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_B 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 0.000 175.066 175.328 -0.436 0.000 0.993 185 H CA 0.000 55.914 56.048 -0.223 0.000 1.023 185 H CB 0.000 29.646 29.762 -0.194 0.000 1.292 186 A N 1.129 123.450 122.820 -0.832 0.000 2.483 186 A HA 0.186 4.504 4.320 -0.003 0.000 0.238 186 A C 0.990 178.482 177.584 -0.154 0.000 1.070 186 A CA 0.035 51.744 52.037 -0.547 0.000 0.770 186 A CB 0.179 18.829 19.000 -0.582 0.000 1.008 186 A HN 0.787 nan 8.150 nan 0.000 0.497 187 K N -0.243 120.100 120.400 -0.096 0.000 2.057 187 K HA -0.118 4.200 4.320 -0.003 0.000 0.207 187 K C -0.254 176.344 176.600 -0.003 0.000 1.049 187 K CA 1.840 58.107 56.287 -0.034 0.000 0.931 187 K CB 0.073 32.556 32.500 -0.029 0.000 0.714 187 K HN 0.806 nan 8.250 nan 0.000 0.440 188 D N -1.821 118.569 120.400 -0.016 0.000 2.312 188 D HA 0.193 4.831 4.640 -0.003 0.000 0.229 188 D C -0.930 175.377 176.300 0.011 0.000 1.337 188 D CA -0.236 53.758 54.000 -0.011 0.000 0.964 188 D CB 1.124 41.921 40.800 -0.004 0.000 1.456 188 D HN 0.025 nan 8.370 nan 0.000 0.547 189 A N 2.331 125.097 122.820 -0.090 0.000 2.337 189 A HA 0.181 4.499 4.320 -0.003 0.000 0.227 189 A C 1.826 179.228 177.584 -0.303 0.000 1.259 189 A CA 0.628 52.539 52.037 -0.210 0.000 0.870 189 A CB -0.282 18.523 19.000 -0.325 0.000 0.927 189 A HN 0.516 nan 8.150 nan 0.000 0.497 190 S N 0.266 115.892 115.700 -0.124 0.000 2.399 190 S HA -0.206 4.262 4.470 -0.003 0.000 0.231 190 S C 1.879 176.422 174.600 -0.095 0.000 1.022 190 S CA 1.018 59.146 58.200 -0.119 0.000 0.983 190 S CB -0.949 62.228 63.200 -0.038 0.000 0.803 190 S HN 0.925 nan 8.310 nan 0.000 0.480 191 W N 1.227 122.489 121.300 -0.063 0.000 2.350 191 W HA -0.054 4.604 4.660 -0.004 0.000 0.289 191 W C 1.521 178.013 176.519 -0.045 0.000 1.215 191 W CA 0.473 57.825 57.345 0.012 0.000 1.236 191 W CB -0.890 28.670 29.460 0.167 0.000 1.130 191 W HN 0.355 nan 8.180 nan 0.000 0.541 192 L N 2.382 122.930 121.223 -1.124 0.000 2.130 192 L HA -0.024 4.314 4.340 -0.003 0.000 0.200 192 L C 3.021 179.213 176.870 -1.129 0.000 1.075 192 L CA 3.217 57.265 54.840 -1.320 0.000 0.768 192 L CB -1.167 39.850 42.059 -1.736 0.000 0.933 192 L HN 0.072 nan 8.230 nan 0.000 0.451 193 T N -3.352 110.693 114.554 -0.849 0.000 3.035 193 T HA -0.096 4.252 4.350 -0.003 0.000 0.268 193 T C 1.837 176.401 174.700 -0.225 0.000 1.109 193 T CA 0.984 62.743 62.100 -0.568 0.000 1.119 193 T CB -0.778 67.901 68.868 -0.314 0.000 0.900 193 T HN 0.429 nan 8.240 nan 0.000 0.503 194 S N 0.444 116.034 115.700 -0.183 0.000 2.555 194 S HA 0.134 4.601 4.470 -0.003 0.000 0.230 194 S C 1.018 175.620 174.600 0.004 0.000 0.978 194 S CA -0.422 57.746 58.200 -0.053 0.000 0.934 194 S CB -0.320 62.867 63.200 -0.023 0.000 0.766 194 S HN 0.538 nan 8.310 nan 0.000 0.533 195 R N 0.728 121.228 120.500 -0.001 0.000 2.700 195 R HA 0.516 4.854 4.340 -0.003 0.000 0.253 195 R C -0.465 175.983 176.300 0.247 0.000 1.091 195 R CA -1.011 55.160 56.100 0.118 0.000 1.104 195 R CB 0.416 30.791 30.300 0.125 0.000 1.202 195 R HN 0.040 nan 8.270 nan 0.000 0.532 196 K N 1.628 122.153 120.400 0.208 0.000 2.416 196 K HA -0.060 4.258 4.320 -0.003 0.000 0.283 196 K C -0.557 176.137 176.600 0.157 0.000 1.037 196 K CA 0.429 56.814 56.287 0.163 0.000 0.995 196 K CB 0.620 33.178 32.500 0.096 0.000 0.938 196 K HN 0.372 nan 8.250 nan 0.000 0.475 197 Q N 5.395 125.207 119.800 0.020 0.000 2.344 197 Q HA 0.077 4.415 4.340 -0.003 0.000 0.253 197 Q C 0.132 176.062 176.000 -0.117 0.000 1.050 197 Q CA -0.078 55.529 55.803 -0.327 0.000 0.912 197 Q CB 0.490 29.022 28.738 -0.343 0.000 1.258 197 Q HN 0.834 nan 8.270 nan 0.000 0.443 198 L N 2.162 123.320 121.223 -0.109 0.000 2.131 198 L HA -0.009 4.329 4.340 -0.003 0.000 0.206 198 L C 0.556 177.472 176.870 0.076 0.000 1.087 198 L CA 0.791 55.623 54.840 -0.013 0.000 0.767 198 L CB 0.092 42.117 42.059 -0.056 0.000 0.917 198 L HN 0.590 nan 8.230 nan 0.000 0.441 199 Q N -0.392 119.416 119.800 0.013 0.000 2.309 199 Q HA 0.411 4.749 4.340 -0.003 0.000 0.273 199 Q C -2.558 173.452 176.000 0.016 0.000 1.040 199 Q CA -1.716 54.098 55.803 0.017 0.000 0.834 199 Q CB 2.748 31.497 28.738 0.018 0.000 1.345 199 Q HN -0.139 nan 8.270 nan 0.000 0.414 200 P HA 0.186 nan 4.420 nan 0.000 0.280 200 P C -0.770 176.572 177.300 0.070 0.000 1.272 200 P CA -0.556 62.529 63.100 -0.024 0.000 0.819 200 P CB 0.784 32.418 31.700 -0.110 0.000 1.122 201 Y N 0.352 120.594 120.300 -0.097 0.000 2.480 201 Y HA 0.321 4.869 4.550 -0.004 0.000 0.338 201 Y C 1.651 177.451 175.900 -0.166 0.000 1.220 201 Y CA 2.315 60.309 58.100 -0.177 0.000 1.430 201 Y CB -0.116 38.266 38.460 -0.130 0.000 1.311 201 Y HN 0.884 nan 8.280 nan 0.000 0.575 202 G N 3.219 111.399 108.800 -1.032 0.000 3.922 202 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.208 202 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.208 202 G C -0.309 174.262 174.900 -0.548 0.000 1.491 202 G CA 0.144 44.753 45.100 -0.818 0.000 1.017 202 G HN 0.650 nan 8.290 nan 0.000 0.603 203 Q N 0.033 119.616 119.800 -0.361 0.000 2.331 203 Q HA 0.579 4.917 4.340 -0.003 0.000 0.272 203 Q C -1.066 174.780 176.000 -0.257 0.000 1.062 203 Q CA -0.726 54.903 55.803 -0.289 0.000 0.806 203 Q CB 1.965 30.599 28.738 -0.173 0.000 1.312 203 Q HN 0.429 nan 8.270 nan 0.000 0.431 204 Y N 0.620 120.818 120.300 -0.170 0.000 2.511 204 Y HA -0.095 4.452 4.550 -0.004 0.000 0.347 204 Y C 1.876 177.663 175.900 -0.189 0.000 1.257 204 Y CA 0.806 58.768 58.100 -0.231 0.000 1.469 204 Y CB 0.340 38.678 38.460 -0.202 0.000 1.353 204 Y HN 0.730 nan 8.280 nan 0.000 0.617 205 H N 0.723 119.846 119.070 0.088 0.000 2.353 205 H HA -0.135 4.420 4.556 -0.003 0.000 0.298 205 H C 1.979 177.317 175.328 0.017 0.000 1.103 205 H CA 1.656 57.719 56.048 0.026 0.000 1.293 205 H CB -0.175 29.586 29.762 -0.002 0.000 1.372 205 H HN 0.902 nan 8.280 nan 0.000 0.501 206 G N -0.765 108.114 108.800 0.130 0.000 2.920 206 G HA2 0.344 4.302 3.960 -0.003 0.000 0.208 206 G HA3 0.344 4.302 3.960 -0.003 0.000 0.208 206 G C 0.287 175.216 174.900 0.049 0.000 1.159 206 G CA 0.429 45.565 45.100 0.060 0.000 0.784 206 G HN 0.724 nan 8.290 nan 0.000 0.535 207 G N -1.877 106.962 108.800 0.066 0.000 2.663 207 G HA2 0.525 4.483 3.960 -0.003 0.000 0.686 207 G HA3 0.525 4.483 3.960 -0.003 0.000 0.686 207 G C 0.113 175.080 174.900 0.111 0.000 1.246 207 G CA -0.088 45.042 45.100 0.051 0.000 0.795 207 G HN 2.169 nan 8.290 nan 0.000 0.627 208 G N -1.133 107.710 108.800 0.072 0.000 3.055 208 G HA2 0.574 4.532 3.960 -0.003 0.000 0.685 208 G HA3 0.574 4.532 3.960 -0.003 0.000 0.685 208 G C 0.298 175.174 174.900 -0.039 0.000 1.212 208 G CA 0.848 46.016 45.100 0.114 0.000 0.822 208 G HN 2.664 nan 8.290 nan 0.000 0.610 209 A N 2.718 125.470 122.820 -0.113 0.000 2.540 209 A HA 0.555 4.873 4.320 -0.003 0.000 0.239 209 A C 0.396 177.646 177.584 -0.557 0.000 1.061 209 A CA 0.945 52.760 52.037 -0.369 0.000 0.758 209 A CB 0.196 19.020 19.000 -0.293 0.000 0.991 209 A HN 1.575 nan 8.150 nan 0.000 0.502 210 H N 1.885 120.360 119.070 -0.992 0.000 2.782 210 H HA 0.423 4.977 4.556 -0.004 0.000 0.347 210 H C -1.162 173.662 175.328 -0.840 0.000 1.038 210 H CA -0.545 54.939 56.048 -0.939 0.000 1.255 210 H CB 1.010 30.089 29.762 -1.137 0.000 1.623 210 H HN 0.713 nan 8.280 nan 0.000 0.525 211 Y N 2.629 122.752 120.300 -0.294 0.000 2.507 211 Y HA 0.318 4.867 4.550 -0.001 0.000 0.254 211 Y C 1.159 177.043 175.900 -0.026 0.000 1.171 211 Y CA 0.333 58.345 58.100 -0.148 0.000 1.238 211 Y CB 1.422 39.919 38.460 0.063 0.000 1.148 211 Y HN 0.628 nan 8.280 nan 0.000 0.525 212 G N -0.818 107.792 108.800 -0.317 0.000 2.911 212 G HA2 0.524 4.482 3.960 -0.003 0.000 0.299 212 G HA3 0.524 4.482 3.960 -0.003 0.000 0.299 212 G C -1.800 172.804 174.900 -0.494 0.000 1.283 212 G CA -0.603 44.254 45.100 -0.404 0.000 0.805 212 G HN -0.165 nan 8.290 nan 0.000 0.548 213 V N 0.014 119.790 119.914 -0.231 0.000 2.769 213 V HA 0.677 4.795 4.120 -0.003 0.000 0.312 213 V C -1.568 174.608 176.094 0.136 0.000 1.061 213 V CA -0.820 61.489 62.300 0.014 0.000 0.931 213 V CB 2.128 34.010 31.823 0.097 0.000 1.010 213 V HN 0.636 nan 8.190 nan 0.000 0.433 214 D N 4.542 125.034 120.400 0.152 0.000 2.308 214 D HA 0.476 5.114 4.640 -0.003 0.000 0.242 214 D C -1.437 174.824 176.300 -0.066 0.000 1.059 214 D CA 0.367 54.511 54.000 0.240 0.000 0.830 214 D CB 1.513 42.429 40.800 0.193 0.000 1.161 214 D HN 0.497 nan 8.370 nan 0.000 0.494 215 Y N 0.447 120.886 120.300 0.231 0.000 2.376 215 Y HA 0.523 5.071 4.550 -0.004 0.000 0.340 215 Y C 0.477 176.491 175.900 0.189 0.000 0.965 215 Y CA -1.177 57.007 58.100 0.141 0.000 1.078 215 Y CB 1.787 40.271 38.460 0.040 0.000 1.193 215 Y HN 0.397 nan 8.280 nan 0.000 0.452 216 A N 5.937 128.924 122.820 0.279 0.000 2.477 216 A HA 0.705 5.023 4.320 -0.003 0.000 0.246 216 A C -0.187 177.535 177.584 0.230 0.000 1.078 216 A CA -0.090 52.082 52.037 0.226 0.000 0.770 216 A CB -0.174 18.914 19.000 0.147 0.000 1.011 216 A HN 0.814 nan 8.150 nan 0.000 0.494 217 M N 1.781 121.511 119.600 0.217 0.000 2.449 217 M HA 0.495 4.973 4.480 -0.003 0.000 0.291 217 M C -3.172 173.227 176.300 0.165 0.000 1.148 217 M CA -1.666 53.748 55.300 0.190 0.000 0.925 217 M CB 1.926 34.660 32.600 0.223 0.000 1.767 217 M HN 0.349 nan 8.290 nan 0.000 0.503 218 P HA 0.085 nan 4.420 nan 0.000 0.269 218 P C -0.799 176.575 177.300 0.123 0.000 1.217 218 P CA 0.372 63.541 63.100 0.116 0.000 0.783 218 P CB 0.370 32.128 31.700 0.096 0.000 0.898 219 E N 1.559 121.823 120.200 0.107 0.000 2.437 219 E HA -0.061 4.287 4.350 -0.003 0.000 0.263 219 E C 0.444 177.111 176.600 0.112 0.000 1.030 219 E CA 0.233 56.698 56.400 0.108 0.000 0.934 219 E CB -0.174 29.578 29.700 0.086 0.000 0.943 219 E HN 0.427 nan 8.360 nan 0.000 0.444 220 N N 0.242 119.025 118.700 0.140 0.000 2.850 220 N HA -0.153 4.585 4.740 -0.003 0.000 0.249 220 N C -0.895 174.756 175.510 0.235 0.000 1.060 220 N CA 0.839 54.002 53.050 0.190 0.000 0.825 220 N CB -1.439 37.097 38.487 0.082 0.000 1.132 220 N HN 0.223 nan 8.380 nan 0.000 0.564 221 S N 1.428 117.225 115.700 0.162 0.000 2.576 221 S HA 0.306 4.774 4.470 -0.003 0.000 0.276 221 S C -2.071 172.511 174.600 -0.030 0.000 1.339 221 S CA -0.612 57.652 58.200 0.106 0.000 1.039 221 S CB 0.981 64.262 63.200 0.134 0.000 0.902 221 S HN 0.047 nan 8.310 nan 0.000 0.516 222 P HA 0.139 nan 4.420 nan 0.000 0.265 222 P C -1.108 175.666 177.300 -0.877 0.000 1.193 222 P CA -0.124 62.574 63.100 -0.671 0.000 0.765 222 P CB 0.324 31.553 31.700 -0.784 0.000 0.823 223 V N 5.430 124.782 119.914 -0.937 0.000 2.384 223 V HA 0.323 4.441 4.120 -0.003 0.000 0.287 223 V C -0.512 174.886 176.094 -1.159 0.000 1.020 223 V CA -0.368 61.391 62.300 -0.901 0.000 0.850 223 V CB 0.401 32.068 31.823 -0.261 0.000 0.987 223 V HN 0.384 nan 8.190 nan 0.000 0.436 224 Y N 1.683 121.209 120.300 -1.289 0.000 2.409 224 Y HA 0.474 5.022 4.550 -0.003 0.000 0.339 224 Y C 0.812 176.517 175.900 -0.326 0.000 1.033 224 Y CA -0.737 56.878 58.100 -0.807 0.000 1.094 224 Y CB 1.839 39.701 38.460 -0.996 0.000 1.210 224 Y HN 0.565 nan 8.280 nan 0.000 0.456 225 S N 2.301 117.974 115.700 -0.046 0.000 2.537 225 S HA 0.064 4.532 4.470 -0.003 0.000 0.286 225 S C 1.015 175.797 174.600 0.304 0.000 1.299 225 S CA -0.282 57.975 58.200 0.095 0.000 1.067 225 S CB 0.137 63.362 63.200 0.042 0.000 0.864 225 S HN 0.759 nan 8.310 nan 0.000 0.494 226 L N 3.702 125.228 121.223 0.505 0.000 2.465 226 L HA 0.107 4.445 4.340 -0.003 0.000 0.224 226 L C 1.310 178.358 176.870 0.297 0.000 1.145 226 L CA 0.545 55.623 54.840 0.397 0.000 0.834 226 L CB -0.132 42.159 42.059 0.387 0.000 0.944 226 L HN 0.617 nan 8.230 nan 0.000 0.451 227 T N -1.559 113.163 114.554 0.280 0.000 2.900 227 T HA 0.226 4.574 4.350 -0.003 0.000 0.303 227 T C -1.206 173.568 174.700 0.125 0.000 1.142 227 T CA -0.882 61.345 62.100 0.210 0.000 1.007 227 T CB 1.427 70.453 68.868 0.263 0.000 1.156 227 T HN -0.165 nan 8.240 nan 0.000 0.490 228 D N 1.571 122.019 120.400 0.080 0.000 2.443 228 D HA 0.545 5.183 4.640 -0.003 0.000 0.239 228 D C 0.706 177.033 176.300 0.044 0.000 1.136 228 D CA 0.961 54.988 54.000 0.045 0.000 0.879 228 D CB 1.168 41.982 40.800 0.023 0.000 1.195 228 D HN 0.929 nan 8.370 nan 0.000 0.443 229 G N 0.492 109.310 108.800 0.030 0.000 2.360 229 G HA2 0.338 4.296 3.960 -0.003 0.000 0.276 229 G HA3 0.338 4.296 3.960 -0.003 0.000 0.276 229 G C -1.366 173.545 174.900 0.018 0.000 1.256 229 G CA -0.634 44.476 45.100 0.017 0.000 0.890 229 G HN 0.391 nan 8.290 nan 0.000 0.486 230 T N 0.375 114.940 114.554 0.018 0.000 2.848 230 T HA 0.549 4.897 4.350 -0.003 0.000 0.285 230 T C -0.083 174.648 174.700 0.051 0.000 0.995 230 T CA -0.337 61.779 62.100 0.027 0.000 0.970 230 T CB 1.858 70.737 68.868 0.018 0.000 0.976 230 T HN 0.684 nan 8.240 nan 0.000 0.441 231 V N 4.327 124.272 119.914 0.053 0.000 2.479 231 V HA 0.065 4.183 4.120 -0.003 0.000 0.281 231 V C 1.519 177.662 176.094 0.081 0.000 1.031 231 V CA 0.199 62.542 62.300 0.072 0.000 1.038 231 V CB 0.596 32.449 31.823 0.051 0.000 0.981 231 V HN 0.884 nan 8.190 nan 0.000 0.478 232 V N 1.183 121.166 119.914 0.114 0.000 3.661 232 V HA 0.355 4.473 4.120 -0.003 0.000 0.271 232 V C 0.335 176.492 176.094 0.106 0.000 1.315 232 V CA 0.463 62.829 62.300 0.110 0.000 1.072 232 V CB 0.356 32.264 31.823 0.142 0.000 0.830 232 V HN 0.795 nan 8.190 nan 0.000 0.443 233 Q N 0.785 120.660 119.800 0.125 0.000 2.386 233 Q HA 0.717 5.055 4.340 -0.003 0.000 0.274 233 Q C -2.010 174.059 176.000 0.115 0.000 1.011 233 Q CA 0.203 56.077 55.803 0.119 0.000 0.867 233 Q CB 2.374 31.200 28.738 0.146 0.000 1.409 233 Q HN 0.698 nan 8.270 nan 0.000 0.395 234 A N 1.667 124.541 122.820 0.090 0.000 2.513 234 A HA 0.821 5.139 4.320 -0.003 0.000 0.285 234 A C -0.444 177.188 177.584 0.079 0.000 1.047 234 A CA 0.331 52.416 52.037 0.079 0.000 0.864 234 A CB 0.960 19.999 19.000 0.065 0.000 1.373 234 A HN 1.278 nan 8.150 nan 0.000 0.403 235 G N 0.845 109.693 108.800 0.080 0.000 2.352 235 G HA2 0.305 4.263 3.960 -0.003 0.000 0.283 235 G HA3 0.305 4.263 3.960 -0.003 0.000 0.283 235 G C -1.052 173.922 174.900 0.125 0.000 1.308 235 G CA -0.388 44.781 45.100 0.116 0.000 0.892 235 G HN 1.464 nan 8.290 nan 0.000 0.504 236 W N 1.637 122.940 121.300 0.004 0.000 2.251 236 W HA 0.567 5.225 4.660 -0.003 0.000 0.327 236 W C 0.043 176.552 176.519 -0.016 0.000 1.361 236 W CA 0.732 58.069 57.345 -0.013 0.000 1.234 236 W CB 1.328 30.779 29.460 -0.016 0.000 1.212 236 W HN 0.588 nan 8.180 nan 0.000 0.557 237 S N 4.424 119.700 115.700 -0.707 0.000 2.472 237 S HA 0.192 4.660 4.470 -0.003 0.000 0.303 237 S C 0.659 174.838 174.600 -0.703 0.000 1.099 237 S CA -0.642 57.261 58.200 -0.495 0.000 1.077 237 S CB 0.848 63.820 63.200 -0.379 0.000 1.031 237 S HN 0.549 nan 8.310 nan 0.000 0.487 238 N N 2.613 121.111 118.700 -0.337 0.000 2.461 238 N HA 0.059 4.797 4.740 -0.003 0.000 0.188 238 N C -0.337 174.825 175.510 -0.579 0.000 1.134 238 N CA 0.644 53.460 53.050 -0.390 0.000 0.878 238 N CB -0.080 38.140 38.487 -0.444 0.000 0.972 238 N HN 0.657 nan 8.380 nan 0.000 0.456 239 Y N -1.085 119.092 120.300 -0.205 0.000 2.636 239 Y HA 0.397 4.946 4.550 -0.002 0.000 0.260 239 Y C 1.618 177.385 175.900 -0.222 0.000 1.177 239 Y CA -0.138 57.860 58.100 -0.169 0.000 1.209 239 Y CB 0.572 38.940 38.460 -0.154 0.000 1.166 239 Y HN 0.050 nan 8.280 nan 0.000 0.531 240 G N -0.832 107.848 108.800 -0.200 0.000 2.284 240 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.201 240 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.201 240 G C 1.369 176.077 174.900 -0.319 0.000 0.998 240 G CA -0.095 44.898 45.100 -0.178 0.000 0.651 240 G HN 0.514 nan 8.290 nan 0.000 0.489 241 G N 0.556 109.038 108.800 -0.529 0.000 2.848 241 G HA2 0.490 4.448 3.960 -0.003 0.000 0.208 241 G HA3 0.490 4.448 3.960 -0.003 0.000 0.208 241 G C 1.741 176.209 174.900 -0.720 0.000 1.152 241 G CA 1.697 46.356 45.100 -0.735 0.000 0.789 241 G HN 1.999 nan 8.290 nan 0.000 0.531 242 G N 0.788 109.088 108.800 -0.833 0.000 2.596 242 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.295 242 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.295 242 G C -0.009 174.418 174.900 -0.787 0.000 1.240 242 G CA 0.008 44.475 45.100 -1.055 0.000 0.985 242 G HN 0.474 nan 8.290 nan 0.000 0.555 243 N N 2.037 120.626 118.700 -0.185 0.000 2.416 243 N HA 0.388 5.126 4.740 -0.003 0.000 0.265 243 N C 0.203 175.668 175.510 -0.075 0.000 1.195 243 N CA 0.482 53.536 53.050 0.006 0.000 0.943 243 N CB 1.164 39.749 38.487 0.162 0.000 1.115 243 N HN 0.746 nan 8.380 nan 0.000 0.481 244 Q N 1.639 121.381 119.800 -0.096 0.000 2.375 244 Q HA 0.573 4.911 4.340 -0.003 0.000 0.271 244 Q C -1.599 174.421 176.000 0.033 0.000 1.074 244 Q CA -0.771 54.977 55.803 -0.092 0.000 0.808 244 Q CB 1.590 30.163 28.738 -0.275 0.000 1.327 244 Q HN 0.218 nan 8.270 nan 0.000 0.441 245 V N 2.302 122.301 119.914 0.142 0.000 2.555 245 V HA 0.531 4.649 4.120 -0.003 0.000 0.302 245 V C -0.605 175.720 176.094 0.385 0.000 1.038 245 V CA -0.566 61.854 62.300 0.200 0.000 0.887 245 V CB 2.030 33.916 31.823 0.105 0.000 0.991 245 V HN 0.877 nan 8.190 nan 0.000 0.434 246 T N 5.810 120.572 114.554 0.347 0.000 2.792 246 T HA 0.702 5.050 4.350 -0.003 0.000 0.280 246 T C -0.474 174.402 174.700 0.292 0.000 0.990 246 T CA -0.160 62.186 62.100 0.410 0.000 0.960 246 T CB 1.065 70.161 68.868 0.379 0.000 0.939 246 T HN 0.394 nan 8.240 nan 0.000 0.439 247 I N 2.606 123.363 120.570 0.311 0.000 2.465 247 I HA 0.410 4.578 4.170 -0.003 0.000 0.291 247 I C 0.071 176.272 176.117 0.139 0.000 1.014 247 I CA -0.927 60.506 61.300 0.221 0.000 1.093 247 I CB 2.103 40.258 38.000 0.258 0.000 1.267 247 I HN 0.344 nan 8.210 nan 0.000 0.431 248 K N 6.304 126.728 120.400 0.040 0.000 2.276 248 K HA 0.274 4.592 4.320 -0.003 0.000 0.285 248 K C -0.324 176.186 176.600 -0.150 0.000 1.062 248 K CA -0.423 55.738 56.287 -0.210 0.000 0.918 248 K CB 0.729 33.090 32.500 -0.231 0.000 1.055 248 K HN 0.509 nan 8.250 nan 0.000 0.477 249 E N 2.029 122.112 120.200 -0.195 0.000 2.414 249 E HA 0.036 4.384 4.350 -0.003 0.000 0.263 249 E C -0.280 176.260 176.600 -0.100 0.000 1.000 249 E CA -0.386 55.958 56.400 -0.093 0.000 0.914 249 E CB 0.793 30.435 29.700 -0.097 0.000 0.948 249 E HN 0.631 nan 8.360 nan 0.000 0.444 250 A N 4.012 126.807 122.820 -0.042 0.000 2.540 250 A HA -0.027 4.291 4.320 -0.003 0.000 0.239 250 A C 0.396 177.949 177.584 -0.052 0.000 1.061 250 A CA -0.241 51.771 52.037 -0.041 0.000 0.758 250 A CB -0.028 18.962 19.000 -0.016 0.000 0.991 250 A HN 0.805 nan 8.150 nan 0.000 0.502 251 N N -0.712 117.954 118.700 -0.058 0.000 2.735 251 N HA -0.171 4.567 4.740 -0.003 0.000 0.248 251 N C -0.067 175.400 175.510 -0.070 0.000 1.083 251 N CA 1.481 54.498 53.050 -0.055 0.000 0.703 251 N CB -1.321 37.144 38.487 -0.037 0.000 1.005 251 N HN 1.357 nan 8.380 nan 0.000 0.550 252 S N -1.831 113.804 115.700 -0.109 0.000 2.685 252 S HA 0.601 5.069 4.470 -0.003 0.000 0.282 252 S C -0.187 174.296 174.600 -0.194 0.000 1.159 252 S CA -0.875 57.246 58.200 -0.132 0.000 0.833 252 S CB 2.073 65.188 63.200 -0.142 0.000 1.151 252 S HN 0.046 nan 8.310 nan 0.000 0.485 253 N N 0.932 119.520 118.700 -0.187 0.000 2.635 253 N HA 0.383 5.121 4.740 -0.003 0.000 0.307 253 N C -1.393 173.945 175.510 -0.288 0.000 1.433 253 N CA -0.316 52.594 53.050 -0.233 0.000 0.973 253 N CB -0.318 38.117 38.487 -0.086 0.000 1.304 253 N HN 0.499 nan 8.380 nan 0.000 0.507 254 N N 0.290 118.740 118.700 -0.415 0.000 2.370 254 N HA 0.321 5.059 4.740 -0.003 0.000 0.303 254 N C -1.221 173.929 175.510 -0.600 0.000 1.103 254 N CA -0.094 52.746 53.050 -0.350 0.000 0.848 254 N CB 1.064 39.401 38.487 -0.249 0.000 1.235 254 N HN 0.127 nan 8.380 nan 0.000 0.496 255 Y N -0.106 120.060 120.300 -0.224 0.000 2.536 255 Y HA 0.403 4.953 4.550 -0.001 0.000 0.347 255 Y C -0.003 175.736 175.900 -0.268 0.000 1.000 255 Y CA -0.838 57.124 58.100 -0.230 0.000 1.051 255 Y CB 2.018 40.284 38.460 -0.322 0.000 1.259 255 Y HN 0.167 nan 8.280 nan 0.000 0.468 256 Q N 1.762 121.557 119.800 -0.007 0.000 2.321 256 Q HA 0.268 4.606 4.340 -0.003 0.000 0.270 256 Q C -1.639 174.411 176.000 0.083 0.000 1.032 256 Q CA -0.799 54.943 55.803 -0.101 0.000 0.784 256 Q CB 2.189 31.002 28.738 0.125 0.000 1.264 256 Q HN 0.541 nan 8.270 nan 0.000 0.448 257 W N 2.512 123.693 121.300 -0.198 0.000 2.390 257 W HA 0.345 5.000 4.660 -0.007 0.000 0.312 257 W C -0.819 175.633 176.519 -0.112 0.000 1.123 257 W CA -0.926 56.395 57.345 -0.039 0.000 1.202 257 W CB 0.661 30.109 29.460 -0.019 0.000 1.251 257 W HN 0.570 nan 8.180 nan 0.000 0.511 258 Y N 4.092 124.598 120.300 0.343 0.000 2.447 258 Y HA 0.394 4.942 4.550 -0.003 0.000 0.325 258 Y C 0.419 176.396 175.900 0.128 0.000 0.976 258 Y CA -0.703 57.580 58.100 0.306 0.000 1.280 258 Y CB 0.867 39.513 38.460 0.310 0.000 1.104 258 Y HN 0.037 nan 8.280 nan 0.000 0.486 259 M N 2.661 122.371 119.600 0.182 0.000 2.598 259 M HA 0.384 4.862 4.480 -0.003 0.000 0.317 259 M C -0.216 175.991 176.300 -0.155 0.000 1.201 259 M CA -0.595 54.568 55.300 -0.229 0.000 0.971 259 M CB 1.091 33.278 32.600 -0.688 0.000 1.657 259 M HN 0.738 nan 8.290 nan 0.000 0.470 260 H N -1.626 117.405 119.070 -0.066 0.000 3.049 260 H HA -0.115 4.439 4.556 -0.003 0.000 0.250 260 H C -0.685 174.641 175.328 -0.003 0.000 1.219 260 H CA 0.052 56.051 56.048 -0.081 0.000 1.117 260 H CB -2.076 27.572 29.762 -0.190 0.000 1.251 260 H HN 0.738 nan 8.280 nan 0.000 0.338 261 N N 1.776 120.539 118.700 0.106 0.000 2.399 261 N HA 0.045 4.783 4.740 -0.003 0.000 0.250 261 N C 1.143 176.739 175.510 0.144 0.000 1.272 261 N CA -0.145 52.984 53.050 0.132 0.000 0.928 261 N CB 0.815 39.372 38.487 0.117 0.000 1.158 261 N HN 0.242 nan 8.380 nan 0.000 0.463 262 N N 0.854 119.644 118.700 0.152 0.000 2.440 262 N HA 0.056 4.794 4.740 -0.003 0.000 0.264 262 N C 0.358 175.957 175.510 0.149 0.000 1.328 262 N CA -0.036 53.100 53.050 0.144 0.000 0.882 262 N CB -0.215 38.344 38.487 0.121 0.000 1.122 262 N HN 0.422 nan 8.380 nan 0.000 0.422 263 R N 0.870 121.460 120.500 0.150 0.000 2.491 263 R HA 0.203 4.541 4.340 -0.003 0.000 0.283 263 R C -0.449 175.966 176.300 0.193 0.000 1.072 263 R CA -0.086 56.102 56.100 0.145 0.000 1.048 263 R CB -0.002 30.348 30.300 0.084 0.000 0.983 263 R HN 0.323 nan 8.270 nan 0.000 0.450 264 L N 3.444 124.744 121.223 0.129 0.000 2.334 264 L HA 0.285 4.623 4.340 -0.003 0.000 0.277 264 L C 1.263 178.182 176.870 0.081 0.000 1.075 264 L CA -0.410 54.483 54.840 0.088 0.000 0.804 264 L CB 1.797 43.899 42.059 0.070 0.000 1.174 264 L HN 0.839 nan 8.230 nan 0.000 0.438 265 T N -1.603 112.972 114.554 0.035 0.000 3.084 265 T HA 0.310 4.658 4.350 -0.003 0.000 0.270 265 T C -0.013 174.689 174.700 0.003 0.000 1.008 265 T CA -0.263 61.854 62.100 0.028 0.000 0.900 265 T CB -0.095 68.776 68.868 0.004 0.000 1.084 265 T HN 0.358 nan 8.240 nan 0.000 0.538 266 V N -2.271 117.644 119.914 0.001 0.000 3.102 266 V HA 0.934 5.052 4.120 -0.003 0.000 0.312 266 V C -0.792 175.316 176.094 0.022 0.000 1.135 266 V CA -0.962 61.339 62.300 0.003 0.000 1.022 266 V CB 1.942 33.756 31.823 -0.015 0.000 1.056 266 V HN 0.172 nan 8.190 nan 0.000 0.436 267 S N 0.809 116.524 115.700 0.025 0.000 2.568 267 S HA 0.852 5.320 4.470 -0.003 0.000 0.293 267 S C 0.139 174.762 174.600 0.039 0.000 1.089 267 S CA -0.150 58.071 58.200 0.035 0.000 0.945 267 S CB 1.687 64.906 63.200 0.032 0.000 1.077 267 S HN 1.657 nan 8.310 nan 0.000 0.485 268 A N 0.656 123.504 122.820 0.048 0.000 2.567 268 A HA 0.476 4.794 4.320 -0.003 0.000 0.240 268 A C 1.479 179.087 177.584 0.040 0.000 1.053 268 A CA 0.759 52.827 52.037 0.051 0.000 0.755 268 A CB -1.136 17.898 19.000 0.056 0.000 0.978 268 A HN 1.913 nan 8.150 nan 0.000 0.507 269 G N 2.029 110.853 108.800 0.040 0.000 2.232 269 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.226 269 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.226 269 G C -0.065 174.849 174.900 0.025 0.000 0.996 269 G CA 0.223 45.342 45.100 0.031 0.000 0.626 269 G HN 0.826 nan 8.290 nan 0.000 0.509 270 D N 1.899 122.313 120.400 0.024 0.000 2.424 270 D HA 0.397 5.035 4.640 -0.003 0.000 0.244 270 D C 0.705 177.015 176.300 0.016 0.000 1.134 270 D CA 0.404 54.414 54.000 0.017 0.000 0.881 270 D CB 0.732 41.540 40.800 0.013 0.000 1.191 270 D HN 0.339 nan 8.370 nan 0.000 0.445 271 K N 1.044 121.451 120.400 0.011 0.000 2.249 271 K HA 0.396 4.714 4.320 -0.003 0.000 0.280 271 K C -0.145 176.459 176.600 0.005 0.000 1.033 271 K CA -0.694 55.599 56.287 0.009 0.000 0.946 271 K CB 1.328 33.831 32.500 0.006 0.000 1.005 271 K HN 0.277 nan 8.250 nan 0.000 0.469 272 V N -0.633 119.286 119.914 0.008 0.000 3.001 272 V HA 0.554 4.672 4.120 -0.003 0.000 0.314 272 V C -0.715 175.385 176.094 0.010 0.000 1.099 272 V CA -1.209 61.094 62.300 0.004 0.000 0.989 272 V CB 1.989 33.813 31.823 0.002 0.000 1.040 272 V HN 0.516 nan 8.190 nan 0.000 0.434 273 K N 1.663 122.066 120.400 0.004 0.000 2.156 273 K HA 0.748 5.066 4.320 -0.003 0.000 0.250 273 K C 0.128 176.737 176.600 0.014 0.000 0.955 273 K CA -0.221 56.069 56.287 0.006 0.000 0.855 273 K CB 2.024 34.520 32.500 -0.007 0.000 1.101 273 K HN 1.206 nan 8.250 nan 0.000 0.434 274 A N 0.483 123.319 122.820 0.026 0.000 2.580 274 A HA 0.326 4.644 4.320 -0.003 0.000 0.244 274 A C 1.229 178.808 177.584 -0.009 0.000 1.045 274 A CA 1.424 53.484 52.037 0.038 0.000 0.761 274 A CB -0.885 18.138 19.000 0.039 0.000 0.962 274 A HN 0.955 nan 8.150 nan 0.000 0.512 275 G N 2.159 110.948 108.800 -0.019 0.000 2.195 275 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.246 275 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.246 275 G C -0.064 174.766 174.900 -0.117 0.000 0.984 275 G CA 0.270 45.284 45.100 -0.144 0.000 0.633 275 G HN 0.843 nan 8.290 nan 0.000 0.525 276 D N 0.876 121.258 120.400 -0.029 0.000 2.382 276 D HA 0.389 5.027 4.640 -0.003 0.000 0.245 276 D C 0.741 177.058 176.300 0.029 0.000 1.120 276 D CA 0.136 54.132 54.000 -0.005 0.000 0.890 276 D CB 0.849 41.635 40.800 -0.023 0.000 1.201 276 D HN 0.524 nan 8.370 nan 0.000 0.433 277 Q N 1.783 121.596 119.800 0.022 0.000 2.313 277 Q HA 0.194 4.532 4.340 -0.003 0.000 0.266 277 Q C 0.800 176.665 176.000 -0.224 0.000 0.989 277 Q CA -0.020 55.673 55.803 -0.183 0.000 0.890 277 Q CB 0.525 29.100 28.738 -0.271 0.000 1.200 277 Q HN 0.647 nan 8.270 nan 0.000 0.396 278 I N 0.257 120.642 120.570 -0.308 0.000 4.288 278 I HA 0.639 4.807 4.170 -0.003 0.000 0.331 278 I C 0.092 176.081 176.117 -0.214 0.000 1.322 278 I CA -0.268 60.891 61.300 -0.235 0.000 1.149 278 I CB 0.827 38.666 38.000 -0.268 0.000 1.112 278 I HN 0.452 nan 8.210 nan 0.000 0.403 279 A N 0.095 122.729 122.820 -0.310 0.000 2.540 279 A HA 0.696 5.014 4.320 -0.003 0.000 0.291 279 A C -2.164 175.176 177.584 -0.406 0.000 1.083 279 A CA -0.458 51.457 52.037 -0.205 0.000 0.650 279 A CB 0.501 19.460 19.000 -0.069 0.000 1.292 279 A HN 0.172 nan 8.150 nan 0.000 0.435 280 Y N 1.139 121.397 120.300 -0.070 0.000 2.360 280 Y HA 0.530 5.078 4.550 -0.004 0.000 0.337 280 Y C 1.255 177.159 175.900 0.006 0.000 1.039 280 Y CA 0.218 58.288 58.100 -0.051 0.000 1.109 280 Y CB 1.974 40.417 38.460 -0.028 0.000 1.201 280 Y HN 0.826 nan 8.280 nan 0.000 0.458 281 S N 1.165 116.958 115.700 0.154 0.000 2.600 281 S HA 0.845 5.313 4.470 -0.003 0.000 0.265 281 S C 0.276 174.970 174.600 0.158 0.000 1.325 281 S CA 0.142 58.438 58.200 0.159 0.000 1.002 281 S CB 1.395 64.702 63.200 0.180 0.000 0.921 281 S HN 1.012 nan 8.310 nan 0.000 0.554 282 G N -0.705 108.181 108.800 0.144 0.000 2.677 282 G HA2 0.522 4.480 3.960 -0.003 0.000 0.283 282 G HA3 0.522 4.480 3.960 -0.003 0.000 0.283 282 G C -0.734 174.231 174.900 0.109 0.000 1.221 282 G CA -0.069 45.108 45.100 0.128 0.000 0.851 282 G HN 1.038 nan 8.290 nan 0.000 0.504 283 S N 0.295 116.062 115.700 0.111 0.000 2.825 283 S HA 0.407 4.875 4.470 -0.003 0.000 0.242 283 S C 0.351 175.027 174.600 0.127 0.000 0.980 283 S CA 0.452 58.706 58.200 0.090 0.000 1.107 283 S CB -0.758 62.498 63.200 0.093 0.000 1.172 283 S HN 1.154 nan 8.310 nan 0.000 0.483 284 T N -0.786 113.877 114.554 0.182 0.000 2.899 284 T HA 0.726 5.074 4.350 -0.003 0.000 0.284 284 T C 1.171 176.005 174.700 0.223 0.000 1.004 284 T CA 0.334 62.571 62.100 0.230 0.000 1.043 284 T CB 0.972 70.009 68.868 0.282 0.000 1.013 284 T HN 1.029 nan 8.240 nan 0.000 0.518 285 G N 2.367 111.282 108.800 0.193 0.000 2.528 285 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.262 285 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.262 285 G C -0.031 174.953 174.900 0.140 0.000 1.200 285 G CA 0.119 45.258 45.100 0.065 0.000 0.951 285 G HN 1.254 nan 8.290 nan 0.000 0.566 286 N N 0.826 119.609 118.700 0.140 0.000 2.466 286 N HA 0.460 5.198 4.740 -0.003 0.000 0.263 286 N C -0.453 175.099 175.510 0.070 0.000 1.178 286 N CA 1.156 54.275 53.050 0.115 0.000 0.983 286 N CB 0.284 38.833 38.487 0.102 0.000 1.331 286 N HN 1.026 nan 8.380 nan 0.000 0.500 287 S N 1.672 117.368 115.700 -0.007 0.000 2.584 287 S HA 0.266 4.734 4.470 -0.003 0.000 0.280 287 S C 0.370 174.965 174.600 -0.007 0.000 1.162 287 S CA -0.664 57.487 58.200 -0.081 0.000 0.951 287 S CB 0.663 63.736 63.200 -0.212 0.000 1.108 287 S HN 0.431 nan 8.310 nan 0.000 0.464 288 T N 2.874 117.412 114.554 -0.027 0.000 3.031 288 T HA 0.458 4.806 4.350 -0.003 0.000 0.254 288 T C 0.676 175.379 174.700 0.006 0.000 1.060 288 T CA 0.985 63.069 62.100 -0.027 0.000 1.135 288 T CB 0.095 68.916 68.868 -0.078 0.000 0.896 288 T HN 0.871 nan 8.240 nan 0.000 0.472 289 A N 1.579 124.420 122.820 0.034 0.000 2.423 289 A HA 0.719 5.037 4.320 -0.003 0.000 0.304 289 A C -2.955 174.760 177.584 0.218 0.000 1.104 289 A CA -2.145 49.938 52.037 0.076 0.000 0.757 289 A CB 0.992 19.998 19.000 0.011 0.000 1.313 289 A HN -0.023 nan 8.150 nan 0.000 0.423 290 P HA 0.298 nan 4.420 nan 0.000 0.266 290 P C -0.884 176.590 177.300 0.291 0.000 1.215 290 P CA 0.897 64.113 63.100 0.193 0.000 0.763 290 P CB 0.138 31.921 31.700 0.139 0.000 0.806 291 H N 0.355 119.506 119.070 0.134 0.000 2.987 291 H HA 0.341 4.895 4.556 -0.004 0.000 0.316 291 H C -1.741 173.751 175.328 0.273 0.000 1.380 291 H CA -0.966 55.194 56.048 0.187 0.000 1.160 291 H CB 0.123 29.976 29.762 0.152 0.000 1.865 291 H HN -0.027 nan 8.280 nan 0.000 0.521 292 V N 1.976 122.083 119.914 0.321 0.000 2.407 292 V HA 0.129 4.247 4.120 -0.003 0.000 0.278 292 V C 0.037 176.436 176.094 0.508 0.000 1.037 292 V CA -0.361 62.152 62.300 0.355 0.000 0.900 292 V CB 0.488 32.569 31.823 0.430 0.000 0.983 292 V HN 0.860 nan 8.190 nan 0.000 0.459 293 H N 4.937 124.255 119.070 0.414 0.000 2.594 293 H HA 0.470 5.024 4.556 -0.004 0.000 0.304 293 H C -1.155 174.392 175.328 0.366 0.000 1.068 293 H CA -0.480 55.857 56.048 0.481 0.000 1.308 293 H CB 0.764 30.858 29.762 0.552 0.000 1.409 293 H HN 0.534 nan 8.280 nan 0.000 0.460 294 F N 4.996 124.900 119.950 -0.077 0.000 2.436 294 F HA 0.333 4.859 4.527 -0.001 0.000 0.340 294 F C -0.973 174.667 175.800 -0.266 0.000 1.113 294 F CA -0.542 57.362 58.000 -0.160 0.000 1.022 294 F CB 1.400 40.336 39.000 -0.107 0.000 1.128 294 F HN 0.667 nan 8.300 nan 0.000 0.466 295 Q N 6.712 125.957 119.800 -0.925 0.000 2.285 295 Q HA 0.388 4.726 4.340 -0.003 0.000 0.269 295 Q C -1.572 173.956 176.000 -0.787 0.000 1.030 295 Q CA -0.918 54.541 55.803 -0.573 0.000 0.788 295 Q CB 1.620 30.392 28.738 0.058 0.000 1.266 295 Q HN 0.861 nan 8.270 nan 0.000 0.438 296 R N 4.128 124.265 120.500 -0.605 0.000 2.393 296 R HA 0.607 4.945 4.340 -0.003 0.000 0.310 296 R C -1.186 174.962 176.300 -0.252 0.000 0.968 296 R CA -0.308 55.517 56.100 -0.458 0.000 0.867 296 R CB 1.061 31.149 30.300 -0.353 0.000 1.124 296 R HN 0.712 nan 8.270 nan 0.000 0.450 297 M N 1.705 121.177 119.600 -0.214 0.000 2.395 297 M HA 0.318 4.796 4.480 -0.003 0.000 0.307 297 M C -0.966 175.299 176.300 -0.057 0.000 1.091 297 M CA -0.506 54.724 55.300 -0.117 0.000 0.919 297 M CB 2.721 35.199 32.600 -0.203 0.000 1.662 297 M HN 0.453 nan 8.290 nan 0.000 0.440 298 S N 1.015 116.715 115.700 -0.000 0.000 2.449 298 S HA 0.702 5.170 4.470 -0.003 0.000 0.310 298 S C 0.651 175.279 174.600 0.047 0.000 1.096 298 S CA 0.066 58.268 58.200 0.004 0.000 1.095 298 S CB 1.512 64.709 63.200 -0.005 0.000 1.007 298 S HN 1.098 nan 8.310 nan 0.000 0.474 299 G N 1.886 110.680 108.800 -0.010 0.000 2.175 299 G HA2 0.073 4.031 3.960 -0.003 0.000 0.244 299 G HA3 0.073 4.031 3.960 -0.003 0.000 0.244 299 G C 0.358 175.011 174.900 -0.411 0.000 0.982 299 G CA 0.006 45.072 45.100 -0.058 0.000 0.641 299 G HN 1.407 nan 8.290 nan 0.000 0.527 300 G N -1.284 107.084 108.800 -0.721 0.000 2.315 300 G HA2 0.536 4.494 3.960 -0.003 0.000 0.294 300 G HA3 0.536 4.494 3.960 -0.003 0.000 0.294 300 G C -1.467 172.714 174.900 -1.198 0.000 1.300 300 G CA -0.361 43.903 45.100 -1.393 0.000 0.843 300 G HN 0.832 nan 8.290 nan 0.000 0.527 301 I N 1.113 121.048 120.570 -1.059 0.000 2.362 301 I HA 0.704 4.872 4.170 -0.003 0.000 0.289 301 I C 0.583 176.472 176.117 -0.380 0.000 0.994 301 I CA 0.051 60.872 61.300 -0.798 0.000 1.158 301 I CB 1.488 39.002 38.000 -0.810 0.000 1.315 301 I HN 1.282 nan 8.210 nan 0.000 0.451 302 G N 4.102 112.643 108.800 -0.433 0.000 2.345 302 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.310 302 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.310 302 G C -0.215 174.600 174.900 -0.141 0.000 1.476 302 G CA -0.761 44.252 45.100 -0.145 0.000 0.978 302 G HN 0.420 nan 8.290 nan 0.000 0.656 303 N N 0.331 118.941 118.700 -0.149 0.000 2.149 303 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 303 N C 2.448 177.737 175.510 -0.368 0.000 1.019 303 N CA 1.780 54.556 53.050 -0.457 0.000 0.857 303 N CB -0.109 37.709 38.487 -1.115 0.000 0.997 303 N HN 0.796 nan 8.380 nan 0.000 0.426 304 Q N -0.198 119.401 119.800 -0.335 0.000 2.364 304 Q HA -0.138 4.200 4.340 -0.003 0.000 0.207 304 Q C 0.645 176.413 176.000 -0.386 0.000 0.970 304 Q CA 1.203 56.789 55.803 -0.360 0.000 0.888 304 Q CB -0.493 27.962 28.738 -0.473 0.000 0.951 304 Q HN 0.498 nan 8.270 nan 0.000 0.469 305 Y N 1.015 121.243 120.300 -0.121 0.000 2.466 305 Y HA 0.429 4.977 4.550 -0.003 0.000 0.272 305 Y C 1.282 177.139 175.900 -0.070 0.000 1.169 305 Y CA -0.127 57.911 58.100 -0.104 0.000 1.285 305 Y CB 0.105 38.466 38.460 -0.164 0.000 1.078 305 Y HN 0.144 nan 8.280 nan 0.000 0.523 306 A N 1.246 124.119 122.820 0.089 0.000 2.498 306 A HA 0.455 4.773 4.320 -0.003 0.000 0.239 306 A C 0.126 177.801 177.584 0.152 0.000 1.068 306 A CA -0.025 52.096 52.037 0.139 0.000 0.766 306 A CB -0.104 19.087 19.000 0.318 0.000 1.003 306 A HN 0.209 nan 8.150 nan 0.000 0.497 307 V N -0.158 119.775 119.914 0.032 0.000 3.001 307 V HA 0.561 4.679 4.120 -0.003 0.000 0.314 307 V C -0.298 175.496 176.094 -0.501 0.000 1.099 307 V CA -1.140 61.105 62.300 -0.092 0.000 0.989 307 V CB 1.832 33.603 31.823 -0.087 0.000 1.040 307 V HN 0.798 nan 8.190 nan 0.000 0.434 308 D N 4.213 124.164 120.400 -0.750 0.000 2.412 308 D HA 0.240 4.878 4.640 -0.003 0.000 0.257 308 D C -1.431 174.572 176.300 -0.494 0.000 1.217 308 D CA -1.398 51.905 54.000 -1.162 0.000 0.897 308 D CB 1.806 42.256 40.800 -0.583 0.000 1.132 308 D HN 0.606 nan 8.370 nan 0.000 0.493 309 P HA 0.012 nan 4.420 nan 0.000 0.249 309 P C 1.079 178.425 177.300 0.076 0.000 1.229 309 P CA 0.089 63.184 63.100 -0.008 0.000 0.788 309 P CB 0.393 32.194 31.700 0.169 0.000 1.072 310 T N -0.064 114.479 114.554 -0.018 0.000 2.635 310 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 310 T C 2.033 176.753 174.700 0.033 0.000 1.040 310 T CA 2.046 64.158 62.100 0.020 0.000 1.156 310 T CB -0.700 68.166 68.868 -0.003 0.000 0.863 310 T HN 0.167 nan 8.240 nan 0.000 0.430 311 S N 0.002 115.724 115.700 0.037 0.000 2.382 311 S HA -0.080 4.388 4.470 -0.003 0.000 0.228 311 S C 1.721 176.378 174.600 0.094 0.000 1.027 311 S CA 0.894 59.122 58.200 0.047 0.000 0.991 311 S CB -0.424 62.808 63.200 0.054 0.000 0.823 311 S HN 0.604 nan 8.310 nan 0.000 0.469 312 Y N 1.799 122.115 120.300 0.027 0.000 2.242 312 Y HA 0.069 4.617 4.550 -0.002 0.000 0.291 312 Y C 1.582 177.511 175.900 0.048 0.000 1.137 312 Y CA 1.182 59.323 58.100 0.068 0.000 1.181 312 Y CB -0.161 38.345 38.460 0.077 0.000 0.989 312 Y HN 0.152 nan 8.280 nan 0.000 0.527 313 L N 0.350 121.569 121.223 -0.007 0.000 2.591 313 L HA -0.006 4.332 4.340 -0.003 0.000 0.228 313 L C 0.420 177.204 176.870 -0.143 0.000 1.133 313 L CA 0.451 55.208 54.840 -0.137 0.000 0.880 313 L CB -0.406 41.612 42.059 -0.069 0.000 1.033 313 L HN 0.223 nan 8.230 nan 0.000 0.450 314 Q N 0.572 120.303 119.800 -0.115 0.000 2.451 314 Q HA -0.188 4.150 4.340 -0.003 0.000 0.305 314 Q C 0.235 176.182 176.000 -0.088 0.000 1.345 314 Q CA 0.558 56.281 55.803 -0.133 0.000 0.854 314 Q CB -1.803 26.803 28.738 -0.219 0.000 1.162 314 Q HN 0.653 nan 8.270 nan 0.000 0.440 315 S N 0.000 115.675 115.700 -0.041 0.000 2.498 315 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 315 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 315 S CB 0.000 63.226 63.200 0.043 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517