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 3hqr_1_A DATA FIRST_RESID 184 DATA SEQUENCE QTKPLPALKL ALEYIVPCMN KHGICVVDDF LGKETGQQIG DEVRALHDTG DATA SEQUENCE KFTDGQLVSQ KSDSSKDIRG DKITWIEGKE PGCETIGLLM SSMDDLIRHC DATA SEQUENCE NGKLGSYKIN GRTKAMVACY PGNGTGYVRH VDNPNGDGRC VTCIYYLNKD DATA SEQUENCE WDAKVSGGIL RIFPEGKAQF ADIEPKFDRL LFFWSDRRNP HEVQPAYATR DATA SEQUENCE YAITVWYFDA DERAAAKVKY LTGEK 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 184 Q HA 0.000 nan 4.340 nan 0.000 0.214 184 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 184 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 184 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 185 T N -0.847 113.685 114.554 -0.037 0.000 2.748 185 T HA 0.341 4.775 4.350 0.141 0.000 0.304 185 T C 0.212 174.869 174.700 -0.071 0.000 1.041 185 T CA -0.534 61.538 62.100 -0.046 0.000 1.033 185 T CB 0.614 69.452 68.868 -0.051 0.000 0.995 185 T HN 0.307 nan 8.240 nan 0.000 0.536 186 K N 1.873 122.218 120.400 -0.091 0.000 2.138 186 K HA 0.419 4.824 4.320 0.141 0.000 0.251 186 K C -1.892 174.573 176.600 -0.225 0.000 1.015 186 K CA -1.697 54.502 56.287 -0.145 0.000 0.917 186 K CB 0.283 32.694 32.500 -0.149 0.000 1.021 186 K HN 0.526 nan 8.250 nan 0.000 0.485 187 P HA 0.204 nan 4.420 nan 0.000 0.297 187 P C -0.688 176.531 177.300 -0.136 0.000 1.307 187 P CA -0.565 62.352 63.100 -0.304 0.000 0.773 187 P CB 0.609 31.953 31.700 -0.593 0.000 1.265 188 L N -0.135 121.054 121.223 -0.058 0.000 2.474 188 L HA 0.273 4.698 4.340 0.141 0.000 0.259 188 L C -1.840 175.007 176.870 -0.038 0.000 1.232 188 L CA -1.370 53.452 54.840 -0.030 0.000 0.821 188 L CB -1.495 40.565 42.059 0.002 0.000 1.108 188 L HN 0.311 nan 8.230 nan 0.000 0.495 189 P HA 0.034 nan 4.420 nan 0.000 0.267 189 P C -0.211 177.027 177.300 -0.102 0.000 1.205 189 P CA 0.043 63.090 63.100 -0.089 0.000 0.765 189 P CB 0.804 32.454 31.700 -0.083 0.000 0.828 190 A N 3.952 126.666 122.820 -0.177 0.000 1.930 190 A HA -0.151 4.254 4.320 0.141 0.000 0.217 190 A C 1.976 179.426 177.584 -0.223 0.000 1.175 190 A CA 1.179 53.123 52.037 -0.156 0.000 0.627 190 A CB -1.334 17.579 19.000 -0.146 0.000 0.815 190 A HN 0.636 nan 8.150 nan 0.000 0.443 191 L N -0.598 120.339 121.223 -0.476 0.000 1.990 191 L HA -0.254 4.171 4.340 0.141 0.000 0.213 191 L C 2.616 179.464 176.870 -0.035 0.000 1.072 191 L CA 2.327 57.046 54.840 -0.201 0.000 0.755 191 L CB -0.320 41.664 42.059 -0.126 0.000 0.889 191 L HN 0.417 nan 8.230 nan 0.000 0.432 192 K N -0.519 119.855 120.400 -0.044 0.000 2.002 192 K HA -0.244 4.161 4.320 0.141 0.000 0.209 192 K C 2.134 178.755 176.600 0.035 0.000 1.048 192 K CA 1.792 58.080 56.287 0.002 0.000 0.930 192 K CB -0.302 32.195 32.500 -0.005 0.000 0.714 192 K HN 0.209 nan 8.250 nan 0.000 0.438 193 L N 1.108 122.356 121.223 0.042 0.000 2.012 193 L HA -0.165 4.260 4.340 0.141 0.000 0.210 193 L C 2.182 179.128 176.870 0.126 0.000 1.073 193 L CA 2.190 57.096 54.840 0.110 0.000 0.748 193 L CB -0.844 41.294 42.059 0.130 0.000 0.891 193 L HN 0.205 nan 8.230 nan 0.000 0.431 194 A N -0.633 122.219 122.820 0.052 0.000 1.841 194 A HA -0.136 4.268 4.320 0.141 0.000 0.214 194 A C 2.249 179.824 177.584 -0.015 0.000 1.195 194 A CA 1.907 53.938 52.037 -0.011 0.000 0.611 194 A CB -0.905 18.094 19.000 -0.001 0.000 0.835 194 A HN 0.471 nan 8.150 nan 0.000 0.443 195 L N -0.944 120.291 121.223 0.020 0.000 2.141 195 L HA -0.093 4.332 4.340 0.141 0.000 0.209 195 L C 2.525 179.407 176.870 0.020 0.000 1.094 195 L CA 1.620 56.469 54.840 0.015 0.000 0.763 195 L CB -0.390 41.688 42.059 0.032 0.000 0.908 195 L HN 0.539 nan 8.230 nan 0.000 0.437 196 E N -1.897 118.333 120.200 0.051 0.000 2.472 196 E HA -0.074 4.361 4.350 0.141 0.000 0.196 196 E C 0.944 177.628 176.600 0.141 0.000 1.033 196 E CA 0.053 56.496 56.400 0.072 0.000 0.886 196 E CB 0.350 30.091 29.700 0.068 0.000 0.944 196 E HN 0.590 nan 8.360 nan 0.000 0.492 197 Y N -1.096 119.192 120.300 -0.020 0.000 3.312 197 Y HA 0.363 4.997 4.550 0.141 0.000 0.180 197 Y C 1.611 177.482 175.900 -0.049 0.000 0.891 197 Y CA 0.529 58.618 58.100 -0.018 0.000 1.762 197 Y CB -0.302 38.159 38.460 0.003 0.000 1.441 197 Y HN 0.065 nan 8.280 nan 0.000 0.362 198 I N 0.205 120.562 120.570 -0.354 0.000 2.091 198 I HA -0.338 3.916 4.170 0.141 0.000 0.239 198 I C 2.123 177.988 176.117 -0.420 0.000 1.061 198 I CA 1.885 62.876 61.300 -0.515 0.000 1.317 198 I CB -0.775 36.968 38.000 -0.429 0.000 1.031 198 I HN 0.177 nan 8.210 nan 0.000 0.401 199 V N 1.848 121.609 119.914 -0.256 0.000 2.214 199 V HA -0.200 4.004 4.120 0.141 0.000 0.247 199 V C -0.095 175.908 176.094 -0.151 0.000 1.051 199 V CA 2.703 64.904 62.300 -0.165 0.000 1.003 199 V CB -2.097 29.676 31.823 -0.084 0.000 0.635 199 V HN 0.344 nan 8.190 nan 0.000 0.447 200 P HA -0.219 nan 4.420 nan 0.000 0.216 200 P C 2.023 179.197 177.300 -0.210 0.000 1.153 200 P CA 2.079 65.103 63.100 -0.127 0.000 0.858 200 P CB -0.360 31.291 31.700 -0.081 0.000 0.789 201 C N -0.778 118.335 119.300 -0.311 0.000 2.413 201 C HA -0.121 4.424 4.460 0.141 0.000 0.276 201 C C 2.829 177.647 174.990 -0.288 0.000 1.236 201 C CA 0.993 59.800 59.018 -0.353 0.000 1.735 201 C CB -1.770 25.579 27.740 -0.651 0.000 2.031 201 C HN 0.111 nan 8.230 nan 0.000 0.474 202 M N 0.993 120.402 119.600 -0.318 0.000 2.132 202 M HA -0.081 4.484 4.480 0.141 0.000 0.263 202 M C 1.889 178.190 176.300 0.002 0.000 1.065 202 M CA 1.565 56.658 55.300 -0.346 0.000 1.122 202 M CB -1.624 30.651 32.600 -0.542 0.000 1.365 202 M HN 0.498 nan 8.290 nan 0.000 0.411 203 N N 0.292 119.042 118.700 0.084 0.000 2.188 203 N HA -0.160 4.664 4.740 0.141 0.000 0.184 203 N C 1.734 177.294 175.510 0.085 0.000 1.018 203 N CA 1.153 54.319 53.050 0.193 0.000 0.858 203 N CB -0.221 38.314 38.487 0.080 0.000 0.989 203 N HN 0.408 nan 8.380 nan 0.000 0.426 204 K N -0.049 120.285 120.400 -0.110 0.000 2.098 204 K HA -0.002 4.402 4.320 0.141 0.000 0.203 204 K C 1.185 177.666 176.600 -0.199 0.000 1.051 204 K CA 1.095 57.229 56.287 -0.254 0.000 0.957 204 K CB 0.129 32.293 32.500 -0.560 0.000 0.738 204 K HN 0.338 nan 8.250 nan 0.000 0.447 205 H N -2.766 116.331 119.070 0.045 0.000 2.788 205 H HA 0.274 4.914 4.556 0.141 0.000 0.262 205 H C 0.961 176.323 175.328 0.057 0.000 0.968 205 H CA 0.118 56.190 56.048 0.040 0.000 1.218 205 H CB 1.363 31.117 29.762 -0.014 0.000 1.443 205 H HN 0.399 nan 8.280 nan 0.000 0.478 206 G N 1.254 110.088 108.800 0.056 0.000 2.184 206 G HA2 -0.288 3.757 3.960 0.141 0.000 0.264 206 G HA3 -0.288 3.757 3.960 0.141 0.000 0.264 206 G C 0.075 174.788 174.900 -0.312 0.000 0.975 206 G CA 0.596 45.503 45.100 -0.321 0.000 0.642 206 G HN 0.327 nan 8.290 nan 0.000 0.536 207 I N 0.052 120.572 120.570 -0.084 0.000 2.499 207 I HA 0.546 4.801 4.170 0.141 0.000 0.288 207 I C -0.283 175.831 176.117 -0.005 0.000 1.048 207 I CA -0.951 60.344 61.300 -0.007 0.000 1.062 207 I CB 2.197 40.198 38.000 0.001 0.000 1.238 207 I HN 0.218 nan 8.210 nan 0.000 0.426 208 C N 7.203 126.520 119.300 0.028 0.000 2.516 208 C HA 0.739 5.284 4.460 0.141 0.000 0.338 208 C C -0.844 174.256 174.990 0.184 0.000 1.132 208 C CA -0.248 58.802 59.018 0.053 0.000 1.310 208 C CB 0.941 28.601 27.740 -0.134 0.000 1.898 208 C HN 0.574 nan 8.230 nan 0.000 0.452 209 V N 6.334 126.389 119.914 0.235 0.000 2.435 209 V HA 0.591 4.796 4.120 0.141 0.000 0.290 209 V C -0.252 175.994 176.094 0.254 0.000 1.030 209 V CA -0.359 62.054 62.300 0.189 0.000 0.881 209 V CB 1.794 33.681 31.823 0.108 0.000 0.983 209 V HN 0.727 nan 8.190 nan 0.000 0.445 210 V N 4.458 124.463 119.914 0.152 0.000 2.349 210 V HA 0.395 4.600 4.120 0.141 0.000 0.284 210 V C -0.293 175.853 176.094 0.087 0.000 1.014 210 V CA -0.681 61.689 62.300 0.117 0.000 0.826 210 V CB 1.499 33.408 31.823 0.144 0.000 1.009 210 V HN 0.827 nan 8.190 nan 0.000 0.431 211 D N 3.180 123.619 120.400 0.064 0.000 2.348 211 D HA 0.205 4.930 4.640 0.141 0.000 0.249 211 D C 0.180 176.549 176.300 0.116 0.000 1.110 211 D CA 0.044 54.090 54.000 0.076 0.000 0.967 211 D CB 1.053 41.881 40.800 0.046 0.000 1.139 211 D HN 0.670 nan 8.370 nan 0.000 0.466 212 D N 0.786 121.258 120.400 0.121 0.000 2.708 212 D HA -0.256 4.469 4.640 0.141 0.000 0.236 212 D C 0.971 177.373 176.300 0.170 0.000 1.146 212 D CA 0.250 54.326 54.000 0.126 0.000 0.662 212 D CB -1.294 39.563 40.800 0.095 0.000 1.059 212 D HN 0.358 nan 8.370 nan 0.000 0.428 213 F N 0.452 120.436 119.950 0.057 0.000 2.095 213 F HA -0.150 4.459 4.527 0.136 0.000 0.298 213 F C 1.890 177.689 175.800 -0.000 0.000 1.104 213 F CA 1.691 59.720 58.000 0.048 0.000 1.232 213 F CB -0.080 38.977 39.000 0.095 0.000 0.987 213 F HN 0.190 nan 8.300 nan 0.000 0.475 214 L N -1.089 120.050 121.223 -0.141 0.000 2.731 214 L HA 0.387 4.812 4.340 0.141 0.000 0.240 214 L C 0.773 177.585 176.870 -0.096 0.000 1.120 214 L CA 0.178 54.842 54.840 -0.294 0.000 0.913 214 L CB -0.205 41.650 42.059 -0.340 0.000 1.213 214 L HN 0.277 nan 8.230 nan 0.000 0.515 215 G N 0.228 109.033 108.800 0.009 0.000 2.730 215 G HA2 -0.205 3.840 3.960 0.141 0.000 0.686 215 G HA3 -0.205 3.840 3.960 0.141 0.000 0.686 215 G C 0.526 175.546 174.900 0.199 0.000 1.343 215 G CA -0.064 45.087 45.100 0.085 0.000 0.826 215 G HN 0.082 nan 8.290 nan 0.000 0.582 216 K N 0.345 120.917 120.400 0.288 0.000 2.020 216 K HA -0.148 4.257 4.320 0.141 0.000 0.212 216 K C 2.474 179.255 176.600 0.301 0.000 1.050 216 K CA 3.131 59.653 56.287 0.392 0.000 0.929 216 K CB -1.080 31.525 32.500 0.175 0.000 0.714 216 K HN 1.465 nan 8.250 nan 0.000 0.443 217 E N -0.006 120.287 120.200 0.155 0.000 2.021 217 E HA -0.209 4.225 4.350 0.141 0.000 0.200 217 E C 2.263 178.933 176.600 0.117 0.000 1.015 217 E CA 2.077 58.539 56.400 0.104 0.000 0.824 217 E CB -0.878 28.852 29.700 0.051 0.000 0.762 217 E HN 0.413 nan 8.360 nan 0.000 0.454 218 T N 0.180 114.784 114.554 0.083 0.000 2.708 218 T HA -0.078 4.357 4.350 0.141 0.000 0.266 218 T C 1.897 176.660 174.700 0.105 0.000 1.037 218 T CA 1.335 63.462 62.100 0.045 0.000 1.146 218 T CB -0.854 67.989 68.868 -0.042 0.000 0.865 218 T HN 0.514 nan 8.240 nan 0.000 0.435 219 G N 0.976 109.872 108.800 0.161 0.000 2.469 219 G HA2 -0.264 3.781 3.960 0.141 0.000 0.219 219 G HA3 -0.264 3.781 3.960 0.141 0.000 0.219 219 G C 1.546 176.702 174.900 0.427 0.000 1.150 219 G CA 0.670 45.852 45.100 0.136 0.000 0.763 219 G HN 0.451 nan 8.290 nan 0.000 0.561 220 Q N -0.410 119.683 119.800 0.487 0.000 2.050 220 Q HA -0.131 4.293 4.340 0.141 0.000 0.202 220 Q C 2.782 178.884 176.000 0.169 0.000 0.980 220 Q CA 1.405 57.389 55.803 0.303 0.000 0.840 220 Q CB -0.204 28.632 28.738 0.162 0.000 0.898 220 Q HN 0.597 nan 8.270 nan 0.000 0.424 221 Q N 0.279 120.155 119.800 0.126 0.000 2.061 221 Q HA -0.192 4.233 4.340 0.141 0.000 0.204 221 Q C 2.255 178.292 176.000 0.062 0.000 0.984 221 Q CA 1.669 57.514 55.803 0.070 0.000 0.846 221 Q CB -0.273 28.493 28.738 0.046 0.000 0.902 221 Q HN 0.521 nan 8.270 nan 0.000 0.421 222 I N -2.001 118.618 120.570 0.082 0.000 2.353 222 I HA -0.027 4.228 4.170 0.141 0.000 0.248 222 I C 1.974 178.125 176.117 0.057 0.000 1.119 222 I CA 1.700 63.040 61.300 0.067 0.000 1.417 222 I CB -0.463 37.587 38.000 0.084 0.000 1.078 222 I HN 0.065 nan 8.210 nan 0.000 0.421 223 G N 0.442 109.303 108.800 0.101 0.000 2.448 223 G HA2 -0.212 3.833 3.960 0.141 0.000 0.219 223 G HA3 -0.212 3.833 3.960 0.141 0.000 0.219 223 G C 1.175 176.044 174.900 -0.052 0.000 1.127 223 G CA 1.000 46.121 45.100 0.035 0.000 0.766 223 G HN 0.409 nan 8.290 nan 0.000 0.552 224 D N 0.371 120.772 120.400 0.001 0.000 2.183 224 D HA 0.009 4.733 4.640 0.141 0.000 0.205 224 D C 2.466 178.751 176.300 -0.026 0.000 0.962 224 D CA 0.504 54.494 54.000 -0.017 0.000 0.849 224 D CB -0.061 40.747 40.800 0.012 0.000 0.978 224 D HN 0.433 nan 8.370 nan 0.000 0.488 225 E N 0.300 120.495 120.200 -0.009 0.000 2.150 225 E HA -0.077 4.358 4.350 0.141 0.000 0.193 225 E C 2.144 178.746 176.600 0.003 0.000 0.985 225 E CA 0.472 56.876 56.400 0.006 0.000 0.814 225 E CB 0.276 29.987 29.700 0.019 0.000 0.752 225 E HN 0.080 nan 8.360 nan 0.000 0.466 226 V N 1.181 121.064 119.914 -0.052 0.000 2.379 226 V HA -0.197 4.008 4.120 0.141 0.000 0.245 226 V C 2.247 178.219 176.094 -0.203 0.000 1.044 226 V CA 1.560 63.810 62.300 -0.082 0.000 1.036 226 V CB -0.359 31.338 31.823 -0.211 0.000 0.664 226 V HN 0.157 nan 8.190 nan 0.000 0.453 227 R N -0.075 120.232 120.500 -0.321 0.000 2.092 227 R HA -0.072 4.353 4.340 0.141 0.000 0.231 227 R C 2.420 178.692 176.300 -0.047 0.000 1.119 227 R CA 1.332 57.288 56.100 -0.240 0.000 0.970 227 R CB -0.511 29.681 30.300 -0.180 0.000 0.864 227 R HN 0.533 nan 8.270 nan 0.000 0.440 228 A N 1.299 124.105 122.820 -0.023 0.000 1.877 228 A HA -0.150 4.254 4.320 0.141 0.000 0.216 228 A C 2.156 179.771 177.584 0.051 0.000 1.186 228 A CA 1.170 53.218 52.037 0.018 0.000 0.620 228 A CB -0.608 18.405 19.000 0.021 0.000 0.822 228 A HN 0.182 nan 8.150 nan 0.000 0.443 229 L N -1.327 119.954 121.223 0.097 0.000 2.042 229 L HA -0.244 4.181 4.340 0.141 0.000 0.210 229 L C 2.753 179.739 176.870 0.194 0.000 1.076 229 L CA 1.755 56.731 54.840 0.226 0.000 0.749 229 L CB -0.689 41.599 42.059 0.382 0.000 0.893 229 L HN 0.620 nan 8.230 nan 0.000 0.432 230 H N 0.192 119.132 119.070 -0.216 0.000 2.387 230 H HA -0.177 4.465 4.556 0.144 0.000 0.299 230 H C 1.387 176.554 175.328 -0.268 0.000 1.090 230 H CA 1.728 57.355 56.048 -0.702 0.000 1.332 230 H CB 0.205 29.608 29.762 -0.599 0.000 1.386 230 H HN 0.332 nan 8.280 nan 0.000 0.516 231 D N -0.150 120.227 120.400 -0.038 0.000 2.350 231 D HA -0.096 4.629 4.640 0.141 0.000 0.216 231 D C 2.022 178.300 176.300 -0.037 0.000 0.968 231 D CA 1.245 55.232 54.000 -0.022 0.000 0.894 231 D CB -0.301 40.516 40.800 0.028 0.000 0.909 231 D HN 0.580 nan 8.370 nan 0.000 0.520 232 T N -3.336 111.208 114.554 -0.018 0.000 3.072 232 T HA 0.132 4.567 4.350 0.141 0.000 0.266 232 T C 1.819 176.514 174.700 -0.009 0.000 1.127 232 T CA 0.826 62.935 62.100 0.015 0.000 1.107 232 T CB -0.074 68.835 68.868 0.068 0.000 0.910 232 T HN 0.177 nan 8.240 nan 0.000 0.513 233 G N 2.384 111.129 108.800 -0.092 0.000 2.175 233 G HA2 -0.409 3.635 3.960 0.141 0.000 0.265 233 G HA3 -0.409 3.635 3.960 0.141 0.000 0.265 233 G C 0.844 175.736 174.900 -0.013 0.000 0.979 233 G CA 0.887 45.915 45.100 -0.120 0.000 0.663 233 G HN 0.776 nan 8.290 nan 0.000 0.533 234 K N 0.126 120.580 120.400 0.088 0.000 2.148 234 K HA 0.062 4.466 4.320 0.141 0.000 0.204 234 K C 1.278 178.014 176.600 0.228 0.000 1.050 234 K CA 0.065 56.445 56.287 0.154 0.000 0.942 234 K CB -0.193 32.406 32.500 0.164 0.000 0.724 234 K HN 0.358 nan 8.250 nan 0.000 0.446 235 F N 2.716 122.633 119.950 -0.054 0.000 2.657 235 F HA -0.122 4.487 4.527 0.137 0.000 0.354 235 F C 0.894 176.681 175.800 -0.022 0.000 1.148 235 F CA 0.496 58.478 58.000 -0.029 0.000 1.368 235 F CB 0.396 39.380 39.000 -0.026 0.000 1.036 235 F HN 0.163 nan 8.300 nan 0.000 0.619 236 T N -0.620 114.000 114.554 0.111 0.000 2.893 236 T HA 0.250 4.685 4.350 0.141 0.000 0.293 236 T C -0.943 173.782 174.700 0.043 0.000 1.027 236 T CA -1.355 60.787 62.100 0.070 0.000 0.988 236 T CB 1.494 70.399 68.868 0.062 0.000 1.043 236 T HN 0.352 nan 8.240 nan 0.000 0.461 237 D N 1.824 122.240 120.400 0.027 0.000 2.629 237 D HA 0.132 4.857 4.640 0.141 0.000 0.228 237 D C 1.056 177.343 176.300 -0.021 0.000 1.127 237 D CA 0.785 54.779 54.000 -0.010 0.000 0.855 237 D CB 0.378 41.169 40.800 -0.014 0.000 1.180 237 D HN 0.873 nan 8.370 nan 0.000 0.484 238 G N 1.994 110.749 108.800 -0.075 0.000 2.380 238 G HA2 0.133 4.178 3.960 0.141 0.000 0.242 238 G HA3 0.133 4.178 3.960 0.141 0.000 0.242 238 G C 0.056 174.933 174.900 -0.037 0.000 1.298 238 G CA -0.385 44.677 45.100 -0.063 0.000 0.878 238 G HN 0.245 nan 8.290 nan 0.000 0.542 239 Q N 0.162 119.989 119.800 0.044 0.000 2.297 239 Q HA 0.478 4.903 4.340 0.141 0.000 0.269 239 Q C -0.354 175.681 176.000 0.057 0.000 1.051 239 Q CA -0.854 54.975 55.803 0.043 0.000 0.869 239 Q CB 2.159 30.942 28.738 0.075 0.000 1.346 239 Q HN 0.241 nan 8.270 nan 0.000 0.457 240 L N 0.718 121.961 121.223 0.034 0.000 2.334 240 L HA 0.350 4.775 4.340 0.141 0.000 0.270 240 L C 1.677 178.565 176.870 0.030 0.000 1.018 240 L CA -0.451 54.416 54.840 0.045 0.000 0.811 240 L CB 0.578 42.655 42.059 0.029 0.000 1.271 240 L HN 0.439 nan 8.230 nan 0.000 0.443 241 V N 0.868 120.794 119.914 0.020 0.000 2.231 241 V HA -0.202 4.003 4.120 0.141 0.000 0.248 241 V C 1.283 177.354 176.094 -0.039 0.000 1.054 241 V CA 1.994 64.281 62.300 -0.021 0.000 1.015 241 V CB -0.186 31.609 31.823 -0.047 0.000 0.638 241 V HN 0.829 nan 8.190 nan 0.000 0.444 242 S N -0.121 115.562 115.700 -0.029 0.000 2.406 242 S HA 0.384 4.939 4.470 0.141 0.000 0.224 242 S C -0.361 174.232 174.600 -0.012 0.000 1.426 242 S CA -0.858 57.322 58.200 -0.033 0.000 1.179 242 S CB 0.289 63.464 63.200 -0.043 0.000 1.042 242 S HN 0.461 nan 8.310 nan 0.000 0.479 243 Q N 2.961 122.756 119.800 -0.008 0.000 2.310 243 Q HA 0.249 4.673 4.340 0.141 0.000 0.315 243 Q C 0.078 176.077 176.000 -0.003 0.000 1.081 243 Q CA 1.051 56.852 55.803 -0.003 0.000 0.981 243 Q CB 0.311 29.047 28.738 -0.003 0.000 1.184 243 Q HN 0.582 nan 8.270 nan 0.000 0.389 244 K N 0.429 120.828 120.400 -0.001 0.000 2.580 244 K HA 0.513 4.917 4.320 0.141 0.000 0.288 244 K C -1.186 175.415 176.600 0.001 0.000 1.041 244 K CA -0.325 55.963 56.287 0.000 0.000 0.855 244 K CB 1.784 34.285 32.500 0.003 0.000 1.543 244 K HN 0.624 nan 8.250 nan 0.000 0.388 245 S N 0.442 116.143 115.700 0.003 0.000 3.423 245 S HA -0.132 4.423 4.470 0.141 0.000 0.847 245 S C 0.382 174.982 174.600 0.001 0.000 1.172 245 S CA 0.928 59.130 58.200 0.003 0.000 0.998 245 S CB -0.442 62.761 63.200 0.006 0.000 0.656 245 S HN 0.827 nan 8.310 nan 0.000 0.293 246 D N 1.150 121.551 120.400 0.002 0.000 2.653 246 D HA -0.128 4.597 4.640 0.141 0.000 0.199 246 D C 1.092 177.391 176.300 -0.001 0.000 1.042 246 D CA 2.285 56.286 54.000 0.001 0.000 0.876 246 D CB -0.376 40.425 40.800 0.003 0.000 1.010 246 D HN 0.736 nan 8.370 nan 0.000 0.473 247 S N -2.329 113.369 115.700 -0.004 0.000 2.599 247 S HA 0.383 4.937 4.470 0.141 0.000 0.294 247 S C 0.998 175.587 174.600 -0.018 0.000 1.094 247 S CA 0.010 58.205 58.200 -0.009 0.000 0.931 247 S CB 1.906 65.101 63.200 -0.008 0.000 1.093 247 S HN 0.152 nan 8.310 nan 0.000 0.488 248 S N 2.429 118.113 115.700 -0.027 0.000 2.447 248 S HA -0.013 4.542 4.470 0.141 0.000 0.233 248 S C 1.257 175.812 174.600 -0.075 0.000 1.006 248 S CA 0.610 58.781 58.200 -0.049 0.000 0.957 248 S CB -0.475 62.697 63.200 -0.047 0.000 0.773 248 S HN 0.748 nan 8.310 nan 0.000 0.507 249 K N 0.961 121.330 120.400 -0.052 0.000 2.442 249 K HA -0.017 4.388 4.320 0.141 0.000 0.198 249 K C 0.802 177.379 176.600 -0.039 0.000 1.042 249 K CA 1.048 57.304 56.287 -0.052 0.000 0.958 249 K CB -0.182 32.303 32.500 -0.025 0.000 0.766 249 K HN 0.408 nan 8.250 nan 0.000 0.474 250 D N 0.501 120.884 120.400 -0.030 0.000 2.277 250 D HA -0.045 4.680 4.640 0.141 0.000 0.208 250 D C 1.646 177.938 176.300 -0.012 0.000 0.962 250 D CA 0.765 54.759 54.000 -0.010 0.000 0.865 250 D CB 0.268 41.067 40.800 -0.001 0.000 0.939 250 D HN 0.131 nan 8.370 nan 0.000 0.510 251 I N 0.211 120.748 120.570 -0.054 0.000 2.900 251 I HA 0.074 4.328 4.170 0.141 0.000 0.251 251 I C 0.834 176.812 176.117 -0.231 0.000 1.102 251 I CA 0.497 61.755 61.300 -0.070 0.000 1.457 251 I CB -0.268 37.687 38.000 -0.074 0.000 1.285 251 I HN -0.047 nan 8.210 nan 0.000 0.459 252 R N 0.651 120.911 120.500 -0.400 0.000 2.575 252 R HA 0.640 5.064 4.340 0.141 0.000 0.293 252 R C 0.086 176.233 176.300 -0.256 0.000 0.983 252 R CA -0.530 55.225 56.100 -0.574 0.000 0.887 252 R CB 1.360 30.902 30.300 -1.263 0.000 1.184 252 R HN 0.047 nan 8.270 nan 0.000 0.445 253 G N 2.489 111.234 108.800 -0.092 0.000 3.605 253 G HA2 0.034 4.079 3.960 0.141 0.000 0.277 253 G HA3 0.034 4.079 3.960 0.141 0.000 0.277 253 G C -0.445 174.335 174.900 -0.200 0.000 1.093 253 G CA -0.346 44.718 45.100 -0.060 0.000 0.821 253 G HN 0.809 nan 8.290 nan 0.000 0.532 254 D N -0.066 120.034 120.400 -0.501 0.000 2.277 254 D HA 0.420 5.145 4.640 0.141 0.000 0.250 254 D C -0.238 175.892 176.300 -0.283 0.000 1.032 254 D CA -0.484 53.082 54.000 -0.722 0.000 0.947 254 D CB 1.592 41.612 40.800 -1.300 0.000 1.159 254 D HN -0.253 nan 8.370 nan 0.000 0.460 255 K N 0.560 120.891 120.400 -0.116 0.000 2.207 255 K HA 0.563 4.968 4.320 0.141 0.000 0.255 255 K C 0.017 176.729 176.600 0.188 0.000 0.941 255 K CA -0.711 55.633 56.287 0.094 0.000 0.825 255 K CB 1.975 34.612 32.500 0.228 0.000 1.119 255 K HN 0.679 nan 8.250 nan 0.000 0.430 256 I N -2.422 118.152 120.570 0.006 0.000 3.279 256 I HA 0.628 4.882 4.170 0.141 0.000 0.315 256 I C -0.855 174.800 176.117 -0.769 0.000 1.187 256 I CA -0.639 60.439 61.300 -0.370 0.000 0.953 256 I CB 2.582 40.362 38.000 -0.367 0.000 1.279 256 I HN 0.428 nan 8.210 nan 0.000 0.465 257 T N 1.110 115.062 114.554 -1.004 0.000 2.942 257 T HA 0.522 4.956 4.350 0.141 0.000 0.327 257 T C -2.370 171.986 174.700 -0.574 0.000 1.360 257 T CA -0.247 61.417 62.100 -0.726 0.000 1.055 257 T CB 1.074 69.406 68.868 -0.894 0.000 1.261 257 T HN 0.596 nan 8.240 nan 0.000 0.485 258 W N 3.537 124.735 121.300 -0.170 0.000 2.469 258 W HA 0.758 5.506 4.660 0.147 0.000 0.320 258 W C -0.522 175.954 176.519 -0.071 0.000 1.086 258 W CA -0.623 56.669 57.345 -0.088 0.000 1.211 258 W CB 0.835 30.273 29.460 -0.036 0.000 1.298 258 W HN 0.388 nan 8.180 nan 0.000 0.525 259 I N 2.010 122.669 120.570 0.149 0.000 2.498 259 I HA 0.160 4.414 4.170 0.141 0.000 0.290 259 I C 0.866 177.042 176.117 0.098 0.000 1.032 259 I CA -0.666 60.686 61.300 0.086 0.000 1.073 259 I CB 2.079 40.094 38.000 0.026 0.000 1.251 259 I HN 0.549 nan 8.210 nan 0.000 0.426 260 E N 3.674 123.920 120.200 0.076 0.000 2.318 260 E HA 0.166 4.600 4.350 0.141 0.000 0.193 260 E C 1.318 177.942 176.600 0.039 0.000 0.998 260 E CA 0.738 57.174 56.400 0.059 0.000 0.859 260 E CB 0.302 30.030 29.700 0.045 0.000 0.812 260 E HN 1.026 nan 8.360 nan 0.000 0.492 261 G N 1.786 110.606 108.800 0.032 0.000 2.179 261 G HA2 -0.277 3.768 3.960 0.141 0.000 0.220 261 G HA3 -0.277 3.768 3.960 0.141 0.000 0.220 261 G C 0.874 175.784 174.900 0.017 0.000 0.990 261 G CA 0.312 45.423 45.100 0.019 0.000 0.646 261 G HN 0.213 nan 8.290 nan 0.000 0.517 262 K N 0.247 120.659 120.400 0.021 0.000 2.387 262 K HA 0.287 4.692 4.320 0.141 0.000 0.203 262 K C 0.186 176.797 176.600 0.019 0.000 1.030 262 K CA -0.219 56.079 56.287 0.018 0.000 1.099 262 K CB 0.590 33.101 32.500 0.017 0.000 0.863 262 K HN 0.385 nan 8.250 nan 0.000 0.529 263 E N 2.680 122.895 120.200 0.024 0.000 2.398 263 E HA 0.042 4.477 4.350 0.141 0.000 0.263 263 E C -2.367 174.247 176.600 0.023 0.000 1.046 263 E CA -1.797 54.619 56.400 0.026 0.000 0.908 263 E CB 0.128 29.848 29.700 0.033 0.000 0.963 263 E HN 0.010 nan 8.360 nan 0.000 0.431 264 P HA 0.086 nan 4.420 nan 0.000 0.271 264 P C 0.398 177.713 177.300 0.024 0.000 1.216 264 P CA 0.225 63.337 63.100 0.020 0.000 0.771 264 P CB 1.027 32.738 31.700 0.019 0.000 0.864 265 G N 1.951 110.764 108.800 0.022 0.000 2.175 265 G HA2 -0.232 3.813 3.960 0.141 0.000 0.244 265 G HA3 -0.232 3.813 3.960 0.141 0.000 0.244 265 G C 0.333 175.249 174.900 0.027 0.000 0.982 265 G CA 0.028 45.143 45.100 0.025 0.000 0.641 265 G HN 0.579 nan 8.290 nan 0.000 0.527 266 C N -0.000 119.314 119.300 0.024 0.000 3.359 266 C HA 0.509 5.054 4.460 0.141 0.000 0.258 266 C C 1.652 176.649 174.990 0.011 0.000 1.840 266 C CA 0.423 59.454 59.018 0.022 0.000 1.746 266 C CB -0.069 27.688 27.740 0.029 0.000 3.306 266 C HN 0.507 nan 8.230 nan 0.000 0.485 267 E N 0.995 121.200 120.200 0.008 0.000 2.153 267 E HA -0.165 4.270 4.350 0.141 0.000 0.194 267 E C 1.833 178.427 176.600 -0.009 0.000 0.988 267 E CA 2.114 58.515 56.400 0.002 0.000 0.811 267 E CB -0.227 29.475 29.700 0.002 0.000 0.746 267 E HN 0.809 nan 8.360 nan 0.000 0.466 268 T N 0.040 114.588 114.554 -0.009 0.000 2.985 268 T HA 0.165 4.599 4.350 0.141 0.000 0.266 268 T C 1.874 176.549 174.700 -0.040 0.000 1.076 268 T CA 0.926 63.011 62.100 -0.025 0.000 1.135 268 T CB -0.167 68.693 68.868 -0.012 0.000 0.890 268 T HN 0.297 nan 8.240 nan 0.000 0.480 269 I N 1.434 121.991 120.570 -0.023 0.000 2.353 269 I HA -0.011 4.243 4.170 0.141 0.000 0.248 269 I C 2.840 178.935 176.117 -0.036 0.000 1.119 269 I CA 0.896 62.178 61.300 -0.031 0.000 1.417 269 I CB -0.513 37.483 38.000 -0.007 0.000 1.078 269 I HN 0.301 nan 8.210 nan 0.000 0.421 270 G N 1.196 109.985 108.800 -0.019 0.000 2.440 270 G HA2 -0.284 3.761 3.960 0.141 0.000 0.218 270 G HA3 -0.284 3.761 3.960 0.141 0.000 0.218 270 G C 1.635 176.521 174.900 -0.024 0.000 1.154 270 G CA 0.736 45.829 45.100 -0.012 0.000 0.767 270 G HN 0.268 nan 8.290 nan 0.000 0.552 271 L N 0.442 121.641 121.223 -0.040 0.000 2.012 271 L HA -0.039 4.386 4.340 0.141 0.000 0.210 271 L C 2.558 179.376 176.870 -0.086 0.000 1.073 271 L CA 2.069 56.872 54.840 -0.060 0.000 0.748 271 L CB -0.763 41.250 42.059 -0.077 0.000 0.891 271 L HN 0.227 nan 8.230 nan 0.000 0.431 272 L N -0.444 120.705 121.223 -0.123 0.000 1.989 272 L HA -0.244 4.181 4.340 0.141 0.000 0.211 272 L C 2.398 179.241 176.870 -0.045 0.000 1.071 272 L CA 2.395 57.135 54.840 -0.168 0.000 0.749 272 L CB -0.631 41.259 42.059 -0.282 0.000 0.890 272 L HN 0.374 nan 8.230 nan 0.000 0.431 273 M N -0.400 119.179 119.600 -0.036 0.000 2.106 273 M HA -0.216 4.349 4.480 0.141 0.000 0.259 273 M C 2.313 178.652 176.300 0.065 0.000 1.068 273 M CA 2.227 57.533 55.300 0.009 0.000 1.100 273 M CB -0.698 31.899 32.600 -0.004 0.000 1.351 273 M HN 0.627 nan 8.290 nan 0.000 0.404 274 S N -0.764 114.962 115.700 0.043 0.000 2.406 274 S HA -0.047 4.507 4.470 0.141 0.000 0.228 274 S C 1.883 176.537 174.600 0.091 0.000 1.020 274 S CA 1.322 59.559 58.200 0.063 0.000 0.965 274 S CB -0.429 62.790 63.200 0.030 0.000 0.798 274 S HN 0.357 nan 8.310 nan 0.000 0.488 275 S N 2.001 117.751 115.700 0.083 0.000 2.357 275 S HA 0.119 4.674 4.470 0.141 0.000 0.221 275 S C 1.955 176.747 174.600 0.320 0.000 1.031 275 S CA 1.405 59.690 58.200 0.142 0.000 0.982 275 S CB -0.464 62.731 63.200 -0.008 0.000 0.853 275 S HN 0.471 nan 8.310 nan 0.000 0.458 276 M N 1.490 121.272 119.600 0.302 0.000 2.080 276 M HA -0.167 4.397 4.480 0.141 0.000 0.260 276 M C 1.693 178.148 176.300 0.259 0.000 1.068 276 M CA 1.438 56.896 55.300 0.263 0.000 1.109 276 M CB -0.686 32.033 32.600 0.197 0.000 1.342 276 M HN 0.123 nan 8.290 nan 0.000 0.405 277 D N 0.368 120.933 120.400 0.275 0.000 2.149 277 D HA -0.181 4.544 4.640 0.141 0.000 0.198 277 D C 1.603 177.994 176.300 0.151 0.000 0.990 277 D CA 1.321 55.471 54.000 0.251 0.000 0.839 277 D CB -0.550 40.380 40.800 0.217 0.000 0.948 277 D HN 0.323 nan 8.370 nan 0.000 0.460 278 D N -0.031 120.469 120.400 0.168 0.000 2.117 278 D HA -0.083 4.642 4.640 0.141 0.000 0.197 278 D C 2.239 178.680 176.300 0.236 0.000 0.987 278 D CA 0.488 54.610 54.000 0.205 0.000 0.829 278 D CB -0.166 40.737 40.800 0.171 0.000 0.961 278 D HN 0.159 nan 8.370 nan 0.000 0.460 279 L N 0.106 121.428 121.223 0.165 0.000 2.017 279 L HA -0.159 4.266 4.340 0.141 0.000 0.208 279 L C 2.470 179.305 176.870 -0.059 0.000 1.073 279 L CA 0.551 55.443 54.840 0.088 0.000 0.745 279 L CB -0.301 41.835 42.059 0.129 0.000 0.894 279 L HN 0.142 nan 8.230 nan 0.000 0.432 280 I N -0.169 120.297 120.570 -0.173 0.000 2.226 280 I HA -0.266 3.988 4.170 0.141 0.000 0.245 280 I C 2.725 178.756 176.117 -0.143 0.000 1.100 280 I CA 1.465 62.569 61.300 -0.327 0.000 1.374 280 I CB -1.052 36.537 38.000 -0.684 0.000 1.057 280 I HN 0.324 nan 8.210 nan 0.000 0.413 281 R N -0.066 120.404 120.500 -0.051 0.000 2.091 281 R HA -0.190 4.234 4.340 0.141 0.000 0.238 281 R C 2.034 178.252 176.300 -0.137 0.000 1.136 281 R CA 1.390 57.449 56.100 -0.069 0.000 0.959 281 R CB -0.579 29.684 30.300 -0.061 0.000 0.856 281 R HN 0.472 nan 8.270 nan 0.000 0.437 282 H N -1.217 117.831 119.070 -0.037 0.000 2.563 282 H HA 0.027 4.668 4.556 0.141 0.000 0.272 282 H C 1.447 176.746 175.328 -0.049 0.000 1.005 282 H CA 0.455 56.484 56.048 -0.030 0.000 1.171 282 H CB 0.048 29.801 29.762 -0.015 0.000 1.351 282 H HN 0.166 nan 8.280 nan 0.000 0.602 283 C N 0.151 119.444 119.300 -0.010 0.000 2.576 283 C HA 0.145 4.689 4.460 0.141 0.000 0.267 283 C C 1.728 176.702 174.990 -0.026 0.000 1.364 283 C CA 0.714 59.704 59.018 -0.046 0.000 1.723 283 C CB -2.219 25.449 27.740 -0.120 0.000 1.778 283 C HN 0.930 nan 8.230 nan 0.000 0.572 284 N N 0.590 119.270 118.700 -0.034 0.000 1.129 284 N HA -0.262 4.563 4.740 0.141 0.000 0.117 284 N C 1.103 176.611 175.510 -0.004 0.000 0.722 284 N CA 1.742 54.774 53.050 -0.029 0.000 0.850 284 N CB -1.725 36.751 38.487 -0.019 0.000 1.124 284 N HN 0.778 nan 8.380 nan 0.000 0.607 285 G N -1.277 107.526 108.800 0.005 0.000 3.609 285 G HA2 0.416 4.461 3.960 0.141 0.000 0.280 285 G HA3 0.416 4.461 3.960 0.141 0.000 0.280 285 G C 0.782 175.697 174.900 0.025 0.000 1.155 285 G CA 1.232 46.346 45.100 0.023 0.000 0.876 285 G HN 0.850 nan 8.290 nan 0.000 0.535 286 K N 0.598 121.012 120.400 0.023 0.000 2.446 286 K HA 0.307 4.712 4.320 0.141 0.000 0.203 286 K C 0.493 177.137 176.600 0.074 0.000 1.027 286 K CA -0.389 55.914 56.287 0.026 0.000 1.166 286 K CB -0.349 32.155 32.500 0.007 0.000 0.869 286 K HN 0.213 nan 8.250 nan 0.000 0.504 287 L N 0.977 122.282 121.223 0.137 0.000 2.328 287 L HA 0.281 4.706 4.340 0.141 0.000 0.280 287 L C 0.910 177.980 176.870 0.333 0.000 1.111 287 L CA -0.089 54.956 54.840 0.342 0.000 0.909 287 L CB -0.049 42.219 42.059 0.349 0.000 1.277 287 L HN 0.491 nan 8.230 nan 0.000 0.433 288 G N 2.393 111.281 108.800 0.147 0.000 2.574 288 G HA2 -0.364 3.681 3.960 0.141 0.000 0.286 288 G HA3 -0.364 3.681 3.960 0.141 0.000 0.286 288 G C 0.578 175.275 174.900 -0.339 0.000 1.212 288 G CA 0.353 45.261 45.100 -0.321 0.000 0.979 288 G HN 0.543 nan 8.290 nan 0.000 0.557 289 S N -0.365 114.953 115.700 -0.637 0.000 2.572 289 S HA 0.464 5.019 4.470 0.141 0.000 0.228 289 S C 0.207 174.645 174.600 -0.269 0.000 0.963 289 S CA 0.025 57.995 58.200 -0.382 0.000 0.939 289 S CB -0.210 62.765 63.200 -0.376 0.000 0.804 289 S HN 0.461 nan 8.310 nan 0.000 0.480 290 Y N 2.008 122.287 120.300 -0.034 0.000 2.359 290 Y HA 0.535 5.170 4.550 0.142 0.000 0.330 290 Y C 0.548 176.470 175.900 0.037 0.000 1.143 290 Y CA -0.972 57.138 58.100 0.017 0.000 1.318 290 Y CB 0.470 38.965 38.460 0.058 0.000 1.234 290 Y HN -0.107 nan 8.280 nan 0.000 0.522 291 K N 4.533 125.075 120.400 0.235 0.000 2.419 291 K HA 0.296 4.701 4.320 0.141 0.000 0.244 291 K C -1.328 175.369 176.600 0.162 0.000 1.045 291 K CA -0.715 55.660 56.287 0.146 0.000 1.004 291 K CB -0.280 32.281 32.500 0.102 0.000 1.376 291 K HN 0.493 nan 8.250 nan 0.000 0.460 292 I N 4.771 125.435 120.570 0.156 0.000 2.436 292 I HA 0.063 4.318 4.170 0.141 0.000 0.289 292 I C 1.120 177.329 176.117 0.153 0.000 1.083 292 I CA 0.160 61.562 61.300 0.170 0.000 1.372 292 I CB 0.116 38.201 38.000 0.141 0.000 1.408 292 I HN 0.523 nan 8.210 nan 0.000 0.516 293 N N 4.222 123.027 118.700 0.175 0.000 2.159 293 N HA 0.221 5.046 4.740 0.141 0.000 0.217 293 N C 0.213 175.823 175.510 0.167 0.000 1.223 293 N CA -0.076 53.058 53.050 0.140 0.000 0.896 293 N CB 1.642 40.191 38.487 0.103 0.000 1.064 293 N HN 0.600 nan 8.380 nan 0.000 0.518 294 G N 0.175 109.119 108.800 0.240 0.000 2.506 294 G HA2 0.583 4.628 3.960 0.141 0.000 0.292 294 G HA3 0.583 4.628 3.960 0.141 0.000 0.292 294 G C -1.785 173.256 174.900 0.234 0.000 1.425 294 G CA -0.912 44.340 45.100 0.253 0.000 0.788 294 G HN 0.485 nan 8.290 nan 0.000 0.490 295 R N -1.879 118.679 120.500 0.097 0.000 2.766 295 R HA 0.813 5.238 4.340 0.141 0.000 0.270 295 R C 0.026 176.264 176.300 -0.103 0.000 1.035 295 R CA -0.439 55.447 56.100 -0.357 0.000 0.911 295 R CB 0.776 30.624 30.300 -0.754 0.000 1.243 295 R HN 0.840 nan 8.270 nan 0.000 0.460 296 T N -1.211 113.206 114.554 -0.227 0.000 2.788 296 T HA 0.335 4.770 4.350 0.141 0.000 0.280 296 T C 0.129 174.899 174.700 0.116 0.000 0.984 296 T CA -0.882 61.291 62.100 0.122 0.000 0.972 296 T CB 0.684 69.761 68.868 0.349 0.000 1.039 296 T HN 0.477 nan 8.240 nan 0.000 0.530 297 K N 0.178 120.714 120.400 0.226 0.000 2.149 297 K HA 0.486 4.891 4.320 0.141 0.000 0.245 297 K C 0.396 177.183 176.600 0.312 0.000 1.024 297 K CA -0.568 55.864 56.287 0.241 0.000 0.899 297 K CB 0.247 32.935 32.500 0.314 0.000 1.038 297 K HN 0.814 nan 8.250 nan 0.000 0.496 298 A N 1.695 124.602 122.820 0.144 0.000 2.440 298 A HA 0.147 4.552 4.320 0.141 0.000 0.251 298 A C -0.087 177.428 177.584 -0.115 0.000 1.089 298 A CA -0.172 51.858 52.037 -0.013 0.000 0.779 298 A CB -0.021 18.942 19.000 -0.061 0.000 1.022 298 A HN 0.765 nan 8.150 nan 0.000 0.492 299 M N 4.702 124.073 119.600 -0.382 0.000 2.111 299 M HA 0.380 4.945 4.480 0.141 0.000 0.351 299 M C -1.340 174.657 176.300 -0.504 0.000 1.214 299 M CA -0.375 54.423 55.300 -0.838 0.000 1.120 299 M CB 0.210 32.249 32.600 -0.934 0.000 1.443 299 M HN 0.356 nan 8.290 nan 0.000 0.429 300 V N 5.353 125.001 119.914 -0.443 0.000 2.427 300 V HA 0.502 4.706 4.120 0.141 0.000 0.268 300 V C 0.459 176.443 176.094 -0.183 0.000 1.046 300 V CA -0.299 61.873 62.300 -0.214 0.000 0.970 300 V CB 0.228 31.977 31.823 -0.123 0.000 1.001 300 V HN 0.904 nan 8.190 nan 0.000 0.476 301 A N 4.680 127.492 122.820 -0.012 0.000 2.337 301 A HA 0.815 5.219 4.320 0.141 0.000 0.331 301 A C -0.508 177.201 177.584 0.207 0.000 1.137 301 A CA -0.512 51.547 52.037 0.038 0.000 0.807 301 A CB 1.720 20.700 19.000 -0.034 0.000 1.250 301 A HN 1.015 nan 8.150 nan 0.000 0.468 302 C N 1.489 120.840 119.300 0.086 0.000 2.607 302 C HA 0.666 5.211 4.460 0.141 0.000 0.350 302 C C -1.939 172.913 174.990 -0.231 0.000 1.101 302 C CA -0.805 58.162 59.018 -0.085 0.000 1.282 302 C CB -0.438 27.259 27.740 -0.073 0.000 1.825 302 C HN 0.723 nan 8.230 nan 0.000 0.460 303 Y N 6.192 126.404 120.300 -0.146 0.000 2.454 303 Y HA 0.318 4.950 4.550 0.137 0.000 0.345 303 Y C -1.434 174.395 175.900 -0.118 0.000 0.970 303 Y CA -1.913 56.139 58.100 -0.080 0.000 1.204 303 Y CB 0.820 39.244 38.460 -0.059 0.000 1.122 303 Y HN 0.562 nan 8.280 nan 0.000 0.514 304 P HA -0.233 nan 4.420 nan 0.000 0.219 304 P C 1.028 178.339 177.300 0.018 0.000 1.147 304 P CA 2.615 65.705 63.100 -0.017 0.000 0.821 304 P CB 0.173 31.896 31.700 0.038 0.000 0.771 305 G N -2.453 106.396 108.800 0.083 0.000 2.131 305 G HA2 -0.191 3.854 3.960 0.141 0.000 0.223 305 G HA3 -0.191 3.854 3.960 0.141 0.000 0.223 305 G C 0.384 175.357 174.900 0.122 0.000 0.990 305 G CA -0.187 44.979 45.100 0.110 0.000 0.671 305 G HN 0.299 nan 8.290 nan 0.000 0.521 306 N N 0.666 119.434 118.700 0.113 0.000 2.376 306 N HA 0.390 5.215 4.740 0.141 0.000 0.249 306 N C 1.572 177.184 175.510 0.171 0.000 1.140 306 N CA 0.955 54.087 53.050 0.135 0.000 0.870 306 N CB 0.434 38.977 38.487 0.093 0.000 1.124 306 N HN 1.455 nan 8.380 nan 0.000 0.505 307 G N 0.660 109.548 108.800 0.147 0.000 2.157 307 G HA2 -0.302 3.743 3.960 0.141 0.000 0.248 307 G HA3 -0.302 3.743 3.960 0.141 0.000 0.248 307 G C 0.406 175.312 174.900 0.009 0.000 0.979 307 G CA 0.536 45.686 45.100 0.084 0.000 0.650 307 G HN 0.479 nan 8.290 nan 0.000 0.529 308 T N -1.254 113.335 114.554 0.057 0.000 2.882 308 T HA 0.750 5.185 4.350 0.141 0.000 0.287 308 T C 0.838 175.632 174.700 0.157 0.000 1.014 308 T CA 0.649 62.823 62.100 0.123 0.000 1.049 308 T CB 2.422 71.390 68.868 0.166 0.000 1.001 308 T HN 1.654 nan 8.240 nan 0.000 0.525 309 G N -0.017 108.904 108.800 0.201 0.000 2.871 309 G HA2 0.502 4.547 3.960 0.141 0.000 0.282 309 G HA3 0.502 4.547 3.960 0.141 0.000 0.282 309 G C -2.171 172.949 174.900 0.368 0.000 1.212 309 G CA -0.777 44.395 45.100 0.121 0.000 0.812 309 G HN 0.721 nan 8.290 nan 0.000 0.547 310 Y N 1.235 121.630 120.300 0.158 0.000 2.331 310 Y HA 0.491 5.124 4.550 0.139 0.000 0.326 310 Y C 0.513 176.510 175.900 0.161 0.000 1.020 310 Y CA -1.454 56.765 58.100 0.198 0.000 1.136 310 Y CB 1.173 39.795 38.460 0.271 0.000 1.157 310 Y HN 0.681 nan 8.280 nan 0.000 0.444 311 V N 3.485 123.673 119.914 0.457 0.000 3.484 311 V HA 0.215 4.419 4.120 0.141 0.000 0.304 311 V C 0.673 176.989 176.094 0.369 0.000 1.116 311 V CA -0.773 61.711 62.300 0.306 0.000 1.187 311 V CB 0.247 32.192 31.823 0.203 0.000 1.062 311 V HN 0.890 nan 8.190 nan 0.000 0.489 312 R N 3.204 123.808 120.500 0.173 0.000 2.522 312 R HA 0.192 4.617 4.340 0.141 0.000 0.284 312 R C -0.121 176.208 176.300 0.047 0.000 1.032 312 R CA 0.268 56.397 56.100 0.047 0.000 1.049 312 R CB -0.113 30.137 30.300 -0.082 0.000 0.956 312 R HN 1.198 nan 8.270 nan 0.000 0.422 313 H N 0.334 119.277 119.070 -0.213 0.000 2.948 313 H HA 0.357 4.997 4.556 0.140 0.000 0.315 313 H C -1.714 173.469 175.328 -0.242 0.000 1.360 313 H CA -0.840 55.095 56.048 -0.188 0.000 1.125 313 H CB 1.155 30.805 29.762 -0.186 0.000 1.844 313 H HN 0.267 nan 8.280 nan 0.000 0.529 314 V N 1.880 121.765 119.914 -0.048 0.000 2.448 314 V HA 0.083 4.288 4.120 0.141 0.000 0.295 314 V C 0.366 176.611 176.094 0.251 0.000 1.025 314 V CA -0.484 61.852 62.300 0.061 0.000 0.859 314 V CB 1.481 33.372 31.823 0.114 0.000 0.988 314 V HN 0.761 nan 8.190 nan 0.000 0.431 315 D N 2.740 123.400 120.400 0.434 0.000 2.104 315 D HA -0.120 4.605 4.640 0.141 0.000 0.194 315 D C 1.025 177.418 176.300 0.154 0.000 0.994 315 D CA 1.842 56.089 54.000 0.411 0.000 0.830 315 D CB 0.040 41.218 40.800 0.631 0.000 0.959 315 D HN 0.592 nan 8.370 nan 0.000 0.452 316 N N -0.303 118.501 118.700 0.173 0.000 2.804 316 N HA 0.125 4.950 4.740 0.141 0.000 0.251 316 N C -2.267 173.313 175.510 0.116 0.000 1.250 316 N CA -1.615 51.497 53.050 0.104 0.000 0.820 316 N CB 1.484 40.033 38.487 0.104 0.000 1.156 316 N HN -0.147 nan 8.380 nan 0.000 0.512 317 P HA 0.016 nan 4.420 nan 0.000 0.230 317 P C 0.093 177.425 177.300 0.054 0.000 1.168 317 P CA 0.766 63.913 63.100 0.079 0.000 0.793 317 P CB 0.408 32.149 31.700 0.068 0.000 0.851 318 N N -0.617 118.104 118.700 0.035 0.000 2.254 318 N HA 0.127 4.952 4.740 0.141 0.000 0.190 318 N C 1.009 176.534 175.510 0.027 0.000 1.107 318 N CA 0.512 53.571 53.050 0.015 0.000 0.869 318 N CB -0.719 37.754 38.487 -0.024 0.000 0.983 318 N HN 0.118 nan 8.380 nan 0.000 0.487 319 G N 1.876 110.708 108.800 0.053 0.000 2.520 319 G HA2 -0.208 3.837 3.960 0.141 0.000 0.264 319 G HA3 -0.208 3.837 3.960 0.141 0.000 0.264 319 G C -0.171 174.779 174.900 0.084 0.000 1.140 319 G CA 0.140 45.283 45.100 0.073 0.000 1.012 319 G HN 0.549 nan 8.290 nan 0.000 0.511 320 D N -0.715 119.746 120.400 0.102 0.000 2.328 320 D HA 0.382 5.107 4.640 0.141 0.000 0.226 320 D C 1.829 178.227 176.300 0.165 0.000 1.066 320 D CA 0.694 54.797 54.000 0.171 0.000 0.861 320 D CB -0.176 40.722 40.800 0.163 0.000 0.912 320 D HN 1.641 nan 8.370 nan 0.000 0.521 321 G N 0.287 109.182 108.800 0.159 0.000 2.232 321 G HA2 -0.276 3.768 3.960 0.141 0.000 0.226 321 G HA3 -0.276 3.768 3.960 0.141 0.000 0.226 321 G C 0.293 175.437 174.900 0.407 0.000 0.996 321 G CA -0.336 44.884 45.100 0.199 0.000 0.626 321 G HN 0.398 nan 8.290 nan 0.000 0.509 322 R N 0.917 121.643 120.500 0.376 0.000 2.351 322 R HA 0.410 4.835 4.340 0.141 0.000 0.318 322 R C 1.663 178.017 176.300 0.090 0.000 1.055 322 R CA 0.328 56.564 56.100 0.227 0.000 0.968 322 R CB 0.185 30.532 30.300 0.079 0.000 0.974 322 R HN 0.654 nan 8.270 nan 0.000 0.439 323 C N 0.352 119.625 119.300 -0.045 0.000 2.563 323 C HA 0.338 4.883 4.460 0.141 0.000 0.346 323 C C 0.647 175.653 174.990 0.027 0.000 1.334 323 C CA -0.417 58.390 59.018 -0.351 0.000 1.938 323 C CB 0.132 27.078 27.740 -1.323 0.000 2.445 323 C HN 0.387 nan 8.230 nan 0.000 0.541 324 V N 2.294 122.269 119.914 0.103 0.000 2.540 324 V HA 0.477 4.681 4.120 0.141 0.000 0.302 324 V C -0.423 175.714 176.094 0.071 0.000 1.035 324 V CA 0.223 62.608 62.300 0.142 0.000 0.873 324 V CB 1.795 33.694 31.823 0.126 0.000 0.992 324 V HN 0.461 nan 8.190 nan 0.000 0.428 325 T N 3.627 118.024 114.554 -0.262 0.000 2.795 325 T HA 0.385 4.819 4.350 0.141 0.000 0.282 325 T C -0.537 173.777 174.700 -0.643 0.000 0.980 325 T CA -0.201 61.519 62.100 -0.633 0.000 1.012 325 T CB 1.023 69.119 68.868 -1.286 0.000 0.936 325 T HN 0.818 nan 8.240 nan 0.000 0.457 326 C N 6.136 125.094 119.300 -0.569 0.000 2.396 326 C HA 0.790 5.335 4.460 0.141 0.000 0.321 326 C C -0.841 173.767 174.990 -0.638 0.000 1.233 326 C CA -0.788 57.890 59.018 -0.566 0.000 1.440 326 C CB -1.329 26.258 27.740 -0.254 0.000 2.110 326 C HN 0.886 nan 8.230 nan 0.000 0.473 327 I N 5.437 125.624 120.570 -0.637 0.000 2.545 327 I HA 0.378 4.633 4.170 0.141 0.000 0.292 327 I C -1.292 174.459 176.117 -0.610 0.000 1.040 327 I CA -0.674 60.247 61.300 -0.631 0.000 1.068 327 I CB 1.943 39.546 38.000 -0.662 0.000 1.251 327 I HN 0.606 nan 8.210 nan 0.000 0.424 328 Y N 6.181 126.070 120.300 -0.686 0.000 2.328 328 Y HA 0.509 5.127 4.550 0.113 0.000 0.336 328 Y C -1.272 174.309 175.900 -0.531 0.000 0.960 328 Y CA -0.854 56.945 58.100 -0.502 0.000 1.134 328 Y CB 0.843 39.126 38.460 -0.294 0.000 1.166 328 Y HN 0.314 nan 8.280 nan 0.000 0.464 329 Y N 5.657 125.558 120.300 -0.665 0.000 2.320 329 Y HA 0.410 5.040 4.550 0.133 0.000 0.324 329 Y C 0.275 175.788 175.900 -0.644 0.000 1.190 329 Y CA -0.610 57.187 58.100 -0.506 0.000 1.215 329 Y CB 1.163 39.398 38.460 -0.374 0.000 1.221 329 Y HN 0.581 nan 8.280 nan 0.000 0.486 330 L N 2.043 123.205 121.223 -0.101 0.000 3.267 330 L HA 0.313 4.737 4.340 0.141 0.000 0.289 330 L C -0.532 176.519 176.870 0.302 0.000 1.260 330 L CA -0.204 54.657 54.840 0.035 0.000 1.034 330 L CB -0.047 42.078 42.059 0.110 0.000 1.413 330 L HN 0.541 nan 8.230 nan 0.000 0.594 331 N N 2.319 121.164 118.700 0.243 0.000 2.558 331 N HA 0.167 4.992 4.740 0.141 0.000 0.233 331 N C -0.163 175.572 175.510 0.375 0.000 1.038 331 N CA -0.241 53.006 53.050 0.328 0.000 0.934 331 N CB 1.056 39.660 38.487 0.195 0.000 1.175 331 N HN 0.041 nan 8.380 nan 0.000 0.512 332 K N 1.288 121.859 120.400 0.285 0.000 2.489 332 K HA -0.055 4.350 4.320 0.141 0.000 0.278 332 K C 0.227 176.906 176.600 0.132 0.000 1.000 332 K CA 0.300 56.641 56.287 0.090 0.000 1.012 332 K CB 0.436 32.886 32.500 -0.083 0.000 0.903 332 K HN 0.521 nan 8.250 nan 0.000 0.485 333 D N 1.263 121.714 120.400 0.084 0.000 2.706 333 D HA -0.260 4.464 4.640 0.141 0.000 0.230 333 D C -0.301 176.059 176.300 0.100 0.000 1.184 333 D CA 0.721 54.760 54.000 0.065 0.000 0.628 333 D CB -0.503 40.296 40.800 -0.001 0.000 1.019 333 D HN 0.519 nan 8.370 nan 0.000 0.415 334 W N 1.894 123.194 121.300 -0.000 0.000 2.356 334 W HA 0.228 4.964 4.660 0.128 0.000 0.311 334 W C -0.125 176.378 176.519 -0.027 0.000 1.328 334 W CA -0.017 57.319 57.345 -0.015 0.000 1.251 334 W CB 0.767 30.210 29.460 -0.028 0.000 1.280 334 W HN -0.067 nan 8.180 nan 0.000 0.524 335 D N 4.844 125.031 120.400 -0.356 0.000 2.464 335 D HA 0.352 5.076 4.640 0.141 0.000 0.243 335 D C 0.953 177.094 176.300 -0.265 0.000 1.104 335 D CA -0.119 53.771 54.000 -0.183 0.000 0.883 335 D CB 1.384 42.088 40.800 -0.160 0.000 1.050 335 D HN 0.421 nan 8.370 nan 0.000 0.524 336 A N 4.664 127.497 122.820 0.022 0.000 2.024 336 A HA -0.159 4.246 4.320 0.141 0.000 0.220 336 A C 2.018 179.626 177.584 0.041 0.000 1.164 336 A CA 0.989 53.103 52.037 0.128 0.000 0.643 336 A CB -0.189 18.945 19.000 0.223 0.000 0.806 336 A HN 0.443 nan 8.150 nan 0.000 0.451 337 K N -0.447 119.956 120.400 0.004 0.000 2.209 337 K HA -0.068 4.336 4.320 0.141 0.000 0.204 337 K C 1.752 178.340 176.600 -0.020 0.000 1.048 337 K CA 1.420 57.708 56.287 0.002 0.000 0.940 337 K CB -0.209 32.284 32.500 -0.011 0.000 0.729 337 K HN 0.427 nan 8.250 nan 0.000 0.451 338 V N -0.470 119.398 119.914 -0.077 0.000 2.627 338 V HA -0.029 4.175 4.120 0.141 0.000 0.239 338 V C 1.531 177.575 176.094 -0.084 0.000 1.077 338 V CA 1.124 63.362 62.300 -0.103 0.000 1.103 338 V CB 0.332 32.059 31.823 -0.160 0.000 0.802 338 V HN 0.087 nan 8.190 nan 0.000 0.482 339 S N -0.348 115.203 115.700 -0.248 0.000 2.556 339 S HA 0.414 4.969 4.470 0.141 0.000 0.216 339 S C 1.263 175.887 174.600 0.040 0.000 0.970 339 S CA 0.488 58.520 58.200 -0.279 0.000 0.912 339 S CB 0.371 62.888 63.200 -1.137 0.000 0.790 339 S HN 0.837 nan 8.310 nan 0.000 0.504 340 G N 2.127 111.020 108.800 0.155 0.000 2.622 340 G HA2 -0.132 3.913 3.960 0.141 0.000 0.307 340 G HA3 -0.132 3.913 3.960 0.141 0.000 0.307 340 G C 0.870 175.981 174.900 0.353 0.000 1.226 340 G CA 0.135 45.343 45.100 0.179 0.000 0.997 340 G HN 1.500 nan 8.290 nan 0.000 0.551 341 G N -1.542 107.324 108.800 0.110 0.000 2.166 341 G HA2 -0.162 3.883 3.960 0.141 0.000 0.260 341 G HA3 -0.162 3.883 3.960 0.141 0.000 0.260 341 G C 0.539 175.323 174.900 -0.193 0.000 0.986 341 G CA 0.735 45.812 45.100 -0.039 0.000 0.683 341 G HN 1.436 nan 8.290 nan 0.000 0.527 342 I N 0.481 120.999 120.570 -0.087 0.000 2.648 342 I HA 0.168 4.423 4.170 0.141 0.000 0.284 342 I C 0.833 176.832 176.117 -0.196 0.000 1.153 342 I CA -0.533 60.678 61.300 -0.148 0.000 1.426 342 I CB 0.973 38.923 38.000 -0.084 0.000 1.381 342 I HN 0.174 nan 8.210 nan 0.000 0.571 343 L N 8.134 129.215 121.223 -0.236 0.000 2.261 343 L HA 0.329 4.754 4.340 0.141 0.000 0.289 343 L C 0.174 176.918 176.870 -0.209 0.000 1.059 343 L CA -0.043 54.693 54.840 -0.174 0.000 0.816 343 L CB 0.300 42.275 42.059 -0.141 0.000 1.191 343 L HN 0.544 nan 8.230 nan 0.000 0.431 344 R N 5.752 126.117 120.500 -0.225 0.000 2.229 344 R HA 0.618 5.043 4.340 0.141 0.000 0.328 344 R C -1.159 174.823 176.300 -0.530 0.000 1.009 344 R CA -0.439 55.410 56.100 -0.417 0.000 0.864 344 R CB 0.606 30.580 30.300 -0.543 0.000 1.085 344 R HN 0.780 nan 8.270 nan 0.000 0.453 345 I N 4.992 125.229 120.570 -0.556 0.000 2.441 345 I HA 0.296 4.551 4.170 0.141 0.000 0.295 345 I C -0.816 175.000 176.117 -0.501 0.000 0.994 345 I CA -0.831 60.205 61.300 -0.440 0.000 1.144 345 I CB 1.595 39.361 38.000 -0.392 0.000 1.314 345 I HN 0.572 nan 8.210 nan 0.000 0.445 346 F N 5.768 125.727 119.950 0.015 0.000 2.319 346 F HA 0.394 5.007 4.527 0.142 0.000 0.356 346 F C -2.252 173.587 175.800 0.065 0.000 1.100 346 F CA -2.570 55.477 58.000 0.077 0.000 1.220 346 F CB 0.197 39.237 39.000 0.067 0.000 1.506 346 F HN 0.161 nan 8.300 nan 0.000 0.512 347 P HA -0.120 nan 4.420 nan 0.000 0.260 347 P C 0.249 177.652 177.300 0.172 0.000 1.172 347 P CA 0.334 63.526 63.100 0.153 0.000 0.760 347 P CB 0.507 32.271 31.700 0.108 0.000 0.773 348 E N 2.774 123.077 120.200 0.173 0.000 2.452 348 E HA 0.098 4.532 4.350 0.141 0.000 0.261 348 E C 1.305 177.974 176.600 0.115 0.000 0.987 348 E CA 1.003 57.487 56.400 0.141 0.000 0.926 348 E CB -0.284 29.495 29.700 0.132 0.000 0.934 348 E HN 0.758 nan 8.360 nan 0.000 0.452 349 G N 3.574 112.431 108.800 0.094 0.000 2.199 349 G HA2 -0.229 3.816 3.960 0.141 0.000 0.254 349 G HA3 -0.229 3.816 3.960 0.141 0.000 0.254 349 G C -0.178 174.766 174.900 0.072 0.000 0.982 349 G CA 0.534 45.679 45.100 0.075 0.000 0.632 349 G HN 0.475 nan 8.290 nan 0.000 0.529 350 K N -0.094 120.359 120.400 0.088 0.000 2.166 350 K HA 0.842 5.247 4.320 0.141 0.000 0.245 350 K C 0.702 177.354 176.600 0.086 0.000 0.967 350 K CA -0.365 55.966 56.287 0.072 0.000 0.863 350 K CB 1.602 34.140 32.500 0.063 0.000 1.107 350 K HN 0.602 nan 8.250 nan 0.000 0.436 351 A N 0.804 123.657 122.820 0.055 0.000 2.430 351 A HA 0.004 4.409 4.320 0.141 0.000 0.243 351 A C 0.099 177.698 177.584 0.025 0.000 1.254 351 A CA 0.051 52.128 52.037 0.067 0.000 0.914 351 A CB -0.012 19.012 19.000 0.040 0.000 0.998 351 A HN 0.613 nan 8.150 nan 0.000 0.515 352 Q N 0.563 120.344 119.800 -0.032 0.000 2.333 352 Q HA 0.596 5.021 4.340 0.141 0.000 0.267 352 Q C -1.142 174.767 176.000 -0.151 0.000 1.012 352 Q CA -0.751 54.919 55.803 -0.222 0.000 0.824 352 Q CB 1.205 29.814 28.738 -0.216 0.000 1.290 352 Q HN 0.301 nan 8.270 nan 0.000 0.449 353 F N -0.219 119.702 119.950 -0.047 0.000 2.470 353 F HA 0.891 5.502 4.527 0.140 0.000 0.329 353 F C -0.593 175.066 175.800 -0.234 0.000 1.072 353 F CA -1.563 56.308 58.000 -0.215 0.000 0.989 353 F CB 1.069 39.792 39.000 -0.462 0.000 1.193 353 F HN 0.635 nan 8.300 nan 0.000 0.481 354 A N 1.267 124.072 122.820 -0.025 0.000 2.290 354 A HA 0.546 4.950 4.320 0.141 0.000 0.310 354 A C -1.192 176.360 177.584 -0.054 0.000 1.202 354 A CA -0.609 51.393 52.037 -0.057 0.000 0.837 354 A CB 0.195 19.127 19.000 -0.113 0.000 1.139 354 A HN 0.714 nan 8.150 nan 0.000 0.509 355 D N 2.448 122.841 120.400 -0.012 0.000 2.443 355 D HA 0.381 5.105 4.640 0.141 0.000 0.221 355 D C -0.350 175.891 176.300 -0.098 0.000 1.097 355 D CA 0.064 54.033 54.000 -0.051 0.000 0.865 355 D CB 0.794 41.607 40.800 0.022 0.000 1.034 355 D HN 0.254 nan 8.370 nan 0.000 0.511 356 I N 2.246 122.721 120.570 -0.159 0.000 2.304 356 I HA 0.163 4.418 4.170 0.141 0.000 0.291 356 I C 0.892 176.830 176.117 -0.299 0.000 1.018 356 I CA -0.639 60.543 61.300 -0.196 0.000 1.260 356 I CB 0.496 38.382 38.000 -0.191 0.000 1.390 356 I HN 0.140 nan 8.210 nan 0.000 0.475 357 E N 8.286 128.326 120.200 -0.266 0.000 2.338 357 E HA 0.147 4.582 4.350 0.141 0.000 0.272 357 E C -1.830 174.370 176.600 -0.667 0.000 1.029 357 E CA -1.464 54.748 56.400 -0.312 0.000 0.872 357 E CB 0.698 30.339 29.700 -0.098 0.000 1.015 357 E HN 0.358 nan 8.360 nan 0.000 0.417 358 P HA -0.015 nan 4.420 nan 0.000 0.237 358 P C -0.755 176.134 177.300 -0.684 0.000 1.723 358 P CA 0.077 62.339 63.100 -1.397 0.000 0.882 358 P CB -0.431 30.512 31.700 -1.261 0.000 1.810 359 K N 0.285 120.452 120.400 -0.388 0.000 2.326 359 K HA 0.123 4.527 4.320 0.141 0.000 0.275 359 K C -0.208 176.410 176.600 0.031 0.000 1.018 359 K CA -0.765 55.495 56.287 -0.046 0.000 0.962 359 K CB 0.291 32.804 32.500 0.021 0.000 0.953 359 K HN -0.093 nan 8.250 nan 0.000 0.475 360 F N 3.564 123.502 119.950 -0.020 0.000 2.623 360 F HA -0.115 4.426 4.527 0.023 0.000 0.386 360 F C 0.606 176.364 175.800 -0.069 0.000 1.068 360 F CA 1.656 59.629 58.000 -0.045 0.000 1.265 360 F CB 0.065 39.078 39.000 0.021 0.000 1.026 360 F HN 1.068 nan 8.300 nan 0.000 0.568 361 D N 2.319 122.065 120.400 -1.089 0.000 3.079 361 D HA -0.304 4.421 4.640 0.141 0.000 0.214 361 D C 0.261 176.456 176.300 -0.175 0.000 1.145 361 D CA 1.271 54.864 54.000 -0.678 0.000 0.958 361 D CB -0.901 39.588 40.800 -0.517 0.000 1.117 361 D HN 0.800 nan 8.370 nan 0.000 0.416 362 R N 0.277 120.634 120.500 -0.238 0.000 2.308 362 R HA 0.481 4.905 4.340 0.141 0.000 0.305 362 R C -0.692 175.597 176.300 -0.018 0.000 1.053 362 R CA -0.580 55.506 56.100 -0.023 0.000 0.957 362 R CB 0.573 30.895 30.300 0.037 0.000 1.022 362 R HN 0.136 nan 8.270 nan 0.000 0.461 363 L N 5.388 126.599 121.223 -0.020 0.000 2.317 363 L HA 0.502 4.927 4.340 0.141 0.000 0.281 363 L C -1.642 175.063 176.870 -0.275 0.000 1.024 363 L CA -0.796 53.890 54.840 -0.257 0.000 0.810 363 L CB 1.633 43.279 42.059 -0.688 0.000 1.240 363 L HN 0.679 nan 8.230 nan 0.000 0.427 364 L N 4.786 125.771 121.223 -0.397 0.000 2.365 364 L HA 0.711 5.136 4.340 0.141 0.000 0.273 364 L C -1.715 174.867 176.870 -0.479 0.000 1.000 364 L CA -0.033 54.669 54.840 -0.230 0.000 0.819 364 L CB 1.661 43.754 42.059 0.056 0.000 1.284 364 L HN 0.469 nan 8.230 nan 0.000 0.418 365 F N 5.636 125.524 119.950 -0.103 0.000 2.556 365 F HA 0.753 5.368 4.527 0.146 0.000 0.314 365 F C -0.647 175.066 175.800 -0.144 0.000 1.106 365 F CA -0.533 57.325 58.000 -0.238 0.000 0.911 365 F CB 1.909 40.736 39.000 -0.289 0.000 1.190 365 F HN 0.444 nan 8.300 nan 0.000 0.448 366 F N -0.688 119.208 119.950 -0.089 0.000 2.688 366 F HA 0.516 5.126 4.527 0.139 0.000 0.308 366 F C -1.577 174.185 175.800 -0.063 0.000 1.117 366 F CA -2.177 55.703 58.000 -0.200 0.000 0.976 366 F CB 0.580 39.502 39.000 -0.129 0.000 1.291 366 F HN 0.415 nan 8.300 nan 0.000 0.439 367 W N 2.442 123.936 121.300 0.323 0.000 2.343 367 W HA 0.261 5.007 4.660 0.144 0.000 0.337 367 W C 1.038 177.751 176.519 0.322 0.000 1.320 367 W CA -0.247 57.249 57.345 0.252 0.000 1.290 367 W CB 0.750 30.376 29.460 0.276 0.000 1.206 367 W HN 0.698 nan 8.180 nan 0.000 0.565 368 S N 0.982 116.957 115.700 0.458 0.000 2.436 368 S HA -0.156 4.399 4.470 0.141 0.000 0.228 368 S C 0.649 175.489 174.600 0.400 0.000 1.014 368 S CA 0.931 59.376 58.200 0.409 0.000 0.950 368 S CB -0.445 62.946 63.200 0.318 0.000 0.784 368 S HN 0.670 nan 8.310 nan 0.000 0.504 369 D N 1.216 121.826 120.400 0.351 0.000 2.325 369 D HA 0.055 4.779 4.640 0.141 0.000 0.262 369 D C 1.034 177.492 176.300 0.264 0.000 1.263 369 D CA -0.367 53.790 54.000 0.263 0.000 1.020 369 D CB 0.162 41.085 40.800 0.206 0.000 1.117 369 D HN -0.086 nan 8.370 nan 0.000 0.545 370 R N -1.308 119.304 120.500 0.187 0.000 2.249 370 R HA -0.054 4.371 4.340 0.141 0.000 0.230 370 R C 2.258 178.664 176.300 0.178 0.000 1.121 370 R CA 0.845 57.038 56.100 0.156 0.000 0.997 370 R CB -0.234 30.129 30.300 0.105 0.000 0.867 370 R HN 0.371 nan 8.270 nan 0.000 0.465 371 R N 0.158 120.791 120.500 0.222 0.000 2.148 371 R HA -0.009 4.416 4.340 0.141 0.000 0.227 371 R C 0.154 176.618 176.300 0.272 0.000 1.103 371 R CA 0.784 57.030 56.100 0.244 0.000 0.983 371 R CB 0.114 30.597 30.300 0.305 0.000 0.874 371 R HN 0.146 nan 8.270 nan 0.000 0.451 372 N N 0.644 119.532 118.700 0.313 0.000 2.918 372 N HA 0.234 5.059 4.740 0.141 0.000 0.270 372 N C -2.737 172.934 175.510 0.268 0.000 1.536 372 N CA -1.386 51.821 53.050 0.263 0.000 0.877 372 N CB 1.593 40.247 38.487 0.279 0.000 1.190 372 N HN -0.039 nan 8.380 nan 0.000 0.492 373 P HA 0.106 nan 4.420 nan 0.000 0.272 373 P C -0.362 177.058 177.300 0.201 0.000 1.223 373 P CA 0.516 63.681 63.100 0.109 0.000 0.784 373 P CB 0.633 32.380 31.700 0.079 0.000 0.923 374 H N -0.414 118.575 119.070 -0.135 0.000 2.967 374 H HA 0.550 5.191 4.556 0.141 0.000 0.318 374 H C -1.408 173.828 175.328 -0.154 0.000 1.375 374 H CA -0.959 55.010 56.048 -0.132 0.000 1.132 374 H CB 1.499 31.019 29.762 -0.403 0.000 1.848 374 H HN 0.507 nan 8.280 nan 0.000 0.524 375 E N 0.588 120.825 120.200 0.062 0.000 2.383 375 E HA 0.545 4.979 4.350 0.141 0.000 0.275 375 E C -1.499 175.163 176.600 0.104 0.000 0.918 375 E CA -1.217 55.255 56.400 0.119 0.000 0.764 375 E CB 2.999 32.799 29.700 0.167 0.000 1.252 375 E HN 0.247 nan 8.360 nan 0.000 0.449 376 V N 2.519 122.515 119.914 0.137 0.000 2.333 376 V HA 0.139 4.344 4.120 0.141 0.000 0.274 376 V C 0.093 176.135 176.094 -0.088 0.000 1.028 376 V CA -0.587 61.683 62.300 -0.049 0.000 0.851 376 V CB 0.925 32.624 31.823 -0.206 0.000 1.000 376 V HN 0.604 nan 8.190 nan 0.000 0.456 377 Q N 5.317 125.047 119.800 -0.117 0.000 2.421 377 Q HA 0.192 4.616 4.340 0.141 0.000 0.255 377 Q C -2.263 173.630 176.000 -0.179 0.000 1.013 377 Q CA -1.620 54.125 55.803 -0.097 0.000 0.895 377 Q CB 0.363 29.054 28.738 -0.078 0.000 1.271 377 Q HN 0.444 nan 8.270 nan 0.000 0.460 378 P HA -0.144 nan 4.420 nan 0.000 0.257 378 P C -1.399 175.513 177.300 -0.646 0.000 1.153 378 P CA 0.675 63.550 63.100 -0.375 0.000 0.762 378 P CB 0.271 31.776 31.700 -0.325 0.000 0.743 379 A N 4.023 126.563 122.820 -0.467 0.000 2.260 379 A HA 0.361 4.765 4.320 0.141 0.000 0.308 379 A C -0.498 176.895 177.584 -0.318 0.000 1.254 379 A CA -0.306 51.591 52.037 -0.234 0.000 0.874 379 A CB 0.035 19.033 19.000 -0.003 0.000 1.153 379 A HN 0.501 nan 8.150 nan 0.000 0.527 380 Y N 1.257 121.626 120.300 0.115 0.000 2.571 380 Y HA 0.532 5.167 4.550 0.141 0.000 0.275 380 Y C 0.935 176.823 175.900 -0.020 0.000 1.179 380 Y CA 0.252 58.367 58.100 0.024 0.000 1.242 380 Y CB -0.035 38.408 38.460 -0.028 0.000 1.126 380 Y HN 0.815 nan 8.280 nan 0.000 0.524 381 A N -1.141 121.752 122.820 0.122 0.000 2.612 381 A HA 0.590 4.994 4.320 0.141 0.000 0.293 381 A C -0.355 177.371 177.584 0.237 0.000 1.075 381 A CA -0.861 51.215 52.037 0.065 0.000 0.680 381 A CB 0.302 19.170 19.000 -0.220 0.000 1.279 381 A HN -0.012 nan 8.150 nan 0.000 0.411 382 T N 1.690 116.322 114.554 0.130 0.000 2.831 382 T HA 0.258 4.692 4.350 0.141 0.000 0.291 382 T C 0.275 175.028 174.700 0.088 0.000 0.981 382 T CA 0.695 62.787 62.100 -0.012 0.000 1.174 382 T CB -0.267 68.508 68.868 -0.155 0.000 0.929 382 T HN 0.541 nan 8.240 nan 0.000 0.532 383 R N 3.019 123.465 120.500 -0.090 0.000 2.337 383 R HA 0.339 4.763 4.340 0.141 0.000 0.319 383 R C -1.459 174.706 176.300 -0.225 0.000 0.954 383 R CA -0.611 55.374 56.100 -0.191 0.000 0.840 383 R CB 0.555 30.695 30.300 -0.266 0.000 1.164 383 R HN 0.542 nan 8.270 nan 0.000 0.472 384 Y N 2.007 122.324 120.300 0.029 0.000 2.342 384 Y HA 0.647 5.295 4.550 0.164 0.000 0.334 384 Y C 0.200 176.110 175.900 0.017 0.000 1.067 384 Y CA -0.346 57.783 58.100 0.049 0.000 1.128 384 Y CB 2.317 40.805 38.460 0.047 0.000 1.200 384 Y HN 0.681 nan 8.280 nan 0.000 0.464 385 A N 3.723 126.644 122.820 0.168 0.000 2.574 385 A HA 0.788 5.193 4.320 0.141 0.000 0.297 385 A C -1.596 175.933 177.584 -0.091 0.000 1.062 385 A CA -0.661 51.331 52.037 -0.075 0.000 0.686 385 A CB 1.137 20.047 19.000 -0.148 0.000 1.285 385 A HN 0.675 nan 8.150 nan 0.000 0.403 386 I N 2.034 122.493 120.570 -0.184 0.000 2.382 386 I HA 0.378 4.633 4.170 0.141 0.000 0.286 386 I C -0.385 175.541 176.117 -0.318 0.000 1.002 386 I CA -0.229 60.968 61.300 -0.171 0.000 1.135 386 I CB 2.117 40.089 38.000 -0.046 0.000 1.288 386 I HN 0.606 nan 8.210 nan 0.000 0.448 387 T N 5.978 120.281 114.554 -0.418 0.000 2.823 387 T HA 0.588 5.023 4.350 0.141 0.000 0.279 387 T C -0.338 173.986 174.700 -0.627 0.000 0.998 387 T CA -0.553 61.160 62.100 -0.645 0.000 0.994 387 T CB 2.035 70.357 68.868 -0.910 0.000 0.960 387 T HN 0.426 nan 8.240 nan 0.000 0.448 388 V N -0.048 119.473 119.914 -0.655 0.000 2.789 388 V HA 0.728 4.932 4.120 0.141 0.000 0.311 388 V C -1.527 174.203 176.094 -0.607 0.000 1.073 388 V CA -1.058 60.952 62.300 -0.484 0.000 0.921 388 V CB 2.107 33.693 31.823 -0.395 0.000 1.009 388 V HN 0.867 nan 8.190 nan 0.000 0.426 389 W N 2.946 123.987 121.300 -0.431 0.000 2.475 389 W HA 0.591 5.339 4.660 0.148 0.000 0.317 389 W C -1.086 174.925 176.519 -0.846 0.000 1.046 389 W CA -0.747 56.312 57.345 -0.475 0.000 1.215 389 W CB 1.929 31.172 29.460 -0.362 0.000 1.335 389 W HN 0.709 nan 8.180 nan 0.000 0.471 390 Y N 1.908 122.079 120.300 -0.215 0.000 2.301 390 Y HA 0.322 4.955 4.550 0.139 0.000 0.325 390 Y C 0.064 175.796 175.900 -0.281 0.000 1.203 390 Y CA -0.007 57.945 58.100 -0.246 0.000 1.255 390 Y CB 0.860 39.274 38.460 -0.076 0.000 1.232 390 Y HN 0.114 nan 8.280 nan 0.000 0.501 391 F N 0.968 121.011 119.950 0.154 0.000 2.450 391 F HA 0.224 4.837 4.527 0.143 0.000 0.332 391 F C -0.114 175.725 175.800 0.065 0.000 1.093 391 F CA -1.161 56.883 58.000 0.073 0.000 1.003 391 F CB 1.297 40.323 39.000 0.042 0.000 1.151 391 F HN 0.435 nan 8.300 nan 0.000 0.474 392 D N 2.163 122.706 120.400 0.239 0.000 2.295 392 D HA 0.409 5.133 4.640 0.141 0.000 0.248 392 D C 0.798 177.201 176.300 0.172 0.000 1.154 392 D CA -0.100 54.016 54.000 0.193 0.000 0.857 392 D CB 1.693 42.632 40.800 0.232 0.000 1.117 392 D HN 0.604 nan 8.370 nan 0.000 0.468 393 A N 4.339 127.247 122.820 0.146 0.000 1.873 393 A HA -0.345 4.060 4.320 0.141 0.000 0.219 393 A C 1.754 179.373 177.584 0.058 0.000 1.269 393 A CA 2.288 54.379 52.037 0.090 0.000 0.671 393 A CB -0.920 18.126 19.000 0.076 0.000 0.842 393 A HN 0.769 nan 8.150 nan 0.000 0.460 394 D N -1.050 119.390 120.400 0.067 0.000 2.103 394 D HA -0.178 4.546 4.640 0.141 0.000 0.190 394 D C 1.937 178.264 176.300 0.046 0.000 0.997 394 D CA 1.616 55.645 54.000 0.048 0.000 0.833 394 D CB -0.596 40.235 40.800 0.051 0.000 0.961 394 D HN 0.764 nan 8.370 nan 0.000 0.447 395 E N 0.127 120.375 120.200 0.079 0.000 2.160 395 E HA -0.245 4.189 4.350 0.141 0.000 0.195 395 E C 2.063 178.687 176.600 0.039 0.000 0.991 395 E CA 0.855 57.301 56.400 0.076 0.000 0.810 395 E CB 0.163 29.937 29.700 0.124 0.000 0.742 395 E HN -0.079 nan 8.360 nan 0.000 0.466 396 R N 0.728 121.235 120.500 0.012 0.000 2.062 396 R HA -0.005 4.420 4.340 0.141 0.000 0.229 396 R C 2.099 178.315 176.300 -0.140 0.000 1.128 396 R CA 1.788 57.816 56.100 -0.121 0.000 0.960 396 R CB -0.993 29.186 30.300 -0.202 0.000 0.855 396 R HN 0.203 nan 8.270 nan 0.000 0.432 397 A N 0.302 123.072 122.820 -0.083 0.000 1.917 397 A HA -0.118 4.286 4.320 0.141 0.000 0.219 397 A C 2.326 179.878 177.584 -0.054 0.000 1.182 397 A CA 2.099 54.091 52.037 -0.076 0.000 0.633 397 A CB -1.075 17.902 19.000 -0.038 0.000 0.819 397 A HN 0.490 nan 8.150 nan 0.000 0.448 398 A N -0.780 122.028 122.820 -0.020 0.000 2.067 398 A HA 0.359 4.764 4.320 0.141 0.000 0.217 398 A C 2.376 179.976 177.584 0.027 0.000 1.156 398 A CA 1.529 53.568 52.037 0.004 0.000 0.683 398 A CB -0.707 18.303 19.000 0.018 0.000 0.808 398 A HN 0.929 nan 8.150 nan 0.000 0.455 399 A N 0.445 123.280 122.820 0.026 0.000 1.855 399 A HA -0.124 4.280 4.320 0.141 0.000 0.215 399 A C 2.087 179.776 177.584 0.174 0.000 1.191 399 A CA 1.755 53.871 52.037 0.131 0.000 0.613 399 A CB -0.442 18.621 19.000 0.105 0.000 0.829 399 A HN 0.485 nan 8.150 nan 0.000 0.442 400 K N -0.619 119.702 120.400 -0.132 0.000 2.032 400 K HA -0.107 4.298 4.320 0.141 0.000 0.209 400 K C 1.914 178.470 176.600 -0.073 0.000 1.048 400 K CA 1.411 57.526 56.287 -0.286 0.000 0.927 400 K CB -0.556 31.753 32.500 -0.318 0.000 0.712 400 K HN 0.270 nan 8.250 nan 0.000 0.441 401 V N 2.133 122.027 119.914 -0.033 0.000 2.343 401 V HA -0.276 3.928 4.120 0.141 0.000 0.247 401 V C 2.302 178.420 176.094 0.039 0.000 1.051 401 V CA 1.923 64.220 62.300 -0.005 0.000 1.036 401 V CB -0.258 31.559 31.823 -0.010 0.000 0.654 401 V HN 0.329 nan 8.190 nan 0.000 0.451 402 K N -1.823 118.619 120.400 0.071 0.000 2.217 402 K HA -0.188 4.217 4.320 0.141 0.000 0.202 402 K C 2.053 178.716 176.600 0.104 0.000 1.051 402 K CA 1.622 57.951 56.287 0.070 0.000 0.952 402 K CB -0.403 32.130 32.500 0.056 0.000 0.736 402 K HN 0.551 nan 8.250 nan 0.000 0.453 403 Y N 1.777 122.048 120.300 -0.048 0.000 2.145 403 Y HA -0.186 4.448 4.550 0.140 0.000 0.286 403 Y C 2.111 177.985 175.900 -0.044 0.000 1.145 403 Y CA 1.577 59.646 58.100 -0.050 0.000 1.148 403 Y CB -0.235 38.184 38.460 -0.069 0.000 0.981 403 Y HN -0.027 nan 8.280 nan 0.000 0.507 404 L N -0.856 120.450 121.223 0.139 0.000 2.042 404 L HA -0.189 4.235 4.340 0.141 0.000 0.210 404 L C 0.959 177.851 176.870 0.035 0.000 1.076 404 L CA 1.218 56.093 54.840 0.058 0.000 0.749 404 L CB -1.300 40.771 42.059 0.019 0.000 0.893 404 L HN 0.139 nan 8.230 nan 0.000 0.432 405 T N -0.891 113.681 114.554 0.031 0.000 2.902 405 T HA 0.583 5.018 4.350 0.141 0.000 0.280 405 T C 0.160 174.863 174.700 0.004 0.000 0.992 405 T CA -0.325 61.783 62.100 0.013 0.000 1.015 405 T CB 1.754 70.627 68.868 0.008 0.000 1.044 405 T HN 0.224 nan 8.240 nan 0.000 0.520 406 G N 0.184 108.982 108.800 -0.003 0.000 2.609 406 G HA2 0.579 4.623 3.960 0.141 0.000 0.308 406 G HA3 0.579 4.623 3.960 0.141 0.000 0.308 406 G C -1.445 173.450 174.900 -0.009 0.000 1.369 406 G CA -0.554 44.540 45.100 -0.011 0.000 0.958 406 G HN 0.757 nan 8.290 nan 0.000 0.499 407 E N 1.326 121.520 120.200 -0.011 0.000 2.293 407 E HA 0.667 5.101 4.350 0.141 0.000 0.270 407 E C -0.723 175.871 176.600 -0.009 0.000 0.879 407 E CA -0.801 55.594 56.400 -0.008 0.000 0.756 407 E CB 2.143 31.839 29.700 -0.006 0.000 1.208 407 E HN 0.456 nan 8.360 nan 0.000 0.428 408 K N 0.000 120.395 120.400 -0.008 0.000 2.780 408 K HA 0.000 4.405 4.320 0.141 0.000 0.191 408 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 408 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 408 K HN 0.000 nan 8.250 nan 0.000 0.543