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 1jtz_1_X DATA FIRST_RESID 162 DATA SEQUENCE QPFAHLTINA ASIPSGSHKV TLSSWYHDRG WAKISNMTLS NGKLRVNQDG DATA SEQUENCE FYYLYANICF RHHETSGSVP TDYLQLMVYV VKTSIKIPSS HNLMKGGSTK DATA SEQUENCE NWSGNSEFHF YSINVGGFFK LRAGEEISIQ VSNPSLLDPD QDATYFGAFK DATA SEQUENCE VQDID 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 162 Q HA 0.000 nan 4.340 nan 0.000 0.214 162 Q C 0.000 176.027 176.000 0.045 0.000 1.003 162 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 162 Q CB 0.000 28.814 28.738 0.127 0.000 1.108 163 P HA 0.398 nan 4.420 nan 0.000 0.280 163 P C -1.347 176.125 177.300 0.287 0.000 1.244 163 P CA 0.045 63.196 63.100 0.084 0.000 0.784 163 P CB 0.260 32.093 31.700 0.220 0.000 0.913 164 F N 0.080 120.175 119.950 0.242 0.000 2.842 164 F HA 0.821 5.351 4.527 0.005 0.000 0.319 164 F C -2.127 173.785 175.800 0.186 0.000 1.159 164 F CA -1.780 56.389 58.000 0.282 0.000 0.902 164 F CB 0.431 39.596 39.000 0.275 0.000 1.311 164 F HN 0.502 nan 8.300 nan 0.000 0.453 165 A N 1.043 124.235 122.820 0.621 0.000 2.582 165 A HA 0.644 4.967 4.320 0.006 0.000 0.297 165 A C -2.510 175.224 177.584 0.252 0.000 1.059 165 A CA -0.471 51.772 52.037 0.345 0.000 0.705 165 A CB 1.091 20.111 19.000 0.033 0.000 1.279 165 A HN 1.588 nan 8.150 nan 0.000 0.404 166 H N 1.457 120.585 119.070 0.097 0.000 3.172 166 H HA 0.650 5.210 4.556 0.006 0.000 0.322 166 H C -1.639 173.699 175.328 0.016 0.000 1.003 166 H CA -0.288 55.788 56.048 0.046 0.000 1.466 166 H CB 0.647 30.497 29.762 0.147 0.000 1.673 166 H HN 0.602 nan 8.280 nan 0.000 0.512 167 L N 4.017 124.998 121.223 -0.403 0.000 2.325 167 L HA 0.589 4.932 4.340 0.006 0.000 0.278 167 L C 0.164 177.074 176.870 0.067 0.000 1.023 167 L CA -0.966 53.765 54.840 -0.182 0.000 0.811 167 L CB 2.014 43.781 42.059 -0.487 0.000 1.249 167 L HN 0.675 nan 8.230 nan 0.000 0.431 168 T N -0.621 114.175 114.554 0.403 0.000 2.885 168 T HA 0.535 4.889 4.350 0.006 0.000 0.285 168 T C -0.241 174.799 174.700 0.566 0.000 1.019 168 T CA -0.758 61.658 62.100 0.526 0.000 1.010 168 T CB 1.936 71.054 68.868 0.418 0.000 1.022 168 T HN 0.354 nan 8.240 nan 0.000 0.466 169 I N 2.565 123.366 120.570 0.386 0.000 2.880 169 I HA 0.166 4.340 4.170 0.006 0.000 0.296 169 I C 0.330 176.284 176.117 -0.271 0.000 1.220 169 I CA 0.143 61.342 61.300 -0.168 0.000 1.435 169 I CB 0.209 38.118 38.000 -0.151 0.000 1.339 169 I HN 0.795 nan 8.210 nan 0.000 0.583 170 N N 6.470 124.830 118.700 -0.567 0.000 2.936 170 N HA 0.310 5.053 4.740 0.006 0.000 0.243 170 N C 0.705 176.030 175.510 -0.309 0.000 1.149 170 N CA 0.386 53.065 53.050 -0.619 0.000 0.914 170 N CB 0.915 38.921 38.487 -0.802 0.000 1.179 170 N HN 0.799 nan 8.380 nan 0.000 0.502 171 A N 3.027 125.762 122.820 -0.141 0.000 1.940 171 A HA -0.271 4.053 4.320 0.006 0.000 0.221 171 A C 2.230 179.776 177.584 -0.063 0.000 1.190 171 A CA 2.292 54.285 52.037 -0.074 0.000 0.647 171 A CB -0.917 18.088 19.000 0.007 0.000 0.821 171 A HN 0.672 nan 8.150 nan 0.000 0.457 172 A N -1.376 121.421 122.820 -0.039 0.000 1.985 172 A HA -0.098 4.226 4.320 0.006 0.000 0.223 172 A C 1.682 179.239 177.584 -0.045 0.000 1.189 172 A CA 2.060 54.084 52.037 -0.022 0.000 0.658 172 A CB -0.610 18.392 19.000 0.003 0.000 0.820 172 A HN 1.017 nan 8.150 nan 0.000 0.464 173 S N -0.792 114.853 115.700 -0.091 0.000 2.669 173 S HA 0.653 5.126 4.470 0.006 0.000 0.315 173 S C -0.911 173.622 174.600 -0.112 0.000 1.106 173 S CA -0.595 57.551 58.200 -0.090 0.000 1.107 173 S CB -0.097 63.044 63.200 -0.097 0.000 0.990 173 S HN 0.297 nan 8.310 nan 0.000 0.471 174 I N 5.142 125.668 120.570 -0.073 0.000 2.637 174 I HA 0.282 4.456 4.170 0.006 0.000 0.285 174 I C -2.487 173.614 176.117 -0.026 0.000 1.222 174 I CA -1.627 59.633 61.300 -0.068 0.000 1.067 174 I CB 2.215 40.173 38.000 -0.070 0.000 1.279 174 I HN 0.430 nan 8.210 nan 0.000 0.441 175 P HA 0.119 nan 4.420 nan 0.000 0.264 175 P C -0.240 177.077 177.300 0.029 0.000 1.193 175 P CA -0.059 63.050 63.100 0.014 0.000 0.763 175 P CB 0.504 32.219 31.700 0.025 0.000 0.810 176 S N 1.505 117.228 115.700 0.037 0.000 2.580 176 S HA 0.729 5.203 4.470 0.006 0.000 0.274 176 S C 0.472 175.094 174.600 0.038 0.000 1.329 176 S CA 0.190 58.410 58.200 0.033 0.000 1.036 176 S CB 1.073 64.295 63.200 0.036 0.000 0.919 176 S HN 0.896 nan 8.310 nan 0.000 0.515 177 G N 0.647 109.417 108.800 -0.052 0.000 2.340 177 G HA2 0.283 4.246 3.960 0.006 0.000 0.282 177 G HA3 0.283 4.246 3.960 0.006 0.000 0.282 177 G C -0.278 174.381 174.900 -0.403 0.000 1.312 177 G CA -0.235 44.712 45.100 -0.255 0.000 0.942 177 G HN 0.974 nan 8.290 nan 0.000 0.495 178 S N 0.229 115.467 115.700 -0.770 0.000 2.733 178 S HA 0.275 4.748 4.470 0.006 0.000 0.247 178 S C 0.295 174.662 174.600 -0.388 0.000 1.043 178 S CA -0.334 57.601 58.200 -0.443 0.000 1.066 178 S CB 0.002 63.012 63.200 -0.317 0.000 1.045 178 S HN 0.681 nan 8.310 nan 0.000 0.586 179 H N 2.380 121.431 119.070 -0.031 0.000 2.815 179 H HA 0.206 4.765 4.556 0.005 0.000 0.350 179 H C 0.345 175.660 175.328 -0.022 0.000 1.080 179 H CA 0.127 56.155 56.048 -0.033 0.000 1.433 179 H CB 0.436 30.178 29.762 -0.033 0.000 1.432 179 H HN 0.122 nan 8.280 nan 0.000 0.592 180 K N 2.905 123.346 120.400 0.068 0.000 2.351 180 K HA 0.161 4.485 4.320 0.006 0.000 0.287 180 K C -0.075 176.538 176.600 0.021 0.000 1.068 180 K CA -0.266 56.040 56.287 0.031 0.000 0.998 180 K CB -0.188 32.277 32.500 -0.059 0.000 0.968 180 K HN 0.476 nan 8.250 nan 0.000 0.464 181 V N 0.924 120.864 119.914 0.044 0.000 3.177 181 V HA 0.534 4.657 4.120 0.006 0.000 0.319 181 V C -0.296 175.807 176.094 0.015 0.000 1.125 181 V CA -0.745 61.570 62.300 0.025 0.000 1.029 181 V CB 1.882 33.728 31.823 0.038 0.000 1.119 181 V HN 0.565 nan 8.190 nan 0.000 0.452 182 T N 3.362 117.915 114.554 -0.001 0.000 2.749 182 T HA 0.583 4.936 4.350 0.006 0.000 0.287 182 T C -0.202 174.503 174.700 0.009 0.000 0.970 182 T CA -0.170 61.931 62.100 0.003 0.000 0.980 182 T CB 0.557 69.417 68.868 -0.013 0.000 0.924 182 T HN 0.609 nan 8.240 nan 0.000 0.456 183 L N 3.473 124.716 121.223 0.033 0.000 2.319 183 L HA 0.310 4.654 4.340 0.006 0.000 0.280 183 L C 1.068 177.960 176.870 0.036 0.000 1.099 183 L CA -0.335 54.483 54.840 -0.037 0.000 0.828 183 L CB 0.802 42.810 42.059 -0.085 0.000 1.150 183 L HN 0.740 nan 8.230 nan 0.000 0.442 184 S N -0.760 114.898 115.700 -0.070 0.000 2.754 184 S HA 0.243 4.716 4.470 0.006 0.000 0.247 184 S C 0.193 174.747 174.600 -0.077 0.000 1.031 184 S CA -0.579 57.635 58.200 0.024 0.000 1.014 184 S CB 0.354 63.568 63.200 0.024 0.000 0.918 184 S HN 0.449 nan 8.310 nan 0.000 0.519 185 S N 1.789 117.249 115.700 -0.400 0.000 2.733 185 S HA 0.600 5.073 4.470 0.006 0.000 0.307 185 S C -1.334 172.834 174.600 -0.720 0.000 1.127 185 S CA -0.703 57.252 58.200 -0.409 0.000 1.097 185 S CB 0.321 63.306 63.200 -0.359 0.000 1.003 185 S HN 0.597 nan 8.310 nan 0.000 0.477 186 W N 1.245 122.484 121.300 -0.101 0.000 2.975 186 W HA 0.631 5.298 4.660 0.011 0.000 0.342 186 W C -1.114 175.352 176.519 -0.088 0.000 1.168 186 W CA -0.900 56.392 57.345 -0.088 0.000 1.141 186 W CB 0.841 30.353 29.460 0.087 0.000 1.445 186 W HN 0.424 nan 8.180 nan 0.000 0.560 187 Y N 1.558 122.091 120.300 0.388 0.000 2.420 187 Y HA 0.242 4.793 4.550 0.002 0.000 0.334 187 Y C 1.222 177.307 175.900 0.309 0.000 1.094 187 Y CA -0.986 57.284 58.100 0.283 0.000 1.126 187 Y CB 1.167 39.718 38.460 0.152 0.000 1.217 187 Y HN 0.495 nan 8.280 nan 0.000 0.462 188 H N -0.625 118.622 119.070 0.294 0.000 3.052 188 H HA 0.241 4.799 4.556 0.004 0.000 0.257 188 H C -0.588 174.837 175.328 0.161 0.000 1.193 188 H CA 0.279 56.441 56.048 0.190 0.000 1.072 188 H CB 0.300 30.142 29.762 0.133 0.000 1.685 188 H HN 0.757 nan 8.280 nan 0.000 0.630 189 D N 0.776 121.032 120.400 -0.239 0.000 2.331 189 D HA 0.073 4.717 4.640 0.006 0.000 0.300 189 D C 0.538 176.760 176.300 -0.130 0.000 1.090 189 D CA -0.264 53.599 54.000 -0.229 0.000 0.905 189 D CB 0.577 41.148 40.800 -0.380 0.000 1.600 189 D HN 0.071 nan 8.370 nan 0.000 0.511 190 R N 1.327 121.722 120.500 -0.175 0.000 2.615 190 R HA 0.465 4.808 4.340 0.006 0.000 0.270 190 R C 1.375 177.557 176.300 -0.198 0.000 1.081 190 R CA 0.309 56.259 56.100 -0.249 0.000 1.154 190 R CB 0.410 30.416 30.300 -0.490 0.000 1.063 190 R HN 0.185 nan 8.270 nan 0.000 0.519 191 G N 1.637 110.260 108.800 -0.296 0.000 2.684 191 G HA2 -0.339 3.625 3.960 0.006 0.000 0.332 191 G HA3 -0.339 3.625 3.960 0.006 0.000 0.332 191 G C 0.460 175.234 174.900 -0.210 0.000 1.306 191 G CA 0.838 45.635 45.100 -0.505 0.000 1.002 191 G HN 0.904 nan 8.290 nan 0.000 0.545 192 W N 1.690 123.035 121.300 0.076 0.000 2.800 192 W HA 0.541 5.206 4.660 0.009 0.000 0.249 192 W C 1.889 178.535 176.519 0.212 0.000 1.294 192 W CA -0.354 57.057 57.345 0.110 0.000 1.402 192 W CB -0.045 29.490 29.460 0.125 0.000 1.126 192 W HN 0.693 nan 8.180 nan 0.000 0.652 193 A N 2.522 125.548 122.820 0.345 0.000 2.477 193 A HA 0.409 4.732 4.320 0.006 0.000 0.246 193 A C 0.259 177.994 177.584 0.253 0.000 1.078 193 A CA 0.279 52.495 52.037 0.299 0.000 0.770 193 A CB -0.023 19.133 19.000 0.259 0.000 1.011 193 A HN 0.354 nan 8.150 nan 0.000 0.494 194 K N 0.930 121.507 120.400 0.295 0.000 2.597 194 K HA 0.759 5.082 4.320 0.006 0.000 0.282 194 K C -1.490 175.318 176.600 0.347 0.000 0.975 194 K CA -0.700 55.770 56.287 0.306 0.000 0.867 194 K CB 1.530 34.248 32.500 0.362 0.000 1.465 194 K HN 0.640 nan 8.250 nan 0.000 0.417 195 I N 0.921 121.657 120.570 0.276 0.000 2.667 195 I HA 0.245 4.419 4.170 0.006 0.000 0.288 195 I C -1.884 174.161 176.117 -0.120 0.000 1.267 195 I CA -0.142 61.234 61.300 0.127 0.000 1.055 195 I CB 2.190 40.275 38.000 0.142 0.000 1.294 195 I HN 0.769 nan 8.210 nan 0.000 0.429 196 S N 5.729 121.104 115.700 -0.541 0.000 2.530 196 S HA 0.552 5.025 4.470 0.006 0.000 0.322 196 S C 0.194 174.572 174.600 -0.370 0.000 1.085 196 S CA 0.388 58.219 58.200 -0.615 0.000 1.096 196 S CB 0.897 63.361 63.200 -1.226 0.000 0.988 196 S HN 0.988 nan 8.310 nan 0.000 0.466 197 N N 3.553 122.145 118.700 -0.180 0.000 1.829 197 N HA -0.226 4.518 4.740 0.006 0.000 0.213 197 N C -0.260 175.220 175.510 -0.050 0.000 0.597 197 N CA 2.091 55.089 53.050 -0.086 0.000 4.299 197 N CB -1.753 36.698 38.487 -0.059 0.000 0.708 197 N HN 0.679 nan 8.380 nan 0.000 0.229 198 M N 0.833 120.407 119.600 -0.044 0.000 2.228 198 M HA 0.185 4.669 4.480 0.006 0.000 0.303 198 M C 0.760 177.029 176.300 -0.053 0.000 1.099 198 M CA 1.117 56.394 55.300 -0.039 0.000 1.171 198 M CB 0.363 32.940 32.600 -0.038 0.000 1.412 198 M HN 0.562 nan 8.290 nan 0.000 0.447 199 T N -0.285 114.234 114.554 -0.058 0.000 2.916 199 T HA 0.674 5.027 4.350 0.006 0.000 0.292 199 T C -1.186 173.468 174.700 -0.078 0.000 1.055 199 T CA -1.097 60.962 62.100 -0.069 0.000 1.009 199 T CB 1.623 70.458 68.868 -0.055 0.000 1.118 199 T HN 0.539 nan 8.240 nan 0.000 0.497 200 L N 2.293 123.450 121.223 -0.110 0.000 2.294 200 L HA 0.709 5.052 4.340 0.006 0.000 0.283 200 L C -0.153 176.684 176.870 -0.055 0.000 1.015 200 L CA -0.048 54.742 54.840 -0.083 0.000 0.831 200 L CB 1.486 43.467 42.059 -0.130 0.000 1.217 200 L HN 0.846 nan 8.230 nan 0.000 0.420 201 S N 5.650 121.341 115.700 -0.015 0.000 2.532 201 S HA 0.457 4.931 4.470 0.006 0.000 0.256 201 S C -0.511 174.102 174.600 0.022 0.000 1.298 201 S CA -0.528 57.669 58.200 -0.006 0.000 1.166 201 S CB -0.455 62.736 63.200 -0.015 0.000 1.022 201 S HN 0.757 nan 8.310 nan 0.000 0.480 202 N N 3.238 121.959 118.700 0.036 0.000 2.681 202 N HA -0.171 4.572 4.740 0.006 0.000 0.259 202 N C 0.846 176.417 175.510 0.102 0.000 1.066 202 N CA 1.086 54.167 53.050 0.051 0.000 0.717 202 N CB -1.525 36.976 38.487 0.023 0.000 0.885 202 N HN 1.335 nan 8.380 nan 0.000 0.547 203 G N -0.829 108.093 108.800 0.203 0.000 2.186 203 G HA2 -0.363 3.600 3.960 0.006 0.000 0.266 203 G HA3 -0.363 3.600 3.960 0.006 0.000 0.266 203 G C -0.003 175.035 174.900 0.231 0.000 0.982 203 G CA 0.936 46.271 45.100 0.391 0.000 0.670 203 G HN 0.453 nan 8.290 nan 0.000 0.533 204 K N -0.130 120.340 120.400 0.116 0.000 2.265 204 K HA 0.478 4.801 4.320 0.006 0.000 0.267 204 K C -0.366 176.255 176.600 0.036 0.000 0.994 204 K CA -1.020 55.295 56.287 0.046 0.000 0.860 204 K CB 1.933 34.437 32.500 0.006 0.000 1.099 204 K HN 0.182 nan 8.250 nan 0.000 0.448 205 L N 4.382 125.630 121.223 0.042 0.000 2.334 205 L HA 0.220 4.563 4.340 0.006 0.000 0.286 205 L C 0.287 177.121 176.870 -0.061 0.000 1.108 205 L CA -0.082 54.756 54.840 -0.004 0.000 0.875 205 L CB 0.074 42.147 42.059 0.023 0.000 1.246 205 L HN 0.457 nan 8.230 nan 0.000 0.439 206 R N 3.343 123.804 120.500 -0.065 0.000 2.490 206 R HA 0.498 4.842 4.340 0.006 0.000 0.280 206 R C -1.127 175.110 176.300 -0.105 0.000 1.077 206 R CA -0.530 55.522 56.100 -0.080 0.000 1.065 206 R CB 0.939 31.204 30.300 -0.057 0.000 1.003 206 R HN 0.484 nan 8.270 nan 0.000 0.470 207 V N 4.799 124.635 119.914 -0.131 0.000 2.439 207 V HA 0.173 4.296 4.120 0.006 0.000 0.282 207 V C 0.114 176.169 176.094 -0.064 0.000 1.039 207 V CA -0.440 61.770 62.300 -0.149 0.000 0.913 207 V CB 1.572 33.248 31.823 -0.244 0.000 0.983 207 V HN 0.898 nan 8.190 nan 0.000 0.460 208 N N 3.548 122.238 118.700 -0.017 0.000 2.177 208 N HA 0.126 4.869 4.740 0.006 0.000 0.218 208 N C -0.078 175.450 175.510 0.030 0.000 1.182 208 N CA 0.033 53.084 53.050 0.000 0.000 0.882 208 N CB 1.213 39.698 38.487 -0.004 0.000 1.052 208 N HN 0.794 nan 8.380 nan 0.000 0.519 209 Q N 1.009 120.856 119.800 0.077 0.000 2.263 209 Q HA 0.217 4.560 4.340 0.006 0.000 0.262 209 Q C -1.885 174.202 176.000 0.145 0.000 0.984 209 Q CA -0.561 55.301 55.803 0.097 0.000 0.813 209 Q CB 1.376 30.177 28.738 0.105 0.000 1.299 209 Q HN -0.090 nan 8.270 nan 0.000 0.428 210 D N 1.714 122.152 120.400 0.063 0.000 2.423 210 D HA 0.568 5.211 4.640 0.006 0.000 0.238 210 D C 0.265 176.580 176.300 0.025 0.000 1.142 210 D CA 1.677 55.698 54.000 0.034 0.000 0.884 210 D CB 1.104 41.885 40.800 -0.032 0.000 1.199 210 D HN 0.791 nan 8.370 nan 0.000 0.438 211 G N -0.212 108.572 108.800 -0.027 0.000 2.337 211 G HA2 0.263 4.227 3.960 0.006 0.000 0.298 211 G HA3 0.263 4.227 3.960 0.006 0.000 0.298 211 G C -1.786 172.998 174.900 -0.193 0.000 1.335 211 G CA -1.079 43.924 45.100 -0.161 0.000 0.875 211 G HN 0.218 nan 8.290 nan 0.000 0.579 212 F N 1.328 121.234 119.950 -0.072 0.000 2.334 212 F HA 0.641 5.172 4.527 0.006 0.000 0.367 212 F C -0.127 175.481 175.800 -0.319 0.000 1.115 212 F CA -0.558 57.290 58.000 -0.253 0.000 1.116 212 F CB 0.921 39.703 39.000 -0.363 0.000 1.230 212 F HN 0.318 nan 8.300 nan 0.000 0.484 213 Y N 1.616 121.813 120.300 -0.172 0.000 2.488 213 Y HA 0.383 4.937 4.550 0.006 0.000 0.325 213 Y C -0.563 175.252 175.900 -0.141 0.000 1.204 213 Y CA -1.465 56.563 58.100 -0.120 0.000 1.229 213 Y CB 0.824 39.250 38.460 -0.057 0.000 1.274 213 Y HN 0.429 nan 8.280 nan 0.000 0.493 214 Y N 2.150 122.337 120.300 -0.188 0.000 2.331 214 Y HA 0.607 5.161 4.550 0.006 0.000 0.338 214 Y C -1.404 174.495 175.900 -0.001 0.000 0.992 214 Y CA -1.164 56.860 58.100 -0.128 0.000 1.121 214 Y CB 0.519 38.722 38.460 -0.429 0.000 1.184 214 Y HN 0.456 nan 8.280 nan 0.000 0.469 215 L N 8.011 129.071 121.223 -0.272 0.000 2.329 215 L HA 0.514 4.857 4.340 0.006 0.000 0.279 215 L C -1.229 175.485 176.870 -0.260 0.000 1.014 215 L CA -1.158 53.562 54.840 -0.200 0.000 0.814 215 L CB 1.287 43.244 42.059 -0.169 0.000 1.257 215 L HN 0.706 nan 8.230 nan 0.000 0.424 216 Y N 1.288 121.545 120.300 -0.071 0.000 2.588 216 Y HA 0.922 5.476 4.550 0.006 0.000 0.343 216 Y C -1.002 174.988 175.900 0.148 0.000 1.065 216 Y CA -1.248 56.869 58.100 0.027 0.000 1.038 216 Y CB 1.779 40.364 38.460 0.209 0.000 1.297 216 Y HN 0.601 nan 8.280 nan 0.000 0.467 217 A N 2.203 125.167 122.820 0.240 0.000 2.574 217 A HA 0.688 5.011 4.320 0.006 0.000 0.297 217 A C -2.083 175.506 177.584 0.008 0.000 1.062 217 A CA -0.789 51.312 52.037 0.108 0.000 0.686 217 A CB 1.886 20.884 19.000 -0.004 0.000 1.285 217 A HN 0.881 nan 8.150 nan 0.000 0.403 218 N N 0.708 119.251 118.700 -0.263 0.000 2.352 218 N HA 0.669 5.412 4.740 0.006 0.000 0.291 218 N C -1.531 173.785 175.510 -0.324 0.000 1.040 218 N CA -0.377 52.448 53.050 -0.374 0.000 0.864 218 N CB 1.119 39.122 38.487 -0.807 0.000 1.440 218 N HN 0.452 nan 8.380 nan 0.000 0.483 219 I N 2.779 123.207 120.570 -0.237 0.000 2.478 219 I HA 0.358 4.531 4.170 0.006 0.000 0.287 219 I C -0.582 175.300 176.117 -0.391 0.000 1.042 219 I CA -0.612 60.507 61.300 -0.302 0.000 1.067 219 I CB 1.033 38.833 38.000 -0.333 0.000 1.233 219 I HN 0.545 nan 8.210 nan 0.000 0.431 220 C N 6.328 125.401 119.300 -0.378 0.000 2.382 220 C HA 0.673 5.137 4.460 0.006 0.000 0.327 220 C C -0.161 174.556 174.990 -0.456 0.000 1.250 220 C CA -0.420 58.389 59.018 -0.348 0.000 1.707 220 C CB 0.711 28.457 27.740 0.011 0.000 2.272 220 C HN 0.496 nan 8.230 nan 0.000 0.506 221 F N 2.649 122.458 119.950 -0.234 0.000 2.532 221 F HA 0.784 5.314 4.527 0.005 0.000 0.321 221 F C 0.297 176.140 175.800 0.073 0.000 1.089 221 F CA -0.586 57.412 58.000 -0.003 0.000 0.926 221 F CB 1.458 40.487 39.000 0.047 0.000 1.168 221 F HN 0.591 nan 8.300 nan 0.000 0.459 222 R N 0.539 121.335 120.500 0.494 0.000 2.604 222 R HA 0.610 4.953 4.340 0.006 0.000 0.270 222 R C -2.206 174.364 176.300 0.450 0.000 1.052 222 R CA -0.968 55.352 56.100 0.366 0.000 0.902 222 R CB 1.146 31.751 30.300 0.508 0.000 1.233 222 R HN 0.657 nan 8.270 nan 0.000 0.455 223 H N 1.029 120.131 119.070 0.053 0.000 2.667 223 H HA 0.486 5.045 4.556 0.005 0.000 0.353 223 H C -1.519 173.915 175.328 0.178 0.000 1.072 223 H CA -0.723 55.452 56.048 0.212 0.000 1.214 223 H CB 1.249 31.214 29.762 0.339 0.000 1.600 223 H HN 0.660 nan 8.280 nan 0.000 0.527 224 H N 4.331 123.175 119.070 -0.377 0.000 2.547 224 H HA 0.129 4.689 4.556 0.007 0.000 0.342 224 H C 0.778 175.819 175.328 -0.479 0.000 1.048 224 H CA 0.010 55.948 56.048 -0.183 0.000 1.204 224 H CB 1.303 31.107 29.762 0.068 0.000 1.493 224 H HN 1.003 nan 8.280 nan 0.000 0.511 225 E N 1.874 122.010 120.200 -0.107 0.000 2.208 225 E HA -0.235 4.118 4.350 0.006 0.000 0.202 225 E C 0.718 177.389 176.600 0.118 0.000 1.014 225 E CA 1.942 58.370 56.400 0.047 0.000 0.819 225 E CB -0.092 29.675 29.700 0.111 0.000 0.735 225 E HN 0.504 nan 8.360 nan 0.000 0.469 226 T N 1.031 115.686 114.554 0.168 0.000 2.635 226 T HA -0.166 4.187 4.350 0.006 0.000 0.267 226 T C 2.016 176.752 174.700 0.060 0.000 1.040 226 T CA 1.773 63.901 62.100 0.046 0.000 1.156 226 T CB -0.383 68.402 68.868 -0.138 0.000 0.863 226 T HN 0.239 nan 8.240 nan 0.000 0.430 227 S N 0.435 116.183 115.700 0.081 0.000 2.537 227 S HA 0.281 4.755 4.470 0.006 0.000 0.240 227 S C 1.357 176.069 174.600 0.188 0.000 0.981 227 S CA 0.541 58.821 58.200 0.133 0.000 0.948 227 S CB -0.465 62.847 63.200 0.187 0.000 0.759 227 S HN 0.899 nan 8.310 nan 0.000 0.531 228 G N 0.405 109.333 108.800 0.213 0.000 2.395 228 G HA2 0.019 3.983 3.960 0.006 0.000 0.201 228 G HA3 0.019 3.983 3.960 0.006 0.000 0.201 228 G C -0.603 174.513 174.900 0.359 0.000 1.206 228 G CA -0.196 45.038 45.100 0.223 0.000 1.210 228 G HN 0.450 nan 8.290 nan 0.000 0.557 229 S N -0.728 115.127 115.700 0.257 0.000 2.548 229 S HA 0.674 5.147 4.470 0.006 0.000 0.286 229 S C 0.326 174.885 174.600 -0.067 0.000 1.098 229 S CA 0.328 58.632 58.200 0.172 0.000 0.930 229 S CB 1.184 64.462 63.200 0.129 0.000 1.070 229 S HN 2.097 nan 8.310 nan 0.000 0.480 230 V N 3.235 122.946 119.914 -0.338 0.000 2.843 230 V HA 0.286 4.409 4.120 0.006 0.000 0.305 230 V C -1.472 174.540 176.094 -0.137 0.000 1.120 230 V CA -0.420 61.701 62.300 -0.299 0.000 1.254 230 V CB -0.160 31.495 31.823 -0.279 0.000 0.901 230 V HN 0.872 nan 8.190 nan 0.000 0.503 231 P HA 0.151 nan 4.420 nan 0.000 0.256 231 P C 0.261 177.509 177.300 -0.088 0.000 1.335 231 P CA 0.617 63.665 63.100 -0.086 0.000 0.808 231 P CB -0.013 31.633 31.700 -0.091 0.000 1.305 232 T N -1.573 112.920 114.554 -0.102 0.000 3.588 232 T HA 0.082 4.435 4.350 0.006 0.000 0.428 232 T C 0.028 174.678 174.700 -0.084 0.000 1.584 232 T CA -0.449 61.601 62.100 -0.083 0.000 1.128 232 T CB 0.458 69.268 68.868 -0.096 0.000 1.488 232 T HN -0.340 nan 8.240 nan 0.000 0.460 233 D N 1.821 122.202 120.400 -0.031 0.000 2.205 233 D HA -0.065 4.579 4.640 0.006 0.000 0.190 233 D C 0.280 176.596 176.300 0.026 0.000 1.002 233 D CA 2.011 56.014 54.000 0.005 0.000 0.848 233 D CB -0.075 40.742 40.800 0.028 0.000 0.975 233 D HN 0.520 nan 8.370 nan 0.000 0.449 234 Y N 1.015 121.232 120.300 -0.138 0.000 2.425 234 Y HA 0.361 4.915 4.550 0.006 0.000 0.347 234 Y C -0.156 175.604 175.900 -0.232 0.000 0.976 234 Y CA -0.915 57.078 58.100 -0.179 0.000 1.190 234 Y CB 0.040 38.420 38.460 -0.134 0.000 1.136 234 Y HN -0.095 nan 8.280 nan 0.000 0.517 235 L N 2.530 123.430 121.223 -0.538 0.000 2.341 235 L HA 0.711 5.055 4.340 0.006 0.000 0.267 235 L C -1.034 175.427 176.870 -0.681 0.000 1.009 235 L CA -1.320 53.194 54.840 -0.543 0.000 0.819 235 L CB 2.134 43.867 42.059 -0.543 0.000 1.323 235 L HN 0.364 nan 8.230 nan 0.000 0.425 236 Q N 2.429 121.917 119.800 -0.520 0.000 2.331 236 Q HA 0.535 4.878 4.340 0.006 0.000 0.257 236 Q C -1.175 174.505 176.000 -0.535 0.000 0.957 236 Q CA -0.210 55.308 55.803 -0.475 0.000 0.923 236 Q CB 2.039 30.607 28.738 -0.284 0.000 1.212 236 Q HN 0.534 nan 8.270 nan 0.000 0.443 237 L N 4.286 125.137 121.223 -0.621 0.000 2.321 237 L HA 0.437 4.781 4.340 0.006 0.000 0.272 237 L C -0.672 176.033 176.870 -0.276 0.000 1.050 237 L CA -0.297 54.087 54.840 -0.760 0.000 0.893 237 L CB 0.167 41.666 42.059 -0.933 0.000 1.272 237 L HN 0.480 nan 8.230 nan 0.000 0.435 238 M N 2.981 122.489 119.600 -0.154 0.000 2.598 238 M HA 0.542 5.025 4.480 0.006 0.000 0.317 238 M C -0.714 175.556 176.300 -0.050 0.000 1.179 238 M CA -0.751 54.469 55.300 -0.133 0.000 0.936 238 M CB 2.803 35.264 32.600 -0.232 0.000 1.713 238 M HN 0.181 nan 8.290 nan 0.000 0.460 239 V N 3.226 122.983 119.914 -0.261 0.000 2.656 239 V HA 0.640 4.764 4.120 0.006 0.000 0.307 239 V C -2.019 173.829 176.094 -0.410 0.000 1.051 239 V CA -0.355 61.845 62.300 -0.166 0.000 0.893 239 V CB 2.128 33.911 31.823 -0.068 0.000 0.999 239 V HN 0.762 nan 8.190 nan 0.000 0.426 240 Y N 4.105 124.390 120.300 -0.026 0.000 2.391 240 Y HA 0.605 5.158 4.550 0.005 0.000 0.341 240 Y C -0.052 175.786 175.900 -0.104 0.000 0.965 240 Y CA -0.985 57.086 58.100 -0.049 0.000 1.067 240 Y CB 2.271 40.705 38.460 -0.044 0.000 1.199 240 Y HN 0.346 nan 8.280 nan 0.000 0.450 241 V N 5.233 125.150 119.914 0.006 0.000 2.288 241 V HA 0.359 4.482 4.120 0.006 0.000 0.266 241 V C -0.118 175.907 176.094 -0.115 0.000 1.048 241 V CA -0.731 61.498 62.300 -0.119 0.000 0.842 241 V CB 0.441 32.163 31.823 -0.168 0.000 1.064 241 V HN 0.616 nan 8.190 nan 0.000 0.472 242 V N 2.469 122.315 119.914 -0.114 0.000 2.713 242 V HA 0.700 4.824 4.120 0.006 0.000 0.307 242 V C -0.314 175.700 176.094 -0.135 0.000 1.052 242 V CA -0.885 61.355 62.300 -0.101 0.000 0.967 242 V CB 1.767 33.540 31.823 -0.082 0.000 1.019 242 V HN 0.756 nan 8.190 nan 0.000 0.459 243 K N 2.289 122.631 120.400 -0.097 0.000 2.376 243 K HA 0.670 4.994 4.320 0.006 0.000 0.257 243 K C -0.289 176.281 176.600 -0.050 0.000 0.939 243 K CA -0.110 56.123 56.287 -0.090 0.000 0.809 243 K CB 1.856 34.303 32.500 -0.089 0.000 1.121 243 K HN 1.171 nan 8.250 nan 0.000 0.425 244 T N -0.949 113.566 114.554 -0.066 0.000 2.807 244 T HA 0.578 4.932 4.350 0.006 0.000 0.277 244 T C -0.599 174.076 174.700 -0.042 0.000 1.006 244 T CA -0.800 61.264 62.100 -0.060 0.000 1.006 244 T CB 1.659 70.483 68.868 -0.074 0.000 1.274 244 T HN 0.358 nan 8.240 nan 0.000 0.569 245 S N -1.073 114.604 115.700 -0.039 0.000 2.537 245 S HA 0.500 4.974 4.470 0.006 0.000 0.270 245 S C 0.168 174.750 174.600 -0.031 0.000 1.142 245 S CA -0.704 57.478 58.200 -0.030 0.000 0.870 245 S CB 1.544 64.737 63.200 -0.012 0.000 1.112 245 S HN 0.791 nan 8.310 nan 0.000 0.466 246 I N 4.341 124.894 120.570 -0.029 0.000 2.480 246 I HA 0.255 4.429 4.170 0.006 0.000 0.251 246 I C 1.826 177.930 176.117 -0.021 0.000 1.124 246 I CA 1.525 62.809 61.300 -0.026 0.000 1.444 246 I CB -0.236 37.749 38.000 -0.025 0.000 1.098 246 I HN 0.728 nan 8.210 nan 0.000 0.428 247 K N 0.296 120.685 120.400 -0.018 0.000 2.283 247 K HA 0.087 4.411 4.320 0.006 0.000 0.202 247 K C 0.608 177.201 176.600 -0.011 0.000 1.048 247 K CA 0.934 57.212 56.287 -0.014 0.000 0.948 247 K CB 0.316 32.809 32.500 -0.012 0.000 0.742 247 K HN 0.322 nan 8.250 nan 0.000 0.458 248 I N 0.517 121.080 120.570 -0.012 0.000 2.586 248 I HA 0.143 4.316 4.170 0.006 0.000 0.288 248 I C -2.397 173.707 176.117 -0.021 0.000 1.147 248 I CA -2.527 58.768 61.300 -0.009 0.000 1.047 248 I CB 2.250 40.254 38.000 0.007 0.000 1.244 248 I HN -0.149 nan 8.210 nan 0.000 0.429 249 P HA -0.058 nan 4.420 nan 0.000 0.236 249 P C 0.389 177.645 177.300 -0.075 0.000 1.172 249 P CA 0.396 63.468 63.100 -0.048 0.000 0.759 249 P CB -0.333 31.342 31.700 -0.042 0.000 0.843 250 S N -0.827 114.828 115.700 -0.074 0.000 2.576 250 S HA 0.275 4.749 4.470 0.006 0.000 0.272 250 S C 0.275 174.712 174.600 -0.272 0.000 1.352 250 S CA -0.412 57.696 58.200 -0.153 0.000 1.021 250 S CB 0.589 63.756 63.200 -0.055 0.000 0.887 250 S HN 0.112 nan 8.310 nan 0.000 0.542 251 S N 0.801 116.191 115.700 -0.516 0.000 2.541 251 S HA 0.579 5.052 4.470 0.006 0.000 0.280 251 S C -1.633 172.493 174.600 -0.790 0.000 1.112 251 S CA -0.742 57.171 58.200 -0.478 0.000 0.925 251 S CB 0.653 63.697 63.200 -0.261 0.000 1.067 251 S HN 0.823 nan 8.310 nan 0.000 0.479 252 H N 2.254 121.291 119.070 -0.056 0.000 2.996 252 H HA 0.386 4.946 4.556 0.006 0.000 0.368 252 H C -1.270 174.026 175.328 -0.054 0.000 1.185 252 H CA -0.821 55.201 56.048 -0.044 0.000 1.160 252 H CB 1.407 31.148 29.762 -0.035 0.000 1.820 252 H HN 0.537 nan 8.280 nan 0.000 0.547 253 N N 1.352 120.112 118.700 0.101 0.000 2.426 253 N HA 0.240 4.984 4.740 0.006 0.000 0.275 253 N C 0.971 176.514 175.510 0.055 0.000 1.019 253 N CA -0.417 52.669 53.050 0.060 0.000 0.941 253 N CB 1.727 40.269 38.487 0.092 0.000 1.123 253 N HN 0.425 nan 8.380 nan 0.000 0.486 254 L N 0.627 121.833 121.223 -0.027 0.000 2.286 254 L HA 0.372 4.716 4.340 0.006 0.000 0.203 254 L C 0.324 177.257 176.870 0.105 0.000 1.068 254 L CA 0.837 55.643 54.840 -0.056 0.000 0.811 254 L CB 0.070 41.780 42.059 -0.582 0.000 0.989 254 L HN 0.364 nan 8.230 nan 0.000 0.467 255 M N -0.660 118.964 119.600 0.039 0.000 2.550 255 M HA 0.405 4.888 4.480 0.006 0.000 0.292 255 M C -1.071 175.249 176.300 0.033 0.000 1.221 255 M CA -0.389 54.957 55.300 0.077 0.000 0.873 255 M CB 3.363 36.010 32.600 0.078 0.000 1.727 255 M HN -0.199 nan 8.290 nan 0.000 0.459 256 K N 0.706 121.113 120.400 0.011 0.000 2.498 256 K HA 0.868 5.191 4.320 0.006 0.000 0.254 256 K C -1.447 175.101 176.600 -0.087 0.000 0.933 256 K CA -0.450 55.784 56.287 -0.088 0.000 0.806 256 K CB 2.824 35.305 32.500 -0.032 0.000 1.301 256 K HN 0.938 nan 8.250 nan 0.000 0.432 257 G N 0.332 109.037 108.800 -0.157 0.000 2.601 257 G HA2 0.696 4.659 3.960 0.006 0.000 0.291 257 G HA3 0.696 4.659 3.960 0.006 0.000 0.291 257 G C -0.848 174.002 174.900 -0.083 0.000 1.456 257 G CA -0.057 45.001 45.100 -0.070 0.000 0.804 257 G HN 0.903 nan 8.290 nan 0.000 0.499 258 G N -1.068 107.739 108.800 0.012 0.000 2.339 258 G HA2 0.693 4.657 3.960 0.006 0.000 0.275 258 G HA3 0.693 4.657 3.960 0.006 0.000 0.275 258 G C -0.469 174.447 174.900 0.028 0.000 1.323 258 G CA 0.727 45.870 45.100 0.071 0.000 0.927 258 G HN 2.639 nan 8.290 nan 0.000 0.486 259 S N -1.839 113.775 115.700 -0.143 0.000 2.614 259 S HA 0.655 5.128 4.470 0.006 0.000 0.280 259 S C -0.546 173.755 174.600 -0.498 0.000 1.111 259 S CA 0.484 58.510 58.200 -0.289 0.000 0.847 259 S CB 0.927 63.947 63.200 -0.299 0.000 1.079 259 S HN 2.285 nan 8.310 nan 0.000 0.452 260 T N 1.142 115.416 114.554 -0.466 0.000 2.832 260 T HA 0.659 5.013 4.350 0.006 0.000 0.296 260 T C -0.614 173.577 174.700 -0.848 0.000 0.968 260 T CA -0.610 61.042 62.100 -0.745 0.000 1.107 260 T CB 0.491 68.876 68.868 -0.805 0.000 0.916 260 T HN 0.619 nan 8.240 nan 0.000 0.517 261 K N 2.795 122.605 120.400 -0.984 0.000 2.427 261 K HA 0.341 4.665 4.320 0.006 0.000 0.252 261 K C -0.805 175.457 176.600 -0.563 0.000 0.931 261 K CA -0.770 55.105 56.287 -0.687 0.000 0.793 261 K CB 2.150 34.202 32.500 -0.747 0.000 1.211 261 K HN 0.657 nan 8.250 nan 0.000 0.426 262 N N 2.537 121.221 118.700 -0.025 0.000 2.437 262 N HA 0.092 4.835 4.740 0.006 0.000 0.243 262 N C -0.718 174.932 175.510 0.233 0.000 1.041 262 N CA -0.117 53.037 53.050 0.173 0.000 0.940 262 N CB 0.364 39.025 38.487 0.290 0.000 1.133 262 N HN 0.453 nan 8.380 nan 0.000 0.506 263 W N 2.469 123.584 121.300 -0.308 0.000 2.570 263 W HA 0.220 4.883 4.660 0.004 0.000 0.410 263 W C 0.579 176.861 176.519 -0.396 0.000 0.889 263 W CA -0.875 56.051 57.345 -0.698 0.000 2.386 263 W CB -0.832 28.119 29.460 -0.848 0.000 1.228 263 W HN 0.329 nan 8.180 nan 0.000 0.692 264 S N 0.062 115.797 115.700 0.058 0.000 2.586 264 S HA 0.884 5.358 4.470 0.006 0.000 0.274 264 S C 0.546 175.227 174.600 0.135 0.000 1.281 264 S CA 0.501 58.751 58.200 0.084 0.000 1.035 264 S CB 2.444 65.682 63.200 0.065 0.000 0.962 264 S HN 0.533 nan 8.310 nan 0.000 0.512 265 G N 1.887 110.769 108.800 0.137 0.000 2.306 265 G HA2 -0.086 3.877 3.960 0.006 0.000 0.262 265 G HA3 -0.086 3.877 3.960 0.006 0.000 0.262 265 G C -0.242 174.744 174.900 0.144 0.000 1.263 265 G CA -0.179 45.000 45.100 0.132 0.000 1.088 265 G HN 1.101 nan 8.290 nan 0.000 0.489 266 N N -0.366 118.398 118.700 0.106 0.000 2.203 266 N HA 0.149 4.892 4.740 0.006 0.000 0.207 266 N C 0.533 176.066 175.510 0.038 0.000 1.130 266 N CA 0.625 53.722 53.050 0.078 0.000 0.861 266 N CB 0.556 39.074 38.487 0.052 0.000 1.005 266 N HN 0.499 nan 8.380 nan 0.000 0.507 267 S N 1.680 117.393 115.700 0.022 0.000 2.555 267 S HA -0.064 4.409 4.470 0.006 0.000 0.293 267 S C 1.250 175.714 174.600 -0.225 0.000 1.248 267 S CA -0.200 57.916 58.200 -0.140 0.000 1.096 267 S CB 1.131 64.156 63.200 -0.291 0.000 0.881 267 S HN 0.402 nan 8.310 nan 0.000 0.498 268 E N 2.430 122.533 120.200 -0.161 0.000 2.097 268 E HA -0.210 4.144 4.350 0.006 0.000 0.196 268 E C -0.000 176.431 176.600 -0.282 0.000 1.000 268 E CA 1.140 57.449 56.400 -0.152 0.000 0.804 268 E CB 0.152 29.791 29.700 -0.103 0.000 0.740 268 E HN 0.552 nan 8.360 nan 0.000 0.454 269 F N 0.143 119.741 119.950 -0.587 0.000 2.576 269 F HA 0.409 4.939 4.527 0.005 0.000 0.313 269 F C -0.934 174.398 175.800 -0.780 0.000 1.078 269 F CA -0.905 56.703 58.000 -0.654 0.000 0.921 269 F CB 1.698 40.382 39.000 -0.527 0.000 1.232 269 F HN -0.080 nan 8.300 nan 0.000 0.459 270 H N 4.874 123.111 119.070 -1.388 0.000 2.768 270 H HA 0.515 5.074 4.556 0.005 0.000 0.371 270 H C -1.715 172.680 175.328 -1.554 0.000 1.151 270 H CA -0.585 54.549 56.048 -1.524 0.000 1.165 270 H CB 2.497 30.948 29.762 -2.184 0.000 1.722 270 H HN 0.674 nan 8.280 nan 0.000 0.543 271 F N 2.485 121.930 119.950 -0.842 0.000 2.641 271 F HA 0.439 4.969 4.527 0.005 0.000 0.308 271 F C -2.081 173.917 175.800 0.330 0.000 1.105 271 F CA -0.664 57.205 58.000 -0.218 0.000 0.964 271 F CB 1.924 40.847 39.000 -0.128 0.000 1.294 271 F HN 0.483 nan 8.300 nan 0.000 0.442 272 Y N 3.664 123.645 120.300 -0.531 0.000 2.357 272 Y HA 0.517 5.070 4.550 0.005 0.000 0.319 272 Y C -1.613 174.118 175.900 -0.282 0.000 1.225 272 Y CA -0.598 57.432 58.100 -0.117 0.000 1.095 272 Y CB 1.309 39.907 38.460 0.231 0.000 1.302 272 Y HN 0.733 nan 8.280 nan 0.000 0.429 273 S N 5.635 120.809 115.700 -0.878 0.000 2.638 273 S HA 0.936 5.409 4.470 0.006 0.000 0.302 273 S C -1.148 173.025 174.600 -0.711 0.000 1.096 273 S CA -0.802 57.033 58.200 -0.608 0.000 0.953 273 S CB 2.283 65.399 63.200 -0.141 0.000 1.107 273 S HN 0.594 nan 8.310 nan 0.000 0.503 274 I N 1.458 121.817 120.570 -0.353 0.000 2.569 274 I HA 0.476 4.649 4.170 0.006 0.000 0.290 274 I C -0.622 175.443 176.117 -0.085 0.000 1.088 274 I CA -0.676 60.514 61.300 -0.183 0.000 1.047 274 I CB 2.087 40.055 38.000 -0.052 0.000 1.237 274 I HN 0.671 nan 8.210 nan 0.000 0.421 275 N N 4.196 122.885 118.700 -0.018 0.000 2.362 275 N HA 0.780 5.523 4.740 0.006 0.000 0.299 275 N C -1.884 173.662 175.510 0.060 0.000 1.170 275 N CA -0.408 52.662 53.050 0.033 0.000 0.825 275 N CB 3.050 41.581 38.487 0.074 0.000 1.299 275 N HN 0.442 nan 8.380 nan 0.000 0.502 276 V N 0.277 120.248 119.914 0.095 0.000 3.036 276 V HA 0.731 4.854 4.120 0.006 0.000 0.288 276 V C -0.717 175.452 176.094 0.126 0.000 1.407 276 V CA -0.296 62.060 62.300 0.094 0.000 0.983 276 V CB 1.552 33.401 31.823 0.043 0.000 1.128 276 V HN 0.896 nan 8.190 nan 0.000 0.439 277 G N 2.404 111.277 108.800 0.123 0.000 2.660 277 G HA2 0.918 4.881 3.960 0.006 0.000 0.290 277 G HA3 0.918 4.881 3.960 0.006 0.000 0.290 277 G C -0.523 174.403 174.900 0.043 0.000 1.432 277 G CA -0.072 45.035 45.100 0.011 0.000 0.807 277 G HN 1.708 nan 8.290 nan 0.000 0.485 278 G N -1.543 107.154 108.800 -0.171 0.000 2.411 278 G HA2 0.527 4.491 3.960 0.006 0.000 0.295 278 G HA3 0.527 4.491 3.960 0.006 0.000 0.295 278 G C -1.983 172.985 174.900 0.113 0.000 1.542 278 G CA -0.740 44.414 45.100 0.091 0.000 0.814 278 G HN 0.951 nan 8.290 nan 0.000 0.557 279 F N 0.990 120.886 119.950 -0.090 0.000 2.411 279 F HA 0.820 5.351 4.527 0.006 0.000 0.350 279 F C -0.847 174.785 175.800 -0.279 0.000 1.114 279 F CA -0.965 57.046 58.000 0.018 0.000 1.135 279 F CB 0.579 39.576 39.000 -0.006 0.000 1.120 279 F HN 0.288 nan 8.300 nan 0.000 0.495 280 F N 4.306 124.122 119.950 -0.223 0.000 2.613 280 F HA 0.389 4.920 4.527 0.007 0.000 0.314 280 F C -0.466 175.332 175.800 -0.003 0.000 1.075 280 F CA -1.180 56.782 58.000 -0.064 0.000 0.945 280 F CB 1.792 40.766 39.000 -0.044 0.000 1.310 280 F HN 0.205 nan 8.300 nan 0.000 0.467 281 K N 3.397 123.994 120.400 0.327 0.000 2.234 281 K HA 0.661 4.984 4.320 0.006 0.000 0.277 281 K C -1.716 174.888 176.600 0.006 0.000 1.038 281 K CA -0.207 56.134 56.287 0.090 0.000 0.888 281 K CB 0.566 33.129 32.500 0.105 0.000 1.091 281 K HN 0.668 nan 8.250 nan 0.000 0.467 282 L N 4.457 125.649 121.223 -0.051 0.000 2.386 282 L HA 0.548 4.891 4.340 0.006 0.000 0.271 282 L C -0.181 176.648 176.870 -0.068 0.000 0.993 282 L CA -1.222 53.574 54.840 -0.073 0.000 0.819 282 L CB 1.861 43.807 42.059 -0.188 0.000 1.294 282 L HN 0.494 nan 8.230 nan 0.000 0.414 283 R N 1.678 122.134 120.500 -0.073 0.000 2.474 283 R HA 0.608 4.951 4.340 0.006 0.000 0.295 283 R C -0.255 176.015 176.300 -0.051 0.000 0.980 283 R CA -0.842 55.226 56.100 -0.054 0.000 0.934 283 R CB 1.744 32.016 30.300 -0.047 0.000 1.101 283 R HN 0.729 nan 8.270 nan 0.000 0.469 284 A N 0.784 123.587 122.820 -0.029 0.000 2.567 284 A HA 0.357 4.680 4.320 0.006 0.000 0.240 284 A C 1.308 178.870 177.584 -0.037 0.000 1.053 284 A CA 1.240 53.261 52.037 -0.027 0.000 0.755 284 A CB -0.415 18.578 19.000 -0.011 0.000 0.978 284 A HN 0.944 nan 8.150 nan 0.000 0.507 285 G N 1.495 110.268 108.800 -0.046 0.000 2.284 285 G HA2 -0.185 3.778 3.960 0.006 0.000 0.216 285 G HA3 -0.185 3.778 3.960 0.006 0.000 0.216 285 G C 0.127 174.996 174.900 -0.053 0.000 1.009 285 G CA 0.248 45.323 45.100 -0.042 0.000 0.625 285 G HN 0.856 nan 8.290 nan 0.000 0.501 286 E N 1.548 121.707 120.200 -0.068 0.000 2.360 286 E HA 0.421 4.774 4.350 0.006 0.000 0.269 286 E C -0.090 176.450 176.600 -0.099 0.000 1.022 286 E CA 0.278 56.632 56.400 -0.077 0.000 0.887 286 E CB 0.582 30.229 29.700 -0.089 0.000 0.990 286 E HN 0.577 nan 8.360 nan 0.000 0.426 287 E N 2.350 122.498 120.200 -0.087 0.000 2.195 287 E HA 0.384 4.737 4.350 0.006 0.000 0.271 287 E C -0.606 175.929 176.600 -0.108 0.000 0.923 287 E CA -0.840 55.506 56.400 -0.090 0.000 0.790 287 E CB 1.602 31.264 29.700 -0.064 0.000 1.155 287 E HN 0.235 nan 8.360 nan 0.000 0.402 288 I N 2.272 122.776 120.570 -0.110 0.000 2.378 288 I HA 0.280 4.453 4.170 0.006 0.000 0.291 288 I C 0.148 176.176 176.117 -0.147 0.000 0.992 288 I CA -0.510 60.709 61.300 -0.136 0.000 1.154 288 I CB 0.912 38.837 38.000 -0.125 0.000 1.315 288 I HN 0.547 nan 8.210 nan 0.000 0.448 289 S N 6.552 122.116 115.700 -0.226 0.000 2.661 289 S HA 0.784 5.257 4.470 0.006 0.000 0.285 289 S C -0.936 173.430 174.600 -0.389 0.000 1.138 289 S CA -0.848 57.178 58.200 -0.290 0.000 0.855 289 S CB 2.590 65.712 63.200 -0.130 0.000 1.136 289 S HN 0.260 nan 8.310 nan 0.000 0.484 290 I N 1.263 121.605 120.570 -0.380 0.000 2.404 290 I HA 0.474 4.647 4.170 0.006 0.000 0.293 290 I C -0.249 175.840 176.117 -0.046 0.000 0.992 290 I CA -0.458 60.680 61.300 -0.269 0.000 1.149 290 I CB 1.311 39.118 38.000 -0.322 0.000 1.315 290 I HN 0.782 nan 8.210 nan 0.000 0.446 291 Q N 4.692 124.512 119.800 0.033 0.000 2.340 291 Q HA 0.725 5.068 4.340 0.006 0.000 0.268 291 Q C -0.764 175.382 176.000 0.244 0.000 1.031 291 Q CA -0.673 55.197 55.803 0.110 0.000 0.804 291 Q CB 3.348 32.122 28.738 0.061 0.000 1.286 291 Q HN 0.594 nan 8.270 nan 0.000 0.448 292 V N -1.199 118.833 119.914 0.196 0.000 3.160 292 V HA 0.871 4.995 4.120 0.006 0.000 0.310 292 V C -0.520 175.702 176.094 0.213 0.000 1.181 292 V CA -0.853 61.592 62.300 0.241 0.000 1.047 292 V CB 1.959 33.903 31.823 0.201 0.000 1.068 292 V HN 0.813 nan 8.190 nan 0.000 0.441 293 S N 0.534 116.359 115.700 0.208 0.000 2.621 293 S HA 0.583 5.057 4.470 0.006 0.000 0.302 293 S C 0.026 174.652 174.600 0.043 0.000 1.093 293 S CA -0.250 57.992 58.200 0.071 0.000 1.017 293 S CB 1.186 64.384 63.200 -0.002 0.000 1.077 293 S HN 1.339 nan 8.310 nan 0.000 0.517 294 N N 0.885 119.549 118.700 -0.059 0.000 2.740 294 N HA -0.094 4.650 4.740 0.006 0.000 0.248 294 N C -1.885 173.703 175.510 0.129 0.000 1.062 294 N CA 0.875 53.889 53.050 -0.060 0.000 0.704 294 N CB -1.228 37.112 38.487 -0.244 0.000 0.968 294 N HN 0.644 nan 8.380 nan 0.000 0.547 295 P HA -0.145 nan 4.420 nan 0.000 0.226 295 P C 1.207 178.557 177.300 0.084 0.000 1.146 295 P CA 1.276 64.438 63.100 0.103 0.000 0.773 295 P CB 0.005 31.728 31.700 0.038 0.000 0.772 296 S N -0.256 115.487 115.700 0.072 0.000 2.453 296 S HA -0.001 4.473 4.470 0.006 0.000 0.231 296 S C 1.895 176.582 174.600 0.146 0.000 1.005 296 S CA 0.472 58.720 58.200 0.079 0.000 0.949 296 S CB -1.237 61.993 63.200 0.049 0.000 0.774 296 S HN 0.158 nan 8.310 nan 0.000 0.510 297 L N 0.988 122.333 121.223 0.203 0.000 2.591 297 L HA 0.310 4.653 4.340 0.006 0.000 0.228 297 L C 0.351 177.440 176.870 0.365 0.000 1.133 297 L CA -0.090 54.944 54.840 0.324 0.000 0.880 297 L CB -0.462 41.783 42.059 0.311 0.000 1.033 297 L HN 0.240 nan 8.230 nan 0.000 0.450 298 L N 0.831 122.179 121.223 0.208 0.000 2.453 298 L HA 0.010 4.353 4.340 0.006 0.000 0.272 298 L C 0.529 177.443 176.870 0.074 0.000 1.182 298 L CA 0.075 54.927 54.840 0.019 0.000 0.858 298 L CB 0.304 42.314 42.059 -0.082 0.000 1.120 298 L HN 0.041 nan 8.230 nan 0.000 0.474 299 D N 5.669 126.102 120.400 0.055 0.000 2.317 299 D HA 0.103 4.747 4.640 0.006 0.000 0.252 299 D C -1.614 174.748 176.300 0.104 0.000 1.174 299 D CA -1.746 52.346 54.000 0.153 0.000 0.866 299 D CB 1.709 42.656 40.800 0.246 0.000 1.127 299 D HN 0.281 nan 8.370 nan 0.000 0.467 300 P HA 0.025 nan 4.420 nan 0.000 0.241 300 P C -0.271 177.109 177.300 0.132 0.000 1.191 300 P CA -0.064 63.090 63.100 0.090 0.000 0.771 300 P CB 0.517 32.264 31.700 0.078 0.000 0.929 301 D N 0.840 121.336 120.400 0.160 0.000 2.399 301 D HA -0.028 4.615 4.640 0.006 0.000 0.241 301 D C 1.698 178.138 176.300 0.233 0.000 1.133 301 D CA 0.148 54.253 54.000 0.176 0.000 0.890 301 D CB 0.620 41.527 40.800 0.178 0.000 1.201 301 D HN 0.235 nan 8.370 nan 0.000 0.432 302 Q N 1.394 121.330 119.800 0.227 0.000 2.291 302 Q HA -0.169 4.174 4.340 0.006 0.000 0.205 302 Q C 0.483 176.746 176.000 0.438 0.000 0.970 302 Q CA 1.201 57.185 55.803 0.302 0.000 0.876 302 Q CB 0.050 28.893 28.738 0.174 0.000 0.935 302 Q HN 0.485 nan 8.270 nan 0.000 0.455 303 D N -0.231 120.413 120.400 0.407 0.000 2.339 303 D HA 0.078 4.721 4.640 0.006 0.000 0.217 303 D C 1.314 177.921 176.300 0.512 0.000 1.050 303 D CA 0.691 54.981 54.000 0.483 0.000 0.856 303 D CB 0.364 41.396 40.800 0.386 0.000 0.922 303 D HN 0.359 nan 8.370 nan 0.000 0.518 304 A N 0.163 123.232 122.820 0.416 0.000 1.942 304 A HA 0.207 4.530 4.320 0.006 0.000 0.209 304 A C 1.034 178.740 177.584 0.204 0.000 1.214 304 A CA 0.448 52.677 52.037 0.320 0.000 0.686 304 A CB 0.175 19.346 19.000 0.285 0.000 0.871 304 A HN 0.161 nan 8.150 nan 0.000 0.460 305 T N 0.620 115.325 114.554 0.252 0.000 2.847 305 T HA 0.600 4.953 4.350 0.006 0.000 0.291 305 T C -1.181 173.751 174.700 0.386 0.000 0.998 305 T CA -0.217 61.975 62.100 0.153 0.000 0.967 305 T CB 0.700 69.626 68.868 0.096 0.000 0.954 305 T HN 0.504 nan 8.240 nan 0.000 0.441 306 Y N 1.329 121.824 120.300 0.325 0.000 2.702 306 Y HA 0.775 5.328 4.550 0.005 0.000 0.336 306 Y C -1.852 174.143 175.900 0.158 0.000 1.203 306 Y CA -2.626 55.627 58.100 0.256 0.000 1.072 306 Y CB 0.803 39.289 38.460 0.043 0.000 1.327 306 Y HN 0.639 nan 8.280 nan 0.000 0.456 307 F N -0.227 119.649 119.950 -0.123 0.000 2.662 307 F HA 1.057 5.587 4.527 0.004 0.000 0.312 307 F C -0.425 175.111 175.800 -0.441 0.000 1.113 307 F CA -0.678 57.139 58.000 -0.306 0.000 0.951 307 F CB 1.857 40.561 39.000 -0.493 0.000 1.344 307 F HN 1.081 nan 8.300 nan 0.000 0.462 308 G N 0.163 108.407 108.800 -0.927 0.000 2.561 308 G HA2 0.856 4.820 3.960 0.006 0.000 0.310 308 G HA3 0.856 4.820 3.960 0.006 0.000 0.310 308 G C -2.219 172.295 174.900 -0.643 0.000 1.292 308 G CA -0.407 44.165 45.100 -0.880 0.000 0.811 308 G HN 1.777 nan 8.290 nan 0.000 0.482 309 A N -1.343 121.418 122.820 -0.098 0.000 2.586 309 A HA 0.936 5.260 4.320 0.006 0.000 0.291 309 A C -1.722 176.203 177.584 0.570 0.000 1.062 309 A CA -0.197 51.944 52.037 0.174 0.000 0.666 309 A CB 1.158 20.181 19.000 0.039 0.000 1.281 309 A HN 2.330 nan 8.150 nan 0.000 0.421 310 F N -0.843 119.423 119.950 0.526 0.000 2.639 310 F HA 0.646 5.176 4.527 0.005 0.000 0.320 310 F C -0.785 175.197 175.800 0.303 0.000 1.128 310 F CA -0.789 57.490 58.000 0.465 0.000 1.037 310 F CB 1.054 40.275 39.000 0.368 0.000 1.288 310 F HN 0.677 nan 8.300 nan 0.000 0.463 311 K N 2.406 122.854 120.400 0.080 0.000 2.401 311 K HA 0.435 4.759 4.320 0.006 0.000 0.278 311 K C -0.263 176.368 176.600 0.052 0.000 1.018 311 K CA -0.146 55.852 56.287 -0.481 0.000 0.981 311 K CB 1.308 33.385 32.500 -0.705 0.000 0.933 311 K HN 0.719 nan 8.250 nan 0.000 0.477 312 V N 3.217 123.175 119.914 0.073 0.000 2.743 312 V HA -0.031 4.093 4.120 0.006 0.000 0.237 312 V C 0.176 176.391 176.094 0.202 0.000 1.113 312 V CA 0.772 63.230 62.300 0.264 0.000 1.141 312 V CB 0.075 32.172 31.823 0.457 0.000 0.873 312 V HN 0.934 nan 8.190 nan 0.000 0.486 313 Q N -0.801 119.130 119.800 0.218 0.000 2.418 313 Q HA 0.373 4.716 4.340 0.006 0.000 0.282 313 Q C -1.813 174.294 176.000 0.177 0.000 1.044 313 Q CA -0.912 55.015 55.803 0.207 0.000 0.813 313 Q CB 1.887 30.789 28.738 0.274 0.000 1.428 313 Q HN 0.219 nan 8.270 nan 0.000 0.402 314 D N 1.489 121.959 120.400 0.117 0.000 2.419 314 D HA 0.101 4.744 4.640 0.006 0.000 0.236 314 D C 0.075 176.424 176.300 0.082 0.000 1.165 314 D CA 0.155 54.189 54.000 0.057 0.000 0.882 314 D CB 1.031 41.859 40.800 0.047 0.000 1.201 314 D HN 0.526 nan 8.370 nan 0.000 0.443 315 I N 1.132 121.654 120.570 -0.080 0.000 2.882 315 I HA -0.081 4.092 4.170 0.006 0.000 0.286 315 I C 0.815 176.925 176.117 -0.010 0.000 1.139 315 I CA -0.369 60.784 61.300 -0.246 0.000 1.379 315 I CB 0.535 38.340 38.000 -0.326 0.000 1.410 315 I HN 0.223 nan 8.210 nan 0.000 0.594 316 D N 0.000 120.442 120.400 0.071 0.000 6.856 316 D HA 0.000 4.643 4.640 0.006 0.000 0.175 316 D CA 0.000 54.077 54.000 0.128 0.000 0.868 316 D CB 0.000 40.904 40.800 0.173 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683