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 2v5g_1_A DATA FIRST_RESID 222 DATA SEQUENCE KREYKEXEGS PEIKSKRRQF HQEIQSGNXR ENVKRSSVVV AAPTHIAIGI DATA SEQUENCE LYKRGETPLP LVTFKYTDAQ VQTVRKIAEE EGVPILQRIP LARALYWDAL DATA SEQUENCE VDHYIPAEQI EATAEVLRWL 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 222 K HA 0.000 nan 4.320 nan 0.000 0.191 222 K C 0.000 176.467 176.600 -0.221 0.000 0.988 222 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 222 K CB 0.000 32.501 32.500 0.002 0.000 1.064 223 R N 1.540 121.830 120.500 -0.350 0.000 2.426 223 R HA 0.096 4.444 4.340 0.013 0.000 0.263 223 R C -0.063 175.919 176.300 -0.529 0.000 0.961 223 R CA -0.322 55.318 56.100 -0.766 0.000 1.086 223 R CB 0.212 29.831 30.300 -1.135 0.000 1.186 223 R HN 0.491 nan 8.270 nan 0.000 0.537 224 E N 0.274 120.447 120.200 -0.045 0.000 2.366 224 E HA -0.131 4.227 4.350 0.013 0.000 0.266 224 E C 0.067 176.839 176.600 0.287 0.000 1.015 224 E CA -0.151 56.390 56.400 0.235 0.000 0.906 224 E CB 0.353 30.177 29.700 0.205 0.000 0.979 224 E HN 0.334 nan 8.360 nan 0.000 0.443 225 Y N 5.359 125.773 120.300 0.189 0.000 2.224 225 Y HA -0.147 4.412 4.550 0.016 0.000 0.289 225 Y C 0.785 176.715 175.900 0.051 0.000 1.146 225 Y CA 1.777 59.936 58.100 0.098 0.000 1.182 225 Y CB 0.152 38.666 38.460 0.090 0.000 0.983 225 Y HN 0.771 nan 8.280 nan 0.000 0.524 226 K N 2.098 122.625 120.400 0.211 0.000 3.974 226 K HA -0.211 4.117 4.320 0.013 0.000 0.280 226 K C -0.602 176.054 176.600 0.093 0.000 0.949 226 K CA 0.592 56.947 56.287 0.112 0.000 0.817 226 K CB -0.974 31.554 32.500 0.047 0.000 1.535 226 K HN 0.599 nan 8.250 nan 0.000 0.444 230 G N 2.030 110.825 108.800 -0.009 0.000 2.819 230 G HA2 -0.198 3.770 3.960 0.013 0.000 0.682 230 G HA3 -0.198 3.770 3.960 0.013 0.000 0.682 230 G C 0.005 174.898 174.900 -0.011 0.000 1.481 230 G CA -0.253 44.837 45.100 -0.016 0.000 0.904 230 G HN 0.940 nan 8.290 nan 0.000 0.563 231 S N 0.893 116.585 115.700 -0.013 0.000 2.596 231 S HA 0.524 5.001 4.470 0.013 0.000 0.260 231 S C -0.932 173.662 174.600 -0.009 0.000 1.336 231 S CA -0.238 57.957 58.200 -0.009 0.000 0.993 231 S CB 1.412 64.605 63.200 -0.011 0.000 0.923 231 S HN 0.510 nan 8.310 nan 0.000 0.567 232 P HA -0.044 nan 4.420 nan 0.000 0.221 232 P C 0.904 178.200 177.300 -0.006 0.000 1.145 232 P CA 1.063 64.163 63.100 0.000 0.000 0.795 232 P CB -0.002 31.699 31.700 0.002 0.000 0.775 233 E N -0.612 119.582 120.200 -0.010 0.000 2.047 233 E HA -0.123 4.235 4.350 0.013 0.000 0.191 233 E C 1.944 178.533 176.600 -0.018 0.000 0.987 233 E CA 0.774 57.167 56.400 -0.012 0.000 0.799 233 E CB -1.021 28.671 29.700 -0.012 0.000 0.752 233 E HN 0.230 nan 8.360 nan 0.000 0.449 234 I N 0.574 121.128 120.570 -0.026 0.000 2.315 234 I HA -0.293 3.884 4.170 0.013 0.000 0.248 234 I C 1.627 177.716 176.117 -0.047 0.000 1.117 234 I CA 1.255 62.532 61.300 -0.038 0.000 1.404 234 I CB 0.090 38.063 38.000 -0.044 0.000 1.071 234 I HN 0.015 nan 8.210 nan 0.000 0.419 235 K N 0.594 120.962 120.400 -0.052 0.000 2.074 235 K HA -0.212 4.116 4.320 0.013 0.000 0.209 235 K C 2.242 178.815 176.600 -0.045 0.000 1.048 235 K CA 2.004 58.245 56.287 -0.077 0.000 0.926 235 K CB -0.281 32.186 32.500 -0.056 0.000 0.713 235 K HN 0.523 nan 8.250 nan 0.000 0.444 236 S N 1.010 116.702 115.700 -0.013 0.000 2.383 236 S HA -0.118 4.360 4.470 0.013 0.000 0.227 236 S C 1.764 176.372 174.600 0.013 0.000 1.026 236 S CA 0.939 59.145 58.200 0.009 0.000 0.981 236 S CB -0.078 63.133 63.200 0.019 0.000 0.818 236 S HN 0.208 nan 8.310 nan 0.000 0.472 237 K N 1.064 121.466 120.400 0.003 0.000 2.057 237 K HA 0.051 4.379 4.320 0.013 0.000 0.206 237 K C 2.620 179.246 176.600 0.044 0.000 1.050 237 K CA 1.221 57.516 56.287 0.013 0.000 0.935 237 K CB -0.194 32.296 32.500 -0.017 0.000 0.715 237 K HN 0.349 nan 8.250 nan 0.000 0.439 238 R N 0.633 121.146 120.500 0.022 0.000 2.081 238 R HA -0.072 4.276 4.340 0.013 0.000 0.235 238 R C 2.424 178.808 176.300 0.140 0.000 1.131 238 R CA 1.264 57.419 56.100 0.091 0.000 0.960 238 R CB -0.176 30.119 30.300 -0.009 0.000 0.856 238 R HN 0.147 nan 8.270 nan 0.000 0.436 239 R N 0.446 120.965 120.500 0.033 0.000 2.073 239 R HA -0.191 4.157 4.340 0.013 0.000 0.234 239 R C 2.446 178.766 176.300 0.032 0.000 1.134 239 R CA 1.684 57.793 56.100 0.016 0.000 0.952 239 R CB -0.252 30.041 30.300 -0.012 0.000 0.850 239 R HN 0.332 nan 8.270 nan 0.000 0.433 240 Q N -0.131 119.693 119.800 0.040 0.000 2.050 240 Q HA -0.212 4.136 4.340 0.013 0.000 0.202 240 Q C 1.946 177.962 176.000 0.027 0.000 0.980 240 Q CA 1.681 57.504 55.803 0.032 0.000 0.840 240 Q CB -0.171 28.595 28.738 0.047 0.000 0.898 240 Q HN 0.249 nan 8.270 nan 0.000 0.424 241 F N 0.872 120.767 119.950 -0.092 0.000 2.095 241 F HA -0.278 4.257 4.527 0.013 0.000 0.298 241 F C 2.176 177.830 175.800 -0.243 0.000 1.104 241 F CA 1.958 59.852 58.000 -0.177 0.000 1.232 241 F CB -0.356 38.495 39.000 -0.247 0.000 0.987 241 F HN 0.240 nan 8.300 nan 0.000 0.475 242 H N -0.801 118.211 119.070 -0.097 0.000 2.389 242 H HA -0.132 4.432 4.556 0.013 0.000 0.299 242 H C 2.144 177.367 175.328 -0.174 0.000 1.081 242 H CA 1.613 57.562 56.048 -0.165 0.000 1.345 242 H CB -0.482 29.287 29.762 0.011 0.000 1.393 242 H HN 0.331 nan 8.280 nan 0.000 0.520 243 Q N 1.006 120.776 119.800 -0.050 0.000 2.084 243 Q HA -0.124 4.224 4.340 0.013 0.000 0.202 243 Q C 2.063 177.994 176.000 -0.115 0.000 0.978 243 Q CA 1.212 56.969 55.803 -0.076 0.000 0.844 243 Q CB 0.100 28.796 28.738 -0.071 0.000 0.898 243 Q HN 0.279 nan 8.270 nan 0.000 0.426 244 E N 0.027 120.125 120.200 -0.171 0.000 2.153 244 E HA -0.122 4.236 4.350 0.013 0.000 0.194 244 E C 1.714 178.180 176.600 -0.223 0.000 0.988 244 E CA 1.258 57.551 56.400 -0.179 0.000 0.811 244 E CB -0.146 29.449 29.700 -0.175 0.000 0.746 244 E HN 0.726 nan 8.360 nan 0.000 0.466 245 I N -1.451 118.917 120.570 -0.338 0.000 3.875 245 I HA 0.095 4.273 4.170 0.013 0.000 0.329 245 I C 2.172 178.212 176.117 -0.128 0.000 1.295 245 I CA -0.006 61.137 61.300 -0.262 0.000 1.129 245 I CB -0.074 37.690 38.000 -0.394 0.000 1.008 245 I HN -0.091 nan 8.210 nan 0.000 0.413 246 Q N 2.129 121.872 119.800 -0.096 0.000 2.012 246 Q HA -0.185 4.163 4.340 0.013 0.000 0.211 246 Q C 1.103 177.095 176.000 -0.013 0.000 1.009 246 Q CA 1.936 57.714 55.803 -0.041 0.000 0.866 246 Q CB -0.142 28.563 28.738 -0.054 0.000 0.945 246 Q HN 0.614 nan 8.270 nan 0.000 0.414 247 S N -0.083 115.612 115.700 -0.009 0.000 2.561 247 S HA 0.350 4.828 4.470 0.013 0.000 0.294 247 S C 0.010 174.618 174.600 0.014 0.000 1.294 247 S CA 0.621 58.832 58.200 0.018 0.000 1.055 247 S CB 0.146 63.358 63.200 0.020 0.000 0.819 247 S HN 0.794 nan 8.310 nan 0.000 0.503 248 G N 3.121 111.937 108.800 0.027 0.000 2.663 248 G HA2 -0.124 3.844 3.960 0.013 0.000 0.686 248 G HA3 -0.124 3.844 3.960 0.013 0.000 0.686 248 G C -0.668 174.248 174.900 0.026 0.000 1.246 248 G CA -0.394 44.731 45.100 0.043 0.000 0.795 248 G HN 0.985 nan 8.290 nan 0.000 0.627 252 E N 0.992 121.184 120.200 -0.014 0.000 2.110 252 E HA -0.123 4.235 4.350 0.013 0.000 0.193 252 E C 1.064 177.692 176.600 0.046 0.000 0.988 252 E CA 1.286 57.696 56.400 0.016 0.000 0.804 252 E CB -0.061 29.650 29.700 0.019 0.000 0.745 252 E HN 0.272 nan 8.360 nan 0.000 0.458 253 N N 0.590 119.316 118.700 0.043 0.000 2.120 253 N HA -0.122 4.626 4.740 0.013 0.000 0.188 253 N C 1.959 177.576 175.510 0.179 0.000 1.024 253 N CA 0.917 54.040 53.050 0.121 0.000 0.852 253 N CB -0.259 38.273 38.487 0.076 0.000 1.003 253 N HN 0.027 nan 8.380 nan 0.000 0.424 254 V N 1.546 121.478 119.914 0.030 0.000 2.307 254 V HA -0.166 3.962 4.120 0.013 0.000 0.245 254 V C 2.168 178.352 176.094 0.149 0.000 1.045 254 V CA 1.386 63.761 62.300 0.125 0.000 1.024 254 V CB -0.386 31.433 31.823 -0.006 0.000 0.651 254 V HN 0.277 nan 8.190 nan 0.000 0.449 255 K N 0.688 121.138 120.400 0.084 0.000 2.103 255 K HA -0.208 4.120 4.320 0.013 0.000 0.207 255 K C 2.155 178.806 176.600 0.086 0.000 1.048 255 K CA 1.832 58.161 56.287 0.071 0.000 0.930 255 K CB -0.290 32.236 32.500 0.043 0.000 0.716 255 K HN 0.578 nan 8.250 nan 0.000 0.444 256 R N 0.479 121.040 120.500 0.103 0.000 2.323 256 R HA 0.096 4.444 4.340 0.013 0.000 0.198 256 R C 0.120 176.488 176.300 0.114 0.000 0.988 256 R CA 0.259 56.416 56.100 0.096 0.000 1.041 256 R CB 0.112 30.464 30.300 0.086 0.000 0.926 256 R HN -0.144 nan 8.270 nan 0.000 0.476 257 S N 0.306 116.099 115.700 0.156 0.000 2.616 257 S HA 0.217 4.695 4.470 0.013 0.000 0.277 257 S C 0.451 175.120 174.600 0.116 0.000 1.234 257 S CA -0.824 57.464 58.200 0.146 0.000 1.028 257 S CB 1.957 65.289 63.200 0.220 0.000 0.988 257 S HN 0.178 nan 8.310 nan 0.000 0.522 258 S N 0.301 116.062 115.700 0.101 0.000 2.456 258 S HA 0.226 4.704 4.470 0.013 0.000 0.224 258 S C 0.331 175.000 174.600 0.115 0.000 1.035 258 S CA -0.021 58.243 58.200 0.107 0.000 0.940 258 S CB 0.267 63.541 63.200 0.124 0.000 0.799 258 S HN 0.534 nan 8.310 nan 0.000 0.508 259 V N 1.010 120.980 119.914 0.094 0.000 3.167 259 V HA 0.496 4.624 4.120 0.013 0.000 0.293 259 V C -2.064 174.050 176.094 0.034 0.000 1.379 259 V CA -0.710 61.637 62.300 0.078 0.000 1.019 259 V CB 2.243 34.111 31.823 0.075 0.000 1.115 259 V HN -0.026 nan 8.190 nan 0.000 0.442 260 V N 4.939 124.875 119.914 0.037 0.000 2.495 260 V HA 0.633 4.761 4.120 0.013 0.000 0.298 260 V C -0.421 175.657 176.094 -0.026 0.000 1.031 260 V CA -0.665 61.647 62.300 0.021 0.000 0.871 260 V CB 1.769 33.692 31.823 0.167 0.000 0.988 260 V HN 0.634 nan 8.190 nan 0.000 0.432 261 V N 3.772 123.651 119.914 -0.059 0.000 2.417 261 V HA 0.877 5.005 4.120 0.013 0.000 0.291 261 V C 0.272 176.346 176.094 -0.034 0.000 1.024 261 V CA -0.163 62.097 62.300 -0.067 0.000 0.861 261 V CB 1.543 33.317 31.823 -0.081 0.000 0.985 261 V HN 1.079 nan 8.190 nan 0.000 0.436 262 A N 4.081 126.883 122.820 -0.030 0.000 2.454 262 A HA 0.949 5.276 4.320 0.013 0.000 0.302 262 A C -0.400 177.178 177.584 -0.010 0.000 1.079 262 A CA -0.429 51.607 52.037 -0.002 0.000 0.731 262 A CB 1.916 20.925 19.000 0.016 0.000 1.299 262 A HN 1.283 nan 8.150 nan 0.000 0.413 263 A N 2.759 125.583 122.820 0.007 0.000 2.394 263 A HA 0.715 5.042 4.320 0.013 0.000 0.333 263 A C -2.769 174.851 177.584 0.059 0.000 1.397 263 A CA -1.681 50.372 52.037 0.027 0.000 0.884 263 A CB -0.156 18.854 19.000 0.017 0.000 1.147 263 A HN 0.482 nan 8.150 nan 0.000 0.505 264 P HA -0.016 nan 4.420 nan 0.000 0.261 264 P C 1.002 178.285 177.300 -0.028 0.000 1.165 264 P CA 2.099 65.205 63.100 0.009 0.000 0.759 264 P CB 0.299 32.002 31.700 0.005 0.000 0.772 265 T N -0.798 113.693 114.554 -0.104 0.000 7.578 265 T HA -0.295 4.063 4.350 0.013 0.000 0.299 265 T C 0.816 175.240 174.700 -0.460 0.000 2.097 265 T CA 1.723 63.666 62.100 -0.261 0.000 3.248 265 T CB -2.492 66.188 68.868 -0.313 0.000 2.014 265 T HN 0.620 nan 8.240 nan 0.000 1.198 266 H N -0.046 118.992 119.070 -0.053 0.000 2.176 266 H HA 0.572 5.136 4.556 0.012 0.000 0.228 266 H C 0.883 176.128 175.328 -0.139 0.000 0.879 266 H CA 0.814 56.803 56.048 -0.098 0.000 1.027 266 H CB 0.808 30.506 29.762 -0.108 0.000 1.356 266 H HN 0.501 nan 8.280 nan 0.000 0.425 267 I N 0.756 121.333 120.570 0.012 0.000 2.656 267 I HA 0.524 4.702 4.170 0.013 0.000 0.292 267 I C -0.941 175.210 176.117 0.058 0.000 1.144 267 I CA -0.996 60.283 61.300 -0.035 0.000 1.038 267 I CB 2.629 40.554 38.000 -0.125 0.000 1.244 267 I HN 0.055 nan 8.210 nan 0.000 0.420 268 A N 7.256 130.168 122.820 0.154 0.000 2.343 268 A HA 0.862 5.189 4.320 0.013 0.000 0.308 268 A C -1.026 176.690 177.584 0.220 0.000 1.092 268 A CA -0.444 51.731 52.037 0.230 0.000 0.751 268 A CB 1.142 20.371 19.000 0.382 0.000 1.203 268 A HN 0.509 nan 8.150 nan 0.000 0.452 269 I N 2.438 123.000 120.570 -0.013 0.000 2.436 269 I HA 0.433 4.611 4.170 0.013 0.000 0.289 269 I C 0.787 176.503 176.117 -0.669 0.000 1.010 269 I CA -0.336 60.787 61.300 -0.295 0.000 1.098 269 I CB 1.148 39.048 38.000 -0.168 0.000 1.266 269 I HN 0.735 nan 8.210 nan 0.000 0.434 270 G N 6.594 114.464 108.800 -1.550 0.000 2.372 270 G HA2 0.657 4.625 3.960 0.013 0.000 0.283 270 G HA3 0.657 4.625 3.960 0.013 0.000 0.283 270 G C -0.621 173.981 174.900 -0.496 0.000 1.177 270 G CA -0.267 44.048 45.100 -1.307 0.000 0.842 270 G HN 0.502 nan 8.290 nan 0.000 0.503 271 I N 1.433 121.870 120.570 -0.223 0.000 2.498 271 I HA 0.302 4.480 4.170 0.013 0.000 0.290 271 I C -0.869 175.260 176.117 0.020 0.000 1.032 271 I CA -0.830 60.425 61.300 -0.075 0.000 1.073 271 I CB 2.309 40.283 38.000 -0.043 0.000 1.251 271 I HN 0.329 nan 8.210 nan 0.000 0.426 272 L N 7.975 129.237 121.223 0.065 0.000 2.313 272 L HA 0.561 4.909 4.340 0.013 0.000 0.283 272 L C -1.805 175.178 176.870 0.189 0.000 1.013 272 L CA -0.401 54.503 54.840 0.106 0.000 0.816 272 L CB 1.165 43.273 42.059 0.082 0.000 1.236 272 L HN 0.516 nan 8.230 nan 0.000 0.419 273 Y N 5.066 125.392 120.300 0.043 0.000 2.307 273 Y HA 0.548 5.108 4.550 0.017 0.000 0.323 273 Y C -1.411 174.511 175.900 0.036 0.000 1.100 273 Y CA -0.856 57.268 58.100 0.040 0.000 1.140 273 Y CB 1.196 39.674 38.460 0.030 0.000 1.159 273 Y HN 0.682 nan 8.280 nan 0.000 0.436 274 K N 5.194 125.226 120.400 -0.613 0.000 2.545 274 K HA 0.545 4.872 4.320 0.013 0.000 0.252 274 K C -0.773 175.432 176.600 -0.657 0.000 0.948 274 K CA -1.154 54.795 56.287 -0.564 0.000 0.827 274 K CB 1.643 34.012 32.500 -0.218 0.000 1.128 274 K HN 0.366 nan 8.250 nan 0.000 0.429 275 R N 1.452 121.561 120.500 -0.653 0.000 2.481 275 R HA -0.075 4.272 4.340 0.013 0.000 0.291 275 R C 1.135 177.325 176.300 -0.183 0.000 0.934 275 R CA 2.170 58.072 56.100 -0.329 0.000 1.116 275 R CB -0.050 30.172 30.300 -0.129 0.000 0.895 275 R HN 1.157 nan 8.270 nan 0.000 0.410 276 G N 2.385 111.113 108.800 -0.120 0.000 2.299 276 G HA2 -0.332 3.636 3.960 0.013 0.000 0.237 276 G HA3 -0.332 3.636 3.960 0.013 0.000 0.237 276 G C 0.827 175.691 174.900 -0.060 0.000 1.027 276 G CA 0.475 45.534 45.100 -0.069 0.000 0.619 276 G HN 0.624 nan 8.290 nan 0.000 0.513 277 E N 0.575 120.722 120.200 -0.089 0.000 2.175 277 E HA 0.137 4.495 4.350 0.013 0.000 0.195 277 E C 0.997 177.587 176.600 -0.016 0.000 0.934 277 E CA 1.205 57.576 56.400 -0.048 0.000 0.870 277 E CB 0.346 30.014 29.700 -0.053 0.000 0.838 277 E HN 0.602 nan 8.360 nan 0.000 0.474 278 T N -0.186 114.332 114.554 -0.059 0.000 2.756 278 T HA 0.355 4.713 4.350 0.013 0.000 0.290 278 T C -2.252 172.454 174.700 0.011 0.000 0.985 278 T CA -1.998 60.125 62.100 0.039 0.000 0.955 278 T CB 1.596 70.522 68.868 0.097 0.000 0.930 278 T HN -0.148 nan 8.240 nan 0.000 0.451 279 P HA 0.091 nan 4.420 nan 0.000 0.216 279 P C -0.084 177.125 177.300 -0.153 0.000 1.150 279 P CA 0.804 63.820 63.100 -0.142 0.000 0.837 279 P CB 0.188 31.709 31.700 -0.297 0.000 0.786 280 L N -3.139 117.901 121.223 -0.304 0.000 2.409 280 L HA 0.472 4.820 4.340 0.013 0.000 0.255 280 L C -2.694 174.272 176.870 0.159 0.000 1.027 280 L CA -2.989 51.758 54.840 -0.155 0.000 0.834 280 L CB 2.242 44.073 42.059 -0.380 0.000 1.426 280 L HN -0.429 nan 8.230 nan 0.000 0.411 281 P HA 0.041 nan 4.420 nan 0.000 0.266 281 P C -1.291 176.167 177.300 0.264 0.000 1.195 281 P CA -0.008 63.220 63.100 0.213 0.000 0.768 281 P CB 0.443 32.164 31.700 0.036 0.000 0.838 282 L N 4.568 125.935 121.223 0.240 0.000 2.329 282 L HA 0.387 4.735 4.340 0.013 0.000 0.279 282 L C -0.895 176.013 176.870 0.062 0.000 1.014 282 L CA -0.868 54.079 54.840 0.179 0.000 0.814 282 L CB 2.148 44.295 42.059 0.148 0.000 1.257 282 L HN 0.029 nan 8.230 nan 0.000 0.424 283 V N 4.647 124.575 119.914 0.024 0.000 2.432 283 V HA 0.187 4.315 4.120 0.013 0.000 0.271 283 V C 1.442 177.501 176.094 -0.057 0.000 1.046 283 V CA 0.279 62.551 62.300 -0.046 0.000 0.945 283 V CB 1.011 32.812 31.823 -0.036 0.000 0.992 283 V HN 0.977 nan 8.190 nan 0.000 0.471 284 T N 1.362 115.850 114.554 -0.110 0.000 3.040 284 T HA 0.270 4.628 4.350 0.013 0.000 0.252 284 T C 0.128 174.887 174.700 0.098 0.000 1.064 284 T CA 0.302 62.404 62.100 0.003 0.000 1.110 284 T CB 0.083 69.004 68.868 0.089 0.000 0.921 284 T HN 0.643 nan 8.240 nan 0.000 0.480 285 F N -0.755 119.155 119.950 -0.067 0.000 2.770 285 F HA 0.769 5.305 4.527 0.015 0.000 0.313 285 F C -2.092 173.573 175.800 -0.225 0.000 1.154 285 F CA -1.687 56.196 58.000 -0.195 0.000 0.923 285 F CB 1.352 40.213 39.000 -0.232 0.000 1.301 285 F HN -0.270 nan 8.300 nan 0.000 0.449 286 K N 1.401 121.761 120.400 -0.066 0.000 2.468 286 K HA 0.631 4.959 4.320 0.013 0.000 0.252 286 K C -2.216 174.272 176.600 -0.188 0.000 0.932 286 K CA -0.845 55.427 56.287 -0.024 0.000 0.794 286 K CB 2.758 35.218 32.500 -0.067 0.000 1.241 286 K HN 0.676 nan 8.250 nan 0.000 0.428 287 Y N -0.227 120.257 120.300 0.308 0.000 2.588 287 Y HA 0.424 4.981 4.550 0.012 0.000 0.343 287 Y C 0.062 176.034 175.900 0.120 0.000 1.065 287 Y CA -0.750 57.454 58.100 0.173 0.000 1.038 287 Y CB 2.580 41.097 38.460 0.095 0.000 1.297 287 Y HN 0.706 nan 8.280 nan 0.000 0.467 288 T N -1.767 112.931 114.554 0.241 0.000 2.896 288 T HA 0.619 4.977 4.350 0.013 0.000 0.297 288 T C -0.772 173.952 174.700 0.040 0.000 1.108 288 T CA -0.580 61.567 62.100 0.079 0.000 1.004 288 T CB 2.524 71.402 68.868 0.017 0.000 1.159 288 T HN 0.657 nan 8.240 nan 0.000 0.499 289 D N 0.697 121.085 120.400 -0.021 0.000 3.528 289 D HA -0.287 4.361 4.640 0.013 0.000 0.163 289 D C 1.776 178.041 176.300 -0.059 0.000 1.069 289 D CA 1.830 55.794 54.000 -0.059 0.000 1.082 289 D CB -1.427 39.357 40.800 -0.028 0.000 0.538 289 D HN 1.035 nan 8.370 nan 0.000 0.579 290 A N 0.236 123.025 122.820 -0.051 0.000 2.070 290 A HA -0.201 4.126 4.320 0.013 0.000 0.220 290 A C 2.132 179.679 177.584 -0.062 0.000 1.159 290 A CA 2.406 54.408 52.037 -0.057 0.000 0.656 290 A CB -0.477 18.493 19.000 -0.050 0.000 0.800 290 A HN 0.486 nan 8.150 nan 0.000 0.453 291 Q N -0.459 119.309 119.800 -0.053 0.000 2.234 291 Q HA -0.128 4.219 4.340 0.013 0.000 0.206 291 Q C 1.958 177.895 176.000 -0.106 0.000 0.980 291 Q CA 1.506 57.245 55.803 -0.107 0.000 0.869 291 Q CB -0.404 28.290 28.738 -0.074 0.000 0.912 291 Q HN 0.537 nan 8.270 nan 0.000 0.436 292 V N 0.668 120.567 119.914 -0.026 0.000 2.407 292 V HA -0.272 3.856 4.120 0.013 0.000 0.248 292 V C 1.930 178.006 176.094 -0.029 0.000 1.055 292 V CA 1.724 64.028 62.300 0.007 0.000 1.049 292 V CB -0.430 31.403 31.823 0.016 0.000 0.662 292 V HN 0.300 nan 8.190 nan 0.000 0.455 293 Q N 0.081 119.850 119.800 -0.052 0.000 2.119 293 Q HA -0.121 4.226 4.340 0.013 0.000 0.201 293 Q C 2.373 178.333 176.000 -0.067 0.000 0.972 293 Q CA 2.134 57.906 55.803 -0.053 0.000 0.847 293 Q CB -0.919 27.787 28.738 -0.054 0.000 0.903 293 Q HN 0.673 nan 8.270 nan 0.000 0.433 294 T N -0.235 114.258 114.554 -0.101 0.000 2.821 294 T HA -0.077 4.281 4.350 0.013 0.000 0.267 294 T C 1.914 176.524 174.700 -0.150 0.000 1.046 294 T CA 1.069 63.090 62.100 -0.131 0.000 1.139 294 T CB -0.324 68.438 68.868 -0.177 0.000 0.871 294 T HN 0.021 nan 8.240 nan 0.000 0.454 295 V N 1.620 121.434 119.914 -0.168 0.000 2.287 295 V HA -0.223 3.905 4.120 0.013 0.000 0.248 295 V C 2.710 178.781 176.094 -0.038 0.000 1.053 295 V CA 1.708 63.928 62.300 -0.132 0.000 1.027 295 V CB -0.548 31.250 31.823 -0.041 0.000 0.646 295 V HN 0.392 nan 8.190 nan 0.000 0.447 296 R N -0.211 120.280 120.500 -0.015 0.000 2.083 296 R HA -0.193 4.155 4.340 0.013 0.000 0.237 296 R C 2.533 178.829 176.300 -0.007 0.000 1.137 296 R CA 1.630 57.732 56.100 0.003 0.000 0.951 296 R CB -0.406 29.893 30.300 -0.002 0.000 0.851 296 R HN 0.356 nan 8.270 nan 0.000 0.434 297 K N 1.276 121.660 120.400 -0.027 0.000 2.026 297 K HA -0.133 4.194 4.320 0.013 0.000 0.208 297 K C 2.012 178.595 176.600 -0.028 0.000 1.048 297 K CA 1.458 57.728 56.287 -0.028 0.000 0.929 297 K CB -0.168 32.308 32.500 -0.040 0.000 0.713 297 K HN 0.157 nan 8.250 nan 0.000 0.439 298 I N 1.048 121.590 120.570 -0.047 0.000 2.226 298 I HA -0.260 3.918 4.170 0.013 0.000 0.245 298 I C 2.536 178.646 176.117 -0.010 0.000 1.100 298 I CA 1.195 62.468 61.300 -0.044 0.000 1.374 298 I CB -0.401 37.547 38.000 -0.086 0.000 1.057 298 I HN 0.147 nan 8.210 nan 0.000 0.413 299 A N 0.311 123.136 122.820 0.009 0.000 1.908 299 A HA -0.287 4.040 4.320 0.013 0.000 0.218 299 A C 2.302 179.909 177.584 0.040 0.000 1.181 299 A CA 2.112 54.176 52.037 0.045 0.000 0.627 299 A CB -0.662 18.382 19.000 0.074 0.000 0.818 299 A HN 0.508 nan 8.150 nan 0.000 0.445 300 E N -0.193 120.023 120.200 0.026 0.000 2.072 300 E HA -0.209 4.149 4.350 0.013 0.000 0.191 300 E C 1.875 178.487 176.600 0.021 0.000 0.985 300 E CA 1.352 57.767 56.400 0.026 0.000 0.801 300 E CB -0.127 29.584 29.700 0.018 0.000 0.750 300 E HN 0.754 nan 8.360 nan 0.000 0.452 301 E N -0.093 120.113 120.200 0.011 0.000 2.204 301 E HA -0.151 4.206 4.350 0.013 0.000 0.194 301 E C 1.577 178.185 176.600 0.013 0.000 0.989 301 E CA 0.784 57.188 56.400 0.007 0.000 0.824 301 E CB 0.135 29.833 29.700 -0.004 0.000 0.756 301 E HN 0.219 nan 8.360 nan 0.000 0.477 302 E N -0.609 119.603 120.200 0.020 0.000 2.476 302 E HA 0.069 4.427 4.350 0.013 0.000 0.199 302 E C 0.911 177.535 176.600 0.039 0.000 1.021 302 E CA 0.493 56.909 56.400 0.027 0.000 0.907 302 E CB 1.085 30.803 29.700 0.029 0.000 0.974 302 E HN 0.302 nan 8.360 nan 0.000 0.489 303 G N 1.551 110.377 108.800 0.043 0.000 2.182 303 G HA2 -0.251 3.716 3.960 0.013 0.000 0.248 303 G HA3 -0.251 3.716 3.960 0.013 0.000 0.248 303 G C 0.148 175.090 174.900 0.071 0.000 1.042 303 G CA 0.357 45.489 45.100 0.053 0.000 0.775 303 G HN 0.126 nan 8.290 nan 0.000 0.501 304 V N 1.464 121.425 119.914 0.079 0.000 2.370 304 V HA 0.447 4.575 4.120 0.013 0.000 0.279 304 V C -1.361 174.798 176.094 0.108 0.000 1.029 304 V CA -1.664 60.697 62.300 0.101 0.000 0.870 304 V CB 1.536 33.428 31.823 0.115 0.000 0.984 304 V HN 0.205 nan 8.190 nan 0.000 0.451 305 P HA 0.321 nan 4.420 nan 0.000 0.269 305 P C -0.589 176.757 177.300 0.076 0.000 1.209 305 P CA -0.045 63.140 63.100 0.142 0.000 0.776 305 P CB 0.846 32.702 31.700 0.261 0.000 0.876 306 I N 2.431 123.018 120.570 0.028 0.000 2.466 306 I HA 0.391 4.569 4.170 0.013 0.000 0.289 306 I C -1.530 174.523 176.117 -0.108 0.000 1.026 306 I CA -0.901 60.391 61.300 -0.014 0.000 1.078 306 I CB 0.857 38.876 38.000 0.031 0.000 1.249 306 I HN 0.105 nan 8.210 nan 0.000 0.429 307 L N 6.700 127.825 121.223 -0.163 0.000 2.346 307 L HA 0.482 4.830 4.340 0.013 0.000 0.276 307 L C -0.406 176.366 176.870 -0.163 0.000 1.006 307 L CA -0.682 54.002 54.840 -0.260 0.000 0.817 307 L CB 1.864 43.671 42.059 -0.420 0.000 1.272 307 L HN 0.599 nan 8.230 nan 0.000 0.421 308 Q N 3.361 123.073 119.800 -0.147 0.000 2.314 308 Q HA 0.300 4.648 4.340 0.013 0.000 0.257 308 Q C -0.663 175.275 176.000 -0.102 0.000 0.975 308 Q CA -0.449 55.298 55.803 -0.094 0.000 0.933 308 Q CB 0.716 29.415 28.738 -0.064 0.000 1.195 308 Q HN 0.435 nan 8.270 nan 0.000 0.426 309 R N 5.516 125.968 120.500 -0.080 0.000 2.850 309 R HA 0.250 4.598 4.340 0.013 0.000 0.266 309 R C -0.537 175.736 176.300 -0.045 0.000 1.782 309 R CA -0.116 55.942 56.100 -0.070 0.000 1.310 309 R CB -0.347 29.898 30.300 -0.091 0.000 1.337 309 R HN 0.883 nan 8.270 nan 0.000 0.546 310 I N 3.378 123.928 120.570 -0.033 0.000 2.127 310 I HA -0.099 4.078 4.170 0.013 0.000 0.241 310 I C -0.817 175.292 176.117 -0.013 0.000 1.075 310 I CA 0.894 62.181 61.300 -0.022 0.000 1.334 310 I CB -0.522 37.468 38.000 -0.017 0.000 1.040 310 I HN 0.409 nan 8.210 nan 0.000 0.405 311 P HA -0.177 nan 4.420 nan 0.000 0.215 311 P C 1.819 179.126 177.300 0.011 0.000 1.153 311 P CA 1.184 64.289 63.100 0.009 0.000 0.853 311 P CB 0.018 31.721 31.700 0.005 0.000 0.788 312 L N -0.233 120.985 121.223 -0.009 0.000 2.027 312 L HA -0.053 4.294 4.340 0.013 0.000 0.206 312 L C 2.269 179.131 176.870 -0.013 0.000 1.074 312 L CA 1.989 56.820 54.840 -0.015 0.000 0.745 312 L CB -1.618 40.420 42.059 -0.035 0.000 0.898 312 L HN -0.122 nan 8.230 nan 0.000 0.433 313 A N -0.184 122.623 122.820 -0.023 0.000 1.892 313 A HA -0.278 4.050 4.320 0.013 0.000 0.218 313 A C 2.415 179.989 177.584 -0.016 0.000 1.188 313 A CA 2.173 54.195 52.037 -0.025 0.000 0.631 313 A CB -0.620 18.361 19.000 -0.032 0.000 0.822 313 A HN 0.521 nan 8.150 nan 0.000 0.447 314 R N -0.654 119.839 120.500 -0.012 0.000 2.080 314 R HA -0.101 4.247 4.340 0.013 0.000 0.236 314 R C 2.527 178.886 176.300 0.097 0.000 1.137 314 R CA 1.394 57.497 56.100 0.006 0.000 0.943 314 R CB -0.550 29.807 30.300 0.094 0.000 0.846 314 R HN 0.522 nan 8.270 nan 0.000 0.431 315 A N 1.096 123.988 122.820 0.119 0.000 1.902 315 A HA -0.119 4.209 4.320 0.013 0.000 0.217 315 A C 2.194 179.838 177.584 0.101 0.000 1.181 315 A CA 1.191 53.315 52.037 0.146 0.000 0.623 315 A CB -0.519 18.530 19.000 0.082 0.000 0.818 315 A HN 0.182 nan 8.150 nan 0.000 0.443 316 L N -2.357 118.889 121.223 0.038 0.000 2.093 316 L HA -0.166 4.182 4.340 0.013 0.000 0.208 316 L C 2.551 179.409 176.870 -0.019 0.000 1.085 316 L CA 1.563 56.406 54.840 0.004 0.000 0.755 316 L CB -0.655 41.386 42.059 -0.029 0.000 0.904 316 L HN 0.558 nan 8.230 nan 0.000 0.435 317 Y N -0.103 120.090 120.300 -0.178 0.000 2.081 317 Y HA -0.314 4.243 4.550 0.012 0.000 0.280 317 Y C 2.194 177.923 175.900 -0.285 0.000 1.163 317 Y CA 1.804 59.702 58.100 -0.337 0.000 1.135 317 Y CB -0.459 37.641 38.460 -0.601 0.000 0.970 317 Y HN 0.070 nan 8.280 nan 0.000 0.498 318 W N -0.034 121.317 121.300 0.086 0.000 2.453 318 W HA -0.106 4.560 4.660 0.010 0.000 0.289 318 W C 1.872 178.385 176.519 -0.009 0.000 1.215 318 W CA 0.753 58.116 57.345 0.029 0.000 1.297 318 W CB 0.022 29.541 29.460 0.098 0.000 1.113 318 W HN 0.040 nan 8.180 nan 0.000 0.551 319 D N -0.754 119.780 120.400 0.224 0.000 2.431 319 D HA 0.140 4.787 4.640 0.013 0.000 0.227 319 D C 0.844 177.281 176.300 0.227 0.000 1.030 319 D CA 0.360 54.482 54.000 0.204 0.000 0.897 319 D CB -0.510 40.389 40.800 0.166 0.000 1.058 319 D HN -0.119 nan 8.370 nan 0.000 0.500 320 A N 0.881 123.782 122.820 0.134 0.000 2.407 320 A HA 0.390 4.718 4.320 0.013 0.000 0.248 320 A C -0.311 177.351 177.584 0.131 0.000 1.082 320 A CA -0.133 52.013 52.037 0.182 0.000 0.785 320 A CB 0.257 19.287 19.000 0.049 0.000 1.020 320 A HN 0.046 nan 8.150 nan 0.000 0.489 321 L N 2.186 123.502 121.223 0.155 0.000 2.295 321 L HA 0.348 4.696 4.340 0.013 0.000 0.285 321 L C 0.266 177.155 176.870 0.032 0.000 1.035 321 L CA -0.050 54.766 54.840 -0.039 0.000 0.806 321 L CB 1.424 43.255 42.059 -0.380 0.000 1.214 321 L HN 0.466 nan 8.230 nan 0.000 0.426 322 V N 2.732 122.663 119.914 0.028 0.000 2.763 322 V HA 0.019 4.147 4.120 0.013 0.000 0.306 322 V C 0.902 177.059 176.094 0.105 0.000 1.059 322 V CA 0.318 62.642 62.300 0.040 0.000 1.138 322 V CB 0.431 32.263 31.823 0.014 0.000 0.940 322 V HN 0.944 nan 8.190 nan 0.000 0.489 323 D N 1.250 121.666 120.400 0.026 0.000 2.911 323 D HA -0.195 4.452 4.640 0.013 0.000 0.227 323 D C -0.208 175.925 176.300 -0.279 0.000 1.164 323 D CA 1.411 55.361 54.000 -0.084 0.000 0.782 323 D CB -1.077 39.671 40.800 -0.087 0.000 1.094 323 D HN 0.911 nan 8.370 nan 0.000 0.425 324 H N -1.624 117.324 119.070 -0.203 0.000 2.834 324 H HA 0.515 5.079 4.556 0.012 0.000 0.369 324 H C -0.346 174.896 175.328 -0.143 0.000 1.174 324 H CA -0.706 55.187 56.048 -0.258 0.000 1.165 324 H CB 0.546 30.214 29.762 -0.157 0.000 1.820 324 H HN -0.119 nan 8.280 nan 0.000 0.558 325 Y N 0.988 121.391 120.300 0.172 0.000 2.550 325 Y HA 0.037 4.594 4.550 0.012 0.000 0.343 325 Y C 1.177 177.132 175.900 0.092 0.000 1.245 325 Y CA -0.554 57.611 58.100 0.108 0.000 1.462 325 Y CB -0.223 38.289 38.460 0.086 0.000 1.340 325 Y HN 0.428 nan 8.280 nan 0.000 0.604 326 I N 1.437 122.111 120.570 0.174 0.000 2.872 326 I HA 0.173 4.351 4.170 0.013 0.000 0.291 326 I C -2.446 173.548 176.117 -0.205 0.000 1.216 326 I CA -1.902 59.392 61.300 -0.010 0.000 1.424 326 I CB -0.113 37.867 38.000 -0.033 0.000 1.351 326 I HN 0.310 nan 8.210 nan 0.000 0.592 327 P HA 0.051 nan 4.420 nan 0.000 0.270 327 P C 0.355 177.451 177.300 -0.340 0.000 1.223 327 P CA -0.018 62.623 63.100 -0.766 0.000 0.785 327 P CB 0.872 32.149 31.700 -0.705 0.000 0.923 328 A N 2.281 124.938 122.820 -0.271 0.000 1.908 328 A HA -0.249 4.079 4.320 0.013 0.000 0.218 328 A C 1.834 179.356 177.584 -0.103 0.000 1.181 328 A CA 1.717 53.676 52.037 -0.131 0.000 0.627 328 A CB -1.261 17.694 19.000 -0.075 0.000 0.818 328 A HN 0.655 nan 8.150 nan 0.000 0.445 329 E N -0.942 119.196 120.200 -0.105 0.000 2.267 329 E HA -0.210 4.148 4.350 0.013 0.000 0.197 329 E C 1.498 178.061 176.600 -0.061 0.000 0.998 329 E CA 1.214 57.575 56.400 -0.065 0.000 0.830 329 E CB -0.064 29.609 29.700 -0.045 0.000 0.751 329 E HN 0.644 nan 8.360 nan 0.000 0.491 330 Q N -0.345 119.406 119.800 -0.083 0.000 2.247 330 Q HA 0.176 4.523 4.340 0.013 0.000 0.204 330 Q C 1.487 177.444 176.000 -0.071 0.000 0.872 330 Q CA -0.059 55.703 55.803 -0.068 0.000 0.951 330 Q CB 0.356 29.052 28.738 -0.070 0.000 1.099 330 Q HN 0.271 nan 8.270 nan 0.000 0.501 331 I N 0.364 120.888 120.570 -0.076 0.000 2.127 331 I HA -0.341 3.836 4.170 0.013 0.000 0.241 331 I C 2.283 178.357 176.117 -0.071 0.000 1.075 331 I CA 1.562 62.814 61.300 -0.079 0.000 1.334 331 I CB -0.068 37.886 38.000 -0.076 0.000 1.040 331 I HN 0.359 nan 8.210 nan 0.000 0.405 332 E N 1.019 121.186 120.200 -0.055 0.000 2.058 332 E HA -0.269 4.088 4.350 0.013 0.000 0.194 332 E C 2.229 178.805 176.600 -0.041 0.000 0.997 332 E CA 1.536 57.910 56.400 -0.044 0.000 0.801 332 E CB -0.074 29.606 29.700 -0.033 0.000 0.746 332 E HN 0.495 nan 8.360 nan 0.000 0.450 333 A N 0.002 122.798 122.820 -0.040 0.000 1.930 333 A HA -0.125 4.202 4.320 0.013 0.000 0.217 333 A C 2.359 179.917 177.584 -0.044 0.000 1.175 333 A CA 1.852 53.867 52.037 -0.037 0.000 0.627 333 A CB -0.766 18.214 19.000 -0.034 0.000 0.815 333 A HN 0.342 nan 8.150 nan 0.000 0.443 334 T N 0.384 114.904 114.554 -0.056 0.000 2.777 334 T HA 0.020 4.378 4.350 0.013 0.000 0.266 334 T C 2.248 176.903 174.700 -0.074 0.000 1.040 334 T CA 1.415 63.476 62.100 -0.065 0.000 1.141 334 T CB -0.459 68.364 68.868 -0.075 0.000 0.868 334 T HN 0.577 nan 8.240 nan 0.000 0.444 335 A N 1.865 124.632 122.820 -0.087 0.000 1.883 335 A HA -0.204 4.123 4.320 0.013 0.000 0.217 335 A C 2.202 179.763 177.584 -0.039 0.000 1.186 335 A CA 1.832 53.813 52.037 -0.092 0.000 0.624 335 A CB -0.674 18.273 19.000 -0.088 0.000 0.822 335 A HN 0.579 nan 8.150 nan 0.000 0.444 336 E N -0.457 119.732 120.200 -0.019 0.000 2.070 336 E HA -0.214 4.144 4.350 0.013 0.000 0.197 336 E C 2.114 178.745 176.600 0.051 0.000 1.004 336 E CA 1.970 58.379 56.400 0.014 0.000 0.805 336 E CB -0.518 29.184 29.700 0.004 0.000 0.744 336 E HN 0.700 nan 8.360 nan 0.000 0.451 337 V N -0.600 119.326 119.914 0.021 0.000 2.515 337 V HA -0.166 3.961 4.120 0.013 0.000 0.250 337 V C 2.009 178.185 176.094 0.136 0.000 1.058 337 V CA 1.376 63.700 62.300 0.040 0.000 1.064 337 V CB -0.503 31.293 31.823 -0.045 0.000 0.675 337 V HN 0.173 nan 8.190 nan 0.000 0.461 338 L N -0.604 120.664 121.223 0.075 0.000 2.240 338 L HA 0.054 4.402 4.340 0.013 0.000 0.211 338 L C 3.042 179.979 176.870 0.113 0.000 1.106 338 L CA 1.191 56.084 54.840 0.089 0.000 0.793 338 L CB -0.531 41.515 42.059 -0.022 0.000 0.927 338 L HN 0.228 nan 8.230 nan 0.000 0.446 339 R N -0.643 119.911 120.500 0.092 0.000 2.083 339 R HA -0.236 4.112 4.340 0.013 0.000 0.237 339 R C 2.082 178.455 176.300 0.122 0.000 1.137 339 R CA 2.201 58.351 56.100 0.083 0.000 0.951 339 R CB -0.584 29.753 30.300 0.061 0.000 0.851 339 R HN 0.370 nan 8.270 nan 0.000 0.434 340 W N 1.832 123.131 121.300 -0.001 0.000 2.298 340 W HA -0.221 4.437 4.660 -0.003 0.000 0.328 340 W C 1.078 177.605 176.519 0.014 0.000 1.259 340 W CA 1.011 58.359 57.345 0.005 0.000 1.251 340 W CB -0.578 28.884 29.460 0.004 0.000 1.161 340 W HN 0.016 nan 8.180 nan 0.000 0.466 341 L N 0.000 121.531 121.223 0.513 0.000 2.949 341 L HA 0.000 4.348 4.340 0.013 0.000 0.249 341 L CA 0.000 55.037 54.840 0.328 0.000 0.813 341 L CB 0.000 42.263 42.059 0.341 0.000 0.961 341 L HN 0.000 nan 8.230 nan 0.000 0.502