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 1igm_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVHLLESGGN LVQPGGSLRL ScAASGFTFN IFVMSWVRQA PGKGLEWVSG DATA SEQUENCE VFGSGGNTDY ADAVKGRFTI TRDNSKNTLY LQMNSLRAED TAIYYcAKHR DATA SEQUENCE VSYVLTGFDS WGQGTLVTVS SGSASAPTL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.355 176.600 -0.408 0.000 1.382 1 E CA 0.000 56.285 56.400 -0.192 0.000 0.976 1 E CB 0.000 29.595 29.700 -0.176 0.000 0.812 2 V N 4.994 124.746 119.914 -0.270 0.000 2.493 2 V HA 0.095 4.215 4.120 0.001 0.000 0.292 2 V C -0.071 175.843 176.094 -0.300 0.000 1.016 2 V CA 0.541 62.749 62.300 -0.153 0.000 1.097 2 V CB -0.354 31.354 31.823 -0.192 0.000 0.947 2 V HN 0.484 nan 8.190 nan 0.000 0.479 3 H N 4.948 124.093 119.070 0.125 0.000 2.860 3 H HA 0.568 5.125 4.556 0.002 0.000 0.312 3 H C -0.701 174.676 175.328 0.081 0.000 0.995 3 H CA -0.610 55.483 56.048 0.076 0.000 1.311 3 H CB 1.088 30.876 29.762 0.043 0.000 1.478 3 H HN 0.528 nan 8.280 nan 0.000 0.508 4 L N 4.313 125.639 121.223 0.172 0.000 2.283 4 L HA 0.283 4.623 4.340 0.001 0.000 0.281 4 L C -0.802 176.122 176.870 0.090 0.000 1.033 4 L CA -0.541 54.364 54.840 0.108 0.000 0.848 4 L CB 0.941 43.040 42.059 0.067 0.000 1.226 4 L HN 0.401 nan 8.230 nan 0.000 0.429 5 L N 4.119 125.379 121.223 0.060 0.000 2.272 5 L HA 0.469 4.810 4.340 0.001 0.000 0.289 5 L C -0.151 176.751 176.870 0.053 0.000 1.032 5 L CA 0.013 54.886 54.840 0.056 0.000 0.810 5 L CB 1.581 43.660 42.059 0.033 0.000 1.205 5 L HN 0.661 nan 8.230 nan 0.000 0.422 6 E N 2.648 122.901 120.200 0.089 0.000 2.199 6 E HA 0.493 4.844 4.350 0.001 0.000 0.265 6 E C -0.750 175.915 176.600 0.109 0.000 0.882 6 E CA -0.495 55.985 56.400 0.132 0.000 0.759 6 E CB 2.172 31.994 29.700 0.204 0.000 1.148 6 E HN 0.615 nan 8.360 nan 0.000 0.412 7 S N 0.826 116.588 115.700 0.103 0.000 2.745 7 S HA 0.824 5.295 4.470 0.001 0.000 0.306 7 S C 0.840 175.467 174.600 0.045 0.000 1.137 7 S CA -0.028 58.210 58.200 0.063 0.000 0.900 7 S CB 1.722 64.949 63.200 0.045 0.000 1.176 7 S HN 0.846 nan 8.310 nan 0.000 0.520 8 G N -0.385 108.421 108.800 0.010 0.000 2.234 8 G HA2 -0.047 3.914 3.960 0.001 0.000 0.235 8 G HA3 -0.047 3.914 3.960 0.001 0.000 0.235 8 G C 0.618 175.477 174.900 -0.069 0.000 0.997 8 G CA 0.011 45.096 45.100 -0.026 0.000 0.623 8 G HN 1.566 nan 8.290 nan 0.000 0.514 9 G N 0.870 109.628 108.800 -0.070 0.000 2.365 9 G HA2 0.529 4.489 3.960 0.001 0.000 0.249 9 G HA3 0.529 4.489 3.960 0.001 0.000 0.249 9 G C 0.009 174.875 174.900 -0.058 0.000 1.288 9 G CA 0.905 45.947 45.100 -0.097 0.000 0.887 9 G HN 1.337 nan 8.290 nan 0.000 0.524 10 N N 0.942 119.601 118.700 -0.068 0.000 3.179 10 N HA 0.198 4.939 4.740 0.001 0.000 0.250 10 N C -1.194 174.293 175.510 -0.039 0.000 1.507 10 N CA -1.002 52.024 53.050 -0.040 0.000 0.883 10 N CB 1.066 39.533 38.487 -0.033 0.000 1.435 10 N HN 0.401 nan 8.380 nan 0.000 0.532 11 L N 0.752 121.961 121.223 -0.023 0.000 2.578 11 L HA 0.378 4.718 4.340 0.001 0.000 0.279 11 L C -0.332 176.522 176.870 -0.027 0.000 1.227 11 L CA 0.286 55.116 54.840 -0.017 0.000 0.900 11 L CB -0.072 41.981 42.059 -0.010 0.000 1.144 11 L HN 0.433 nan 8.230 nan 0.000 0.496 12 V N 5.329 125.228 119.914 -0.024 0.000 2.888 12 V HA 0.437 4.558 4.120 0.001 0.000 0.309 12 V C -0.440 175.644 176.094 -0.016 0.000 1.114 12 V CA -0.770 61.513 62.300 -0.029 0.000 0.940 12 V CB 2.142 33.934 31.823 -0.051 0.000 1.021 12 V HN 0.912 nan 8.190 nan 0.000 0.426 13 Q N 5.510 125.301 119.800 -0.015 0.000 2.421 13 Q HA 0.398 4.739 4.340 0.001 0.000 0.255 13 Q C -2.485 173.512 176.000 -0.005 0.000 1.013 13 Q CA -0.929 54.869 55.803 -0.008 0.000 0.895 13 Q CB 0.898 29.629 28.738 -0.010 0.000 1.271 13 Q HN 0.570 nan 8.270 nan 0.000 0.460 14 P HA 0.141 nan 4.420 nan 0.000 0.271 14 P C 0.069 177.372 177.300 0.004 0.000 1.216 14 P CA 0.808 63.912 63.100 0.008 0.000 0.771 14 P CB 0.891 32.597 31.700 0.010 0.000 0.864 15 G N 1.772 110.576 108.800 0.007 0.000 2.195 15 G HA2 -0.170 3.790 3.960 0.001 0.000 0.246 15 G HA3 -0.170 3.790 3.960 0.001 0.000 0.246 15 G C 0.671 175.568 174.900 -0.005 0.000 0.984 15 G CA -0.135 44.966 45.100 0.003 0.000 0.633 15 G HN 0.873 nan 8.290 nan 0.000 0.525 16 G N -0.083 108.711 108.800 -0.011 0.000 2.683 16 G HA2 0.595 4.556 3.960 0.001 0.000 0.260 16 G HA3 0.595 4.556 3.960 0.001 0.000 0.260 16 G C 0.298 175.174 174.900 -0.039 0.000 1.238 16 G CA 0.967 46.051 45.100 -0.027 0.000 0.934 16 G HN 1.696 nan 8.290 nan 0.000 0.534 17 S N -0.897 114.764 115.700 -0.065 0.000 2.619 17 S HA 0.598 5.068 4.470 0.001 0.000 0.280 17 S C -1.035 173.483 174.600 -0.137 0.000 1.150 17 S CA -0.773 57.368 58.200 -0.100 0.000 0.978 17 S CB 1.889 65.040 63.200 -0.082 0.000 1.041 17 S HN 0.500 nan 8.310 nan 0.000 0.485 18 L N 1.700 122.795 121.223 -0.213 0.000 2.313 18 L HA 0.700 5.040 4.340 0.001 0.000 0.268 18 L C -0.074 176.636 176.870 -0.266 0.000 1.010 18 L CA -0.838 53.861 54.840 -0.235 0.000 0.814 18 L CB 1.807 43.698 42.059 -0.280 0.000 1.304 18 L HN 0.906 nan 8.230 nan 0.000 0.441 19 R N 2.215 122.587 120.500 -0.213 0.000 2.422 19 R HA 0.571 4.912 4.340 0.001 0.000 0.307 19 R C -1.658 174.540 176.300 -0.170 0.000 1.004 19 R CA -0.650 55.344 56.100 -0.176 0.000 0.882 19 R CB 0.657 30.907 30.300 -0.084 0.000 1.164 19 R HN 0.431 nan 8.270 nan 0.000 0.489 20 L N 2.073 123.119 121.223 -0.295 0.000 2.375 20 L HA 0.472 4.813 4.340 0.001 0.000 0.271 20 L C -0.138 176.732 176.870 0.000 0.000 1.107 20 L CA 0.327 55.001 54.840 -0.277 0.000 0.806 20 L CB 1.895 43.535 42.059 -0.698 0.000 1.146 20 L HN 0.602 nan 8.230 nan 0.000 0.447 21 S N 0.493 116.280 115.700 0.144 0.000 2.548 21 S HA 0.693 5.164 4.470 0.001 0.000 0.286 21 S C -1.241 173.511 174.600 0.254 0.000 1.098 21 S CA -0.684 57.633 58.200 0.194 0.000 0.930 21 S CB 1.883 65.168 63.200 0.141 0.000 1.070 21 S HN 0.776 nan 8.310 nan 0.000 0.480 22 c N 2.254 120.919 118.600 0.108 0.000 2.516 22 c HA 0.890 5.461 4.570 0.001 0.000 0.338 22 c C -0.326 173.675 174.090 -0.147 0.000 1.132 22 c CA -0.396 55.918 56.329 -0.025 0.000 1.310 22 c CB -0.420 41.943 42.510 -0.245 0.000 1.898 22 c HN 1.011 nan 8.230 nan 0.000 0.452 23 A N 4.131 126.879 122.820 -0.120 0.000 2.324 23 A HA 0.957 5.278 4.320 0.001 0.000 0.330 23 A C 0.046 177.537 177.584 -0.155 0.000 1.165 23 A CA 0.153 52.074 52.037 -0.194 0.000 0.813 23 A CB 1.190 20.109 19.000 -0.134 0.000 1.197 23 A HN 2.211 nan 8.150 nan 0.000 0.484 24 A N 1.209 123.850 122.820 -0.298 0.000 2.322 24 A HA 0.939 5.259 4.320 0.001 0.000 0.327 24 A C 0.034 177.494 177.584 -0.207 0.000 1.134 24 A CA 0.060 52.002 52.037 -0.158 0.000 0.831 24 A CB 1.133 20.018 19.000 -0.192 0.000 1.288 24 A HN 2.179 nan 8.150 nan 0.000 0.472 25 S N -1.103 114.569 115.700 -0.047 0.000 2.547 25 S HA 0.648 5.118 4.470 0.001 0.000 0.270 25 S C 0.079 174.712 174.600 0.054 0.000 1.150 25 S CA 0.012 58.183 58.200 -0.048 0.000 0.850 25 S CB 0.983 64.228 63.200 0.075 0.000 1.118 25 S HN 2.664 nan 8.310 nan 0.000 0.461 26 G N 0.899 109.703 108.800 0.007 0.000 2.289 26 G HA2 0.126 4.087 3.960 0.001 0.000 0.280 26 G HA3 0.126 4.087 3.960 0.001 0.000 0.280 26 G C -0.388 174.617 174.900 0.176 0.000 1.089 26 G CA 0.342 45.475 45.100 0.055 0.000 0.939 26 G HN 2.170 nan 8.290 nan 0.000 0.499 27 F N -2.928 116.998 119.950 -0.040 0.000 2.740 27 F HA 0.577 5.105 4.527 0.001 0.000 0.312 27 F C -0.188 175.644 175.800 0.054 0.000 1.121 27 F CA -0.880 57.087 58.000 -0.055 0.000 0.977 27 F CB 0.318 39.189 39.000 -0.215 0.000 1.265 27 F HN 0.117 nan 8.300 nan 0.000 0.443 28 T N 4.382 119.086 114.554 0.251 0.000 3.462 28 T HA 0.054 4.405 4.350 0.001 0.000 0.257 28 T C 0.914 175.784 174.700 0.283 0.000 1.015 28 T CA 0.094 62.320 62.100 0.209 0.000 1.135 28 T CB -0.650 68.364 68.868 0.243 0.000 1.061 28 T HN 0.602 nan 8.240 nan 0.000 0.772 29 F N 4.225 124.022 119.950 -0.255 0.000 2.087 29 F HA -0.292 4.235 4.527 0.001 0.000 0.299 29 F C 1.876 177.740 175.800 0.106 0.000 1.100 29 F CA 2.127 59.945 58.000 -0.303 0.000 1.226 29 F CB -0.348 38.377 39.000 -0.459 0.000 0.983 29 F HN 0.589 nan 8.300 nan 0.000 0.479 30 N N -0.073 118.723 118.700 0.160 0.000 2.571 30 N HA -0.093 4.648 4.740 0.001 0.000 0.189 30 N C 1.388 176.933 175.510 0.059 0.000 1.154 30 N CA 1.259 54.358 53.050 0.082 0.000 0.907 30 N CB -0.619 37.953 38.487 0.142 0.000 0.977 30 N HN 0.527 nan 8.380 nan 0.000 0.449 31 I N -1.451 119.197 120.570 0.131 0.000 4.057 31 I HA 0.244 4.415 4.170 0.001 0.000 0.334 31 I C -0.463 175.619 176.117 -0.057 0.000 1.308 31 I CA -0.164 61.166 61.300 0.049 0.000 1.125 31 I CB 0.299 38.335 38.000 0.060 0.000 1.034 31 I HN -0.044 nan 8.210 nan 0.000 0.401 32 F N -0.291 119.653 119.950 -0.011 0.000 2.470 32 F HA 0.380 4.908 4.527 0.002 0.000 0.329 32 F C 0.306 176.011 175.800 -0.158 0.000 1.072 32 F CA -0.624 57.361 58.000 -0.025 0.000 0.989 32 F CB 1.303 40.343 39.000 0.066 0.000 1.193 32 F HN -0.472 nan 8.300 nan 0.000 0.481 33 V N 4.270 124.180 119.914 -0.007 0.000 2.649 33 V HA 0.289 4.410 4.120 0.001 0.000 0.292 33 V C 0.121 176.014 176.094 -0.335 0.000 1.055 33 V CA -0.366 61.722 62.300 -0.352 0.000 1.023 33 V CB 1.108 32.519 31.823 -0.687 0.000 0.992 33 V HN 0.507 nan 8.190 nan 0.000 0.480 34 M N 3.269 122.636 119.600 -0.389 0.000 2.464 34 M HA 0.501 4.982 4.480 0.001 0.000 0.308 34 M C -0.588 175.584 176.300 -0.213 0.000 1.127 34 M CA -0.174 54.978 55.300 -0.247 0.000 0.913 34 M CB 1.892 34.347 32.600 -0.243 0.000 1.689 34 M HN 0.580 nan 8.290 nan 0.000 0.445 35 S N 0.924 116.520 115.700 -0.172 0.000 2.568 35 S HA 0.735 5.205 4.470 0.001 0.000 0.293 35 S C -1.877 172.543 174.600 -0.300 0.000 1.089 35 S CA -0.537 57.614 58.200 -0.081 0.000 0.945 35 S CB 1.517 64.804 63.200 0.145 0.000 1.077 35 S HN 0.587 nan 8.310 nan 0.000 0.485 36 W N 1.698 122.930 121.300 -0.113 0.000 2.478 36 W HA 0.645 5.305 4.660 -0.000 0.000 0.318 36 W C -0.404 176.095 176.519 -0.032 0.000 1.062 36 W CA -0.549 56.770 57.345 -0.044 0.000 1.210 36 W CB 1.362 30.851 29.460 0.049 0.000 1.325 36 W HN 0.384 nan 8.180 nan 0.000 0.496 37 V N 5.579 125.678 119.914 0.308 0.000 2.656 37 V HA 0.740 4.860 4.120 0.001 0.000 0.307 37 V C -0.438 175.849 176.094 0.321 0.000 1.051 37 V CA -1.098 61.397 62.300 0.325 0.000 0.893 37 V CB 1.412 33.474 31.823 0.399 0.000 0.999 37 V HN 0.695 nan 8.190 nan 0.000 0.426 38 R N 4.304 124.879 120.500 0.124 0.000 2.828 38 R HA 0.750 5.091 4.340 0.001 0.000 0.264 38 R C -0.937 175.357 176.300 -0.010 0.000 1.022 38 R CA -0.896 55.094 56.100 -0.183 0.000 1.021 38 R CB 1.792 31.674 30.300 -0.698 0.000 1.163 38 R HN 0.707 nan 8.270 nan 0.000 0.494 39 Q N 1.277 121.025 119.800 -0.086 0.000 2.444 39 Q HA 0.413 4.754 4.340 0.001 0.000 0.251 39 Q C -1.529 174.454 176.000 -0.028 0.000 0.939 39 Q CA -0.502 55.316 55.803 0.026 0.000 0.740 39 Q CB 2.050 30.889 28.738 0.168 0.000 1.308 39 Q HN 0.836 nan 8.270 nan 0.000 0.461 40 A N 4.630 127.442 122.820 -0.014 0.000 2.401 40 A HA 0.539 4.859 4.320 0.001 0.000 0.259 40 A C -2.301 175.291 177.584 0.013 0.000 1.103 40 A CA -1.249 50.785 52.037 -0.005 0.000 0.789 40 A CB -0.065 18.939 19.000 0.005 0.000 1.035 40 A HN 0.545 nan 8.150 nan 0.000 0.491 41 P HA 0.218 nan 4.420 nan 0.000 0.258 41 P C 0.706 178.017 177.300 0.018 0.000 1.187 41 P CA 1.756 64.867 63.100 0.018 0.000 0.767 41 P CB 0.210 31.921 31.700 0.018 0.000 0.770 42 G N 0.772 109.583 108.800 0.019 0.000 2.248 42 G HA2 -0.141 3.820 3.960 0.001 0.000 0.252 42 G HA3 -0.141 3.820 3.960 0.001 0.000 0.252 42 G C -0.177 174.734 174.900 0.019 0.000 1.085 42 G CA 0.013 45.123 45.100 0.017 0.000 0.845 42 G HN 0.721 nan 8.290 nan 0.000 0.494 43 K N -1.294 119.120 120.400 0.023 0.000 2.625 43 K HA 0.698 5.019 4.320 0.001 0.000 0.284 43 K C 0.798 177.420 176.600 0.036 0.000 0.984 43 K CA 0.300 56.604 56.287 0.028 0.000 0.865 43 K CB 0.680 33.197 32.500 0.028 0.000 1.468 43 K HN 0.770 nan 8.250 nan 0.000 0.407 44 G N 0.860 109.685 108.800 0.042 0.000 2.509 44 G HA2 0.482 4.443 3.960 0.001 0.000 0.269 44 G HA3 0.482 4.443 3.960 0.001 0.000 0.269 44 G C -0.800 174.149 174.900 0.082 0.000 1.416 44 G CA -0.699 44.433 45.100 0.053 0.000 1.052 44 G HN 0.399 nan 8.290 nan 0.000 0.542 45 L N 0.499 121.788 121.223 0.110 0.000 2.292 45 L HA 0.397 4.737 4.340 0.001 0.000 0.284 45 L C 0.005 176.988 176.870 0.188 0.000 1.065 45 L CA -0.423 54.521 54.840 0.173 0.000 0.806 45 L CB 1.446 43.635 42.059 0.217 0.000 1.175 45 L HN 0.741 nan 8.230 nan 0.000 0.431 46 E N 2.793 123.114 120.200 0.203 0.000 2.218 46 E HA 0.174 4.524 4.350 0.001 0.000 0.263 46 E C -1.267 175.519 176.600 0.311 0.000 0.879 46 E CA -0.904 55.633 56.400 0.228 0.000 0.762 46 E CB 1.189 30.978 29.700 0.150 0.000 1.166 46 E HN 0.520 nan 8.360 nan 0.000 0.415 47 W N 5.128 126.543 121.300 0.191 0.000 2.210 47 W HA 0.211 4.872 4.660 0.001 0.000 0.330 47 W C -0.501 176.131 176.519 0.188 0.000 1.334 47 W CA -0.000 57.475 57.345 0.217 0.000 1.227 47 W CB 1.065 30.672 29.460 0.244 0.000 1.178 47 W HN 0.441 nan 8.180 nan 0.000 0.560 48 V N 3.662 123.267 119.914 -0.516 0.000 2.735 48 V HA 0.154 4.275 4.120 0.001 0.000 0.234 48 V C 0.575 176.105 176.094 -0.941 0.000 1.121 48 V CA 1.188 63.224 62.300 -0.440 0.000 1.160 48 V CB -0.004 31.837 31.823 0.031 0.000 0.908 48 V HN 0.641 nan 8.190 nan 0.000 0.495 49 S N -0.774 114.374 115.700 -0.919 0.000 2.564 49 S HA 0.795 5.265 4.470 0.001 0.000 0.274 49 S C -0.518 173.862 174.600 -0.366 0.000 1.124 49 S CA -0.101 57.642 58.200 -0.761 0.000 0.869 49 S CB 2.010 64.967 63.200 -0.404 0.000 1.105 49 S HN 0.606 nan 8.310 nan 0.000 0.472 50 G N -0.047 108.709 108.800 -0.074 0.000 2.542 50 G HA2 0.666 4.627 3.960 0.001 0.000 0.311 50 G HA3 0.666 4.627 3.960 0.001 0.000 0.311 50 G C -1.529 173.303 174.900 -0.113 0.000 1.298 50 G CA -0.834 44.321 45.100 0.092 0.000 0.973 50 G HN 1.156 nan 8.290 nan 0.000 0.487 51 V N 2.174 121.990 119.914 -0.165 0.000 2.680 51 V HA 0.761 4.882 4.120 0.001 0.000 0.309 51 V C -1.367 174.613 176.094 -0.190 0.000 1.052 51 V CA -1.064 61.173 62.300 -0.106 0.000 0.908 51 V CB 1.795 33.608 31.823 -0.017 0.000 1.001 51 V HN 0.549 nan 8.190 nan 0.000 0.431 52 F N 6.307 126.228 119.950 -0.049 0.000 2.300 52 F HA 0.622 5.150 4.527 0.002 0.000 0.364 52 F C 1.291 177.059 175.800 -0.054 0.000 1.090 52 F CA 0.422 58.390 58.000 -0.053 0.000 1.200 52 F CB 0.858 39.849 39.000 -0.014 0.000 1.493 52 F HN 0.904 nan 8.300 nan 0.000 0.518 53 G N 1.968 110.833 108.800 0.107 0.000 4.217 53 G HA2 -0.486 3.474 3.960 0.001 0.000 0.366 53 G HA3 -0.486 3.474 3.960 0.001 0.000 0.366 53 G C 1.657 176.584 174.900 0.045 0.000 1.707 53 G CA 1.208 46.334 45.100 0.043 0.000 1.697 53 G HN 0.678 nan 8.290 nan 0.000 0.855 54 S N 1.247 116.991 115.700 0.072 0.000 2.555 54 S HA 0.361 4.831 4.470 0.001 0.000 0.230 54 S C 2.115 176.765 174.600 0.082 0.000 0.978 54 S CA 1.227 59.465 58.200 0.064 0.000 0.934 54 S CB -0.167 63.060 63.200 0.045 0.000 0.766 54 S HN 2.609 nan 8.310 nan 0.000 0.533 55 G N 0.648 109.507 108.800 0.098 0.000 2.225 55 G HA2 -0.087 3.874 3.960 0.001 0.000 0.264 55 G HA3 -0.087 3.874 3.960 0.001 0.000 0.264 55 G C 0.514 175.482 174.900 0.113 0.000 1.060 55 G CA 0.125 45.292 45.100 0.113 0.000 0.833 55 G HN 0.897 nan 8.290 nan 0.000 0.498 56 G N -0.136 108.740 108.800 0.126 0.000 3.197 56 G HA2 0.307 4.267 3.960 0.001 0.000 0.167 56 G HA3 0.307 4.267 3.960 0.001 0.000 0.167 56 G C 0.504 175.490 174.900 0.144 0.000 1.914 56 G CA 0.254 45.417 45.100 0.104 0.000 0.956 56 G HN 0.687 nan 8.290 nan 0.000 0.480 57 N N 0.343 119.142 118.700 0.165 0.000 2.458 57 N HA 0.341 5.082 4.740 0.001 0.000 0.258 57 N C -0.285 175.411 175.510 0.311 0.000 1.219 57 N CA 0.308 53.492 53.050 0.223 0.000 0.902 57 N CB 0.521 39.103 38.487 0.159 0.000 1.076 57 N HN 0.519 nan 8.380 nan 0.000 0.455 58 T N -0.270 114.405 114.554 0.202 0.000 2.887 58 T HA 0.449 4.800 4.350 0.001 0.000 0.288 58 T C -1.280 173.458 174.700 0.065 0.000 1.021 58 T CA -1.086 61.058 62.100 0.073 0.000 1.000 58 T CB 1.766 70.638 68.868 0.008 0.000 1.034 58 T HN 0.259 nan 8.240 nan 0.000 0.467 59 D N 1.060 121.445 120.400 -0.025 0.000 2.575 59 D HA 0.442 5.083 4.640 0.001 0.000 0.236 59 D C -1.128 175.075 176.300 -0.163 0.000 1.075 59 D CA -0.239 53.824 54.000 0.105 0.000 0.860 59 D CB 2.035 43.036 40.800 0.335 0.000 1.475 59 D HN 0.563 nan 8.370 nan 0.000 0.474 60 Y N -0.002 120.353 120.300 0.091 0.000 2.570 60 Y HA 0.536 5.087 4.550 0.001 0.000 0.345 60 Y C 0.482 176.348 175.900 -0.056 0.000 1.014 60 Y CA -1.177 56.857 58.100 -0.111 0.000 1.063 60 Y CB 1.447 39.868 38.460 -0.064 0.000 1.272 60 Y HN 0.406 nan 8.280 nan 0.000 0.477 61 A N 0.875 123.674 122.820 -0.035 0.000 2.371 61 A HA 0.135 4.455 4.320 0.001 0.000 0.257 61 A C 0.981 178.601 177.584 0.059 0.000 1.089 61 A CA -0.217 51.867 52.037 0.078 0.000 0.794 61 A CB 0.088 19.093 19.000 0.008 0.000 1.029 61 A HN 0.952 nan 8.150 nan 0.000 0.488 62 D N 1.524 121.966 120.400 0.071 0.000 2.133 62 D HA -0.199 4.442 4.640 0.001 0.000 0.195 62 D C 2.195 178.471 176.300 -0.040 0.000 0.997 62 D CA 1.881 55.896 54.000 0.025 0.000 0.840 62 D CB -0.039 40.785 40.800 0.040 0.000 0.947 62 D HN 0.671 nan 8.370 nan 0.000 0.452 63 A N 0.713 123.499 122.820 -0.056 0.000 1.865 63 A HA -0.161 4.160 4.320 0.001 0.000 0.217 63 A C 2.524 179.962 177.584 -0.244 0.000 1.191 63 A CA 1.308 53.275 52.037 -0.116 0.000 0.623 63 A CB -0.816 18.127 19.000 -0.094 0.000 0.826 63 A HN 0.167 nan 8.150 nan 0.000 0.444 64 V N -0.139 119.588 119.914 -0.313 0.000 2.809 64 V HA -0.158 3.963 4.120 0.001 0.000 0.256 64 V C 2.112 177.944 176.094 -0.437 0.000 1.080 64 V CA 1.512 63.460 62.300 -0.587 0.000 1.102 64 V CB -0.629 30.925 31.823 -0.448 0.000 0.705 64 V HN 0.410 nan 8.190 nan 0.000 0.475 65 K N 0.945 121.188 120.400 -0.261 0.000 2.524 65 K HA -0.287 4.033 4.320 0.001 0.000 0.225 65 K C 1.939 178.319 176.600 -0.365 0.000 0.687 65 K CA 2.227 58.356 56.287 -0.263 0.000 0.875 65 K CB -1.536 30.884 32.500 -0.133 0.000 0.336 65 K HN 0.450 nan 8.250 nan 0.000 1.012 66 G N 0.565 109.229 108.800 -0.226 0.000 2.625 66 G HA2 -0.200 3.761 3.960 0.001 0.000 0.214 66 G HA3 -0.200 3.761 3.960 0.001 0.000 0.214 66 G C 1.558 176.378 174.900 -0.134 0.000 1.132 66 G CA 0.729 45.722 45.100 -0.179 0.000 0.782 66 G HN 0.359 nan 8.290 nan 0.000 0.538 67 R N -0.988 119.437 120.500 -0.125 0.000 2.090 67 R HA 0.158 4.499 4.340 0.001 0.000 0.219 67 R C 0.040 176.497 176.300 0.263 0.000 1.100 67 R CA 0.264 56.386 56.100 0.037 0.000 0.991 67 R CB -0.011 30.291 30.300 0.003 0.000 0.893 67 R HN 0.236 nan 8.270 nan 0.000 0.443 68 F N 1.028 120.866 119.950 -0.187 0.000 2.422 68 F HA 0.374 4.902 4.527 0.002 0.000 0.333 68 F C 0.292 175.982 175.800 -0.184 0.000 1.095 68 F CA -1.154 56.761 58.000 -0.142 0.000 1.038 68 F CB 1.661 40.628 39.000 -0.055 0.000 1.156 68 F HN -0.263 nan 8.300 nan 0.000 0.483 69 T N 4.290 118.949 114.554 0.174 0.000 2.881 69 T HA 0.543 4.894 4.350 0.001 0.000 0.290 69 T C -0.815 174.060 174.700 0.293 0.000 1.000 69 T CA -0.419 61.822 62.100 0.234 0.000 0.978 69 T CB 1.824 70.754 68.868 0.105 0.000 0.997 69 T HN 0.506 nan 8.240 nan 0.000 0.443 70 I N 3.147 123.965 120.570 0.413 0.000 2.404 70 I HA 0.629 4.800 4.170 0.001 0.000 0.293 70 I C -0.833 175.437 176.117 0.256 0.000 0.992 70 I CA -0.075 61.398 61.300 0.287 0.000 1.149 70 I CB 1.152 39.262 38.000 0.183 0.000 1.315 70 I HN 0.623 nan 8.210 nan 0.000 0.446 71 T N 5.681 120.417 114.554 0.304 0.000 2.952 71 T HA 0.546 4.897 4.350 0.001 0.000 0.305 71 T C -0.965 173.987 174.700 0.419 0.000 1.064 71 T CA -0.910 61.374 62.100 0.306 0.000 1.008 71 T CB 1.580 70.593 68.868 0.242 0.000 1.078 71 T HN 0.619 nan 8.240 nan 0.000 0.459 72 R N 0.562 121.262 120.500 0.332 0.000 2.407 72 R HA 0.713 5.054 4.340 0.001 0.000 0.303 72 R C -1.098 175.441 176.300 0.398 0.000 0.981 72 R CA -0.829 55.486 56.100 0.359 0.000 0.905 72 R CB 0.504 30.965 30.300 0.269 0.000 1.099 72 R HN 0.427 nan 8.270 nan 0.000 0.459 73 D N 1.975 122.654 120.400 0.464 0.000 2.443 73 D HA 0.187 4.828 4.640 0.001 0.000 0.221 73 D C -0.258 176.180 176.300 0.229 0.000 1.097 73 D CA -0.274 53.922 54.000 0.327 0.000 0.865 73 D CB 0.717 41.730 40.800 0.356 0.000 1.034 73 D HN 0.495 nan 8.370 nan 0.000 0.511 74 N N 1.257 120.096 118.700 0.231 0.000 2.216 74 N HA -0.114 4.626 4.740 0.001 0.000 0.183 74 N C 1.474 177.049 175.510 0.107 0.000 1.017 74 N CA 0.571 53.764 53.050 0.237 0.000 0.861 74 N CB 0.170 38.782 38.487 0.208 0.000 0.986 74 N HN 0.256 nan 8.380 nan 0.000 0.428 75 S N 0.791 116.538 115.700 0.078 0.000 2.465 75 S HA -0.117 4.354 4.470 0.001 0.000 0.241 75 S C 1.456 176.056 174.600 -0.001 0.000 1.000 75 S CA 1.158 59.381 58.200 0.038 0.000 0.964 75 S CB 0.035 63.258 63.200 0.039 0.000 0.763 75 S HN 0.583 nan 8.310 nan 0.000 0.512 76 K N 1.106 121.494 120.400 -0.020 0.000 2.483 76 K HA 0.172 4.493 4.320 0.001 0.000 0.206 76 K C -0.322 176.147 176.600 -0.218 0.000 1.086 76 K CA -0.205 56.037 56.287 -0.075 0.000 1.052 76 K CB -0.460 32.029 32.500 -0.017 0.000 0.904 76 K HN 0.279 nan 8.250 nan 0.000 0.557 77 N N 1.565 120.078 118.700 -0.311 0.000 2.650 77 N HA -0.196 4.545 4.740 0.001 0.000 0.272 77 N C -1.196 173.608 175.510 -1.178 0.000 1.058 77 N CA 1.215 53.719 53.050 -0.910 0.000 0.765 77 N CB -1.881 36.086 38.487 -0.867 0.000 0.902 77 N HN 0.526 nan 8.380 nan 0.000 0.551 78 T N -1.875 112.273 114.554 -0.677 0.000 2.906 78 T HA 0.726 5.076 4.350 0.001 0.000 0.295 78 T C -0.415 174.102 174.700 -0.305 0.000 1.061 78 T CA -1.083 60.734 62.100 -0.470 0.000 1.000 78 T CB 2.597 71.286 68.868 -0.299 0.000 1.103 78 T HN 0.258 nan 8.240 nan 0.000 0.486 79 L N 1.746 122.711 121.223 -0.429 0.000 2.386 79 L HA 0.722 5.063 4.340 0.001 0.000 0.271 79 L C -1.872 174.749 176.870 -0.415 0.000 0.993 79 L CA -0.765 53.935 54.840 -0.233 0.000 0.819 79 L CB 1.543 43.591 42.059 -0.019 0.000 1.294 79 L HN 0.774 nan 8.230 nan 0.000 0.414 80 Y N 4.742 125.286 120.300 0.407 0.000 2.425 80 Y HA 0.667 5.217 4.550 0.001 0.000 0.344 80 Y C -0.825 175.190 175.900 0.191 0.000 0.969 80 Y CA -1.001 57.262 58.100 0.271 0.000 1.052 80 Y CB 1.954 40.488 38.460 0.124 0.000 1.215 80 Y HN 0.273 nan 8.280 nan 0.000 0.451 81 L N 3.734 124.952 121.223 -0.009 0.000 2.406 81 L HA 0.457 4.798 4.340 0.001 0.000 0.272 81 L C -1.265 175.416 176.870 -0.315 0.000 0.980 81 L CA -0.674 53.957 54.840 -0.349 0.000 0.831 81 L CB 1.930 43.346 42.059 -1.071 0.000 1.253 81 L HN 0.688 nan 8.230 nan 0.000 0.406 82 Q N 5.465 125.141 119.800 -0.207 0.000 2.400 82 Q HA 0.424 4.765 4.340 0.001 0.000 0.255 82 Q C -0.934 174.880 176.000 -0.310 0.000 1.008 82 Q CA -0.245 55.436 55.803 -0.203 0.000 0.841 82 Q CB 1.471 30.161 28.738 -0.081 0.000 1.220 82 Q HN 0.611 nan 8.270 nan 0.000 0.474 83 M N 3.312 122.615 119.600 -0.496 0.000 2.080 83 M HA 0.318 4.799 4.480 0.001 0.000 0.350 83 M C -0.398 175.759 176.300 -0.239 0.000 1.143 83 M CA -0.589 54.276 55.300 -0.727 0.000 1.064 83 M CB 0.486 32.382 32.600 -1.172 0.000 1.429 83 M HN 0.184 nan 8.290 nan 0.000 0.418 84 N N 0.625 119.316 118.700 -0.016 0.000 2.476 84 N HA 0.398 5.139 4.740 0.001 0.000 0.275 84 N C 0.083 175.654 175.510 0.101 0.000 1.190 84 N CA -0.471 52.593 53.050 0.023 0.000 0.977 84 N CB 1.015 39.513 38.487 0.019 0.000 1.200 84 N HN 0.621 nan 8.380 nan 0.000 0.515 85 S N -0.971 114.760 115.700 0.051 0.000 3.682 85 S HA -0.159 4.312 4.470 0.001 0.000 0.354 85 S C -0.200 174.449 174.600 0.082 0.000 1.034 85 S CA -0.098 58.132 58.200 0.051 0.000 1.084 85 S CB -1.407 61.813 63.200 0.035 0.000 0.903 85 S HN 0.397 nan 8.310 nan 0.000 0.470 86 L N 2.257 123.529 121.223 0.082 0.000 2.559 86 L HA 0.231 4.572 4.340 0.001 0.000 0.274 86 L C 1.120 178.030 176.870 0.066 0.000 1.205 86 L CA 1.278 56.176 54.840 0.097 0.000 0.907 86 L CB -0.138 41.944 42.059 0.038 0.000 1.153 86 L HN 0.507 nan 8.230 nan 0.000 0.490 87 R N 2.896 123.444 120.500 0.079 0.000 2.807 87 R HA 0.758 5.099 4.340 0.001 0.000 0.276 87 R C 0.641 176.978 176.300 0.062 0.000 0.979 87 R CA -0.352 55.779 56.100 0.051 0.000 0.928 87 R CB 0.823 31.141 30.300 0.030 0.000 1.191 87 R HN 0.449 nan 8.270 nan 0.000 0.471 88 A N 1.243 124.090 122.820 0.045 0.000 1.958 88 A HA -0.279 4.042 4.320 0.001 0.000 0.221 88 A C 1.878 179.495 177.584 0.055 0.000 1.178 88 A CA 2.008 54.073 52.037 0.046 0.000 0.642 88 A CB -0.720 18.299 19.000 0.031 0.000 0.816 88 A HN 0.962 nan 8.150 nan 0.000 0.453 89 E N 0.353 120.581 120.200 0.047 0.000 2.273 89 E HA -0.234 4.117 4.350 0.001 0.000 0.198 89 E C 0.453 177.097 176.600 0.073 0.000 1.002 89 E CA 1.478 57.904 56.400 0.043 0.000 0.828 89 E CB -0.384 29.329 29.700 0.022 0.000 0.747 89 E HN 0.663 nan 8.360 nan 0.000 0.491 90 D N 0.710 121.183 120.400 0.123 0.000 2.349 90 D HA -0.010 4.630 4.640 0.001 0.000 0.224 90 D C 0.014 176.468 176.300 0.258 0.000 1.029 90 D CA 0.292 54.438 54.000 0.243 0.000 0.879 90 D CB 0.157 41.174 40.800 0.362 0.000 0.906 90 D HN 0.047 nan 8.370 nan 0.000 0.528 91 T N 1.412 116.057 114.554 0.151 0.000 2.888 91 T HA 0.438 4.789 4.350 0.001 0.000 0.301 91 T C 0.218 174.975 174.700 0.095 0.000 1.001 91 T CA -0.048 62.131 62.100 0.132 0.000 1.147 91 T CB 1.276 70.190 68.868 0.076 0.000 0.931 91 T HN 0.167 nan 8.240 nan 0.000 0.541 92 A N 3.061 125.947 122.820 0.110 0.000 2.522 92 A HA 0.551 4.871 4.320 0.001 0.000 0.294 92 A C -1.768 175.802 177.584 -0.024 0.000 1.001 92 A CA -0.908 51.099 52.037 -0.050 0.000 0.642 92 A CB 0.441 19.249 19.000 -0.320 0.000 1.326 92 A HN 0.587 nan 8.150 nan 0.000 0.435 93 I N 1.581 122.072 120.570 -0.132 0.000 2.337 93 I HA 0.380 4.551 4.170 0.001 0.000 0.291 93 I C -0.811 175.082 176.117 -0.374 0.000 1.046 93 I CA 0.168 61.355 61.300 -0.188 0.000 1.324 93 I CB 0.041 37.897 38.000 -0.239 0.000 1.409 93 I HN 0.433 nan 8.210 nan 0.000 0.494 94 Y N 6.577 126.757 120.300 -0.200 0.000 2.327 94 Y HA 0.419 4.970 4.550 0.000 0.000 0.336 94 Y C -0.522 175.361 175.900 -0.028 0.000 1.035 94 Y CA -0.102 57.974 58.100 -0.039 0.000 1.165 94 Y CB 0.525 38.994 38.460 0.015 0.000 1.181 94 Y HN 0.365 nan 8.280 nan 0.000 0.494 95 Y N 1.742 122.331 120.300 0.482 0.000 2.393 95 Y HA 0.467 5.018 4.550 0.001 0.000 0.341 95 Y C 0.066 176.055 175.900 0.147 0.000 0.988 95 Y CA -1.714 56.604 58.100 0.363 0.000 1.078 95 Y CB 1.217 39.954 38.460 0.462 0.000 1.203 95 Y HN 0.710 nan 8.280 nan 0.000 0.453 96 c N 1.274 119.846 118.600 -0.047 0.000 2.388 96 c HA 0.976 5.546 4.570 0.001 0.000 0.362 96 c C 0.091 173.905 174.090 -0.459 0.000 1.266 96 c CA -0.599 55.332 56.329 -0.664 0.000 2.028 96 c CB -0.496 41.396 42.510 -1.029 0.000 2.440 96 c HN 0.980 nan 8.230 nan 0.000 0.547 97 A N 3.785 126.200 122.820 -0.675 0.000 2.393 97 A HA 0.706 5.027 4.320 0.001 0.000 0.306 97 A C -0.602 176.592 177.584 -0.650 0.000 1.050 97 A CA -0.589 50.899 52.037 -0.916 0.000 0.724 97 A CB 0.904 18.883 19.000 -1.701 0.000 1.248 97 A HN 1.004 nan 8.150 nan 0.000 0.424 98 K N 1.894 121.987 120.400 -0.512 0.000 2.258 98 K HA 0.346 4.667 4.320 0.001 0.000 0.284 98 K C -0.845 175.660 176.600 -0.158 0.000 1.051 98 K CA -0.439 55.645 56.287 -0.339 0.000 0.923 98 K CB 0.195 32.345 32.500 -0.583 0.000 1.046 98 K HN 0.860 nan 8.250 nan 0.000 0.474 99 H N 2.851 121.865 119.070 -0.093 0.000 2.848 99 H HA 0.011 4.567 4.556 0.001 0.000 0.341 99 H C 1.125 176.532 175.328 0.132 0.000 1.060 99 H CA 0.227 56.343 56.048 0.113 0.000 1.444 99 H CB 1.139 30.970 29.762 0.114 0.000 1.446 99 H HN 0.628 nan 8.280 nan 0.000 0.583 100 R N 2.335 122.916 120.500 0.136 0.000 2.091 100 R HA -0.089 4.251 4.340 0.001 0.000 0.238 100 R C 0.251 176.735 176.300 0.306 0.000 1.136 100 R CA 1.643 57.811 56.100 0.114 0.000 0.959 100 R CB 0.080 30.399 30.300 0.031 0.000 0.856 100 R HN 0.476 nan 8.270 nan 0.000 0.437 101 V N -3.903 116.173 119.914 0.269 0.000 3.181 101 V HA 0.428 4.548 4.120 0.001 0.000 0.314 101 V C -0.216 175.915 176.094 0.062 0.000 1.173 101 V CA -0.968 61.437 62.300 0.175 0.000 1.052 101 V CB 1.945 33.825 31.823 0.094 0.000 1.123 101 V HN -0.076 nan 8.190 nan 0.000 0.454 102 S N 1.994 117.560 115.700 -0.223 0.000 3.729 102 S HA 0.602 5.073 4.470 0.001 0.000 0.235 102 S C -0.896 173.763 174.600 0.099 0.000 1.367 102 S CA -0.020 58.036 58.200 -0.240 0.000 0.907 102 S CB -1.326 61.580 63.200 -0.490 0.000 1.471 102 S HN 0.825 nan 8.310 nan 0.000 0.476 103 Y N 0.453 120.744 120.300 -0.015 0.000 2.638 103 Y HA 0.199 4.750 4.550 0.001 0.000 0.334 103 Y C 0.418 176.309 175.900 -0.015 0.000 1.182 103 Y CA -1.541 56.600 58.100 0.068 0.000 1.102 103 Y CB 0.164 38.671 38.460 0.078 0.000 1.343 103 Y HN 0.071 nan 8.280 nan 0.000 0.463 104 V N 1.157 120.957 119.914 -0.191 0.000 2.261 104 V HA -0.129 3.992 4.120 0.001 0.000 0.246 104 V C 1.128 177.030 176.094 -0.320 0.000 1.047 104 V CA 1.087 63.195 62.300 -0.320 0.000 1.015 104 V CB -0.762 30.884 31.823 -0.296 0.000 0.642 104 V HN 0.506 nan 8.190 nan 0.000 0.446 105 L N 2.762 123.489 121.223 -0.827 0.000 2.382 105 L HA 0.399 4.740 4.340 0.001 0.000 0.259 105 L C -0.072 176.540 176.870 -0.429 0.000 1.291 105 L CA 1.125 55.583 54.840 -0.635 0.000 1.176 105 L CB -1.553 40.109 42.059 -0.662 0.000 1.373 105 L HN 0.541 nan 8.230 nan 0.000 0.426 106 T N -0.397 113.961 114.554 -0.325 0.000 2.894 106 T HA 0.591 4.941 4.350 0.001 0.000 0.309 106 T C 0.489 174.895 174.700 -0.490 0.000 1.208 106 T CA -0.610 61.339 62.100 -0.251 0.000 1.016 106 T CB 2.130 70.977 68.868 -0.034 0.000 1.192 106 T HN 0.488 nan 8.240 nan 0.000 0.491 107 G N 0.332 108.888 108.800 -0.407 0.000 2.653 107 G HA2 0.530 4.491 3.960 0.001 0.000 0.265 107 G HA3 0.530 4.491 3.960 0.001 0.000 0.265 107 G C -1.091 173.457 174.900 -0.587 0.000 1.237 107 G CA -0.367 44.395 45.100 -0.563 0.000 0.946 107 G HN 0.448 nan 8.290 nan 0.000 0.522 108 F N -0.126 119.653 119.950 -0.285 0.000 2.411 108 F HA 0.299 4.827 4.527 0.001 0.000 0.352 108 F C 1.127 176.803 175.800 -0.206 0.000 1.123 108 F CA -1.805 55.904 58.000 -0.486 0.000 1.044 108 F CB 1.586 39.931 39.000 -1.091 0.000 1.135 108 F HN 0.520 nan 8.300 nan 0.000 0.461 109 D N 1.361 121.742 120.400 -0.032 0.000 2.084 109 D HA -0.085 4.555 4.640 0.001 0.000 0.196 109 D C -0.199 176.104 176.300 0.005 0.000 0.985 109 D CA 1.268 55.246 54.000 -0.037 0.000 0.826 109 D CB 0.567 41.284 40.800 -0.138 0.000 0.978 109 D HN 0.413 nan 8.370 nan 0.000 0.456 110 S N -0.646 114.998 115.700 -0.093 0.000 2.575 110 S HA 0.340 4.810 4.470 0.001 0.000 0.278 110 S C -1.142 173.418 174.600 -0.066 0.000 1.139 110 S CA -0.813 57.364 58.200 -0.037 0.000 0.954 110 S CB 1.890 64.982 63.200 -0.180 0.000 1.054 110 S HN 0.161 nan 8.310 nan 0.000 0.483 111 W N 1.538 122.773 121.300 -0.108 0.000 2.639 111 W HA 0.572 5.232 4.660 0.001 0.000 0.347 111 W C 0.735 177.231 176.519 -0.038 0.000 1.067 111 W CA -0.766 56.516 57.345 -0.105 0.000 1.218 111 W CB 1.896 31.251 29.460 -0.175 0.000 1.393 111 W HN 0.884 nan 8.180 nan 0.000 0.557 112 G N 0.735 109.698 108.800 0.272 0.000 2.535 112 G HA2 0.048 4.009 3.960 0.001 0.000 0.282 112 G HA3 0.048 4.009 3.960 0.001 0.000 0.282 112 G C 0.674 175.789 174.900 0.359 0.000 1.350 112 G CA -0.109 45.139 45.100 0.248 0.000 1.039 112 G HN 0.482 nan 8.290 nan 0.000 0.509 113 Q N -0.725 119.255 119.800 0.301 0.000 2.354 113 Q HA 0.273 4.614 4.340 0.001 0.000 0.203 113 Q C 0.792 177.012 176.000 0.367 0.000 0.933 113 Q CA 1.137 57.116 55.803 0.293 0.000 0.901 113 Q CB 0.045 28.887 28.738 0.173 0.000 1.007 113 Q HN 1.819 nan 8.270 nan 0.000 0.495 114 G N 0.466 109.442 108.800 0.294 0.000 3.067 114 G HA2 -0.127 3.834 3.960 0.001 0.000 0.686 114 G HA3 -0.127 3.834 3.960 0.001 0.000 0.686 114 G C -1.125 173.789 174.900 0.025 0.000 1.119 114 G CA -0.121 44.952 45.100 -0.045 0.000 0.790 114 G HN 0.229 nan 8.290 nan 0.000 0.605 115 T N 1.504 116.073 114.554 0.025 0.000 2.841 115 T HA 0.616 4.966 4.350 0.001 0.000 0.283 115 T C -0.238 174.497 174.700 0.059 0.000 1.000 115 T CA -0.452 61.684 62.100 0.059 0.000 0.977 115 T CB 1.228 70.152 68.868 0.092 0.000 0.979 115 T HN 1.391 nan 8.240 nan 0.000 0.446 116 L N 5.958 127.206 121.223 0.041 0.000 2.289 116 L HA 0.759 5.099 4.340 0.001 0.000 0.285 116 L C -1.079 175.822 176.870 0.051 0.000 1.049 116 L CA -0.244 54.632 54.840 0.059 0.000 0.804 116 L CB 1.298 43.377 42.059 0.033 0.000 1.195 116 L HN 0.401 nan 8.230 nan 0.000 0.428 117 V N 4.493 124.474 119.914 0.113 0.000 2.325 117 V HA 0.347 4.468 4.120 0.001 0.000 0.280 117 V C -0.157 175.986 176.094 0.080 0.000 1.016 117 V CA -0.375 61.956 62.300 0.052 0.000 0.818 117 V CB 1.365 33.151 31.823 -0.061 0.000 1.019 117 V HN 0.874 nan 8.190 nan 0.000 0.434 118 T N 4.593 119.167 114.554 0.034 0.000 2.891 118 T HA 0.228 4.578 4.350 0.001 0.000 0.315 118 T C 0.285 174.997 174.700 0.021 0.000 1.054 118 T CA -0.222 61.898 62.100 0.033 0.000 0.958 118 T CB 0.717 69.598 68.868 0.021 0.000 1.008 118 T HN 0.342 nan 8.240 nan 0.000 0.521 119 V N 3.102 123.038 119.914 0.035 0.000 2.071 119 V HA 0.386 4.506 4.120 0.001 0.000 0.254 119 V C 0.608 176.716 176.094 0.023 0.000 1.456 119 V CA -0.360 61.956 62.300 0.027 0.000 1.383 119 V CB -0.537 31.314 31.823 0.048 0.000 1.433 119 V HN 0.783 nan 8.190 nan 0.000 0.499 120 S N 1.314 117.022 115.700 0.014 0.000 2.575 120 S HA 0.478 4.949 4.470 0.001 0.000 0.278 120 S C 0.682 175.286 174.600 0.007 0.000 1.139 120 S CA 0.070 58.278 58.200 0.013 0.000 0.954 120 S CB 2.313 65.522 63.200 0.015 0.000 1.054 120 S HN 0.524 nan 8.310 nan 0.000 0.483 121 S N 3.486 119.190 115.700 0.006 0.000 2.303 121 S HA 0.449 4.920 4.470 0.001 0.000 0.207 121 S C 0.833 175.435 174.600 0.004 0.000 1.025 121 S CA 0.894 59.096 58.200 0.003 0.000 0.953 121 S CB -0.247 62.955 63.200 0.003 0.000 0.932 121 S HN 1.368 nan 8.310 nan 0.000 0.472 122 G N -0.228 108.575 108.800 0.005 0.000 3.748 122 G HA2 0.467 4.428 3.960 0.001 0.000 0.292 122 G HA3 0.467 4.428 3.960 0.001 0.000 0.292 122 G C 0.114 175.017 174.900 0.006 0.000 3.340 122 G CA 0.248 45.351 45.100 0.005 0.000 0.603 122 G HN 0.412 nan 8.290 nan 0.000 0.290 123 S N -0.490 115.214 115.700 0.008 0.000 4.149 123 S HA -0.167 4.304 4.470 0.001 0.000 0.538 123 S C 1.258 175.862 174.600 0.008 0.000 1.403 123 S CA 2.280 60.485 58.200 0.008 0.000 3.774 123 S CB -0.895 62.310 63.200 0.008 0.000 1.805 123 S HN 2.353 nan 8.310 nan 0.000 0.471 124 A N -0.382 122.442 122.820 0.006 0.000 2.449 124 A HA 0.686 5.006 4.320 0.001 0.000 0.302 124 A C -0.836 176.750 177.584 0.005 0.000 1.048 124 A CA -0.143 51.897 52.037 0.006 0.000 0.708 124 A CB 2.060 21.064 19.000 0.006 0.000 1.274 124 A HN 0.625 nan 8.150 nan 0.000 0.410 125 S N 0.828 116.530 115.700 0.004 0.000 2.399 125 S HA 0.644 5.115 4.470 0.001 0.000 0.215 125 S C -0.389 174.212 174.600 0.003 0.000 1.456 125 S CA 0.013 58.215 58.200 0.003 0.000 1.199 125 S CB 0.855 64.056 63.200 0.003 0.000 1.063 125 S HN 1.473 nan 8.310 nan 0.000 0.476 126 A N 3.281 126.103 122.820 0.003 0.000 2.374 126 A HA 0.872 5.192 4.320 0.001 0.000 0.305 126 A C -1.797 175.788 177.584 0.002 0.000 1.053 126 A CA -1.181 50.857 52.037 0.002 0.000 0.726 126 A CB 1.103 20.105 19.000 0.003 0.000 1.229 126 A HN 0.535 nan 8.150 nan 0.000 0.431 127 P HA 0.146 nan 4.420 nan 0.000 0.258 127 P C 0.143 177.444 177.300 0.002 0.000 1.174 127 P CA 0.472 63.573 63.100 0.002 0.000 0.899 127 P CB 0.616 32.317 31.700 0.001 0.000 1.163 128 T N 2.953 117.507 114.554 0.002 0.000 3.766 128 T HA 0.495 4.846 4.350 0.001 0.000 0.327 128 T C 0.022 174.723 174.700 0.002 0.000 1.595 128 T CA -0.168 61.933 62.100 0.001 0.000 1.204 128 T CB -0.341 68.528 68.868 0.001 0.000 1.245 128 T HN 0.050 nan 8.240 nan 0.000 0.875 129 L N 0.000 121.224 121.223 0.002 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.841 54.840 0.002 0.000 0.813 129 L CB 0.000 42.060 42.059 0.002 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502