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 2b13_1_A DATA FIRST_RESID 185 DATA SEQUENCE HAKDASWLTS RKQLQPYGQY HGGGAHYGVD YAMPENSPVY SLTDGTVVQA DATA SEQUENCE GWSNYGGGNQ VTIKEANSNN YQWYMHNNRL TVSAGDKVKA GDQIAYSGST DATA SEQUENCE GNSTAPHVHF QRMSGGIGNQ YAVDPTSYLQ S 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 185 H HA 0.000 nan 4.556 nan 0.000 0.296 185 H C 0.000 174.859 175.328 -0.782 0.000 0.993 185 H CA 0.000 55.766 56.048 -0.470 0.000 1.023 185 H CB 0.000 29.613 29.762 -0.249 0.000 1.292 186 A N 3.000 124.870 122.820 -1.584 0.000 2.483 186 A HA 0.323 4.646 4.320 0.006 0.000 0.238 186 A C -0.202 177.266 177.584 -0.192 0.000 1.070 186 A CA 0.153 51.708 52.037 -0.804 0.000 0.770 186 A CB 0.184 18.748 19.000 -0.726 0.000 1.008 186 A HN 0.500 nan 8.150 nan 0.000 0.497 187 K N 0.948 121.313 120.400 -0.058 0.000 2.292 187 K HA 0.334 4.657 4.320 0.006 0.000 0.257 187 K C -0.914 175.710 176.600 0.039 0.000 0.940 187 K CA -0.652 55.641 56.287 0.011 0.000 0.811 187 K CB 1.427 33.947 32.500 0.033 0.000 1.120 187 K HN 0.763 nan 8.250 nan 0.000 0.428 188 D N 2.119 122.533 120.400 0.023 0.000 2.735 188 D HA -0.212 4.432 4.640 0.006 0.000 0.235 188 D C 0.031 176.401 176.300 0.116 0.000 1.175 188 D CA 0.909 54.938 54.000 0.048 0.000 0.683 188 D CB -0.602 40.217 40.800 0.030 0.000 1.008 188 D HN 0.704 nan 8.370 nan 0.000 0.416 189 A N 0.306 123.106 122.820 -0.033 0.000 2.308 189 A HA 0.186 4.509 4.320 0.006 0.000 0.217 189 A C 2.189 179.503 177.584 -0.449 0.000 1.216 189 A CA 0.921 52.806 52.037 -0.253 0.000 0.864 189 A CB -0.135 18.679 19.000 -0.311 0.000 0.902 189 A HN 0.596 nan 8.150 nan 0.000 0.499 190 S N 0.683 116.270 115.700 -0.189 0.000 2.387 190 S HA -0.256 4.218 4.470 0.006 0.000 0.230 190 S C 1.942 176.436 174.600 -0.175 0.000 1.035 190 S CA 1.399 59.502 58.200 -0.162 0.000 1.014 190 S CB -1.151 62.026 63.200 -0.037 0.000 0.836 190 S HN 0.921 nan 8.310 nan 0.000 0.466 191 W N 1.267 122.546 121.300 -0.036 0.000 2.331 191 W HA -0.076 4.590 4.660 0.010 0.000 0.291 191 W C 1.685 178.184 176.519 -0.033 0.000 1.214 191 W CA 0.780 58.135 57.345 0.016 0.000 1.228 191 W CB -0.969 28.574 29.460 0.138 0.000 1.135 191 W HN 0.418 nan 8.180 nan 0.000 0.537 192 L N 2.303 122.821 121.223 -1.175 0.000 2.262 192 L HA 0.045 4.389 4.340 0.006 0.000 0.197 192 L C 2.850 179.079 176.870 -1.068 0.000 1.073 192 L CA 3.019 57.120 54.840 -1.231 0.000 0.800 192 L CB -1.014 39.969 42.059 -1.793 0.000 0.987 192 L HN 0.006 nan 8.230 nan 0.000 0.470 193 T N -3.174 110.836 114.554 -0.907 0.000 3.055 193 T HA -0.064 4.289 4.350 0.006 0.000 0.265 193 T C 1.778 176.272 174.700 -0.343 0.000 1.111 193 T CA 0.901 62.556 62.100 -0.741 0.000 1.118 193 T CB -0.733 67.880 68.868 -0.426 0.000 0.909 193 T HN 0.444 nan 8.240 nan 0.000 0.501 194 S N 0.499 116.047 115.700 -0.253 0.000 2.562 194 S HA 0.172 4.645 4.470 0.006 0.000 0.221 194 S C 1.051 175.641 174.600 -0.018 0.000 0.975 194 S CA -0.629 57.519 58.200 -0.087 0.000 0.918 194 S CB -0.261 62.908 63.200 -0.053 0.000 0.772 194 S HN 0.266 nan 8.310 nan 0.000 0.531 195 R N 2.751 123.228 120.500 -0.038 0.000 2.637 195 R HA 0.272 4.615 4.340 0.006 0.000 0.269 195 R C 0.224 176.663 176.300 0.232 0.000 1.089 195 R CA -0.377 55.784 56.100 0.102 0.000 1.177 195 R CB 0.284 30.657 30.300 0.121 0.000 1.091 195 R HN 0.606 nan 8.270 nan 0.000 0.540 196 K N 0.730 121.245 120.400 0.191 0.000 2.412 196 K HA 0.025 4.348 4.320 0.006 0.000 0.281 196 K C -0.166 176.532 176.600 0.164 0.000 1.027 196 K CA -0.061 56.318 56.287 0.153 0.000 0.989 196 K CB 0.662 33.217 32.500 0.092 0.000 0.935 196 K HN 0.377 nan 8.250 nan 0.000 0.475 197 Q N 4.135 123.965 119.800 0.051 0.000 2.344 197 Q HA 0.047 4.390 4.340 0.006 0.000 0.253 197 Q C 0.391 176.324 176.000 -0.112 0.000 1.050 197 Q CA -0.219 55.476 55.803 -0.180 0.000 0.912 197 Q CB 0.659 29.255 28.738 -0.237 0.000 1.258 197 Q HN 0.864 nan 8.270 nan 0.000 0.443 198 L N 2.892 124.050 121.223 -0.108 0.000 2.072 198 L HA -0.022 4.321 4.340 0.006 0.000 0.205 198 L C 0.532 177.328 176.870 -0.123 0.000 1.079 198 L CA 1.196 55.980 54.840 -0.094 0.000 0.752 198 L CB 0.280 42.274 42.059 -0.109 0.000 0.906 198 L HN 0.686 nan 8.230 nan 0.000 0.436 199 Q N -0.004 119.718 119.800 -0.130 0.000 2.280 199 Q HA 0.307 4.651 4.340 0.006 0.000 0.259 199 Q C -2.629 173.353 176.000 -0.030 0.000 0.964 199 Q CA -1.764 53.968 55.803 -0.119 0.000 0.844 199 Q CB 2.608 31.215 28.738 -0.220 0.000 1.334 199 Q HN -0.128 nan 8.270 nan 0.000 0.423 200 P HA 0.003 nan 4.420 nan 0.000 0.274 200 P C -1.049 176.329 177.300 0.131 0.000 1.246 200 P CA -0.244 62.869 63.100 0.021 0.000 0.795 200 P CB 0.534 32.233 31.700 -0.002 0.000 1.006 201 Y N 0.881 121.148 120.300 -0.055 0.000 2.632 201 Y HA 0.369 4.919 4.550 0.001 0.000 0.329 201 Y C 0.862 176.695 175.900 -0.111 0.000 1.174 201 Y CA 2.096 60.120 58.100 -0.127 0.000 1.469 201 Y CB -0.382 37.994 38.460 -0.140 0.000 1.242 201 Y HN 0.855 nan 8.280 nan 0.000 0.540 202 G N 4.515 112.934 108.800 -0.635 0.000 2.339 202 G HA2 -0.033 3.931 3.960 0.006 0.000 0.275 202 G HA3 -0.033 3.931 3.960 0.006 0.000 0.275 202 G C -1.669 172.933 174.900 -0.497 0.000 1.323 202 G CA -1.076 43.727 45.100 -0.495 0.000 0.927 202 G HN 0.701 nan 8.290 nan 0.000 0.486 203 Q N -0.210 119.405 119.800 -0.309 0.000 2.267 203 Q HA 0.526 4.870 4.340 0.006 0.000 0.255 203 Q C -0.676 175.227 176.000 -0.162 0.000 0.923 203 Q CA -0.531 55.120 55.803 -0.254 0.000 0.925 203 Q CB 0.541 29.209 28.738 -0.116 0.000 1.195 203 Q HN 0.435 nan 8.270 nan 0.000 0.417 204 Y N 2.061 122.304 120.300 -0.094 0.000 2.578 204 Y HA -0.035 4.520 4.550 0.008 0.000 0.339 204 Y C 0.435 176.363 175.900 0.046 0.000 1.231 204 Y CA 0.039 58.090 58.100 -0.082 0.000 1.461 204 Y CB 0.274 38.683 38.460 -0.084 0.000 1.323 204 Y HN 0.553 nan 8.280 nan 0.000 0.590 205 H N 1.405 120.542 119.070 0.112 0.000 3.070 205 H HA 0.201 4.759 4.556 0.003 0.000 0.313 205 H C 1.299 176.649 175.328 0.036 0.000 0.997 205 H CA 0.569 56.643 56.048 0.044 0.000 1.438 205 H CB 0.014 29.787 29.762 0.018 0.000 1.455 205 H HN 0.848 nan 8.280 nan 0.000 0.575 206 G N 1.437 110.315 108.800 0.129 0.000 2.284 206 G HA2 -0.057 3.906 3.960 0.006 0.000 0.230 206 G HA3 -0.057 3.906 3.960 0.006 0.000 0.230 206 G C 0.572 175.506 174.900 0.058 0.000 1.021 206 G CA 0.180 45.320 45.100 0.066 0.000 0.619 206 G HN 1.495 nan 8.290 nan 0.000 0.510 207 G N -1.624 107.229 108.800 0.089 0.000 2.334 207 G HA2 0.622 4.586 3.960 0.006 0.000 0.566 207 G HA3 0.622 4.586 3.960 0.006 0.000 0.566 207 G C 0.764 175.744 174.900 0.132 0.000 1.413 207 G CA 1.263 46.408 45.100 0.075 0.000 0.993 207 G HN 2.602 nan 8.290 nan 0.000 0.642 208 G N -1.366 107.495 108.800 0.103 0.000 2.712 208 G HA2 0.547 4.510 3.960 0.006 0.000 0.686 208 G HA3 0.547 4.510 3.960 0.006 0.000 0.686 208 G C 0.039 174.955 174.900 0.025 0.000 1.321 208 G CA 0.769 45.962 45.100 0.156 0.000 0.813 208 G HN 2.649 nan 8.290 nan 0.000 0.599 209 A N 0.905 123.607 122.820 -0.196 0.000 2.365 209 A HA 0.806 5.130 4.320 0.006 0.000 0.318 209 A C -0.258 176.739 177.584 -0.977 0.000 1.091 209 A CA -0.207 51.405 52.037 -0.708 0.000 0.763 209 A CB 1.361 19.811 19.000 -0.917 0.000 1.248 209 A HN 1.403 nan 8.150 nan 0.000 0.442 210 H N 2.141 120.472 119.070 -1.232 0.000 2.556 210 H HA 0.351 4.909 4.556 0.004 0.000 0.310 210 H C -0.837 174.102 175.328 -0.649 0.000 1.057 210 H CA -0.152 55.387 56.048 -0.848 0.000 1.264 210 H CB 0.590 29.877 29.762 -0.793 0.000 1.404 210 H HN 0.733 nan 8.280 nan 0.000 0.462 211 Y N 3.009 123.113 120.300 -0.327 0.000 2.466 211 Y HA 0.227 4.781 4.550 0.007 0.000 0.272 211 Y C 1.310 177.171 175.900 -0.065 0.000 1.169 211 Y CA 0.411 58.394 58.100 -0.195 0.000 1.285 211 Y CB 1.058 39.499 38.460 -0.032 0.000 1.078 211 Y HN 0.640 nan 8.280 nan 0.000 0.523 212 G N -0.951 107.678 108.800 -0.286 0.000 3.021 212 G HA2 0.505 4.469 3.960 0.006 0.000 0.290 212 G HA3 0.505 4.469 3.960 0.006 0.000 0.290 212 G C -1.749 172.856 174.900 -0.492 0.000 1.291 212 G CA -0.607 44.234 45.100 -0.432 0.000 0.834 212 G HN -0.180 nan 8.290 nan 0.000 0.564 213 V N 0.317 120.048 119.914 -0.305 0.000 2.555 213 V HA 0.601 4.725 4.120 0.006 0.000 0.302 213 V C -1.447 174.644 176.094 -0.006 0.000 1.038 213 V CA -0.840 61.405 62.300 -0.092 0.000 0.887 213 V CB 1.872 33.666 31.823 -0.047 0.000 0.991 213 V HN 0.606 nan 8.190 nan 0.000 0.434 214 D N 5.459 125.911 120.400 0.086 0.000 2.280 214 D HA 0.396 5.040 4.640 0.006 0.000 0.236 214 D C -1.236 175.046 176.300 -0.029 0.000 1.082 214 D CA 0.418 54.547 54.000 0.216 0.000 0.834 214 D CB 1.289 42.193 40.800 0.173 0.000 1.100 214 D HN 0.515 nan 8.370 nan 0.000 0.486 215 Y N 0.611 121.055 120.300 0.240 0.000 2.335 215 Y HA 0.474 5.027 4.550 0.004 0.000 0.338 215 Y C 0.632 176.659 175.900 0.211 0.000 0.977 215 Y CA -1.128 57.067 58.100 0.158 0.000 1.114 215 Y CB 1.600 40.113 38.460 0.089 0.000 1.182 215 Y HN 0.383 nan 8.280 nan 0.000 0.463 216 A N 4.706 127.702 122.820 0.292 0.000 2.511 216 A HA 0.462 4.786 4.320 0.006 0.000 0.242 216 A C -0.281 177.452 177.584 0.249 0.000 1.069 216 A CA -0.009 52.174 52.037 0.244 0.000 0.763 216 A CB -0.056 19.038 19.000 0.157 0.000 1.001 216 A HN 0.834 nan 8.150 nan 0.000 0.498 217 M N 3.846 123.588 119.600 0.238 0.000 2.322 217 M HA 0.496 4.979 4.480 0.006 0.000 0.285 217 M C -2.885 173.519 176.300 0.173 0.000 1.119 217 M CA -1.544 53.884 55.300 0.213 0.000 0.953 217 M CB 2.237 34.992 32.600 0.259 0.000 1.701 217 M HN 0.304 nan 8.290 nan 0.000 0.479 218 P HA 0.042 nan 4.420 nan 0.000 0.265 218 P C -1.079 176.294 177.300 0.121 0.000 1.193 218 P CA 0.273 63.444 63.100 0.119 0.000 0.765 218 P CB 0.348 32.110 31.700 0.104 0.000 0.823 219 E N 2.927 123.190 120.200 0.106 0.000 2.442 219 E HA -0.079 4.274 4.350 0.006 0.000 0.262 219 E C 0.387 177.049 176.600 0.102 0.000 1.004 219 E CA 0.361 56.822 56.400 0.102 0.000 0.928 219 E CB -0.115 29.633 29.700 0.080 0.000 0.937 219 E HN 0.434 nan 8.360 nan 0.000 0.446 220 N N 0.634 119.409 118.700 0.124 0.000 2.829 220 N HA -0.147 4.597 4.740 0.006 0.000 0.250 220 N C -1.009 174.615 175.510 0.189 0.000 1.090 220 N CA 0.775 53.929 53.050 0.174 0.000 0.781 220 N CB -1.348 37.192 38.487 0.089 0.000 1.124 220 N HN 0.227 nan 8.380 nan 0.000 0.559 221 S N 1.601 117.376 115.700 0.124 0.000 2.564 221 S HA 0.293 4.766 4.470 0.006 0.000 0.278 221 S C -1.903 172.648 174.600 -0.081 0.000 1.333 221 S CA -0.651 57.586 58.200 0.063 0.000 1.048 221 S CB 1.125 64.389 63.200 0.108 0.000 0.900 221 S HN 0.100 nan 8.310 nan 0.000 0.505 222 P HA 0.132 nan 4.420 nan 0.000 0.268 222 P C -1.026 175.704 177.300 -0.951 0.000 1.204 222 P CA -0.145 62.538 63.100 -0.696 0.000 0.768 222 P CB 0.363 31.581 31.700 -0.802 0.000 0.842 223 V N 5.305 124.639 119.914 -0.967 0.000 2.384 223 V HA 0.305 4.428 4.120 0.006 0.000 0.287 223 V C -0.346 175.080 176.094 -1.114 0.000 1.020 223 V CA -0.404 61.347 62.300 -0.915 0.000 0.850 223 V CB 0.523 32.175 31.823 -0.285 0.000 0.987 223 V HN 0.386 nan 8.190 nan 0.000 0.436 224 Y N 1.550 121.192 120.300 -1.097 0.000 2.487 224 Y HA 0.493 5.046 4.550 0.005 0.000 0.337 224 Y C 0.824 176.586 175.900 -0.231 0.000 1.076 224 Y CA -0.740 56.981 58.100 -0.632 0.000 1.115 224 Y CB 1.780 39.789 38.460 -0.751 0.000 1.235 224 Y HN 0.548 nan 8.280 nan 0.000 0.468 225 S N 1.970 117.674 115.700 0.007 0.000 2.533 225 S HA 0.133 4.607 4.470 0.006 0.000 0.282 225 S C 0.855 175.635 174.600 0.301 0.000 1.304 225 S CA -0.397 57.868 58.200 0.109 0.000 1.063 225 S CB 0.051 63.300 63.200 0.082 0.000 0.881 225 S HN 0.729 nan 8.310 nan 0.000 0.493 226 L N 3.826 125.330 121.223 0.469 0.000 2.610 226 L HA 0.145 4.489 4.340 0.006 0.000 0.232 226 L C 1.270 178.313 176.870 0.288 0.000 1.149 226 L CA 0.310 55.374 54.840 0.372 0.000 0.872 226 L CB -0.260 42.006 42.059 0.344 0.000 0.992 226 L HN 0.606 nan 8.230 nan 0.000 0.447 227 T N -1.605 113.117 114.554 0.279 0.000 2.883 227 T HA 0.261 4.615 4.350 0.006 0.000 0.301 227 T C -1.171 173.615 174.700 0.143 0.000 1.158 227 T CA -0.828 61.404 62.100 0.220 0.000 1.007 227 T CB 1.661 70.690 68.868 0.269 0.000 1.186 227 T HN -0.152 nan 8.240 nan 0.000 0.499 228 D N 1.075 121.536 120.400 0.101 0.000 2.372 228 D HA 0.604 5.247 4.640 0.006 0.000 0.243 228 D C 0.686 177.022 176.300 0.061 0.000 1.121 228 D CA 0.738 54.778 54.000 0.067 0.000 0.898 228 D CB 1.296 42.124 40.800 0.045 0.000 1.202 228 D HN 0.950 nan 8.370 nan 0.000 0.428 229 G N -0.072 108.755 108.800 0.045 0.000 2.344 229 G HA2 0.329 4.292 3.960 0.006 0.000 0.282 229 G HA3 0.329 4.292 3.960 0.006 0.000 0.282 229 G C -1.406 173.513 174.900 0.032 0.000 1.281 229 G CA -0.649 44.468 45.100 0.030 0.000 0.877 229 G HN 0.400 nan 8.290 nan 0.000 0.494 230 T N 0.304 114.876 114.554 0.030 0.000 2.848 230 T HA 0.553 4.907 4.350 0.006 0.000 0.285 230 T C -0.075 174.668 174.700 0.072 0.000 0.995 230 T CA -0.329 61.797 62.100 0.043 0.000 0.970 230 T CB 1.821 70.708 68.868 0.033 0.000 0.976 230 T HN 0.684 nan 8.240 nan 0.000 0.441 231 V N 4.394 124.352 119.914 0.073 0.000 2.479 231 V HA 0.095 4.218 4.120 0.006 0.000 0.281 231 V C 1.429 177.582 176.094 0.099 0.000 1.031 231 V CA 0.167 62.523 62.300 0.092 0.000 1.038 231 V CB 0.759 32.621 31.823 0.065 0.000 0.981 231 V HN 0.878 nan 8.190 nan 0.000 0.478 232 V N 1.144 121.139 119.914 0.135 0.000 3.645 232 V HA 0.388 4.511 4.120 0.006 0.000 0.275 232 V C 0.289 176.445 176.094 0.102 0.000 1.356 232 V CA 0.337 62.714 62.300 0.127 0.000 1.051 232 V CB 0.375 32.307 31.823 0.182 0.000 0.828 232 V HN 0.782 nan 8.190 nan 0.000 0.441 233 Q N 0.900 120.764 119.800 0.107 0.000 2.320 233 Q HA 0.723 5.067 4.340 0.006 0.000 0.272 233 Q C -1.974 174.066 176.000 0.066 0.000 1.023 233 Q CA 0.226 56.074 55.803 0.074 0.000 0.855 233 Q CB 2.439 31.218 28.738 0.069 0.000 1.367 233 Q HN 0.616 nan 8.270 nan 0.000 0.406 234 A N 1.944 124.790 122.820 0.043 0.000 2.547 234 A HA 0.825 5.148 4.320 0.006 0.000 0.279 234 A C -0.482 177.122 177.584 0.033 0.000 1.088 234 A CA 0.325 52.384 52.037 0.037 0.000 0.796 234 A CB 0.965 19.988 19.000 0.040 0.000 1.308 234 A HN 1.062 nan 8.150 nan 0.000 0.415 235 G N 0.867 109.683 108.800 0.027 0.000 2.344 235 G HA2 0.333 4.296 3.960 0.006 0.000 0.282 235 G HA3 0.333 4.296 3.960 0.006 0.000 0.282 235 G C -1.258 173.687 174.900 0.076 0.000 1.281 235 G CA -0.492 44.648 45.100 0.068 0.000 0.877 235 G HN 1.169 nan 8.290 nan 0.000 0.494 236 W N 1.978 123.232 121.300 -0.077 0.000 2.253 236 W HA 0.553 5.218 4.660 0.007 0.000 0.322 236 W C 0.369 176.798 176.519 -0.149 0.000 1.342 236 W CA 0.543 57.827 57.345 -0.101 0.000 1.218 236 W CB 1.424 30.834 29.460 -0.083 0.000 1.205 236 W HN 0.607 nan 8.180 nan 0.000 0.551 237 S N 4.401 119.648 115.700 -0.755 0.000 2.554 237 S HA 0.156 4.630 4.470 0.006 0.000 0.278 237 S C 0.469 174.625 174.600 -0.741 0.000 1.242 237 S CA -0.493 57.309 58.200 -0.662 0.000 1.051 237 S CB 0.920 63.710 63.200 -0.683 0.000 0.986 237 S HN 0.561 nan 8.310 nan 0.000 0.502 238 N N 2.433 120.774 118.700 -0.598 0.000 2.322 238 N HA 0.140 4.883 4.740 0.006 0.000 0.194 238 N C -0.774 174.419 175.510 -0.528 0.000 1.126 238 N CA 0.331 53.088 53.050 -0.488 0.000 0.845 238 N CB 0.044 38.248 38.487 -0.471 0.000 0.976 238 N HN 0.679 nan 8.380 nan 0.000 0.475 239 Y N -1.033 119.165 120.300 -0.170 0.000 2.720 239 Y HA 0.413 4.967 4.550 0.006 0.000 0.277 239 Y C 1.573 177.401 175.900 -0.121 0.000 1.144 239 Y CA -0.546 57.486 58.100 -0.112 0.000 1.221 239 Y CB 0.329 38.726 38.460 -0.105 0.000 1.163 239 Y HN 0.014 nan 8.280 nan 0.000 0.537 240 G N -0.435 108.317 108.800 -0.080 0.000 2.194 240 G HA2 -0.275 3.688 3.960 0.006 0.000 0.236 240 G HA3 -0.275 3.688 3.960 0.006 0.000 0.236 240 G C 1.366 176.193 174.900 -0.122 0.000 0.987 240 G CA 0.098 45.169 45.100 -0.048 0.000 0.635 240 G HN 0.649 nan 8.290 nan 0.000 0.520 241 G N 0.317 108.899 108.800 -0.364 0.000 2.848 241 G HA2 0.495 4.458 3.960 0.006 0.000 0.208 241 G HA3 0.495 4.458 3.960 0.006 0.000 0.208 241 G C 1.729 176.199 174.900 -0.718 0.000 1.152 241 G CA 1.583 46.308 45.100 -0.626 0.000 0.789 241 G HN 2.053 nan 8.290 nan 0.000 0.531 242 G N 0.717 108.997 108.800 -0.867 0.000 2.564 242 G HA2 -0.310 3.653 3.960 0.006 0.000 0.273 242 G HA3 -0.310 3.653 3.960 0.006 0.000 0.273 242 G C -0.025 174.354 174.900 -0.869 0.000 1.242 242 G CA -0.145 44.280 45.100 -1.125 0.000 0.951 242 G HN 0.451 nan 8.290 nan 0.000 0.564 243 N N 1.903 120.433 118.700 -0.284 0.000 2.431 243 N HA 0.291 5.034 4.740 0.006 0.000 0.265 243 N C 0.238 175.663 175.510 -0.141 0.000 1.184 243 N CA 0.516 53.528 53.050 -0.063 0.000 0.943 243 N CB 1.333 39.889 38.487 0.114 0.000 1.080 243 N HN 0.757 nan 8.380 nan 0.000 0.477 244 Q N 1.615 121.314 119.800 -0.169 0.000 2.375 244 Q HA 0.517 4.860 4.340 0.006 0.000 0.271 244 Q C -1.624 174.348 176.000 -0.046 0.000 1.074 244 Q CA -0.773 54.919 55.803 -0.185 0.000 0.808 244 Q CB 1.669 30.158 28.738 -0.414 0.000 1.327 244 Q HN 0.233 nan 8.270 nan 0.000 0.441 245 V N 2.430 122.388 119.914 0.072 0.000 2.495 245 V HA 0.512 4.635 4.120 0.006 0.000 0.298 245 V C -0.592 175.681 176.094 0.298 0.000 1.031 245 V CA -0.552 61.836 62.300 0.146 0.000 0.871 245 V CB 2.006 33.895 31.823 0.111 0.000 0.988 245 V HN 0.872 nan 8.190 nan 0.000 0.432 246 T N 6.004 120.718 114.554 0.266 0.000 2.792 246 T HA 0.694 5.048 4.350 0.006 0.000 0.280 246 T C -0.444 174.440 174.700 0.307 0.000 0.990 246 T CA -0.166 62.150 62.100 0.361 0.000 0.960 246 T CB 1.051 70.116 68.868 0.328 0.000 0.939 246 T HN 0.392 nan 8.240 nan 0.000 0.439 247 I N 2.601 123.371 120.570 0.335 0.000 2.465 247 I HA 0.409 4.582 4.170 0.006 0.000 0.291 247 I C 0.139 176.357 176.117 0.168 0.000 1.014 247 I CA -0.975 60.471 61.300 0.243 0.000 1.093 247 I CB 2.071 40.226 38.000 0.258 0.000 1.267 247 I HN 0.352 nan 8.210 nan 0.000 0.431 248 K N 6.411 126.842 120.400 0.053 0.000 2.312 248 K HA 0.233 4.556 4.320 0.006 0.000 0.287 248 K C -0.302 176.181 176.600 -0.195 0.000 1.062 248 K CA -0.363 55.740 56.287 -0.307 0.000 0.934 248 K CB 0.659 32.991 32.500 -0.281 0.000 1.027 248 K HN 0.513 nan 8.250 nan 0.000 0.478 249 E N 2.235 122.291 120.200 -0.239 0.000 2.384 249 E HA 0.060 4.414 4.350 0.006 0.000 0.266 249 E C -0.226 176.319 176.600 -0.093 0.000 1.012 249 E CA -0.452 55.890 56.400 -0.096 0.000 0.901 249 E CB 0.846 30.502 29.700 -0.074 0.000 0.967 249 E HN 0.654 nan 8.360 nan 0.000 0.435 250 A N 4.278 127.081 122.820 -0.028 0.000 2.565 250 A HA -0.079 4.244 4.320 0.006 0.000 0.237 250 A C 0.398 177.964 177.584 -0.030 0.000 1.053 250 A CA -0.169 51.854 52.037 -0.023 0.000 0.755 250 A CB -0.061 18.942 19.000 0.005 0.000 0.980 250 A HN 0.861 nan 8.150 nan 0.000 0.506 251 N N -0.556 118.124 118.700 -0.034 0.000 2.735 251 N HA -0.185 4.558 4.740 0.006 0.000 0.248 251 N C -0.026 175.460 175.510 -0.040 0.000 1.083 251 N CA 1.480 54.513 53.050 -0.028 0.000 0.703 251 N CB -1.750 36.731 38.487 -0.011 0.000 1.005 251 N HN 1.488 nan 8.380 nan 0.000 0.550 252 S N -1.662 113.993 115.700 -0.075 0.000 2.643 252 S HA 0.498 4.972 4.470 0.006 0.000 0.270 252 S C -0.189 174.322 174.600 -0.148 0.000 1.166 252 S CA -0.918 57.227 58.200 -0.091 0.000 0.815 252 S CB 1.165 64.309 63.200 -0.093 0.000 1.139 252 S HN 0.139 nan 8.310 nan 0.000 0.472 253 N N 0.057 118.684 118.700 -0.121 0.000 2.321 253 N HA 0.282 5.025 4.740 0.006 0.000 0.242 253 N C -0.940 174.482 175.510 -0.147 0.000 1.141 253 N CA -0.327 52.656 53.050 -0.112 0.000 0.864 253 N CB 0.059 38.547 38.487 0.003 0.000 1.100 253 N HN 0.499 nan 8.380 nan 0.000 0.510 254 N N 0.137 118.681 118.700 -0.259 0.000 2.498 254 N HA 0.309 5.052 4.740 0.006 0.000 0.287 254 N C -1.324 173.915 175.510 -0.451 0.000 1.097 254 N CA -0.187 52.732 53.050 -0.218 0.000 0.973 254 N CB 0.947 39.335 38.487 -0.165 0.000 1.153 254 N HN 0.076 nan 8.380 nan 0.000 0.472 255 Y N -0.056 120.144 120.300 -0.166 0.000 2.545 255 Y HA 0.373 4.926 4.550 0.005 0.000 0.348 255 Y C -0.462 175.300 175.900 -0.230 0.000 1.002 255 Y CA -0.920 57.092 58.100 -0.146 0.000 1.039 255 Y CB 1.923 40.289 38.460 -0.155 0.000 1.271 255 Y HN 0.362 nan 8.280 nan 0.000 0.467 256 Q N 1.794 121.601 119.800 0.010 0.000 2.359 256 Q HA 0.524 4.867 4.340 0.006 0.000 0.274 256 Q C -1.744 174.282 176.000 0.044 0.000 1.074 256 Q CA -1.022 54.664 55.803 -0.195 0.000 0.810 256 Q CB 2.643 31.293 28.738 -0.148 0.000 1.342 256 Q HN 0.637 nan 8.270 nan 0.000 0.427 257 W N 0.894 122.017 121.300 -0.296 0.000 2.882 257 W HA 0.719 5.384 4.660 0.008 0.000 0.345 257 W C -2.095 174.302 176.519 -0.203 0.000 1.125 257 W CA -1.684 55.613 57.345 -0.079 0.000 1.167 257 W CB 0.503 29.964 29.460 0.001 0.000 1.431 257 W HN 0.588 nan 8.180 nan 0.000 0.543 258 Y N 2.655 123.209 120.300 0.423 0.000 2.332 258 Y HA 0.546 5.100 4.550 0.007 0.000 0.326 258 Y C 0.185 176.144 175.900 0.098 0.000 0.978 258 Y CA -1.047 57.258 58.100 0.341 0.000 1.205 258 Y CB 1.722 40.378 38.460 0.328 0.000 1.131 258 Y HN 0.173 nan 8.280 nan 0.000 0.462 259 M N 2.515 122.195 119.600 0.133 0.000 2.654 259 M HA 0.398 4.881 4.480 0.006 0.000 0.310 259 M C -0.200 175.936 176.300 -0.274 0.000 1.211 259 M CA -0.433 54.684 55.300 -0.305 0.000 0.947 259 M CB 0.903 33.058 32.600 -0.743 0.000 1.647 259 M HN 0.774 nan 8.290 nan 0.000 0.481 260 H N -1.699 117.303 119.070 -0.113 0.000 3.049 260 H HA -0.136 4.423 4.556 0.005 0.000 0.250 260 H C -0.783 174.528 175.328 -0.029 0.000 1.219 260 H CA 0.120 56.097 56.048 -0.117 0.000 1.117 260 H CB -2.183 27.448 29.762 -0.218 0.000 1.251 260 H HN 0.683 nan 8.280 nan 0.000 0.338 261 N N 1.785 120.524 118.700 0.065 0.000 2.444 261 N HA 0.051 4.795 4.740 0.006 0.000 0.255 261 N C 1.200 176.780 175.510 0.117 0.000 1.255 261 N CA -0.222 52.889 53.050 0.103 0.000 0.933 261 N CB 0.835 39.377 38.487 0.090 0.000 1.143 261 N HN 0.235 nan 8.380 nan 0.000 0.453 262 N N 1.207 119.982 118.700 0.126 0.000 2.226 262 N HA 0.088 4.832 4.740 0.006 0.000 0.250 262 N C 0.226 175.802 175.510 0.109 0.000 1.276 262 N CA 0.246 53.358 53.050 0.104 0.000 0.924 262 N CB -0.107 38.415 38.487 0.058 0.000 1.162 262 N HN 0.347 nan 8.380 nan 0.000 0.416 263 R N 0.514 121.063 120.500 0.082 0.000 2.643 263 R HA 0.253 4.596 4.340 0.006 0.000 0.270 263 R C -0.147 176.275 176.300 0.203 0.000 1.061 263 R CA -0.028 56.139 56.100 0.110 0.000 1.107 263 R CB 0.253 30.561 30.300 0.014 0.000 0.999 263 R HN 0.321 nan 8.270 nan 0.000 0.460 264 L N 0.977 122.279 121.223 0.131 0.000 2.360 264 L HA 0.345 4.689 4.340 0.006 0.000 0.271 264 L C 1.216 178.133 176.870 0.078 0.000 1.057 264 L CA -0.441 54.451 54.840 0.086 0.000 0.803 264 L CB 1.800 43.892 42.059 0.054 0.000 1.207 264 L HN 0.799 nan 8.230 nan 0.000 0.445 265 T N -1.962 112.600 114.554 0.013 0.000 3.145 265 T HA 0.376 4.729 4.350 0.006 0.000 0.281 265 T C -0.136 174.553 174.700 -0.018 0.000 1.003 265 T CA -0.259 61.837 62.100 -0.005 0.000 0.901 265 T CB -0.167 68.651 68.868 -0.084 0.000 1.112 265 T HN 0.378 nan 8.240 nan 0.000 0.535 266 V N -2.854 117.054 119.914 -0.009 0.000 3.159 266 V HA 0.932 5.055 4.120 0.006 0.000 0.308 266 V C -0.921 175.181 176.094 0.015 0.000 1.190 266 V CA -0.987 61.311 62.300 -0.002 0.000 1.037 266 V CB 1.809 33.626 31.823 -0.011 0.000 1.060 266 V HN 0.150 nan 8.190 nan 0.000 0.437 267 S N 0.553 116.265 115.700 0.019 0.000 2.599 267 S HA 0.856 5.330 4.470 0.006 0.000 0.294 267 S C 0.130 174.749 174.600 0.032 0.000 1.094 267 S CA -0.133 58.082 58.200 0.026 0.000 0.931 267 S CB 1.697 64.910 63.200 0.022 0.000 1.093 267 S HN 1.726 nan 8.310 nan 0.000 0.488 268 A N 0.653 123.495 122.820 0.037 0.000 2.580 268 A HA 0.458 4.781 4.320 0.006 0.000 0.244 268 A C 1.484 179.090 177.584 0.037 0.000 1.045 268 A CA 0.836 52.899 52.037 0.043 0.000 0.761 268 A CB -1.209 17.816 19.000 0.041 0.000 0.962 268 A HN 1.899 nan 8.150 nan 0.000 0.512 269 G N 2.176 111.001 108.800 0.042 0.000 2.232 269 G HA2 -0.183 3.781 3.960 0.006 0.000 0.226 269 G HA3 -0.183 3.781 3.960 0.006 0.000 0.226 269 G C -0.037 174.881 174.900 0.030 0.000 0.996 269 G CA 0.227 45.347 45.100 0.035 0.000 0.626 269 G HN 0.818 nan 8.290 nan 0.000 0.509 270 D N 1.877 122.295 120.400 0.029 0.000 2.414 270 D HA 0.424 5.068 4.640 0.006 0.000 0.242 270 D C 0.619 176.935 176.300 0.025 0.000 1.129 270 D CA 0.316 54.330 54.000 0.023 0.000 0.885 270 D CB 0.732 41.543 40.800 0.018 0.000 1.198 270 D HN 0.184 nan 8.370 nan 0.000 0.437 271 K N 1.132 121.544 120.400 0.020 0.000 2.201 271 K HA 0.379 4.703 4.320 0.006 0.000 0.278 271 K C -0.223 176.388 176.600 0.018 0.000 1.027 271 K CA -0.688 55.611 56.287 0.020 0.000 0.909 271 K CB 1.482 33.991 32.500 0.015 0.000 1.062 271 K HN 0.291 nan 8.250 nan 0.000 0.465 272 V N -0.391 119.538 119.914 0.024 0.000 2.769 272 V HA 0.559 4.683 4.120 0.006 0.000 0.312 272 V C -0.421 175.690 176.094 0.028 0.000 1.061 272 V CA -1.146 61.168 62.300 0.023 0.000 0.931 272 V CB 1.964 33.804 31.823 0.028 0.000 1.010 272 V HN 0.439 nan 8.190 nan 0.000 0.433 273 K N 2.291 122.704 120.400 0.021 0.000 2.123 273 K HA 0.744 5.068 4.320 0.006 0.000 0.259 273 K C 0.255 176.875 176.600 0.034 0.000 0.960 273 K CA -0.191 56.110 56.287 0.024 0.000 0.872 273 K CB 1.895 34.400 32.500 0.009 0.000 1.079 273 K HN 1.195 nan 8.250 nan 0.000 0.440 274 A N 0.529 123.377 122.820 0.048 0.000 2.584 274 A HA 0.348 4.671 4.320 0.006 0.000 0.239 274 A C 1.251 178.847 177.584 0.019 0.000 1.043 274 A CA 1.396 53.471 52.037 0.063 0.000 0.756 274 A CB -0.776 18.265 19.000 0.068 0.000 0.963 274 A HN 0.942 nan 8.150 nan 0.000 0.511 275 G N 2.056 110.866 108.800 0.017 0.000 2.213 275 G HA2 -0.187 3.776 3.960 0.006 0.000 0.236 275 G HA3 -0.187 3.776 3.960 0.006 0.000 0.236 275 G C -0.056 174.797 174.900 -0.078 0.000 0.991 275 G CA 0.271 45.307 45.100 -0.106 0.000 0.629 275 G HN 0.844 nan 8.290 nan 0.000 0.517 276 D N 1.042 121.444 120.400 0.005 0.000 2.414 276 D HA 0.383 5.026 4.640 0.006 0.000 0.242 276 D C 0.718 177.054 176.300 0.060 0.000 1.129 276 D CA 0.141 54.155 54.000 0.023 0.000 0.885 276 D CB 0.739 41.537 40.800 -0.002 0.000 1.198 276 D HN 0.492 nan 8.370 nan 0.000 0.437 277 Q N 1.698 121.511 119.800 0.022 0.000 2.297 277 Q HA 0.170 4.513 4.340 0.006 0.000 0.267 277 Q C 0.815 176.687 176.000 -0.214 0.000 1.006 277 Q CA -0.034 55.658 55.803 -0.185 0.000 0.896 277 Q CB 0.496 29.063 28.738 -0.285 0.000 1.186 277 Q HN 0.636 nan 8.270 nan 0.000 0.392 278 I N 0.238 120.631 120.570 -0.295 0.000 4.187 278 I HA 0.603 4.777 4.170 0.006 0.000 0.326 278 I C 0.175 176.168 176.117 -0.206 0.000 1.302 278 I CA -0.240 60.926 61.300 -0.223 0.000 1.196 278 I CB 0.782 38.631 38.000 -0.251 0.000 1.095 278 I HN 0.438 nan 8.210 nan 0.000 0.411 279 A N 0.136 122.779 122.820 -0.294 0.000 2.540 279 A HA 0.694 5.017 4.320 0.006 0.000 0.291 279 A C -2.169 175.231 177.584 -0.305 0.000 1.083 279 A CA -0.465 51.464 52.037 -0.179 0.000 0.650 279 A CB 0.484 19.450 19.000 -0.057 0.000 1.292 279 A HN 0.184 nan 8.150 nan 0.000 0.435 280 Y N 1.299 121.537 120.300 -0.103 0.000 2.341 280 Y HA 0.507 5.061 4.550 0.006 0.000 0.337 280 Y C 1.232 177.119 175.900 -0.021 0.000 1.014 280 Y CA 0.101 58.151 58.100 -0.083 0.000 1.111 280 Y CB 1.950 40.381 38.460 -0.049 0.000 1.194 280 Y HN 0.804 nan 8.280 nan 0.000 0.462 281 S N 1.471 117.258 115.700 0.144 0.000 2.589 281 S HA 0.777 5.251 4.470 0.006 0.000 0.265 281 S C 0.336 175.023 174.600 0.145 0.000 1.342 281 S CA 0.139 58.429 58.200 0.150 0.000 1.005 281 S CB 1.301 64.603 63.200 0.171 0.000 0.909 281 S HN 0.983 nan 8.310 nan 0.000 0.555 282 G N -0.622 108.259 108.800 0.135 0.000 2.772 282 G HA2 0.540 4.503 3.960 0.006 0.000 0.284 282 G HA3 0.540 4.503 3.960 0.006 0.000 0.284 282 G C -0.670 174.294 174.900 0.106 0.000 1.217 282 G CA -0.160 45.010 45.100 0.117 0.000 0.831 282 G HN 0.908 nan 8.290 nan 0.000 0.523 283 S N 0.315 116.075 115.700 0.100 0.000 2.901 283 S HA 0.368 4.841 4.470 0.006 0.000 0.248 283 S C 0.462 175.120 174.600 0.096 0.000 1.021 283 S CA 0.342 58.587 58.200 0.075 0.000 1.090 283 S CB -0.744 62.505 63.200 0.082 0.000 1.039 283 S HN 1.087 nan 8.310 nan 0.000 0.514 284 T N -0.490 114.153 114.554 0.148 0.000 2.899 284 T HA 0.666 5.020 4.350 0.006 0.000 0.295 284 T C 1.143 175.954 174.700 0.184 0.000 1.033 284 T CA 0.387 62.603 62.100 0.194 0.000 1.084 284 T CB 0.908 69.922 68.868 0.244 0.000 0.979 284 T HN 0.929 nan 8.240 nan 0.000 0.532 285 G N 2.143 111.053 108.800 0.184 0.000 2.512 285 G HA2 -0.263 3.701 3.960 0.006 0.000 0.254 285 G HA3 -0.263 3.701 3.960 0.006 0.000 0.254 285 G C -0.087 174.884 174.900 0.119 0.000 1.199 285 G CA -0.045 45.108 45.100 0.089 0.000 0.941 285 G HN 1.057 nan 8.290 nan 0.000 0.569 286 N N 1.238 120.001 118.700 0.104 0.000 2.663 286 N HA 0.494 5.238 4.740 0.006 0.000 0.250 286 N C -0.490 175.016 175.510 -0.007 0.000 1.129 286 N CA 0.967 54.059 53.050 0.069 0.000 0.995 286 N CB 0.265 38.801 38.487 0.082 0.000 1.324 286 N HN 0.874 nan 8.380 nan 0.000 0.512 287 S N 0.782 116.463 115.700 -0.032 0.000 2.540 287 S HA 0.440 4.913 4.470 0.006 0.000 0.275 287 S C 0.567 175.168 174.600 0.002 0.000 1.123 287 S CA -0.589 57.574 58.200 -0.062 0.000 0.907 287 S CB 0.770 63.872 63.200 -0.163 0.000 1.081 287 S HN 0.455 nan 8.310 nan 0.000 0.476 288 T N 0.651 115.205 114.554 -0.001 0.000 3.044 288 T HA 0.666 5.020 4.350 0.006 0.000 0.260 288 T C 0.237 174.948 174.700 0.018 0.000 1.019 288 T CA 0.266 62.367 62.100 0.001 0.000 0.921 288 T CB 0.335 69.190 68.868 -0.023 0.000 1.053 288 T HN 1.030 nan 8.240 nan 0.000 0.533 289 A N 1.574 124.427 122.820 0.055 0.000 2.547 289 A HA 0.722 5.045 4.320 0.006 0.000 0.297 289 A C -3.319 174.391 177.584 0.210 0.000 1.056 289 A CA -1.790 50.300 52.037 0.088 0.000 0.688 289 A CB 1.126 20.146 19.000 0.033 0.000 1.282 289 A HN 0.021 nan 8.150 nan 0.000 0.400 290 P HA 0.285 nan 4.420 nan 0.000 0.262 290 P C -0.766 176.707 177.300 0.289 0.000 1.199 290 P CA 0.970 64.184 63.100 0.190 0.000 0.763 290 P CB 0.077 31.860 31.700 0.138 0.000 0.790 291 H N 0.334 119.496 119.070 0.153 0.000 3.024 291 H HA 0.363 4.922 4.556 0.006 0.000 0.324 291 H C -1.822 173.694 175.328 0.313 0.000 1.347 291 H CA -0.961 55.216 56.048 0.214 0.000 1.182 291 H CB 0.183 30.053 29.762 0.180 0.000 1.889 291 H HN -0.004 nan 8.280 nan 0.000 0.528 292 V N 2.104 122.230 119.914 0.354 0.000 2.394 292 V HA 0.146 4.270 4.120 0.006 0.000 0.282 292 V C -0.033 176.381 176.094 0.533 0.000 1.031 292 V CA -0.450 62.080 62.300 0.383 0.000 0.881 292 V CB 0.675 32.774 31.823 0.461 0.000 0.982 292 V HN 0.875 nan 8.190 nan 0.000 0.451 293 H N 4.904 124.218 119.070 0.407 0.000 2.594 293 H HA 0.473 5.033 4.556 0.007 0.000 0.304 293 H C -1.133 174.423 175.328 0.381 0.000 1.068 293 H CA -0.495 55.832 56.048 0.466 0.000 1.308 293 H CB 0.755 30.807 29.762 0.483 0.000 1.409 293 H HN 0.541 nan 8.280 nan 0.000 0.460 294 F N 4.806 124.785 119.950 0.048 0.000 2.436 294 F HA 0.350 4.879 4.527 0.003 0.000 0.340 294 F C -0.868 174.820 175.800 -0.188 0.000 1.113 294 F CA -0.496 57.466 58.000 -0.063 0.000 1.022 294 F CB 1.390 40.348 39.000 -0.071 0.000 1.128 294 F HN 0.657 nan 8.300 nan 0.000 0.466 295 Q N 6.101 125.258 119.800 -1.071 0.000 2.331 295 Q HA 0.429 4.772 4.340 0.006 0.000 0.272 295 Q C -1.605 173.680 176.000 -1.192 0.000 1.062 295 Q CA -0.973 54.301 55.803 -0.881 0.000 0.806 295 Q CB 1.816 30.212 28.738 -0.570 0.000 1.312 295 Q HN 0.857 nan 8.270 nan 0.000 0.431 296 R N 3.686 123.689 120.500 -0.828 0.000 2.562 296 R HA 0.648 4.991 4.340 0.006 0.000 0.298 296 R C -1.343 174.703 176.300 -0.424 0.000 0.961 296 R CA -0.369 55.352 56.100 -0.631 0.000 0.881 296 R CB 1.244 31.229 30.300 -0.525 0.000 1.159 296 R HN 0.693 nan 8.270 nan 0.000 0.450 297 M N 1.513 120.915 119.600 -0.329 0.000 2.464 297 M HA 0.351 4.834 4.480 0.006 0.000 0.308 297 M C -0.944 175.315 176.300 -0.068 0.000 1.127 297 M CA -0.540 54.649 55.300 -0.184 0.000 0.913 297 M CB 2.718 35.177 32.600 -0.235 0.000 1.689 297 M HN 0.414 nan 8.290 nan 0.000 0.445 298 S N 1.069 116.771 115.700 0.004 0.000 2.530 298 S HA 0.712 5.186 4.470 0.006 0.000 0.322 298 S C 0.640 175.296 174.600 0.093 0.000 1.085 298 S CA 0.118 58.333 58.200 0.026 0.000 1.096 298 S CB 1.399 64.603 63.200 0.007 0.000 0.988 298 S HN 1.096 nan 8.310 nan 0.000 0.466 299 G N 2.227 111.051 108.800 0.041 0.000 2.232 299 G HA2 0.035 3.998 3.960 0.006 0.000 0.226 299 G HA3 0.035 3.998 3.960 0.006 0.000 0.226 299 G C 0.303 175.008 174.900 -0.324 0.000 0.996 299 G CA -0.020 45.075 45.100 -0.009 0.000 0.626 299 G HN 1.325 nan 8.290 nan 0.000 0.509 300 G N -1.110 107.294 108.800 -0.660 0.000 2.441 300 G HA2 0.569 4.532 3.960 0.006 0.000 0.294 300 G HA3 0.569 4.532 3.960 0.006 0.000 0.294 300 G C -1.448 172.803 174.900 -1.082 0.000 1.393 300 G CA -0.414 43.879 45.100 -1.345 0.000 0.796 300 G HN 0.754 nan 8.290 nan 0.000 0.494 301 I N 1.118 121.140 120.570 -0.913 0.000 2.336 301 I HA 0.671 4.845 4.170 0.006 0.000 0.292 301 I C 0.746 176.801 176.117 -0.104 0.000 0.991 301 I CA 0.386 61.390 61.300 -0.494 0.000 1.227 301 I CB 1.321 39.069 38.000 -0.420 0.000 1.366 301 I HN 1.301 nan 8.210 nan 0.000 0.466 302 G N 4.465 113.165 108.800 -0.167 0.000 2.355 302 G HA2 -0.163 3.800 3.960 0.006 0.000 0.619 302 G HA3 -0.163 3.800 3.960 0.006 0.000 0.619 302 G C -0.059 174.670 174.900 -0.284 0.000 1.337 302 G CA -0.754 44.290 45.100 -0.094 0.000 0.993 302 G HN 0.466 nan 8.290 nan 0.000 0.599 303 N N -0.252 118.240 118.700 -0.346 0.000 2.149 303 N HA -0.117 4.627 4.740 0.006 0.000 0.188 303 N C 2.165 177.309 175.510 -0.609 0.000 1.019 303 N CA 1.552 54.164 53.050 -0.730 0.000 0.857 303 N CB -0.077 37.670 38.487 -1.233 0.000 0.997 303 N HN 0.531 nan 8.380 nan 0.000 0.426 304 Q N -0.413 119.123 119.800 -0.440 0.000 2.364 304 Q HA -0.062 4.281 4.340 0.006 0.000 0.209 304 Q C 0.656 176.332 176.000 -0.541 0.000 0.977 304 Q CA 0.881 56.414 55.803 -0.451 0.000 0.885 304 Q CB -0.111 28.328 28.738 -0.498 0.000 0.941 304 Q HN 0.607 nan 8.270 nan 0.000 0.464 305 Y N -0.880 119.305 120.300 -0.193 0.000 2.467 305 Y HA 0.380 4.933 4.550 0.005 0.000 0.250 305 Y C 0.811 176.619 175.900 -0.152 0.000 1.155 305 Y CA -0.398 57.612 58.100 -0.150 0.000 1.249 305 Y CB 0.256 38.617 38.460 -0.165 0.000 1.146 305 Y HN -0.116 nan 8.280 nan 0.000 0.524 306 A N 1.321 124.107 122.820 -0.057 0.000 2.462 306 A HA 0.492 4.815 4.320 0.006 0.000 0.243 306 A C 0.117 177.726 177.584 0.042 0.000 1.076 306 A CA -0.062 51.957 52.037 -0.029 0.000 0.773 306 A CB -0.036 19.025 19.000 0.101 0.000 1.010 306 A HN 0.221 nan 8.150 nan 0.000 0.493 307 V N -0.134 119.734 119.914 -0.076 0.000 3.001 307 V HA 0.556 4.679 4.120 0.006 0.000 0.314 307 V C -0.249 175.505 176.094 -0.566 0.000 1.099 307 V CA -1.143 61.057 62.300 -0.167 0.000 0.989 307 V CB 1.779 33.519 31.823 -0.139 0.000 1.040 307 V HN 0.810 nan 8.190 nan 0.000 0.434 308 D N 4.104 124.024 120.400 -0.800 0.000 2.472 308 D HA 0.192 4.836 4.640 0.006 0.000 0.248 308 D C -1.434 174.526 176.300 -0.567 0.000 1.174 308 D CA -1.253 52.009 54.000 -1.230 0.000 0.883 308 D CB 1.760 42.202 40.800 -0.596 0.000 1.149 308 D HN 0.615 nan 8.370 nan 0.000 0.488 309 P HA 0.018 nan 4.420 nan 0.000 0.255 309 P C 1.029 178.328 177.300 -0.001 0.000 1.248 309 P CA 0.067 63.102 63.100 -0.108 0.000 0.807 309 P CB 0.389 32.119 31.700 0.050 0.000 1.150 310 T N 0.869 115.382 114.554 -0.068 0.000 2.652 310 T HA -0.153 4.201 4.350 0.006 0.000 0.267 310 T C 2.066 176.772 174.700 0.010 0.000 1.039 310 T CA 2.525 64.619 62.100 -0.009 0.000 1.153 310 T CB -0.745 68.112 68.868 -0.018 0.000 0.863 310 T HN 0.360 nan 8.240 nan 0.000 0.428 311 S N 0.607 116.315 115.700 0.014 0.000 2.402 311 S HA -0.122 4.352 4.470 0.006 0.000 0.229 311 S C 1.923 176.541 174.600 0.030 0.000 1.021 311 S CA 0.783 59.011 58.200 0.047 0.000 0.974 311 S CB -0.878 62.354 63.200 0.053 0.000 0.800 311 S HN 0.596 nan 8.310 nan 0.000 0.484 312 Y N 2.044 122.260 120.300 -0.139 0.000 2.224 312 Y HA 0.103 4.654 4.550 0.003 0.000 0.289 312 Y C 1.901 177.427 175.900 -0.624 0.000 1.146 312 Y CA 1.423 59.332 58.100 -0.319 0.000 1.182 312 Y CB -0.220 38.153 38.460 -0.146 0.000 0.983 312 Y HN 0.231 nan 8.280 nan 0.000 0.524 313 L N -0.088 120.977 121.223 -0.263 0.000 2.307 313 L HA -0.020 4.324 4.340 0.006 0.000 0.211 313 L C 0.992 177.732 176.870 -0.217 0.000 1.099 313 L CA 0.241 54.901 54.840 -0.299 0.000 0.816 313 L CB -0.271 41.715 42.059 -0.121 0.000 0.952 313 L HN 0.104 nan 8.230 nan 0.000 0.455 314 Q N 0.735 120.491 119.800 -0.074 0.000 2.289 314 Q HA 0.049 4.393 4.340 0.006 0.000 0.273 314 Q C 0.340 176.431 176.000 0.153 0.000 1.029 314 Q CA -0.013 55.818 55.803 0.047 0.000 0.896 314 Q CB 1.042 29.822 28.738 0.069 0.000 1.182 314 Q HN 0.101 nan 8.270 nan 0.000 0.385 315 S N 0.000 115.736 115.700 0.060 0.000 2.498 315 S HA 0.000 4.473 4.470 0.006 0.000 0.327 315 S CA 0.000 58.218 58.200 0.029 0.000 1.107 315 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517