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 2r40_1_A DATA FIRST_RESID 206 DATA SEQUENCE QELSIERLLE MESLVADPSE EFQFLRVGPD SNVPPKFRAP VSSLCQIGNK DATA SEQUENCE QIAALVVWAR DIPHFSQLEM EDQILLIKGS WNELLLFAIA WRSMEFLTXX DATA SEQUENCE XXXXXXXXXX TTSPPQLMCL MPGMTLHRNS ALQAGVGQIF DRVLSELSLK DATA SEQUENCE MRTLRVDQAE YVALKAIILL NPDVKGLKNR QEVEVLREKM FLCLDEYCRR DATA SEQUENCE SRSSEEGRFA ALLLRLPALR SISLKSFEHL FFFHLVADTS IAGYIRDALR 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 206 Q HA 0.000 nan 4.340 nan 0.000 0.214 206 Q C 0.000 175.926 176.000 -0.123 0.000 1.003 206 Q CA 0.000 55.751 55.803 -0.086 0.000 1.022 206 Q CB 0.000 28.669 28.738 -0.115 0.000 1.108 207 E N 2.851 123.034 120.200 -0.029 0.000 2.214 207 E HA 0.318 4.665 4.350 -0.004 0.000 0.274 207 E C -0.487 176.130 176.600 0.028 0.000 0.977 207 E CA -0.817 55.617 56.400 0.058 0.000 0.827 207 E CB 1.451 31.202 29.700 0.084 0.000 1.130 207 E HN 0.755 nan 8.360 nan 0.000 0.394 208 L N 3.261 124.548 121.223 0.107 0.000 2.565 208 L HA 0.007 4.345 4.340 -0.004 0.000 0.275 208 L C 0.037 176.932 176.870 0.041 0.000 1.137 208 L CA 0.454 55.334 54.840 0.065 0.000 0.915 208 L CB -0.214 41.919 42.059 0.123 0.000 1.232 208 L HN 0.465 nan 8.230 nan 0.000 0.473 209 S N 3.008 118.717 115.700 0.015 0.000 2.588 209 S HA 0.428 4.895 4.470 -0.004 0.000 0.275 209 S C 0.853 175.456 174.600 0.004 0.000 1.130 209 S CA -0.944 57.269 58.200 0.020 0.000 0.855 209 S CB 1.425 64.642 63.200 0.028 0.000 1.116 209 S HN 0.477 nan 8.310 nan 0.000 0.472 210 I N 1.147 121.719 120.570 0.004 0.000 2.335 210 I HA -0.157 4.011 4.170 -0.004 0.000 0.251 210 I C 2.728 178.838 176.117 -0.012 0.000 1.129 210 I CA 1.715 62.997 61.300 -0.030 0.000 1.402 210 I CB -0.292 37.661 38.000 -0.078 0.000 1.069 210 I HN 0.926 nan 8.210 nan 0.000 0.424 211 E N 1.149 121.359 120.200 0.017 0.000 2.058 211 E HA -0.318 4.029 4.350 -0.004 0.000 0.194 211 E C 2.276 178.886 176.600 0.016 0.000 0.997 211 E CA 1.557 57.973 56.400 0.026 0.000 0.801 211 E CB 0.027 29.748 29.700 0.035 0.000 0.746 211 E HN 0.225 nan 8.360 nan 0.000 0.450 212 R N 0.478 120.982 120.500 0.006 0.000 2.090 212 R HA -0.025 4.313 4.340 -0.004 0.000 0.228 212 R C 2.254 178.553 176.300 -0.001 0.000 1.110 212 R CA 1.124 57.221 56.100 -0.005 0.000 0.973 212 R CB -0.505 29.781 30.300 -0.025 0.000 0.869 212 R HN 0.246 nan 8.270 nan 0.000 0.440 213 L N 0.048 121.272 121.223 0.001 0.000 2.083 213 L HA -0.138 4.199 4.340 -0.004 0.000 0.209 213 L C 2.038 178.946 176.870 0.064 0.000 1.083 213 L CA 0.596 55.458 54.840 0.037 0.000 0.752 213 L CB -0.567 41.511 42.059 0.030 0.000 0.899 213 L HN 0.196 nan 8.230 nan 0.000 0.433 214 L N 0.538 121.780 121.223 0.032 0.000 2.017 214 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 214 L C 2.583 179.484 176.870 0.052 0.000 1.073 214 L CA 1.907 56.770 54.840 0.037 0.000 0.745 214 L CB -0.740 41.334 42.059 0.025 0.000 0.894 214 L HN 0.452 nan 8.230 nan 0.000 0.432 215 E N -2.083 118.143 120.200 0.043 0.000 2.511 215 E HA -0.163 4.184 4.350 -0.004 0.000 0.196 215 E C 1.798 178.430 176.600 0.053 0.000 1.066 215 E CA 0.496 56.921 56.400 0.041 0.000 0.871 215 E CB -0.238 29.478 29.700 0.027 0.000 0.863 215 E HN 0.501 nan 8.360 nan 0.000 0.520 216 M N 0.412 120.059 119.600 0.078 0.000 2.492 216 M HA 0.046 4.524 4.480 -0.004 0.000 0.255 216 M C 1.496 177.901 176.300 0.175 0.000 1.139 216 M CA 0.329 55.701 55.300 0.119 0.000 1.096 216 M CB 0.484 33.160 32.600 0.126 0.000 1.360 216 M HN -0.001 nan 8.290 nan 0.000 0.480 217 E N 0.601 120.884 120.200 0.138 0.000 2.150 217 E HA -0.060 4.287 4.350 -0.004 0.000 0.193 217 E C 1.119 177.764 176.600 0.076 0.000 0.985 217 E CA 1.036 57.497 56.400 0.101 0.000 0.814 217 E CB -0.149 29.600 29.700 0.082 0.000 0.752 217 E HN 0.392 nan 8.360 nan 0.000 0.466 218 S N 0.779 116.520 115.700 0.068 0.000 2.849 218 S HA 0.371 4.838 4.470 -0.004 0.000 0.244 218 S C 0.368 174.997 174.600 0.049 0.000 1.297 218 S CA -0.220 58.011 58.200 0.052 0.000 1.241 218 S CB -0.532 62.694 63.200 0.043 0.000 0.958 218 S HN 0.000 nan 8.310 nan 0.000 0.489 219 L N 0.713 121.971 121.223 0.059 0.000 2.431 219 L HA 0.576 4.913 4.340 -0.004 0.000 0.266 219 L C -0.907 175.994 176.870 0.053 0.000 0.978 219 L CA -1.038 53.834 54.840 0.053 0.000 0.822 219 L CB 2.302 44.398 42.059 0.060 0.000 1.310 219 L HN 0.018 nan 8.230 nan 0.000 0.409 220 V N 1.952 121.889 119.914 0.038 0.000 2.394 220 V HA 0.536 4.654 4.120 -0.004 0.000 0.282 220 V C 0.654 176.767 176.094 0.031 0.000 1.031 220 V CA -0.687 61.632 62.300 0.031 0.000 0.881 220 V CB 1.490 33.325 31.823 0.020 0.000 0.982 220 V HN 0.875 nan 8.190 nan 0.000 0.451 221 A N 3.308 126.147 122.820 0.032 0.000 2.520 221 A HA 0.190 4.507 4.320 -0.004 0.000 0.235 221 A C 0.209 177.800 177.584 0.012 0.000 1.065 221 A CA 0.022 52.075 52.037 0.028 0.000 0.764 221 A CB -0.101 18.914 19.000 0.025 0.000 1.002 221 A HN 0.966 nan 8.150 nan 0.000 0.502 222 D N 1.458 121.864 120.400 0.009 0.000 2.389 222 D HA 0.368 5.005 4.640 -0.004 0.000 0.247 222 D C -1.374 174.913 176.300 -0.021 0.000 1.128 222 D CA -1.083 52.915 54.000 -0.004 0.000 0.884 222 D CB 0.871 41.669 40.800 -0.003 0.000 1.194 222 D HN 0.221 nan 8.370 nan 0.000 0.441 223 P HA -0.029 nan 4.420 nan 0.000 0.218 223 P C -0.043 177.217 177.300 -0.066 0.000 1.149 223 P CA 0.564 63.640 63.100 -0.040 0.000 0.817 223 P CB 0.329 32.010 31.700 -0.032 0.000 0.785 224 S N 0.558 116.217 115.700 -0.069 0.000 3.983 224 S HA 0.100 4.567 4.470 -0.004 0.000 0.194 224 S C 0.367 174.874 174.600 -0.156 0.000 1.464 224 S CA 0.010 58.149 58.200 -0.101 0.000 1.021 224 S CB -1.073 62.083 63.200 -0.074 0.000 1.424 224 S HN 0.199 nan 8.310 nan 0.000 0.473 225 E N 1.743 121.821 120.200 -0.203 0.000 3.909 225 E HA 0.059 4.407 4.350 -0.004 0.000 0.236 225 E C -0.810 175.521 176.600 -0.448 0.000 1.222 225 E CA -0.196 55.997 56.400 -0.345 0.000 1.205 225 E CB 0.237 29.850 29.700 -0.144 0.000 1.249 225 E HN 0.260 nan 8.360 nan 0.000 0.411 226 E N 1.534 121.443 120.200 -0.485 0.000 1.791 226 E HA 0.072 4.420 4.350 -0.004 0.000 0.263 226 E C -0.763 175.567 176.600 -0.451 0.000 1.213 226 E CA 0.302 56.493 56.400 -0.349 0.000 0.991 226 E CB -0.186 29.376 29.700 -0.230 0.000 1.068 226 E HN 0.220 nan 8.360 nan 0.000 0.417 227 F N 0.801 120.654 119.950 -0.161 0.000 2.482 227 F HA 0.198 4.723 4.527 -0.003 0.000 0.331 227 F C 1.100 176.727 175.800 -0.289 0.000 1.115 227 F CA -0.957 56.805 58.000 -0.398 0.000 0.955 227 F CB 1.484 40.300 39.000 -0.308 0.000 1.136 227 F HN 0.060 nan 8.300 nan 0.000 0.452 228 Q N 4.157 123.786 119.800 -0.286 0.000 3.091 228 Q HA 0.134 4.471 4.340 -0.004 0.000 0.301 228 Q C 0.618 176.684 176.000 0.110 0.000 1.337 228 Q CA -0.147 55.638 55.803 -0.030 0.000 1.083 228 Q CB 0.033 28.776 28.738 0.008 0.000 1.477 228 Q HN 0.664 nan 8.270 nan 0.000 0.537 229 F N 0.241 120.169 119.950 -0.037 0.000 2.126 229 F HA -0.154 4.371 4.527 -0.004 0.000 0.299 229 F C 0.951 176.740 175.800 -0.019 0.000 1.096 229 F CA 1.050 59.024 58.000 -0.043 0.000 1.255 229 F CB 0.148 38.938 39.000 -0.350 0.000 0.997 229 F HN 0.237 nan 8.300 nan 0.000 0.479 230 L N 1.185 122.519 121.223 0.185 0.000 2.346 230 L HA 0.593 4.931 4.340 -0.004 0.000 0.276 230 L C -0.361 176.571 176.870 0.104 0.000 1.006 230 L CA -0.941 53.979 54.840 0.133 0.000 0.817 230 L CB 1.757 43.887 42.059 0.118 0.000 1.272 230 L HN -0.039 nan 8.230 nan 0.000 0.421 231 R N 2.047 122.605 120.500 0.098 0.000 2.664 231 R HA 0.333 4.671 4.340 -0.004 0.000 0.260 231 R C -1.891 174.463 176.300 0.090 0.000 1.062 231 R CA -0.716 55.434 56.100 0.083 0.000 0.902 231 R CB 0.702 31.050 30.300 0.080 0.000 1.258 231 R HN 0.266 nan 8.270 nan 0.000 0.465 232 V N 2.679 122.641 119.914 0.079 0.000 2.446 232 V HA 0.308 4.426 4.120 -0.004 0.000 0.276 232 V C 1.425 177.568 176.094 0.082 0.000 1.030 232 V CA 0.841 63.194 62.300 0.088 0.000 1.033 232 V CB 0.535 32.402 31.823 0.073 0.000 0.993 232 V HN 0.812 nan 8.190 nan 0.000 0.477 233 G N 6.487 115.346 108.800 0.098 0.000 2.653 233 G HA2 0.307 4.265 3.960 -0.004 0.000 0.265 233 G HA3 0.307 4.265 3.960 -0.004 0.000 0.265 233 G C -1.405 173.520 174.900 0.042 0.000 1.237 233 G CA -0.703 44.439 45.100 0.070 0.000 0.946 233 G HN 0.628 nan 8.290 nan 0.000 0.522 234 P HA 0.053 nan 4.420 nan 0.000 0.227 234 P C 0.949 178.236 177.300 -0.022 0.000 1.161 234 P CA 0.904 64.006 63.100 0.003 0.000 0.788 234 P CB 0.275 31.975 31.700 -0.001 0.000 0.822 235 D N -0.632 119.729 120.400 -0.065 0.000 2.348 235 D HA -0.038 4.599 4.640 -0.004 0.000 0.211 235 D C 0.479 176.702 176.300 -0.129 0.000 0.998 235 D CA 0.252 54.159 54.000 -0.154 0.000 0.873 235 D CB -0.961 39.650 40.800 -0.316 0.000 0.925 235 D HN 0.122 nan 8.370 nan 0.000 0.524 236 S N 0.921 116.623 115.700 0.003 0.000 2.558 236 S HA -0.043 4.425 4.470 -0.004 0.000 0.291 236 S C 0.646 175.329 174.600 0.138 0.000 1.306 236 S CA -0.155 58.136 58.200 0.151 0.000 1.056 236 S CB 0.196 63.500 63.200 0.174 0.000 0.836 236 S HN 0.382 nan 8.310 nan 0.000 0.504 237 N N 0.933 119.743 118.700 0.184 0.000 2.314 237 N HA 0.141 4.878 4.740 -0.004 0.000 0.200 237 N C -0.477 175.173 175.510 0.234 0.000 1.135 237 N CA -0.385 52.748 53.050 0.138 0.000 0.835 237 N CB 0.035 38.522 38.487 0.001 0.000 0.989 237 N HN 0.380 nan 8.380 nan 0.000 0.478 238 V N 2.021 122.087 119.914 0.253 0.000 2.529 238 V HA 0.120 4.238 4.120 -0.004 0.000 0.292 238 V C -1.829 174.371 176.094 0.177 0.000 1.028 238 V CA -1.270 61.155 62.300 0.209 0.000 1.074 238 V CB 0.401 32.305 31.823 0.136 0.000 0.958 238 V HN 0.186 nan 8.190 nan 0.000 0.481 239 P HA 0.133 nan 4.420 nan 0.000 0.266 239 P C -1.998 175.381 177.300 0.132 0.000 1.195 239 P CA -1.140 62.072 63.100 0.186 0.000 0.768 239 P CB 0.084 31.952 31.700 0.280 0.000 0.838 240 P HA -0.278 nan 4.420 nan 0.000 0.217 240 P C 1.415 178.689 177.300 -0.043 0.000 1.162 240 P CA 2.196 65.304 63.100 0.014 0.000 0.901 240 P CB -0.332 31.366 31.700 -0.003 0.000 0.793 241 K N -1.266 119.051 120.400 -0.138 0.000 2.160 241 K HA -0.143 4.175 4.320 -0.004 0.000 0.206 241 K C 1.241 177.580 176.600 -0.435 0.000 1.047 241 K CA 1.701 57.778 56.287 -0.349 0.000 0.930 241 K CB -1.110 31.053 32.500 -0.563 0.000 0.720 241 K HN 0.193 nan 8.250 nan 0.000 0.450 242 F N 1.218 121.166 119.950 -0.004 0.000 2.641 242 F HA 0.270 4.795 4.527 -0.004 0.000 0.302 242 F C 1.869 177.659 175.800 -0.016 0.000 1.098 242 F CA -0.523 57.467 58.000 -0.016 0.000 1.318 242 F CB 0.276 39.258 39.000 -0.029 0.000 1.035 242 F HN -0.135 nan 8.300 nan 0.000 0.551 243 R N 0.552 121.117 120.500 0.107 0.000 2.092 243 R HA -0.052 4.286 4.340 -0.004 0.000 0.231 243 R C 2.323 178.657 176.300 0.056 0.000 1.119 243 R CA 1.200 57.346 56.100 0.075 0.000 0.970 243 R CB -1.075 29.254 30.300 0.048 0.000 0.864 243 R HN 0.333 nan 8.270 nan 0.000 0.440 244 A N 1.925 124.768 122.820 0.037 0.000 1.841 244 A HA -0.066 4.252 4.320 -0.004 0.000 0.214 244 A C -0.404 177.203 177.584 0.038 0.000 1.195 244 A CA 1.019 53.071 52.037 0.025 0.000 0.611 244 A CB -1.521 17.480 19.000 0.002 0.000 0.835 244 A HN 0.178 nan 8.150 nan 0.000 0.443 245 P HA -0.128 nan 4.420 nan 0.000 0.215 245 P C 1.628 178.956 177.300 0.047 0.000 1.157 245 P CA 1.589 64.728 63.100 0.064 0.000 0.874 245 P CB -0.176 31.596 31.700 0.121 0.000 0.790 246 V N -0.578 119.367 119.914 0.052 0.000 2.358 246 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 246 V C 2.630 178.742 176.094 0.030 0.000 1.047 246 V CA 2.305 64.619 62.300 0.023 0.000 1.035 246 V CB -1.461 30.366 31.823 0.007 0.000 0.658 246 V HN 0.209 nan 8.190 nan 0.000 0.452 247 S N -0.352 115.370 115.700 0.038 0.000 2.356 247 S HA -0.213 4.254 4.470 -0.004 0.000 0.223 247 S C 2.314 176.930 174.600 0.027 0.000 1.032 247 S CA 1.991 60.212 58.200 0.035 0.000 1.005 247 S CB -0.312 62.908 63.200 0.033 0.000 0.867 247 S HN 0.614 nan 8.310 nan 0.000 0.449 248 S N 1.445 117.158 115.700 0.023 0.000 2.365 248 S HA -0.055 4.412 4.470 -0.004 0.000 0.225 248 S C 1.763 176.372 174.600 0.015 0.000 1.039 248 S CA 1.519 59.728 58.200 0.016 0.000 1.033 248 S CB -0.518 62.691 63.200 0.014 0.000 0.887 248 S HN 0.472 nan 8.310 nan 0.000 0.447 249 L N 0.447 121.681 121.223 0.017 0.000 2.141 249 L HA -0.128 4.209 4.340 -0.004 0.000 0.209 249 L C 2.560 179.444 176.870 0.023 0.000 1.094 249 L CA 0.700 55.549 54.840 0.016 0.000 0.763 249 L CB -0.794 41.271 42.059 0.010 0.000 0.908 249 L HN 0.426 nan 8.230 nan 0.000 0.437 250 C N -0.574 118.744 119.300 0.031 0.000 2.429 250 C HA -0.180 4.278 4.460 -0.004 0.000 0.277 250 C C 2.918 177.928 174.990 0.034 0.000 1.262 250 C CA 0.767 59.811 59.018 0.044 0.000 1.733 250 C CB -0.770 27.002 27.740 0.053 0.000 2.010 250 C HN 0.565 nan 8.230 nan 0.000 0.483 251 Q N 0.832 120.645 119.800 0.023 0.000 2.084 251 Q HA -0.123 4.215 4.340 -0.004 0.000 0.202 251 Q C 2.048 178.049 176.000 0.002 0.000 0.978 251 Q CA 1.742 57.551 55.803 0.010 0.000 0.844 251 Q CB -0.353 28.388 28.738 0.006 0.000 0.898 251 Q HN 0.692 nan 8.270 nan 0.000 0.426 252 I N 0.316 120.889 120.570 0.005 0.000 2.226 252 I HA -0.205 3.962 4.170 -0.004 0.000 0.245 252 I C 2.377 178.494 176.117 -0.001 0.000 1.100 252 I CA 1.219 62.519 61.300 0.001 0.000 1.374 252 I CB -0.582 37.419 38.000 0.003 0.000 1.057 252 I HN 0.283 nan 8.210 nan 0.000 0.413 253 G N 0.567 109.373 108.800 0.010 0.000 2.408 253 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.217 253 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.217 253 G C 1.433 176.315 174.900 -0.030 0.000 1.150 253 G CA 0.576 45.682 45.100 0.011 0.000 0.776 253 G HN 0.284 nan 8.290 nan 0.000 0.542 254 N N 0.735 119.421 118.700 -0.023 0.000 2.149 254 N HA -0.063 4.674 4.740 -0.004 0.000 0.188 254 N C 2.088 177.558 175.510 -0.066 0.000 1.019 254 N CA 0.908 53.931 53.050 -0.044 0.000 0.857 254 N CB -0.259 38.237 38.487 0.016 0.000 0.997 254 N HN 0.356 nan 8.380 nan 0.000 0.426 255 K N 0.853 121.228 120.400 -0.042 0.000 2.032 255 K HA -0.122 4.196 4.320 -0.004 0.000 0.209 255 K C 2.124 178.697 176.600 -0.046 0.000 1.048 255 K CA 1.264 57.528 56.287 -0.039 0.000 0.927 255 K CB -0.071 32.414 32.500 -0.025 0.000 0.712 255 K HN 0.252 nan 8.250 nan 0.000 0.441 256 Q N 0.457 120.230 119.800 -0.045 0.000 2.050 256 Q HA -0.124 4.214 4.340 -0.004 0.000 0.202 256 Q C 2.125 178.080 176.000 -0.075 0.000 0.980 256 Q CA 1.425 57.203 55.803 -0.043 0.000 0.840 256 Q CB -0.099 28.627 28.738 -0.021 0.000 0.898 256 Q HN 0.290 nan 8.270 nan 0.000 0.424 257 I N 0.544 121.025 120.570 -0.148 0.000 2.151 257 I HA -0.344 3.823 4.170 -0.004 0.000 0.243 257 I C 2.365 178.335 176.117 -0.244 0.000 1.080 257 I CA 1.169 62.288 61.300 -0.303 0.000 1.339 257 I CB -0.413 37.116 38.000 -0.784 0.000 1.039 257 I HN 0.209 nan 8.210 nan 0.000 0.409 258 A N 0.518 123.238 122.820 -0.167 0.000 1.933 258 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 258 A C 2.517 180.105 177.584 0.006 0.000 1.175 258 A CA 1.856 53.870 52.037 -0.037 0.000 0.628 258 A CB -0.826 18.170 19.000 -0.007 0.000 0.814 258 A HN 0.456 nan 8.150 nan 0.000 0.444 259 A N -0.404 122.412 122.820 -0.006 0.000 1.930 259 A HA 0.007 4.324 4.320 -0.004 0.000 0.217 259 A C 2.116 179.744 177.584 0.073 0.000 1.175 259 A CA 1.404 53.457 52.037 0.027 0.000 0.627 259 A CB -0.513 18.488 19.000 0.002 0.000 0.815 259 A HN 0.473 nan 8.150 nan 0.000 0.443 260 L N -0.623 120.627 121.223 0.046 0.000 2.156 260 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 260 L C 2.437 179.441 176.870 0.223 0.000 1.095 260 L CA 0.625 55.541 54.840 0.127 0.000 0.770 260 L CB -0.389 41.707 42.059 0.062 0.000 0.914 260 L HN 0.240 nan 8.230 nan 0.000 0.439 261 V N -0.223 119.763 119.914 0.121 0.000 2.307 261 V HA -0.234 3.883 4.120 -0.004 0.000 0.245 261 V C 2.518 178.672 176.094 0.100 0.000 1.045 261 V CA 1.823 64.195 62.300 0.119 0.000 1.024 261 V CB -0.436 31.464 31.823 0.129 0.000 0.651 261 V HN 0.450 nan 8.190 nan 0.000 0.449 262 V N -1.652 118.327 119.914 0.109 0.000 2.515 262 V HA -0.246 3.871 4.120 -0.004 0.000 0.250 262 V C 2.056 178.197 176.094 0.078 0.000 1.058 262 V CA 1.986 64.336 62.300 0.084 0.000 1.064 262 V CB -1.060 30.809 31.823 0.078 0.000 0.675 262 V HN 0.687 nan 8.190 nan 0.000 0.461 263 W N 1.640 122.901 121.300 -0.065 0.000 2.353 263 W HA -0.072 4.585 4.660 -0.005 0.000 0.319 263 W C 2.566 178.979 176.519 -0.177 0.000 1.207 263 W CA 2.840 60.127 57.345 -0.096 0.000 1.291 263 W CB -0.689 28.721 29.460 -0.084 0.000 1.159 263 W HN 0.326 nan 8.180 nan 0.000 0.478 264 A N 1.192 123.835 122.820 -0.296 0.000 1.883 264 A HA -0.280 4.038 4.320 -0.004 0.000 0.217 264 A C 2.131 179.130 177.584 -0.975 0.000 1.186 264 A CA 2.441 53.945 52.037 -0.887 0.000 0.624 264 A CB -1.297 17.354 19.000 -0.581 0.000 0.822 264 A HN 0.525 nan 8.150 nan 0.000 0.444 265 R N -0.601 119.652 120.500 -0.412 0.000 2.170 265 R HA -0.172 4.166 4.340 -0.004 0.000 0.242 265 R C 0.393 176.652 176.300 -0.068 0.000 1.145 265 R CA 1.974 58.033 56.100 -0.068 0.000 0.984 265 R CB -0.310 30.026 30.300 0.060 0.000 0.869 265 R HN 0.399 nan 8.270 nan 0.000 0.455 266 D N 0.166 120.440 120.400 -0.210 0.000 2.369 266 D HA 0.128 4.766 4.640 -0.004 0.000 0.211 266 D C 0.164 176.312 176.300 -0.254 0.000 1.077 266 D CA -0.047 53.852 54.000 -0.168 0.000 0.842 266 D CB 0.234 40.962 40.800 -0.120 0.000 0.947 266 D HN 0.248 nan 8.370 nan 0.000 0.509 267 I N 2.773 123.094 120.570 -0.415 0.000 2.741 267 I HA -0.032 4.135 4.170 -0.004 0.000 0.288 267 I C -2.010 174.009 176.117 -0.164 0.000 1.192 267 I CA -1.274 59.794 61.300 -0.386 0.000 1.426 267 I CB 0.462 38.106 38.000 -0.593 0.000 1.367 267 I HN -0.327 nan 8.210 nan 0.000 0.563 268 P HA -0.088 nan 4.420 nan 0.000 0.261 268 P C -0.116 177.094 177.300 -0.150 0.000 1.173 268 P CA 0.754 63.706 63.100 -0.247 0.000 0.760 268 P CB 0.174 31.722 31.700 -0.254 0.000 0.783 269 H N -0.356 118.719 119.070 0.009 0.000 3.882 269 H HA -0.222 4.332 4.556 -0.004 0.000 0.165 269 H C 1.020 176.364 175.328 0.028 0.000 0.896 269 H CA 1.238 57.292 56.048 0.009 0.000 1.243 269 H CB -2.087 27.671 29.762 -0.005 0.000 0.958 269 H HN 0.459 nan 8.280 nan 0.000 0.400 270 F N 2.503 122.442 119.950 -0.019 0.000 2.163 270 F HA -0.148 4.376 4.527 -0.004 0.000 0.297 270 F C 2.655 178.437 175.800 -0.030 0.000 1.094 270 F CA 1.975 59.949 58.000 -0.044 0.000 1.290 270 F CB 0.003 38.936 39.000 -0.112 0.000 1.017 270 F HN 0.207 nan 8.300 nan 0.000 0.483 271 S N -0.696 115.081 115.700 0.128 0.000 2.507 271 S HA -0.168 4.300 4.470 -0.004 0.000 0.235 271 S C 1.533 176.113 174.600 -0.033 0.000 0.988 271 S CA 0.899 59.127 58.200 0.045 0.000 0.944 271 S CB -0.418 62.826 63.200 0.074 0.000 0.762 271 S HN 0.465 nan 8.310 nan 0.000 0.526 272 Q N 0.785 120.568 119.800 -0.028 0.000 2.424 272 Q HA 0.427 4.765 4.340 -0.004 0.000 0.204 272 Q C 0.210 176.168 176.000 -0.069 0.000 0.933 272 Q CA 0.148 55.937 55.803 -0.023 0.000 0.929 272 Q CB -0.263 28.495 28.738 0.033 0.000 1.037 272 Q HN 0.595 nan 8.270 nan 0.000 0.511 273 L N 0.973 122.105 121.223 -0.152 0.000 2.436 273 L HA 0.087 4.425 4.340 -0.004 0.000 0.265 273 L C 0.800 177.570 176.870 -0.168 0.000 1.168 273 L CA -0.647 54.077 54.840 -0.193 0.000 0.815 273 L CB 0.402 42.255 42.059 -0.344 0.000 1.109 273 L HN 0.083 nan 8.230 nan 0.000 0.462 274 E N 1.281 121.406 120.200 -0.124 0.000 2.760 274 E HA -0.189 4.159 4.350 -0.004 0.000 0.268 274 E C 0.688 177.223 176.600 -0.108 0.000 0.935 274 E CA 0.166 56.511 56.400 -0.093 0.000 0.960 274 E CB 0.567 30.224 29.700 -0.071 0.000 0.931 274 E HN 0.476 nan 8.360 nan 0.000 0.483 275 M N 4.326 123.885 119.600 -0.069 0.000 2.080 275 M HA -0.181 4.297 4.480 -0.004 0.000 0.260 275 M C 1.531 177.809 176.300 -0.037 0.000 1.068 275 M CA 1.885 57.155 55.300 -0.050 0.000 1.109 275 M CB -0.230 32.359 32.600 -0.019 0.000 1.342 275 M HN 0.521 nan 8.290 nan 0.000 0.405 276 E N -0.294 119.888 120.200 -0.030 0.000 2.110 276 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 276 E C 1.549 178.139 176.600 -0.017 0.000 0.988 276 E CA 1.371 57.761 56.400 -0.016 0.000 0.804 276 E CB -0.167 29.524 29.700 -0.015 0.000 0.745 276 E HN 0.572 nan 8.360 nan 0.000 0.458 277 D N 0.481 120.853 120.400 -0.047 0.000 2.117 277 D HA -0.135 4.502 4.640 -0.004 0.000 0.198 277 D C 1.936 178.197 176.300 -0.065 0.000 0.982 277 D CA 0.860 54.826 54.000 -0.057 0.000 0.828 277 D CB -0.219 40.526 40.800 -0.092 0.000 0.967 277 D HN 0.197 nan 8.370 nan 0.000 0.464 278 Q N 0.108 119.822 119.800 -0.144 0.000 2.077 278 Q HA -0.147 4.191 4.340 -0.004 0.000 0.206 278 Q C 2.438 178.526 176.000 0.147 0.000 0.989 278 Q CA 0.986 56.709 55.803 -0.133 0.000 0.853 278 Q CB -0.177 28.444 28.738 -0.194 0.000 0.907 278 Q HN 0.360 nan 8.270 nan 0.000 0.418 279 I N 0.163 120.794 120.570 0.101 0.000 2.208 279 I HA -0.288 3.880 4.170 -0.004 0.000 0.245 279 I C 1.968 178.176 176.117 0.151 0.000 1.097 279 I CA 0.746 62.125 61.300 0.132 0.000 1.363 279 I CB -0.211 37.833 38.000 0.074 0.000 1.051 279 I HN 0.186 nan 8.210 nan 0.000 0.413 280 L N 0.101 121.389 121.223 0.108 0.000 2.056 280 L HA -0.161 4.176 4.340 -0.004 0.000 0.207 280 L C 2.373 179.333 176.870 0.150 0.000 1.078 280 L CA 1.789 56.694 54.840 0.109 0.000 0.749 280 L CB -0.918 41.178 42.059 0.061 0.000 0.901 280 L HN 0.192 nan 8.230 nan 0.000 0.433 281 L N -1.335 119.987 121.223 0.166 0.000 2.083 281 L HA -0.233 4.105 4.340 -0.004 0.000 0.209 281 L C 2.401 179.429 176.870 0.263 0.000 1.083 281 L CA 1.263 56.230 54.840 0.213 0.000 0.752 281 L CB -0.462 41.763 42.059 0.276 0.000 0.899 281 L HN 0.211 nan 8.230 nan 0.000 0.433 282 I N -0.504 120.253 120.570 0.312 0.000 2.286 282 I HA -0.238 3.930 4.170 -0.004 0.000 0.245 282 I C 2.680 179.063 176.117 0.443 0.000 1.104 282 I CA 1.045 62.548 61.300 0.339 0.000 1.397 282 I CB -0.267 37.922 38.000 0.316 0.000 1.072 282 I HN 0.186 nan 8.210 nan 0.000 0.417 283 K N 1.177 121.823 120.400 0.410 0.000 2.057 283 K HA -0.158 4.159 4.320 -0.004 0.000 0.207 283 K C 2.074 178.925 176.600 0.418 0.000 1.049 283 K CA 1.657 58.250 56.287 0.510 0.000 0.931 283 K CB -0.360 32.330 32.500 0.317 0.000 0.714 283 K HN 0.399 nan 8.250 nan 0.000 0.440 284 G N -0.426 108.521 108.800 0.245 0.000 2.534 284 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.217 284 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.217 284 G C 1.265 176.222 174.900 0.094 0.000 1.128 284 G CA 1.021 46.204 45.100 0.138 0.000 0.784 284 G HN 0.483 nan 8.290 nan 0.000 0.542 285 S N -0.857 114.928 115.700 0.142 0.000 2.559 285 S HA 0.021 4.488 4.470 -0.004 0.000 0.226 285 S C 1.916 176.558 174.600 0.070 0.000 1.030 285 S CA 0.297 58.546 58.200 0.081 0.000 0.956 285 S CB -0.631 62.635 63.200 0.110 0.000 0.900 285 S HN 0.668 nan 8.310 nan 0.000 0.510 286 W N 2.883 124.266 121.300 0.138 0.000 2.338 286 W HA -0.118 4.539 4.660 -0.005 0.000 0.304 286 W C 1.476 178.021 176.519 0.043 0.000 1.212 286 W CA 1.229 58.621 57.345 0.079 0.000 1.264 286 W CB -1.318 28.183 29.460 0.068 0.000 1.142 286 W HN 0.458 nan 8.180 nan 0.000 0.512 287 N N 1.023 119.258 118.700 -0.775 0.000 2.084 287 N HA -0.217 4.520 4.740 -0.004 0.000 0.190 287 N C 1.821 177.135 175.510 -0.326 0.000 1.030 287 N CA 2.587 55.145 53.050 -0.821 0.000 0.849 287 N CB -0.383 37.283 38.487 -1.368 0.000 1.012 287 N HN 0.225 nan 8.380 nan 0.000 0.423 288 E N -0.014 120.056 120.200 -0.218 0.000 2.058 288 E HA -0.179 4.168 4.350 -0.004 0.000 0.194 288 E C 2.013 178.590 176.600 -0.037 0.000 0.997 288 E CA 1.129 57.463 56.400 -0.110 0.000 0.801 288 E CB -0.136 29.500 29.700 -0.106 0.000 0.746 288 E HN 0.395 nan 8.360 nan 0.000 0.450 289 L N 0.629 121.841 121.223 -0.019 0.000 2.042 289 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 289 L C 2.494 179.402 176.870 0.063 0.000 1.076 289 L CA 0.875 55.727 54.840 0.020 0.000 0.749 289 L CB -0.383 41.669 42.059 -0.010 0.000 0.893 289 L HN 0.216 nan 8.230 nan 0.000 0.432 290 L N -0.560 120.697 121.223 0.056 0.000 2.046 290 L HA -0.238 4.099 4.340 -0.004 0.000 0.208 290 L C 2.523 179.424 176.870 0.052 0.000 1.077 290 L CA 1.416 56.292 54.840 0.059 0.000 0.747 290 L CB -0.321 41.794 42.059 0.094 0.000 0.896 290 L HN 0.314 nan 8.230 nan 0.000 0.432 291 L N -1.794 119.452 121.223 0.037 0.000 2.109 291 L HA -0.232 4.106 4.340 -0.004 0.000 0.207 291 L C 2.490 179.444 176.870 0.139 0.000 1.086 291 L CA 0.894 55.760 54.840 0.044 0.000 0.760 291 L CB -0.479 41.580 42.059 -0.000 0.000 0.910 291 L HN 0.126 nan 8.230 nan 0.000 0.437 292 F N 0.868 120.817 119.950 -0.001 0.000 2.126 292 F HA -0.256 4.269 4.527 -0.004 0.000 0.299 292 F C 2.414 178.310 175.800 0.160 0.000 1.096 292 F CA 1.212 59.250 58.000 0.063 0.000 1.255 292 F CB -0.425 38.582 39.000 0.013 0.000 0.997 292 F HN 0.019 nan 8.300 nan 0.000 0.479 293 A N 0.104 123.023 122.820 0.164 0.000 1.929 293 A HA -0.101 4.217 4.320 -0.004 0.000 0.216 293 A C 2.335 179.947 177.584 0.045 0.000 1.176 293 A CA 1.558 53.658 52.037 0.104 0.000 0.628 293 A CB -1.073 17.973 19.000 0.075 0.000 0.816 293 A HN 0.425 nan 8.150 nan 0.000 0.444 294 I N -0.160 120.427 120.570 0.028 0.000 2.208 294 I HA -0.306 3.862 4.170 -0.004 0.000 0.245 294 I C 2.916 179.009 176.117 -0.040 0.000 1.097 294 I CA 1.150 62.443 61.300 -0.011 0.000 1.363 294 I CB -0.249 37.734 38.000 -0.028 0.000 1.051 294 I HN 0.367 nan 8.210 nan 0.000 0.413 295 A N 0.172 122.974 122.820 -0.031 0.000 1.929 295 A HA -0.236 4.081 4.320 -0.004 0.000 0.216 295 A C 2.255 179.793 177.584 -0.077 0.000 1.176 295 A CA 0.971 52.975 52.037 -0.054 0.000 0.628 295 A CB -0.957 18.041 19.000 -0.003 0.000 0.816 295 A HN 0.717 nan 8.150 nan 0.000 0.444 296 W N 0.739 121.825 121.300 -0.356 0.000 2.379 296 W HA -0.136 4.522 4.660 -0.004 0.000 0.307 296 W C 2.227 178.539 176.519 -0.345 0.000 1.200 296 W CA 1.503 58.553 57.345 -0.492 0.000 1.297 296 W CB -0.199 28.706 29.460 -0.925 0.000 1.140 296 W HN 0.290 nan 8.180 nan 0.000 0.507 297 R N 0.085 120.477 120.500 -0.179 0.000 2.115 297 R HA -0.104 4.233 4.340 -0.004 0.000 0.230 297 R C 2.204 178.426 176.300 -0.130 0.000 1.111 297 R CA 1.765 57.756 56.100 -0.182 0.000 0.976 297 R CB -0.508 29.774 30.300 -0.030 0.000 0.870 297 R HN 0.024 nan 8.270 nan 0.000 0.445 298 S N 0.674 116.326 115.700 -0.080 0.000 2.561 298 S HA 0.019 4.486 4.470 -0.004 0.000 0.225 298 S C 1.713 176.268 174.600 -0.075 0.000 0.977 298 S CA 0.512 58.724 58.200 0.020 0.000 0.926 298 S CB 0.057 63.226 63.200 -0.051 0.000 0.769 298 S HN 0.259 nan 8.310 nan 0.000 0.533 299 M N 1.319 120.779 119.600 -0.233 0.000 2.149 299 M HA -0.150 4.328 4.480 -0.004 0.000 0.261 299 M C 2.327 178.449 176.300 -0.297 0.000 1.064 299 M CA 1.353 56.486 55.300 -0.278 0.000 1.102 299 M CB -0.477 31.869 32.600 -0.423 0.000 1.369 299 M HN 0.355 nan 8.290 nan 0.000 0.408 300 E N 0.500 120.454 120.200 -0.410 0.000 2.160 300 E HA -0.188 4.159 4.350 -0.004 0.000 0.195 300 E C 1.174 177.429 176.600 -0.575 0.000 0.991 300 E CA 1.277 57.345 56.400 -0.553 0.000 0.810 300 E CB 0.058 29.291 29.700 -0.779 0.000 0.742 300 E HN 0.488 nan 8.360 nan 0.000 0.466 301 F N 0.344 120.212 119.950 -0.136 0.000 2.765 301 F HA 0.211 4.736 4.527 -0.004 0.000 0.302 301 F C 0.428 176.177 175.800 -0.086 0.000 1.111 301 F CA -0.027 57.915 58.000 -0.096 0.000 1.359 301 F CB 0.203 39.154 39.000 -0.083 0.000 1.097 301 F HN -0.137 nan 8.300 nan 0.000 0.577 302 L N 0.439 121.663 121.223 0.000 0.000 2.361 302 L HA 0.260 4.597 4.340 -0.004 0.000 0.278 302 L C 0.751 177.600 176.870 -0.036 0.000 1.113 302 L CA -0.057 54.772 54.840 -0.020 0.000 0.849 302 L CB 0.623 42.650 42.059 -0.054 0.000 1.155 302 L HN -0.031 nan 8.230 nan 0.000 0.452 317 T N 1.234 115.790 114.554 0.004 0.000 3.720 317 T HA -0.165 4.183 4.350 -0.004 0.000 0.381 317 T C 0.408 175.112 174.700 0.006 0.000 0.763 317 T CA 1.151 63.254 62.100 0.004 0.000 1.957 317 T CB -1.530 67.339 68.868 0.003 0.000 1.767 317 T HN 0.872 nan 8.240 nan 0.000 0.743 318 S N 2.409 118.114 115.700 0.008 0.000 2.561 318 S HA 0.261 4.729 4.470 -0.004 0.000 0.294 318 S C -1.079 173.528 174.600 0.012 0.000 1.294 318 S CA -0.981 57.226 58.200 0.011 0.000 1.055 318 S CB 0.292 63.500 63.200 0.012 0.000 0.819 318 S HN 0.458 nan 8.310 nan 0.000 0.503 319 P HA 0.243 nan 4.420 nan 0.000 0.268 319 P C -2.641 174.676 177.300 0.028 0.000 1.205 319 P CA -1.295 61.819 63.100 0.023 0.000 0.771 319 P CB -0.674 31.045 31.700 0.032 0.000 0.858 320 P HA -0.021 nan 4.420 nan 0.000 0.264 320 P C 0.654 177.993 177.300 0.065 0.000 1.179 320 P CA 0.547 63.663 63.100 0.027 0.000 0.763 320 P CB 0.239 31.939 31.700 -0.000 0.000 0.806 321 Q N 0.997 120.803 119.800 0.009 0.000 2.217 321 Q HA 0.230 4.567 4.340 -0.004 0.000 0.217 321 Q C -0.394 175.540 176.000 -0.110 0.000 0.844 321 Q CA 0.111 55.843 55.803 -0.118 0.000 0.957 321 Q CB 0.607 29.186 28.738 -0.265 0.000 1.127 321 Q HN 0.293 nan 8.270 nan 0.000 0.503 322 L N 1.066 122.299 121.223 0.016 0.000 2.439 322 L HA 0.492 4.829 4.340 -0.004 0.000 0.270 322 L C -1.074 175.737 176.870 -0.099 0.000 0.972 322 L CA -0.284 54.526 54.840 -0.049 0.000 0.836 322 L CB 2.034 44.004 42.059 -0.147 0.000 1.255 322 L HN 0.003 nan 8.230 nan 0.000 0.404 323 M N 4.919 124.457 119.600 -0.104 0.000 2.125 323 M HA 0.360 4.838 4.480 -0.004 0.000 0.321 323 M C -1.045 175.163 176.300 -0.153 0.000 0.983 323 M CA -0.372 54.805 55.300 -0.204 0.000 0.934 323 M CB 1.220 33.609 32.600 -0.352 0.000 1.542 323 M HN 0.732 nan 8.290 nan 0.000 0.424 324 C N 6.424 125.663 119.300 -0.101 0.000 2.492 324 C HA 0.197 4.655 4.460 -0.004 0.000 0.362 324 C C 1.413 176.385 174.990 -0.030 0.000 1.207 324 C CA -0.480 58.508 59.018 -0.050 0.000 1.626 324 C CB -1.143 26.695 27.740 0.164 0.000 2.239 324 C HN 1.075 nan 8.230 nan 0.000 0.547 325 L N 5.366 126.566 121.223 -0.039 0.000 2.156 325 L HA 0.219 4.557 4.340 -0.004 0.000 0.208 325 L C 0.960 177.829 176.870 -0.003 0.000 1.095 325 L CA 1.446 56.275 54.840 -0.018 0.000 0.770 325 L CB -0.335 41.716 42.059 -0.014 0.000 0.914 325 L HN 0.878 nan 8.230 nan 0.000 0.439 326 M N -4.697 114.905 119.600 0.003 0.000 2.755 326 M HA 0.416 4.894 4.480 -0.004 0.000 0.276 326 M C -2.736 173.580 176.300 0.028 0.000 1.129 326 M CA -1.520 53.788 55.300 0.013 0.000 0.832 326 M CB 1.177 33.780 32.600 0.005 0.000 1.700 326 M HN -0.417 nan 8.290 nan 0.000 0.518 327 P HA 0.127 nan 4.420 nan 0.000 0.257 327 P C 0.870 178.196 177.300 0.042 0.000 1.162 327 P CA 2.489 65.616 63.100 0.044 0.000 0.762 327 P CB 0.289 32.005 31.700 0.025 0.000 0.753 328 G N 2.738 111.580 108.800 0.069 0.000 2.383 328 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.229 328 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.229 328 G C 0.095 175.003 174.900 0.012 0.000 1.089 328 G CA 0.288 45.417 45.100 0.049 0.000 0.640 328 G HN 0.647 nan 8.290 nan 0.000 0.510 329 M N 2.748 122.343 119.600 -0.008 0.000 2.209 329 M HA 0.707 5.184 4.480 -0.004 0.000 0.355 329 M C 0.212 176.452 176.300 -0.101 0.000 1.171 329 M CA 0.575 55.849 55.300 -0.043 0.000 1.069 329 M CB 1.774 34.361 32.600 -0.022 0.000 1.622 329 M HN 0.661 nan 8.290 nan 0.000 0.459 330 T N 2.847 117.315 114.554 -0.143 0.000 2.916 330 T HA 0.658 5.006 4.350 -0.004 0.000 0.292 330 T C -0.967 173.683 174.700 -0.084 0.000 1.055 330 T CA -0.968 61.006 62.100 -0.209 0.000 1.009 330 T CB 1.377 69.983 68.868 -0.437 0.000 1.118 330 T HN 0.847 nan 8.240 nan 0.000 0.497 331 L N 2.006 123.211 121.223 -0.029 0.000 2.313 331 L HA 0.452 4.789 4.340 -0.004 0.000 0.283 331 L C -0.299 176.655 176.870 0.140 0.000 1.013 331 L CA -0.937 53.946 54.840 0.073 0.000 0.816 331 L CB 1.317 43.458 42.059 0.137 0.000 1.236 331 L HN 0.815 nan 8.230 nan 0.000 0.419 332 H N 4.154 123.213 119.070 -0.019 0.000 2.481 332 H HA 0.156 4.710 4.556 -0.004 0.000 0.339 332 H C 0.640 175.783 175.328 -0.308 0.000 1.131 332 H CA 0.048 56.052 56.048 -0.073 0.000 1.301 332 H CB 1.776 31.483 29.762 -0.090 0.000 1.476 332 H HN 0.709 nan 8.280 nan 0.000 0.529 333 R N 3.122 123.203 120.500 -0.698 0.000 2.096 333 R HA -0.193 4.144 4.340 -0.004 0.000 0.240 333 R C 1.522 177.536 176.300 -0.478 0.000 1.139 333 R CA 2.254 57.760 56.100 -0.991 0.000 0.952 333 R CB -0.094 29.837 30.300 -0.615 0.000 0.854 333 R HN 0.753 nan 8.270 nan 0.000 0.436 334 N N -0.534 118.137 118.700 -0.048 0.000 2.258 334 N HA -0.160 4.578 4.740 -0.004 0.000 0.187 334 N C 1.476 176.917 175.510 -0.115 0.000 1.012 334 N CA 1.484 54.511 53.050 -0.039 0.000 0.870 334 N CB -0.013 38.497 38.487 0.037 0.000 0.977 334 N HN 0.187 nan 8.380 nan 0.000 0.434 335 S N 0.338 115.960 115.700 -0.130 0.000 2.395 335 S HA 0.046 4.513 4.470 -0.004 0.000 0.225 335 S C 2.163 176.631 174.600 -0.219 0.000 1.027 335 S CA 0.656 58.763 58.200 -0.154 0.000 0.965 335 S CB -0.113 63.028 63.200 -0.099 0.000 0.812 335 S HN 0.446 nan 8.310 nan 0.000 0.482 336 A N 1.866 124.496 122.820 -0.317 0.000 1.902 336 A HA -0.004 4.314 4.320 -0.004 0.000 0.217 336 A C 2.089 179.532 177.584 -0.234 0.000 1.181 336 A CA 1.091 52.944 52.037 -0.306 0.000 0.623 336 A CB -0.778 17.903 19.000 -0.532 0.000 0.818 336 A HN 0.428 nan 8.150 nan 0.000 0.443 337 L N -0.939 120.137 121.223 -0.244 0.000 1.989 337 L HA -0.294 4.044 4.340 -0.004 0.000 0.211 337 L C 2.936 179.734 176.870 -0.120 0.000 1.071 337 L CA 1.895 56.643 54.840 -0.152 0.000 0.749 337 L CB -0.807 41.173 42.059 -0.132 0.000 0.890 337 L HN 0.471 nan 8.230 nan 0.000 0.431 338 Q N -0.280 119.434 119.800 -0.143 0.000 2.096 338 Q HA -0.252 4.086 4.340 -0.004 0.000 0.208 338 Q C 2.109 177.994 176.000 -0.191 0.000 0.993 338 Q CA 1.894 57.600 55.803 -0.162 0.000 0.862 338 Q CB -0.315 28.295 28.738 -0.214 0.000 0.915 338 Q HN 0.592 nan 8.270 nan 0.000 0.416 339 A N -0.243 122.447 122.820 -0.218 0.000 2.235 339 A HA 0.241 4.559 4.320 -0.004 0.000 0.208 339 A C 1.432 178.985 177.584 -0.053 0.000 1.172 339 A CA 0.764 52.675 52.037 -0.210 0.000 0.786 339 A CB -0.456 18.383 19.000 -0.268 0.000 0.804 339 A HN 0.516 nan 8.150 nan 0.000 0.479 340 G N -1.156 107.629 108.800 -0.025 0.000 2.168 340 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.257 340 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.257 340 G C 0.676 175.604 174.900 0.047 0.000 0.997 340 G CA 0.909 46.038 45.100 0.048 0.000 0.708 340 G HN 1.671 nan 8.290 nan 0.000 0.520 341 V N -2.395 117.489 119.914 -0.050 0.000 3.043 341 V HA 0.695 4.812 4.120 -0.004 0.000 0.357 341 V C 1.878 177.930 176.094 -0.071 0.000 1.372 341 V CA 0.922 63.136 62.300 -0.143 0.000 1.214 341 V CB 0.004 31.690 31.823 -0.228 0.000 1.224 341 V HN 0.662 nan 8.190 nan 0.000 0.507 342 G N 0.449 109.216 108.800 -0.055 0.000 2.446 342 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.217 342 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.217 342 G C 1.283 176.214 174.900 0.052 0.000 1.168 342 G CA 1.189 46.267 45.100 -0.038 0.000 0.771 342 G HN 0.521 nan 8.290 nan 0.000 0.551 343 Q N -0.444 119.379 119.800 0.038 0.000 2.045 343 Q HA -0.145 4.192 4.340 -0.004 0.000 0.206 343 Q C 2.542 178.580 176.000 0.062 0.000 0.991 343 Q CA 1.596 57.431 55.803 0.053 0.000 0.851 343 Q CB -0.239 28.533 28.738 0.056 0.000 0.911 343 Q HN 0.575 nan 8.270 nan 0.000 0.418 344 I N -0.067 120.527 120.570 0.039 0.000 2.315 344 I HA -0.248 3.920 4.170 -0.004 0.000 0.248 344 I C 2.098 178.243 176.117 0.048 0.000 1.117 344 I CA 0.709 62.022 61.300 0.023 0.000 1.404 344 I CB -0.063 37.907 38.000 -0.049 0.000 1.071 344 I HN 0.154 nan 8.210 nan 0.000 0.419 345 F N 1.799 121.700 119.950 -0.081 0.000 2.095 345 F HA -0.322 4.203 4.527 -0.004 0.000 0.298 345 F C 2.074 177.842 175.800 -0.054 0.000 1.104 345 F CA 2.159 60.115 58.000 -0.073 0.000 1.232 345 F CB -0.412 38.537 39.000 -0.085 0.000 0.987 345 F HN 0.146 nan 8.300 nan 0.000 0.475 346 D N -0.074 120.461 120.400 0.224 0.000 2.144 346 D HA -0.133 4.505 4.640 -0.004 0.000 0.199 346 D C 2.425 178.733 176.300 0.013 0.000 0.984 346 D CA 1.147 55.216 54.000 0.114 0.000 0.834 346 D CB -0.301 40.568 40.800 0.115 0.000 0.955 346 D HN 0.352 nan 8.370 nan 0.000 0.465 347 R N 0.161 120.668 120.500 0.012 0.000 2.090 347 R HA -0.027 4.310 4.340 -0.004 0.000 0.228 347 R C 2.392 178.676 176.300 -0.026 0.000 1.110 347 R CA 0.423 56.523 56.100 0.000 0.000 0.973 347 R CB -0.269 30.040 30.300 0.015 0.000 0.869 347 R HN 0.057 nan 8.270 nan 0.000 0.440 348 V N 1.648 121.523 119.914 -0.065 0.000 2.287 348 V HA -0.261 3.857 4.120 -0.004 0.000 0.248 348 V C 2.254 178.280 176.094 -0.112 0.000 1.053 348 V CA 1.770 64.014 62.300 -0.093 0.000 1.027 348 V CB -0.376 31.350 31.823 -0.162 0.000 0.646 348 V HN 0.317 nan 8.190 nan 0.000 0.447 349 L N 0.242 121.362 121.223 -0.172 0.000 2.240 349 L HA -0.071 4.267 4.340 -0.004 0.000 0.211 349 L C 2.584 179.410 176.870 -0.075 0.000 1.106 349 L CA 1.597 56.342 54.840 -0.160 0.000 0.793 349 L CB -0.504 41.416 42.059 -0.231 0.000 0.927 349 L HN 0.575 nan 8.230 nan 0.000 0.446 350 S N -0.725 114.949 115.700 -0.043 0.000 2.412 350 S HA -0.060 4.408 4.470 -0.004 0.000 0.223 350 S C 1.650 176.249 174.600 -0.002 0.000 1.048 350 S CA 0.179 58.370 58.200 -0.016 0.000 0.954 350 S CB -0.137 63.062 63.200 -0.002 0.000 0.840 350 S HN 0.384 nan 8.310 nan 0.000 0.503 351 E N 0.846 121.048 120.200 0.005 0.000 2.285 351 E HA 0.166 4.514 4.350 -0.004 0.000 0.194 351 E C 1.625 178.250 176.600 0.042 0.000 0.997 351 E CA 0.665 57.078 56.400 0.023 0.000 0.845 351 E CB -0.050 29.665 29.700 0.024 0.000 0.782 351 E HN 0.525 nan 8.360 nan 0.000 0.491 352 L N -0.672 120.571 121.223 0.034 0.000 2.783 352 L HA 0.077 4.414 4.340 -0.004 0.000 0.174 352 L C 2.347 179.238 176.870 0.035 0.000 1.235 352 L CA 0.142 55.023 54.840 0.068 0.000 0.862 352 L CB -0.379 41.735 42.059 0.092 0.000 1.249 352 L HN -0.083 nan 8.230 nan 0.000 0.518 353 S N 0.762 116.452 115.700 -0.017 0.000 2.351 353 S HA -0.209 4.258 4.470 -0.004 0.000 0.220 353 S C 1.812 176.384 174.600 -0.046 0.000 1.035 353 S CA 1.786 59.953 58.200 -0.054 0.000 1.031 353 S CB -0.434 62.711 63.200 -0.093 0.000 0.928 353 S HN 0.225 nan 8.310 nan 0.000 0.433 354 L N 1.620 122.821 121.223 -0.036 0.000 2.046 354 L HA -0.038 4.300 4.340 -0.004 0.000 0.208 354 L C 2.132 178.998 176.870 -0.007 0.000 1.077 354 L CA 1.780 56.603 54.840 -0.027 0.000 0.747 354 L CB -0.463 41.584 42.059 -0.020 0.000 0.896 354 L HN 0.061 nan 8.230 nan 0.000 0.432 355 K N -0.604 119.803 120.400 0.012 0.000 2.057 355 K HA -0.121 4.196 4.320 -0.004 0.000 0.207 355 K C 1.992 178.620 176.600 0.047 0.000 1.049 355 K CA 1.945 58.251 56.287 0.032 0.000 0.931 355 K CB -0.273 32.255 32.500 0.045 0.000 0.714 355 K HN 0.324 nan 8.250 nan 0.000 0.440 356 M N -0.536 119.099 119.600 0.058 0.000 2.374 356 M HA -0.084 4.394 4.480 -0.004 0.000 0.264 356 M C 2.176 178.502 176.300 0.045 0.000 1.067 356 M CA 1.268 56.622 55.300 0.090 0.000 1.103 356 M CB -0.086 32.594 32.600 0.135 0.000 1.402 356 M HN 0.078 nan 8.290 nan 0.000 0.444 357 R N 0.034 120.528 120.500 -0.010 0.000 2.062 357 R HA -0.073 4.265 4.340 -0.004 0.000 0.226 357 R C 1.990 178.283 176.300 -0.012 0.000 1.125 357 R CA 1.815 57.890 56.100 -0.042 0.000 0.966 357 R CB -0.255 30.000 30.300 -0.075 0.000 0.861 357 R HN 0.192 nan 8.270 nan 0.000 0.433 358 T N 1.537 116.091 114.554 0.000 0.000 2.720 358 T HA -0.144 4.204 4.350 -0.004 0.000 0.268 358 T C 1.652 176.369 174.700 0.027 0.000 1.037 358 T CA 1.323 63.429 62.100 0.011 0.000 1.144 358 T CB -0.146 68.730 68.868 0.013 0.000 0.864 358 T HN 0.183 nan 8.240 nan 0.000 0.444 359 L N 0.058 121.308 121.223 0.045 0.000 2.465 359 L HA 0.132 4.470 4.340 -0.004 0.000 0.224 359 L C 0.934 177.850 176.870 0.077 0.000 1.145 359 L CA 0.455 55.334 54.840 0.065 0.000 0.834 359 L CB -0.311 41.799 42.059 0.085 0.000 0.944 359 L HN 0.279 nan 8.230 nan 0.000 0.451 360 R N -0.170 120.368 120.500 0.064 0.000 3.422 360 R HA -0.142 4.196 4.340 -0.004 0.000 0.267 360 R C 0.048 176.427 176.300 0.133 0.000 1.074 360 R CA 0.468 56.610 56.100 0.070 0.000 0.718 360 R CB -1.888 28.446 30.300 0.057 0.000 1.157 360 R HN 0.266 nan 8.270 nan 0.000 0.440 361 V N 0.518 120.540 119.914 0.180 0.000 2.599 361 V HA 0.159 4.277 4.120 -0.004 0.000 0.300 361 V C 0.692 177.004 176.094 0.363 0.000 1.034 361 V CA 0.271 62.729 62.300 0.263 0.000 1.115 361 V CB 0.825 32.820 31.823 0.287 0.000 0.934 361 V HN 0.333 nan 8.190 nan 0.000 0.485 362 D N 3.337 123.923 120.400 0.310 0.000 2.478 362 D HA 0.200 4.838 4.640 -0.004 0.000 0.263 362 D C 0.851 177.315 176.300 0.273 0.000 1.153 362 D CA -0.394 53.810 54.000 0.340 0.000 1.038 362 D CB 0.884 41.841 40.800 0.261 0.000 1.120 362 D HN 0.556 nan 8.370 nan 0.000 0.564 363 Q N -0.668 119.286 119.800 0.256 0.000 2.170 363 Q HA -0.187 4.150 4.340 -0.004 0.000 0.203 363 Q C 1.906 177.874 176.000 -0.053 0.000 0.976 363 Q CA 1.530 57.383 55.803 0.083 0.000 0.858 363 Q CB -0.278 28.566 28.738 0.175 0.000 0.907 363 Q HN 0.646 nan 8.270 nan 0.000 0.433 364 A N 0.982 123.749 122.820 -0.089 0.000 1.877 364 A HA -0.233 4.085 4.320 -0.004 0.000 0.216 364 A C 1.767 179.149 177.584 -0.337 0.000 1.186 364 A CA 1.679 53.536 52.037 -0.301 0.000 0.620 364 A CB -0.532 18.077 19.000 -0.651 0.000 0.822 364 A HN 0.464 nan 8.150 nan 0.000 0.443 365 E N -1.657 118.394 120.200 -0.248 0.000 2.085 365 E HA -0.232 4.116 4.350 -0.004 0.000 0.194 365 E C 1.884 178.445 176.600 -0.064 0.000 0.994 365 E CA 1.578 57.923 56.400 -0.091 0.000 0.801 365 E CB -0.350 29.398 29.700 0.079 0.000 0.743 365 E HN 0.797 nan 8.360 nan 0.000 0.453 366 Y N 1.355 121.470 120.300 -0.308 0.000 2.145 366 Y HA -0.230 4.317 4.550 -0.004 0.000 0.286 366 Y C 2.215 177.946 175.900 -0.281 0.000 1.145 366 Y CA 1.583 59.391 58.100 -0.487 0.000 1.148 366 Y CB -0.340 37.280 38.460 -1.400 0.000 0.981 366 Y HN -0.021 nan 8.280 nan 0.000 0.507 367 V N -0.908 118.768 119.914 -0.397 0.000 2.667 367 V HA -0.033 4.084 4.120 -0.004 0.000 0.252 367 V C 2.334 178.326 176.094 -0.169 0.000 1.065 367 V CA 1.414 63.516 62.300 -0.331 0.000 1.083 367 V CB -1.712 30.040 31.823 -0.117 0.000 0.692 367 V HN 0.437 nan 8.190 nan 0.000 0.468 368 A N 1.103 123.836 122.820 -0.145 0.000 1.877 368 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 368 A C 2.232 179.763 177.584 -0.087 0.000 1.186 368 A CA 2.230 54.214 52.037 -0.089 0.000 0.620 368 A CB -0.721 18.237 19.000 -0.071 0.000 0.822 368 A HN 0.571 nan 8.150 nan 0.000 0.443 369 L N -0.806 120.361 121.223 -0.095 0.000 2.093 369 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 369 L C 2.570 179.316 176.870 -0.206 0.000 1.085 369 L CA 1.546 56.315 54.840 -0.119 0.000 0.755 369 L CB -0.407 41.635 42.059 -0.028 0.000 0.904 369 L HN 0.348 nan 8.230 nan 0.000 0.435 370 K N 0.110 120.392 120.400 -0.196 0.000 2.032 370 K HA -0.205 4.113 4.320 -0.004 0.000 0.209 370 K C 2.237 178.884 176.600 0.077 0.000 1.048 370 K CA 1.618 57.804 56.287 -0.167 0.000 0.927 370 K CB -0.312 31.972 32.500 -0.361 0.000 0.712 370 K HN 0.310 nan 8.250 nan 0.000 0.441 371 A N 1.162 124.052 122.820 0.118 0.000 1.930 371 A HA -0.126 4.191 4.320 -0.004 0.000 0.217 371 A C 2.086 179.652 177.584 -0.031 0.000 1.175 371 A CA 1.233 53.320 52.037 0.083 0.000 0.627 371 A CB -0.525 18.476 19.000 0.002 0.000 0.815 371 A HN 0.197 nan 8.150 nan 0.000 0.443 372 I N -0.385 120.126 120.570 -0.099 0.000 2.315 372 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 372 I C 2.238 178.284 176.117 -0.119 0.000 1.117 372 I CA 1.140 62.338 61.300 -0.169 0.000 1.404 372 I CB -0.311 37.568 38.000 -0.202 0.000 1.071 372 I HN 0.307 nan 8.210 nan 0.000 0.419 373 I N 0.227 120.724 120.570 -0.122 0.000 2.127 373 I HA -0.317 3.851 4.170 -0.004 0.000 0.241 373 I C 2.541 178.645 176.117 -0.022 0.000 1.075 373 I CA 1.398 62.630 61.300 -0.114 0.000 1.334 373 I CB -0.346 37.531 38.000 -0.205 0.000 1.040 373 I HN 0.229 nan 8.210 nan 0.000 0.405 374 L N 0.827 122.074 121.223 0.040 0.000 2.017 374 L HA -0.084 4.253 4.340 -0.004 0.000 0.208 374 L C 1.303 178.226 176.870 0.089 0.000 1.073 374 L CA 1.733 56.633 54.840 0.100 0.000 0.745 374 L CB -0.342 41.803 42.059 0.143 0.000 0.894 374 L HN 0.102 nan 8.230 nan 0.000 0.432 375 L N 1.815 123.062 121.223 0.041 0.000 2.437 375 L HA 0.142 4.479 4.340 -0.004 0.000 0.243 375 L C -0.217 176.655 176.870 0.003 0.000 1.346 375 L CA -0.139 54.722 54.840 0.035 0.000 1.233 375 L CB -1.157 40.898 42.059 -0.007 0.000 1.436 375 L HN 0.270 nan 8.230 nan 0.000 0.416 376 N N 2.670 121.390 118.700 0.033 0.000 2.485 376 N HA 0.263 5.000 4.740 -0.004 0.000 0.243 376 N C -1.792 173.736 175.510 0.030 0.000 0.987 376 N CA -2.199 50.866 53.050 0.025 0.000 0.940 376 N CB 1.563 40.068 38.487 0.030 0.000 1.122 376 N HN -0.005 nan 8.380 nan 0.000 0.509 377 P HA 0.116 nan 4.420 nan 0.000 0.241 377 P C -0.253 177.061 177.300 0.023 0.000 1.191 377 P CA 0.548 63.662 63.100 0.023 0.000 0.771 377 P CB 0.541 32.256 31.700 0.025 0.000 0.929 378 D N -0.636 119.781 120.400 0.027 0.000 2.328 378 D HA 0.048 4.685 4.640 -0.004 0.000 0.221 378 D C 0.334 176.646 176.300 0.020 0.000 1.072 378 D CA -0.010 54.004 54.000 0.023 0.000 0.850 378 D CB 0.181 40.996 40.800 0.025 0.000 0.922 378 D HN -0.005 nan 8.370 nan 0.000 0.516 379 V N 1.522 121.451 119.914 0.025 0.000 2.540 379 V HA -0.072 4.046 4.120 -0.004 0.000 0.297 379 V C 0.908 177.014 176.094 0.019 0.000 1.024 379 V CA -0.114 62.202 62.300 0.028 0.000 1.105 379 V CB 0.697 32.546 31.823 0.043 0.000 0.938 379 V HN -0.076 nan 8.190 nan 0.000 0.482 380 K N 3.661 124.070 120.400 0.015 0.000 2.383 380 K HA 0.405 4.723 4.320 -0.004 0.000 0.286 380 K C 1.057 177.662 176.600 0.009 0.000 1.051 380 K CA 0.936 57.228 56.287 0.008 0.000 0.974 380 K CB 0.237 32.739 32.500 0.002 0.000 0.968 380 K HN 1.044 nan 8.250 nan 0.000 0.475 381 G N 3.181 111.983 108.800 0.004 0.000 2.179 381 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.220 381 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.220 381 G C 0.056 174.956 174.900 0.000 0.000 0.990 381 G CA -0.411 44.690 45.100 0.002 0.000 0.646 381 G HN 0.532 nan 8.290 nan 0.000 0.517 382 L N 0.358 121.582 121.223 0.001 0.000 2.525 382 L HA 0.195 4.532 4.340 -0.004 0.000 0.278 382 L C 1.881 178.744 176.870 -0.012 0.000 1.218 382 L CA 0.363 55.200 54.840 -0.006 0.000 0.878 382 L CB 0.563 42.619 42.059 -0.004 0.000 1.127 382 L HN 0.185 nan 8.230 nan 0.000 0.492 383 K N 1.986 122.374 120.400 -0.019 0.000 2.017 383 K HA -0.035 4.283 4.320 -0.004 0.000 0.207 383 K C 0.410 176.997 176.600 -0.022 0.000 1.035 383 K CA 1.315 57.590 56.287 -0.020 0.000 0.947 383 K CB 0.009 32.494 32.500 -0.024 0.000 0.749 383 K HN 0.655 nan 8.250 nan 0.000 0.443 384 N N 1.700 120.382 118.700 -0.030 0.000 3.322 384 N HA 0.118 4.856 4.740 -0.004 0.000 0.290 384 N C 0.363 175.856 175.510 -0.028 0.000 1.297 384 N CA -0.205 52.827 53.050 -0.030 0.000 1.167 384 N CB 0.841 39.305 38.487 -0.037 0.000 1.434 384 N HN 0.078 nan 8.380 nan 0.000 0.526 385 R N 0.684 121.173 120.500 -0.018 0.000 2.140 385 R HA -0.252 4.086 4.340 -0.004 0.000 0.250 385 R C 1.281 177.575 176.300 -0.010 0.000 1.150 385 R CA 1.686 57.780 56.100 -0.011 0.000 0.966 385 R CB 0.062 30.360 30.300 -0.003 0.000 0.869 385 R HN 0.456 nan 8.270 nan 0.000 0.445 386 Q N 0.453 120.246 119.800 -0.012 0.000 2.170 386 Q HA -0.145 4.192 4.340 -0.004 0.000 0.203 386 Q C 1.716 177.704 176.000 -0.021 0.000 0.976 386 Q CA 1.452 57.248 55.803 -0.011 0.000 0.858 386 Q CB -0.021 28.710 28.738 -0.011 0.000 0.907 386 Q HN 0.542 nan 8.270 nan 0.000 0.433 387 E N -0.562 119.619 120.200 -0.031 0.000 2.274 387 E HA -0.084 4.263 4.350 -0.004 0.000 0.194 387 E C 1.918 178.491 176.600 -0.044 0.000 0.996 387 E CA 0.762 57.135 56.400 -0.045 0.000 0.840 387 E CB 0.292 29.960 29.700 -0.053 0.000 0.772 387 E HN 0.114 nan 8.360 nan 0.000 0.491 388 V N 0.919 120.813 119.914 -0.033 0.000 2.446 388 V HA -0.171 3.946 4.120 -0.004 0.000 0.244 388 V C 2.182 178.266 176.094 -0.016 0.000 1.039 388 V CA 1.394 63.682 62.300 -0.021 0.000 1.045 388 V CB -0.319 31.498 31.823 -0.010 0.000 0.681 388 V HN 0.183 nan 8.190 nan 0.000 0.459 389 E N 0.268 120.464 120.200 -0.007 0.000 2.085 389 E HA -0.205 4.142 4.350 -0.004 0.000 0.194 389 E C 2.206 178.807 176.600 0.003 0.000 0.994 389 E CA 1.620 58.026 56.400 0.010 0.000 0.801 389 E CB -0.050 29.664 29.700 0.024 0.000 0.743 389 E HN 0.424 nan 8.360 nan 0.000 0.453 390 V N 1.083 120.988 119.914 -0.016 0.000 2.407 390 V HA -0.259 3.858 4.120 -0.004 0.000 0.248 390 V C 2.262 178.329 176.094 -0.046 0.000 1.055 390 V CA 1.369 63.652 62.300 -0.029 0.000 1.049 390 V CB -0.362 31.428 31.823 -0.054 0.000 0.662 390 V HN 0.329 nan 8.190 nan 0.000 0.455 391 L N -0.499 120.694 121.223 -0.050 0.000 2.109 391 L HA -0.124 4.213 4.340 -0.004 0.000 0.207 391 L C 2.701 179.523 176.870 -0.079 0.000 1.086 391 L CA 1.648 56.461 54.840 -0.045 0.000 0.760 391 L CB -0.604 41.451 42.059 -0.006 0.000 0.910 391 L HN 0.252 nan 8.230 nan 0.000 0.437 392 R N 0.686 121.119 120.500 -0.112 0.000 2.075 392 R HA -0.153 4.184 4.340 -0.004 0.000 0.232 392 R C 2.102 178.187 176.300 -0.359 0.000 1.126 392 R CA 1.388 57.328 56.100 -0.267 0.000 0.963 392 R CB -0.019 30.136 30.300 -0.241 0.000 0.858 392 R HN 0.388 nan 8.270 nan 0.000 0.435 393 E N 0.349 120.501 120.200 -0.080 0.000 2.118 393 E HA -0.250 4.097 4.350 -0.004 0.000 0.195 393 E C 1.904 178.551 176.600 0.078 0.000 0.992 393 E CA 1.323 57.796 56.400 0.122 0.000 0.804 393 E CB -0.031 29.754 29.700 0.142 0.000 0.741 393 E HN 0.139 nan 8.360 nan 0.000 0.458 394 K N 0.600 121.001 120.400 0.003 0.000 2.063 394 K HA -0.163 4.154 4.320 -0.004 0.000 0.208 394 K C 1.961 178.566 176.600 0.009 0.000 1.048 394 K CA 1.325 57.618 56.287 0.010 0.000 0.928 394 K CB 0.021 32.515 32.500 -0.009 0.000 0.713 394 K HN -0.007 nan 8.250 nan 0.000 0.442 395 M N -0.418 119.137 119.600 -0.076 0.000 2.175 395 M HA -0.030 4.448 4.480 -0.004 0.000 0.264 395 M C 1.797 178.108 176.300 0.017 0.000 1.063 395 M CA 1.296 56.542 55.300 -0.090 0.000 1.119 395 M CB -0.856 31.618 32.600 -0.209 0.000 1.377 395 M HN 0.059 nan 8.290 nan 0.000 0.415 396 F N 0.235 120.263 119.950 0.130 0.000 2.134 396 F HA -0.204 4.321 4.527 -0.004 0.000 0.299 396 F C 2.228 178.128 175.800 0.167 0.000 1.097 396 F CA 0.885 59.029 58.000 0.239 0.000 1.264 396 F CB -1.228 37.917 39.000 0.242 0.000 1.001 396 F HN 0.036 nan 8.300 nan 0.000 0.479 397 L N -0.586 120.792 121.223 0.259 0.000 1.994 397 L HA -0.230 4.108 4.340 -0.004 0.000 0.208 397 L C 2.622 179.559 176.870 0.113 0.000 1.071 397 L CA 1.390 56.304 54.840 0.123 0.000 0.745 397 L CB -1.653 40.458 42.059 0.086 0.000 0.892 397 L HN 0.225 nan 8.230 nan 0.000 0.431 398 C N -0.720 118.650 119.300 0.117 0.000 2.376 398 C HA -0.222 4.236 4.460 -0.004 0.000 0.275 398 C C 2.805 177.898 174.990 0.172 0.000 1.200 398 C CA 0.873 59.961 59.018 0.117 0.000 1.756 398 C CB -1.066 26.720 27.740 0.075 0.000 2.050 398 C HN 0.532 nan 8.230 nan 0.000 0.460 399 L N 1.358 122.715 121.223 0.222 0.000 2.017 399 L HA -0.111 4.227 4.340 -0.004 0.000 0.208 399 L C 2.058 179.145 176.870 0.361 0.000 1.073 399 L CA 2.520 57.546 54.840 0.309 0.000 0.745 399 L CB -1.030 41.261 42.059 0.387 0.000 0.894 399 L HN 0.399 nan 8.230 nan 0.000 0.432 400 D N -1.124 119.418 120.400 0.238 0.000 2.097 400 D HA -0.263 4.374 4.640 -0.004 0.000 0.195 400 D C 2.114 178.424 176.300 0.016 0.000 0.989 400 D CA 1.359 55.317 54.000 -0.070 0.000 0.827 400 D CB -0.092 40.394 40.800 -0.524 0.000 0.966 400 D HN 0.522 nan 8.370 nan 0.000 0.456 401 E N -1.123 119.108 120.200 0.051 0.000 2.049 401 E HA -0.303 4.045 4.350 -0.004 0.000 0.198 401 E C 2.008 178.668 176.600 0.099 0.000 1.007 401 E CA 1.156 57.593 56.400 0.060 0.000 0.809 401 E CB -0.371 29.374 29.700 0.074 0.000 0.749 401 E HN 0.505 nan 8.360 nan 0.000 0.450 402 Y N 0.616 120.948 120.300 0.055 0.000 2.165 402 Y HA -0.299 4.249 4.550 -0.004 0.000 0.286 402 Y C 2.417 178.360 175.900 0.071 0.000 1.155 402 Y CA 1.870 60.009 58.100 0.065 0.000 1.164 402 Y CB -0.441 38.067 38.460 0.081 0.000 0.978 402 Y HN 0.219 nan 8.280 nan 0.000 0.513 403 C N 0.201 119.626 119.300 0.208 0.000 2.440 403 C HA -0.119 4.339 4.460 -0.004 0.000 0.278 403 C C 2.588 177.594 174.990 0.026 0.000 1.295 403 C CA 1.029 60.133 59.018 0.144 0.000 1.738 403 C CB -1.155 26.731 27.740 0.243 0.000 1.987 403 C HN 0.477 nan 8.230 nan 0.000 0.492 404 R N -0.058 120.445 120.500 0.006 0.000 2.316 404 R HA 0.022 4.360 4.340 -0.004 0.000 0.202 404 R C 2.112 178.381 176.300 -0.052 0.000 1.029 404 R CA 0.663 56.750 56.100 -0.021 0.000 1.018 404 R CB 0.004 30.288 30.300 -0.026 0.000 0.888 404 R HN 0.612 nan 8.270 nan 0.000 0.471 405 R N -1.167 119.271 120.500 -0.105 0.000 2.144 405 R HA 0.050 4.388 4.340 -0.004 0.000 0.195 405 R C 2.328 178.515 176.300 -0.188 0.000 1.077 405 R CA 0.974 56.992 56.100 -0.137 0.000 1.120 405 R CB -0.020 30.192 30.300 -0.146 0.000 1.060 405 R HN 0.117 nan 8.270 nan 0.000 0.520 406 S N 0.891 116.385 115.700 -0.342 0.000 2.402 406 S HA -0.045 4.423 4.470 -0.004 0.000 0.229 406 S C 0.902 175.428 174.600 -0.123 0.000 1.021 406 S CA 0.776 58.793 58.200 -0.305 0.000 0.974 406 S CB 0.031 62.899 63.200 -0.554 0.000 0.800 406 S HN 0.099 nan 8.310 nan 0.000 0.484 407 R N 0.341 120.792 120.500 -0.082 0.000 2.687 407 R HA 0.420 4.758 4.340 -0.004 0.000 0.264 407 R C 0.413 176.709 176.300 -0.007 0.000 1.715 407 R CA 0.198 56.287 56.100 -0.017 0.000 1.633 407 R CB 0.598 30.913 30.300 0.026 0.000 1.353 407 R HN 0.206 nan 8.270 nan 0.000 0.653 408 S N -0.350 115.339 115.700 -0.018 0.000 2.489 408 S HA -0.103 4.364 4.470 -0.004 0.000 0.228 408 S C 1.774 176.374 174.600 0.000 0.000 0.995 408 S CA 1.426 59.620 58.200 -0.011 0.000 0.934 408 S CB 0.190 63.378 63.200 -0.020 0.000 0.771 408 S HN 0.598 nan 8.310 nan 0.000 0.522 409 S N 1.221 116.922 115.700 0.003 0.000 2.368 409 S HA -0.019 4.448 4.470 -0.004 0.000 0.224 409 S C 0.449 175.058 174.600 0.016 0.000 1.029 409 S CA 0.323 58.528 58.200 0.008 0.000 0.988 409 S CB -0.581 62.623 63.200 0.007 0.000 0.838 409 S HN 0.647 nan 8.310 nan 0.000 0.462 410 E N 2.449 122.663 120.200 0.024 0.000 1.996 410 E HA 0.327 4.674 4.350 -0.004 0.000 0.280 410 E C -0.948 175.677 176.600 0.041 0.000 1.092 410 E CA -0.353 56.067 56.400 0.033 0.000 0.862 410 E CB 0.269 29.995 29.700 0.043 0.000 1.066 410 E HN 0.431 nan 8.360 nan 0.000 0.396 411 E N 1.301 121.522 120.200 0.035 0.000 2.442 411 E HA 0.208 4.555 4.350 -0.004 0.000 0.262 411 E C 1.155 177.788 176.600 0.055 0.000 1.004 411 E CA 1.013 57.438 56.400 0.041 0.000 0.928 411 E CB 0.504 30.223 29.700 0.031 0.000 0.937 411 E HN 0.744 nan 8.360 nan 0.000 0.446 412 G N 2.217 111.061 108.800 0.074 0.000 2.176 412 G HA2 -0.382 3.575 3.960 -0.004 0.000 0.232 412 G HA3 -0.382 3.575 3.960 -0.004 0.000 0.232 412 G C 1.119 176.081 174.900 0.103 0.000 0.986 412 G CA 0.411 45.562 45.100 0.084 0.000 0.643 412 G HN 0.524 nan 8.290 nan 0.000 0.522 413 R N -0.617 119.956 120.500 0.123 0.000 2.075 413 R HA 0.085 4.422 4.340 -0.004 0.000 0.232 413 R C 2.206 178.614 176.300 0.181 0.000 1.126 413 R CA 1.904 58.087 56.100 0.138 0.000 0.963 413 R CB -0.390 29.993 30.300 0.139 0.000 0.858 413 R HN 0.451 nan 8.270 nan 0.000 0.435 414 F N 1.133 121.121 119.950 0.064 0.000 2.043 414 F HA -0.226 4.299 4.527 -0.004 0.000 0.297 414 F C 2.144 177.976 175.800 0.053 0.000 1.121 414 F CA 1.886 59.926 58.000 0.067 0.000 1.199 414 F CB -0.827 38.203 39.000 0.050 0.000 0.968 414 F HN 0.138 nan 8.300 nan 0.000 0.478 415 A N 0.262 123.102 122.820 0.034 0.000 1.908 415 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 415 A C 2.410 179.961 177.584 -0.056 0.000 1.181 415 A CA 2.142 54.140 52.037 -0.065 0.000 0.627 415 A CB -1.653 17.363 19.000 0.026 0.000 0.818 415 A HN 0.566 nan 8.150 nan 0.000 0.445 416 A N -0.431 122.393 122.820 0.006 0.000 1.933 416 A HA -0.025 4.293 4.320 -0.004 0.000 0.218 416 A C 2.172 179.767 177.584 0.018 0.000 1.175 416 A CA 1.477 53.527 52.037 0.022 0.000 0.628 416 A CB -0.547 18.483 19.000 0.050 0.000 0.814 416 A HN 0.485 nan 8.150 nan 0.000 0.444 417 L N -0.865 120.364 121.223 0.011 0.000 2.056 417 L HA -0.123 4.214 4.340 -0.004 0.000 0.207 417 L C 2.352 179.205 176.870 -0.029 0.000 1.078 417 L CA 0.997 55.851 54.840 0.024 0.000 0.749 417 L CB -0.442 41.643 42.059 0.043 0.000 0.901 417 L HN 0.357 nan 8.230 nan 0.000 0.433 418 L N -0.966 120.180 121.223 -0.129 0.000 2.395 418 L HA -0.136 4.201 4.340 -0.004 0.000 0.218 418 L C 2.077 178.896 176.870 -0.086 0.000 1.130 418 L CA 0.002 54.756 54.840 -0.145 0.000 0.826 418 L CB -0.197 41.695 42.059 -0.278 0.000 0.941 418 L HN 0.222 nan 8.230 nan 0.000 0.451 419 L N -0.180 121.009 121.223 -0.057 0.000 2.549 419 L HA -0.077 4.260 4.340 -0.004 0.000 0.229 419 L C 2.450 179.317 176.870 -0.006 0.000 1.158 419 L CA 1.232 56.056 54.840 -0.027 0.000 0.842 419 L CB -0.799 41.253 42.059 -0.011 0.000 0.952 419 L HN 0.161 nan 8.230 nan 0.000 0.452 420 R N -1.430 119.074 120.500 0.007 0.000 2.153 420 R HA 0.040 4.378 4.340 -0.004 0.000 0.218 420 R C 1.938 178.233 176.300 -0.009 0.000 1.072 420 R CA 0.508 56.632 56.100 0.039 0.000 0.990 420 R CB -0.547 29.826 30.300 0.121 0.000 0.889 420 R HN 0.240 nan 8.270 nan 0.000 0.452 421 L N 0.919 122.105 121.223 -0.062 0.000 2.027 421 L HA -0.043 4.294 4.340 -0.004 0.000 0.206 421 L C -0.740 176.090 176.870 -0.066 0.000 1.074 421 L CA 1.876 56.649 54.840 -0.110 0.000 0.745 421 L CB -1.605 40.384 42.059 -0.117 0.000 0.898 421 L HN 0.062 nan 8.230 nan 0.000 0.433 422 P HA -0.136 nan 4.420 nan 0.000 0.216 422 P C 1.604 178.898 177.300 -0.010 0.000 1.153 422 P CA 1.789 64.877 63.100 -0.021 0.000 0.848 422 P CB -0.067 31.625 31.700 -0.014 0.000 0.787 423 A N -0.290 122.528 122.820 -0.002 0.000 1.883 423 A HA -0.209 4.109 4.320 -0.004 0.000 0.217 423 A C 2.167 179.758 177.584 0.012 0.000 1.186 423 A CA 1.817 53.861 52.037 0.012 0.000 0.624 423 A CB -1.741 17.273 19.000 0.025 0.000 0.822 423 A HN 0.202 nan 8.150 nan 0.000 0.444 424 L N -0.536 120.687 121.223 0.001 0.000 2.131 424 L HA -0.108 4.230 4.340 -0.004 0.000 0.210 424 L C 2.347 179.205 176.870 -0.021 0.000 1.092 424 L CA 2.425 57.261 54.840 -0.007 0.000 0.759 424 L CB -0.534 41.491 42.059 -0.057 0.000 0.903 424 L HN 0.396 nan 8.230 nan 0.000 0.435 425 R N -0.396 120.090 120.500 -0.024 0.000 2.062 425 R HA -0.092 4.245 4.340 -0.004 0.000 0.231 425 R C 2.314 178.624 176.300 0.017 0.000 1.136 425 R CA 2.016 58.111 56.100 -0.008 0.000 0.948 425 R CB -0.983 29.311 30.300 -0.010 0.000 0.845 425 R HN 0.446 nan 8.270 nan 0.000 0.430 426 S N 0.393 116.104 115.700 0.017 0.000 2.368 426 S HA -0.184 4.284 4.470 -0.004 0.000 0.226 426 S C 1.963 176.587 174.600 0.040 0.000 1.044 426 S CA 1.816 60.033 58.200 0.030 0.000 1.062 426 S CB -0.449 62.766 63.200 0.024 0.000 0.931 426 S HN 0.335 nan 8.310 nan 0.000 0.440 427 I N 0.983 121.570 120.570 0.029 0.000 2.208 427 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 427 I C 2.679 178.807 176.117 0.018 0.000 1.097 427 I CA 1.202 62.518 61.300 0.027 0.000 1.363 427 I CB -0.411 37.598 38.000 0.014 0.000 1.051 427 I HN 0.296 nan 8.210 nan 0.000 0.413 428 S N 0.830 116.529 115.700 -0.001 0.000 2.368 428 S HA -0.148 4.319 4.470 -0.004 0.000 0.225 428 S C 2.000 176.644 174.600 0.073 0.000 1.030 428 S CA 1.215 59.393 58.200 -0.037 0.000 0.999 428 S CB -0.131 63.044 63.200 -0.042 0.000 0.844 428 S HN 0.212 nan 8.310 nan 0.000 0.459 429 L N 1.657 122.962 121.223 0.136 0.000 2.093 429 L HA 0.125 4.463 4.340 -0.004 0.000 0.208 429 L C 2.400 179.394 176.870 0.207 0.000 1.085 429 L CA 1.673 56.639 54.840 0.208 0.000 0.755 429 L CB -0.987 41.143 42.059 0.119 0.000 0.904 429 L HN 0.299 nan 8.230 nan 0.000 0.435 430 K N -0.840 119.652 120.400 0.153 0.000 2.097 430 K HA -0.116 4.201 4.320 -0.004 0.000 0.205 430 K C 2.269 179.051 176.600 0.303 0.000 1.050 430 K CA 1.355 57.755 56.287 0.189 0.000 0.938 430 K CB 0.063 32.660 32.500 0.163 0.000 0.718 430 K HN 0.415 nan 8.250 nan 0.000 0.442 431 S N -0.016 115.796 115.700 0.186 0.000 2.406 431 S HA -0.102 4.365 4.470 -0.004 0.000 0.228 431 S C 1.848 176.547 174.600 0.165 0.000 1.020 431 S CA 0.615 58.900 58.200 0.141 0.000 0.965 431 S CB -0.407 62.758 63.200 -0.058 0.000 0.798 431 S HN 0.135 nan 8.310 nan 0.000 0.488 432 F N 2.538 122.596 119.950 0.181 0.000 2.134 432 F HA 0.052 4.578 4.527 -0.002 0.000 0.299 432 F C 2.580 178.605 175.800 0.375 0.000 1.097 432 F CA 1.302 59.462 58.000 0.266 0.000 1.264 432 F CB -0.719 38.444 39.000 0.270 0.000 1.001 432 F HN 0.320 nan 8.300 nan 0.000 0.479 433 E N -1.060 119.399 120.200 0.432 0.000 2.058 433 E HA -0.261 4.086 4.350 -0.004 0.000 0.194 433 E C 1.959 178.664 176.600 0.176 0.000 0.997 433 E CA 1.910 58.447 56.400 0.228 0.000 0.801 433 E CB -0.433 29.281 29.700 0.023 0.000 0.746 433 E HN 0.547 nan 8.360 nan 0.000 0.450 434 H N 0.504 119.718 119.070 0.240 0.000 2.321 434 H HA -0.065 4.489 4.556 -0.004 0.000 0.300 434 H C 2.209 177.781 175.328 0.407 0.000 1.087 434 H CA 1.241 57.467 56.048 0.296 0.000 1.319 434 H CB -0.173 29.756 29.762 0.279 0.000 1.379 434 H HN 0.037 nan 8.280 nan 0.000 0.501 435 L N -0.716 120.764 121.223 0.428 0.000 2.042 435 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 435 L C 1.785 178.760 176.870 0.175 0.000 1.076 435 L CA 1.240 56.248 54.840 0.280 0.000 0.749 435 L CB -0.370 41.776 42.059 0.145 0.000 0.893 435 L HN 0.240 nan 8.230 nan 0.000 0.432 436 F N -1.554 118.539 119.950 0.239 0.000 2.367 436 F HA -0.159 4.367 4.527 -0.002 0.000 0.298 436 F C 2.198 177.917 175.800 -0.135 0.000 1.094 436 F CA 0.911 58.968 58.000 0.095 0.000 1.409 436 F CB -0.415 38.649 39.000 0.106 0.000 1.064 436 F HN -0.046 nan 8.300 nan 0.000 0.528 437 F N -0.477 119.433 119.950 -0.066 0.000 2.186 437 F HA -0.156 4.368 4.527 -0.005 0.000 0.299 437 F C 1.505 176.986 175.800 -0.532 0.000 1.090 437 F CA 1.516 59.294 58.000 -0.370 0.000 1.307 437 F CB -0.531 38.194 39.000 -0.457 0.000 1.019 437 F HN -0.135 nan 8.300 nan 0.000 0.489 438 F N -0.118 119.791 119.950 -0.069 0.000 2.732 438 F HA 0.145 4.670 4.527 -0.003 0.000 0.303 438 F C 0.495 176.296 175.800 0.002 0.000 1.110 438 F CA 0.144 58.102 58.000 -0.069 0.000 1.355 438 F CB -0.973 38.086 39.000 0.097 0.000 1.081 438 F HN 0.033 nan 8.300 nan 0.000 0.565 439 H N -0.312 118.843 119.070 0.141 0.000 2.692 439 H HA -0.153 4.400 4.556 -0.005 0.000 0.316 439 H C 0.863 176.250 175.328 0.099 0.000 1.176 439 H CA 0.132 56.243 56.048 0.104 0.000 1.142 439 H CB -1.402 28.399 29.762 0.065 0.000 1.475 439 H HN 0.214 nan 8.280 nan 0.000 0.423 440 L N -0.184 121.132 121.223 0.154 0.000 2.554 440 L HA 0.144 4.481 4.340 -0.004 0.000 0.225 440 L C 0.982 177.899 176.870 0.078 0.000 1.104 440 L CA 0.652 55.568 54.840 0.127 0.000 0.866 440 L CB 0.726 42.871 42.059 0.143 0.000 1.047 440 L HN 0.073 nan 8.230 nan 0.000 0.468 441 V N -0.139 119.763 119.914 -0.021 0.000 2.459 441 V HA 0.625 4.742 4.120 -0.004 0.000 0.295 441 V C 0.492 176.601 176.094 0.024 0.000 1.029 441 V CA -0.901 61.380 62.300 -0.031 0.000 0.874 441 V CB 1.387 33.041 31.823 -0.281 0.000 0.985 441 V HN 0.114 nan 8.190 nan 0.000 0.438 442 A N 2.227 125.097 122.820 0.083 0.000 3.157 442 A HA 0.277 4.595 4.320 -0.004 0.000 0.276 442 A C 1.138 178.744 177.584 0.037 0.000 1.524 442 A CA -0.157 51.920 52.037 0.066 0.000 1.236 442 A CB -0.595 18.451 19.000 0.078 0.000 1.173 442 A HN 0.982 nan 8.150 nan 0.000 0.595 443 D N 1.235 121.717 120.400 0.137 0.000 2.116 443 D HA -0.182 4.456 4.640 -0.004 0.000 0.193 443 D C 1.742 178.070 176.300 0.046 0.000 0.998 443 D CA 2.629 56.744 54.000 0.192 0.000 0.836 443 D CB 0.192 41.220 40.800 0.380 0.000 0.951 443 D HN 0.408 nan 8.370 nan 0.000 0.449 444 T N -1.293 113.262 114.554 0.001 0.000 2.867 444 T HA -0.056 4.291 4.350 -0.004 0.000 0.268 444 T C 1.982 176.563 174.700 -0.198 0.000 1.057 444 T CA 1.318 63.377 62.100 -0.068 0.000 1.136 444 T CB -0.182 68.659 68.868 -0.046 0.000 0.874 444 T HN 0.037 nan 8.240 nan 0.000 0.466 445 S N 0.633 116.139 115.700 -0.323 0.000 2.501 445 S HA 0.252 4.720 4.470 -0.004 0.000 0.220 445 S C 1.936 175.913 174.600 -1.038 0.000 0.997 445 S CA -0.076 57.709 58.200 -0.691 0.000 0.919 445 S CB -0.232 62.484 63.200 -0.806 0.000 0.778 445 S HN 0.377 nan 8.310 nan 0.000 0.523 446 I N 2.280 122.441 120.570 -0.681 0.000 2.151 446 I HA -0.300 3.868 4.170 -0.004 0.000 0.243 446 I C 2.739 178.580 176.117 -0.459 0.000 1.080 446 I CA 1.343 62.233 61.300 -0.684 0.000 1.339 446 I CB -0.424 37.403 38.000 -0.288 0.000 1.039 446 I HN 0.311 nan 8.210 nan 0.000 0.409 447 A N 0.652 123.312 122.820 -0.267 0.000 1.908 447 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 447 A C 2.431 179.895 177.584 -0.199 0.000 1.181 447 A CA 1.974 53.924 52.037 -0.145 0.000 0.627 447 A CB -1.455 17.492 19.000 -0.088 0.000 0.818 447 A HN 0.484 nan 8.150 nan 0.000 0.445 448 G N -1.586 107.014 108.800 -0.333 0.000 2.418 448 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.217 448 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.217 448 G C 1.430 176.124 174.900 -0.343 0.000 1.158 448 G CA 1.181 46.091 45.100 -0.316 0.000 0.771 448 G HN 0.501 nan 8.290 nan 0.000 0.545 449 Y N 0.670 120.626 120.300 -0.574 0.000 2.181 449 Y HA 0.044 4.592 4.550 -0.003 0.000 0.288 449 Y C 2.736 178.291 175.900 -0.575 0.000 1.146 449 Y CA -0.015 57.457 58.100 -1.047 0.000 1.164 449 Y CB -0.774 36.947 38.460 -1.232 0.000 0.982 449 Y HN 0.140 nan 8.280 nan 0.000 0.515 450 I N -0.376 120.166 120.570 -0.048 0.000 2.226 450 I HA -0.305 3.862 4.170 -0.004 0.000 0.245 450 I C 2.748 178.917 176.117 0.087 0.000 1.100 450 I CA 1.376 62.757 61.300 0.135 0.000 1.374 450 I CB -0.351 37.766 38.000 0.194 0.000 1.057 450 I HN 0.090 nan 8.210 nan 0.000 0.413 451 R N 0.954 121.464 120.500 0.016 0.000 2.073 451 R HA -0.207 4.130 4.340 -0.004 0.000 0.234 451 R C 1.886 178.221 176.300 0.058 0.000 1.134 451 R CA 2.178 58.296 56.100 0.031 0.000 0.952 451 R CB -0.216 30.080 30.300 -0.007 0.000 0.850 451 R HN 0.250 nan 8.270 nan 0.000 0.433 452 D N 0.108 120.526 120.400 0.030 0.000 2.133 452 D HA -0.161 4.476 4.640 -0.004 0.000 0.195 452 D C 1.687 178.151 176.300 0.274 0.000 0.997 452 D CA 1.765 55.851 54.000 0.145 0.000 0.840 452 D CB -0.208 40.690 40.800 0.162 0.000 0.947 452 D HN 0.412 nan 8.370 nan 0.000 0.452 453 A N 0.090 123.102 122.820 0.321 0.000 1.897 453 A HA -0.058 4.259 4.320 -0.004 0.000 0.215 453 A C 2.281 180.000 177.584 0.224 0.000 1.181 453 A CA 0.777 53.048 52.037 0.391 0.000 0.620 453 A CB -0.710 18.556 19.000 0.443 0.000 0.821 453 A HN 0.218 nan 8.150 nan 0.000 0.443 454 L N -0.723 120.610 121.223 0.183 0.000 2.201 454 L HA -0.070 4.268 4.340 -0.004 0.000 0.212 454 L C 1.882 178.822 176.870 0.117 0.000 1.105 454 L CA 0.387 55.316 54.840 0.149 0.000 0.775 454 L CB -0.396 41.756 42.059 0.155 0.000 0.913 454 L HN 0.371 nan 8.230 nan 0.000 0.440 455 R N 0.000 120.569 120.500 0.115 0.000 2.786 455 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 455 R CA 0.000 56.153 56.100 0.088 0.000 0.921 455 R CB 0.000 30.354 30.300 0.089 0.000 0.687 455 R HN 0.000 nan 8.270 nan 0.000 0.535