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 1l75_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWAAAA AAAAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.906 176.300 -0.656 0.000 1.140 1 M CA 0.000 54.860 55.300 -0.733 0.000 0.988 1 M CB 0.000 31.740 32.600 -1.434 0.000 1.302 2 N N 2.393 120.802 118.700 -0.485 0.000 2.697 2 N HA 0.513 5.252 4.740 -0.002 0.000 0.272 2 N C 0.044 175.433 175.510 -0.202 0.000 1.381 2 N CA -0.840 52.091 53.050 -0.198 0.000 0.797 2 N CB 0.456 38.938 38.487 -0.008 0.000 1.523 2 N HN 0.649 nan 8.380 nan 0.000 0.518 3 I N -0.322 120.192 120.570 -0.093 0.000 2.248 3 I HA -0.078 4.091 4.170 -0.002 0.000 0.248 3 I C 1.032 176.944 176.117 -0.342 0.000 1.107 3 I CA 1.410 62.576 61.300 -0.223 0.000 1.373 3 I CB -0.578 37.252 38.000 -0.283 0.000 1.055 3 I HN 0.608 nan 8.210 nan 0.000 0.418 4 F N 0.837 120.694 119.950 -0.155 0.000 2.113 4 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 4 F C 2.524 178.340 175.800 0.027 0.000 1.103 4 F CA 1.777 59.710 58.000 -0.112 0.000 1.248 4 F CB -0.767 38.123 39.000 -0.183 0.000 0.999 4 F HN 0.075 nan 8.300 nan 0.000 0.475 5 E N -0.116 120.133 120.200 0.082 0.000 2.110 5 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 5 E C 2.215 178.748 176.600 -0.112 0.000 0.988 5 E CA 1.159 57.548 56.400 -0.020 0.000 0.804 5 E CB -0.236 29.386 29.700 -0.131 0.000 0.745 5 E HN 0.384 nan 8.360 nan 0.000 0.458 6 M N 0.538 119.978 119.600 -0.267 0.000 2.065 6 M HA -0.214 4.265 4.480 -0.002 0.000 0.259 6 M C 2.121 178.308 176.300 -0.189 0.000 1.069 6 M CA 1.593 56.640 55.300 -0.421 0.000 1.110 6 M CB -0.048 32.265 32.600 -0.478 0.000 1.328 6 M HN 0.149 nan 8.290 nan 0.000 0.405 7 L N -0.491 120.666 121.223 -0.111 0.000 2.093 7 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 7 L C 2.597 179.436 176.870 -0.052 0.000 1.085 7 L CA 1.184 55.970 54.840 -0.090 0.000 0.755 7 L CB -0.580 41.359 42.059 -0.200 0.000 0.904 7 L HN 0.341 nan 8.230 nan 0.000 0.435 8 R N 0.725 121.238 120.500 0.021 0.000 2.096 8 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 8 R C 2.051 178.337 176.300 -0.023 0.000 1.127 8 R CA 1.545 57.609 56.100 -0.060 0.000 0.968 8 R CB -0.366 29.950 30.300 0.026 0.000 0.861 8 R HN 0.278 nan 8.270 nan 0.000 0.440 9 I N 0.364 120.949 120.570 0.025 0.000 2.286 9 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 9 I C 1.303 177.469 176.117 0.082 0.000 1.104 9 I CA 1.298 62.638 61.300 0.066 0.000 1.397 9 I CB -0.175 37.917 38.000 0.154 0.000 1.072 9 I HN 0.194 nan 8.210 nan 0.000 0.417 10 D N 0.312 120.777 120.400 0.107 0.000 2.234 10 D HA -0.102 4.536 4.640 -0.002 0.000 0.205 10 D C 1.993 178.338 176.300 0.075 0.000 0.962 10 D CA 0.953 55.024 54.000 0.117 0.000 0.855 10 D CB 0.036 40.935 40.800 0.165 0.000 0.951 10 D HN 0.350 nan 8.370 nan 0.000 0.500 11 E N 0.076 120.297 120.200 0.036 0.000 2.340 11 E HA 0.231 4.579 4.350 -0.002 0.000 0.198 11 E C 1.260 177.865 176.600 0.008 0.000 0.961 11 E CA 0.380 56.814 56.400 0.056 0.000 0.905 11 E CB 0.870 30.614 29.700 0.074 0.000 0.884 11 E HN 0.159 nan 8.360 nan 0.000 0.491 12 G N 1.825 110.604 108.800 -0.034 0.000 2.829 12 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.628 12 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.628 12 G C -0.793 174.066 174.900 -0.068 0.000 1.412 12 G CA -0.129 44.938 45.100 -0.055 0.000 0.864 12 G HN 0.203 nan 8.290 nan 0.000 0.544 13 L N 0.223 121.408 121.223 -0.064 0.000 2.342 13 L HA 0.863 5.202 4.340 -0.002 0.000 0.276 13 L C 0.213 177.066 176.870 -0.029 0.000 0.997 13 L CA -0.757 54.056 54.840 -0.046 0.000 0.838 13 L CB 1.127 43.160 42.059 -0.043 0.000 1.224 13 L HN 0.690 nan 8.230 nan 0.000 0.416 14 R N 5.436 125.944 120.500 0.014 0.000 2.480 14 R HA 0.436 4.775 4.340 -0.002 0.000 0.306 14 R C -0.050 176.314 176.300 0.107 0.000 0.958 14 R CA -0.682 55.435 56.100 0.028 0.000 0.861 14 R CB 1.792 32.047 30.300 -0.076 0.000 1.171 14 R HN 0.751 nan 8.270 nan 0.000 0.445 15 L N 1.472 122.740 121.223 0.074 0.000 2.592 15 L HA 0.224 4.563 4.340 -0.002 0.000 0.227 15 L C 0.475 177.400 176.870 0.092 0.000 1.127 15 L CA 0.355 55.241 54.840 0.076 0.000 0.884 15 L CB -0.215 41.871 42.059 0.045 0.000 1.065 15 L HN 0.362 nan 8.230 nan 0.000 0.457 16 K N 0.675 121.154 120.400 0.131 0.000 2.422 16 K HA 0.456 4.775 4.320 -0.002 0.000 0.251 16 K C -0.229 176.494 176.600 0.205 0.000 0.933 16 K CA -0.657 55.708 56.287 0.129 0.000 0.798 16 K CB 1.699 34.258 32.500 0.099 0.000 1.238 16 K HN -0.134 nan 8.250 nan 0.000 0.428 17 I N 4.667 125.330 120.570 0.155 0.000 3.017 17 I HA -0.100 4.069 4.170 -0.002 0.000 0.310 17 I C -0.198 176.078 176.117 0.264 0.000 1.220 17 I CA 0.819 62.213 61.300 0.157 0.000 1.450 17 I CB -0.209 37.844 38.000 0.088 0.000 1.317 17 I HN 0.688 nan 8.210 nan 0.000 0.570 18 Y N 3.840 124.249 120.300 0.182 0.000 2.625 18 Y HA 0.593 5.142 4.550 -0.002 0.000 0.338 18 Y C -1.378 174.577 175.900 0.092 0.000 1.123 18 Y CA -1.572 56.606 58.100 0.130 0.000 1.046 18 Y CB 0.960 39.463 38.460 0.071 0.000 1.299 18 Y HN 0.287 nan 8.280 nan 0.000 0.464 19 K N 2.315 122.780 120.400 0.108 0.000 2.156 19 K HA 0.238 4.557 4.320 -0.002 0.000 0.271 19 K C -0.853 175.781 176.600 0.055 0.000 0.995 19 K CA -0.757 55.462 56.287 -0.113 0.000 0.890 19 K CB 1.405 33.772 32.500 -0.221 0.000 1.073 19 K HN 0.858 nan 8.250 nan 0.000 0.454 20 D N 0.929 121.291 120.400 -0.063 0.000 2.376 20 D HA -0.009 4.630 4.640 -0.002 0.000 0.268 20 D C 0.734 177.028 176.300 -0.010 0.000 1.252 20 D CA -0.217 53.818 54.000 0.059 0.000 1.041 20 D CB -0.098 40.727 40.800 0.043 0.000 1.109 20 D HN 0.393 nan 8.370 nan 0.000 0.552 21 T N -0.538 114.014 114.554 -0.002 0.000 2.833 21 T HA -0.112 4.236 4.350 -0.002 0.000 0.269 21 T C 1.111 175.727 174.700 -0.140 0.000 1.054 21 T CA 1.222 63.295 62.100 -0.045 0.000 1.135 21 T CB -0.160 68.699 68.868 -0.014 0.000 0.869 21 T HN 0.467 nan 8.240 nan 0.000 0.466 22 E N 0.457 120.499 120.200 -0.263 0.000 2.489 22 E HA 0.242 4.591 4.350 -0.002 0.000 0.193 22 E C 1.643 177.852 176.600 -0.651 0.000 1.057 22 E CA 0.449 56.558 56.400 -0.484 0.000 0.866 22 E CB 0.132 29.377 29.700 -0.759 0.000 0.916 22 E HN 0.602 nan 8.360 nan 0.000 0.500 23 G N 1.283 109.821 108.800 -0.436 0.000 2.175 23 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.244 23 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.244 23 G C 0.090 174.778 174.900 -0.354 0.000 0.982 23 G CA -0.082 44.807 45.100 -0.352 0.000 0.641 23 G HN 0.369 nan 8.290 nan 0.000 0.527 24 Y N -0.127 120.047 120.300 -0.209 0.000 2.411 24 Y HA 0.432 4.981 4.550 -0.002 0.000 0.333 24 Y C 0.952 176.675 175.900 -0.296 0.000 1.186 24 Y CA -1.051 56.915 58.100 -0.223 0.000 1.381 24 Y CB 0.424 38.818 38.460 -0.111 0.000 1.273 24 Y HN 0.178 nan 8.280 nan 0.000 0.546 25 Y N 1.892 122.241 120.300 0.081 0.000 2.496 25 Y HA 0.159 4.708 4.550 -0.002 0.000 0.334 25 Y C 0.489 176.297 175.900 -0.152 0.000 1.080 25 Y CA 0.108 58.169 58.100 -0.065 0.000 1.355 25 Y CB 0.527 38.965 38.460 -0.037 0.000 1.193 25 Y HN 0.513 nan 8.280 nan 0.000 0.523 26 T N 4.795 119.213 114.554 -0.227 0.000 2.901 26 T HA 0.718 5.067 4.350 -0.002 0.000 0.293 26 T C -1.144 173.328 174.700 -0.381 0.000 1.084 26 T CA -0.716 61.169 62.100 -0.358 0.000 1.008 26 T CB 2.015 70.517 68.868 -0.610 0.000 1.170 26 T HN 0.540 nan 8.240 nan 0.000 0.509 27 I N -0.594 119.947 120.570 -0.047 0.000 3.181 27 I HA 0.557 4.725 4.170 -0.002 0.000 0.311 27 I C 0.628 176.891 176.117 0.243 0.000 1.287 27 I CA 0.172 61.567 61.300 0.159 0.000 0.958 27 I CB 1.644 39.723 38.000 0.132 0.000 1.294 27 I HN 0.885 nan 8.210 nan 0.000 0.467 28 G N 3.876 112.807 108.800 0.219 0.000 2.583 28 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.292 28 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.292 28 G C -0.143 174.836 174.900 0.132 0.000 1.203 28 G CA 0.468 45.655 45.100 0.146 0.000 0.987 28 G HN 0.713 nan 8.290 nan 0.000 0.554 29 I N 2.576 123.179 120.570 0.055 0.000 2.318 29 I HA 0.489 4.658 4.170 -0.002 0.000 0.285 29 I C 1.342 177.572 176.117 0.189 0.000 1.127 29 I CA 0.909 62.167 61.300 -0.071 0.000 1.243 29 I CB 0.388 37.997 38.000 -0.653 0.000 1.498 29 I HN 1.756 nan 8.210 nan 0.000 0.535 30 G N 2.968 111.931 108.800 0.273 0.000 2.249 30 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.273 30 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.273 30 G C 0.138 175.153 174.900 0.192 0.000 1.036 30 G CA -0.038 45.259 45.100 0.329 0.000 0.824 30 G HN 0.737 nan 8.290 nan 0.000 0.504 31 H N -0.338 118.787 119.070 0.093 0.000 2.911 31 H HA 0.507 5.062 4.556 -0.002 0.000 0.273 31 H C 0.711 176.022 175.328 -0.029 0.000 1.157 31 H CA -0.855 55.198 56.048 0.008 0.000 1.402 31 H CB 0.348 30.140 29.762 0.049 0.000 1.463 31 H HN 0.347 nan 8.280 nan 0.000 0.475 32 L N 5.678 126.636 121.223 -0.442 0.000 2.513 32 L HA 0.021 4.360 4.340 -0.002 0.000 0.272 32 L C -0.158 176.516 176.870 -0.327 0.000 1.187 32 L CA 0.623 55.286 54.840 -0.294 0.000 0.895 32 L CB 0.152 42.069 42.059 -0.237 0.000 1.147 32 L HN 0.854 nan 8.230 nan 0.000 0.483 33 L N 3.051 124.204 121.223 -0.116 0.000 2.269 33 L HA 0.284 4.623 4.340 -0.002 0.000 0.200 33 L C 0.759 177.604 176.870 -0.041 0.000 1.069 33 L CA 0.653 55.475 54.840 -0.031 0.000 0.804 33 L CB -0.003 42.084 42.059 0.048 0.000 0.987 33 L HN 0.775 nan 8.230 nan 0.000 0.468 34 T N -1.734 112.807 114.554 -0.021 0.000 2.977 34 T HA 0.212 4.560 4.350 -0.002 0.000 0.345 34 T C -0.408 174.231 174.700 -0.102 0.000 1.562 34 T CA -0.619 61.451 62.100 -0.049 0.000 1.090 34 T CB 1.594 70.466 68.868 0.007 0.000 1.383 34 T HN -0.016 nan 8.240 nan 0.000 0.484 35 K N 1.190 121.437 120.400 -0.256 0.000 2.400 35 K HA 0.200 4.518 4.320 -0.002 0.000 0.194 35 K C 0.900 177.439 176.600 -0.101 0.000 1.033 35 K CA 0.029 56.024 56.287 -0.487 0.000 1.021 35 K CB 0.260 32.313 32.500 -0.746 0.000 0.808 35 K HN 0.460 nan 8.250 nan 0.000 0.505 36 S N 1.821 117.519 115.700 -0.002 0.000 2.537 36 S HA 0.069 4.537 4.470 -0.002 0.000 0.286 36 S C -1.789 172.937 174.600 0.211 0.000 1.299 36 S CA -1.401 56.845 58.200 0.076 0.000 1.067 36 S CB 0.677 63.905 63.200 0.047 0.000 0.864 36 S HN -0.064 nan 8.310 nan 0.000 0.494 37 P HA -0.017 nan 4.420 nan 0.000 0.222 37 P C 0.318 177.811 177.300 0.323 0.000 1.147 37 P CA 0.545 63.785 63.100 0.233 0.000 0.790 37 P CB -0.022 31.756 31.700 0.130 0.000 0.780 38 S N -0.096 115.719 115.700 0.192 0.000 2.481 38 S HA 0.103 4.572 4.470 -0.002 0.000 0.276 38 S C 1.046 175.591 174.600 -0.093 0.000 1.247 38 S CA -0.651 57.596 58.200 0.079 0.000 1.053 38 S CB -0.077 63.134 63.200 0.019 0.000 0.925 38 S HN -0.086 nan 8.310 nan 0.000 0.491 39 L N 5.850 126.948 121.223 -0.208 0.000 2.362 39 L HA 0.069 4.408 4.340 -0.002 0.000 0.219 39 L C 1.882 178.554 176.870 -0.330 0.000 1.134 39 L CA 1.481 55.980 54.840 -0.569 0.000 0.807 39 L CB -0.478 41.399 42.059 -0.304 0.000 0.927 39 L HN 0.667 nan 8.230 nan 0.000 0.447 40 N N 0.194 118.793 118.700 -0.168 0.000 2.135 40 N HA -0.085 4.653 4.740 -0.002 0.000 0.186 40 N C 1.832 177.276 175.510 -0.110 0.000 1.027 40 N CA 1.467 54.450 53.050 -0.110 0.000 0.849 40 N CB -0.217 38.234 38.487 -0.059 0.000 1.002 40 N HN 0.500 nan 8.380 nan 0.000 0.425 41 A N 0.979 123.739 122.820 -0.101 0.000 1.972 41 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 41 A C 2.320 179.841 177.584 -0.106 0.000 1.169 41 A CA 1.749 53.740 52.037 -0.077 0.000 0.635 41 A CB -0.581 18.394 19.000 -0.041 0.000 0.810 41 A HN 0.326 nan 8.150 nan 0.000 0.446 42 A N -0.161 122.533 122.820 -0.210 0.000 1.930 42 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 42 A C 2.083 179.582 177.584 -0.142 0.000 1.175 42 A CA 1.749 53.657 52.037 -0.214 0.000 0.627 42 A CB -0.366 18.337 19.000 -0.495 0.000 0.815 42 A HN 0.524 nan 8.150 nan 0.000 0.443 43 K N -0.503 119.804 120.400 -0.154 0.000 2.148 43 K HA -0.056 4.262 4.320 -0.002 0.000 0.204 43 K C 2.392 178.961 176.600 -0.052 0.000 1.050 43 K CA 1.166 57.400 56.287 -0.089 0.000 0.942 43 K CB -0.149 32.301 32.500 -0.084 0.000 0.724 43 K HN 0.408 nan 8.250 nan 0.000 0.446 44 S N 0.747 116.416 115.700 -0.052 0.000 2.338 44 S HA -0.142 4.327 4.470 -0.002 0.000 0.218 44 S C 1.698 176.287 174.600 -0.019 0.000 1.032 44 S CA 1.131 59.312 58.200 -0.031 0.000 0.999 44 S CB -0.099 63.082 63.200 -0.032 0.000 0.905 44 S HN 0.208 nan 8.310 nan 0.000 0.439 45 E N 0.949 121.138 120.200 -0.019 0.000 2.108 45 E HA -0.195 4.153 4.350 -0.002 0.000 0.203 45 E C 2.056 178.666 176.600 0.016 0.000 1.022 45 E CA 1.082 57.482 56.400 0.000 0.000 0.823 45 E CB -0.795 28.904 29.700 -0.002 0.000 0.744 45 E HN 0.400 nan 8.360 nan 0.000 0.456 46 L N 1.702 122.930 121.223 0.008 0.000 2.012 46 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 46 L C 1.564 178.437 176.870 0.004 0.000 1.073 46 L CA 1.966 56.815 54.840 0.015 0.000 0.748 46 L CB -0.450 41.613 42.059 0.007 0.000 0.891 46 L HN -0.022 nan 8.230 nan 0.000 0.431 47 D N -0.798 119.600 120.400 -0.003 0.000 2.224 47 D HA -0.177 4.462 4.640 -0.002 0.000 0.205 47 D C 2.038 178.336 176.300 -0.003 0.000 0.965 47 D CA 0.951 54.948 54.000 -0.004 0.000 0.852 47 D CB 0.000 40.796 40.800 -0.008 0.000 0.947 47 D HN 0.474 nan 8.370 nan 0.000 0.494 48 K N 1.035 121.435 120.400 0.000 0.000 2.103 48 K HA -0.002 4.317 4.320 -0.002 0.000 0.204 48 K C 1.986 178.589 176.600 0.005 0.000 1.052 48 K CA 0.975 57.264 56.287 0.002 0.000 0.945 48 K CB 0.085 32.587 32.500 0.003 0.000 0.722 48 K HN -0.034 nan 8.250 nan 0.000 0.443 49 A N 1.211 124.036 122.820 0.010 0.000 1.898 49 A HA -0.070 4.249 4.320 -0.002 0.000 0.216 49 A C 1.924 179.497 177.584 -0.020 0.000 1.181 49 A CA 1.077 53.115 52.037 0.002 0.000 0.620 49 A CB -0.266 18.739 19.000 0.008 0.000 0.819 49 A HN 0.297 nan 8.150 nan 0.000 0.442 50 I N -1.319 119.241 120.570 -0.017 0.000 2.703 50 I HA 0.128 4.297 4.170 -0.002 0.000 0.259 50 I C 1.801 177.912 176.117 -0.009 0.000 1.151 50 I CA 0.991 62.280 61.300 -0.017 0.000 1.470 50 I CB -1.467 36.525 38.000 -0.013 0.000 1.112 50 I HN 0.535 nan 8.210 nan 0.000 0.437 51 G N 2.424 111.221 108.800 -0.006 0.000 2.171 51 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.238 51 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.238 51 G C 0.400 175.298 174.900 -0.003 0.000 1.039 51 G CA 0.450 45.548 45.100 -0.004 0.000 0.759 51 G HN 0.618 nan 8.290 nan 0.000 0.501 52 R N -1.591 118.907 120.500 -0.003 0.000 2.728 52 R HA 0.441 4.780 4.340 -0.002 0.000 0.274 52 R C -1.582 174.716 176.300 -0.003 0.000 1.030 52 R CA -1.037 55.061 56.100 -0.003 0.000 0.876 52 R CB 0.220 30.518 30.300 -0.002 0.000 1.259 52 R HN -0.020 nan 8.270 nan 0.000 0.468 53 N N 0.910 119.608 118.700 -0.003 0.000 2.406 53 N HA 0.187 4.926 4.740 -0.002 0.000 0.251 53 N C -0.063 175.446 175.510 -0.002 0.000 1.069 53 N CA -0.170 52.877 53.050 -0.004 0.000 0.947 53 N CB 1.100 39.584 38.487 -0.004 0.000 1.111 53 N HN 0.508 nan 8.380 nan 0.000 0.497 54 C N 0.926 120.225 119.300 -0.002 0.000 2.674 54 C HA 0.152 4.611 4.460 -0.002 0.000 0.276 54 C C 1.322 176.313 174.990 0.002 0.000 1.300 54 C CA -0.399 58.620 59.018 0.002 0.000 1.732 54 C CB -1.064 26.679 27.740 0.004 0.000 2.076 54 C HN 0.801 nan 8.230 nan 0.000 0.548 55 N N 0.267 118.965 118.700 -0.004 0.000 2.725 55 N HA -0.144 4.595 4.740 -0.002 0.000 0.249 55 N C 0.728 176.237 175.510 -0.001 0.000 1.103 55 N CA 1.444 54.491 53.050 -0.005 0.000 0.707 55 N CB -1.366 37.120 38.487 -0.002 0.000 1.043 55 N HN 0.925 nan 8.380 nan 0.000 0.553 56 G N -2.580 106.219 108.800 -0.002 0.000 2.160 56 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.251 56 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.251 56 G C -0.173 174.744 174.900 0.027 0.000 1.008 56 G CA 0.378 45.482 45.100 0.007 0.000 0.724 56 G HN 0.869 nan 8.290 nan 0.000 0.514 57 V N 0.797 120.726 119.914 0.025 0.000 2.888 57 V HA 0.802 4.921 4.120 -0.002 0.000 0.309 57 V C 0.289 176.401 176.094 0.028 0.000 1.114 57 V CA -0.326 61.995 62.300 0.034 0.000 0.940 57 V CB 2.177 34.017 31.823 0.028 0.000 1.021 57 V HN 0.788 nan 8.190 nan 0.000 0.426 58 I N 0.638 121.228 120.570 0.034 0.000 3.322 58 I HA 0.899 5.068 4.170 -0.002 0.000 0.313 58 I C 0.073 176.205 176.117 0.025 0.000 1.129 58 I CA -0.755 60.561 61.300 0.026 0.000 0.963 58 I CB 2.417 40.433 38.000 0.027 0.000 1.273 58 I HN 0.642 nan 8.210 nan 0.000 0.473 59 T N -1.939 112.627 114.554 0.020 0.000 2.912 59 T HA 0.318 4.667 4.350 -0.002 0.000 0.280 59 T C 0.745 175.459 174.700 0.023 0.000 0.989 59 T CA -0.578 61.534 62.100 0.019 0.000 0.995 59 T CB 1.821 70.697 68.868 0.014 0.000 1.077 59 T HN 0.904 nan 8.240 nan 0.000 0.531 60 K N 0.193 120.606 120.400 0.021 0.000 2.063 60 K HA -0.203 4.115 4.320 -0.002 0.000 0.208 60 K C 1.302 177.921 176.600 0.032 0.000 1.048 60 K CA 2.020 58.322 56.287 0.025 0.000 0.928 60 K CB -0.464 32.047 32.500 0.019 0.000 0.713 60 K HN 0.623 nan 8.250 nan 0.000 0.442 61 D N 0.678 121.092 120.400 0.024 0.000 2.144 61 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 61 D C 1.591 177.907 176.300 0.028 0.000 0.984 61 D CA 1.174 55.188 54.000 0.023 0.000 0.834 61 D CB 0.114 40.921 40.800 0.012 0.000 0.955 61 D HN 0.386 nan 8.370 nan 0.000 0.465 62 E N -0.176 120.038 120.200 0.023 0.000 2.158 62 E HA -0.008 4.341 4.350 -0.002 0.000 0.191 62 E C 2.030 178.646 176.600 0.026 0.000 0.982 62 E CA 0.714 57.124 56.400 0.016 0.000 0.823 62 E CB 0.031 29.736 29.700 0.008 0.000 0.766 62 E HN 0.204 nan 8.360 nan 0.000 0.468 63 A N 1.291 124.136 122.820 0.042 0.000 1.930 63 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 63 A C 1.888 179.546 177.584 0.122 0.000 1.175 63 A CA 1.291 53.365 52.037 0.061 0.000 0.627 63 A CB -0.295 18.736 19.000 0.052 0.000 0.815 63 A HN 0.121 nan 8.150 nan 0.000 0.443 64 E N -0.639 119.638 120.200 0.128 0.000 2.150 64 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 64 E C 2.015 178.730 176.600 0.191 0.000 0.985 64 E CA 1.331 57.855 56.400 0.205 0.000 0.814 64 E CB -0.041 29.736 29.700 0.129 0.000 0.752 64 E HN 0.657 nan 8.360 nan 0.000 0.466 65 K N 0.866 121.329 120.400 0.105 0.000 2.062 65 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 65 K C 1.941 178.596 176.600 0.091 0.000 1.051 65 K CA 0.788 57.119 56.287 0.072 0.000 0.941 65 K CB -0.006 32.513 32.500 0.031 0.000 0.719 65 K HN 0.048 nan 8.250 nan 0.000 0.440 66 L N 0.155 121.420 121.223 0.071 0.000 2.083 66 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 66 L C 2.361 179.380 176.870 0.249 0.000 1.083 66 L CA 1.441 56.293 54.840 0.021 0.000 0.752 66 L CB -0.471 41.485 42.059 -0.171 0.000 0.899 66 L HN 0.279 nan 8.230 nan 0.000 0.433 67 F N 0.926 120.972 119.950 0.161 0.000 2.075 67 F HA -0.279 4.247 4.527 -0.002 0.000 0.297 67 F C 2.508 178.510 175.800 0.338 0.000 1.113 67 F CA 1.144 59.324 58.000 0.300 0.000 1.218 67 F CB 0.008 39.167 39.000 0.265 0.000 0.984 67 F HN 0.166 nan 8.300 nan 0.000 0.472 68 N N 0.629 119.487 118.700 0.263 0.000 2.137 68 N HA -0.228 4.511 4.740 -0.002 0.000 0.190 68 N C 1.650 177.259 175.510 0.166 0.000 1.017 68 N CA 1.554 54.698 53.050 0.157 0.000 0.859 68 N CB -0.479 38.041 38.487 0.055 0.000 1.002 68 N HN 0.525 nan 8.380 nan 0.000 0.428 69 Q N -0.017 119.879 119.800 0.161 0.000 2.083 69 Q HA -0.066 4.273 4.340 -0.002 0.000 0.198 69 Q C 1.071 177.166 176.000 0.159 0.000 0.969 69 Q CA 0.938 56.818 55.803 0.129 0.000 0.838 69 Q CB 0.074 28.870 28.738 0.097 0.000 0.900 69 Q HN 0.332 nan 8.270 nan 0.000 0.436 70 D N -0.073 120.477 120.400 0.250 0.000 2.117 70 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 70 D C 1.943 178.409 176.300 0.276 0.000 0.982 70 D CA 0.854 54.992 54.000 0.231 0.000 0.828 70 D CB -0.050 40.892 40.800 0.237 0.000 0.967 70 D HN 0.039 nan 8.370 nan 0.000 0.464 71 V N 1.034 121.149 119.914 0.335 0.000 2.427 71 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 71 V C 2.089 178.219 176.094 0.061 0.000 1.051 71 V CA 1.808 64.191 62.300 0.138 0.000 1.048 71 V CB -0.418 31.244 31.823 -0.269 0.000 0.666 71 V HN 0.097 nan 8.190 nan 0.000 0.456 72 D N 0.227 120.677 120.400 0.083 0.000 2.144 72 D HA -0.123 4.516 4.640 -0.002 0.000 0.200 72 D C 2.099 178.419 176.300 0.034 0.000 0.978 72 D CA 1.369 55.401 54.000 0.054 0.000 0.833 72 D CB -0.107 40.731 40.800 0.063 0.000 0.961 72 D HN 0.371 nan 8.370 nan 0.000 0.470 73 A N 0.318 123.167 122.820 0.049 0.000 1.969 73 A HA 0.090 4.409 4.320 -0.002 0.000 0.218 73 A C 2.330 179.918 177.584 0.007 0.000 1.169 73 A CA 1.835 53.886 52.037 0.023 0.000 0.635 73 A CB -0.919 18.096 19.000 0.025 0.000 0.810 73 A HN 0.316 nan 8.150 nan 0.000 0.445 74 A N -0.410 122.431 122.820 0.035 0.000 1.877 74 A HA -0.026 4.293 4.320 -0.002 0.000 0.216 74 A C 2.232 179.796 177.584 -0.034 0.000 1.186 74 A CA 1.856 53.910 52.037 0.029 0.000 0.620 74 A CB -1.008 18.063 19.000 0.118 0.000 0.822 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 V N 0.091 119.976 119.914 -0.048 0.000 2.295 75 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 75 V C 2.647 178.660 176.094 -0.135 0.000 1.049 75 V CA 2.318 64.544 62.300 -0.123 0.000 1.024 75 V CB -0.837 30.930 31.823 -0.094 0.000 0.648 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N 0.056 120.512 120.500 -0.074 0.000 2.115 76 R HA -0.045 4.293 4.340 -0.002 0.000 0.230 76 R C 2.445 178.704 176.300 -0.068 0.000 1.111 76 R CA 1.189 57.250 56.100 -0.065 0.000 0.976 76 R CB -0.690 29.590 30.300 -0.033 0.000 0.870 76 R HN 0.595 nan 8.270 nan 0.000 0.445 77 G N 1.396 110.160 108.800 -0.059 0.000 2.402 77 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 77 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 77 G C 1.456 176.314 174.900 -0.069 0.000 1.162 77 G CA 0.412 45.482 45.100 -0.051 0.000 0.777 77 G HN 0.127 nan 8.290 nan 0.000 0.539 78 I N 0.478 120.982 120.570 -0.110 0.000 2.127 78 I HA -0.176 3.992 4.170 -0.002 0.000 0.241 78 I C 2.675 178.708 176.117 -0.140 0.000 1.075 78 I CA 0.952 62.168 61.300 -0.141 0.000 1.334 78 I CB -0.269 37.567 38.000 -0.273 0.000 1.040 78 I HN 0.121 nan 8.210 nan 0.000 0.405 79 L N -0.042 121.073 121.223 -0.181 0.000 2.265 79 L HA -0.171 4.168 4.340 -0.002 0.000 0.215 79 L C 2.447 179.281 176.870 -0.060 0.000 1.117 79 L CA 1.145 55.908 54.840 -0.128 0.000 0.782 79 L CB -0.479 41.499 42.059 -0.135 0.000 0.914 79 L HN 0.199 nan 8.230 nan 0.000 0.441 80 R N -0.788 119.681 120.500 -0.052 0.000 2.312 80 R HA 0.067 4.405 4.340 -0.002 0.000 0.205 80 R C 0.599 176.886 176.300 -0.021 0.000 0.904 80 R CA -0.164 55.918 56.100 -0.029 0.000 1.052 80 R CB 0.169 30.453 30.300 -0.027 0.000 1.014 80 R HN 0.192 nan 8.270 nan 0.000 0.503 81 N N 0.699 119.384 118.700 -0.025 0.000 2.414 81 N HA 0.073 4.811 4.740 -0.002 0.000 0.256 81 N C 0.522 176.032 175.510 -0.001 0.000 1.029 81 N CA 0.079 53.122 53.050 -0.013 0.000 0.948 81 N CB 1.697 40.175 38.487 -0.014 0.000 1.102 81 N HN 0.045 nan 8.380 nan 0.000 0.496 82 A N 4.470 127.292 122.820 0.002 0.000 1.986 82 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 82 A C 1.927 179.518 177.584 0.012 0.000 1.171 82 A CA 1.647 53.688 52.037 0.007 0.000 0.640 82 A CB -0.027 18.976 19.000 0.005 0.000 0.811 82 A HN 0.709 nan 8.150 nan 0.000 0.451 83 K N -0.992 119.416 120.400 0.013 0.000 2.242 83 K HA 0.316 4.635 4.320 -0.002 0.000 0.200 83 K C 1.656 178.272 176.600 0.026 0.000 1.050 83 K CA 0.472 56.770 56.287 0.018 0.000 0.981 83 K CB -0.041 32.471 32.500 0.020 0.000 0.795 83 K HN 0.453 nan 8.250 nan 0.000 0.477 84 L N 0.309 121.547 121.223 0.026 0.000 2.249 84 L HA 0.056 4.395 4.340 -0.002 0.000 0.207 84 L C 2.285 179.197 176.870 0.069 0.000 1.090 84 L CA 0.620 55.485 54.840 0.042 0.000 0.802 84 L CB -0.209 41.864 42.059 0.024 0.000 0.947 84 L HN 0.098 nan 8.230 nan 0.000 0.453 85 K N 0.968 121.395 120.400 0.045 0.000 2.044 85 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 85 K C -0.587 176.078 176.600 0.107 0.000 1.049 85 K CA 1.711 58.037 56.287 0.065 0.000 0.927 85 K CB -0.718 31.798 32.500 0.028 0.000 0.713 85 K HN 0.168 nan 8.250 nan 0.000 0.443 86 P HA -0.099 nan 4.420 nan 0.000 0.218 86 P C 1.429 178.772 177.300 0.071 0.000 1.149 86 P CA 0.899 64.035 63.100 0.061 0.000 0.817 86 P CB 0.022 31.743 31.700 0.035 0.000 0.785 87 V N -0.944 119.018 119.914 0.081 0.000 2.270 87 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 87 V C 2.484 178.649 176.094 0.119 0.000 1.043 87 V CA 1.688 64.035 62.300 0.079 0.000 1.014 87 V CB -1.542 30.320 31.823 0.066 0.000 0.645 87 V HN -0.021 nan 8.190 nan 0.000 0.447 88 Y N 1.422 121.741 120.300 0.033 0.000 2.114 88 Y HA -0.307 4.241 4.550 -0.003 0.000 0.282 88 Y C 2.480 178.403 175.900 0.038 0.000 1.165 88 Y CA 2.205 60.330 58.100 0.041 0.000 1.148 88 Y CB -0.336 38.143 38.460 0.032 0.000 0.972 88 Y HN 0.308 nan 8.280 nan 0.000 0.504 89 D N -0.666 119.855 120.400 0.201 0.000 2.158 89 D HA -0.206 4.433 4.640 -0.002 0.000 0.197 89 D C 2.378 178.691 176.300 0.022 0.000 0.995 89 D CA 1.812 55.875 54.000 0.105 0.000 0.846 89 D CB -0.557 40.302 40.800 0.100 0.000 0.941 89 D HN 0.494 nan 8.370 nan 0.000 0.456 90 S N -0.651 115.065 115.700 0.026 0.000 2.515 90 S HA -0.007 4.461 4.470 -0.002 0.000 0.231 90 S C 1.016 175.630 174.600 0.023 0.000 0.987 90 S CA -0.015 58.198 58.200 0.023 0.000 0.936 90 S CB -0.158 63.059 63.200 0.028 0.000 0.766 90 S HN 0.109 nan 8.310 nan 0.000 0.528 91 L N 2.722 123.928 121.223 -0.028 0.000 2.375 91 L HA 0.414 4.753 4.340 -0.002 0.000 0.268 91 L C 0.599 177.411 176.870 -0.097 0.000 1.058 91 L CA -1.057 53.766 54.840 -0.029 0.000 0.803 91 L CB 0.631 42.650 42.059 -0.067 0.000 1.212 91 L HN 0.344 nan 8.230 nan 0.000 0.451 92 D N 0.969 121.321 120.400 -0.079 0.000 2.384 92 D HA 0.051 4.689 4.640 -0.002 0.000 0.244 92 D C 0.765 176.962 176.300 -0.173 0.000 1.251 92 D CA -0.051 53.881 54.000 -0.114 0.000 0.961 92 D CB 1.314 42.043 40.800 -0.118 0.000 1.116 92 D HN 0.572 nan 8.370 nan 0.000 0.484 93 A N 0.500 123.228 122.820 -0.152 0.000 1.877 93 A HA -0.093 4.225 4.320 -0.002 0.000 0.216 93 A C 2.447 179.905 177.584 -0.211 0.000 1.186 93 A CA 1.596 53.542 52.037 -0.151 0.000 0.620 93 A CB -0.949 18.009 19.000 -0.071 0.000 0.822 93 A HN 0.438 nan 8.150 nan 0.000 0.443 94 V N 0.234 119.959 119.914 -0.315 0.000 2.358 94 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 94 V C 2.568 178.368 176.094 -0.491 0.000 1.047 94 V CA 2.143 64.089 62.300 -0.590 0.000 1.035 94 V CB -0.905 30.403 31.823 -0.858 0.000 0.658 94 V HN 0.518 nan 8.190 nan 0.000 0.452 95 R N -0.191 120.111 120.500 -0.330 0.000 2.152 95 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 95 R C 2.497 178.746 176.300 -0.085 0.000 1.117 95 R CA 1.156 57.159 56.100 -0.162 0.000 0.981 95 R CB -0.352 29.922 30.300 -0.044 0.000 0.870 95 R HN 0.473 nan 8.270 nan 0.000 0.451 96 R N 0.010 120.398 120.500 -0.188 0.000 2.096 96 R HA -0.095 4.243 4.340 -0.002 0.000 0.235 96 R C 2.339 178.624 176.300 -0.026 0.000 1.127 96 R CA 1.422 57.386 56.100 -0.228 0.000 0.968 96 R CB -0.312 29.672 30.300 -0.528 0.000 0.861 96 R HN 0.253 nan 8.270 nan 0.000 0.440 97 C N -0.113 119.127 119.300 -0.100 0.000 2.422 97 C HA -0.057 4.401 4.460 -0.002 0.000 0.279 97 C C 2.845 177.769 174.990 -0.109 0.000 1.305 97 C CA 0.647 59.638 59.018 -0.045 0.000 1.757 97 C CB -0.936 26.823 27.740 0.032 0.000 1.962 97 C HN 0.580 nan 8.230 nan 0.000 0.499 98 A N 0.179 122.839 122.820 -0.268 0.000 1.902 98 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 98 A C 2.032 179.445 177.584 -0.285 0.000 1.181 98 A CA 1.575 53.318 52.037 -0.489 0.000 0.623 98 A CB -0.630 17.602 19.000 -1.279 0.000 0.818 98 A HN 0.473 nan 8.150 nan 0.000 0.443 99 L N 0.032 121.268 121.223 0.022 0.000 2.083 99 L HA -0.087 4.252 4.340 -0.002 0.000 0.209 99 L C 2.227 179.166 176.870 0.114 0.000 1.083 99 L CA 1.553 56.527 54.840 0.224 0.000 0.752 99 L CB -0.374 41.902 42.059 0.363 0.000 0.899 99 L HN 0.453 nan 8.230 nan 0.000 0.433 100 I N -0.610 120.025 120.570 0.109 0.000 2.226 100 I HA -0.294 3.874 4.170 -0.002 0.000 0.245 100 I C 2.338 178.483 176.117 0.045 0.000 1.100 100 I CA 1.305 62.645 61.300 0.067 0.000 1.374 100 I CB -0.626 37.399 38.000 0.043 0.000 1.057 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 N N 1.555 120.253 118.700 -0.003 0.000 2.069 101 N HA -0.204 4.534 4.740 -0.002 0.000 0.191 101 N C 1.957 177.509 175.510 0.071 0.000 1.031 101 N CA 1.796 54.851 53.050 0.008 0.000 0.852 101 N CB -0.092 38.388 38.487 -0.012 0.000 1.018 101 N HN 0.291 nan 8.380 nan 0.000 0.423 102 M N -0.080 119.511 119.600 -0.015 0.000 2.117 102 M HA -0.123 4.356 4.480 -0.002 0.000 0.262 102 M C 2.222 178.466 176.300 -0.093 0.000 1.065 102 M CA 1.077 56.288 55.300 -0.150 0.000 1.114 102 M CB -0.142 32.260 32.600 -0.331 0.000 1.361 102 M HN -0.060 nan 8.290 nan 0.000 0.408 103 V N -0.270 119.636 119.914 -0.014 0.000 2.427 103 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 103 V C 2.087 178.229 176.094 0.081 0.000 1.051 103 V CA 1.685 63.992 62.300 0.011 0.000 1.048 103 V CB -0.777 31.055 31.823 0.013 0.000 0.666 103 V HN 0.375 nan 8.190 nan 0.000 0.456 104 F N 0.635 120.575 119.950 -0.017 0.000 2.171 104 F HA -0.222 4.304 4.527 -0.003 0.000 0.300 104 F C 2.530 178.352 175.800 0.038 0.000 1.090 104 F CA 2.331 60.345 58.000 0.024 0.000 1.293 104 F CB -0.048 38.984 39.000 0.053 0.000 1.013 104 F HN 0.141 nan 8.300 nan 0.000 0.486 105 Q N -0.462 119.511 119.800 0.290 0.000 2.123 105 Q HA -0.077 4.262 4.340 -0.002 0.000 0.196 105 Q C 1.833 177.880 176.000 0.078 0.000 0.958 105 Q CA 1.292 57.221 55.803 0.211 0.000 0.841 105 Q CB 0.041 28.942 28.738 0.272 0.000 0.915 105 Q HN 0.465 nan 8.270 nan 0.000 0.455 106 M N -0.406 119.199 119.600 0.008 0.000 2.337 106 M HA 0.253 4.732 4.480 -0.002 0.000 0.256 106 M C 0.288 176.583 176.300 -0.009 0.000 1.075 106 M CA 0.442 55.740 55.300 -0.003 0.000 1.024 106 M CB 1.614 34.170 32.600 -0.074 0.000 1.429 106 M HN 0.309 nan 8.290 nan 0.000 0.497 107 G N 1.414 110.197 108.800 -0.029 0.000 2.733 107 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.686 107 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.686 107 G C 0.122 175.009 174.900 -0.021 0.000 1.373 107 G CA -0.026 45.054 45.100 -0.033 0.000 0.838 107 G HN 0.499 nan 8.290 nan 0.000 0.588 108 E N -0.473 119.714 120.200 -0.020 0.000 2.118 108 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 108 E C 2.333 178.935 176.600 0.003 0.000 0.992 108 E CA 2.093 58.485 56.400 -0.013 0.000 0.804 108 E CB -0.221 29.468 29.700 -0.018 0.000 0.741 108 E HN 0.605 nan 8.360 nan 0.000 0.458 109 T N 0.012 114.570 114.554 0.006 0.000 2.737 109 T HA -0.070 4.279 4.350 -0.002 0.000 0.265 109 T C 1.716 176.445 174.700 0.048 0.000 1.038 109 T CA 1.177 63.289 62.100 0.020 0.000 1.144 109 T CB -0.675 68.200 68.868 0.012 0.000 0.866 109 T HN 0.432 nan 8.240 nan 0.000 0.434 110 G N 1.457 110.289 108.800 0.053 0.000 2.491 110 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 110 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 110 G C 1.695 176.703 174.900 0.179 0.000 1.180 110 G CA 1.257 46.422 45.100 0.108 0.000 0.774 110 G HN 0.443 nan 8.290 nan 0.000 0.562 111 V N 1.579 121.532 119.914 0.065 0.000 2.407 111 V HA -0.114 4.005 4.120 -0.002 0.000 0.248 111 V C 3.289 179.452 176.094 0.115 0.000 1.055 111 V CA 1.912 64.222 62.300 0.017 0.000 1.049 111 V CB -0.904 30.860 31.823 -0.098 0.000 0.662 111 V HN 0.498 nan 8.190 nan 0.000 0.455 112 A N 0.656 123.526 122.820 0.083 0.000 2.070 112 A HA -0.027 4.292 4.320 -0.002 0.000 0.220 112 A C 2.317 179.964 177.584 0.105 0.000 1.159 112 A CA 1.552 53.635 52.037 0.076 0.000 0.656 112 A CB -0.898 18.127 19.000 0.041 0.000 0.800 112 A HN 0.547 nan 8.150 nan 0.000 0.453 113 G N -1.576 107.307 108.800 0.139 0.000 2.534 113 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.217 113 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.217 113 G C 0.580 175.536 174.900 0.093 0.000 1.128 113 G CA 0.031 45.186 45.100 0.091 0.000 0.784 113 G HN 0.461 nan 8.290 nan 0.000 0.542 114 F N 2.517 122.461 119.950 -0.010 0.000 2.668 114 F HA 0.134 4.659 4.527 -0.003 0.000 0.365 114 F C 2.038 177.830 175.800 -0.013 0.000 1.165 114 F CA -0.313 57.684 58.000 -0.006 0.000 1.344 114 F CB -0.232 38.760 39.000 -0.014 0.000 1.658 114 F HN -0.032 nan 8.300 nan 0.000 0.620 115 T N -0.978 113.629 114.554 0.089 0.000 2.624 115 T HA -0.271 4.078 4.350 -0.002 0.000 0.268 115 T C 1.969 176.690 174.700 0.036 0.000 1.041 115 T CA 1.706 63.835 62.100 0.049 0.000 1.159 115 T CB -0.116 68.762 68.868 0.017 0.000 0.863 115 T HN 0.418 nan 8.240 nan 0.000 0.434 116 N N 1.303 120.020 118.700 0.028 0.000 2.142 116 N HA -0.040 4.699 4.740 -0.002 0.000 0.186 116 N C 2.236 177.760 175.510 0.024 0.000 1.023 116 N CA 1.372 54.431 53.050 0.015 0.000 0.852 116 N CB -0.491 37.997 38.487 0.001 0.000 0.998 116 N HN 0.387 nan 8.380 nan 0.000 0.424 117 S N 1.735 117.479 115.700 0.073 0.000 2.382 117 S HA 0.010 4.479 4.470 -0.002 0.000 0.228 117 S C 2.243 176.825 174.600 -0.030 0.000 1.027 117 S CA 0.614 58.841 58.200 0.045 0.000 0.991 117 S CB -0.372 62.899 63.200 0.118 0.000 0.823 117 S HN 0.223 nan 8.310 nan 0.000 0.469 118 L N 1.159 122.384 121.223 0.002 0.000 2.046 118 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 118 L C 2.876 179.721 176.870 -0.042 0.000 1.077 118 L CA 1.343 56.165 54.840 -0.030 0.000 0.747 118 L CB -0.450 41.615 42.059 0.011 0.000 0.896 118 L HN 0.275 nan 8.230 nan 0.000 0.432 119 R N 0.732 121.215 120.500 -0.029 0.000 2.081 119 R HA -0.168 4.171 4.340 -0.002 0.000 0.235 119 R C 2.281 178.535 176.300 -0.077 0.000 1.131 119 R CA 1.619 57.693 56.100 -0.043 0.000 0.960 119 R CB -0.138 30.145 30.300 -0.029 0.000 0.856 119 R HN 0.353 nan 8.270 nan 0.000 0.436 120 M N 0.170 119.719 119.600 -0.086 0.000 2.394 120 M HA -0.056 4.422 4.480 -0.002 0.000 0.264 120 M C 2.083 178.263 176.300 -0.200 0.000 1.073 120 M CA 1.086 56.306 55.300 -0.134 0.000 1.111 120 M CB -0.145 32.391 32.600 -0.106 0.000 1.401 120 M HN 0.150 nan 8.290 nan 0.000 0.448 121 L N 0.302 121.434 121.223 -0.152 0.000 2.072 121 L HA -0.168 4.170 4.340 -0.002 0.000 0.205 121 L C 2.747 179.533 176.870 -0.140 0.000 1.079 121 L CA 1.375 56.139 54.840 -0.126 0.000 0.752 121 L CB -0.503 41.480 42.059 -0.127 0.000 0.906 121 L HN 0.391 nan 8.230 nan 0.000 0.436 122 Q N 0.044 119.780 119.800 -0.106 0.000 2.096 122 Q HA -0.269 4.070 4.340 -0.002 0.000 0.204 122 Q C 1.965 177.881 176.000 -0.141 0.000 0.982 122 Q CA 1.702 57.455 55.803 -0.083 0.000 0.850 122 Q CB 0.075 28.782 28.738 -0.052 0.000 0.901 122 Q HN 0.487 nan 8.270 nan 0.000 0.422 123 Q N -0.067 119.619 119.800 -0.189 0.000 2.482 123 Q HA -0.019 4.320 4.340 -0.002 0.000 0.209 123 Q C -0.510 175.266 176.000 -0.374 0.000 0.961 123 Q CA 0.357 56.026 55.803 -0.222 0.000 0.945 123 Q CB 0.309 28.941 28.738 -0.176 0.000 1.012 123 Q HN 0.234 nan 8.270 nan 0.000 0.515 124 K N 0.000 120.034 120.400 -0.610 0.000 3.069 124 K HA -0.221 4.098 4.320 -0.002 0.000 0.267 124 K C -0.711 175.048 176.600 -1.403 0.000 1.082 124 K CA 0.691 56.212 56.287 -1.276 0.000 0.782 124 K CB -1.591 30.402 32.500 -0.845 0.000 1.230 124 K HN 0.262 nan 8.250 nan 0.000 0.488 125 R N 0.422 120.416 120.500 -0.844 0.000 2.755 125 R HA 0.132 4.471 4.340 -0.002 0.000 0.268 125 R C 0.640 176.760 176.300 -0.300 0.000 1.295 125 R CA -0.447 55.346 56.100 -0.510 0.000 1.379 125 R CB -0.131 30.009 30.300 -0.267 0.000 1.170 125 R HN 0.270 nan 8.270 nan 0.000 0.584 126 W N 1.244 122.529 121.300 -0.023 0.000 2.335 126 W HA -0.251 4.409 4.660 -0.000 0.000 0.311 126 W C 2.195 178.715 176.519 0.001 0.000 1.213 126 W CA 0.878 58.215 57.345 -0.013 0.000 1.274 126 W CB -0.194 29.270 29.460 0.006 0.000 1.148 126 W HN 0.521 nan 8.180 nan 0.000 0.498 127 A N 0.852 123.793 122.820 0.202 0.000 1.933 127 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 127 A C 2.087 179.716 177.584 0.075 0.000 1.175 127 A CA 2.226 54.338 52.037 0.125 0.000 0.628 127 A CB -1.182 17.870 19.000 0.087 0.000 0.814 127 A HN 0.245 nan 8.150 nan 0.000 0.444 128 A N -0.283 122.556 122.820 0.032 0.000 1.968 128 A HA 0.257 4.576 4.320 -0.002 0.000 0.217 128 A C 2.449 180.047 177.584 0.024 0.000 1.169 128 A CA 1.732 53.775 52.037 0.010 0.000 0.638 128 A CB -0.841 18.143 19.000 -0.026 0.000 0.812 128 A HN 0.958 nan 8.150 nan 0.000 0.446 129 A N 0.084 122.924 122.820 0.032 0.000 1.902 129 A HA 0.162 4.480 4.320 -0.002 0.000 0.217 129 A C 2.503 180.141 177.584 0.089 0.000 1.181 129 A CA 2.022 54.078 52.037 0.031 0.000 0.623 129 A CB -1.023 17.968 19.000 -0.015 0.000 0.818 129 A HN 1.015 nan 8.150 nan 0.000 0.443 130 A N -0.145 122.751 122.820 0.128 0.000 1.902 130 A HA 0.136 4.455 4.320 -0.002 0.000 0.217 130 A C 2.498 180.138 177.584 0.092 0.000 1.181 130 A CA 2.192 54.322 52.037 0.155 0.000 0.623 130 A CB -0.992 18.099 19.000 0.152 0.000 0.818 130 A HN 1.060 nan 8.150 nan 0.000 0.443 131 A N -0.356 122.497 122.820 0.055 0.000 1.930 131 A HA 0.225 4.544 4.320 -0.002 0.000 0.217 131 A C 2.478 180.070 177.584 0.013 0.000 1.175 131 A CA 1.937 53.980 52.037 0.010 0.000 0.627 131 A CB -0.895 18.109 19.000 0.008 0.000 0.815 131 A HN 0.994 nan 8.150 nan 0.000 0.443 132 A N -0.142 122.708 122.820 0.050 0.000 1.897 132 A HA 0.240 4.559 4.320 -0.002 0.000 0.215 132 A C 2.479 180.146 177.584 0.139 0.000 1.181 132 A CA 1.820 53.896 52.037 0.064 0.000 0.620 132 A CB -0.977 18.063 19.000 0.067 0.000 0.821 132 A HN 1.023 nan 8.150 nan 0.000 0.443 133 A N -0.128 122.838 122.820 0.243 0.000 1.972 133 A HA 0.191 4.509 4.320 -0.002 0.000 0.219 133 A C 2.374 180.206 177.584 0.413 0.000 1.169 133 A CA 1.809 54.145 52.037 0.498 0.000 0.635 133 A CB -0.833 18.490 19.000 0.537 0.000 0.810 133 A HN 1.055 nan 8.150 nan 0.000 0.446 134 A N -0.369 122.493 122.820 0.070 0.000 2.067 134 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 134 A C 1.266 178.661 177.584 -0.315 0.000 1.158 134 A CA 1.071 52.853 52.037 -0.426 0.000 0.661 134 A CB -0.259 18.372 19.000 -0.614 0.000 0.801 134 A HN 0.473 nan 8.150 nan 0.000 0.452 135 K N 1.554 121.916 120.400 -0.064 0.000 2.265 135 K HA 0.315 4.634 4.320 -0.002 0.000 0.242 135 K C -0.695 175.931 176.600 0.043 0.000 1.137 135 K CA 0.172 56.447 56.287 -0.020 0.000 1.082 135 K CB 0.248 32.733 32.500 -0.024 0.000 1.731 135 K HN 0.460 nan 8.250 nan 0.000 0.392 136 S N -0.823 114.963 115.700 0.143 0.000 2.570 136 S HA 0.310 4.779 4.470 -0.002 0.000 0.270 136 S C 0.564 175.314 174.600 0.249 0.000 1.149 136 S CA -1.188 57.117 58.200 0.174 0.000 0.837 136 S CB 1.963 65.379 63.200 0.360 0.000 1.124 136 S HN 0.510 nan 8.310 nan 0.000 0.465 137 R N -0.100 120.519 120.500 0.200 0.000 2.083 137 R HA -0.142 4.196 4.340 -0.002 0.000 0.237 137 R C 1.925 178.401 176.300 0.293 0.000 1.137 137 R CA 2.177 58.397 56.100 0.198 0.000 0.951 137 R CB -0.584 29.807 30.300 0.153 0.000 0.851 137 R HN 0.790 nan 8.270 nan 0.000 0.434 138 W N 0.803 122.235 121.300 0.219 0.000 2.290 138 W HA -0.341 4.318 4.660 -0.001 0.000 0.323 138 W C 1.902 178.553 176.519 0.219 0.000 1.260 138 W CA 2.146 59.639 57.345 0.246 0.000 1.266 138 W CB -1.077 28.618 29.460 0.392 0.000 1.149 138 W HN 0.245 nan 8.180 nan 0.000 0.482 139 Y N 1.340 121.679 120.300 0.064 0.000 2.145 139 Y HA -0.251 4.298 4.550 -0.002 0.000 0.286 139 Y C 2.275 178.102 175.900 -0.122 0.000 1.145 139 Y CA 2.807 60.785 58.100 -0.203 0.000 1.148 139 Y CB -1.024 37.420 38.460 -0.028 0.000 0.981 139 Y HN 0.044 nan 8.280 nan 0.000 0.507 140 N N -0.740 118.030 118.700 0.117 0.000 2.331 140 N HA -0.160 4.578 4.740 -0.002 0.000 0.180 140 N C 1.636 177.100 175.510 -0.077 0.000 1.019 140 N CA 1.108 54.162 53.050 0.007 0.000 0.881 140 N CB -0.018 38.526 38.487 0.094 0.000 0.972 140 N HN 0.385 nan 8.380 nan 0.000 0.435 141 Q N -0.338 119.438 119.800 -0.040 0.000 2.096 141 Q HA 0.020 4.359 4.340 -0.002 0.000 0.197 141 Q C 0.484 176.420 176.000 -0.106 0.000 0.964 141 Q CA 1.111 56.887 55.803 -0.044 0.000 0.838 141 Q CB -0.146 28.608 28.738 0.027 0.000 0.906 141 Q HN 0.403 nan 8.270 nan 0.000 0.444 142 T N -1.523 112.918 114.554 -0.188 0.000 3.317 142 T HA 0.322 4.671 4.350 -0.002 0.000 0.361 142 T C -2.399 172.065 174.700 -0.393 0.000 1.499 142 T CA -1.659 60.315 62.100 -0.210 0.000 1.529 142 T CB 1.554 70.358 68.868 -0.106 0.000 0.997 142 T HN -0.126 nan 8.240 nan 0.000 0.624 143 P HA -0.040 nan 4.420 nan 0.000 0.217 143 P C 1.275 178.305 177.300 -0.451 0.000 1.151 143 P CA 0.904 63.629 63.100 -0.627 0.000 0.828 143 P CB 0.222 31.592 31.700 -0.549 0.000 0.788 144 N N -0.290 118.243 118.700 -0.277 0.000 2.142 144 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 144 N C 1.958 177.355 175.510 -0.188 0.000 1.023 144 N CA 0.786 53.714 53.050 -0.204 0.000 0.852 144 N CB -0.646 37.755 38.487 -0.143 0.000 0.998 144 N HN 0.129 nan 8.380 nan 0.000 0.424 145 R N 1.120 121.519 120.500 -0.170 0.000 2.070 145 R HA -0.010 4.329 4.340 -0.002 0.000 0.233 145 R C 1.949 178.170 176.300 -0.132 0.000 1.137 145 R CA 1.362 57.410 56.100 -0.086 0.000 0.945 145 R CB -0.342 29.955 30.300 -0.005 0.000 0.845 145 R HN 0.148 nan 8.270 nan 0.000 0.430 146 A N 1.622 124.195 122.820 -0.412 0.000 1.892 146 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 146 A C 2.120 179.578 177.584 -0.211 0.000 1.188 146 A CA 1.914 53.521 52.037 -0.717 0.000 0.631 146 A CB -0.439 17.787 19.000 -1.289 0.000 0.822 146 A HN 0.389 nan 8.150 nan 0.000 0.447 147 K N -0.779 119.541 120.400 -0.134 0.000 2.063 147 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 147 K C 2.361 178.959 176.600 -0.002 0.000 1.048 147 K CA 1.609 57.907 56.287 0.018 0.000 0.928 147 K CB -0.223 32.263 32.500 -0.023 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.421 120.878 120.500 -0.073 0.000 2.073 148 R HA -0.108 4.230 4.340 -0.002 0.000 0.234 148 R C 2.353 178.685 176.300 0.053 0.000 1.134 148 R CA 1.393 57.418 56.100 -0.124 0.000 0.952 148 R CB -0.512 29.571 30.300 -0.363 0.000 0.850 148 R HN 0.032 nan 8.270 nan 0.000 0.433 149 V N 1.378 121.378 119.914 0.144 0.000 2.358 149 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 149 V C 2.289 178.414 176.094 0.052 0.000 1.047 149 V CA 1.621 64.005 62.300 0.140 0.000 1.035 149 V CB -0.367 31.632 31.823 0.293 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N -0.056 120.650 120.570 0.227 0.000 2.179 150 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 150 I C 2.541 178.787 176.117 0.216 0.000 1.088 150 I CA 1.882 63.380 61.300 0.330 0.000 1.357 150 I CB -0.542 37.649 38.000 0.318 0.000 1.051 150 I HN 0.290 nan 8.210 nan 0.000 0.409 151 T N -0.034 114.591 114.554 0.120 0.000 2.833 151 T HA -0.162 4.186 4.350 -0.002 0.000 0.269 151 T C 1.839 176.559 174.700 0.034 0.000 1.054 151 T CA 1.881 64.024 62.100 0.073 0.000 1.135 151 T CB -0.278 68.610 68.868 0.033 0.000 0.869 151 T HN 0.405 nan 8.240 nan 0.000 0.466 152 T N 1.245 115.798 114.554 -0.000 0.000 2.737 152 T HA 0.021 4.369 4.350 -0.002 0.000 0.265 152 T C 1.587 176.198 174.700 -0.149 0.000 1.038 152 T CA 0.976 63.006 62.100 -0.116 0.000 1.144 152 T CB -0.503 68.282 68.868 -0.138 0.000 0.866 152 T HN 0.412 nan 8.240 nan 0.000 0.434 153 F N 0.962 120.874 119.950 -0.064 0.000 2.186 153 F HA -0.017 4.509 4.527 -0.001 0.000 0.299 153 F C 2.884 178.586 175.800 -0.162 0.000 1.090 153 F CA 0.567 58.508 58.000 -0.098 0.000 1.307 153 F CB -0.017 39.007 39.000 0.040 0.000 1.019 153 F HN -0.036 nan 8.300 nan 0.000 0.489 154 R N 0.191 120.812 120.500 0.201 0.000 2.070 154 R HA -0.171 4.167 4.340 -0.002 0.000 0.233 154 R C 2.307 178.516 176.300 -0.152 0.000 1.137 154 R CA 2.129 58.289 56.100 0.099 0.000 0.945 154 R CB -0.699 29.679 30.300 0.130 0.000 0.845 154 R HN 0.310 nan 8.270 nan 0.000 0.430 155 T N -3.366 111.099 114.554 -0.149 0.000 3.067 155 T HA 0.107 4.456 4.350 -0.002 0.000 0.257 155 T C 1.263 175.774 174.700 -0.314 0.000 1.105 155 T CA 0.848 62.823 62.100 -0.209 0.000 1.104 155 T CB 0.369 69.176 68.868 -0.103 0.000 0.925 155 T HN 0.479 nan 8.240 nan 0.000 0.498 156 G N 1.521 110.096 108.800 -0.375 0.000 2.168 156 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.257 156 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.257 156 G C 0.279 174.974 174.900 -0.342 0.000 0.997 156 G CA 0.988 45.851 45.100 -0.394 0.000 0.708 156 G HN 1.312 nan 8.290 nan 0.000 0.520 157 T N -4.957 109.426 114.554 -0.284 0.000 2.864 157 T HA 0.577 4.926 4.350 -0.002 0.000 0.289 157 T C 0.318 174.911 174.700 -0.177 0.000 1.082 157 T CA -0.510 61.452 62.100 -0.231 0.000 1.009 157 T CB 1.314 70.139 68.868 -0.072 0.000 1.234 157 T HN 0.276 nan 8.240 nan 0.000 0.526 158 W N 0.332 121.639 121.300 0.011 0.000 3.325 158 W HA 0.234 4.893 4.660 -0.001 0.000 0.370 158 W C 0.912 177.491 176.519 0.099 0.000 1.169 158 W CA -0.600 56.786 57.345 0.069 0.000 1.874 158 W CB 0.154 29.639 29.460 0.041 0.000 1.076 158 W HN 0.748 nan 8.180 nan 0.000 0.684 159 D N 0.876 121.416 120.400 0.234 0.000 2.149 159 D HA -0.240 4.399 4.640 -0.002 0.000 0.194 159 D C 2.221 178.587 176.300 0.109 0.000 1.001 159 D CA 1.817 55.904 54.000 0.144 0.000 0.849 159 D CB -0.552 40.289 40.800 0.068 0.000 0.939 159 D HN 0.199 nan 8.370 nan 0.000 0.449 160 A N -0.529 122.342 122.820 0.084 0.000 2.121 160 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 160 A C 1.341 178.784 177.584 -0.234 0.000 1.154 160 A CA 0.838 52.819 52.037 -0.093 0.000 0.679 160 A CB -0.610 18.275 19.000 -0.192 0.000 0.795 160 A HN 0.306 nan 8.150 nan 0.000 0.458 161 Y N -0.603 119.756 120.300 0.099 0.000 2.458 161 Y HA 0.273 4.821 4.550 -0.002 0.000 0.256 161 Y C 0.907 176.818 175.900 0.018 0.000 1.159 161 Y CA 0.047 58.180 58.100 0.055 0.000 1.261 161 Y CB 0.297 38.789 38.460 0.054 0.000 1.119 161 Y HN 0.134 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.477 120.400 0.128 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.332 56.287 0.075 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543