 217 E N 1.229 121.557 120.200 0.213 0.000 2.051 217 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 217 E C 1.815 178.477 176.600 0.104 0.000 0.991 217 E CA 1.939 58.436 56.400 0.162 0.000 0.799 217 E CB -0.080 29.703 29.700 0.139 0.000 0.748 217 E HN 0.267 nan 8.360 nan 0.000 0.449 218 S N -0.056 115.698 115.700 0.090 0.000 2.419 218 S HA -0.032 4.438 4.470 -0.000 0.000 0.233 218 S C 0.622 175.261 174.600 0.064 0.000 1.016 218 S CA 0.143 58.382 58.200 0.065 0.000 0.974 218 S CB -0.322 62.911 63.200 0.056 0.000 0.786 218 S HN 0.228 nan 8.310 nan 0.000 0.492 219 L N 2.603 123.876 121.223 0.083 0.000 2.540 219 L HA 0.044 4.384 4.340 -0.000 0.000 0.276 219 L C -0.153 176.760 176.870 0.071 0.000 1.212 219 L CA -0.316 54.571 54.840 0.078 0.000 0.893 219 L CB 0.105 42.221 42.059 0.096 0.000 1.138 219 L HN 0.003 nan 8.230 nan 0.000 0.491 220 V N 3.643 123.589 119.914 0.054 0.000 2.546 220 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 220 V C 0.806 176.930 176.094 0.050 0.000 1.050 220 V CA -0.630 61.697 62.300 0.045 0.000 0.981 220 V CB 1.293 33.136 31.823 0.034 0.000 0.990 220 V HN 0.927 nan 8.190 nan 0.000 0.474 221 A N 3.436 126.283 122.820 0.046 0.000 2.346 221 A HA 0.445 4.765 4.320 -0.000 0.000 0.252 221 A C 0.111 177.722 177.584 0.045 0.000 1.089 221 A CA -0.345 51.723 52.037 0.051 0.000 0.797 221 A CB 0.050 19.075 19.000 0.041 0.000 1.047 221 A HN 1.016 nan 8.150 nan 0.000 0.494 222 D N 0.396 120.827 120.400 0.052 0.000 2.540 222 D HA 0.303 4.943 4.640 -0.000 0.000 0.251 222 D C -2.449 173.877 176.300 0.042 0.000 1.159 222 D CA -1.684 52.343 54.000 0.045 0.000 0.974 222 D CB 0.234 41.065 40.800 0.050 0.000 0.996 222 D HN 0.232 nan 8.370 nan 0.000 0.512 223 P HA -0.062 nan 4.420 nan 0.000 0.229 223 P C 0.415 177.721 177.300 0.010 0.000 1.597 223 P CA 0.178 63.291 63.100 0.022 0.000 1.030 223 P CB 0.052 31.760 31.700 0.013 0.000 1.897 224 S N -0.751 114.958 115.700 0.016 0.000 2.499 224 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 224 S C 0.684 175.265 174.600 -0.032 0.000 1.050 224 S CA -0.091 58.109 58.200 -0.001 0.000 0.928 224 S CB 0.037 63.246 63.200 0.015 0.000 0.803 224 S HN 0.101 nan 8.310 nan 0.000 0.506 225 E N 2.518 122.702 120.200 -0.025 0.000 2.151 225 E HA 0.370 4.720 4.350 -0.000 0.000 0.275 225 E C -0.996 175.485 176.600 -0.197 0.000 0.936 225 E CA -0.331 55.985 56.400 -0.139 0.000 0.777 225 E CB 1.224 30.874 29.700 -0.083 0.000 1.108 225 E HN 0.363 nan 8.360 nan 0.000 0.401 226 E N 2.917 122.918 120.200 -0.331 0.000 1.941 226 E HA 0.195 4.545 4.350 -0.000 0.000 0.275 226 E C -0.570 175.758 176.600 -0.454 0.000 1.113 226 E CA -0.205 56.032 56.400 -0.273 0.000 0.878 226 E CB -0.179 29.395 29.700 -0.209 0.000 1.070 226 E HN 0.222 nan 8.360 nan 0.000 0.399 227 F N 1.331 121.230 119.950 -0.085 0.000 2.403 227 F HA 0.197 4.724 4.527 -0.000 0.000 0.355 227 F C 0.815 176.522 175.800 -0.155 0.000 1.119 227 F CA -0.706 57.142 58.000 -0.254 0.000 1.007 227 F CB 1.443 40.411 39.000 -0.053 0.000 1.194 227 F HN 0.115 nan 8.300 nan 0.000 0.443 228 Q N 4.131 123.808 119.800 -0.205 0.000 2.490 228 Q HA 0.185 4.525 4.340 -0.000 0.000 0.226 228 Q C 0.245 176.273 176.000 0.047 0.000 1.132 228 Q CA -0.174 55.614 55.803 -0.026 0.000 0.928 228 Q CB 0.388 29.107 28.738 -0.032 0.000 1.299 228 Q HN 0.642 nan 8.270 nan 0.000 0.528 229 F N 0.518 120.463 119.950 -0.009 0.000 2.335 229 F HA 0.039 4.566 4.527 -0.000 0.000 0.296 229 F C 0.690 176.532 175.800 0.070 0.000 1.091 229 F CA 0.493 58.519 58.000 0.044 0.000 1.399 229 F CB 0.329 39.153 39.000 -0.294 0.000 1.067 229 F HN 0.286 nan 8.300 nan 0.000 0.520 230 L N 1.843 123.219 121.223 0.254 0.000 2.346 230 L HA 0.609 4.949 4.340 -0.000 0.000 0.276 230 L C -0.233 176.736 176.870 0.165 0.000 1.006 230 L CA -0.863 54.101 54.840 0.207 0.000 0.817 230 L CB 1.824 43.983 42.059 0.166 0.000 1.272 230 L HN 0.019 nan 8.230 nan 0.000 0.421 231 R N 1.799 122.400 120.500 0.169 0.000 2.765 231 R HA 0.349 4.689 4.340 -0.000 0.000 0.277 231 R C -2.058 174.329 176.300 0.144 0.000 1.028 231 R CA -0.710 55.470 56.100 0.134 0.000 0.860 231 R CB 1.156 31.528 30.300 0.120 0.000 1.270 231 R HN 0.241 nan 8.270 nan 0.000 0.484 232 V N 1.865 121.846 119.914 0.112 0.000 2.372 232 V HA 0.353 4.473 4.120 -0.000 0.000 0.261 232 V C 1.142 177.303 176.094 0.113 0.000 1.055 232 V CA 0.302 62.670 62.300 0.114 0.000 0.930 232 V CB 0.561 32.431 31.823 0.079 0.000 1.031 232 V HN 0.774 nan 8.190 nan 0.000 0.479 233 G N 6.578 115.468 108.800 0.149 0.000 2.491 233 G HA2 0.277 4.237 3.960 -0.000 0.000 0.242 233 G HA3 0.277 4.237 3.960 -0.000 0.000 0.242 233 G C -0.693 174.248 174.900 0.069 0.000 1.266 233 G CA -0.724 44.451 45.100 0.126 0.000 0.844 233 G HN 0.579 nan 8.290 nan 0.000 0.571 234 P HA -0.155 nan 4.420 nan 0.000 0.218 234 P C 0.709 177.994 177.300 -0.026 0.000 1.148 234 P CA 1.285 64.392 63.100 0.012 0.000 0.822 234 P CB 0.320 32.026 31.700 0.009 0.000 0.784 235 D N 0.516 120.877 120.400 -0.066 0.000 2.400 235 D HA 0.010 4.650 4.640 -0.000 0.000 0.243 235 D C 0.062 176.172 176.300 -0.316 0.000 1.184 235 D CA -0.205 53.672 54.000 -0.205 0.000 0.853 235 D CB -0.416 40.220 40.800 -0.273 0.000 0.944 235 D HN 0.130 nan 8.370 nan 0.000 0.501 236 S N -0.230 115.421 115.700 -0.082 0.000 2.585 236 S HA 0.259 4.729 4.470 -0.000 0.000 0.277 236 S C 0.343 174.970 174.600 0.044 0.000 1.241 236 S CA -0.949 57.278 58.200 0.044 0.000 1.041 236 S CB 1.141 64.429 63.200 0.146 0.000 0.987 236 S HN 0.239 nan 8.310 nan 0.000 0.512 237 N N 0.894 119.669 118.700 0.125 0.000 2.546 237 N HA 0.229 4.969 4.740 -0.000 0.000 0.286 237 N C -0.852 174.790 175.510 0.219 0.000 1.259 237 N CA -0.599 52.523 53.050 0.120 0.000 0.939 237 N CB 0.197 38.715 38.487 0.051 0.000 1.243 237 N HN 0.381 nan 8.380 nan 0.000 0.511 238 V N 0.451 120.463 119.914 0.162 0.000 2.432 238 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 238 V C -1.911 174.239 176.094 0.093 0.000 1.043 238 V CA -1.792 60.549 62.300 0.068 0.000 0.925 238 V CB 0.898 32.707 31.823 -0.024 0.000 0.985 238 V HN 0.141 nan 8.190 nan 0.000 0.466 239 P HA 0.018 nan 4.420 nan 0.000 0.268 239 P C -2.075 175.271 177.300 0.078 0.000 1.189 239 P CA -0.518 62.662 63.100 0.134 0.000 0.771 239 P CB 0.019 31.867 31.700 0.247 0.000 0.822 240 P HA -0.129 nan 4.420 nan 0.000 0.217 240 P C 0.935 178.167 177.300 -0.113 0.000 1.151 240 P CA 1.663 64.742 63.100 -0.035 0.000 0.828 240 P CB -0.173 31.504 31.700 -0.039 0.000 0.788 241 K N -1.360 118.882 120.400 -0.262 0.000 2.574 241 K HA -0.000 4.320 4.320 -0.000 0.000 0.193 241 K C 0.490 176.699 176.600 -0.651 0.000 1.035 241 K CA 1.160 57.149 56.287 -0.497 0.000 0.982 241 K CB -0.748 31.324 32.500 -0.713 0.000 0.795 241 K HN 0.194 nan 8.250 nan 0.000 0.491 242 F N 0.330 120.263 119.950 -0.029 0.000 2.772 242 F HA 0.326 4.853 4.527 -0.000 0.000 0.316 242 F C 1.470 177.246 175.800 -0.041 0.000 1.114 242 F CA -1.012 56.963 58.000 -0.041 0.000 1.191 242 F CB 0.640 39.604 39.000 -0.060 0.000 1.065 242 F HN -0.162 nan 8.300 nan 0.000 0.534 243 R N 0.685 121.239 120.500 0.091 0.000 2.115 243 R HA 0.068 4.408 4.340 -0.000 0.000 0.226 243 R C 2.249 178.578 176.300 0.049 0.000 1.100 243 R CA 1.089 57.224 56.100 0.059 0.000 0.980 243 R CB -0.850 29.470 30.300 0.032 0.000 0.875 243 R HN 0.314 nan 8.270 nan 0.000 0.445 244 A N 2.819 125.662 122.820 0.038 0.000 1.858 244 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 244 A C -0.252 177.359 177.584 0.044 0.000 1.190 244 A CA 1.301 53.356 52.037 0.030 0.000 0.617 244 A CB -1.459 17.549 19.000 0.013 0.000 0.827 244 A HN 0.218 nan 8.150 nan 0.000 0.443 245 P HA -0.087 nan 4.420 nan 0.000 0.214 245 P C 1.609 178.938 177.300 0.047 0.000 1.162 245 P CA 1.571 64.712 63.100 0.068 0.000 0.879 245 P CB -0.326 31.444 31.700 0.117 0.000 0.786 246 V N 0.592 120.536 119.914 0.050 0.000 2.469 246 V HA -0.202 3.918 4.120 -0.000 0.000 0.251 246 V C 3.075 179.189 176.094 0.033 0.000 1.064 246 V CA 2.370 64.681 62.300 0.018 0.000 1.066 246 V CB -1.471 30.347 31.823 -0.008 0.000 0.667 246 V HN 0.289 nan 8.190 nan 0.000 0.461 247 S N -0.927 114.797 115.700 0.041 0.000 2.345 247 S HA -0.188 4.282 4.470 -0.000 0.000 0.219 247 S C 2.300 176.922 174.600 0.036 0.000 1.031 247 S CA 1.868 60.094 58.200 0.043 0.000 0.984 247 S CB -0.283 62.940 63.200 0.039 0.000 0.874 247 S HN 0.545 nan 8.310 nan 0.000 0.451 248 S N 1.221 116.940 115.700 0.030 0.000 2.374 248 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 248 S C 1.750 176.363 174.600 0.023 0.000 1.037 248 S CA 1.465 59.679 58.200 0.023 0.000 1.024 248 S CB -0.545 62.667 63.200 0.021 0.000 0.861 248 S HN 0.478 nan 8.310 nan 0.000 0.456 249 L N 0.237 121.474 121.223 0.025 0.000 2.027 249 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 249 L C 2.636 179.526 176.870 0.033 0.000 1.074 249 L CA 1.004 55.858 54.840 0.024 0.000 0.745 249 L CB -0.725 41.345 42.059 0.020 0.000 0.898 249 L HN 0.434 nan 8.230 nan 0.000 0.433 250 C N -0.667 118.660 119.300 0.045 0.000 2.413 250 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 250 C C 2.898 177.918 174.990 0.049 0.000 1.248 250 C CA 0.883 59.938 59.018 0.062 0.000 1.742 250 C CB -0.895 26.893 27.740 0.079 0.000 2.017 250 C HN 0.570 nan 8.230 nan 0.000 0.481 251 Q N 0.703 120.526 119.800 0.038 0.000 2.096 251 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 251 Q C 2.087 178.097 176.000 0.017 0.000 0.982 251 Q CA 1.834 57.653 55.803 0.027 0.000 0.850 251 Q CB -0.323 28.426 28.738 0.018 0.000 0.901 251 Q HN 0.700 nan 8.270 nan 0.000 0.422 252 I N 0.233 120.812 120.570 0.014 0.000 2.142 252 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 252 I C 2.481 178.598 176.117 0.000 0.000 1.078 252 I CA 1.141 62.444 61.300 0.006 0.000 1.343 252 I CB -0.948 37.056 38.000 0.006 0.000 1.046 252 I HN 0.321 nan 8.210 nan 0.000 0.405 253 G N 1.357 110.164 108.800 0.011 0.000 2.574 253 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 253 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 253 G C 1.427 176.302 174.900 -0.042 0.000 1.173 253 G CA 1.289 46.393 45.100 0.007 0.000 0.772 253 G HN 0.341 nan 8.290 nan 0.000 0.585 254 N N 0.813 119.498 118.700 -0.025 0.000 2.069 254 N HA -0.092 4.648 4.740 -0.000 0.000 0.191 254 N C 2.168 177.637 175.510 -0.069 0.000 1.031 254 N CA 1.313 54.336 53.050 -0.046 0.000 0.852 254 N CB -0.351 38.173 38.487 0.061 0.000 1.018 254 N HN 0.435 nan 8.380 nan 0.000 0.423 255 K N 1.306 121.690 120.400 -0.027 0.000 1.987 255 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 255 K C 2.148 178.716 176.600 -0.054 0.000 1.051 255 K CA 1.542 57.816 56.287 -0.020 0.000 0.942 255 K CB -0.345 32.149 32.500 -0.009 0.000 0.722 255 K HN 0.327 nan 8.250 nan 0.000 0.444 256 Q N 0.519 120.283 119.800 -0.059 0.000 2.118 256 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 256 Q C 2.246 178.171 176.000 -0.125 0.000 0.998 256 Q CA 1.837 57.596 55.803 -0.072 0.000 0.872 256 Q CB -0.468 28.239 28.738 -0.051 0.000 0.925 256 Q HN 0.397 nan 8.270 nan 0.000 0.414 257 I N 0.602 121.037 120.570 -0.226 0.000 2.099 257 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 257 I C 2.515 178.429 176.117 -0.338 0.000 1.066 257 I CA 1.139 62.192 61.300 -0.411 0.000 1.324 257 I CB -0.564 36.847 38.000 -0.982 0.000 1.037 257 I HN 0.212 nan 8.210 nan 0.000 0.401 258 A N 0.679 123.337 122.820 -0.271 0.000 1.940 258 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 258 A C 2.496 180.081 177.584 0.002 0.000 1.176 258 A CA 1.931 53.940 52.037 -0.045 0.000 0.631 258 A CB -0.828 18.235 19.000 0.105 0.000 0.814 258 A HN 0.492 nan 8.150 nan 0.000 0.446 259 A N -0.346 122.460 122.820 -0.023 0.000 1.972 259 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 259 A C 2.021 179.620 177.584 0.025 0.000 1.169 259 A CA 1.500 53.540 52.037 0.006 0.000 0.635 259 A CB -0.447 18.540 19.000 -0.020 0.000 0.810 259 A HN 0.508 nan 8.150 nan 0.000 0.446 260 L N -1.104 120.109 121.223 -0.017 0.000 2.416 260 L HA 0.020 4.360 4.340 -0.000 0.000 0.216 260 L C 2.131 179.112 176.870 0.185 0.000 1.098 260 L CA 0.290 55.147 54.840 0.028 0.000 0.840 260 L CB -0.488 41.508 42.059 -0.104 0.000 0.981 260 L HN 0.158 nan 8.230 nan 0.000 0.462 261 V N -0.172 119.794 119.914 0.086 0.000 2.626 261 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 261 V C 2.170 178.339 176.094 0.125 0.000 1.067 261 V CA 1.383 63.745 62.300 0.103 0.000 1.081 261 V CB 0.403 32.271 31.823 0.075 0.000 0.686 261 V HN 0.325 nan 8.190 nan 0.000 0.468 262 V N -1.645 118.352 119.914 0.137 0.000 3.650 262 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 262 V C 1.395 177.581 176.094 0.153 0.000 1.281 262 V CA 0.639 63.016 62.300 0.129 0.000 1.120 262 V CB 0.341 32.234 31.823 0.117 0.000 0.856 262 V HN 0.803 nan 8.190 nan 0.000 0.443 263 W N 0.320 121.585 121.300 -0.059 0.000 2.630 263 W HA 0.235 4.895 4.660 -0.000 0.000 0.275 263 W C 2.083 178.502 176.519 -0.167 0.000 1.192 263 W CA 1.234 58.531 57.345 -0.081 0.000 1.410 263 W CB -0.041 29.378 29.460 -0.069 0.000 1.075 263 W HN 0.151 nan 8.180 nan 0.000 0.581 264 A N 1.734 124.564 122.820 0.016 0.000 1.873 264 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 264 A C 2.158 179.194 177.584 -0.913 0.000 1.193 264 A CA 2.209 53.823 52.037 -0.705 0.000 0.629 264 A CB -1.218 17.513 19.000 -0.449 0.000 0.826 264 A HN 0.453 nan 8.150 nan 0.000 0.447 265 R N -0.672 119.634 120.500 -0.323 0.000 2.193 265 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 265 R C 0.119 176.428 176.300 0.014 0.000 1.110 265 R CA 1.575 57.722 56.100 0.078 0.000 0.988 265 R CB -0.251 30.153 30.300 0.173 0.000 0.871 265 R HN 0.367 nan 8.270 nan 0.000 0.458 266 D N 0.085 120.404 120.400 -0.134 0.000 2.434 266 D HA 0.190 4.830 4.640 -0.000 0.000 0.232 266 D C -0.497 175.667 176.300 -0.226 0.000 1.166 266 D CA 0.114 54.042 54.000 -0.120 0.000 0.830 266 D CB 0.095 40.849 40.800 -0.077 0.000 0.960 266 D HN 0.188 nan 8.370 nan 0.000 0.497 267 I N 1.018 121.413 120.570 -0.291 0.000 2.353 267 I HA 0.209 4.379 4.170 -0.000 0.000 0.293 267 I C -2.005 174.035 176.117 -0.129 0.000 0.992 267 I CA -2.492 58.613 61.300 -0.325 0.000 1.268 267 I CB 1.592 39.264 38.000 -0.545 0.000 1.387 267 I HN -0.279 nan 8.210 nan 0.000 0.478 268 P HA -0.121 nan 4.420 nan 0.000 0.238 268 P C -0.280 176.899 177.300 -0.202 0.000 1.090 268 P CA 1.194 64.141 63.100 -0.255 0.000 0.944 268 P CB -0.170 31.389 31.700 -0.235 0.000 0.881 269 H N -0.560 118.516 119.070 0.011 0.000 4.370 269 H HA -0.204 4.352 4.556 -0.000 0.000 0.114 269 H C 1.158 176.497 175.328 0.018 0.000 0.638 269 H CA 1.199 57.251 56.048 0.008 0.000 1.203 269 H CB -2.189 27.572 29.762 -0.002 0.000 0.562 269 H HN 0.393 nan 8.280 nan 0.000 0.652 270 F N 2.872 122.827 119.950 0.008 0.000 2.063 270 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 270 F C 2.705 178.497 175.800 -0.013 0.000 1.109 270 F CA 2.999 60.982 58.000 -0.028 0.000 1.212 270 F CB -0.303 38.636 39.000 -0.102 0.000 0.973 270 F HN 0.284 nan 8.300 nan 0.000 0.480 271 S N -0.474 115.270 115.700 0.074 0.000 2.465 271 S HA -0.207 4.263 4.470 -0.000 0.000 0.241 271 S C 1.695 176.257 174.600 -0.063 0.000 1.000 271 S CA 1.019 59.217 58.200 -0.003 0.000 0.964 271 S CB -0.502 62.734 63.200 0.060 0.000 0.763 271 S HN 0.548 nan 8.310 nan 0.000 0.512 272 Q N 1.299 121.072 119.800 -0.044 0.000 2.062 272 Q HA 0.297 4.637 4.340 -0.000 0.000 0.196 272 Q C 1.103 177.050 176.000 -0.087 0.000 0.967 272 Q CA 0.264 56.048 55.803 -0.032 0.000 0.832 272 Q CB -0.836 27.922 28.738 0.035 0.000 0.899 272 Q HN 0.570 nan 8.270 nan 0.000 0.442 273 L N 2.063 123.198 121.223 -0.147 0.000 2.517 273 L HA -0.100 4.240 4.340 -0.000 0.000 0.294 273 L C 0.864 177.635 176.870 -0.165 0.000 1.264 273 L CA 0.012 54.749 54.840 -0.171 0.000 0.839 273 L CB -0.197 41.704 42.059 -0.263 0.000 1.098 273 L HN 0.180 nan 8.230 nan 0.000 0.525 274 E N 1.098 121.225 120.200 -0.123 0.000 2.366 274 E HA -0.001 4.349 4.350 -0.000 0.000 0.266 274 E C 0.858 177.391 176.600 -0.113 0.000 1.015 274 E CA -0.218 56.125 56.400 -0.095 0.000 0.906 274 E CB 0.874 30.535 29.700 -0.064 0.000 0.979 274 E HN 0.440 nan 8.360 nan 0.000 0.443 275 M N 3.269 122.814 119.600 -0.092 0.000 2.151 275 M HA -0.317 4.163 4.480 -0.000 0.000 0.256 275 M C 1.671 177.938 176.300 -0.055 0.000 1.072 275 M CA 2.251 57.504 55.300 -0.078 0.000 1.090 275 M CB -0.315 32.261 32.600 -0.039 0.000 1.294 275 M HN 0.673 nan 8.290 nan 0.000 0.415 276 E N 0.138 120.315 120.200 -0.038 0.000 2.113 276 E HA -0.283 4.067 4.350 -0.000 0.000 0.210 276 E C 1.677 178.264 176.600 -0.022 0.000 1.040 276 E CA 1.932 58.318 56.400 -0.023 0.000 0.847 276 E CB -0.428 29.259 29.700 -0.022 0.000 0.755 276 E HN 0.534 nan 8.360 nan 0.000 0.459 277 D N 0.279 120.652 120.400 -0.044 0.000 2.078 277 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 277 D C 1.978 178.251 176.300 -0.044 0.000 0.990 277 D CA 1.038 55.011 54.000 -0.044 0.000 0.827 277 D CB -0.393 40.363 40.800 -0.075 0.000 0.975 277 D HN 0.140 nan 8.370 nan 0.000 0.451 278 Q N -0.135 119.585 119.800 -0.133 0.000 2.142 278 Q HA -0.215 4.125 4.340 -0.000 0.000 0.213 278 Q C 2.334 178.395 176.000 0.101 0.000 1.004 278 Q CA 1.394 57.093 55.803 -0.173 0.000 0.883 278 Q CB -0.217 28.353 28.738 -0.280 0.000 0.939 278 Q HN 0.374 nan 8.270 nan 0.000 0.413 279 I N -0.263 120.348 120.570 0.069 0.000 2.076 279 I HA -0.321 3.849 4.170 -0.000 0.000 0.237 279 I C 2.035 178.233 176.117 0.135 0.000 1.059 279 I CA 0.904 62.269 61.300 0.107 0.000 1.317 279 I CB -0.317 37.714 38.000 0.053 0.000 1.037 279 I HN 0.221 nan 8.210 nan 0.000 0.398 280 L N 0.216 121.493 121.223 0.091 0.000 2.129 280 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 280 L C 2.348 179.294 176.870 0.127 0.000 1.087 280 L CA 1.780 56.676 54.840 0.093 0.000 0.757 280 L CB -0.680 41.410 42.059 0.051 0.000 0.896 280 L HN 0.231 nan 8.230 nan 0.000 0.434 281 L N -1.636 119.679 121.223 0.154 0.000 2.056 281 L HA -0.213 4.127 4.340 -0.000 0.000 0.207 281 L C 2.362 179.371 176.870 0.232 0.000 1.078 281 L CA 1.203 56.160 54.840 0.193 0.000 0.749 281 L CB -0.293 41.931 42.059 0.274 0.000 0.901 281 L HN 0.239 nan 8.230 nan 0.000 0.433 282 I N -0.406 120.336 120.570 0.287 0.000 2.162 282 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 282 I C 2.629 178.962 176.117 0.359 0.000 1.076 282 I CA 1.069 62.546 61.300 0.294 0.000 1.353 282 I CB -0.377 37.798 38.000 0.291 0.000 1.063 282 I HN 0.210 nan 8.210 nan 0.000 0.408 283 K N 1.101 121.706 120.400 0.342 0.000 2.189 283 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 283 K C 1.786 178.614 176.600 0.381 0.000 1.046 283 K CA 1.792 58.335 56.287 0.426 0.000 0.928 283 K CB -0.291 32.364 32.500 0.259 0.000 0.720 283 K HN 0.474 nan 8.250 nan 0.000 0.458 284 G N -0.736 108.198 108.800 0.223 0.000 2.939 284 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.210 284 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.210 284 G C 1.080 176.010 174.900 0.050 0.000 1.160 284 G CA 0.565 45.728 45.100 0.104 0.000 0.770 284 G HN 0.437 nan 8.290 nan 0.000 0.543 285 S N -0.862 114.901 115.700 0.104 0.000 2.604 285 S HA 0.025 4.495 4.470 -0.000 0.000 0.235 285 S C 1.868 176.490 174.600 0.038 0.000 1.043 285 S CA 0.140 58.359 58.200 0.033 0.000 0.997 285 S CB -0.707 62.526 63.200 0.054 0.000 0.956 285 S HN 0.623 nan 8.310 nan 0.000 0.535 286 W N 3.243 124.577 121.300 0.057 0.000 2.304 286 W HA -0.234 4.426 4.660 -0.000 0.000 0.315 286 W C 1.450 177.952 176.519 -0.028 0.000 1.233 286 W CA 1.452 58.798 57.345 0.002 0.000 1.261 286 W CB -1.470 27.987 29.460 -0.005 0.000 1.150 286 W HN 0.429 nan 8.180 nan 0.000 0.494 287 N N 1.155 119.457 118.700 -0.664 0.000 2.025 287 N HA -0.248 4.492 4.740 -0.000 0.000 0.194 287 N C 1.819 177.146 175.510 -0.304 0.000 1.044 287 N CA 2.691 55.296 53.050 -0.742 0.000 0.851 287 N CB -0.749 37.043 38.487 -1.158 0.000 1.036 287 N HN 0.332 nan 8.380 nan 0.000 0.422 288 E N -0.309 119.743 120.200 -0.247 0.000 2.070 288 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 288 E C 2.078 178.618 176.600 -0.101 0.000 1.004 288 E CA 1.175 57.475 56.400 -0.165 0.000 0.805 288 E CB -0.173 29.426 29.700 -0.169 0.000 0.744 288 E HN 0.354 nan 8.360 nan 0.000 0.451 289 L N 0.446 121.625 121.223 -0.073 0.000 1.994 289 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 289 L C 2.513 179.391 176.870 0.014 0.000 1.071 289 L CA 0.669 55.482 54.840 -0.044 0.000 0.745 289 L CB -0.406 41.610 42.059 -0.072 0.000 0.892 289 L HN 0.303 nan 8.230 nan 0.000 0.431 290 L N -0.180 121.059 121.223 0.026 0.000 1.997 290 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 290 L C 2.562 179.452 176.870 0.035 0.000 1.074 290 L CA 2.084 56.950 54.840 0.043 0.000 0.763 290 L CB -0.609 41.518 42.059 0.113 0.000 0.890 290 L HN 0.315 nan 8.230 nan 0.000 0.434 291 L N -1.896 119.334 121.223 0.013 0.000 2.093 291 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 291 L C 2.406 179.350 176.870 0.124 0.000 1.085 291 L CA 0.906 55.760 54.840 0.023 0.000 0.755 291 L CB -0.473 41.566 42.059 -0.033 0.000 0.904 291 L HN 0.134 nan 8.230 nan 0.000 0.435 292 F N 0.438 120.359 119.950 -0.047 0.000 2.186 292 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 292 F C 2.366 178.231 175.800 0.108 0.000 1.090 292 F CA 0.973 58.969 58.000 -0.006 0.000 1.307 292 F CB -0.430 38.512 39.000 -0.095 0.000 1.019 292 F HN 0.019 nan 8.300 nan 0.000 0.489 293 A N 0.426 123.344 122.820 0.163 0.000 1.930 293 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 293 A C 2.355 179.993 177.584 0.089 0.000 1.175 293 A CA 1.745 53.852 52.037 0.116 0.000 0.627 293 A CB -1.087 17.947 19.000 0.057 0.000 0.815 293 A HN 0.436 nan 8.150 nan 0.000 0.443 294 I N -0.236 120.368 120.570 0.056 0.000 2.179 294 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 294 I C 2.991 179.114 176.117 0.009 0.000 1.088 294 I CA 1.109 62.419 61.300 0.016 0.000 1.357 294 I CB -0.402 37.592 38.000 -0.010 0.000 1.051 294 I HN 0.360 nan 8.210 nan 0.000 0.409 295 A N 0.534 123.370 122.820 0.027 0.000 1.940 295 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 295 A C 2.260 179.869 177.584 0.042 0.000 1.176 295 A CA 1.402 53.449 52.037 0.017 0.000 0.631 295 A CB -1.119 17.919 19.000 0.063 0.000 0.814 295 A HN 0.721 nan 8.150 nan 0.000 0.446 296 W N 0.729 121.898 121.300 -0.219 0.000 2.352 296 W HA -0.222 4.438 4.660 -0.000 0.000 0.322 296 W C 2.461 178.852 176.519 -0.212 0.000 1.208 296 W CA 1.658 58.825 57.345 -0.296 0.000 1.286 296 W CB -0.287 28.875 29.460 -0.496 0.000 1.167 296 W HN 0.316 nan 8.180 nan 0.000 0.469 297 R N 0.303 120.773 120.500 -0.051 0.000 2.113 297 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 297 R C 2.188 178.450 176.300 -0.064 0.000 1.142 297 R CA 2.211 58.244 56.100 -0.112 0.000 0.953 297 R CB -1.098 29.197 30.300 -0.008 0.000 0.860 297 R HN 0.119 nan 8.270 nan 0.000 0.438 298 S N 1.088 116.768 115.700 -0.032 0.000 2.440 298 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 298 S C 1.780 176.370 174.600 -0.016 0.000 1.010 298 S CA 1.088 59.294 58.200 0.010 0.000 0.972 298 S CB -0.182 62.977 63.200 -0.067 0.000 0.774 298 S HN 0.286 nan 8.310 nan 0.000 0.501 299 M N 1.306 120.818 119.600 -0.147 0.000 2.106 299 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 299 M C 2.230 178.406 176.300 -0.207 0.000 1.068 299 M CA 1.762 56.934 55.300 -0.213 0.000 1.100 299 M CB -0.242 32.111 32.600 -0.411 0.000 1.351 299 M HN 0.446 nan 8.290 nan 0.000 0.404 300 E N 0.184 120.235 120.200 -0.248 0.000 2.000 300 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 300 E C 1.330 177.741 176.600 -0.316 0.000 1.011 300 E CA 1.956 58.153 56.400 -0.339 0.000 0.836 300 E CB -0.415 29.002 29.700 -0.472 0.000 0.778 300 E HN 0.522 nan 8.360 nan 0.000 0.462 301 F N 1.374 121.255 119.950 -0.114 0.000 2.608 301 F HA -0.007 4.520 4.527 -0.000 0.000 0.293 301 F C 0.664 176.423 175.800 -0.069 0.000 1.163 301 F CA 0.244 58.199 58.000 -0.075 0.000 1.488 301 F CB -0.392 38.575 39.000 -0.055 0.000 1.116 301 F HN 0.064 nan 8.300 nan 0.000 0.613 302 L N 0.212 121.439 121.223 0.005 0.000 2.410 302 L HA -0.014 4.326 4.340 -0.000 0.000 0.273 302 L C 1.693 178.552 176.870 -0.019 0.000 1.152 302 L CA 0.129 54.963 54.840 -0.011 0.000 0.855 302 L CB 1.022 43.052 42.059 -0.050 0.000 1.129 302 L HN -0.017 nan 8.230 nan 0.000 0.463 303 T N 1.752 116.307 114.554 0.001 0.000 3.113 303 T HA 0.007 4.357 4.350 -0.000 0.000 0.256 303 T C 1.100 175.793 174.700 -0.012 0.000 1.131 303 T CA 0.825 62.925 62.100 -0.000 0.000 1.074 303 T CB -0.160 68.719 68.868 0.018 0.000 0.944 303 T HN 0.817 nan 8.240 nan 0.000 0.516 316 T N -4.954 109.604 114.554 0.006 0.000 3.491 316 T HA 0.203 4.553 4.350 -0.000 0.000 0.284 316 T C 0.929 175.633 174.700 0.006 0.000 0.905 316 T CA 1.018 63.121 62.100 0.005 0.000 1.017 316 T CB 0.270 69.140 68.868 0.004 0.000 1.202 316 T HN 1.060 nan 8.240 nan 0.000 0.518 317 T N 0.610 115.168 114.554 0.007 0.000 2.888 317 T HA 0.775 5.125 4.350 -0.000 0.000 0.284 317 T C -0.443 174.264 174.700 0.012 0.000 1.017 317 T CA -0.513 61.593 62.100 0.009 0.000 1.022 317 T CB 2.084 70.956 68.868 0.007 0.000 1.013 317 T HN 0.350 nan 8.240 nan 0.000 0.465 318 S N 1.230 116.939 115.700 0.015 0.000 2.671 318 S HA 0.758 5.228 4.470 -0.000 0.000 0.299 318 S C -2.762 171.852 174.600 0.023 0.000 1.116 318 S CA -1.401 56.810 58.200 0.019 0.000 0.912 318 S CB 0.526 63.739 63.200 0.021 0.000 1.130 318 S HN 0.717 nan 8.310 nan 0.000 0.501 319 P HA 0.349 nan 4.420 nan 0.000 0.271 319 P C -2.581 174.747 177.300 0.047 0.000 1.216 319 P CA -0.815 62.308 63.100 0.039 0.000 0.771 319 P CB -0.178 31.551 31.700 0.047 0.000 0.864 320 P HA -0.001 nan 4.420 nan 0.000 0.266 320 P C 0.431 177.788 177.300 0.094 0.000 1.193 320 P CA 0.324 63.455 63.100 0.051 0.000 0.770 320 P CB 0.441 32.150 31.700 0.015 0.000 0.836 321 Q N 0.840 120.673 119.800 0.056 0.000 2.280 321 Q HA 0.245 4.585 4.340 -0.000 0.000 0.228 321 Q C -0.119 175.862 176.000 -0.031 0.000 0.857 321 Q CA 0.238 56.008 55.803 -0.055 0.000 0.939 321 Q CB 0.485 29.159 28.738 -0.106 0.000 1.114 321 Q HN 0.363 nan 8.270 nan 0.000 0.514 322 L N 0.676 121.945 121.223 0.075 0.000 2.346 322 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 322 L C -0.686 176.171 176.870 -0.022 0.000 1.007 322 L CA -0.177 54.685 54.840 0.037 0.000 0.818 322 L CB 2.175 44.213 42.059 -0.035 0.000 1.284 322 L HN -0.043 nan 8.230 nan 0.000 0.424 323 M N 4.148 123.718 119.600 -0.049 0.000 2.093 323 M HA 0.349 4.829 4.480 -0.000 0.000 0.297 323 M C -1.224 174.975 176.300 -0.167 0.000 0.938 323 M CA -0.432 54.780 55.300 -0.148 0.000 0.920 323 M CB 1.177 33.676 32.600 -0.169 0.000 1.517 323 M HN 0.726 nan 8.290 nan 0.000 0.427 324 C N 6.156 125.338 119.300 -0.196 0.000 2.442 324 C HA 0.266 4.726 4.460 -0.000 0.000 0.362 324 C C 1.223 176.157 174.990 -0.094 0.000 1.242 324 C CA -0.456 58.438 59.018 -0.207 0.000 1.741 324 C CB -0.752 26.917 27.740 -0.118 0.000 2.378 324 C HN 1.095 nan 8.230 nan 0.000 0.549 325 L N 5.210 126.384 121.223 -0.081 0.000 2.162 325 L HA 0.311 4.651 4.340 -0.000 0.000 0.205 325 L C 0.988 177.843 176.870 -0.024 0.000 1.086 325 L CA 1.465 56.282 54.840 -0.038 0.000 0.778 325 L CB -0.229 41.815 42.059 -0.025 0.000 0.928 325 L HN 0.849 nan 8.230 nan 0.000 0.446 326 M N -4.084 115.499 119.600 -0.028 0.000 2.644 326 M HA 0.495 4.975 4.480 -0.000 0.000 0.273 326 M C -2.637 173.661 176.300 -0.003 0.000 1.253 326 M CA -1.895 53.398 55.300 -0.011 0.000 0.852 326 M CB 0.974 33.569 32.600 -0.009 0.000 1.708 326 M HN -0.430 nan 8.290 nan 0.000 0.471 327 P HA 0.091 nan 4.420 nan 0.000 0.261 327 P C 0.823 178.139 177.300 0.026 0.000 1.165 327 P CA 2.266 65.383 63.100 0.029 0.000 0.759 327 P CB 0.367 32.079 31.700 0.020 0.000 0.772 328 G N 2.754 111.587 108.800 0.055 0.000 5.353 328 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.283 328 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.283 328 G C 0.253 175.148 174.900 -0.009 0.000 1.457 328 G CA 0.305 45.430 45.100 0.043 0.000 0.951 328 G HN 0.720 nan 8.290 nan 0.000 0.731 329 M N 3.065 122.647 119.600 -0.030 0.000 2.251 329 M HA 0.545 5.025 4.480 -0.000 0.000 0.343 329 M C 0.563 176.788 176.300 -0.126 0.000 1.245 329 M CA 1.460 56.725 55.300 -0.059 0.000 1.061 329 M CB 0.716 33.296 32.600 -0.034 0.000 1.723 329 M HN 1.439 nan 8.290 nan 0.000 0.449 330 T N 3.282 117.746 114.554 -0.151 0.000 2.841 330 T HA 0.655 5.005 4.350 -0.000 0.000 0.296 330 T C -1.307 173.340 174.700 -0.089 0.000 1.166 330 T CA -1.132 60.841 62.100 -0.212 0.000 1.007 330 T CB 1.068 69.683 68.868 -0.421 0.000 1.253 330 T HN 0.869 nan 8.240 nan 0.000 0.511 331 L N 1.694 122.894 121.223 -0.038 0.000 2.333 331 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 331 L C -0.727 176.212 176.870 0.114 0.000 1.004 331 L CA -0.984 53.891 54.840 0.058 0.000 0.820 331 L CB 1.441 43.573 42.059 0.122 0.000 1.247 331 L HN 0.975 nan 8.230 nan 0.000 0.416 332 H N 3.118 122.174 119.070 -0.023 0.000 2.525 332 H HA 0.223 4.779 4.556 -0.000 0.000 0.339 332 H C 1.016 176.199 175.328 -0.241 0.000 1.109 332 H CA 0.084 56.100 56.048 -0.054 0.000 1.352 332 H CB 1.261 30.981 29.762 -0.070 0.000 1.461 332 H HN 0.616 nan 8.280 nan 0.000 0.533 333 R N 3.030 122.951 120.500 -0.964 0.000 2.115 333 R HA -0.260 4.080 4.340 -0.000 0.000 0.239 333 R C 1.197 177.119 176.300 -0.629 0.000 1.133 333 R CA 2.556 57.999 56.100 -1.095 0.000 0.935 333 R CB -0.281 29.616 30.300 -0.672 0.000 0.853 333 R HN 0.833 nan 8.270 nan 0.000 0.433 334 N N -0.246 118.350 118.700 -0.173 0.000 2.258 334 N HA -0.150 4.590 4.740 -0.000 0.000 0.187 334 N C 1.588 177.041 175.510 -0.094 0.000 1.012 334 N CA 1.654 54.690 53.050 -0.023 0.000 0.870 334 N CB -0.010 38.558 38.487 0.134 0.000 0.977 334 N HN 0.186 nan 8.380 nan 0.000 0.434 335 S N 0.252 115.892 115.700 -0.099 0.000 2.357 335 S HA -0.022 4.448 4.470 -0.000 0.000 0.221 335 S C 2.164 176.628 174.600 -0.228 0.000 1.031 335 S CA 0.889 59.001 58.200 -0.148 0.000 0.982 335 S CB -0.368 62.770 63.200 -0.104 0.000 0.853 335 S HN 0.494 nan 8.310 nan 0.000 0.458 336 A N 1.246 123.868 122.820 -0.332 0.000 1.940 336 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 336 A C 2.121 179.561 177.584 -0.239 0.000 1.176 336 A CA 1.135 52.993 52.037 -0.300 0.000 0.631 336 A CB -0.730 17.978 19.000 -0.487 0.000 0.814 336 A HN 0.423 nan 8.150 nan 0.000 0.446 337 L N -0.597 120.468 121.223 -0.264 0.000 2.083 337 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 337 L C 2.700 179.491 176.870 -0.132 0.000 1.083 337 L CA 1.395 56.134 54.840 -0.169 0.000 0.752 337 L CB -0.201 41.768 42.059 -0.150 0.000 0.899 337 L HN 0.415 nan 8.230 nan 0.000 0.433 338 Q N -1.001 118.707 119.800 -0.154 0.000 2.230 338 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 338 Q C 2.011 177.899 176.000 -0.186 0.000 0.963 338 Q CA 1.272 56.981 55.803 -0.156 0.000 0.866 338 Q CB -0.168 28.453 28.738 -0.196 0.000 0.931 338 Q HN 0.552 nan 8.270 nan 0.000 0.452 339 A N 0.222 122.922 122.820 -0.201 0.000 2.251 339 A HA 0.364 4.684 4.320 -0.000 0.000 0.209 339 A C 1.294 178.812 177.584 -0.111 0.000 1.187 339 A CA 0.614 52.538 52.037 -0.189 0.000 0.823 339 A CB -0.248 18.628 19.000 -0.207 0.000 0.846 339 A HN 0.365 nan 8.150 nan 0.000 0.486 340 G N -0.613 108.127 108.800 -0.100 0.000 2.295 340 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.287 340 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.287 340 G C 0.431 175.261 174.900 -0.118 0.000 1.055 340 G CA 0.736 45.782 45.100 -0.091 0.000 0.922 340 G HN 1.661 nan 8.290 nan 0.000 0.503 341 V N -3.545 116.336 119.914 -0.055 0.000 2.967 341 V HA 0.680 4.800 4.120 -0.000 0.000 0.364 341 V C 1.641 177.798 176.094 0.104 0.000 1.373 341 V CA 0.829 63.170 62.300 0.069 0.000 1.193 341 V CB 0.103 31.992 31.823 0.110 0.000 1.236 341 V HN 0.762 nan 8.190 nan 0.000 0.582 342 G N 0.125 108.943 108.800 0.030 0.000 2.421 342 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 342 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 342 G C 1.154 176.131 174.900 0.128 0.000 1.143 342 G CA 1.172 46.283 45.100 0.019 0.000 0.784 342 G HN 0.534 nan 8.290 nan 0.000 0.541 343 Q N -0.244 119.623 119.800 0.111 0.000 1.994 343 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 343 Q C 2.468 178.538 176.000 0.118 0.000 0.976 343 Q CA 1.098 56.962 55.803 0.102 0.000 0.828 343 Q CB -0.193 28.588 28.738 0.073 0.000 0.894 343 Q HN 0.499 nan 8.270 nan 0.000 0.432 344 I N 0.379 121.027 120.570 0.130 0.000 2.264 344 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 344 I C 2.107 178.292 176.117 0.114 0.000 1.111 344 I CA 1.211 62.566 61.300 0.091 0.000 1.382 344 I CB -0.154 37.898 38.000 0.087 0.000 1.060 344 I HN 0.301 nan 8.210 nan 0.000 0.418 345 F N 1.902 121.857 119.950 0.009 0.000 2.069 345 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 345 F C 2.063 177.853 175.800 -0.018 0.000 1.113 345 F CA 2.192 60.185 58.000 -0.012 0.000 1.214 345 F CB -0.479 38.507 39.000 -0.025 0.000 0.978 345 F HN 0.134 nan 8.300 nan 0.000 0.474 346 D N 0.069 120.623 120.400 0.257 0.000 2.144 346 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 346 D C 2.414 178.716 176.300 0.004 0.000 0.984 346 D CA 1.163 55.236 54.000 0.122 0.000 0.834 346 D CB -0.310 40.576 40.800 0.142 0.000 0.955 346 D HN 0.344 nan 8.370 nan 0.000 0.465 347 R N 0.105 120.609 120.500 0.008 0.000 2.075 347 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 347 R C 2.382 178.654 176.300 -0.047 0.000 1.126 347 R CA 0.535 56.627 56.100 -0.014 0.000 0.963 347 R CB -0.309 29.987 30.300 -0.007 0.000 0.858 347 R HN 0.063 nan 8.270 nan 0.000 0.435 348 V N 1.465 121.327 119.914 -0.086 0.000 2.332 348 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 348 V C 2.182 178.197 176.094 -0.132 0.000 1.055 348 V CA 1.674 63.908 62.300 -0.110 0.000 1.038 348 V CB -0.336 31.390 31.823 -0.163 0.000 0.651 348 V HN 0.333 nan 8.190 nan 0.000 0.450 349 L N -0.905 120.191 121.223 -0.212 0.000 2.313 349 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 349 L C 2.450 179.269 176.870 -0.085 0.000 1.119 349 L CA 1.196 55.928 54.840 -0.180 0.000 0.809 349 L CB -0.264 41.633 42.059 -0.270 0.000 0.933 349 L HN 0.374 nan 8.230 nan 0.000 0.449 350 S N -0.010 115.657 115.700 -0.056 0.000 2.357 350 S HA -0.070 4.400 4.470 -0.000 0.000 0.209 350 S C 1.705 176.302 174.600 -0.006 0.000 1.023 350 S CA 0.418 58.605 58.200 -0.021 0.000 0.933 350 S CB 0.073 63.267 63.200 -0.009 0.000 0.897 350 S HN 0.347 nan 8.310 nan 0.000 0.529 351 E N 0.659 120.857 120.200 -0.003 0.000 2.209 351 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 351 E C 1.796 178.415 176.600 0.032 0.000 0.993 351 E CA 1.093 57.500 56.400 0.012 0.000 0.819 351 E CB -0.055 29.649 29.700 0.006 0.000 0.745 351 E HN 0.456 nan 8.360 nan 0.000 0.477 352 L N -0.645 120.597 121.223 0.032 0.000 2.546 352 L HA 0.042 4.382 4.340 -0.000 0.000 0.182 352 L C 2.430 179.341 176.870 0.068 0.000 1.167 352 L CA 0.224 55.111 54.840 0.078 0.000 0.845 352 L CB -0.345 41.775 42.059 0.101 0.000 1.134 352 L HN -0.035 nan 8.230 nan 0.000 0.500 353 S N 0.663 116.375 115.700 0.020 0.000 2.343 353 S HA -0.182 4.288 4.470 -0.000 0.000 0.219 353 S C 1.750 176.346 174.600 -0.005 0.000 1.033 353 S CA 1.520 59.719 58.200 -0.002 0.000 1.014 353 S CB -0.399 62.770 63.200 -0.052 0.000 0.915 353 S HN 0.200 nan 8.310 nan 0.000 0.435 354 L N 2.287 123.501 121.223 -0.015 0.000 1.976 354 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 354 L C 2.162 179.038 176.870 0.010 0.000 1.071 354 L CA 2.034 56.868 54.840 -0.011 0.000 0.746 354 L CB -0.797 41.255 42.059 -0.012 0.000 0.890 354 L HN 0.147 nan 8.230 nan 0.000 0.432 355 K N -0.962 119.452 120.400 0.023 0.000 2.286 355 K HA -0.192 4.128 4.320 -0.000 0.000 0.203 355 K C 1.873 178.508 176.600 0.058 0.000 1.045 355 K CA 1.799 58.108 56.287 0.037 0.000 0.935 355 K CB -0.203 32.321 32.500 0.039 0.000 0.737 355 K HN 0.425 nan 8.250 nan 0.000 0.460 356 M N -0.886 118.759 119.600 0.074 0.000 2.134 356 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 356 M C 2.196 178.546 176.300 0.084 0.000 1.076 356 M CA 1.262 56.632 55.300 0.116 0.000 1.143 356 M CB -0.176 32.531 32.600 0.179 0.000 1.346 356 M HN 0.005 nan 8.290 nan 0.000 0.421 357 R N 0.499 121.017 120.500 0.030 0.000 2.136 357 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 357 R C 1.922 178.230 176.300 0.013 0.000 1.131 357 R CA 2.734 58.827 56.100 -0.011 0.000 0.937 357 R CB -1.242 29.032 30.300 -0.043 0.000 0.863 357 R HN 0.311 nan 8.270 nan 0.000 0.435 358 T N 1.143 115.709 114.554 0.019 0.000 2.624 358 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 358 T C 1.564 176.288 174.700 0.041 0.000 1.041 358 T CA 1.528 63.642 62.100 0.024 0.000 1.159 358 T CB -0.285 68.598 68.868 0.025 0.000 0.863 358 T HN 0.133 nan 8.240 nan 0.000 0.434 359 L N 0.803 122.061 121.223 0.059 0.000 2.450 359 L HA 0.021 4.361 4.340 -0.000 0.000 0.224 359 L C 1.617 178.541 176.870 0.089 0.000 1.149 359 L CA 0.989 55.875 54.840 0.076 0.000 0.816 359 L CB -0.786 41.328 42.059 0.092 0.000 0.932 359 L HN 0.474 nan 8.230 nan 0.000 0.449 360 R N 0.180 120.728 120.500 0.080 0.000 3.641 360 R HA -0.170 4.170 4.340 -0.000 0.000 0.286 360 R C 0.054 176.438 176.300 0.141 0.000 1.153 360 R CA 0.463 56.614 56.100 0.084 0.000 0.775 360 R CB -1.721 28.620 30.300 0.069 0.000 1.215 360 R HN 0.186 nan 8.270 nan 0.000 0.474 361 V N 1.218 121.245 119.914 0.188 0.000 2.763 361 V HA 0.217 4.337 4.120 -0.000 0.000 0.306 361 V C 0.366 176.659 176.094 0.333 0.000 1.059 361 V CA 0.753 63.194 62.300 0.234 0.000 1.138 361 V CB 1.054 33.019 31.823 0.236 0.000 0.940 361 V HN 0.455 nan 8.190 nan 0.000 0.489 362 D N 2.540 123.092 120.400 0.254 0.000 2.449 362 D HA 0.267 4.907 4.640 -0.000 0.000 0.250 362 D C 0.762 177.174 176.300 0.185 0.000 1.050 362 D CA -0.359 53.816 54.000 0.293 0.000 1.024 362 D CB 1.272 42.201 40.800 0.216 0.000 1.218 362 D HN 0.568 nan 8.370 nan 0.000 0.566 363 Q N -0.335 119.594 119.800 0.216 0.000 2.197 363 Q HA -0.262 4.078 4.340 -0.000 0.000 0.207 363 Q C 1.814 177.802 176.000 -0.021 0.000 0.984 363 Q CA 2.137 57.989 55.803 0.081 0.000 0.869 363 Q CB -0.354 28.466 28.738 0.136 0.000 0.906 363 Q HN 0.620 nan 8.270 nan 0.000 0.426 364 A N 0.681 123.442 122.820 -0.097 0.000 1.898 364 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 364 A C 1.774 179.129 177.584 -0.382 0.000 1.181 364 A CA 1.523 53.377 52.037 -0.306 0.000 0.620 364 A CB -0.440 18.157 19.000 -0.671 0.000 0.819 364 A HN 0.574 nan 8.150 nan 0.000 0.442 365 E N -1.370 118.621 120.200 -0.349 0.000 2.047 365 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 365 E C 1.960 178.469 176.600 -0.151 0.000 0.987 365 E CA 1.415 57.686 56.400 -0.216 0.000 0.799 365 E CB -0.497 29.155 29.700 -0.080 0.000 0.752 365 E HN 0.787 nan 8.360 nan 0.000 0.449 366 Y N 2.505 122.599 120.300 -0.343 0.000 2.128 366 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 366 Y C 2.397 178.113 175.900 -0.306 0.000 1.154 366 Y CA 1.872 59.659 58.100 -0.522 0.000 1.149 366 Y CB -0.254 37.420 38.460 -1.310 0.000 0.976 366 Y HN -0.024 nan 8.280 nan 0.000 0.505 367 V N -0.546 119.230 119.914 -0.230 0.000 3.041 367 V HA 0.045 4.165 4.120 -0.000 0.000 0.260 367 V C 2.107 178.122 176.094 -0.131 0.000 1.105 367 V CA 1.276 63.460 62.300 -0.194 0.000 1.125 367 V CB -1.283 30.570 31.823 0.050 0.000 0.730 367 V HN 0.488 nan 8.190 nan 0.000 0.479 368 A N 1.111 123.843 122.820 -0.145 0.000 1.832 368 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 368 A C 2.165 179.666 177.584 -0.137 0.000 1.200 368 A CA 1.999 53.967 52.037 -0.115 0.000 0.610 368 A CB -0.845 18.088 19.000 -0.113 0.000 0.842 368 A HN 0.530 nan 8.150 nan 0.000 0.444 369 L N -0.286 120.846 121.223 -0.153 0.000 2.010 369 L HA -0.350 3.990 4.340 -0.000 0.000 0.219 369 L C 2.647 179.381 176.870 -0.227 0.000 1.077 369 L CA 2.259 56.990 54.840 -0.183 0.000 0.773 369 L CB -0.575 41.427 42.059 -0.094 0.000 0.892 369 L HN 0.413 nan 8.230 nan 0.000 0.436 370 K N -0.424 119.855 120.400 -0.201 0.000 2.001 370 K HA -0.299 4.021 4.320 -0.000 0.000 0.223 370 K C 2.158 178.775 176.600 0.030 0.000 1.055 370 K CA 1.897 58.099 56.287 -0.142 0.000 0.965 370 K CB -0.553 31.843 32.500 -0.174 0.000 0.730 370 K HN 0.376 nan 8.250 nan 0.000 0.449 371 A N 1.330 124.207 122.820 0.095 0.000 1.927 371 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 371 A C 2.194 179.734 177.584 -0.073 0.000 1.185 371 A CA 1.797 53.847 52.037 0.022 0.000 0.639 371 A CB -0.785 18.179 19.000 -0.061 0.000 0.820 371 A HN 0.292 nan 8.150 nan 0.000 0.451 372 I N -0.307 120.174 120.570 -0.149 0.000 2.163 372 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 372 I C 2.353 178.365 176.117 -0.175 0.000 1.085 372 I CA 1.551 62.711 61.300 -0.233 0.000 1.347 372 I CB -0.327 37.482 38.000 -0.319 0.000 1.044 372 I HN 0.362 nan 8.210 nan 0.000 0.408 373 I N 0.140 120.602 120.570 -0.179 0.000 2.118 373 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 373 I C 2.590 178.665 176.117 -0.070 0.000 1.070 373 I CA 1.577 62.774 61.300 -0.172 0.000 1.327 373 I CB -0.509 37.329 38.000 -0.269 0.000 1.034 373 I HN 0.264 nan 8.210 nan 0.000 0.405 374 L N 1.011 122.234 121.223 -0.000 0.000 2.017 374 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 374 L C 1.401 178.304 176.870 0.055 0.000 1.073 374 L CA 1.694 56.571 54.840 0.063 0.000 0.745 374 L CB -0.316 41.811 42.059 0.114 0.000 0.894 374 L HN 0.119 nan 8.230 nan 0.000 0.432 375 L N 1.741 122.971 121.223 0.012 0.000 2.416 375 L HA 0.106 4.446 4.340 -0.000 0.000 0.243 375 L C -0.298 176.570 176.870 -0.004 0.000 1.373 375 L CA -0.148 54.705 54.840 0.022 0.000 1.227 375 L CB -1.302 40.746 42.059 -0.018 0.000 1.428 375 L HN 0.337 nan 8.230 nan 0.000 0.425 376 N N 1.370 120.084 118.700 0.023 0.000 2.424 376 N HA 0.319 5.059 4.740 -0.000 0.000 0.271 376 N C -1.985 173.544 175.510 0.031 0.000 0.985 376 N CA -1.866 51.194 53.050 0.017 0.000 0.921 376 N CB 1.801 40.292 38.487 0.006 0.000 1.149 376 N HN -0.098 nan 8.380 nan 0.000 0.492 377 P HA 0.077 nan 4.420 nan 0.000 0.227 377 P C 0.076 177.391 177.300 0.024 0.000 1.161 377 P CA 0.591 63.709 63.100 0.030 0.000 0.788 377 P CB 0.424 32.147 31.700 0.040 0.000 0.822 378 D N -0.589 119.825 120.400 0.023 0.000 2.312 378 D HA -0.027 4.613 4.640 -0.000 0.000 0.211 378 D C 0.422 176.728 176.300 0.009 0.000 0.964 378 D CA 0.435 54.444 54.000 0.014 0.000 0.877 378 D CB -0.197 40.610 40.800 0.013 0.000 0.924 378 D HN -0.001 nan 8.370 nan 0.000 0.515 379 V N 2.043 121.965 119.914 0.014 0.000 2.539 379 V HA -0.149 3.971 4.120 -0.000 0.000 0.300 379 V C 0.872 176.972 176.094 0.010 0.000 1.019 379 V CA 0.158 62.467 62.300 0.014 0.000 1.160 379 V CB 0.049 31.890 31.823 0.029 0.000 0.901 379 V HN 0.022 nan 8.190 nan 0.000 0.481 380 K N 4.365 124.767 120.400 0.004 0.000 2.485 380 K HA 0.334 4.654 4.320 -0.000 0.000 0.277 380 K C 1.175 177.776 176.600 0.002 0.000 0.990 380 K CA 0.936 57.224 56.287 0.000 0.000 0.994 380 K CB 0.216 32.713 32.500 -0.005 0.000 0.906 380 K HN 1.027 nan 8.250 nan 0.000 0.488 381 G N 2.907 111.707 108.800 -0.001 0.000 2.157 381 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 381 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 381 G C -0.028 174.870 174.900 -0.003 0.000 0.979 381 G CA 0.040 45.138 45.100 -0.002 0.000 0.650 381 G HN 0.534 nan 8.290 nan 0.000 0.529 382 L N 1.119 122.341 121.223 -0.002 0.000 2.530 382 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 382 L C 2.125 178.988 176.870 -0.012 0.000 1.141 382 L CA -0.257 54.580 54.840 -0.006 0.000 0.905 382 L CB 0.708 42.766 42.059 -0.003 0.000 1.202 382 L HN 0.064 nan 8.230 nan 0.000 0.473 383 K N 3.350 123.740 120.400 -0.017 0.000 2.144 383 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 383 K C 0.093 176.681 176.600 -0.020 0.000 1.047 383 K CA 1.730 58.005 56.287 -0.020 0.000 0.927 383 K CB -0.059 32.425 32.500 -0.025 0.000 0.716 383 K HN 0.834 nan 8.250 nan 0.000 0.454 384 N N -0.994 117.692 118.700 -0.023 0.000 2.710 384 N HA 0.150 4.890 4.740 -0.000 0.000 0.244 384 N C 0.095 175.594 175.510 -0.019 0.000 1.321 384 N CA -0.377 52.660 53.050 -0.022 0.000 0.758 384 N CB 1.172 39.642 38.487 -0.028 0.000 1.284 384 N HN -0.087 nan 8.380 nan 0.000 0.530 385 R N 0.749 121.243 120.500 -0.010 0.000 2.134 385 R HA -0.259 4.081 4.340 -0.000 0.000 0.248 385 R C 1.455 177.754 176.300 -0.001 0.000 1.143 385 R CA 1.807 57.905 56.100 -0.003 0.000 0.957 385 R CB 0.053 30.354 30.300 0.002 0.000 0.867 385 R HN 0.608 nan 8.270 nan 0.000 0.441 386 Q N 0.180 119.978 119.800 -0.004 0.000 2.224 386 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 386 Q C 1.555 177.548 176.000 -0.011 0.000 0.970 386 Q CA 1.264 57.065 55.803 -0.003 0.000 0.865 386 Q CB 0.108 28.843 28.738 -0.005 0.000 0.922 386 Q HN 0.509 nan 8.270 nan 0.000 0.445 387 E N -0.688 119.498 120.200 -0.022 0.000 2.265 387 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 387 E C 1.785 178.367 176.600 -0.031 0.000 0.996 387 E CA 0.867 57.245 56.400 -0.037 0.000 0.832 387 E CB 0.353 30.025 29.700 -0.048 0.000 0.756 387 E HN 0.189 nan 8.360 nan 0.000 0.491 388 V N 0.569 120.475 119.914 -0.013 0.000 2.575 388 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 388 V C 1.821 177.925 176.094 0.018 0.000 1.045 388 V CA 0.981 63.283 62.300 0.004 0.000 1.065 388 V CB -0.259 31.572 31.823 0.014 0.000 0.717 388 V HN 0.141 nan 8.190 nan 0.000 0.467 389 E N 0.505 120.720 120.200 0.025 0.000 2.147 389 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 389 E C 2.206 178.838 176.600 0.053 0.000 1.005 389 E CA 1.667 58.097 56.400 0.050 0.000 0.810 389 E CB -0.249 29.478 29.700 0.045 0.000 0.736 389 E HN 0.463 nan 8.360 nan 0.000 0.460 390 V N 1.296 121.222 119.914 0.022 0.000 2.270 390 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 390 V C 2.331 178.436 176.094 0.018 0.000 1.043 390 V CA 1.526 63.834 62.300 0.012 0.000 1.014 390 V CB -0.467 31.338 31.823 -0.030 0.000 0.645 390 V HN 0.263 nan 8.190 nan 0.000 0.447 391 L N -0.276 120.951 121.223 0.006 0.000 2.081 391 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 391 L C 2.717 179.585 176.870 -0.003 0.000 1.080 391 L CA 2.024 56.877 54.840 0.020 0.000 0.754 391 L CB -0.562 41.521 42.059 0.040 0.000 0.893 391 L HN 0.319 nan 8.230 nan 0.000 0.433 392 R N 0.514 121.008 120.500 -0.010 0.000 2.057 392 R HA -0.155 4.185 4.340 -0.000 0.000 0.229 392 R C 2.145 178.415 176.300 -0.049 0.000 1.136 392 R CA 1.510 57.552 56.100 -0.097 0.000 0.952 392 R CB -0.129 30.142 30.300 -0.050 0.000 0.848 392 R HN 0.333 nan 8.270 nan 0.000 0.430 393 E N 0.426 120.723 120.200 0.162 0.000 2.130 393 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 393 E C 1.879 178.598 176.600 0.197 0.000 0.998 393 E CA 1.490 58.076 56.400 0.309 0.000 0.806 393 E CB -0.058 29.766 29.700 0.207 0.000 0.738 393 E HN 0.147 nan 8.360 nan 0.000 0.459 394 K N 0.857 121.315 120.400 0.096 0.000 2.032 394 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 394 K C 1.975 178.617 176.600 0.069 0.000 1.048 394 K CA 1.447 57.780 56.287 0.076 0.000 0.927 394 K CB -0.122 32.412 32.500 0.056 0.000 0.712 394 K HN -0.011 nan 8.250 nan 0.000 0.441 395 M N -0.247 119.353 119.600 -0.000 0.000 2.149 395 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 395 M C 1.980 178.290 176.300 0.017 0.000 1.064 395 M CA 1.422 56.691 55.300 -0.052 0.000 1.102 395 M CB -0.936 31.554 32.600 -0.184 0.000 1.369 395 M HN 0.081 nan 8.290 nan 0.000 0.408 396 F N 0.164 120.182 119.950 0.114 0.000 2.202 396 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 396 F C 2.109 178.024 175.800 0.191 0.000 1.082 396 F CA 0.913 59.040 58.000 0.211 0.000 1.313 396 F CB -0.776 38.343 39.000 0.198 0.000 1.024 396 F HN 0.043 nan 8.300 nan 0.000 0.495 397 L N -0.564 120.824 121.223 0.274 0.000 1.982 397 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 397 L C 2.668 179.614 176.870 0.126 0.000 1.078 397 L CA 1.344 56.268 54.840 0.140 0.000 0.749 397 L CB -1.774 40.344 42.059 0.099 0.000 0.894 397 L HN 0.180 nan 8.230 nan 0.000 0.436 398 C N -0.071 119.300 119.300 0.117 0.000 2.382 398 C HA -0.239 4.221 4.460 -0.000 0.000 0.274 398 C C 2.769 177.857 174.990 0.164 0.000 1.180 398 C CA 0.862 59.949 59.018 0.116 0.000 1.799 398 C CB -1.486 26.305 27.740 0.085 0.000 2.094 398 C HN 0.589 nan 8.230 nan 0.000 0.468 399 L N 1.736 123.074 121.223 0.192 0.000 2.027 399 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 399 L C 2.159 179.218 176.870 0.315 0.000 1.074 399 L CA 2.480 57.475 54.840 0.258 0.000 0.745 399 L CB -1.042 41.202 42.059 0.307 0.000 0.898 399 L HN 0.251 nan 8.230 nan 0.000 0.433 400 D N -0.563 119.962 120.400 0.209 0.000 2.123 400 D HA -0.261 4.379 4.640 -0.000 0.000 0.196 400 D C 2.096 178.396 176.300 0.001 0.000 0.992 400 D CA 1.628 55.573 54.000 -0.091 0.000 0.833 400 D CB -0.016 40.509 40.800 -0.459 0.000 0.954 400 D HN 0.742 nan 8.370 nan 0.000 0.455 401 E N -1.164 119.066 120.200 0.050 0.000 2.046 401 E HA -0.234 4.115 4.350 -0.000 0.000 0.190 401 E C 2.229 178.877 176.600 0.081 0.000 0.982 401 E CA 0.646 57.071 56.400 0.042 0.000 0.800 401 E CB -1.007 28.718 29.700 0.043 0.000 0.756 401 E HN 0.467 nan 8.360 nan 0.000 0.449 402 Y N 1.613 121.941 120.300 0.048 0.000 2.193 402 Y HA -0.312 4.238 4.550 -0.000 0.000 0.285 402 Y C 2.237 178.176 175.900 0.066 0.000 1.166 402 Y CA 1.827 59.963 58.100 0.059 0.000 1.181 402 Y CB -0.252 38.254 38.460 0.076 0.000 0.976 402 Y HN 0.203 nan 8.280 nan 0.000 0.520 403 C N 0.058 119.537 119.300 0.298 0.000 2.446 403 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 403 C C 2.640 177.672 174.990 0.071 0.000 1.275 403 C CA 0.897 60.048 59.018 0.221 0.000 1.727 403 C CB -1.211 26.676 27.740 0.245 0.000 2.010 403 C HN 0.525 nan 8.230 nan 0.000 0.486 404 R N 0.893 121.414 120.500 0.035 0.000 2.113 404 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 404 R C 2.525 178.800 176.300 -0.041 0.000 1.129 404 R CA 1.635 57.730 56.100 -0.008 0.000 0.915 404 R CB -0.436 29.851 30.300 -0.021 0.000 0.837 404 R HN 0.558 nan 8.270 nan 0.000 0.430 405 R N 0.207 120.661 120.500 -0.077 0.000 2.132 405 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 405 R C 2.339 178.545 176.300 -0.157 0.000 1.125 405 R CA 2.183 58.211 56.100 -0.121 0.000 0.914 405 R CB -0.512 29.691 30.300 -0.161 0.000 0.845 405 R HN 0.176 nan 8.270 nan 0.000 0.431 406 S N -0.022 115.505 115.700 -0.288 0.000 2.561 406 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 406 S C 0.606 175.153 174.600 -0.089 0.000 0.977 406 S CA 0.726 58.767 58.200 -0.265 0.000 0.926 406 S CB 0.148 62.995 63.200 -0.587 0.000 0.769 406 S HN 0.285 nan 8.310 nan 0.000 0.533 407 R N -0.675 119.805 120.500 -0.033 0.000 2.490 407 R HA 0.224 4.564 4.340 -0.000 0.000 0.410 407 R C 0.974 177.291 176.300 0.027 0.000 0.876 407 R CA 0.044 56.158 56.100 0.023 0.000 1.061 407 R CB -0.501 29.845 30.300 0.077 0.000 1.553 407 R HN 0.106 nan 8.270 nan 0.000 0.593 408 S N 0.727 116.431 115.700 0.006 0.000 2.481 408 S HA -0.193 4.277 4.470 -0.000 0.000 0.253 408 S C 1.706 176.316 174.600 0.017 0.000 0.998 408 S CA 1.951 60.157 58.200 0.009 0.000 0.972 408 S CB -0.056 63.141 63.200 -0.006 0.000 0.751 408 S HN 0.555 nan 8.310 nan 0.000 0.515 409 S N 0.044 115.756 115.700 0.020 0.000 2.603 409 S HA 0.145 4.615 4.470 -0.000 0.000 0.220 409 S C 0.152 174.771 174.600 0.032 0.000 0.967 409 S CA -0.173 58.040 58.200 0.022 0.000 0.920 409 S CB -0.079 63.133 63.200 0.019 0.000 0.773 409 S HN 0.388 nan 8.310 nan 0.000 0.529 410 E N 2.867 123.094 120.200 0.044 0.000 1.996 410 E HA 0.195 4.545 4.350 -0.000 0.000 0.280 410 E C -0.432 176.203 176.600 0.060 0.000 1.092 410 E CA -0.105 56.329 56.400 0.057 0.000 0.862 410 E CB 0.526 30.273 29.700 0.078 0.000 1.066 410 E HN 0.377 nan 8.360 nan 0.000 0.396 411 E N 1.522 121.752 120.200 0.050 0.000 1.944 411 E HA 0.152 4.502 4.350 -0.000 0.000 0.272 411 E C 0.505 177.142 176.600 0.062 0.000 1.195 411 E CA -0.069 56.360 56.400 0.049 0.000 0.926 411 E CB -0.076 29.646 29.700 0.036 0.000 1.051 411 E HN 0.764 nan 8.360 nan 0.000 0.404 412 G N 5.095 113.945 108.800 0.083 0.000 2.142 412 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 412 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 412 G C 0.898 175.870 174.900 0.120 0.000 1.015 412 G CA 0.390 45.552 45.100 0.103 0.000 0.716 412 G HN 0.593 nan 8.290 nan 0.000 0.508 413 R N -0.823 119.762 120.500 0.142 0.000 2.062 413 R HA 0.045 4.385 4.340 -0.000 0.000 0.229 413 R C 2.247 178.656 176.300 0.181 0.000 1.128 413 R CA 1.629 57.817 56.100 0.146 0.000 0.960 413 R CB -0.328 30.065 30.300 0.155 0.000 0.855 413 R HN 0.515 nan 8.270 nan 0.000 0.432 414 F N 1.276 121.270 119.950 0.073 0.000 2.147 414 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 414 F C 1.968 177.811 175.800 0.071 0.000 1.084 414 F CA 1.817 59.865 58.000 0.079 0.000 1.268 414 F CB -0.395 38.649 39.000 0.074 0.000 1.009 414 F HN 0.141 nan 8.300 nan 0.000 0.486 415 A N -0.177 122.684 122.820 0.068 0.000 1.930 415 A HA 0.183 4.503 4.320 -0.000 0.000 0.215 415 A C 2.357 179.915 177.584 -0.043 0.000 1.176 415 A CA 1.100 53.112 52.037 -0.041 0.000 0.632 415 A CB -1.402 17.628 19.000 0.050 0.000 0.819 415 A HN 0.444 nan 8.150 nan 0.000 0.445 416 A N -0.147 122.681 122.820 0.012 0.000 1.972 416 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 416 A C 2.110 179.699 177.584 0.007 0.000 1.169 416 A CA 1.361 53.410 52.037 0.019 0.000 0.635 416 A CB -0.499 18.529 19.000 0.046 0.000 0.810 416 A HN 0.468 nan 8.150 nan 0.000 0.446 417 L N -0.999 120.219 121.223 -0.008 0.000 2.068 417 L HA -0.048 4.292 4.340 -0.000 0.000 0.204 417 L C 2.262 179.090 176.870 -0.070 0.000 1.076 417 L CA 0.790 55.624 54.840 -0.010 0.000 0.753 417 L CB -0.486 41.571 42.059 -0.003 0.000 0.910 417 L HN 0.315 nan 8.230 nan 0.000 0.439 418 L N -0.365 120.762 121.223 -0.160 0.000 2.465 418 L HA -0.144 4.196 4.340 -0.000 0.000 0.224 418 L C 1.876 178.681 176.870 -0.107 0.000 1.145 418 L CA 0.183 54.919 54.840 -0.172 0.000 0.834 418 L CB -0.063 41.828 42.059 -0.281 0.000 0.944 418 L HN 0.253 nan 8.230 nan 0.000 0.451 419 L N -0.592 120.587 121.223 -0.073 0.000 2.591 419 L HA 0.063 4.403 4.340 -0.000 0.000 0.228 419 L C 2.160 179.011 176.870 -0.033 0.000 1.133 419 L CA 0.795 55.608 54.840 -0.045 0.000 0.880 419 L CB -0.517 41.527 42.059 -0.025 0.000 1.033 419 L HN 0.056 nan 8.230 nan 0.000 0.450 420 R N -1.510 118.969 120.500 -0.035 0.000 2.189 420 R HA 0.158 4.498 4.340 -0.000 0.000 0.203 420 R C 1.766 178.019 176.300 -0.079 0.000 1.012 420 R CA 0.328 56.419 56.100 -0.015 0.000 1.015 420 R CB -0.451 29.880 30.300 0.052 0.000 0.938 420 R HN 0.210 nan 8.270 nan 0.000 0.472 421 L N 1.120 122.267 121.223 -0.127 0.000 2.081 421 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 421 L C -0.699 176.099 176.870 -0.120 0.000 1.080 421 L CA 2.016 56.754 54.840 -0.170 0.000 0.754 421 L CB -1.984 39.983 42.059 -0.154 0.000 0.893 421 L HN 0.066 nan 8.230 nan 0.000 0.433 422 P HA 0.020 nan 4.420 nan 0.000 0.215 422 P C 1.710 178.977 177.300 -0.055 0.000 1.160 422 P CA 1.474 64.538 63.100 -0.060 0.000 0.869 422 P CB -0.025 31.649 31.700 -0.043 0.000 0.782 423 A N -0.173 122.622 122.820 -0.043 0.000 1.958 423 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 423 A C 2.130 179.690 177.584 -0.040 0.000 1.178 423 A CA 1.831 53.850 52.037 -0.030 0.000 0.642 423 A CB -1.721 17.273 19.000 -0.010 0.000 0.816 423 A HN 0.181 nan 8.150 nan 0.000 0.453 424 L N -0.527 120.658 121.223 -0.063 0.000 2.072 424 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 424 L C 2.353 179.166 176.870 -0.095 0.000 1.079 424 L CA 2.411 57.201 54.840 -0.083 0.000 0.752 424 L CB -0.656 41.304 42.059 -0.164 0.000 0.906 424 L HN 0.398 nan 8.230 nan 0.000 0.436 425 R N -0.339 120.103 120.500 -0.096 0.000 2.091 425 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 425 R C 2.183 178.446 176.300 -0.062 0.000 1.136 425 R CA 2.106 58.157 56.100 -0.082 0.000 0.959 425 R CB -1.032 29.225 30.300 -0.072 0.000 0.856 425 R HN 0.446 nan 8.270 nan 0.000 0.437 426 S N 0.141 115.808 115.700 -0.055 0.000 2.356 426 S HA -0.053 4.417 4.470 -0.000 0.000 0.223 426 S C 1.898 176.463 174.600 -0.059 0.000 1.032 426 S CA 1.513 59.684 58.200 -0.047 0.000 1.005 426 S CB -0.291 62.886 63.200 -0.039 0.000 0.867 426 S HN 0.327 nan 8.310 nan 0.000 0.449 427 I N 1.930 122.461 120.570 -0.064 0.000 2.179 427 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 427 I C 2.745 178.797 176.117 -0.109 0.000 1.088 427 I CA 1.448 62.701 61.300 -0.077 0.000 1.357 427 I CB -0.607 37.355 38.000 -0.063 0.000 1.051 427 I HN 0.372 nan 8.210 nan 0.000 0.409 428 S N 1.156 116.788 115.700 -0.113 0.000 2.370 428 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 428 S C 2.022 176.568 174.600 -0.090 0.000 1.033 428 S CA 0.932 59.034 58.200 -0.163 0.000 1.011 428 S CB -0.819 62.288 63.200 -0.155 0.000 0.852 428 S HN 0.246 nan 8.310 nan 0.000 0.457 429 L N 1.702 122.913 121.223 -0.020 0.000 2.079 429 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 429 L C 2.679 179.548 176.870 -0.002 0.000 1.081 429 L CA 1.651 56.516 54.840 0.041 0.000 0.752 429 L CB -0.735 41.324 42.059 -0.000 0.000 0.896 429 L HN 0.313 nan 8.230 nan 0.000 0.433 430 K N -0.951 119.395 120.400 -0.090 0.000 2.062 430 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 430 K C 2.163 178.594 176.600 -0.281 0.000 1.051 430 K CA 1.344 57.522 56.287 -0.182 0.000 0.941 430 K CB -0.063 32.316 32.500 -0.201 0.000 0.719 430 K HN 0.482 nan 8.250 nan 0.000 0.440 431 S N -0.033 115.516 115.700 -0.251 0.000 2.500 431 S HA -0.101 4.369 4.470 -0.000 0.000 0.239 431 S C 1.764 176.174 174.600 -0.316 0.000 0.989 431 S CA 0.671 58.708 58.200 -0.273 0.000 0.951 431 S CB -0.367 62.674 63.200 -0.265 0.000 0.759 431 S HN 0.121 nan 8.310 nan 0.000 0.523 432 F N 2.116 121.911 119.950 -0.258 0.000 2.187 432 F HA 0.200 4.727 4.527 -0.000 0.000 0.295 432 F C 2.462 178.074 175.800 -0.313 0.000 1.091 432 F CA 0.670 58.431 58.000 -0.399 0.000 1.308 432 F CB -0.521 38.240 39.000 -0.398 0.000 1.030 432 F HN 0.245 nan 8.300 nan 0.000 0.487 433 E N -0.618 119.616 120.200 0.056 0.000 2.021 433 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 433 E C 2.035 178.755 176.600 0.200 0.000 1.015 433 E CA 2.047 58.523 56.400 0.127 0.000 0.824 433 E CB -0.622 29.091 29.700 0.022 0.000 0.762 433 E HN 0.580 nan 8.360 nan 0.000 0.454 434 H N 0.425 119.528 119.070 0.055 0.000 2.319 434 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 434 H C 2.426 177.887 175.328 0.222 0.000 1.097 434 H CA 0.985 57.098 56.048 0.109 0.000 1.285 434 H CB -0.104 29.735 29.762 0.129 0.000 1.368 434 H HN 0.086 nan 8.280 nan 0.000 0.495 435 L N -0.179 121.189 121.223 0.242 0.000 2.042 435 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 435 L C 2.196 179.240 176.870 0.289 0.000 1.076 435 L CA 1.188 56.154 54.840 0.210 0.000 0.749 435 L CB -0.391 41.647 42.059 -0.036 0.000 0.893 435 L HN 0.296 nan 8.230 nan 0.000 0.432 436 F N -1.611 118.479 119.950 0.233 0.000 2.186 436 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 436 F C 2.367 178.139 175.800 -0.046 0.000 1.090 436 F CA 0.461 58.515 58.000 0.090 0.000 1.307 436 F CB -0.206 38.847 39.000 0.087 0.000 1.019 436 F HN 0.012 nan 8.300 nan 0.000 0.489 437 F N -0.059 119.905 119.950 0.023 0.000 2.307 437 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 437 F C 1.039 176.666 175.800 -0.289 0.000 1.076 437 F CA 1.382 59.238 58.000 -0.241 0.000 1.383 437 F CB -0.392 38.320 39.000 -0.480 0.000 1.055 437 F HN -0.152 nan 8.300 nan 0.000 0.526 438 F N -0.441 119.635 119.950 0.211 0.000 2.668 438 F HA 0.230 4.757 4.527 -0.000 0.000 0.301 438 F C 0.844 176.805 175.800 0.269 0.000 1.106 438 F CA -0.521 57.597 58.000 0.197 0.000 1.289 438 F CB -1.194 37.936 39.000 0.217 0.000 1.006 438 F HN 0.053 nan 8.300 nan 0.000 0.535 439 H N -1.036 118.205 119.070 0.286 0.000 2.845 439 H HA -0.204 4.352 4.556 -0.000 0.000 0.296 439 H C 1.513 177.014 175.328 0.288 0.000 1.116 439 H CA 0.402 56.604 56.048 0.257 0.000 1.162 439 H CB -1.100 28.751 29.762 0.148 0.000 1.338 439 H HN 0.236 nan 8.280 nan 0.000 0.370 440 L N 0.205 121.663 121.223 0.392 0.000 2.201 440 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 440 L C 1.293 178.359 176.870 0.327 0.000 1.105 440 L CA 1.141 56.175 54.840 0.324 0.000 0.775 440 L CB 0.096 42.334 42.059 0.298 0.000 0.913 440 L HN 0.031 nan 8.230 nan 0.000 0.440 441 V N -0.300 119.861 119.914 0.411 0.000 2.546 441 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 441 V C 0.974 177.315 176.094 0.412 0.000 1.050 441 V CA -0.404 62.176 62.300 0.468 0.000 0.981 441 V CB 1.007 33.217 31.823 0.645 0.000 0.990 441 V HN 0.200 nan 8.190 nan 0.000 0.474 442 A N 2.230 125.260 122.820 0.349 0.000 2.916 442 A HA 0.133 4.453 4.320 -0.000 0.000 0.254 442 A C 1.446 179.155 177.584 0.208 0.000 1.544 442 A CA 0.091 52.284 52.037 0.259 0.000 1.224 442 A CB -0.996 18.174 19.000 0.283 0.000 1.012 442 A HN 1.035 nan 8.150 nan 0.000 0.636 443 D N 1.073 121.648 120.400 0.292 0.000 2.984 443 D HA -0.264 4.376 4.640 -0.000 0.000 0.266 443 D C 1.625 177.981 176.300 0.094 0.000 1.083 443 D CA 2.855 57.003 54.000 0.246 0.000 0.985 443 D CB -0.384 40.499 40.800 0.138 0.000 1.137 443 D HN 0.348 nan 8.370 nan 0.000 0.495 444 T N -1.117 113.453 114.554 0.026 0.000 2.977 444 T HA -0.080 4.270 4.350 -0.000 0.000 0.271 444 T C 1.621 176.251 174.700 -0.117 0.000 1.105 444 T CA 1.563 63.642 62.100 -0.034 0.000 1.116 444 T CB -0.326 68.525 68.868 -0.030 0.000 0.878 444 T HN 0.360 nan 8.240 nan 0.000 0.509 445 S N -0.214 115.378 115.700 -0.180 0.000 2.540 445 S HA 0.276 4.746 4.470 -0.000 0.000 0.218 445 S C 1.721 175.741 174.600 -0.966 0.000 0.977 445 S CA -0.334 57.579 58.200 -0.480 0.000 0.918 445 S CB -0.368 62.605 63.200 -0.377 0.000 0.806 445 S HN 0.409 nan 8.310 nan 0.000 0.496 446 I N 2.111 122.368 120.570 -0.522 0.000 2.233 446 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 446 I C 2.997 178.879 176.117 -0.393 0.000 1.093 446 I CA 1.050 62.049 61.300 -0.500 0.000 1.380 446 I CB -0.630 37.353 38.000 -0.028 0.000 1.067 446 I HN 0.396 nan 8.210 nan 0.000 0.413 447 A N 1.268 123.959 122.820 -0.215 0.000 1.884 447 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 447 A C 2.445 179.906 177.584 -0.205 0.000 1.197 447 A CA 2.371 54.332 52.037 -0.126 0.000 0.637 447 A CB -1.693 17.258 19.000 -0.082 0.000 0.827 447 A HN 0.471 nan 8.150 nan 0.000 0.450 448 G N -1.290 107.319 108.800 -0.319 0.000 2.553 448 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 448 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 448 G C 1.502 176.225 174.900 -0.295 0.000 1.195 448 G CA 1.335 46.261 45.100 -0.291 0.000 0.779 448 G HN 0.689 nan 8.290 nan 0.000 0.577 449 Y N 0.526 120.536 120.300 -0.482 0.000 2.128 449 Y HA -0.128 4.422 4.550 -0.000 0.000 0.284 449 Y C 2.892 178.355 175.900 -0.728 0.000 1.154 449 Y CA 0.517 57.989 58.100 -1.047 0.000 1.149 449 Y CB -0.349 37.243 38.460 -1.445 0.000 0.976 449 Y HN 0.127 nan 8.280 nan 0.000 0.505 450 I N -0.062 120.380 120.570 -0.212 0.000 2.099 450 I HA -0.351 3.819 4.170 -0.000 0.000 0.239 450 I C 2.788 178.886 176.117 -0.032 0.000 1.066 450 I CA 1.331 62.630 61.300 -0.002 0.000 1.324 450 I CB -0.501 37.549 38.000 0.084 0.000 1.037 450 I HN 0.232 nan 8.210 nan 0.000 0.401 451 R N 1.467 121.932 120.500 -0.058 0.000 2.147 451 R HA -0.281 4.059 4.340 -0.000 0.000 0.225 451 R C 1.905 178.196 176.300 -0.015 0.000 1.120 451 R CA 2.791 58.876 56.100 -0.025 0.000 0.891 451 R CB -1.132 29.145 30.300 -0.040 0.000 0.822 451 R HN 0.268 nan 8.270 nan 0.000 0.433 452 D N -0.363 120.018 120.400 -0.030 0.000 2.268 452 D HA -0.237 4.403 4.640 -0.000 0.000 0.189 452 D C 1.748 178.101 176.300 0.089 0.000 1.010 452 D CA 2.923 56.955 54.000 0.053 0.000 0.862 452 D CB -0.337 40.539 40.800 0.126 0.000 0.943 452 D HN 0.511 nan 8.370 nan 0.000 0.451 453 A N -0.348 122.463 122.820 -0.014 0.000 2.019 453 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 453 A C 2.169 179.821 177.584 0.113 0.000 1.164 453 A CA 0.746 52.849 52.037 0.110 0.000 0.644 453 A CB -0.623 18.396 19.000 0.031 0.000 0.805 453 A HN 0.397 nan 8.150 nan 0.000 0.449 454 L N -0.442 120.830 121.223 0.082 0.000 2.737 454 L HA 0.024 4.364 4.340 -0.000 0.000 0.246 454 L C 1.046 177.966 176.870 0.084 0.000 1.153 454 L CA 0.028 54.926 54.840 0.097 0.000 0.920 454 L CB -0.335 41.783 42.059 0.098 0.000 1.090 454 L HN 0.230 nan 8.230 nan 0.000 0.430 455 R N 0.000 120.552 120.500 0.087 0.000 2.786 455 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 455 R CA 0.000 56.145 56.100 0.074 0.000 0.921 455 R CB 0.000 30.341 30.300 0.068 0.000 0.687 455 R HN 0.000 nan 8.270 nan 0.000 0.535