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 1u80_1_A DATA FIRST_RESID 183 DATA SEQUENCE VNDLKHLNIM ITAGPTREPL DPVRYISDHS SGKMGFAIAA AAARRGANVT DATA SEQUENCE LVSGPVSLPT PPFVKRVDVM TALEMEAAVN ASVQQQNIFI GCAAVADYRA DATA SEQUENCE ATVAPEKIKK XXXXXXELTI KMVKNPDIVA GVAALKDHRP YVVGFAAETN DATA SEQUENCE NVEEYARQKR IRKNLDLICA NDVSQPTQGF NSDNNALHLF WQDGDKVLPL DATA SEQUENCE ERKELLGQLL LDEIVTRYDE KNR 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 183 V HA 0.000 nan 4.120 nan 0.000 0.244 183 V C 0.000 176.054 176.094 -0.067 0.000 1.182 183 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 183 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 184 N N 4.013 122.658 118.700 -0.092 0.000 2.657 184 N HA -0.043 4.697 4.740 -0.000 0.000 0.308 184 N C 0.669 176.107 175.510 -0.119 0.000 1.212 184 N CA 0.196 53.175 53.050 -0.117 0.000 1.157 184 N CB 0.354 38.748 38.487 -0.156 0.000 1.462 184 N HN 0.841 nan 8.380 nan 0.000 0.509 185 D N 0.684 121.032 120.400 -0.086 0.000 2.350 185 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 185 D C 1.040 177.291 176.300 -0.081 0.000 0.968 185 D CA 0.816 54.772 54.000 -0.073 0.000 0.894 185 D CB 0.048 40.822 40.800 -0.045 0.000 0.909 185 D HN 0.461 nan 8.370 nan 0.000 0.520 186 L N 0.006 121.171 121.223 -0.097 0.000 2.769 186 L HA 0.215 4.555 4.340 -0.000 0.000 0.240 186 L C 1.895 178.684 176.870 -0.134 0.000 1.163 186 L CA -0.292 54.494 54.840 -0.091 0.000 0.962 186 L CB -0.005 42.008 42.059 -0.075 0.000 1.258 186 L HN -0.031 nan 8.230 nan 0.000 0.513 187 K N -1.128 119.132 120.400 -0.233 0.000 2.281 187 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 187 K C 0.895 177.323 176.600 -0.286 0.000 1.046 187 K CA 1.256 57.355 56.287 -0.312 0.000 0.938 187 K CB -0.238 32.002 32.500 -0.433 0.000 0.737 187 K HN 0.361 nan 8.250 nan 0.000 0.458 188 H N 0.014 119.070 119.070 -0.023 0.000 2.524 188 H HA 0.258 4.814 4.556 -0.000 0.000 0.299 188 H C -0.712 174.610 175.328 -0.010 0.000 1.074 188 H CA -0.544 55.497 56.048 -0.012 0.000 1.115 188 H CB 0.062 29.823 29.762 -0.001 0.000 1.522 188 H HN 0.034 nan 8.280 nan 0.000 0.543 189 L N 1.710 122.956 121.223 0.039 0.000 2.322 189 L HA 0.293 4.633 4.340 -0.000 0.000 0.281 189 L C -0.300 176.553 176.870 -0.028 0.000 1.014 189 L CA -0.604 54.227 54.840 -0.015 0.000 0.815 189 L CB 1.536 43.551 42.059 -0.074 0.000 1.247 189 L HN -0.014 nan 8.230 nan 0.000 0.421 190 N N 4.861 123.545 118.700 -0.027 0.000 2.444 190 N HA 0.539 5.279 4.740 -0.000 0.000 0.262 190 N C -1.053 174.438 175.510 -0.033 0.000 0.974 190 N CA -0.085 52.957 53.050 -0.013 0.000 0.933 190 N CB 1.320 39.816 38.487 0.016 0.000 1.137 190 N HN 0.402 nan 8.380 nan 0.000 0.498 191 I N 2.107 122.657 120.570 -0.034 0.000 2.410 191 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 191 I C -0.191 175.912 176.117 -0.023 0.000 1.009 191 I CA -0.560 60.716 61.300 -0.040 0.000 1.111 191 I CB 1.673 39.632 38.000 -0.068 0.000 1.262 191 I HN 0.264 nan 8.210 nan 0.000 0.443 192 M N 7.545 127.151 119.600 0.010 0.000 2.318 192 M HA 0.609 5.089 4.480 -0.000 0.000 0.347 192 M C -1.428 174.784 176.300 -0.146 0.000 1.175 192 M CA -0.169 55.141 55.300 0.015 0.000 1.075 192 M CB 1.330 34.050 32.600 0.201 0.000 1.614 192 M HN 0.478 nan 8.290 nan 0.000 0.456 193 I N 3.867 124.335 120.570 -0.170 0.000 2.512 193 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 193 I C -0.298 175.696 176.117 -0.205 0.000 1.069 193 I CA -0.791 60.352 61.300 -0.260 0.000 1.056 193 I CB 2.392 40.282 38.000 -0.183 0.000 1.229 193 I HN 0.696 nan 8.210 nan 0.000 0.429 194 T N 2.728 117.132 114.554 -0.250 0.000 2.909 194 T HA 0.883 5.233 4.350 -0.000 0.000 0.286 194 T C -0.253 174.406 174.700 -0.069 0.000 1.002 194 T CA -0.532 61.517 62.100 -0.085 0.000 1.074 194 T CB 2.167 71.044 68.868 0.015 0.000 0.984 194 T HN 0.764 nan 8.240 nan 0.000 0.495 195 A N 1.039 123.861 122.820 0.004 0.000 2.609 195 A HA 0.969 5.289 4.320 -0.000 0.000 0.291 195 A C 0.379 178.010 177.584 0.079 0.000 1.096 195 A CA -0.198 51.870 52.037 0.051 0.000 0.684 195 A CB 0.957 20.064 19.000 0.178 0.000 1.282 195 A HN 2.385 nan 8.150 nan 0.000 0.412 196 G N -0.078 108.749 108.800 0.045 0.000 2.741 196 G HA2 0.063 4.023 3.960 -0.000 0.000 0.222 196 G HA3 0.063 4.023 3.960 -0.000 0.000 0.222 196 G C -2.987 171.905 174.900 -0.015 0.000 1.364 196 G CA -0.038 45.065 45.100 0.005 0.000 0.866 196 G HN 1.033 nan 8.290 nan 0.000 0.555 197 P HA 0.625 nan 4.420 nan 0.000 0.307 197 P C -0.637 176.638 177.300 -0.041 0.000 1.307 197 P CA -0.229 62.844 63.100 -0.045 0.000 0.814 197 P CB 1.967 33.624 31.700 -0.070 0.000 1.311 198 T N 0.138 114.666 114.554 -0.042 0.000 2.887 198 T HA 0.458 4.808 4.350 -0.000 0.000 0.288 198 T C -0.407 174.256 174.700 -0.062 0.000 1.021 198 T CA -0.547 61.526 62.100 -0.043 0.000 1.000 198 T CB 0.779 69.635 68.868 -0.019 0.000 1.034 198 T HN 0.227 nan 8.240 nan 0.000 0.467 199 R N 2.493 122.934 120.500 -0.099 0.000 2.388 199 R HA 0.312 4.652 4.340 -0.000 0.000 0.314 199 R C -0.878 175.394 176.300 -0.047 0.000 0.959 199 R CA -0.779 55.238 56.100 -0.138 0.000 0.851 199 R CB 1.302 31.345 30.300 -0.428 0.000 1.168 199 R HN 0.481 nan 8.270 nan 0.000 0.472 200 E N 5.073 125.302 120.200 0.047 0.000 2.014 200 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 200 E C -2.173 174.490 176.600 0.104 0.000 0.997 200 E CA -2.165 54.272 56.400 0.061 0.000 0.804 200 E CB 1.101 30.842 29.700 0.069 0.000 1.090 200 E HN 0.331 nan 8.360 nan 0.000 0.401 201 P HA 0.062 nan 4.420 nan 0.000 0.270 201 P C 0.344 177.690 177.300 0.075 0.000 1.223 201 P CA -0.057 63.105 63.100 0.103 0.000 0.785 201 P CB 1.284 33.021 31.700 0.062 0.000 0.923 202 L N -0.284 120.980 121.223 0.068 0.000 2.803 202 L HA 0.231 4.571 4.340 -0.000 0.000 0.246 202 L C 0.587 177.475 176.870 0.031 0.000 1.100 202 L CA 0.205 55.069 54.840 0.040 0.000 0.919 202 L CB -0.033 42.042 42.059 0.025 0.000 1.285 202 L HN 0.460 nan 8.230 nan 0.000 0.522 203 D N -2.930 117.493 120.400 0.039 0.000 2.865 203 D HA 0.182 4.822 4.640 -0.000 0.000 0.343 203 D C -2.511 173.812 176.300 0.039 0.000 1.372 203 D CA -1.017 53.001 54.000 0.030 0.000 0.862 203 D CB 0.381 41.192 40.800 0.019 0.000 1.425 203 D HN -0.377 nan 8.370 nan 0.000 0.501 204 P HA 0.007 nan 4.420 nan 0.000 0.222 204 P C 1.255 178.585 177.300 0.049 0.000 1.147 204 P CA 1.583 64.703 63.100 0.034 0.000 0.790 204 P CB 0.233 31.947 31.700 0.022 0.000 0.780 205 V N -5.079 114.866 119.914 0.051 0.000 3.539 205 V HA 0.296 4.416 4.120 -0.000 0.000 0.262 205 V C 0.645 176.785 176.094 0.077 0.000 1.381 205 V CA -0.011 62.327 62.300 0.063 0.000 1.060 205 V CB -0.124 31.718 31.823 0.032 0.000 0.842 205 V HN -0.172 nan 8.190 nan 0.000 0.445 206 R N 1.152 121.682 120.500 0.049 0.000 2.474 206 R HA 0.680 5.020 4.340 -0.000 0.000 0.295 206 R C -1.196 175.149 176.300 0.075 0.000 0.980 206 R CA -0.380 55.713 56.100 -0.011 0.000 0.934 206 R CB 1.556 31.831 30.300 -0.043 0.000 1.101 206 R HN 0.647 nan 8.270 nan 0.000 0.469 207 Y N -1.078 119.214 120.300 -0.015 0.000 2.581 207 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 207 Y C -1.163 174.722 175.900 -0.024 0.000 1.108 207 Y CA -1.393 56.697 58.100 -0.016 0.000 1.033 207 Y CB 1.098 39.547 38.460 -0.018 0.000 1.318 207 Y HN 0.359 nan 8.280 nan 0.000 0.459 208 I N 2.918 123.617 120.570 0.214 0.000 2.428 208 I HA 0.644 4.814 4.170 -0.000 0.000 0.296 208 I C 0.000 176.239 176.117 0.203 0.000 0.985 208 I CA -0.505 60.866 61.300 0.119 0.000 1.260 208 I CB 1.764 39.809 38.000 0.076 0.000 1.389 208 I HN 0.780 nan 8.210 nan 0.000 0.484 209 S N 3.959 119.724 115.700 0.109 0.000 2.611 209 S HA 0.440 4.910 4.470 -0.000 0.000 0.268 209 S C -1.723 172.826 174.600 -0.085 0.000 1.156 209 S CA -0.750 57.488 58.200 0.062 0.000 0.817 209 S CB 1.916 65.226 63.200 0.183 0.000 1.122 209 S HN 0.545 nan 8.310 nan 0.000 0.466 210 D N 0.856 121.183 120.400 -0.123 0.000 2.384 210 D HA 0.466 5.106 4.640 -0.000 0.000 0.250 210 D C -0.780 175.313 176.300 -0.344 0.000 1.029 210 D CA -0.234 53.632 54.000 -0.224 0.000 0.990 210 D CB 0.464 41.195 40.800 -0.115 0.000 1.175 210 D HN 0.509 nan 8.370 nan 0.000 0.532 211 H N 0.116 118.949 119.070 -0.395 0.000 2.620 211 H HA 0.510 5.066 4.556 -0.000 0.000 0.313 211 H C -0.476 174.459 175.328 -0.655 0.000 1.075 211 H CA 0.116 55.785 56.048 -0.632 0.000 1.397 211 H CB 1.065 30.129 29.762 -1.162 0.000 1.446 211 H HN 0.071 nan 8.280 nan 0.000 0.493 212 S N 1.437 117.007 115.700 -0.218 0.000 2.561 212 S HA 0.046 4.516 4.470 -0.000 0.000 0.292 212 S C 0.798 175.363 174.600 -0.058 0.000 1.107 212 S CA -0.215 57.922 58.200 -0.105 0.000 0.969 212 S CB 0.420 63.575 63.200 -0.075 0.000 1.150 212 S HN 0.690 nan 8.310 nan 0.000 0.451 213 S N 3.130 118.814 115.700 -0.026 0.000 2.436 213 S HA 0.344 4.814 4.470 -0.000 0.000 0.228 213 S C 1.665 176.182 174.600 -0.137 0.000 1.014 213 S CA 1.094 59.255 58.200 -0.065 0.000 0.950 213 S CB -0.224 62.953 63.200 -0.040 0.000 0.784 213 S HN 2.312 nan 8.310 nan 0.000 0.504 214 G N 1.362 110.102 108.800 -0.100 0.000 2.194 214 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 214 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 214 G C 0.834 175.670 174.900 -0.107 0.000 0.987 214 G CA 0.413 45.443 45.100 -0.117 0.000 0.635 214 G HN 0.514 nan 8.290 nan 0.000 0.520 215 K N -0.738 119.596 120.400 -0.110 0.000 2.044 215 K HA -0.051 4.269 4.320 -0.000 0.000 0.210 215 K C 2.486 179.102 176.600 0.026 0.000 1.049 215 K CA 1.981 58.238 56.287 -0.049 0.000 0.927 215 K CB -0.238 32.241 32.500 -0.035 0.000 0.713 215 K HN 0.412 nan 8.250 nan 0.000 0.443 216 M N 0.643 120.242 119.600 -0.002 0.000 2.073 216 M HA -0.141 4.339 4.480 -0.000 0.000 0.258 216 M C 1.992 178.281 176.300 -0.018 0.000 1.070 216 M CA 2.180 57.464 55.300 -0.027 0.000 1.103 216 M CB -0.855 31.670 32.600 -0.124 0.000 1.321 216 M HN 0.220 nan 8.290 nan 0.000 0.405 217 G N -1.137 107.653 108.800 -0.017 0.000 2.433 217 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 217 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 217 G C 1.303 176.274 174.900 0.118 0.000 1.186 217 G CA 0.855 45.965 45.100 0.016 0.000 0.779 217 G HN 0.465 nan 8.290 nan 0.000 0.543 218 F N 1.954 121.869 119.950 -0.058 0.000 2.126 218 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 218 F C 3.056 178.842 175.800 -0.023 0.000 1.096 218 F CA 0.764 58.742 58.000 -0.036 0.000 1.255 218 F CB -0.681 38.302 39.000 -0.029 0.000 0.997 218 F HN 0.250 nan 8.300 nan 0.000 0.479 219 A N 0.044 122.965 122.820 0.168 0.000 1.933 219 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 219 A C 2.306 179.925 177.584 0.057 0.000 1.175 219 A CA 1.661 53.754 52.037 0.093 0.000 0.628 219 A CB -0.994 18.049 19.000 0.072 0.000 0.814 219 A HN 0.403 nan 8.150 nan 0.000 0.444 220 I N -0.563 120.035 120.570 0.046 0.000 2.233 220 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 220 I C 2.970 179.086 176.117 -0.002 0.000 1.093 220 I CA 0.941 62.259 61.300 0.030 0.000 1.380 220 I CB -0.444 37.579 38.000 0.038 0.000 1.067 220 I HN 0.336 nan 8.210 nan 0.000 0.413 221 A N 0.957 123.756 122.820 -0.036 0.000 1.940 221 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 221 A C 2.527 180.087 177.584 -0.041 0.000 1.176 221 A CA 1.957 53.947 52.037 -0.078 0.000 0.631 221 A CB -0.743 18.145 19.000 -0.186 0.000 0.814 221 A HN 0.445 nan 8.150 nan 0.000 0.446 222 A N -0.135 122.680 122.820 -0.008 0.000 1.873 222 A HA 0.197 4.517 4.320 -0.000 0.000 0.215 222 A C 2.540 180.141 177.584 0.028 0.000 1.186 222 A CA 2.027 54.078 52.037 0.023 0.000 0.616 222 A CB -1.139 17.890 19.000 0.049 0.000 0.823 222 A HN 1.088 nan 8.150 nan 0.000 0.442 223 A N 0.079 122.912 122.820 0.023 0.000 1.873 223 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 223 A C 2.543 180.128 177.584 0.003 0.000 1.193 223 A CA 2.646 54.693 52.037 0.017 0.000 0.629 223 A CB -1.197 17.813 19.000 0.017 0.000 0.826 223 A HN 1.158 nan 8.150 nan 0.000 0.447 224 A N -0.441 122.375 122.820 -0.008 0.000 1.902 224 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 224 A C 2.522 180.093 177.584 -0.022 0.000 1.181 224 A CA 2.256 54.279 52.037 -0.024 0.000 0.623 224 A CB -1.043 17.935 19.000 -0.037 0.000 0.818 224 A HN 1.154 nan 8.150 nan 0.000 0.443 225 A N -0.451 122.371 122.820 0.003 0.000 1.933 225 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 225 A C 2.216 179.811 177.584 0.018 0.000 1.175 225 A CA 1.432 53.489 52.037 0.033 0.000 0.628 225 A CB -0.484 18.585 19.000 0.116 0.000 0.814 225 A HN 0.524 nan 8.150 nan 0.000 0.444 226 R N -0.637 119.887 120.500 0.040 0.000 2.127 226 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 226 R C 1.260 177.536 176.300 -0.040 0.000 1.134 226 R CA 1.450 57.566 56.100 0.026 0.000 0.975 226 R CB -0.187 30.133 30.300 0.035 0.000 0.865 226 R HN 0.431 nan 8.270 nan 0.000 0.447 227 R N -0.164 120.307 120.500 -0.048 0.000 2.555 227 R HA 0.114 4.454 4.340 -0.000 0.000 0.272 227 R C 0.373 176.610 176.300 -0.105 0.000 1.089 227 R CA 0.326 56.384 56.100 -0.070 0.000 1.126 227 R CB 0.629 30.898 30.300 -0.052 0.000 1.250 227 R HN 0.252 nan 8.270 nan 0.000 0.551 228 G N 1.176 109.893 108.800 -0.138 0.000 2.366 228 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.299 228 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.299 228 G C -0.003 174.814 174.900 -0.140 0.000 1.020 228 G CA 0.395 45.386 45.100 -0.182 0.000 1.026 228 G HN 0.491 nan 8.290 nan 0.000 0.512 229 A N -0.141 122.621 122.820 -0.096 0.000 2.312 229 A HA 0.694 5.014 4.320 -0.000 0.000 0.328 229 A C 0.531 178.084 177.584 -0.052 0.000 1.158 229 A CA -0.251 51.741 52.037 -0.076 0.000 0.821 229 A CB 0.629 19.589 19.000 -0.068 0.000 1.170 229 A HN 0.686 nan 8.150 nan 0.000 0.490 230 N N 2.045 120.723 118.700 -0.037 0.000 2.402 230 N HA 0.274 5.014 4.740 -0.000 0.000 0.259 230 N C -1.046 174.454 175.510 -0.016 0.000 1.167 230 N CA -0.191 52.850 53.050 -0.015 0.000 0.949 230 N CB 0.288 38.775 38.487 -0.001 0.000 1.212 230 N HN 0.293 nan 8.380 nan 0.000 0.493 231 V N 3.302 123.207 119.914 -0.015 0.000 2.370 231 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 231 V C 0.320 176.393 176.094 -0.035 0.000 1.029 231 V CA -0.447 61.835 62.300 -0.031 0.000 0.870 231 V CB 1.397 33.195 31.823 -0.042 0.000 0.984 231 V HN 0.533 nan 8.190 nan 0.000 0.451 232 T N 6.464 120.997 114.554 -0.036 0.000 2.772 232 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 232 T C -0.571 174.090 174.700 -0.065 0.000 0.994 232 T CA -0.174 61.905 62.100 -0.035 0.000 0.951 232 T CB 0.961 69.829 68.868 -0.001 0.000 0.933 232 T HN 0.444 nan 8.240 nan 0.000 0.447 233 L N 6.516 127.675 121.223 -0.107 0.000 2.301 233 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 233 L C -0.658 176.143 176.870 -0.115 0.000 1.022 233 L CA -0.486 54.257 54.840 -0.162 0.000 0.854 233 L CB 0.620 42.490 42.059 -0.315 0.000 1.226 233 L HN 0.363 nan 8.230 nan 0.000 0.429 234 V N 3.959 123.841 119.914 -0.054 0.000 2.439 234 V HA 0.435 4.555 4.120 -0.000 0.000 0.271 234 V C 0.536 176.632 176.094 0.005 0.000 1.040 234 V CA 0.033 62.330 62.300 -0.005 0.000 1.002 234 V CB 0.647 32.496 31.823 0.043 0.000 1.000 234 V HN 0.853 nan 8.190 nan 0.000 0.477 235 S N 3.926 119.644 115.700 0.029 0.000 2.521 235 S HA 0.778 5.248 4.470 -0.000 0.000 0.295 235 S C 0.196 174.838 174.600 0.070 0.000 1.098 235 S CA -0.045 58.211 58.200 0.092 0.000 0.999 235 S CB 1.640 64.971 63.200 0.219 0.000 1.034 235 S HN 0.980 nan 8.310 nan 0.000 0.483 236 G N 2.823 111.657 108.800 0.056 0.000 2.563 236 G HA2 0.522 4.482 3.960 -0.000 0.000 0.283 236 G HA3 0.522 4.482 3.960 -0.000 0.000 0.283 236 G C -2.772 172.127 174.900 -0.002 0.000 1.309 236 G CA -1.512 43.594 45.100 0.009 0.000 1.022 236 G HN 0.596 nan 8.290 nan 0.000 0.501 237 P HA 0.237 nan 4.420 nan 0.000 0.267 237 P C -0.221 177.041 177.300 -0.064 0.000 1.209 237 P CA 0.162 63.227 63.100 -0.059 0.000 0.763 237 P CB 0.965 32.602 31.700 -0.106 0.000 0.816 238 V N 0.031 119.906 119.914 -0.065 0.000 3.216 238 V HA 0.549 4.669 4.120 -0.000 0.000 0.302 238 V C -0.179 175.841 176.094 -0.123 0.000 1.286 238 V CA -0.808 61.419 62.300 -0.122 0.000 1.048 238 V CB 1.987 33.677 31.823 -0.222 0.000 1.081 238 V HN 0.248 nan 8.190 nan 0.000 0.442 239 S N 2.576 118.188 115.700 -0.148 0.000 2.835 239 S HA 0.667 5.137 4.470 -0.000 0.000 0.194 239 S C -0.405 174.102 174.600 -0.155 0.000 1.364 239 S CA -0.339 57.793 58.200 -0.114 0.000 1.167 239 S CB -0.897 62.256 63.200 -0.079 0.000 1.223 239 S HN 0.540 nan 8.310 nan 0.000 0.512 240 L N 2.257 123.350 121.223 -0.217 0.000 2.354 240 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 240 L C -2.237 174.617 176.870 -0.026 0.000 1.008 240 L CA -2.354 52.345 54.840 -0.234 0.000 0.819 240 L CB 1.822 43.496 42.059 -0.642 0.000 1.339 240 L HN 0.137 nan 8.230 nan 0.000 0.420 241 P HA 0.165 nan 4.420 nan 0.000 0.278 241 P C -0.777 176.665 177.300 0.236 0.000 1.238 241 P CA -0.349 62.812 63.100 0.102 0.000 0.794 241 P CB 0.811 32.540 31.700 0.049 0.000 0.955 242 T N 4.021 118.671 114.554 0.159 0.000 2.834 242 T HA 0.242 4.592 4.350 -0.000 0.000 0.298 242 T C -1.997 172.720 174.700 0.027 0.000 0.966 242 T CA -0.588 61.568 62.100 0.093 0.000 1.141 242 T CB -0.445 68.430 68.868 0.012 0.000 0.905 242 T HN 0.351 nan 8.240 nan 0.000 0.535 243 P HA 0.170 nan 4.420 nan 0.000 0.269 243 P C -2.330 174.933 177.300 -0.062 0.000 1.215 243 P CA -1.289 61.809 63.100 -0.003 0.000 0.780 243 P CB -0.368 31.334 31.700 0.005 0.000 0.898 244 P HA -0.077 nan 4.420 nan 0.000 0.265 244 P C -0.043 177.149 177.300 -0.181 0.000 1.187 244 P CA 0.458 63.361 63.100 -0.327 0.000 0.766 244 P CB -0.068 31.393 31.700 -0.398 0.000 0.820 245 F N -1.567 118.368 119.950 -0.025 0.000 2.825 245 F HA -0.225 4.302 4.527 0.000 0.000 0.358 245 F C 0.635 176.409 175.800 -0.043 0.000 0.639 245 F CA 0.389 58.371 58.000 -0.031 0.000 1.153 245 F CB -2.265 36.717 39.000 -0.030 0.000 1.610 245 F HN 0.045 nan 8.300 nan 0.000 0.305 246 V N 1.377 121.320 119.914 0.047 0.000 2.498 246 V HA 0.168 4.288 4.120 -0.000 0.000 0.279 246 V C 0.661 176.734 176.094 -0.035 0.000 1.048 246 V CA -0.930 61.362 62.300 -0.013 0.000 0.967 246 V CB 1.626 33.395 31.823 -0.089 0.000 0.988 246 V HN 0.170 nan 8.190 nan 0.000 0.473 247 K N 5.849 126.232 120.400 -0.029 0.000 2.312 247 K HA 0.378 4.697 4.320 -0.000 0.000 0.287 247 K C -0.046 176.518 176.600 -0.060 0.000 1.062 247 K CA -0.476 55.794 56.287 -0.029 0.000 0.934 247 K CB 0.545 33.038 32.500 -0.011 0.000 1.027 247 K HN 0.745 nan 8.250 nan 0.000 0.478 248 R N 3.298 123.762 120.500 -0.060 0.000 2.514 248 R HA 0.378 4.718 4.340 -0.000 0.000 0.301 248 R C -1.598 174.681 176.300 -0.035 0.000 0.962 248 R CA -0.692 55.362 56.100 -0.077 0.000 0.882 248 R CB 1.517 31.766 30.300 -0.085 0.000 1.143 248 R HN 0.364 nan 8.270 nan 0.000 0.452 249 V N 4.299 124.197 119.914 -0.028 0.000 2.376 249 V HA 0.238 4.358 4.120 -0.000 0.000 0.287 249 V C -0.645 175.451 176.094 0.005 0.000 1.015 249 V CA -0.933 61.363 62.300 -0.006 0.000 0.834 249 V CB 1.512 33.335 31.823 0.000 0.000 1.001 249 V HN 0.821 nan 8.190 nan 0.000 0.428 250 D N 3.722 124.129 120.400 0.011 0.000 2.304 250 D HA 0.500 5.139 4.640 -0.000 0.000 0.250 250 D C -0.036 176.269 176.300 0.009 0.000 1.107 250 D CA 0.230 54.241 54.000 0.018 0.000 0.885 250 D CB 2.492 43.304 40.800 0.019 0.000 1.192 250 D HN 0.513 nan 8.370 nan 0.000 0.436 251 V N -0.925 118.994 119.914 0.008 0.000 3.102 251 V HA 0.428 4.548 4.120 -0.000 0.000 0.312 251 V C 0.364 176.447 176.094 -0.017 0.000 1.135 251 V CA -0.866 61.433 62.300 -0.002 0.000 1.022 251 V CB 2.478 34.304 31.823 0.006 0.000 1.056 251 V HN 0.333 nan 8.190 nan 0.000 0.436 252 M N 1.406 120.989 119.600 -0.029 0.000 2.940 252 M HA 0.221 4.701 4.480 -0.000 0.000 0.248 252 M C 1.158 177.427 176.300 -0.051 0.000 1.379 252 M CA 1.534 56.801 55.300 -0.054 0.000 1.262 252 M CB -0.264 32.298 32.600 -0.063 0.000 1.201 252 M HN 1.039 nan 8.290 nan 0.000 0.553 253 T N -1.688 112.847 114.554 -0.031 0.000 2.897 253 T HA 0.659 5.009 4.350 -0.000 0.000 0.278 253 T C 1.182 175.875 174.700 -0.011 0.000 0.981 253 T CA -0.119 61.968 62.100 -0.022 0.000 0.973 253 T CB 1.834 70.694 68.868 -0.013 0.000 1.092 253 T HN 0.184 nan 8.240 nan 0.000 0.543 254 A N 0.433 123.249 122.820 -0.007 0.000 1.902 254 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 254 A C 2.377 179.960 177.584 -0.002 0.000 1.181 254 A CA 1.223 53.258 52.037 -0.004 0.000 0.623 254 A CB -1.183 17.810 19.000 -0.012 0.000 0.818 254 A HN 0.829 nan 8.150 nan 0.000 0.443 255 L N -0.746 120.474 121.223 -0.005 0.000 1.989 255 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 255 L C 2.690 179.559 176.870 -0.002 0.000 1.071 255 L CA 1.941 56.778 54.840 -0.005 0.000 0.749 255 L CB -0.759 41.297 42.059 -0.004 0.000 0.890 255 L HN 0.493 nan 8.230 nan 0.000 0.431 256 E N -0.256 119.943 120.200 -0.002 0.000 2.049 256 E HA -0.333 4.017 4.350 -0.000 0.000 0.198 256 E C 2.171 178.776 176.600 0.007 0.000 1.007 256 E CA 1.877 58.277 56.400 0.000 0.000 0.809 256 E CB -0.219 29.479 29.700 -0.004 0.000 0.749 256 E HN 0.422 nan 8.360 nan 0.000 0.450 257 M N 0.852 120.459 119.600 0.012 0.000 2.149 257 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 257 M C 2.253 178.574 176.300 0.035 0.000 1.064 257 M CA 1.590 56.907 55.300 0.028 0.000 1.102 257 M CB -0.004 32.617 32.600 0.035 0.000 1.369 257 M HN 0.048 nan 8.290 nan 0.000 0.408 258 E N 0.054 120.265 120.200 0.019 0.000 2.047 258 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 258 E C 1.847 178.447 176.600 -0.000 0.000 0.987 258 E CA 1.244 57.647 56.400 0.006 0.000 0.799 258 E CB -0.133 29.562 29.700 -0.009 0.000 0.752 258 E HN 0.616 nan 8.360 nan 0.000 0.449 259 A N 1.655 124.475 122.820 0.000 0.000 1.859 259 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 259 A C 2.490 180.077 177.584 0.005 0.000 1.198 259 A CA 2.539 54.575 52.037 -0.002 0.000 0.629 259 A CB -1.167 17.833 19.000 -0.001 0.000 0.830 259 A HN 0.453 nan 8.150 nan 0.000 0.446 260 A N -0.965 121.863 122.820 0.014 0.000 1.908 260 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 260 A C 2.274 179.879 177.584 0.035 0.000 1.181 260 A CA 1.919 53.969 52.037 0.022 0.000 0.627 260 A CB -1.050 17.965 19.000 0.026 0.000 0.818 260 A HN 0.457 nan 8.150 nan 0.000 0.445 261 V N 0.606 120.550 119.914 0.049 0.000 2.343 261 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 261 V C 2.162 178.262 176.094 0.010 0.000 1.051 261 V CA 2.433 64.775 62.300 0.070 0.000 1.036 261 V CB -1.070 30.807 31.823 0.089 0.000 0.654 261 V HN 0.680 nan 8.190 nan 0.000 0.451 262 N N 0.078 118.767 118.700 -0.018 0.000 2.309 262 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 262 N C 1.811 177.311 175.510 -0.017 0.000 1.018 262 N CA 0.992 54.021 53.050 -0.034 0.000 0.876 262 N CB -0.302 38.161 38.487 -0.040 0.000 0.972 262 N HN 0.477 nan 8.380 nan 0.000 0.434 263 A N 0.372 123.190 122.820 -0.004 0.000 2.076 263 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 263 A C 1.775 179.363 177.584 0.007 0.000 1.160 263 A CA 1.811 53.848 52.037 -0.000 0.000 0.653 263 A CB -0.183 18.820 19.000 0.005 0.000 0.801 263 A HN 0.387 nan 8.150 nan 0.000 0.455 264 S N -3.172 112.538 115.700 0.017 0.000 2.976 264 S HA 0.090 4.560 4.470 -0.000 0.000 0.252 264 S C 0.940 175.566 174.600 0.044 0.000 0.940 264 S CA 0.563 58.780 58.200 0.028 0.000 1.283 264 S CB -0.580 62.639 63.200 0.032 0.000 1.194 264 S HN 0.538 nan 8.310 nan 0.000 0.662 265 V N 2.343 122.278 119.914 0.034 0.000 2.469 265 V HA -0.131 3.989 4.120 -0.000 0.000 0.251 265 V C 2.041 178.167 176.094 0.054 0.000 1.064 265 V CA 2.308 64.635 62.300 0.045 0.000 1.066 265 V CB -0.611 31.175 31.823 -0.062 0.000 0.667 265 V HN 0.704 nan 8.190 nan 0.000 0.461 266 Q N -0.861 118.966 119.800 0.045 0.000 2.515 266 Q HA -0.104 4.236 4.340 -0.000 0.000 0.212 266 Q C 1.224 177.304 176.000 0.133 0.000 0.970 266 Q CA 0.629 56.486 55.803 0.090 0.000 0.941 266 Q CB 0.114 28.879 28.738 0.045 0.000 0.998 266 Q HN 0.641 nan 8.270 nan 0.000 0.518 267 Q N -0.470 119.387 119.800 0.095 0.000 2.157 267 Q HA 0.100 4.440 4.340 -0.000 0.000 0.229 267 Q C -0.797 175.249 176.000 0.077 0.000 0.827 267 Q CA 0.031 55.889 55.803 0.091 0.000 1.055 267 Q CB 0.939 29.716 28.738 0.066 0.000 1.157 267 Q HN 0.081 nan 8.270 nan 0.000 0.482 268 Q N -0.548 119.303 119.800 0.086 0.000 2.266 268 Q HA 0.340 4.680 4.340 -0.000 0.000 0.261 268 Q C 0.279 176.321 176.000 0.070 0.000 0.985 268 Q CA -0.298 55.551 55.803 0.076 0.000 0.873 268 Q CB 1.129 29.933 28.738 0.110 0.000 1.306 268 Q HN 0.140 nan 8.270 nan 0.000 0.447 269 N N 0.484 119.197 118.700 0.021 0.000 2.336 269 N HA 0.145 4.885 4.740 -0.000 0.000 0.177 269 N C 0.109 175.593 175.510 -0.044 0.000 1.018 269 N CA 0.766 53.806 53.050 -0.016 0.000 0.878 269 N CB 0.911 39.302 38.487 -0.160 0.000 0.997 269 N HN 0.459 nan 8.380 nan 0.000 0.433 270 I N -0.054 120.491 120.570 -0.042 0.000 2.686 270 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 270 I C -1.585 174.614 176.117 0.136 0.000 1.114 270 I CA -0.877 60.449 61.300 0.043 0.000 1.038 270 I CB 2.820 40.766 38.000 -0.091 0.000 1.238 270 I HN -0.199 nan 8.210 nan 0.000 0.420 271 F N 7.103 127.074 119.950 0.035 0.000 2.507 271 F HA 0.639 5.166 4.527 -0.000 0.000 0.328 271 F C -1.202 174.625 175.800 0.046 0.000 1.136 271 F CA -0.504 57.513 58.000 0.029 0.000 0.930 271 F CB 1.093 40.107 39.000 0.024 0.000 1.166 271 F HN 0.188 nan 8.300 nan 0.000 0.436 272 I N 6.140 126.323 120.570 -0.645 0.000 2.388 272 I HA 0.298 4.468 4.170 -0.000 0.000 0.281 272 I C 0.568 176.294 176.117 -0.652 0.000 1.046 272 I CA -0.720 60.343 61.300 -0.396 0.000 1.187 272 I CB 1.187 39.111 38.000 -0.127 0.000 1.351 272 I HN 0.851 nan 8.210 nan 0.000 0.472 273 G N 4.082 112.613 108.800 -0.448 0.000 2.396 273 G HA2 0.153 4.113 3.960 -0.000 0.000 0.292 273 G HA3 0.153 4.113 3.960 -0.000 0.000 0.292 273 G C 0.393 175.344 174.900 0.086 0.000 1.106 273 G CA -0.216 44.802 45.100 -0.136 0.000 1.055 273 G HN 0.804 nan 8.290 nan 0.000 0.424 274 C N 2.702 121.965 119.300 -0.062 0.000 3.403 274 C HA 0.620 5.080 4.460 -0.000 0.000 0.317 274 C C 1.808 176.718 174.990 -0.134 0.000 1.346 274 C CA 0.458 59.355 59.018 -0.201 0.000 1.743 274 C CB -1.029 26.485 27.740 -0.376 0.000 2.308 274 C HN 0.875 nan 8.230 nan 0.000 0.675 275 A N 1.151 123.948 122.820 -0.038 0.000 2.498 275 A HA 0.492 4.812 4.320 -0.000 0.000 0.239 275 A C 0.635 178.231 177.584 0.020 0.000 1.068 275 A CA 0.758 52.793 52.037 -0.003 0.000 0.766 275 A CB 0.105 19.121 19.000 0.027 0.000 1.003 275 A HN 1.006 nan 8.150 nan 0.000 0.497 276 A N 3.308 126.133 122.820 0.009 0.000 3.004 276 A HA 0.483 4.803 4.320 -0.000 0.000 0.286 276 A C 0.200 177.790 177.584 0.011 0.000 1.632 276 A CA -0.376 51.673 52.037 0.019 0.000 1.339 276 A CB -0.957 18.037 19.000 -0.011 0.000 1.136 276 A HN 0.872 nan 8.150 nan 0.000 0.577 277 V N 1.733 121.662 119.914 0.026 0.000 2.521 277 V HA 0.276 4.396 4.120 -0.000 0.000 0.286 277 V C 1.164 177.257 176.094 -0.002 0.000 1.034 277 V CA -0.047 62.261 62.300 0.013 0.000 1.045 277 V CB 0.388 32.224 31.823 0.022 0.000 0.974 277 V HN 0.848 nan 8.190 nan 0.000 0.480 278 A N 3.689 126.505 122.820 -0.008 0.000 2.515 278 A HA 0.091 4.411 4.320 -0.000 0.000 0.263 278 A C 1.160 178.714 177.584 -0.050 0.000 1.096 278 A CA -0.246 51.788 52.037 -0.005 0.000 0.769 278 A CB -0.220 18.789 19.000 0.015 0.000 1.040 278 A HN 0.912 nan 8.150 nan 0.000 0.505 279 D N 0.760 121.113 120.400 -0.078 0.000 2.263 279 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 279 D C -0.404 175.519 176.300 -0.628 0.000 0.971 279 D CA 1.816 55.632 54.000 -0.306 0.000 0.867 279 D CB 0.030 40.656 40.800 -0.289 0.000 0.929 279 D HN 0.680 nan 8.370 nan 0.000 0.492 280 Y N -0.862 119.443 120.300 0.009 0.000 2.553 280 Y HA 0.349 4.899 4.550 -0.000 0.000 0.347 280 Y C 0.378 176.284 175.900 0.010 0.000 1.019 280 Y CA -1.253 56.852 58.100 0.008 0.000 1.032 280 Y CB 1.656 40.120 38.460 0.006 0.000 1.284 280 Y HN -0.281 nan 8.280 nan 0.000 0.466 281 R N 0.934 121.538 120.500 0.174 0.000 2.888 281 R HA 0.968 5.308 4.340 -0.000 0.000 0.266 281 R C -1.110 175.248 176.300 0.097 0.000 1.020 281 R CA -1.261 54.901 56.100 0.104 0.000 0.963 281 R CB 1.497 31.833 30.300 0.059 0.000 1.197 281 R HN 0.691 nan 8.270 nan 0.000 0.481 282 A N 0.769 123.629 122.820 0.066 0.000 2.498 282 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 282 A C 1.213 178.823 177.584 0.043 0.000 1.068 282 A CA 0.197 52.263 52.037 0.048 0.000 0.766 282 A CB 0.282 19.304 19.000 0.037 0.000 1.003 282 A HN 0.973 nan 8.150 nan 0.000 0.497 283 A N 2.079 124.920 122.820 0.036 0.000 1.898 283 A HA 0.216 4.536 4.320 -0.000 0.000 0.216 283 A C 1.122 178.720 177.584 0.023 0.000 1.181 283 A CA 1.958 54.013 52.037 0.030 0.000 0.620 283 A CB -0.228 18.785 19.000 0.022 0.000 0.819 283 A HN 0.809 nan 8.150 nan 0.000 0.442 284 T N -0.582 113.984 114.554 0.019 0.000 2.991 284 T HA 0.467 4.817 4.350 -0.000 0.000 0.303 284 T C -1.082 173.628 174.700 0.016 0.000 1.015 284 T CA -0.415 61.694 62.100 0.016 0.000 1.007 284 T CB 1.809 70.684 68.868 0.011 0.000 1.034 284 T HN -0.043 nan 8.240 nan 0.000 0.446 285 V N 3.339 123.263 119.914 0.017 0.000 2.368 285 V HA 0.573 4.693 4.120 -0.000 0.000 0.266 285 V C 0.919 177.022 176.094 0.015 0.000 1.045 285 V CA -0.792 61.520 62.300 0.019 0.000 0.899 285 V CB 0.660 32.496 31.823 0.021 0.000 1.006 285 V HN 1.126 nan 8.190 nan 0.000 0.470 286 A N 8.742 131.570 122.820 0.014 0.000 2.555 286 A HA 0.299 4.619 4.320 -0.000 0.000 0.233 286 A C -0.680 176.911 177.584 0.011 0.000 1.060 286 A CA -0.395 51.648 52.037 0.011 0.000 0.759 286 A CB -0.042 18.963 19.000 0.009 0.000 0.995 286 A HN 0.724 nan 8.150 nan 0.000 0.506 287 P HA 0.078 nan 4.420 nan 0.000 0.234 287 P C 0.033 177.338 177.300 0.009 0.000 1.175 287 P CA 0.850 63.955 63.100 0.009 0.000 0.801 287 P CB 0.420 32.124 31.700 0.007 0.000 0.891 288 E N -0.567 119.638 120.200 0.008 0.000 2.416 288 E HA 0.284 4.634 4.350 -0.000 0.000 0.273 288 E C -0.640 175.964 176.600 0.008 0.000 0.935 288 E CA -1.175 55.230 56.400 0.008 0.000 0.784 288 E CB 1.677 31.381 29.700 0.006 0.000 1.301 288 E HN -0.205 nan 8.360 nan 0.000 0.454 289 K N 2.227 122.632 120.400 0.008 0.000 2.404 289 K HA -0.074 4.246 4.320 -0.000 0.000 0.271 289 K C -0.114 176.489 176.600 0.004 0.000 1.130 289 K CA 0.185 56.476 56.287 0.007 0.000 1.181 289 K CB -0.060 32.443 32.500 0.005 0.000 0.840 289 K HN 0.487 nan 8.250 nan 0.000 0.483 290 I N 6.556 127.128 120.570 0.003 0.000 2.992 290 I HA -0.146 4.024 4.170 -0.000 0.000 0.309 290 I C 0.916 177.031 176.117 -0.002 0.000 1.170 290 I CA 0.585 61.885 61.300 0.000 0.000 1.862 290 I CB -0.456 37.544 38.000 -0.001 0.000 1.579 290 I HN 0.542 nan 8.210 nan 0.000 0.885 291 K N 4.369 124.768 120.400 -0.002 0.000 2.370 291 K HA -0.072 4.248 4.320 -0.000 0.000 0.263 291 K C 0.461 177.058 176.600 -0.005 0.000 0.983 291 K CA 0.249 56.534 56.287 -0.003 0.000 0.873 291 K CB 0.416 32.915 32.500 -0.002 0.000 0.979 291 K HN 0.280 nan 8.250 nan 0.000 0.529 300 L N 1.788 123.003 121.223 -0.013 0.000 3.189 300 L HA 0.601 4.941 4.340 -0.000 0.000 0.244 300 L C -1.814 175.046 176.870 -0.017 0.000 0.980 300 L CA 0.229 55.060 54.840 -0.014 0.000 1.035 300 L CB 1.977 44.028 42.059 -0.014 0.000 1.625 300 L HN 0.661 nan 8.230 nan 0.000 0.447 301 T N 2.765 117.310 114.554 -0.017 0.000 2.812 301 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 301 T C -0.283 174.405 174.700 -0.020 0.000 0.990 301 T CA -0.412 61.676 62.100 -0.021 0.000 0.960 301 T CB 1.388 70.243 68.868 -0.021 0.000 0.948 301 T HN 0.521 nan 8.240 nan 0.000 0.438 302 I N 2.559 123.113 120.570 -0.026 0.000 2.336 302 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 302 I C 0.425 176.525 176.117 -0.029 0.000 0.991 302 I CA -0.855 60.431 61.300 -0.022 0.000 1.227 302 I CB 1.519 39.506 38.000 -0.022 0.000 1.366 302 I HN 0.422 nan 8.210 nan 0.000 0.466 303 K N 6.975 127.364 120.400 -0.018 0.000 2.205 303 K HA 0.569 4.889 4.320 -0.000 0.000 0.279 303 K C -0.703 175.892 176.600 -0.009 0.000 1.027 303 K CA -0.483 55.793 56.287 -0.018 0.000 0.932 303 K CB 1.018 33.514 32.500 -0.007 0.000 1.032 303 K HN 0.431 nan 8.250 nan 0.000 0.466 304 M N 2.283 121.872 119.600 -0.018 0.000 2.644 304 M HA 0.380 4.860 4.480 -0.000 0.000 0.304 304 M C -0.565 175.784 176.300 0.082 0.000 1.215 304 M CA -1.181 54.133 55.300 0.024 0.000 0.871 304 M CB 1.612 34.188 32.600 -0.040 0.000 1.740 304 M HN 0.382 nan 8.290 nan 0.000 0.464 305 V N -0.495 119.520 119.914 0.167 0.000 2.709 305 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 305 V C -0.441 175.808 176.094 0.258 0.000 1.062 305 V CA -1.058 61.350 62.300 0.180 0.000 0.901 305 V CB 1.882 33.759 31.823 0.090 0.000 1.003 305 V HN 0.901 nan 8.190 nan 0.000 0.425 306 K N 3.618 124.147 120.400 0.216 0.000 2.436 306 K HA 0.202 4.521 4.320 -0.000 0.000 0.275 306 K C 0.210 176.741 176.600 -0.115 0.000 0.999 306 K CA 0.465 56.693 56.287 -0.098 0.000 0.980 306 K CB 0.210 32.639 32.500 -0.118 0.000 0.919 306 K HN 0.949 nan 8.250 nan 0.000 0.484 307 N N 3.325 121.900 118.700 -0.208 0.000 2.508 307 N HA 0.286 5.026 4.740 -0.000 0.000 0.285 307 N C -2.467 172.979 175.510 -0.107 0.000 1.144 307 N CA -1.680 51.301 53.050 -0.113 0.000 0.978 307 N CB 0.834 39.261 38.487 -0.101 0.000 1.180 307 N HN 0.498 nan 8.380 nan 0.000 0.484 308 P HA -0.016 nan 4.420 nan 0.000 0.271 308 P C -1.159 176.110 177.300 -0.052 0.000 1.216 308 P CA 0.017 63.085 63.100 -0.054 0.000 0.776 308 P CB 0.690 32.367 31.700 -0.038 0.000 0.881 309 D N 3.073 123.444 120.400 -0.049 0.000 2.402 309 D HA 0.082 4.722 4.640 -0.000 0.000 0.235 309 D C 1.380 177.667 176.300 -0.022 0.000 1.226 309 D CA -0.230 53.750 54.000 -0.033 0.000 0.918 309 D CB 0.012 40.793 40.800 -0.032 0.000 1.043 309 D HN 0.216 nan 8.370 nan 0.000 0.506 310 I N 3.078 123.646 120.570 -0.004 0.000 2.127 310 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 310 I C 2.422 178.511 176.117 -0.048 0.000 1.075 310 I CA 0.674 61.965 61.300 -0.014 0.000 1.334 310 I CB -0.130 37.900 38.000 0.050 0.000 1.040 310 I HN 0.296 nan 8.210 nan 0.000 0.405 311 V N 0.728 120.676 119.914 0.056 0.000 2.626 311 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 311 V C 2.496 178.586 176.094 -0.006 0.000 1.067 311 V CA 1.980 64.336 62.300 0.093 0.000 1.081 311 V CB -0.236 31.738 31.823 0.251 0.000 0.686 311 V HN 0.449 nan 8.190 nan 0.000 0.468 312 A N -0.138 122.676 122.820 -0.009 0.000 1.874 312 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 312 A C 2.370 179.922 177.584 -0.054 0.000 1.189 312 A CA 1.460 53.483 52.037 -0.023 0.000 0.615 312 A CB -1.309 17.681 19.000 -0.015 0.000 0.830 312 A HN 0.594 nan 8.150 nan 0.000 0.443 313 G N -0.545 108.213 108.800 -0.070 0.000 2.450 313 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 313 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 313 G C 1.456 176.282 174.900 -0.123 0.000 1.130 313 G CA 1.300 46.350 45.100 -0.083 0.000 0.760 313 G HN 0.306 nan 8.290 nan 0.000 0.557 314 V N 1.102 120.896 119.914 -0.201 0.000 2.379 314 V HA -0.008 4.112 4.120 -0.000 0.000 0.245 314 V C 3.212 179.214 176.094 -0.153 0.000 1.044 314 V CA 1.818 63.953 62.300 -0.275 0.000 1.036 314 V CB -0.463 30.982 31.823 -0.630 0.000 0.664 314 V HN 0.445 nan 8.190 nan 0.000 0.453 315 A N -0.251 122.506 122.820 -0.105 0.000 2.119 315 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 315 A C 2.259 179.823 177.584 -0.034 0.000 1.153 315 A CA 1.462 53.469 52.037 -0.050 0.000 0.692 315 A CB -0.437 18.546 19.000 -0.028 0.000 0.799 315 A HN 0.536 nan 8.150 nan 0.000 0.458 316 A N -0.828 121.966 122.820 -0.043 0.000 2.119 316 A HA 0.300 4.620 4.320 -0.000 0.000 0.216 316 A C 0.773 178.343 177.584 -0.023 0.000 1.152 316 A CA 0.033 52.053 52.037 -0.029 0.000 0.708 316 A CB -0.401 18.579 19.000 -0.032 0.000 0.805 316 A HN 0.354 nan 8.150 nan 0.000 0.460 317 L N 0.552 121.756 121.223 -0.030 0.000 2.640 317 L HA -0.037 4.303 4.340 -0.000 0.000 0.280 317 L C 1.221 178.097 176.870 0.010 0.000 1.229 317 L CA 0.981 55.813 54.840 -0.014 0.000 0.919 317 L CB 0.140 42.191 42.059 -0.013 0.000 1.168 317 L HN 0.288 nan 8.230 nan 0.000 0.496 318 K N 1.120 121.530 120.400 0.016 0.000 2.308 318 K HA 0.090 4.410 4.320 -0.000 0.000 0.197 318 K C -0.148 176.486 176.600 0.056 0.000 1.049 318 K CA 0.303 56.607 56.287 0.027 0.000 0.991 318 K CB 0.366 32.876 32.500 0.017 0.000 0.836 318 K HN 0.491 nan 8.250 nan 0.000 0.500 319 D N -0.082 120.362 120.400 0.072 0.000 2.481 319 D HA 0.161 4.801 4.640 -0.000 0.000 0.246 319 D C -1.093 175.369 176.300 0.270 0.000 1.109 319 D CA -0.393 53.702 54.000 0.158 0.000 0.845 319 D CB 0.510 41.348 40.800 0.063 0.000 1.160 319 D HN 0.132 nan 8.370 nan 0.000 0.534 320 H N 0.237 119.316 119.070 0.015 0.000 2.931 320 H HA -0.186 4.370 4.556 -0.000 0.000 0.290 320 H C 0.097 175.440 175.328 0.026 0.000 1.264 320 H CA 0.633 56.696 56.048 0.024 0.000 1.140 320 H CB -1.512 28.260 29.762 0.017 0.000 1.343 320 H HN 0.369 nan 8.280 nan 0.000 0.403 321 R N 2.245 122.810 120.500 0.108 0.000 2.351 321 R HA 0.199 4.539 4.340 -0.000 0.000 0.318 321 R C -1.999 174.356 176.300 0.092 0.000 1.055 321 R CA -1.146 54.996 56.100 0.070 0.000 0.968 321 R CB 0.631 30.959 30.300 0.047 0.000 0.974 321 R HN 0.159 nan 8.270 nan 0.000 0.439 322 P HA -0.054 nan 4.420 nan 0.000 0.286 322 P C -1.142 176.285 177.300 0.211 0.000 1.293 322 P CA -0.377 62.821 63.100 0.164 0.000 0.770 322 P CB 0.328 32.125 31.700 0.162 0.000 1.206 323 Y N 0.434 120.828 120.300 0.157 0.000 2.537 323 Y HA 0.231 4.781 4.550 -0.000 0.000 0.339 323 Y C -0.458 175.530 175.900 0.147 0.000 1.066 323 Y CA -0.026 58.178 58.100 0.174 0.000 1.357 323 Y CB -0.108 38.520 38.460 0.280 0.000 1.175 323 Y HN -0.047 nan 8.280 nan 0.000 0.525 324 V N 7.646 127.381 119.914 -0.298 0.000 2.439 324 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 324 V C -0.447 175.518 176.094 -0.215 0.000 1.039 324 V CA -0.842 61.389 62.300 -0.115 0.000 0.913 324 V CB 1.220 33.040 31.823 -0.004 0.000 0.983 324 V HN 0.565 nan 8.190 nan 0.000 0.460 325 V N 3.748 123.651 119.914 -0.018 0.000 2.555 325 V HA 0.891 5.011 4.120 -0.000 0.000 0.302 325 V C 0.578 176.711 176.094 0.064 0.000 1.038 325 V CA -0.140 62.142 62.300 -0.030 0.000 0.887 325 V CB 1.693 33.514 31.823 -0.003 0.000 0.991 325 V HN 0.992 nan 8.190 nan 0.000 0.434 326 G N 2.019 110.834 108.800 0.025 0.000 2.788 326 G HA2 0.801 4.761 3.960 -0.000 0.000 0.293 326 G HA3 0.801 4.761 3.960 -0.000 0.000 0.293 326 G C -1.851 173.063 174.900 0.023 0.000 1.305 326 G CA -0.527 44.645 45.100 0.120 0.000 1.005 326 G HN 0.354 nan 8.290 nan 0.000 0.496 327 F N -0.400 119.600 119.950 0.083 0.000 2.563 327 F HA 0.692 5.219 4.527 0.000 0.000 0.316 327 F C 0.332 176.197 175.800 0.108 0.000 1.076 327 F CA -0.643 57.414 58.000 0.094 0.000 0.921 327 F CB 2.821 41.871 39.000 0.084 0.000 1.209 327 F HN 0.614 nan 8.300 nan 0.000 0.462 328 A N 2.046 125.022 122.820 0.260 0.000 2.332 328 A HA 0.785 5.105 4.320 -0.000 0.000 0.300 328 A C -1.070 176.656 177.584 0.236 0.000 1.153 328 A CA -0.586 51.582 52.037 0.219 0.000 0.764 328 A CB 0.611 19.717 19.000 0.176 0.000 1.174 328 A HN 0.885 nan 8.150 nan 0.000 0.467 329 A N 3.367 126.325 122.820 0.230 0.000 2.582 329 A HA 0.633 4.953 4.320 -0.000 0.000 0.336 329 A C -0.322 177.381 177.584 0.197 0.000 1.445 329 A CA -0.375 51.793 52.037 0.218 0.000 0.997 329 A CB 0.040 19.197 19.000 0.261 0.000 1.148 329 A HN 0.647 nan 8.150 nan 0.000 0.514 330 E N 1.234 121.537 120.200 0.172 0.000 2.183 330 E HA 0.298 4.648 4.350 -0.000 0.000 0.271 330 E C 0.990 177.656 176.600 0.111 0.000 0.919 330 E CA -0.144 56.361 56.400 0.174 0.000 0.781 330 E CB 1.577 31.390 29.700 0.188 0.000 1.140 330 E HN 0.625 nan 8.360 nan 0.000 0.402 331 T N -0.467 114.157 114.554 0.116 0.000 2.985 331 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 331 T C 0.549 175.267 174.700 0.030 0.000 1.076 331 T CA 0.673 62.815 62.100 0.071 0.000 1.135 331 T CB -0.210 68.713 68.868 0.092 0.000 0.890 331 T HN 0.553 nan 8.240 nan 0.000 0.480 332 N N -0.620 118.084 118.700 0.006 0.000 2.823 332 N HA 0.213 4.953 4.740 -0.000 0.000 0.251 332 N C -0.732 174.646 175.510 -0.219 0.000 1.392 332 N CA -0.762 52.247 53.050 -0.068 0.000 0.864 332 N CB 0.183 38.640 38.487 -0.050 0.000 1.481 332 N HN 0.083 nan 8.380 nan 0.000 0.508 333 N N -0.691 117.871 118.700 -0.229 0.000 2.714 333 N HA -0.226 4.514 4.740 -0.000 0.000 0.252 333 N C 0.002 175.290 175.510 -0.370 0.000 1.014 333 N CA 0.436 53.273 53.050 -0.355 0.000 0.735 333 N CB -0.351 37.760 38.487 -0.627 0.000 0.924 333 N HN 0.414 nan 8.380 nan 0.000 0.540 334 V N 0.130 119.958 119.914 -0.143 0.000 2.220 334 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 334 V C 2.304 178.406 176.094 0.013 0.000 1.049 334 V CA 2.493 64.781 62.300 -0.020 0.000 1.003 334 V CB -0.592 31.271 31.823 0.067 0.000 0.634 334 V HN 0.574 nan 8.190 nan 0.000 0.444 335 E N 0.149 120.372 120.200 0.038 0.000 2.065 335 E HA -0.355 3.995 4.350 -0.000 0.000 0.201 335 E C 2.135 178.573 176.600 -0.270 0.000 1.016 335 E CA 2.103 58.472 56.400 -0.052 0.000 0.818 335 E CB -0.170 29.548 29.700 0.030 0.000 0.749 335 E HN 0.606 nan 8.360 nan 0.000 0.453 336 E N 0.330 120.423 120.200 -0.177 0.000 2.007 336 E HA -0.233 4.117 4.350 -0.000 0.000 0.203 336 E C 1.944 178.541 176.600 -0.005 0.000 1.020 336 E CA 2.151 58.469 56.400 -0.137 0.000 0.845 336 E CB -0.912 28.716 29.700 -0.120 0.000 0.779 336 E HN 0.563 nan 8.360 nan 0.000 0.466 337 Y N -0.255 119.996 120.300 -0.081 0.000 2.283 337 Y HA -0.311 4.239 4.550 -0.000 0.000 0.285 337 Y C 2.250 178.112 175.900 -0.064 0.000 1.176 337 Y CA 0.104 58.174 58.100 -0.051 0.000 1.229 337 Y CB -0.261 38.196 38.460 -0.004 0.000 0.975 337 Y HN 0.207 nan 8.280 nan 0.000 0.537 338 A N 0.983 123.839 122.820 0.060 0.000 1.841 338 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 338 A C 2.168 179.682 177.584 -0.118 0.000 1.195 338 A CA 1.418 53.460 52.037 0.008 0.000 0.611 338 A CB -0.601 18.442 19.000 0.072 0.000 0.835 338 A HN 0.373 nan 8.150 nan 0.000 0.443 339 R N -0.281 119.995 120.500 -0.374 0.000 2.117 339 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 339 R C 2.326 178.539 176.300 -0.144 0.000 1.143 339 R CA 1.728 57.615 56.100 -0.355 0.000 0.968 339 R CB -0.482 29.532 30.300 -0.475 0.000 0.863 339 R HN 0.687 nan 8.270 nan 0.000 0.444 340 Q N 0.565 120.313 119.800 -0.087 0.000 2.123 340 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 340 Q C 1.941 177.924 176.000 -0.028 0.000 0.966 340 Q CA 1.105 56.883 55.803 -0.042 0.000 0.845 340 Q CB 0.069 28.798 28.738 -0.015 0.000 0.907 340 Q HN 0.338 nan 8.270 nan 0.000 0.439 341 K N 0.438 120.830 120.400 -0.013 0.000 2.103 341 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 341 K C 2.114 178.721 176.600 0.011 0.000 1.052 341 K CA 0.554 56.842 56.287 0.002 0.000 0.945 341 K CB -0.053 32.464 32.500 0.028 0.000 0.722 341 K HN 0.054 nan 8.250 nan 0.000 0.443 342 R N 1.147 121.657 120.500 0.016 0.000 2.094 342 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 342 R C 2.200 178.510 176.300 0.016 0.000 1.137 342 R CA 1.596 57.714 56.100 0.030 0.000 0.943 342 R CB -0.260 30.071 30.300 0.052 0.000 0.850 342 R HN 0.148 nan 8.270 nan 0.000 0.433 343 I N -0.073 120.498 120.570 0.001 0.000 2.202 343 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 343 I C 2.508 178.622 176.117 -0.004 0.000 1.091 343 I CA 1.265 62.564 61.300 -0.001 0.000 1.368 343 I CB -0.254 37.739 38.000 -0.012 0.000 1.058 343 I HN 0.172 nan 8.210 nan 0.000 0.410 344 R N 1.092 121.586 120.500 -0.010 0.000 2.083 344 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 344 R C 2.159 178.454 176.300 -0.007 0.000 1.137 344 R CA 1.377 57.469 56.100 -0.012 0.000 0.951 344 R CB -0.252 30.036 30.300 -0.020 0.000 0.851 344 R HN 0.332 nan 8.270 nan 0.000 0.434 345 K N -0.183 120.216 120.400 -0.002 0.000 2.365 345 K HA -0.000 4.320 4.320 -0.000 0.000 0.197 345 K C 0.224 176.824 176.600 0.000 0.000 1.042 345 K CA 0.393 56.681 56.287 0.001 0.000 0.987 345 K CB -0.041 32.467 32.500 0.013 0.000 0.779 345 K HN 0.293 nan 8.250 nan 0.000 0.484 346 N N 0.859 119.561 118.700 0.003 0.000 2.816 346 N HA -0.143 4.597 4.740 -0.000 0.000 0.247 346 N C -0.771 174.737 175.510 -0.002 0.000 1.100 346 N CA -0.335 52.716 53.050 0.003 0.000 0.687 346 N CB -1.100 37.387 38.487 -0.000 0.000 1.003 346 N HN 0.056 nan 8.380 nan 0.000 0.554 347 L N -0.285 120.939 121.223 0.001 0.000 2.479 347 L HA 0.246 4.586 4.340 -0.000 0.000 0.248 347 L C 1.404 178.248 176.870 -0.043 0.000 1.205 347 L CA -0.513 54.314 54.840 -0.022 0.000 0.817 347 L CB 0.252 42.311 42.059 0.000 0.000 1.162 347 L HN 0.122 nan 8.230 nan 0.000 0.486 348 D N -0.313 119.997 120.400 -0.151 0.000 2.379 348 D HA 0.199 4.839 4.640 -0.000 0.000 0.218 348 D C -0.170 176.105 176.300 -0.041 0.000 1.006 348 D CA 0.724 54.623 54.000 -0.168 0.000 0.893 348 D CB 1.109 41.543 40.800 -0.609 0.000 1.019 348 D HN 0.121 nan 8.370 nan 0.000 0.503 349 L N 0.261 121.432 121.223 -0.088 0.000 2.465 349 L HA 0.560 4.900 4.340 -0.000 0.000 0.257 349 L C -2.012 174.871 176.870 0.022 0.000 0.988 349 L CA -0.770 54.106 54.840 0.059 0.000 0.827 349 L CB 3.010 45.094 42.059 0.042 0.000 1.397 349 L HN -0.192 nan 8.230 nan 0.000 0.410 350 I N 2.432 123.046 120.570 0.074 0.000 2.656 350 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 350 I C -1.462 174.624 176.117 -0.053 0.000 1.144 350 I CA -0.291 61.009 61.300 0.000 0.000 1.038 350 I CB 1.737 39.791 38.000 0.089 0.000 1.244 350 I HN 0.781 nan 8.210 nan 0.000 0.420 351 C N 6.525 125.650 119.300 -0.292 0.000 2.301 351 C HA 0.882 5.342 4.460 -0.000 0.000 0.323 351 C C 0.397 175.310 174.990 -0.129 0.000 1.265 351 C CA -0.691 58.124 59.018 -0.339 0.000 1.503 351 C CB 0.014 27.247 27.740 -0.846 0.000 2.195 351 C HN 0.751 nan 8.230 nan 0.000 0.477 352 A N 4.241 127.093 122.820 0.053 0.000 2.330 352 A HA 0.866 5.186 4.320 -0.000 0.000 0.327 352 A C -0.346 177.339 177.584 0.167 0.000 1.155 352 A CA -0.567 51.567 52.037 0.161 0.000 0.803 352 A CB 0.636 19.780 19.000 0.240 0.000 1.208 352 A HN 1.008 nan 8.150 nan 0.000 0.477 353 N N 1.012 119.819 118.700 0.178 0.000 2.357 353 N HA 0.375 5.115 4.740 -0.000 0.000 0.284 353 N C -1.897 173.670 175.510 0.094 0.000 1.236 353 N CA -0.834 52.298 53.050 0.138 0.000 0.774 353 N CB 2.020 40.599 38.487 0.155 0.000 1.534 353 N HN 0.407 nan 8.380 nan 0.000 0.478 354 D N 1.579 122.007 120.400 0.046 0.000 2.380 354 D HA 0.122 4.762 4.640 -0.000 0.000 0.230 354 D C 0.690 176.949 176.300 -0.068 0.000 1.154 354 D CA -0.378 53.628 54.000 0.009 0.000 0.859 354 D CB 1.544 42.347 40.800 0.006 0.000 1.045 354 D HN 0.483 nan 8.370 nan 0.000 0.495 355 V N 1.815 121.670 119.914 -0.098 0.000 3.249 355 V HA 0.083 4.203 4.120 -0.000 0.000 0.338 355 V C 1.516 177.466 176.094 -0.241 0.000 1.363 355 V CA 0.363 62.478 62.300 -0.309 0.000 1.205 355 V CB -0.345 31.223 31.823 -0.426 0.000 1.164 355 V HN 0.423 nan 8.190 nan 0.000 0.458 356 S N -0.296 115.341 115.700 -0.106 0.000 2.489 356 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 356 S C 0.757 175.320 174.600 -0.062 0.000 0.995 356 S CA 0.108 58.279 58.200 -0.049 0.000 0.934 356 S CB -0.302 62.890 63.200 -0.013 0.000 0.771 356 S HN 0.785 nan 8.310 nan 0.000 0.522 357 Q N 0.716 120.456 119.800 -0.100 0.000 2.399 357 Q HA 0.411 4.751 4.340 -0.000 0.000 0.276 357 Q C -2.180 173.752 176.000 -0.113 0.000 1.098 357 Q CA -2.435 53.320 55.803 -0.079 0.000 0.827 357 Q CB 1.815 30.520 28.738 -0.055 0.000 1.386 357 Q HN 0.048 nan 8.270 nan 0.000 0.443 358 P HA -0.131 nan 4.420 nan 0.000 0.229 358 P C 0.994 178.261 177.300 -0.056 0.000 1.160 358 P CA 1.106 64.168 63.100 -0.063 0.000 0.777 358 P CB 0.253 31.935 31.700 -0.031 0.000 0.814 359 T N -2.655 111.868 114.554 -0.051 0.000 2.770 359 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 359 T C 1.144 175.817 174.700 -0.045 0.000 1.039 359 T CA 0.726 62.803 62.100 -0.038 0.000 1.142 359 T CB -0.528 68.322 68.868 -0.030 0.000 0.868 359 T HN 0.272 nan 8.240 nan 0.000 0.435 360 Q N 0.046 119.805 119.800 -0.068 0.000 2.418 360 Q HA 0.639 4.979 4.340 -0.000 0.000 0.276 360 Q C 0.493 176.409 176.000 -0.141 0.000 1.081 360 Q CA -0.900 54.861 55.803 -0.071 0.000 0.864 360 Q CB 1.920 30.628 28.738 -0.049 0.000 1.384 360 Q HN 0.482 nan 8.270 nan 0.000 0.467 361 G N 0.423 109.149 108.800 -0.125 0.000 2.594 361 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 361 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 361 G C -0.841 173.985 174.900 -0.123 0.000 1.163 361 G CA -0.312 44.651 45.100 -0.227 0.000 1.074 361 G HN 0.726 nan 8.290 nan 0.000 0.589 362 F N 0.182 120.140 119.950 0.015 0.000 2.408 362 F HA 0.751 5.278 4.527 0.000 0.000 0.325 362 F C 1.345 177.136 175.800 -0.015 0.000 1.082 362 F CA -0.191 57.811 58.000 0.004 0.000 1.032 362 F CB 0.998 40.014 39.000 0.028 0.000 1.259 362 F HN 0.612 nan 8.300 nan 0.000 0.503 363 N N -1.294 117.592 118.700 0.309 0.000 2.927 363 N HA -0.239 4.501 4.740 -0.000 0.000 0.215 363 N C 0.207 175.768 175.510 0.085 0.000 0.868 363 N CA 1.494 54.641 53.050 0.162 0.000 1.075 363 N CB -1.313 37.284 38.487 0.184 0.000 0.989 363 N HN 0.834 nan 8.380 nan 0.000 0.609 364 S N -0.073 115.672 115.700 0.075 0.000 2.694 364 S HA 0.440 4.910 4.470 -0.000 0.000 0.278 364 S C 0.498 175.110 174.600 0.020 0.000 1.152 364 S CA -0.510 57.708 58.200 0.029 0.000 1.010 364 S CB 1.588 64.791 63.200 0.006 0.000 1.104 364 S HN 0.055 nan 8.310 nan 0.000 0.547 365 D N 0.266 120.671 120.400 0.009 0.000 2.369 365 D HA 0.245 4.885 4.640 -0.000 0.000 0.211 365 D C -0.429 175.877 176.300 0.010 0.000 1.077 365 D CA 0.108 54.113 54.000 0.008 0.000 0.842 365 D CB 0.067 40.870 40.800 0.004 0.000 0.947 365 D HN 0.374 nan 8.370 nan 0.000 0.509 366 N N 1.075 119.779 118.700 0.007 0.000 2.381 366 N HA 0.395 5.135 4.740 -0.000 0.000 0.294 366 N C -0.975 174.540 175.510 0.008 0.000 1.216 366 N CA -0.447 52.607 53.050 0.007 0.000 0.803 366 N CB 2.188 40.674 38.487 -0.001 0.000 1.372 366 N HN -0.121 nan 8.380 nan 0.000 0.500 367 N N -0.694 118.016 118.700 0.016 0.000 2.827 367 N HA 0.435 5.175 4.740 -0.000 0.000 0.248 367 N C -2.025 173.507 175.510 0.038 0.000 1.074 367 N CA -0.388 52.678 53.050 0.026 0.000 1.042 367 N CB 1.549 40.065 38.487 0.048 0.000 1.684 367 N HN 0.631 nan 8.380 nan 0.000 0.542 368 A N 2.558 125.399 122.820 0.036 0.000 2.325 368 A HA 0.887 5.207 4.320 -0.000 0.000 0.333 368 A C -1.026 176.596 177.584 0.064 0.000 1.155 368 A CA -0.375 51.684 52.037 0.036 0.000 0.814 368 A CB 0.625 19.635 19.000 0.017 0.000 1.206 368 A HN 0.562 nan 8.150 nan 0.000 0.482 369 L N 0.974 122.232 121.223 0.059 0.000 2.371 369 L HA 0.501 4.841 4.340 -0.000 0.000 0.262 369 L C -0.569 176.340 176.870 0.065 0.000 1.006 369 L CA -0.512 54.376 54.840 0.079 0.000 0.818 369 L CB 2.559 44.671 42.059 0.088 0.000 1.354 369 L HN 0.947 nan 8.230 nan 0.000 0.415 370 H N 2.776 121.795 119.070 -0.087 0.000 3.078 370 H HA 0.490 5.046 4.556 -0.000 0.000 0.319 370 H C -1.336 173.737 175.328 -0.425 0.000 0.995 370 H CA -0.762 55.138 56.048 -0.246 0.000 1.417 370 H CB 1.113 30.743 29.762 -0.220 0.000 1.598 370 H HN 0.380 nan 8.280 nan 0.000 0.515 371 L N 5.278 126.420 121.223 -0.135 0.000 2.375 371 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 371 L C -0.833 175.800 176.870 -0.396 0.000 1.107 371 L CA -0.364 54.392 54.840 -0.141 0.000 0.806 371 L CB 0.838 42.978 42.059 0.134 0.000 1.146 371 L HN 0.524 nan 8.230 nan 0.000 0.447 372 F N 0.476 120.536 119.950 0.184 0.000 2.569 372 F HA 0.505 5.032 4.527 -0.000 0.000 0.312 372 F C -0.125 175.846 175.800 0.285 0.000 1.109 372 F CA -0.532 57.508 58.000 0.067 0.000 0.919 372 F CB 1.702 40.645 39.000 -0.095 0.000 1.211 372 F HN 0.613 nan 8.300 nan 0.000 0.446 373 W N 1.266 122.675 121.300 0.180 0.000 3.488 373 W HA 0.569 5.229 4.660 -0.000 0.000 0.397 373 W C 0.437 177.016 176.519 0.099 0.000 1.072 373 W CA -0.502 56.913 57.345 0.116 0.000 1.145 373 W CB -0.029 29.499 29.460 0.113 0.000 1.518 373 W HN 0.381 nan 8.180 nan 0.000 0.620 374 Q N 0.651 120.716 119.800 0.442 0.000 1.948 374 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 374 Q C 0.925 176.953 176.000 0.046 0.000 0.992 374 Q CA 2.624 58.563 55.803 0.226 0.000 0.849 374 Q CB -0.565 28.346 28.738 0.289 0.000 0.918 374 Q HN 0.520 nan 8.270 nan 0.000 0.421 375 D N -0.637 119.798 120.400 0.058 0.000 2.643 375 D HA 0.385 5.025 4.640 -0.000 0.000 0.244 375 D C 0.130 176.240 176.300 -0.316 0.000 1.257 375 D CA 0.513 54.480 54.000 -0.056 0.000 0.831 375 D CB 0.599 41.458 40.800 0.099 0.000 1.043 375 D HN 0.302 nan 8.370 nan 0.000 0.488 376 G N 1.402 109.670 108.800 -0.887 0.000 2.313 376 G HA2 0.347 4.307 3.960 -0.000 0.000 0.296 376 G HA3 0.347 4.307 3.960 -0.000 0.000 0.296 376 G C -2.275 171.557 174.900 -1.781 0.000 1.356 376 G CA -0.854 43.562 45.100 -1.141 0.000 0.833 376 G HN 0.210 nan 8.290 nan 0.000 0.552 377 D N -1.269 118.412 120.400 -1.200 0.000 2.609 377 D HA 0.697 5.337 4.640 -0.000 0.000 0.239 377 D C -0.944 175.225 176.300 -0.218 0.000 1.229 377 D CA -0.793 52.785 54.000 -0.703 0.000 0.808 377 D CB 2.473 43.149 40.800 -0.208 0.000 1.448 377 D HN 0.463 nan 8.370 nan 0.000 0.433 378 K N 1.094 121.543 120.400 0.082 0.000 2.542 378 K HA 0.493 4.813 4.320 -0.000 0.000 0.259 378 K C -1.913 174.701 176.600 0.022 0.000 0.932 378 K CA -0.827 55.533 56.287 0.122 0.000 0.820 378 K CB 2.586 35.261 32.500 0.292 0.000 1.345 378 K HN 0.462 nan 8.250 nan 0.000 0.432 379 V N 4.459 124.306 119.914 -0.112 0.000 2.472 379 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 379 V C -0.102 175.946 176.094 -0.076 0.000 1.037 379 V CA -0.813 61.367 62.300 -0.200 0.000 0.908 379 V CB 1.479 33.086 31.823 -0.360 0.000 0.985 379 V HN 0.585 nan 8.190 nan 0.000 0.454 380 L N 6.679 127.874 121.223 -0.047 0.000 2.318 380 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 380 L C -2.412 174.450 176.870 -0.013 0.000 1.008 380 L CA -1.749 53.084 54.840 -0.012 0.000 0.846 380 L CB 1.827 43.895 42.059 0.016 0.000 1.220 380 L HN 0.452 nan 8.230 nan 0.000 0.423 381 P HA -0.074 nan 4.420 nan 0.000 0.265 381 P C -0.170 177.129 177.300 -0.001 0.000 1.187 381 P CA -0.458 62.633 63.100 -0.015 0.000 0.766 381 P CB 0.443 32.134 31.700 -0.015 0.000 0.820 382 L N 2.657 123.880 121.223 -0.001 0.000 2.605 382 L HA 0.037 4.377 4.340 -0.000 0.000 0.296 382 L C 0.366 177.241 176.870 0.008 0.000 1.255 382 L CA 1.491 56.335 54.840 0.006 0.000 0.879 382 L CB -0.557 41.502 42.059 -0.001 0.000 1.124 382 L HN 0.432 nan 8.230 nan 0.000 0.507 383 E N 2.055 122.264 120.200 0.014 0.000 2.447 383 E HA 0.440 4.790 4.350 -0.000 0.000 0.279 383 E C -1.374 175.237 176.600 0.018 0.000 1.053 383 E CA -0.698 55.711 56.400 0.015 0.000 0.840 383 E CB 1.072 30.783 29.700 0.020 0.000 1.409 383 E HN 0.555 nan 8.360 nan 0.000 0.461 384 R N 1.854 122.364 120.500 0.016 0.000 2.347 384 R HA 0.302 4.642 4.340 -0.000 0.000 0.304 384 R C 0.699 177.013 176.300 0.024 0.000 1.072 384 R CA -0.364 55.746 56.100 0.017 0.000 0.980 384 R CB 0.491 30.799 30.300 0.014 0.000 0.986 384 R HN 0.430 nan 8.270 nan 0.000 0.448 385 K N 2.367 122.783 120.400 0.027 0.000 2.144 385 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 385 K C 1.288 177.912 176.600 0.039 0.000 1.047 385 K CA 2.238 58.547 56.287 0.036 0.000 0.927 385 K CB 0.028 32.547 32.500 0.032 0.000 0.716 385 K HN 0.567 nan 8.250 nan 0.000 0.454 386 E N 0.889 121.109 120.200 0.033 0.000 2.038 386 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 386 E C 1.890 178.510 176.600 0.033 0.000 1.000 386 E CA 1.213 57.634 56.400 0.035 0.000 0.803 386 E CB -0.357 29.360 29.700 0.030 0.000 0.750 386 E HN 0.172 nan 8.360 nan 0.000 0.448 387 L N 0.364 121.603 121.223 0.028 0.000 2.093 387 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 387 L C 2.030 178.918 176.870 0.030 0.000 1.085 387 L CA 1.232 56.087 54.840 0.025 0.000 0.755 387 L CB -0.404 41.667 42.059 0.019 0.000 0.904 387 L HN 0.192 nan 8.230 nan 0.000 0.435 388 L N 0.030 121.275 121.223 0.037 0.000 2.131 388 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 388 L C 2.259 179.165 176.870 0.060 0.000 1.092 388 L CA 1.953 56.822 54.840 0.048 0.000 0.759 388 L CB -1.358 40.735 42.059 0.057 0.000 0.903 388 L HN 0.323 nan 8.230 nan 0.000 0.435 389 G N -1.498 107.336 108.800 0.057 0.000 2.404 389 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 389 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 389 G C 1.445 176.373 174.900 0.046 0.000 1.174 389 G CA 0.730 45.866 45.100 0.060 0.000 0.780 389 G HN 0.495 nan 8.290 nan 0.000 0.537 390 Q N -0.181 119.639 119.800 0.033 0.000 2.020 390 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 390 Q C 2.688 178.700 176.000 0.019 0.000 0.982 390 Q CA 1.137 56.953 55.803 0.021 0.000 0.838 390 Q CB -0.342 28.406 28.738 0.016 0.000 0.899 390 Q HN 0.421 nan 8.270 nan 0.000 0.423 391 L N 0.103 121.339 121.223 0.022 0.000 1.978 391 L HA -0.269 4.071 4.340 -0.000 0.000 0.218 391 L C 2.433 179.315 176.870 0.019 0.000 1.075 391 L CA 1.060 55.911 54.840 0.018 0.000 0.767 391 L CB -0.665 41.407 42.059 0.023 0.000 0.890 391 L HN 0.318 nan 8.230 nan 0.000 0.434 392 L N -0.379 120.867 121.223 0.039 0.000 2.081 392 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 392 L C 2.320 179.206 176.870 0.027 0.000 1.080 392 L CA 1.623 56.490 54.840 0.045 0.000 0.754 392 L CB -0.587 41.533 42.059 0.102 0.000 0.893 392 L HN 0.153 nan 8.230 nan 0.000 0.433 393 L N -0.434 120.804 121.223 0.025 0.000 1.994 393 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 393 L C 2.169 179.030 176.870 -0.015 0.000 1.071 393 L CA 1.963 56.806 54.840 0.006 0.000 0.745 393 L CB -1.181 40.879 42.059 0.002 0.000 0.892 393 L HN 0.308 nan 8.230 nan 0.000 0.431 394 D N -0.393 119.999 120.400 -0.014 0.000 2.127 394 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 394 D C 2.134 178.408 176.300 -0.044 0.000 1.000 394 D CA 1.574 55.559 54.000 -0.025 0.000 0.839 394 D CB -0.032 40.757 40.800 -0.017 0.000 0.955 394 D HN 0.354 nan 8.370 nan 0.000 0.446 395 E N 0.256 120.427 120.200 -0.047 0.000 2.049 395 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 395 E C 2.302 178.831 176.600 -0.118 0.000 1.007 395 E CA 0.765 57.112 56.400 -0.089 0.000 0.809 395 E CB -0.401 29.255 29.700 -0.072 0.000 0.749 395 E HN 0.365 nan 8.360 nan 0.000 0.450 396 I N -0.510 120.022 120.570 -0.062 0.000 2.208 396 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 396 I C 2.212 178.282 176.117 -0.079 0.000 1.097 396 I CA 0.819 62.105 61.300 -0.024 0.000 1.363 396 I CB -0.308 37.714 38.000 0.036 0.000 1.051 396 I HN 0.037 nan 8.210 nan 0.000 0.413 397 V N 0.428 120.302 119.914 -0.067 0.000 2.307 397 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 397 V C 2.510 178.572 176.094 -0.054 0.000 1.045 397 V CA 2.433 64.706 62.300 -0.045 0.000 1.024 397 V CB -0.829 30.974 31.823 -0.033 0.000 0.651 397 V HN 0.462 nan 8.190 nan 0.000 0.449 398 T N -0.505 113.992 114.554 -0.094 0.000 2.652 398 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 398 T C 2.114 176.699 174.700 -0.192 0.000 1.039 398 T CA 1.961 63.989 62.100 -0.120 0.000 1.153 398 T CB -0.278 68.518 68.868 -0.120 0.000 0.863 398 T HN 0.234 nan 8.240 nan 0.000 0.428 399 R N -0.295 120.041 120.500 -0.273 0.000 2.152 399 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 399 R C 2.088 178.108 176.300 -0.467 0.000 1.117 399 R CA 1.072 56.944 56.100 -0.381 0.000 0.981 399 R CB -0.510 29.540 30.300 -0.416 0.000 0.870 399 R HN 0.555 nan 8.270 nan 0.000 0.451 400 Y N 0.655 120.547 120.300 -0.680 0.000 2.184 400 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 400 Y C 1.518 177.171 175.900 -0.412 0.000 1.129 400 Y CA 1.603 59.199 58.100 -0.839 0.000 1.144 400 Y CB -0.136 37.943 38.460 -0.634 0.000 0.995 400 Y HN 0.041 nan 8.280 nan 0.000 0.513 401 D N 0.380 120.570 120.400 -0.350 0.000 2.117 401 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 401 D C 2.045 178.167 176.300 -0.297 0.000 0.987 401 D CA 1.598 55.397 54.000 -0.336 0.000 0.829 401 D CB -0.297 40.416 40.800 -0.145 0.000 0.961 401 D HN 0.667 nan 8.370 nan 0.000 0.460 402 E N 1.255 121.314 120.200 -0.236 0.000 2.001 402 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 402 E C 2.024 178.527 176.600 -0.162 0.000 1.002 402 E CA 1.189 57.494 56.400 -0.159 0.000 0.819 402 E CB -0.034 29.595 29.700 -0.118 0.000 0.769 402 E HN 0.030 nan 8.360 nan 0.000 0.454 403 K N 0.274 120.568 120.400 -0.175 0.000 2.127 403 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 403 K C 1.144 177.652 176.600 -0.153 0.000 1.047 403 K CA 1.778 58.007 56.287 -0.097 0.000 0.927 403 K CB -0.193 32.309 32.500 0.003 0.000 0.716 403 K HN 0.042 nan 8.250 nan 0.000 0.450 404 N N 0.529 119.040 118.700 -0.316 0.000 2.441 404 N HA 0.036 4.776 4.740 -0.000 0.000 0.225 404 N C -0.619 174.764 175.510 -0.212 0.000 1.208 404 N CA 0.024 52.881 53.050 -0.321 0.000 0.847 404 N CB 0.246 38.367 38.487 -0.611 0.000 1.121 404 N HN 0.064 nan 8.380 nan 0.000 0.479 405 R N 0.000 120.414 120.500 -0.144 0.000 2.786 405 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 405 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 405 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 405 R HN 0.000 nan 8.270 nan 0.000 0.535