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 1ft8_1_D DATA FIRST_RESID 204 DATA SEQUENCE LKPEQVEQLK LIMSKRYDGS QQVLDLKGLR SDPDLVAQNI DVVLNRRSCM DATA SEQUENCE AATLRIIEEN IPELLSLNLS NNRLYRLDDM SSIVQKAPNL KILNLSGNEL DATA SEQUENCE KSERELDKIK GLKLEELWLD GNSLCDTFRD QSTYISAIRE RFPKLLRLDG DATA SEQUENCE HELPPPIAFD VE 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 204 L HA 0.000 nan 4.340 nan 0.000 0.249 204 L C 0.000 176.871 176.870 0.001 0.000 1.165 204 L CA 0.000 54.841 54.840 0.002 0.000 0.813 204 L CB 0.000 42.060 42.059 0.001 0.000 0.961 205 K N 2.055 122.455 120.400 0.001 0.000 2.355 205 K HA 0.192 4.512 4.320 0.000 0.000 0.270 205 K C -1.537 175.063 176.600 -0.001 0.000 1.003 205 K CA -1.175 55.112 56.287 0.001 0.000 0.957 205 K CB 0.439 32.940 32.500 0.001 0.000 0.939 205 K HN -0.012 nan 8.250 nan 0.000 0.482 206 P HA -0.310 nan 4.420 nan 0.000 0.210 206 P C 0.636 177.935 177.300 -0.002 0.000 1.151 206 P CA 1.868 64.967 63.100 -0.002 0.000 0.949 206 P CB 0.107 31.806 31.700 -0.002 0.000 0.786 207 E N 0.143 120.342 120.200 -0.001 0.000 2.233 207 E HA -0.262 4.088 4.350 0.000 0.000 0.199 207 E C 1.831 178.431 176.600 -0.001 0.000 1.004 207 E CA 1.676 58.076 56.400 -0.001 0.000 0.819 207 E CB -1.589 28.111 29.700 -0.001 0.000 0.738 207 E HN 0.447 nan 8.360 nan 0.000 0.478 208 Q N 0.449 120.249 119.800 -0.001 0.000 2.046 208 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 208 Q C 2.346 178.346 176.000 -0.001 0.000 0.975 208 Q CA 1.566 57.369 55.803 -0.000 0.000 0.836 208 Q CB -0.179 28.560 28.738 0.001 0.000 0.896 208 Q HN 0.248 nan 8.270 nan 0.000 0.428 209 V N 1.250 121.163 119.914 -0.002 0.000 2.594 209 V HA -0.229 3.891 4.120 0.000 0.000 0.253 209 V C 1.736 177.826 176.094 -0.006 0.000 1.069 209 V CA 1.722 64.020 62.300 -0.004 0.000 1.082 209 V CB -0.417 31.403 31.823 -0.005 0.000 0.680 209 V HN 0.277 nan 8.190 nan 0.000 0.469 210 E N 0.632 120.830 120.200 -0.004 0.000 2.028 210 E HA -0.235 4.115 4.350 0.000 0.000 0.191 210 E C 2.373 178.971 176.600 -0.004 0.000 0.988 210 E CA 1.648 58.045 56.400 -0.005 0.000 0.799 210 E CB -0.394 29.304 29.700 -0.003 0.000 0.755 210 E HN 0.862 nan 8.360 nan 0.000 0.447 211 Q N 0.327 120.126 119.800 -0.002 0.000 2.119 211 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 211 Q C 2.193 178.192 176.000 -0.001 0.000 0.972 211 Q CA 1.292 57.095 55.803 -0.001 0.000 0.847 211 Q CB -0.502 28.236 28.738 0.000 0.000 0.903 211 Q HN 0.261 nan 8.270 nan 0.000 0.433 212 L N 1.460 122.682 121.223 -0.002 0.000 2.043 212 L HA -0.191 4.149 4.340 0.000 0.000 0.212 212 L C 2.431 179.298 176.870 -0.005 0.000 1.075 212 L CA 2.183 57.022 54.840 -0.003 0.000 0.752 212 L CB -0.560 41.496 42.059 -0.004 0.000 0.891 212 L HN 0.241 nan 8.230 nan 0.000 0.432 213 K N -1.073 119.322 120.400 -0.008 0.000 2.057 213 K HA -0.205 4.115 4.320 0.000 0.000 0.207 213 K C 2.134 178.730 176.600 -0.007 0.000 1.049 213 K CA 1.642 57.921 56.287 -0.013 0.000 0.931 213 K CB -0.285 32.206 32.500 -0.015 0.000 0.714 213 K HN 0.331 nan 8.250 nan 0.000 0.440 214 L N 1.691 122.912 121.223 -0.002 0.000 1.994 214 L HA -0.134 4.206 4.340 0.000 0.000 0.208 214 L C 1.956 178.830 176.870 0.008 0.000 1.071 214 L CA 1.560 56.402 54.840 0.003 0.000 0.745 214 L CB -0.491 41.570 42.059 0.003 0.000 0.892 214 L HN 0.215 nan 8.230 nan 0.000 0.431 215 I N -0.943 119.631 120.570 0.006 0.000 2.118 215 I HA -0.411 3.759 4.170 0.000 0.000 0.241 215 I C 2.590 178.715 176.117 0.015 0.000 1.070 215 I CA 2.091 63.396 61.300 0.009 0.000 1.327 215 I CB -0.380 37.623 38.000 0.005 0.000 1.034 215 I HN 0.297 nan 8.210 nan 0.000 0.405 216 M N 0.225 119.832 119.600 0.011 0.000 2.108 216 M HA -0.267 4.213 4.480 0.000 0.000 0.257 216 M C 2.583 178.908 176.300 0.042 0.000 1.071 216 M CA 2.427 57.737 55.300 0.016 0.000 1.093 216 M CB -0.621 31.976 32.600 -0.006 0.000 1.345 216 M HN 0.489 nan 8.290 nan 0.000 0.403 217 S N 1.147 116.867 115.700 0.034 0.000 2.368 217 S HA -0.193 4.277 4.470 0.000 0.000 0.225 217 S C 1.609 176.261 174.600 0.086 0.000 1.030 217 S CA 1.492 59.730 58.200 0.064 0.000 0.999 217 S CB -0.762 62.461 63.200 0.038 0.000 0.844 217 S HN 0.637 nan 8.310 nan 0.000 0.459 218 K N 1.026 121.456 120.400 0.051 0.000 2.589 218 K HA 0.109 4.429 4.320 0.000 0.000 0.192 218 K C 1.303 177.925 176.600 0.037 0.000 1.029 218 K CA 0.320 56.630 56.287 0.038 0.000 1.031 218 K CB -0.120 32.392 32.500 0.020 0.000 0.821 218 K HN 0.336 nan 8.250 nan 0.000 0.502 219 R N -0.141 120.395 120.500 0.061 0.000 2.572 219 R HA 0.097 4.437 4.340 0.000 0.000 0.370 219 R C -0.974 175.382 176.300 0.094 0.000 1.005 219 R CA -0.431 55.699 56.100 0.050 0.000 1.146 219 R CB 0.384 30.706 30.300 0.036 0.000 1.390 219 R HN 0.137 nan 8.270 nan 0.000 0.553 220 Y N 1.771 122.060 120.300 -0.019 0.000 2.335 220 Y HA 0.237 4.787 4.550 -0.000 0.000 0.339 220 Y C -0.684 175.206 175.900 -0.017 0.000 0.987 220 Y CA -1.992 56.097 58.100 -0.018 0.000 1.140 220 Y CB 1.078 39.529 38.460 -0.015 0.000 1.173 220 Y HN -0.087 nan 8.280 nan 0.000 0.486 221 D N 4.379 124.406 120.400 -0.622 0.000 2.456 221 D HA 0.228 4.868 4.640 0.000 0.000 0.219 221 D C 1.251 177.042 176.300 -0.848 0.000 1.126 221 D CA 0.284 53.957 54.000 -0.545 0.000 0.890 221 D CB 0.826 41.454 40.800 -0.286 0.000 1.025 221 D HN 0.858 nan 8.370 nan 0.000 0.511 222 G N 2.614 110.969 108.800 -0.742 0.000 2.469 222 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 222 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 222 G C 1.590 176.353 174.900 -0.227 0.000 1.150 222 G CA 1.296 46.122 45.100 -0.456 0.000 0.763 222 G HN 0.580 nan 8.290 nan 0.000 0.561 223 S N -0.254 115.338 115.700 -0.180 0.000 2.365 223 S HA -0.148 4.322 4.470 0.000 0.000 0.225 223 S C 1.823 176.370 174.600 -0.088 0.000 1.039 223 S CA 1.660 59.798 58.200 -0.103 0.000 1.033 223 S CB -0.162 62.986 63.200 -0.086 0.000 0.887 223 S HN 0.344 nan 8.310 nan 0.000 0.447 224 Q N 0.466 120.194 119.800 -0.120 0.000 2.155 224 Q HA 0.323 4.663 4.340 0.000 0.000 0.220 224 Q C -0.670 175.291 176.000 -0.065 0.000 0.819 224 Q CA -0.043 55.716 55.803 -0.074 0.000 1.032 224 Q CB 0.280 28.981 28.738 -0.061 0.000 1.151 224 Q HN 0.753 nan 8.270 nan 0.000 0.487 225 Q N -0.286 119.448 119.800 -0.111 0.000 2.439 225 Q HA -0.147 4.193 4.340 0.000 0.000 0.361 225 Q C -0.948 175.106 176.000 0.091 0.000 1.408 225 Q CA 0.377 56.209 55.803 0.048 0.000 1.052 225 Q CB -1.586 27.258 28.738 0.176 0.000 1.233 225 Q HN 0.040 nan 8.270 nan 0.000 0.347 226 V N 1.412 121.287 119.914 -0.066 0.000 2.443 226 V HA 0.499 4.619 4.120 0.000 0.000 0.293 226 V C -0.514 175.641 176.094 0.102 0.000 1.021 226 V CA -0.870 61.441 62.300 0.019 0.000 0.848 226 V CB 1.613 33.403 31.823 -0.054 0.000 0.998 226 V HN 0.392 nan 8.190 nan 0.000 0.424 227 L N 4.056 125.387 121.223 0.180 0.000 2.272 227 L HA 0.611 4.951 4.340 0.000 0.000 0.289 227 L C -0.321 176.582 176.870 0.056 0.000 1.032 227 L CA 0.193 55.140 54.840 0.180 0.000 0.810 227 L CB 1.255 43.400 42.059 0.144 0.000 1.205 227 L HN 0.767 nan 8.230 nan 0.000 0.422 228 D N 4.492 124.912 120.400 0.033 0.000 2.485 228 D HA 0.275 4.915 4.640 0.000 0.000 0.229 228 D C -0.025 176.269 176.300 -0.009 0.000 1.101 228 D CA -0.069 53.924 54.000 -0.012 0.000 0.906 228 D CB 0.430 41.213 40.800 -0.028 0.000 1.019 228 D HN 0.628 nan 8.370 nan 0.000 0.516 229 L N 3.346 124.561 121.223 -0.014 0.000 2.928 229 L HA 0.235 4.575 4.340 0.000 0.000 0.246 229 L C 0.891 177.750 176.870 -0.019 0.000 1.239 229 L CA -0.460 54.374 54.840 -0.010 0.000 1.035 229 L CB -0.240 41.816 42.059 -0.005 0.000 1.360 229 L HN 0.304 nan 8.230 nan 0.000 0.529 230 K N 0.996 121.377 120.400 -0.033 0.000 2.448 230 K HA 0.100 4.420 4.320 0.000 0.000 0.278 230 K C 1.248 177.834 176.600 -0.023 0.000 1.009 230 K CA 0.763 57.027 56.287 -0.038 0.000 0.995 230 K CB 0.612 33.075 32.500 -0.061 0.000 0.917 230 K HN 0.271 nan 8.250 nan 0.000 0.481 231 G N 4.148 112.939 108.800 -0.015 0.000 2.439 231 G HA2 -0.285 3.675 3.960 0.000 0.000 0.305 231 G HA3 -0.285 3.675 3.960 0.000 0.000 0.305 231 G C 0.619 175.517 174.900 -0.003 0.000 0.966 231 G CA 0.647 45.743 45.100 -0.006 0.000 0.890 231 G HN 0.714 nan 8.290 nan 0.000 0.513 232 L N -0.254 120.968 121.223 -0.002 0.000 2.123 232 L HA -0.185 4.155 4.340 0.000 0.000 0.217 232 L C 2.733 179.605 176.870 0.003 0.000 1.081 232 L CA 2.974 57.814 54.840 -0.000 0.000 0.772 232 L CB -0.356 41.704 42.059 0.002 0.000 0.890 232 L HN 0.500 nan 8.230 nan 0.000 0.437 233 R N -1.446 119.058 120.500 0.006 0.000 2.303 233 R HA -0.132 4.208 4.340 0.000 0.000 0.225 233 R C 2.167 178.470 176.300 0.005 0.000 1.114 233 R CA 1.193 57.298 56.100 0.008 0.000 1.007 233 R CB -0.010 30.297 30.300 0.012 0.000 0.861 233 R HN 0.715 nan 8.270 nan 0.000 0.471 234 S N -1.378 114.323 115.700 0.003 0.000 2.748 234 S HA -0.015 4.455 4.470 0.000 0.000 0.241 234 S C 1.435 176.035 174.600 -0.001 0.000 1.064 234 S CA 0.048 58.249 58.200 0.001 0.000 0.892 234 S CB -0.111 63.089 63.200 0.000 0.000 0.810 234 S HN 0.153 nan 8.310 nan 0.000 0.555 235 D N 3.067 123.465 120.400 -0.003 0.000 2.978 235 D HA -0.179 4.461 4.640 0.000 0.000 0.235 235 D C -1.151 175.147 176.300 -0.002 0.000 1.081 235 D CA 2.661 56.658 54.000 -0.004 0.000 0.925 235 D CB -1.709 39.087 40.800 -0.005 0.000 1.070 235 D HN 0.290 nan 8.370 nan 0.000 0.494 236 P HA -0.155 nan 4.420 nan 0.000 0.224 236 P C -0.777 176.523 177.300 0.000 0.000 1.138 236 P CA 1.317 64.417 63.100 0.001 0.000 0.791 236 P CB -0.228 31.473 31.700 0.002 0.000 0.750 237 D N -2.233 118.166 120.400 -0.001 0.000 3.205 237 D HA -0.197 4.443 4.640 0.000 0.000 0.227 237 D C 1.369 177.668 176.300 -0.000 0.000 1.171 237 D CA 0.429 54.428 54.000 -0.001 0.000 0.929 237 D CB -0.838 39.961 40.800 -0.002 0.000 0.900 237 D HN 0.036 nan 8.370 nan 0.000 0.404 238 L N 1.437 122.660 121.223 0.000 0.000 2.690 238 L HA -0.441 3.899 4.340 0.000 0.000 0.215 238 L C 2.458 179.329 176.870 0.001 0.000 1.357 238 L CA 3.410 58.250 54.840 0.001 0.000 0.785 238 L CB -1.675 40.384 42.059 0.000 0.000 1.103 238 L HN 0.496 nan 8.230 nan 0.000 0.411 239 V N -2.274 117.640 119.914 0.000 0.000 2.392 239 V HA -0.179 3.941 4.120 0.000 0.000 0.249 239 V C 2.723 178.818 176.094 0.001 0.000 1.059 239 V CA 2.504 64.805 62.300 0.001 0.000 1.051 239 V CB -1.884 29.939 31.823 0.000 0.000 0.658 239 V HN 0.665 nan 8.190 nan 0.000 0.455 240 A N 1.089 123.910 122.820 0.001 0.000 2.067 240 A HA -0.265 4.055 4.320 0.000 0.000 0.224 240 A C 1.436 179.021 177.584 0.001 0.000 1.172 240 A CA 2.339 54.377 52.037 0.001 0.000 0.662 240 A CB -0.858 18.143 19.000 0.001 0.000 0.814 240 A HN 1.809 nan 8.150 nan 0.000 0.468 241 Q N -0.598 119.203 119.800 0.002 0.000 2.418 241 Q HA -0.141 4.199 4.340 0.000 0.000 0.340 241 Q C -1.122 174.879 176.000 0.002 0.000 1.428 241 Q CA 0.852 56.657 55.803 0.002 0.000 0.874 241 Q CB -3.034 25.705 28.738 0.002 0.000 1.094 241 Q HN 0.638 nan 8.270 nan 0.000 0.334 242 N N 3.234 121.935 118.700 0.003 0.000 2.452 242 N HA 0.244 4.984 4.740 0.000 0.000 0.266 242 N C 0.606 176.118 175.510 0.004 0.000 1.209 242 N CA 0.015 53.066 53.050 0.003 0.000 0.929 242 N CB 0.496 38.985 38.487 0.003 0.000 1.063 242 N HN 0.599 nan 8.380 nan 0.000 0.472 243 I N 0.878 121.450 120.570 0.004 0.000 3.292 243 I HA -0.142 4.028 4.170 0.000 0.000 0.279 243 I C 0.599 176.719 176.117 0.006 0.000 1.268 243 I CA 0.361 61.663 61.300 0.005 0.000 1.342 243 I CB 0.335 38.338 38.000 0.004 0.000 1.366 243 I HN 0.268 nan 8.210 nan 0.000 0.615 244 D N 3.195 123.600 120.400 0.008 0.000 2.336 244 D HA 0.114 4.754 4.640 0.000 0.000 0.249 244 D C -0.092 176.214 176.300 0.010 0.000 1.213 244 D CA -0.029 53.976 54.000 0.010 0.000 0.870 244 D CB 1.195 42.002 40.800 0.012 0.000 1.076 244 D HN 0.065 nan 8.370 nan 0.000 0.483 245 V N 3.685 123.604 119.914 0.010 0.000 2.248 245 V HA -0.031 4.089 4.120 0.000 0.000 0.309 245 V C 0.579 176.681 176.094 0.013 0.000 1.722 245 V CA -0.283 62.023 62.300 0.009 0.000 1.693 245 V CB -0.245 31.581 31.823 0.006 0.000 1.470 245 V HN 0.284 nan 8.190 nan 0.000 0.518 246 V N 3.781 123.706 119.914 0.018 0.000 2.416 246 V HA -0.031 4.089 4.120 0.000 0.000 0.260 246 V C 1.592 177.702 176.094 0.026 0.000 1.018 246 V CA 0.463 62.779 62.300 0.027 0.000 1.120 246 V CB 0.004 31.847 31.823 0.033 0.000 1.081 246 V HN 0.642 nan 8.190 nan 0.000 0.474 247 L N 4.036 125.273 121.223 0.024 0.000 2.376 247 L HA -0.106 4.234 4.340 0.000 0.000 0.219 247 L C 2.047 178.926 176.870 0.015 0.000 1.133 247 L CA 1.190 56.039 54.840 0.015 0.000 0.816 247 L CB -0.331 41.734 42.059 0.010 0.000 0.933 247 L HN 0.866 nan 8.230 nan 0.000 0.449 248 N N -0.493 118.234 118.700 0.045 0.000 2.461 248 N HA -0.060 4.680 4.740 0.000 0.000 0.188 248 N C 0.500 176.038 175.510 0.046 0.000 1.134 248 N CA 0.113 53.195 53.050 0.053 0.000 0.878 248 N CB 0.048 38.649 38.487 0.190 0.000 0.972 248 N HN 0.180 nan 8.380 nan 0.000 0.456 249 R N 0.508 121.032 120.500 0.040 0.000 2.349 249 R HA 0.249 4.589 4.340 0.000 0.000 0.299 249 R C 0.961 177.261 176.300 0.001 0.000 1.027 249 R CA -0.688 55.433 56.100 0.035 0.000 0.958 249 R CB 1.352 31.674 30.300 0.037 0.000 1.047 249 R HN 0.159 nan 8.270 nan 0.000 0.468 250 R N 1.233 121.730 120.500 -0.005 0.000 2.091 250 R HA -0.176 4.164 4.340 0.000 0.000 0.238 250 R C 1.750 178.044 176.300 -0.009 0.000 1.136 250 R CA 2.450 58.539 56.100 -0.017 0.000 0.959 250 R CB -0.076 30.217 30.300 -0.012 0.000 0.856 250 R HN 0.742 nan 8.270 nan 0.000 0.437 251 S N -0.758 114.941 115.700 -0.001 0.000 2.402 251 S HA -0.125 4.345 4.470 0.000 0.000 0.229 251 S C 2.208 176.806 174.600 -0.002 0.000 1.021 251 S CA 1.058 59.257 58.200 -0.000 0.000 0.974 251 S CB -0.463 62.739 63.200 0.004 0.000 0.800 251 S HN 0.479 nan 8.310 nan 0.000 0.484 252 C N 1.107 120.407 119.300 -0.000 0.000 2.500 252 C HA 0.272 4.732 4.460 0.000 0.000 0.279 252 C C 2.668 177.655 174.990 -0.006 0.000 1.288 252 C CA 0.627 59.645 59.018 -0.001 0.000 1.710 252 C CB -1.173 26.569 27.740 0.004 0.000 2.052 252 C HN 0.628 nan 8.230 nan 0.000 0.488 253 M N 2.398 121.992 119.600 -0.009 0.000 2.202 253 M HA -0.050 4.430 4.480 0.000 0.000 0.262 253 M C 2.063 178.355 176.300 -0.014 0.000 1.063 253 M CA 1.832 57.124 55.300 -0.014 0.000 1.097 253 M CB -0.764 31.823 32.600 -0.023 0.000 1.382 253 M HN 0.328 nan 8.290 nan 0.000 0.413 254 A N -0.147 122.665 122.820 -0.013 0.000 1.845 254 A HA 0.006 4.326 4.320 0.000 0.000 0.215 254 A C 2.425 180.002 177.584 -0.011 0.000 1.195 254 A CA 2.421 54.451 52.037 -0.012 0.000 0.616 254 A CB -1.615 17.380 19.000 -0.009 0.000 0.832 254 A HN 0.643 nan 8.150 nan 0.000 0.443 255 A N -1.044 121.770 122.820 -0.010 0.000 1.892 255 A HA -0.150 4.170 4.320 0.000 0.000 0.218 255 A C 2.325 179.901 177.584 -0.015 0.000 1.188 255 A CA 2.603 54.634 52.037 -0.011 0.000 0.631 255 A CB -1.520 17.475 19.000 -0.008 0.000 0.822 255 A HN 0.476 nan 8.150 nan 0.000 0.447 256 T N 0.587 115.132 114.554 -0.014 0.000 2.607 256 T HA -0.164 4.186 4.350 0.000 0.000 0.267 256 T C 1.824 176.510 174.700 -0.023 0.000 1.049 256 T CA 1.653 63.742 62.100 -0.018 0.000 1.162 256 T CB -0.504 68.356 68.868 -0.014 0.000 0.863 256 T HN 0.373 nan 8.240 nan 0.000 0.424 257 L N 0.251 121.462 121.223 -0.019 0.000 2.079 257 L HA -0.120 4.220 4.340 0.000 0.000 0.210 257 L C 2.887 179.743 176.870 -0.023 0.000 1.081 257 L CA 1.083 55.911 54.840 -0.020 0.000 0.752 257 L CB -0.387 41.663 42.059 -0.014 0.000 0.896 257 L HN 0.078 nan 8.230 nan 0.000 0.433 258 R N 0.652 121.139 120.500 -0.021 0.000 2.081 258 R HA -0.101 4.239 4.340 0.000 0.000 0.235 258 R C 2.073 178.355 176.300 -0.030 0.000 1.131 258 R CA 1.571 57.658 56.100 -0.022 0.000 0.960 258 R CB -0.554 29.735 30.300 -0.017 0.000 0.856 258 R HN 0.283 nan 8.270 nan 0.000 0.436 259 I N -0.208 120.342 120.570 -0.034 0.000 2.226 259 I HA -0.264 3.906 4.170 0.000 0.000 0.245 259 I C 2.037 178.115 176.117 -0.065 0.000 1.100 259 I CA 1.187 62.459 61.300 -0.045 0.000 1.374 259 I CB -0.250 37.724 38.000 -0.043 0.000 1.057 259 I HN 0.127 nan 8.210 nan 0.000 0.413 260 I N 0.571 121.102 120.570 -0.064 0.000 2.179 260 I HA -0.314 3.856 4.170 0.000 0.000 0.242 260 I C 2.663 178.737 176.117 -0.072 0.000 1.088 260 I CA 1.520 62.770 61.300 -0.083 0.000 1.357 260 I CB -0.494 37.469 38.000 -0.061 0.000 1.051 260 I HN 0.314 nan 8.210 nan 0.000 0.409 261 E N 1.101 121.272 120.200 -0.048 0.000 2.097 261 E HA -0.274 4.076 4.350 0.000 0.000 0.196 261 E C 1.925 178.502 176.600 -0.039 0.000 1.000 261 E CA 1.721 58.099 56.400 -0.036 0.000 0.804 261 E CB 0.098 29.783 29.700 -0.025 0.000 0.740 261 E HN 0.572 nan 8.360 nan 0.000 0.454 262 E N -0.461 119.713 120.200 -0.044 0.000 2.075 262 E HA -0.019 4.331 4.350 0.000 0.000 0.190 262 E C 1.894 178.462 176.600 -0.054 0.000 0.969 262 E CA 0.514 56.890 56.400 -0.041 0.000 0.815 262 E CB 0.066 29.745 29.700 -0.034 0.000 0.776 262 E HN 0.246 nan 8.360 nan 0.000 0.457 263 N N 0.507 119.162 118.700 -0.076 0.000 2.415 263 N HA 0.060 4.800 4.740 0.000 0.000 0.176 263 N C 0.583 176.000 175.510 -0.155 0.000 1.042 263 N CA 0.729 53.718 53.050 -0.101 0.000 0.902 263 N CB 0.920 39.342 38.487 -0.108 0.000 0.986 263 N HN 0.147 nan 8.380 nan 0.000 0.447 264 I N 0.604 121.071 120.570 -0.171 0.000 2.948 264 I HA 0.229 4.399 4.170 0.000 0.000 0.308 264 I C -2.120 173.930 176.117 -0.112 0.000 1.478 264 I CA -1.390 59.778 61.300 -0.220 0.000 0.843 264 I CB 1.872 39.630 38.000 -0.403 0.000 2.100 264 I HN -0.299 nan 8.210 nan 0.000 0.625 265 P HA -0.201 nan 4.420 nan 0.000 0.216 265 P C 1.143 178.434 177.300 -0.014 0.000 1.150 265 P CA 1.305 64.385 63.100 -0.033 0.000 0.837 265 P CB 0.127 31.814 31.700 -0.022 0.000 0.786 266 E N 0.203 120.401 120.200 -0.003 0.000 2.320 266 E HA 0.001 4.351 4.350 0.000 0.000 0.189 266 E C 0.210 176.841 176.600 0.051 0.000 1.100 266 E CA -0.394 56.022 56.400 0.026 0.000 1.009 266 E CB -1.079 28.644 29.700 0.038 0.000 1.145 266 E HN 0.171 nan 8.360 nan 0.000 0.454 267 L N 0.853 122.097 121.223 0.034 0.000 2.490 267 L HA 0.024 4.364 4.340 0.000 0.000 0.274 267 L C 0.684 177.591 176.870 0.062 0.000 1.201 267 L CA 0.279 55.161 54.840 0.070 0.000 0.869 267 L CB 0.445 42.517 42.059 0.023 0.000 1.123 267 L HN 0.177 nan 8.230 nan 0.000 0.484 268 L N 2.437 123.707 121.223 0.079 0.000 2.547 268 L HA 0.292 4.632 4.340 0.000 0.000 0.218 268 L C 0.570 177.463 176.870 0.037 0.000 1.048 268 L CA 0.228 55.097 54.840 0.048 0.000 0.859 268 L CB 0.276 42.360 42.059 0.042 0.000 1.128 268 L HN 0.702 nan 8.230 nan 0.000 0.483 269 S N 0.208 115.935 115.700 0.046 0.000 2.557 269 S HA 0.626 5.096 4.470 0.000 0.000 0.291 269 S C -1.430 173.186 174.600 0.026 0.000 1.116 269 S CA -0.460 57.755 58.200 0.025 0.000 0.992 269 S CB 1.638 64.845 63.200 0.011 0.000 1.028 269 S HN 0.034 nan 8.310 nan 0.000 0.484 270 L N 5.067 126.293 121.223 0.006 0.000 2.385 270 L HA 0.623 4.963 4.340 0.000 0.000 0.273 270 L C -0.713 176.139 176.870 -0.031 0.000 0.990 270 L CA -0.217 54.623 54.840 -0.000 0.000 0.821 270 L CB 1.745 43.807 42.059 0.004 0.000 1.279 270 L HN 0.799 nan 8.230 nan 0.000 0.412 271 N N 4.985 123.658 118.700 -0.044 0.000 2.476 271 N HA 0.400 5.140 4.740 0.000 0.000 0.257 271 N C -0.513 174.965 175.510 -0.054 0.000 0.970 271 N CA -0.432 52.569 53.050 -0.082 0.000 0.938 271 N CB 0.829 39.243 38.487 -0.122 0.000 1.144 271 N HN 0.778 nan 8.380 nan 0.000 0.500 272 L N 2.669 123.867 121.223 -0.043 0.000 3.066 272 L HA 0.202 4.542 4.340 0.000 0.000 0.265 272 L C 0.444 177.304 176.870 -0.015 0.000 1.232 272 L CA -0.319 54.509 54.840 -0.020 0.000 1.031 272 L CB 0.183 42.240 42.059 -0.004 0.000 1.379 272 L HN 0.501 nan 8.230 nan 0.000 0.563 273 S N -0.473 115.203 115.700 -0.039 0.000 2.579 273 S HA 0.114 4.584 4.470 0.000 0.000 0.275 273 S C 0.617 175.210 174.600 -0.011 0.000 1.345 273 S CA -0.522 57.663 58.200 -0.025 0.000 1.031 273 S CB 0.396 63.555 63.200 -0.068 0.000 0.892 273 S HN 0.490 nan 8.310 nan 0.000 0.529 274 N N 1.844 120.549 118.700 0.009 0.000 2.671 274 N HA -0.146 4.594 4.740 0.000 0.000 0.261 274 N C -0.829 174.692 175.510 0.019 0.000 1.053 274 N CA 0.524 53.583 53.050 0.015 0.000 0.732 274 N CB -1.572 36.916 38.487 0.002 0.000 0.887 274 N HN 0.772 nan 8.380 nan 0.000 0.546 275 N N 0.096 118.815 118.700 0.033 0.000 2.142 275 N HA 0.085 4.825 4.740 0.000 0.000 0.233 275 N C -0.052 175.496 175.510 0.063 0.000 1.335 275 N CA -0.316 52.756 53.050 0.038 0.000 0.837 275 N CB 0.626 39.130 38.487 0.028 0.000 1.238 275 N HN 0.293 nan 8.380 nan 0.000 0.501 276 R N 0.859 121.403 120.500 0.073 0.000 3.627 276 R HA -0.149 4.191 4.340 0.000 0.000 0.281 276 R C -0.468 175.942 176.300 0.183 0.000 1.140 276 R CA 0.495 56.660 56.100 0.107 0.000 0.761 276 R CB -1.881 28.473 30.300 0.090 0.000 1.181 276 R HN 0.289 nan 8.270 nan 0.000 0.472 277 L N 0.958 122.264 121.223 0.137 0.000 2.416 277 L HA 0.045 4.385 4.340 0.000 0.000 0.272 277 L C 1.400 178.381 176.870 0.186 0.000 1.161 277 L CA 0.362 55.271 54.840 0.114 0.000 0.845 277 L CB 0.198 42.282 42.059 0.042 0.000 1.119 277 L HN 0.279 nan 8.230 nan 0.000 0.464 278 Y N 0.704 121.024 120.300 0.033 0.000 2.515 278 Y HA 0.349 4.899 4.550 0.000 0.000 0.267 278 Y C 0.629 176.551 175.900 0.036 0.000 1.058 278 Y CA -0.883 57.238 58.100 0.035 0.000 1.231 278 Y CB 0.414 38.892 38.460 0.029 0.000 1.350 278 Y HN 0.460 nan 8.280 nan 0.000 0.554 279 R N 2.004 122.182 120.500 -0.536 0.000 2.487 279 R HA 0.409 4.749 4.340 0.000 0.000 0.288 279 R C -0.278 175.900 176.300 -0.203 0.000 1.394 279 R CA -0.328 55.564 56.100 -0.347 0.000 1.155 279 R CB 0.434 30.422 30.300 -0.520 0.000 1.156 279 R HN 0.485 nan 8.270 nan 0.000 0.553 280 L N 2.074 123.247 121.223 -0.083 0.000 2.450 280 L HA -0.143 4.197 4.340 0.000 0.000 0.224 280 L C 1.341 178.191 176.870 -0.034 0.000 1.149 280 L CA 1.050 55.868 54.840 -0.038 0.000 0.816 280 L CB -0.242 41.828 42.059 0.018 0.000 0.932 280 L HN 0.682 nan 8.230 nan 0.000 0.449 281 D N 0.481 120.853 120.400 -0.046 0.000 2.182 281 D HA -0.228 4.412 4.640 0.000 0.000 0.201 281 D C 1.590 177.868 176.300 -0.036 0.000 0.986 281 D CA 1.189 55.170 54.000 -0.032 0.000 0.847 281 D CB 0.160 40.941 40.800 -0.031 0.000 0.942 281 D HN 0.220 nan 8.370 nan 0.000 0.467 282 D N -0.397 119.966 120.400 -0.062 0.000 2.218 282 D HA -0.124 4.516 4.640 0.000 0.000 0.204 282 D C 1.485 177.765 176.300 -0.033 0.000 0.976 282 D CA 0.871 54.839 54.000 -0.054 0.000 0.853 282 D CB -0.280 40.472 40.800 -0.081 0.000 0.939 282 D HN 0.555 nan 8.370 nan 0.000 0.481 283 M N -1.108 118.476 119.600 -0.026 0.000 2.778 283 M HA 0.287 4.767 4.480 0.000 0.000 0.359 283 M C 0.847 177.149 176.300 0.004 0.000 1.216 283 M CA -0.307 54.987 55.300 -0.010 0.000 0.935 283 M CB 1.015 33.611 32.600 -0.007 0.000 1.330 283 M HN -0.209 nan 8.290 nan 0.000 0.516 284 S N -0.543 115.158 115.700 0.002 0.000 2.562 284 S HA -0.016 4.454 4.470 0.000 0.000 0.221 284 S C 1.535 176.142 174.600 0.012 0.000 0.975 284 S CA 0.618 58.825 58.200 0.012 0.000 0.918 284 S CB -0.435 62.769 63.200 0.007 0.000 0.772 284 S HN 0.689 nan 8.310 nan 0.000 0.531 285 S N 0.587 116.291 115.700 0.006 0.000 2.575 285 S HA 0.295 4.765 4.470 0.000 0.000 0.215 285 S C 1.347 175.952 174.600 0.008 0.000 0.966 285 S CA -0.222 57.982 58.200 0.006 0.000 0.911 285 S CB -0.676 62.524 63.200 0.000 0.000 0.780 285 S HN 0.562 nan 8.310 nan 0.000 0.514 286 I N 1.405 121.983 120.570 0.013 0.000 2.614 286 I HA -0.107 4.063 4.170 0.000 0.000 0.258 286 I C 1.790 177.920 176.117 0.021 0.000 1.189 286 I CA 0.747 62.055 61.300 0.014 0.000 1.462 286 I CB -0.044 37.967 38.000 0.017 0.000 1.092 286 I HN 0.181 nan 8.210 nan 0.000 0.442 287 V N 0.980 120.911 119.914 0.029 0.000 2.392 287 V HA -0.316 3.804 4.120 0.000 0.000 0.249 287 V C 2.202 178.310 176.094 0.023 0.000 1.059 287 V CA 2.113 64.434 62.300 0.035 0.000 1.051 287 V CB -0.733 31.113 31.823 0.037 0.000 0.658 287 V HN 0.566 nan 8.190 nan 0.000 0.455 288 Q N -0.821 118.988 119.800 0.015 0.000 2.339 288 Q HA 0.000 4.340 4.340 0.000 0.000 0.205 288 Q C 2.196 178.199 176.000 0.005 0.000 0.925 288 Q CA 0.552 56.361 55.803 0.009 0.000 0.898 288 Q CB -0.018 28.723 28.738 0.006 0.000 1.013 288 Q HN 0.570 nan 8.270 nan 0.000 0.504 289 K N 0.699 121.100 120.400 0.003 0.000 2.116 289 K HA 0.099 4.419 4.320 0.000 0.000 0.203 289 K C 0.573 177.170 176.600 -0.005 0.000 1.052 289 K CA 0.873 57.158 56.287 -0.004 0.000 0.952 289 K CB 0.357 32.852 32.500 -0.008 0.000 0.729 289 K HN -0.025 nan 8.250 nan 0.000 0.446 290 A N 1.832 124.653 122.820 0.002 0.000 2.923 290 A HA 0.311 4.631 4.320 0.000 0.000 0.343 290 A C -2.257 175.335 177.584 0.013 0.000 1.199 290 A CA -1.337 50.702 52.037 0.004 0.000 0.878 290 A CB 0.486 19.488 19.000 0.004 0.000 1.104 290 A HN -0.066 nan 8.150 nan 0.000 0.483 291 P HA -0.140 nan 4.420 nan 0.000 0.216 291 P C 0.514 177.827 177.300 0.021 0.000 1.150 291 P CA 1.487 64.597 63.100 0.017 0.000 0.837 291 P CB 0.123 31.830 31.700 0.012 0.000 0.786 292 N N -1.572 117.140 118.700 0.020 0.000 2.230 292 N HA 0.105 4.845 4.740 0.000 0.000 0.202 292 N C -0.060 175.464 175.510 0.024 0.000 1.119 292 N CA -0.274 52.790 53.050 0.022 0.000 0.851 292 N CB -0.359 38.141 38.487 0.022 0.000 0.990 292 N HN 0.030 nan 8.380 nan 0.000 0.497 293 L N 0.791 122.027 121.223 0.023 0.000 2.559 293 L HA 0.014 4.354 4.340 0.000 0.000 0.274 293 L C 0.710 177.588 176.870 0.014 0.000 1.205 293 L CA 0.829 55.681 54.840 0.020 0.000 0.907 293 L CB 0.650 42.719 42.059 0.017 0.000 1.153 293 L HN -0.044 nan 8.230 nan 0.000 0.490 294 K N 4.382 124.787 120.400 0.009 0.000 2.491 294 K HA 0.449 4.769 4.320 0.000 0.000 0.211 294 K C -0.715 175.878 176.600 -0.013 0.000 1.210 294 K CA 0.138 56.424 56.287 -0.001 0.000 1.003 294 K CB 0.431 32.937 32.500 0.009 0.000 1.009 294 K HN 0.517 nan 8.250 nan 0.000 0.577 295 I N 1.649 122.219 120.570 0.000 0.000 2.447 295 I HA 0.345 4.515 4.170 0.000 0.000 0.287 295 I C -1.535 174.588 176.117 0.010 0.000 1.023 295 I CA -1.230 60.081 61.300 0.020 0.000 1.083 295 I CB 1.893 39.919 38.000 0.045 0.000 1.245 295 I HN -0.178 nan 8.210 nan 0.000 0.434 296 L N 6.585 127.817 121.223 0.015 0.000 2.410 296 L HA 0.517 4.857 4.340 0.000 0.000 0.270 296 L C -1.103 175.809 176.870 0.070 0.000 0.983 296 L CA -0.184 54.658 54.840 0.004 0.000 0.822 296 L CB 1.926 43.953 42.059 -0.053 0.000 1.285 296 L HN 0.548 nan 8.230 nan 0.000 0.409 297 N N 4.084 122.785 118.700 0.002 0.000 2.479 297 N HA 0.478 5.218 4.740 0.000 0.000 0.261 297 N C -0.366 175.150 175.510 0.010 0.000 0.979 297 N CA -0.331 52.702 53.050 -0.028 0.000 0.930 297 N CB 0.916 39.217 38.487 -0.311 0.000 1.172 297 N HN 0.756 nan 8.380 nan 0.000 0.499 298 L N 2.000 123.279 121.223 0.093 0.000 2.959 298 L HA 0.271 4.611 4.340 0.000 0.000 0.259 298 L C 0.405 177.339 176.870 0.108 0.000 1.185 298 L CA -0.281 54.609 54.840 0.083 0.000 0.998 298 L CB 0.091 42.206 42.059 0.093 0.000 1.337 298 L HN 0.519 nan 8.230 nan 0.000 0.555 299 S N -0.306 115.473 115.700 0.131 0.000 2.573 299 S HA 0.354 4.824 4.470 0.000 0.000 0.277 299 S C 1.267 175.918 174.600 0.085 0.000 1.346 299 S CA 0.278 58.565 58.200 0.144 0.000 1.034 299 S CB 1.083 64.402 63.200 0.199 0.000 0.879 299 S HN 0.481 nan 8.310 nan 0.000 0.528 300 G N 1.704 110.559 108.800 0.090 0.000 2.246 300 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 300 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 300 G C -0.040 174.897 174.900 0.061 0.000 1.055 300 G CA 0.135 45.273 45.100 0.065 0.000 0.851 300 G HN 0.777 nan 8.290 nan 0.000 0.500 301 N N -0.545 118.202 118.700 0.078 0.000 2.989 301 N HA 0.435 5.175 4.740 0.000 0.000 0.338 301 N C 0.057 175.623 175.510 0.093 0.000 1.369 301 N CA -0.620 52.479 53.050 0.083 0.000 0.794 301 N CB 0.768 39.308 38.487 0.088 0.000 1.359 301 N HN 0.281 nan 8.380 nan 0.000 0.609 302 E N 0.940 121.209 120.200 0.115 0.000 3.269 302 E HA 0.299 4.649 4.350 0.000 0.000 0.221 302 E C -0.642 176.046 176.600 0.146 0.000 1.113 302 E CA -0.082 56.388 56.400 0.116 0.000 1.385 302 E CB 0.225 29.988 29.700 0.105 0.000 1.345 302 E HN 0.237 nan 8.360 nan 0.000 0.435 303 L N 1.478 122.781 121.223 0.133 0.000 2.281 303 L HA 0.241 4.581 4.340 0.000 0.000 0.285 303 L C 1.241 178.182 176.870 0.120 0.000 1.074 303 L CA -0.072 54.849 54.840 0.135 0.000 0.817 303 L CB 0.880 43.018 42.059 0.131 0.000 1.168 303 L HN 0.104 nan 8.230 nan 0.000 0.434 304 K N 0.943 121.408 120.400 0.109 0.000 2.352 304 K HA 0.104 4.424 4.320 0.000 0.000 0.194 304 K C 0.470 177.112 176.600 0.071 0.000 1.038 304 K CA 0.154 56.490 56.287 0.081 0.000 1.023 304 K CB 0.698 33.235 32.500 0.062 0.000 0.840 304 K HN 0.479 nan 8.250 nan 0.000 0.519 305 S N 0.544 116.295 115.700 0.085 0.000 2.541 305 S HA 0.047 4.517 4.470 0.000 0.000 0.280 305 S C 0.413 175.079 174.600 0.111 0.000 1.112 305 S CA -0.758 57.486 58.200 0.073 0.000 0.925 305 S CB 1.717 64.947 63.200 0.050 0.000 1.067 305 S HN 0.270 nan 8.310 nan 0.000 0.479 306 E N 4.080 124.360 120.200 0.134 0.000 2.409 306 E HA -0.172 4.178 4.350 0.000 0.000 0.198 306 E C 1.402 178.079 176.600 0.129 0.000 1.024 306 E CA 0.887 57.406 56.400 0.197 0.000 0.861 306 E CB -0.092 29.808 29.700 0.334 0.000 0.788 306 E HN 0.770 nan 8.360 nan 0.000 0.521 307 R N 0.373 120.924 120.500 0.084 0.000 2.148 307 R HA -0.024 4.316 4.340 0.000 0.000 0.223 307 R C 1.794 178.126 176.300 0.054 0.000 1.088 307 R CA 0.872 57.005 56.100 0.056 0.000 0.985 307 R CB -0.245 30.077 30.300 0.037 0.000 0.880 307 R HN -0.010 nan 8.270 nan 0.000 0.451 308 E N 1.633 121.875 120.200 0.070 0.000 2.171 308 E HA -0.167 4.183 4.350 0.000 0.000 0.197 308 E C 2.039 178.684 176.600 0.075 0.000 0.997 308 E CA 1.061 57.501 56.400 0.066 0.000 0.810 308 E CB -0.195 29.552 29.700 0.078 0.000 0.738 308 E HN 0.477 nan 8.360 nan 0.000 0.467 309 L N 1.054 122.336 121.223 0.099 0.000 2.191 309 L HA -0.192 4.148 4.340 0.000 0.000 0.212 309 L C 1.812 178.706 176.870 0.041 0.000 1.103 309 L CA 0.931 55.847 54.840 0.126 0.000 0.769 309 L CB -0.373 41.783 42.059 0.162 0.000 0.908 309 L HN 0.000 nan 8.230 nan 0.000 0.438 310 D N 0.106 120.507 120.400 0.001 0.000 2.263 310 D HA -0.141 4.499 4.640 0.000 0.000 0.208 310 D C 1.908 178.195 176.300 -0.021 0.000 0.971 310 D CA 0.866 54.841 54.000 -0.042 0.000 0.867 310 D CB -0.016 40.766 40.800 -0.030 0.000 0.929 310 D HN 0.201 nan 8.370 nan 0.000 0.492 311 K N 0.689 121.097 120.400 0.012 0.000 2.504 311 K HA 0.019 4.339 4.320 0.000 0.000 0.195 311 K C 1.721 178.341 176.600 0.034 0.000 1.036 311 K CA 0.278 56.574 56.287 0.016 0.000 0.984 311 K CB 0.226 32.736 32.500 0.016 0.000 0.788 311 K HN 0.442 nan 8.250 nan 0.000 0.488 312 I N -3.815 116.794 120.570 0.064 0.000 3.966 312 I HA 0.228 4.398 4.170 0.000 0.000 0.324 312 I C 1.329 177.525 176.117 0.132 0.000 1.517 312 I CA -0.465 60.907 61.300 0.120 0.000 1.117 312 I CB 0.404 38.517 38.000 0.188 0.000 1.190 312 I HN -0.250 nan 8.210 nan 0.000 0.466 313 K N 2.220 122.599 120.400 -0.034 0.000 2.228 313 K HA -0.145 4.175 4.320 0.000 0.000 0.205 313 K C 1.934 178.473 176.600 -0.102 0.000 1.045 313 K CA 1.936 58.092 56.287 -0.218 0.000 0.931 313 K CB -0.207 32.186 32.500 -0.179 0.000 0.727 313 K HN 0.637 nan 8.250 nan 0.000 0.458 314 G N 0.489 109.296 108.800 0.011 0.000 2.572 314 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 314 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 314 G C 0.451 175.413 174.900 0.103 0.000 1.133 314 G CA -0.116 45.008 45.100 0.040 0.000 0.791 314 G HN 0.114 nan 8.290 nan 0.000 0.538 315 L N 1.020 122.362 121.223 0.199 0.000 2.453 315 L HA 0.165 4.505 4.340 0.000 0.000 0.272 315 L C 0.359 177.376 176.870 0.245 0.000 1.182 315 L CA -0.127 54.837 54.840 0.208 0.000 0.858 315 L CB 0.785 42.972 42.059 0.214 0.000 1.120 315 L HN -0.033 nan 8.230 nan 0.000 0.474 316 K N 5.697 126.179 120.400 0.137 0.000 2.518 316 K HA 0.344 4.664 4.320 0.000 0.000 0.244 316 K C -0.461 176.184 176.600 0.074 0.000 1.232 316 K CA -0.112 56.243 56.287 0.114 0.000 1.189 316 K CB -0.051 32.489 32.500 0.068 0.000 1.737 316 K HN 0.501 nan 8.250 nan 0.000 0.333 317 L N 1.012 122.275 121.223 0.067 0.000 2.395 317 L HA 0.132 4.472 4.340 0.000 0.000 0.269 317 L C 1.283 178.129 176.870 -0.040 0.000 1.133 317 L CA 0.014 54.810 54.840 -0.073 0.000 0.812 317 L CB 0.765 42.605 42.059 -0.365 0.000 1.125 317 L HN 0.424 nan 8.230 nan 0.000 0.452 318 E N 0.637 120.810 120.200 -0.045 0.000 2.399 318 E HA 0.093 4.443 4.350 0.000 0.000 0.205 318 E C -0.567 176.003 176.600 -0.050 0.000 0.906 318 E CA 0.125 56.509 56.400 -0.027 0.000 0.998 318 E CB 0.835 30.530 29.700 -0.008 0.000 1.002 318 E HN 0.563 nan 8.360 nan 0.000 0.501 319 E N 1.013 121.179 120.200 -0.056 0.000 2.263 319 E HA 0.510 4.860 4.350 0.000 0.000 0.268 319 E C -1.605 174.970 176.600 -0.043 0.000 0.884 319 E CA -0.528 55.847 56.400 -0.042 0.000 0.766 319 E CB 2.681 32.413 29.700 0.053 0.000 1.196 319 E HN -0.088 nan 8.360 nan 0.000 0.416 320 L N 2.253 123.419 121.223 -0.095 0.000 2.434 320 L HA 0.748 5.088 4.340 0.000 0.000 0.260 320 L C -2.101 174.752 176.870 -0.028 0.000 0.983 320 L CA -0.382 54.431 54.840 -0.046 0.000 0.820 320 L CB 1.290 43.207 42.059 -0.236 0.000 1.361 320 L HN 0.578 nan 8.230 nan 0.000 0.410 321 W N 5.577 126.845 121.300 -0.054 0.000 2.683 321 W HA 0.641 5.301 4.660 -0.000 0.000 0.329 321 W C -0.063 176.478 176.519 0.036 0.000 1.037 321 W CA -0.331 57.016 57.345 0.002 0.000 1.232 321 W CB 1.588 31.046 29.460 -0.004 0.000 1.390 321 W HN 0.338 nan 8.180 nan 0.000 0.465 322 L N 1.440 122.827 121.223 0.273 0.000 2.948 322 L HA 0.075 4.415 4.340 0.000 0.000 0.259 322 L C 0.313 177.329 176.870 0.244 0.000 1.136 322 L CA -0.278 54.713 54.840 0.252 0.000 0.959 322 L CB 0.004 42.228 42.059 0.275 0.000 1.370 322 L HN 0.393 nan 8.230 nan 0.000 0.552 323 D N 0.507 121.052 120.400 0.241 0.000 2.515 323 D HA 0.213 4.853 4.640 0.000 0.000 0.232 323 D C 1.277 177.667 176.300 0.150 0.000 1.157 323 D CA 1.029 55.131 54.000 0.170 0.000 0.871 323 D CB 0.415 41.313 40.800 0.163 0.000 1.200 323 D HN 0.238 nan 8.370 nan 0.000 0.466 324 G N 1.248 110.111 108.800 0.106 0.000 2.176 324 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 324 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 324 G C -0.151 174.802 174.900 0.089 0.000 0.986 324 G CA -0.118 45.036 45.100 0.090 0.000 0.643 324 G HN 0.707 nan 8.290 nan 0.000 0.522 325 N N 0.523 119.287 118.700 0.106 0.000 2.399 325 N HA 0.445 5.185 4.740 0.000 0.000 0.295 325 N C 1.465 177.034 175.510 0.099 0.000 1.048 325 N CA 0.340 53.456 53.050 0.110 0.000 0.886 325 N CB 1.660 40.233 38.487 0.143 0.000 1.185 325 N HN 0.319 nan 8.380 nan 0.000 0.487 326 S N 1.374 117.123 115.700 0.081 0.000 2.465 326 S HA -0.204 4.266 4.470 0.000 0.000 0.241 326 S C 1.872 176.516 174.600 0.073 0.000 1.000 326 S CA 0.857 59.095 58.200 0.062 0.000 0.964 326 S CB -0.436 62.792 63.200 0.046 0.000 0.763 326 S HN 0.599 nan 8.310 nan 0.000 0.512 327 L N 0.239 121.530 121.223 0.114 0.000 2.265 327 L HA 0.104 4.444 4.340 0.000 0.000 0.215 327 L C 2.236 179.236 176.870 0.216 0.000 1.117 327 L CA 0.671 55.598 54.840 0.146 0.000 0.782 327 L CB -1.743 40.441 42.059 0.209 0.000 0.914 327 L HN 0.317 nan 8.230 nan 0.000 0.441 328 C N 0.544 119.963 119.300 0.198 0.000 2.435 328 C HA -0.073 4.387 4.460 0.000 0.000 0.279 328 C C 2.029 177.095 174.990 0.125 0.000 1.321 328 C CA 0.699 59.816 59.018 0.164 0.000 1.752 328 C CB -1.293 26.431 27.740 -0.026 0.000 1.959 328 C HN 0.583 nan 8.230 nan 0.000 0.500 329 D N 0.364 120.796 120.400 0.054 0.000 2.392 329 D HA -0.065 4.575 4.640 0.000 0.000 0.228 329 D C 1.921 178.208 176.300 -0.021 0.000 1.003 329 D CA 0.861 54.871 54.000 0.017 0.000 0.917 329 D CB -0.296 40.507 40.800 0.004 0.000 0.890 329 D HN 0.410 nan 8.370 nan 0.000 0.532 330 T N -0.280 114.228 114.554 -0.078 0.000 2.985 330 T HA 0.029 4.379 4.350 0.000 0.000 0.266 330 T C 0.305 174.727 174.700 -0.463 0.000 1.076 330 T CA 0.526 62.428 62.100 -0.332 0.000 1.135 330 T CB 0.039 68.569 68.868 -0.562 0.000 0.890 330 T HN 0.018 nan 8.240 nan 0.000 0.480 331 F N 0.046 120.012 119.950 0.027 0.000 2.483 331 F HA 0.518 5.045 4.527 0.000 0.000 0.329 331 F C 1.356 177.158 175.800 0.003 0.000 1.064 331 F CA -1.219 56.802 58.000 0.035 0.000 0.986 331 F CB 1.149 40.201 39.000 0.086 0.000 1.218 331 F HN -0.412 nan 8.300 nan 0.000 0.484 332 R N 0.078 120.700 120.500 0.203 0.000 2.312 332 R HA 0.118 4.458 4.340 0.000 0.000 0.205 332 R C -0.981 175.371 176.300 0.088 0.000 0.904 332 R CA 0.351 56.514 56.100 0.105 0.000 1.052 332 R CB -0.137 30.206 30.300 0.071 0.000 1.014 332 R HN 0.796 nan 8.270 nan 0.000 0.503 333 D N -2.503 117.966 120.400 0.116 0.000 2.683 333 D HA -0.054 4.586 4.640 0.000 0.000 0.246 333 D C 0.038 176.371 176.300 0.054 0.000 1.238 333 D CA -0.672 53.364 54.000 0.060 0.000 0.759 333 D CB 0.689 41.518 40.800 0.048 0.000 1.349 333 D HN -0.349 nan 8.370 nan 0.000 0.426 334 Q N 0.622 120.432 119.800 0.016 0.000 2.181 334 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 334 Q C 1.470 177.494 176.000 0.040 0.000 0.980 334 Q CA 2.276 58.097 55.803 0.030 0.000 0.862 334 Q CB -0.323 28.410 28.738 -0.009 0.000 0.905 334 Q HN 0.520 nan 8.270 nan 0.000 0.429 335 S N -0.758 114.957 115.700 0.024 0.000 2.354 335 S HA -0.181 4.289 4.470 0.000 0.000 0.219 335 S C 1.956 176.563 174.600 0.012 0.000 1.035 335 S CA 1.747 59.956 58.200 0.016 0.000 1.037 335 S CB -0.921 62.293 63.200 0.024 0.000 0.956 335 S HN 0.501 nan 8.310 nan 0.000 0.428 336 T N 1.166 115.749 114.554 0.048 0.000 2.684 336 T HA -0.164 4.186 4.350 0.000 0.000 0.267 336 T C 1.592 176.230 174.700 -0.103 0.000 1.036 336 T CA 1.709 63.855 62.100 0.077 0.000 1.148 336 T CB -0.559 68.452 68.868 0.239 0.000 0.863 336 T HN 0.445 nan 8.240 nan 0.000 0.436 337 Y N 1.721 121.745 120.300 -0.460 0.000 2.097 337 Y HA -0.136 4.414 4.550 0.000 0.000 0.282 337 Y C 2.062 177.662 175.900 -0.499 0.000 1.152 337 Y CA 0.884 58.418 58.100 -0.944 0.000 1.136 337 Y CB -0.634 37.455 38.460 -0.617 0.000 0.975 337 Y HN 0.203 nan 8.280 nan 0.000 0.498 338 I N -0.747 119.658 120.570 -0.275 0.000 2.286 338 I HA -0.339 3.831 4.170 0.000 0.000 0.248 338 I C 2.383 178.381 176.117 -0.198 0.000 1.115 338 I CA 1.461 62.600 61.300 -0.268 0.000 1.392 338 I CB -0.573 37.355 38.000 -0.120 0.000 1.065 338 I HN 0.159 nan 8.210 nan 0.000 0.418 339 S N 1.137 116.760 115.700 -0.128 0.000 2.353 339 S HA -0.221 4.249 4.470 0.000 0.000 0.222 339 S C 2.333 176.892 174.600 -0.068 0.000 1.035 339 S CA 1.449 59.612 58.200 -0.062 0.000 1.025 339 S CB -0.559 62.636 63.200 -0.007 0.000 0.902 339 S HN 0.554 nan 8.310 nan 0.000 0.440 340 A N 1.230 123.996 122.820 -0.089 0.000 1.883 340 A HA -0.111 4.209 4.320 0.000 0.000 0.217 340 A C 2.104 179.643 177.584 -0.075 0.000 1.186 340 A CA 1.606 53.628 52.037 -0.025 0.000 0.624 340 A CB -0.744 18.311 19.000 0.092 0.000 0.822 340 A HN 0.400 nan 8.150 nan 0.000 0.444 341 I N -1.032 119.421 120.570 -0.195 0.000 2.252 341 I HA -0.108 4.062 4.170 0.000 0.000 0.245 341 I C 2.435 178.554 176.117 0.004 0.000 1.102 341 I CA 1.475 62.710 61.300 -0.108 0.000 1.385 341 I CB -0.335 37.501 38.000 -0.273 0.000 1.064 341 I HN 0.254 nan 8.210 nan 0.000 0.414 342 R N 0.474 120.946 120.500 -0.047 0.000 2.189 342 R HA -0.142 4.198 4.340 0.000 0.000 0.223 342 R C 2.125 178.415 176.300 -0.018 0.000 1.092 342 R CA 0.899 56.999 56.100 0.000 0.000 0.989 342 R CB -0.221 30.065 30.300 -0.022 0.000 0.876 342 R HN 0.409 nan 8.270 nan 0.000 0.457 343 E N -0.390 119.783 120.200 -0.044 0.000 2.153 343 E HA -0.219 4.131 4.350 0.000 0.000 0.194 343 E C 1.415 177.941 176.600 -0.122 0.000 0.988 343 E CA 1.132 57.499 56.400 -0.055 0.000 0.811 343 E CB 0.196 29.875 29.700 -0.036 0.000 0.746 343 E HN 0.168 nan 8.360 nan 0.000 0.466 344 R N -1.129 119.241 120.500 -0.216 0.000 2.128 344 R HA 0.132 4.472 4.340 0.000 0.000 0.211 344 R C -0.035 175.840 176.300 -0.709 0.000 1.067 344 R CA 0.596 56.388 56.100 -0.513 0.000 1.010 344 R CB 0.404 30.241 30.300 -0.772 0.000 0.922 344 R HN 0.003 nan 8.270 nan 0.000 0.457 345 F N 0.073 120.006 119.950 -0.029 0.000 2.453 345 F HA 0.374 4.901 4.527 -0.000 0.000 0.358 345 F C -1.837 173.945 175.800 -0.030 0.000 1.129 345 F CA -2.526 55.459 58.000 -0.025 0.000 1.200 345 F CB 1.859 40.841 39.000 -0.029 0.000 1.431 345 F HN -0.158 nan 8.300 nan 0.000 0.503 346 P HA -0.217 nan 4.420 nan 0.000 0.216 346 P C 0.868 178.198 177.300 0.051 0.000 1.150 346 P CA 1.388 64.516 63.100 0.046 0.000 0.843 346 P CB 0.146 31.860 31.700 0.024 0.000 0.787 347 K N -0.240 120.200 120.400 0.068 0.000 3.101 347 K HA 0.187 4.507 4.320 0.000 0.000 0.229 347 K C -0.435 176.189 176.600 0.040 0.000 1.232 347 K CA -0.623 55.691 56.287 0.044 0.000 1.210 347 K CB -0.678 31.845 32.500 0.038 0.000 1.284 347 K HN 0.083 nan 8.250 nan 0.000 0.448 348 L N 1.238 122.485 121.223 0.041 0.000 2.326 348 L HA 0.255 4.595 4.340 0.000 0.000 0.278 348 L C 0.697 177.554 176.870 -0.021 0.000 1.092 348 L CA -0.199 54.644 54.840 0.004 0.000 0.810 348 L CB 0.863 42.926 42.059 0.006 0.000 1.153 348 L HN 0.350 nan 8.230 nan 0.000 0.439 349 L N 3.404 124.604 121.223 -0.037 0.000 2.577 349 L HA 0.368 4.708 4.340 0.000 0.000 0.225 349 L C 0.419 177.254 176.870 -0.059 0.000 1.053 349 L CA -0.089 54.728 54.840 -0.038 0.000 0.866 349 L CB 0.048 42.092 42.059 -0.026 0.000 1.132 349 L HN 0.498 nan 8.230 nan 0.000 0.486 350 R N 0.883 121.330 120.500 -0.087 0.000 2.575 350 R HA 0.585 4.925 4.340 0.000 0.000 0.293 350 R C -1.693 174.472 176.300 -0.226 0.000 0.983 350 R CA -0.660 55.357 56.100 -0.138 0.000 0.887 350 R CB 2.960 33.180 30.300 -0.134 0.000 1.184 350 R HN -0.146 nan 8.270 nan 0.000 0.445 351 L N 3.441 124.512 121.223 -0.254 0.000 2.372 351 L HA 0.378 4.718 4.340 0.000 0.000 0.273 351 L C -0.789 175.840 176.870 -0.401 0.000 0.989 351 L CA 0.143 54.800 54.840 -0.305 0.000 0.841 351 L CB 1.178 43.130 42.059 -0.179 0.000 1.225 351 L HN 0.675 nan 8.230 nan 0.000 0.414 352 D N 4.125 124.039 120.400 -0.809 0.000 3.017 352 D HA -0.169 4.471 4.640 0.000 0.000 0.220 352 D C 0.995 176.491 176.300 -1.340 0.000 1.141 352 D CA 1.478 54.930 54.000 -0.913 0.000 0.848 352 D CB -1.216 39.483 40.800 -0.169 0.000 1.102 352 D HN 1.266 nan 8.370 nan 0.000 0.427 353 G N -0.879 106.911 108.800 -1.682 0.000 2.213 353 G HA2 -0.288 3.672 3.960 0.000 0.000 0.236 353 G HA3 -0.288 3.672 3.960 0.000 0.000 0.236 353 G C 0.146 174.631 174.900 -0.690 0.000 0.991 353 G CA 0.357 44.838 45.100 -1.033 0.000 0.629 353 G HN 0.578 nan 8.290 nan 0.000 0.517 354 H N 1.008 119.892 119.070 -0.310 0.000 2.479 354 H HA 0.584 5.140 4.556 -0.000 0.000 0.335 354 H C -0.132 175.108 175.328 -0.146 0.000 1.142 354 H CA -0.395 55.552 56.048 -0.169 0.000 1.234 354 H CB 1.391 31.075 29.762 -0.131 0.000 1.503 354 H HN 0.283 nan 8.280 nan 0.000 0.510 355 E N 1.475 121.690 120.200 0.025 0.000 2.331 355 E HA 0.274 4.624 4.350 0.000 0.000 0.272 355 E C -0.121 176.474 176.600 -0.008 0.000 1.036 355 E CA -0.370 56.022 56.400 -0.012 0.000 0.864 355 E CB 0.858 30.554 29.700 -0.006 0.000 1.035 355 E HN 0.294 nan 8.360 nan 0.000 0.408 356 L N 3.416 124.622 121.223 -0.028 0.000 2.344 356 L HA 0.502 4.842 4.340 0.000 0.000 0.272 356 L C -2.001 174.852 176.870 -0.027 0.000 1.035 356 L CA -2.271 52.550 54.840 -0.031 0.000 0.807 356 L CB 1.059 43.091 42.059 -0.046 0.000 1.237 356 L HN 0.337 nan 8.230 nan 0.000 0.442 357 P HA 0.191 nan 4.420 nan 0.000 0.271 357 P C -2.433 174.850 177.300 -0.029 0.000 1.216 357 P CA -0.864 62.221 63.100 -0.027 0.000 0.771 357 P CB -0.070 31.614 31.700 -0.027 0.000 0.864 358 P HA 0.028 nan 4.420 nan 0.000 0.263 358 P C -2.267 175.010 177.300 -0.038 0.000 1.175 358 P CA -0.376 62.705 63.100 -0.032 0.000 0.761 358 P CB -0.804 30.876 31.700 -0.033 0.000 0.794 359 P HA 0.118 nan 4.420 nan 0.000 0.267 359 P C -0.387 176.875 177.300 -0.063 0.000 1.209 359 P CA 0.363 63.443 63.100 -0.035 0.000 0.763 359 P CB 0.228 31.916 31.700 -0.019 0.000 0.816 360 I N 2.664 123.184 120.570 -0.083 0.000 2.291 360 I HA 0.336 4.506 4.170 0.000 0.000 0.292 360 I C 0.629 176.615 176.117 -0.218 0.000 1.064 360 I CA -0.383 60.808 61.300 -0.182 0.000 1.269 360 I CB 0.530 38.401 38.000 -0.215 0.000 1.418 360 I HN 0.315 nan 8.210 nan 0.000 0.485 361 A N 6.144 128.837 122.820 -0.211 0.000 2.306 361 A HA 0.601 4.921 4.320 0.000 0.000 0.314 361 A C -0.264 177.172 177.584 -0.247 0.000 1.164 361 A CA -0.357 51.608 52.037 -0.119 0.000 0.822 361 A CB 0.261 19.234 19.000 -0.045 0.000 1.130 361 A HN 0.661 nan 8.150 nan 0.000 0.496 362 F N 0.879 120.827 119.950 -0.003 0.000 2.819 362 F HA 0.162 4.689 4.527 0.000 0.000 0.294 362 F C 0.634 176.432 175.800 -0.002 0.000 1.166 362 F CA -0.086 57.913 58.000 -0.003 0.000 1.374 362 F CB 0.074 39.072 39.000 -0.003 0.000 0.956 362 F HN 0.655 nan 8.300 nan 0.000 0.509 363 D N 1.526 121.982 120.400 0.093 0.000 2.802 363 D HA -0.177 4.463 4.640 0.000 0.000 0.229 363 D C -0.301 176.043 176.300 0.073 0.000 1.203 363 D CA 0.297 54.334 54.000 0.061 0.000 0.712 363 D CB -0.430 40.392 40.800 0.037 0.000 0.973 363 D HN -0.033 nan 8.370 nan 0.000 0.407 364 V N 1.384 121.345 119.914 0.078 0.000 2.583 364 V HA 0.172 4.292 4.120 0.000 0.000 0.287 364 V C 1.126 177.242 176.094 0.036 0.000 1.051 364 V CA -0.182 62.154 62.300 0.059 0.000 1.010 364 V CB 1.580 33.440 31.823 0.063 0.000 0.988 364 V HN 0.537 nan 8.190 nan 0.000 0.478 365 E N 0.000 120.216 120.200 0.026 0.000 2.725 365 E HA 0.000 4.350 4.350 0.000 0.000 0.291 365 E CA 0.000 56.411 56.400 0.018 0.000 0.976 365 E CB 0.000 29.708 29.700 0.013 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440