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 1kq6_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDTFIRHIAL LGFEKRFVPS QHYVYXFLVK WQDLSEKVVY RRFTEIYEFH DATA SEQUENCE KTLKEXFPIE AGAINPENRI IPHLPAPKWF DGQRAAENRQ GTLTEYCSTL DATA SEQUENCE XSLPTKISRC PHLLDFFKVR PDDLKLPTDN QTKKPETYL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 2 G C 0.000 175.034 174.900 0.223 0.000 0.946 2 G CA 0.000 45.163 45.100 0.105 0.000 0.502 3 D N -1.054 119.589 120.400 0.406 0.000 5.084 3 D HA 0.253 4.859 4.640 -0.056 0.000 0.336 3 D C -0.778 175.689 176.300 0.278 0.000 1.840 3 D CA 0.231 54.404 54.000 0.288 0.000 0.994 3 D CB -0.148 40.787 40.800 0.225 0.000 1.589 3 D HN 0.051 nan 8.370 nan 0.000 0.701 4 T N 1.262 115.966 114.554 0.249 0.000 2.780 4 T HA 0.616 4.932 4.350 -0.056 0.000 0.294 4 T C -0.490 174.468 174.700 0.429 0.000 0.949 4 T CA -0.057 62.177 62.100 0.223 0.000 1.074 4 T CB -0.185 68.781 68.868 0.163 0.000 0.910 4 T HN 0.252 nan 8.240 nan 0.000 0.501 5 F N 0.851 120.995 119.950 0.323 0.000 2.773 5 F HA 0.672 5.165 4.527 -0.057 0.000 0.314 5 F C -1.718 174.095 175.800 0.022 0.000 1.160 5 F CA -1.681 56.433 58.000 0.190 0.000 0.920 5 F CB 0.746 39.794 39.000 0.080 0.000 1.323 5 F HN 0.287 nan 8.300 nan 0.000 0.457 6 I N 2.248 122.771 120.570 -0.077 0.000 2.353 6 I HA 0.445 4.582 4.170 -0.056 0.000 0.293 6 I C 0.816 176.885 176.117 -0.081 0.000 0.992 6 I CA -0.558 60.465 61.300 -0.462 0.000 1.268 6 I CB 1.829 39.396 38.000 -0.721 0.000 1.387 6 I HN 0.702 nan 8.210 nan 0.000 0.478 7 R N 2.351 122.777 120.500 -0.123 0.000 2.156 7 R HA 0.123 4.429 4.340 -0.056 0.000 0.207 7 R C -0.054 176.261 176.300 0.026 0.000 1.040 7 R CA 0.406 56.525 56.100 0.032 0.000 1.013 7 R CB 0.227 30.545 30.300 0.030 0.000 0.931 7 R HN 0.562 nan 8.270 nan 0.000 0.465 8 H N -0.977 117.984 119.070 -0.182 0.000 3.038 8 H HA 0.427 4.950 4.556 -0.055 0.000 0.362 8 H C -1.646 173.548 175.328 -0.224 0.000 1.167 8 H CA -0.569 55.385 56.048 -0.157 0.000 1.197 8 H CB 1.278 30.982 29.762 -0.096 0.000 1.840 8 H HN -0.119 nan 8.280 nan 0.000 0.540 9 I N 3.630 123.888 120.570 -0.518 0.000 2.439 9 I HA 0.601 4.738 4.170 -0.056 0.000 0.285 9 I C -0.629 175.352 176.117 -0.226 0.000 1.021 9 I CA -0.731 60.364 61.300 -0.342 0.000 1.091 9 I CB 1.693 39.399 38.000 -0.490 0.000 1.242 9 I HN 0.641 nan 8.210 nan 0.000 0.439 10 A N 6.262 129.103 122.820 0.035 0.000 2.330 10 A HA 0.749 5.035 4.320 -0.056 0.000 0.327 10 A C -1.019 176.626 177.584 0.103 0.000 1.155 10 A CA -0.562 51.536 52.037 0.101 0.000 0.803 10 A CB 1.434 20.550 19.000 0.193 0.000 1.208 10 A HN 0.625 nan 8.150 nan 0.000 0.477 11 L N 2.977 124.231 121.223 0.050 0.000 2.281 11 L HA 0.371 4.677 4.340 -0.056 0.000 0.285 11 L C 0.383 177.226 176.870 -0.046 0.000 1.074 11 L CA 0.137 54.919 54.840 -0.096 0.000 0.817 11 L CB 0.387 42.401 42.059 -0.076 0.000 1.168 11 L HN 0.756 nan 8.230 nan 0.000 0.434 12 L N 4.880 126.057 121.223 -0.077 0.000 2.477 12 L HA 0.460 4.767 4.340 -0.056 0.000 0.220 12 L C 1.076 177.948 176.870 0.003 0.000 1.106 12 L CA 0.503 55.330 54.840 -0.022 0.000 0.851 12 L CB -0.343 41.697 42.059 -0.030 0.000 0.994 12 L HN 0.908 nan 8.230 nan 0.000 0.462 13 G N 0.177 108.991 108.800 0.024 0.000 2.334 13 G HA2 0.106 4.033 3.960 -0.056 0.000 0.249 13 G HA3 0.106 4.033 3.960 -0.056 0.000 0.249 13 G C -1.695 173.312 174.900 0.178 0.000 1.327 13 G CA -0.261 44.898 45.100 0.099 0.000 0.979 13 G HN -0.011 nan 8.290 nan 0.000 0.471 14 F N -0.964 118.987 119.950 0.002 0.000 2.685 14 F HA 0.931 5.425 4.527 -0.056 0.000 0.315 14 F C -0.910 174.927 175.800 0.062 0.000 1.126 14 F CA -1.081 56.852 58.000 -0.112 0.000 0.950 14 F CB 2.029 40.747 39.000 -0.470 0.000 1.360 14 F HN 0.746 nan 8.300 nan 0.000 0.469 15 E N 1.206 121.505 120.200 0.164 0.000 2.266 15 E HA 0.333 4.649 4.350 -0.056 0.000 0.268 15 E C -1.723 174.982 176.600 0.175 0.000 0.879 15 E CA -1.063 55.410 56.400 0.121 0.000 0.762 15 E CB 2.084 31.816 29.700 0.053 0.000 1.199 15 E HN 0.708 nan 8.360 nan 0.000 0.422 16 K N 3.731 124.210 120.400 0.133 0.000 2.267 16 K HA 0.257 4.543 4.320 -0.056 0.000 0.282 16 K C -0.625 175.551 176.600 -0.707 0.000 1.078 16 K CA -0.609 55.557 56.287 -0.202 0.000 0.903 16 K CB 0.527 33.017 32.500 -0.017 0.000 1.111 16 K HN 0.365 nan 8.250 nan 0.000 0.475 17 R N 3.294 123.279 120.500 -0.859 0.000 2.536 17 R HA 0.266 4.572 4.340 -0.056 0.000 0.279 17 R C 0.170 175.862 176.300 -1.013 0.000 1.001 17 R CA -0.284 55.283 56.100 -0.888 0.000 1.027 17 R CB 0.467 30.264 30.300 -0.839 0.000 1.096 17 R HN 0.636 nan 8.270 nan 0.000 0.502 18 F N -0.849 119.031 119.950 -0.117 0.000 2.778 18 F HA 0.229 4.723 4.527 -0.055 0.000 0.314 18 F C 0.598 176.402 175.800 0.007 0.000 1.073 18 F CA -0.083 57.889 58.000 -0.047 0.000 1.218 18 F CB 0.661 39.638 39.000 -0.039 0.000 1.037 18 F HN 0.019 nan 8.300 nan 0.000 0.594 19 V N 2.470 122.473 119.914 0.149 0.000 2.444 19 V HA 0.305 4.391 4.120 -0.056 0.000 0.294 19 V C -1.712 174.454 176.094 0.121 0.000 1.022 19 V CA -1.091 61.280 62.300 0.119 0.000 0.850 19 V CB 2.051 33.928 31.823 0.090 0.000 0.992 19 V HN -0.093 nan 8.190 nan 0.000 0.426 20 P HA 0.100 nan 4.420 nan 0.000 0.245 20 P C 0.210 177.567 177.300 0.095 0.000 1.203 20 P CA 0.449 63.598 63.100 0.082 0.000 0.792 20 P CB 0.411 32.140 31.700 0.048 0.000 0.997 21 S N -1.939 113.845 115.700 0.139 0.000 2.618 21 S HA 0.385 4.822 4.470 -0.056 0.000 0.277 21 S C -0.810 173.927 174.600 0.227 0.000 1.138 21 S CA -0.873 57.414 58.200 0.145 0.000 0.844 21 S CB 1.392 64.639 63.200 0.078 0.000 1.127 21 S HN -0.087 nan 8.310 nan 0.000 0.474 22 Q N 1.769 121.657 119.800 0.147 0.000 2.293 22 Q HA 0.383 4.689 4.340 -0.056 0.000 0.263 22 Q C -0.596 175.420 176.000 0.025 0.000 1.002 22 Q CA -0.037 55.788 55.803 0.037 0.000 0.910 22 Q CB 0.120 28.892 28.738 0.056 0.000 1.185 22 Q HN 0.900 nan 8.270 nan 0.000 0.401 23 H N 1.820 120.717 119.070 -0.289 0.000 2.987 23 H HA 0.202 4.725 4.556 -0.055 0.000 0.316 23 H C -1.784 173.326 175.328 -0.363 0.000 1.380 23 H CA -0.822 55.055 56.048 -0.284 0.000 1.160 23 H CB 0.079 29.785 29.762 -0.093 0.000 1.865 23 H HN 0.458 nan 8.280 nan 0.000 0.521 24 Y N 0.695 120.973 120.300 -0.037 0.000 2.334 24 Y HA 0.441 4.957 4.550 -0.057 0.000 0.328 24 Y C 0.806 176.681 175.900 -0.043 0.000 1.130 24 Y CA -0.528 57.483 58.100 -0.147 0.000 1.163 24 Y CB 1.906 40.215 38.460 -0.252 0.000 1.207 24 Y HN 0.600 nan 8.280 nan 0.000 0.471 25 V N 0.061 120.020 119.914 0.076 0.000 2.680 25 V HA 0.609 4.695 4.120 -0.056 0.000 0.309 25 V C -1.112 174.993 176.094 0.018 0.000 1.052 25 V CA -1.356 61.050 62.300 0.177 0.000 0.908 25 V CB 1.193 33.171 31.823 0.258 0.000 1.001 25 V HN 0.652 nan 8.190 nan 0.000 0.431 29 L N 3.953 125.263 121.223 0.145 0.000 2.265 29 L HA 0.819 5.126 4.340 -0.056 0.000 0.289 29 L C -1.140 175.775 176.870 0.076 0.000 1.033 29 L CA -0.483 54.412 54.840 0.092 0.000 0.814 29 L CB 1.227 43.326 42.059 0.067 0.000 1.203 29 L HN 0.395 nan 8.230 nan 0.000 0.423 30 V N 5.516 125.461 119.914 0.051 0.000 2.347 30 V HA 0.385 4.471 4.120 -0.056 0.000 0.280 30 V C 0.051 176.096 176.094 -0.082 0.000 1.021 30 V CA -0.824 61.417 62.300 -0.098 0.000 0.847 30 V CB 1.295 33.056 31.823 -0.103 0.000 0.990 30 V HN 0.664 nan 8.190 nan 0.000 0.444 31 K N 4.433 124.746 120.400 -0.145 0.000 2.248 31 K HA 0.322 4.608 4.320 -0.056 0.000 0.281 31 K C -1.129 175.335 176.600 -0.226 0.000 1.054 31 K CA -0.439 55.806 56.287 -0.071 0.000 0.903 31 K CB 0.752 33.245 32.500 -0.012 0.000 1.077 31 K HN 0.609 nan 8.250 nan 0.000 0.474 32 W N 1.941 123.198 121.300 -0.071 0.000 2.367 32 W HA 0.171 4.797 4.660 -0.058 0.000 0.369 32 W C 1.633 178.009 176.519 -0.238 0.000 1.276 32 W CA -0.343 56.918 57.345 -0.141 0.000 1.415 32 W CB 0.491 29.883 29.460 -0.113 0.000 1.306 32 W HN 0.548 nan 8.180 nan 0.000 0.669 33 Q N 1.119 120.813 119.800 -0.177 0.000 2.181 33 Q HA -0.215 4.092 4.340 -0.056 0.000 0.205 33 Q C 1.100 177.000 176.000 -0.166 0.000 0.980 33 Q CA 2.002 57.524 55.803 -0.468 0.000 0.862 33 Q CB -0.359 27.761 28.738 -1.030 0.000 0.905 33 Q HN 0.665 nan 8.270 nan 0.000 0.429 34 D N -0.565 119.804 120.400 -0.051 0.000 2.336 34 D HA -0.068 4.538 4.640 -0.056 0.000 0.229 34 D C 1.025 177.328 176.300 0.004 0.000 1.061 34 D CA 0.130 54.117 54.000 -0.023 0.000 0.875 34 D CB -0.358 40.428 40.800 -0.024 0.000 0.904 34 D HN 0.439 nan 8.370 nan 0.000 0.525 35 L N -1.421 119.812 121.223 0.018 0.000 5.044 35 L HA -0.210 4.097 4.340 -0.056 0.000 0.412 35 L C -0.050 176.850 176.870 0.051 0.000 0.971 35 L CA 0.377 55.231 54.840 0.024 0.000 1.411 35 L CB -2.452 39.610 42.059 0.006 0.000 1.884 35 L HN -0.044 nan 8.230 nan 0.000 0.631 36 S N 0.834 116.585 115.700 0.085 0.000 2.572 36 S HA 0.314 4.751 4.470 -0.056 0.000 0.279 36 S C 0.497 175.193 174.600 0.159 0.000 1.341 36 S CA -0.315 57.944 58.200 0.098 0.000 1.043 36 S CB 1.188 64.431 63.200 0.072 0.000 0.887 36 S HN 0.125 nan 8.310 nan 0.000 0.516 37 E N 2.064 122.334 120.200 0.117 0.000 2.155 37 E HA 0.334 4.651 4.350 -0.056 0.000 0.264 37 E C -0.888 175.786 176.600 0.123 0.000 0.886 37 E CA -0.479 55.990 56.400 0.114 0.000 0.752 37 E CB 1.632 31.367 29.700 0.059 0.000 1.133 37 E HN 0.468 nan 8.360 nan 0.000 0.414 38 K N 1.113 121.617 120.400 0.174 0.000 2.316 38 K HA 0.497 4.783 4.320 -0.056 0.000 0.251 38 K C -0.515 176.153 176.600 0.113 0.000 0.934 38 K CA -0.851 55.528 56.287 0.153 0.000 0.802 38 K CB 2.420 35.057 32.500 0.229 0.000 1.171 38 K HN 0.116 nan 8.250 nan 0.000 0.426 39 V N 3.397 123.344 119.914 0.055 0.000 2.432 39 V HA 0.311 4.397 4.120 -0.056 0.000 0.275 39 V C -0.054 175.992 176.094 -0.080 0.000 1.043 39 V CA -0.609 61.665 62.300 -0.044 0.000 0.925 39 V CB 1.052 32.811 31.823 -0.107 0.000 0.985 39 V HN 0.612 nan 8.190 nan 0.000 0.466 40 V N 2.978 122.835 119.914 -0.096 0.000 3.040 40 V HA 0.741 4.828 4.120 -0.056 0.000 0.312 40 V C -1.602 174.429 176.094 -0.104 0.000 1.115 40 V CA -0.974 61.306 62.300 -0.034 0.000 0.998 40 V CB 2.179 34.056 31.823 0.092 0.000 1.042 40 V HN 0.622 nan 8.190 nan 0.000 0.433 41 Y N 1.668 122.093 120.300 0.208 0.000 2.376 41 Y HA 0.896 5.412 4.550 -0.057 0.000 0.340 41 Y C 0.229 176.274 175.900 0.242 0.000 0.965 41 Y CA -0.831 57.424 58.100 0.259 0.000 1.078 41 Y CB 2.139 40.695 38.460 0.160 0.000 1.193 41 Y HN 0.528 nan 8.280 nan 0.000 0.452 42 R N 2.286 123.109 120.500 0.540 0.000 2.621 42 R HA 0.421 4.728 4.340 -0.056 0.000 0.284 42 R C -0.600 176.019 176.300 0.531 0.000 0.998 42 R CA -1.041 55.299 56.100 0.400 0.000 0.895 42 R CB 2.423 32.877 30.300 0.257 0.000 1.195 42 R HN 0.886 nan 8.270 nan 0.000 0.450 43 R N 0.965 121.717 120.500 0.421 0.000 2.641 43 R HA 0.145 4.451 4.340 -0.056 0.000 0.269 43 R C 0.697 177.302 176.300 0.509 0.000 1.074 43 R CA -0.408 55.981 56.100 0.482 0.000 1.133 43 R CB 0.321 30.837 30.300 0.359 0.000 1.029 43 R HN 0.529 nan 8.270 nan 0.000 0.488 44 F N 1.923 122.142 119.950 0.449 0.000 2.126 44 F HA -0.262 4.234 4.527 -0.052 0.000 0.299 44 F C 2.336 178.265 175.800 0.216 0.000 1.096 44 F CA 2.666 60.830 58.000 0.273 0.000 1.255 44 F CB -0.267 38.854 39.000 0.202 0.000 0.997 44 F HN 0.813 nan 8.300 nan 0.000 0.479 45 T N -2.513 112.208 114.554 0.277 0.000 2.788 45 T HA -0.203 4.113 4.350 -0.056 0.000 0.268 45 T C 1.756 176.529 174.700 0.122 0.000 1.044 45 T CA 1.619 63.820 62.100 0.169 0.000 1.139 45 T CB -0.660 68.317 68.868 0.183 0.000 0.867 45 T HN 0.466 nan 8.240 nan 0.000 0.454 46 E N 0.853 121.149 120.200 0.160 0.000 2.106 46 E HA -0.000 4.316 4.350 -0.056 0.000 0.192 46 E C 2.158 178.839 176.600 0.136 0.000 0.984 46 E CA 1.146 57.663 56.400 0.195 0.000 0.806 46 E CB -0.343 29.516 29.700 0.265 0.000 0.750 46 E HN 0.580 nan 8.360 nan 0.000 0.458 47 I N 0.179 120.794 120.570 0.076 0.000 2.226 47 I HA -0.286 3.850 4.170 -0.056 0.000 0.245 47 I C 2.351 178.333 176.117 -0.226 0.000 1.100 47 I CA 1.081 62.316 61.300 -0.109 0.000 1.374 47 I CB -0.289 37.634 38.000 -0.128 0.000 1.057 47 I HN 0.125 nan 8.210 nan 0.000 0.413 48 Y N 1.928 121.953 120.300 -0.458 0.000 2.181 48 Y HA -0.240 4.279 4.550 -0.051 0.000 0.288 48 Y C 2.554 178.377 175.900 -0.130 0.000 1.146 48 Y CA 1.599 59.484 58.100 -0.357 0.000 1.164 48 Y CB -0.064 38.151 38.460 -0.410 0.000 0.982 48 Y HN 0.127 nan 8.280 nan 0.000 0.515 49 E N -0.486 119.680 120.200 -0.057 0.000 2.072 49 E HA -0.229 4.087 4.350 -0.056 0.000 0.191 49 E C 2.116 178.620 176.600 -0.159 0.000 0.985 49 E CA 1.302 57.650 56.400 -0.087 0.000 0.801 49 E CB -0.881 28.839 29.700 0.033 0.000 0.750 49 E HN 0.569 nan 8.360 nan 0.000 0.452 50 F N 1.915 121.664 119.950 -0.334 0.000 2.095 50 F HA -0.270 4.229 4.527 -0.047 0.000 0.298 50 F C 2.494 178.131 175.800 -0.271 0.000 1.104 50 F CA 2.188 59.911 58.000 -0.462 0.000 1.232 50 F CB -0.588 37.665 39.000 -1.246 0.000 0.987 50 F HN 0.105 nan 8.300 nan 0.000 0.475 51 H N 0.698 119.440 119.070 -0.546 0.000 2.319 51 H HA -0.156 4.371 4.556 -0.048 0.000 0.297 51 H C 2.134 177.179 175.328 -0.472 0.000 1.097 51 H CA 2.399 58.157 56.048 -0.483 0.000 1.285 51 H CB -0.229 29.278 29.762 -0.426 0.000 1.368 51 H HN 0.037 nan 8.280 nan 0.000 0.495 52 K N -0.281 119.748 120.400 -0.618 0.000 2.063 52 K HA -0.112 4.175 4.320 -0.056 0.000 0.208 52 K C 2.433 178.782 176.600 -0.419 0.000 1.048 52 K CA 1.674 57.636 56.287 -0.542 0.000 0.928 52 K CB -1.009 31.250 32.500 -0.403 0.000 0.713 52 K HN 0.705 nan 8.250 nan 0.000 0.442 53 T N -0.306 114.023 114.554 -0.374 0.000 2.867 53 T HA -0.118 4.198 4.350 -0.056 0.000 0.268 53 T C 1.980 176.457 174.700 -0.371 0.000 1.057 53 T CA 0.870 62.786 62.100 -0.306 0.000 1.136 53 T CB -0.301 68.484 68.868 -0.137 0.000 0.874 53 T HN 0.017 nan 8.240 nan 0.000 0.466 54 L N 0.860 121.803 121.223 -0.467 0.000 2.056 54 L HA 0.166 4.472 4.340 -0.056 0.000 0.207 54 L C 2.616 179.382 176.870 -0.173 0.000 1.078 54 L CA 1.663 56.325 54.840 -0.297 0.000 0.749 54 L CB -0.497 41.303 42.059 -0.432 0.000 0.901 54 L HN 0.151 nan 8.230 nan 0.000 0.433 55 K N -0.405 119.806 120.400 -0.315 0.000 2.097 55 K HA -0.118 4.168 4.320 -0.056 0.000 0.206 55 K C 0.814 177.300 176.600 -0.189 0.000 1.049 55 K CA 0.794 56.935 56.287 -0.244 0.000 0.933 55 K CB -0.176 32.107 32.500 -0.362 0.000 0.717 55 K HN 0.485 nan 8.250 nan 0.000 0.442 59 P HA -0.100 nan 4.420 nan 0.000 0.220 59 P C 1.767 179.068 177.300 0.002 0.000 1.148 59 P CA 1.441 64.527 63.100 -0.023 0.000 0.803 59 P CB 0.722 32.392 31.700 -0.051 0.000 0.782 60 I N 0.122 120.709 120.570 0.028 0.000 2.163 60 I HA -0.214 3.922 4.170 -0.056 0.000 0.240 60 I C 2.124 178.248 176.117 0.011 0.000 1.081 60 I CA 1.645 62.956 61.300 0.019 0.000 1.353 60 I CB -0.786 37.230 38.000 0.028 0.000 1.054 60 I HN -0.096 nan 8.210 nan 0.000 0.407 61 E N 0.945 121.159 120.200 0.024 0.000 2.418 61 E HA -0.069 4.247 4.350 -0.056 0.000 0.197 61 E C 1.936 178.517 176.600 -0.032 0.000 1.026 61 E CA 0.868 57.257 56.400 -0.018 0.000 0.862 61 E CB -0.147 29.517 29.700 -0.060 0.000 0.799 61 E HN 0.455 nan 8.360 nan 0.000 0.518 62 A N -0.134 122.673 122.820 -0.022 0.000 2.208 62 A HA 0.297 4.583 4.320 -0.056 0.000 0.209 62 A C 1.821 179.375 177.584 -0.052 0.000 1.161 62 A CA 0.764 52.765 52.037 -0.060 0.000 0.782 62 A CB -0.473 18.481 19.000 -0.077 0.000 0.816 62 A HN 0.288 nan 8.150 nan 0.000 0.477 63 G N -1.920 106.863 108.800 -0.027 0.000 2.143 63 G HA2 -0.104 3.823 3.960 -0.056 0.000 0.248 63 G HA3 -0.104 3.823 3.960 -0.056 0.000 0.248 63 G C 1.026 175.918 174.900 -0.013 0.000 0.991 63 G CA 0.844 45.936 45.100 -0.013 0.000 0.689 63 G HN 1.395 nan 8.290 nan 0.000 0.522 64 A N -0.638 122.169 122.820 -0.023 0.000 2.066 64 A HA 0.402 4.688 4.320 -0.056 0.000 0.218 64 A C 2.232 179.806 177.584 -0.018 0.000 1.157 64 A CA 1.822 53.844 52.037 -0.025 0.000 0.670 64 A CB -0.151 18.825 19.000 -0.039 0.000 0.804 64 A HN 0.488 nan 8.150 nan 0.000 0.453 65 I N -0.958 119.604 120.570 -0.014 0.000 2.499 65 I HA 0.080 4.216 4.170 -0.056 0.000 0.243 65 I C 0.377 176.491 176.117 -0.005 0.000 1.085 65 I CA 0.690 61.983 61.300 -0.011 0.000 1.422 65 I CB -1.252 36.742 38.000 -0.010 0.000 1.165 65 I HN 0.282 nan 8.210 nan 0.000 0.440 66 N N 1.706 120.404 118.700 -0.003 0.000 2.491 66 N HA 0.278 4.984 4.740 -0.056 0.000 0.274 66 N C -2.267 173.246 175.510 0.006 0.000 1.023 66 N CA -2.059 50.992 53.050 0.002 0.000 0.902 66 N CB 2.289 40.776 38.487 0.001 0.000 1.267 66 N HN -0.204 nan 8.380 nan 0.000 0.503 67 P HA -0.081 nan 4.420 nan 0.000 0.220 67 P C 0.669 177.984 177.300 0.026 0.000 1.148 67 P CA 0.997 64.110 63.100 0.021 0.000 0.803 67 P CB 0.309 32.027 31.700 0.030 0.000 0.782 68 E N -0.328 119.883 120.200 0.019 0.000 2.409 68 E HA -0.129 4.188 4.350 -0.056 0.000 0.198 68 E C 0.803 177.412 176.600 0.014 0.000 1.024 68 E CA 0.808 57.220 56.400 0.020 0.000 0.861 68 E CB -1.213 28.495 29.700 0.014 0.000 0.788 68 E HN 0.478 nan 8.360 nan 0.000 0.521 69 N N 0.898 119.604 118.700 0.008 0.000 2.398 69 N HA 0.004 4.710 4.740 -0.056 0.000 0.188 69 N C 0.403 175.911 175.510 -0.003 0.000 1.122 69 N CA -0.289 52.762 53.050 0.001 0.000 0.866 69 N CB 0.196 38.682 38.487 -0.002 0.000 0.970 69 N HN 0.019 nan 8.380 nan 0.000 0.462 70 R N 1.952 122.455 120.500 0.005 0.000 2.489 70 R HA 0.078 4.384 4.340 -0.056 0.000 0.287 70 R C 0.895 177.189 176.300 -0.009 0.000 1.053 70 R CA 0.272 56.367 56.100 -0.008 0.000 1.036 70 R CB 0.332 30.632 30.300 0.000 0.000 0.966 70 R HN 0.302 nan 8.270 nan 0.000 0.432 71 I N 1.576 122.124 120.570 -0.036 0.000 4.526 71 I HA 0.247 4.383 4.170 -0.056 0.000 0.330 71 I C -0.038 176.038 176.117 -0.067 0.000 1.323 71 I CA -0.527 60.748 61.300 -0.042 0.000 1.218 71 I CB 0.429 38.397 38.000 -0.054 0.000 1.233 71 I HN 0.373 nan 8.210 nan 0.000 0.430 72 I N 5.524 126.043 120.570 -0.085 0.000 2.683 72 I HA 0.136 4.272 4.170 -0.056 0.000 0.286 72 I C -1.787 174.289 176.117 -0.068 0.000 1.175 72 I CA -1.340 59.908 61.300 -0.088 0.000 1.429 72 I CB 0.225 38.181 38.000 -0.073 0.000 1.371 72 I HN 0.003 nan 8.210 nan 0.000 0.569 73 P HA 0.023 nan 4.420 nan 0.000 0.270 73 P C -0.654 176.742 177.300 0.159 0.000 1.223 73 P CA 0.101 63.228 63.100 0.045 0.000 0.785 73 P CB 0.413 32.078 31.700 -0.058 0.000 0.923 74 H N 0.446 119.628 119.070 0.186 0.000 2.551 74 H HA 0.376 4.900 4.556 -0.053 0.000 0.358 74 H C -0.395 174.979 175.328 0.078 0.000 1.151 74 H CA -0.176 55.967 56.048 0.158 0.000 1.374 74 H CB 1.190 31.020 29.762 0.113 0.000 1.473 74 H HN 0.231 nan 8.280 nan 0.000 0.574 75 L N 5.052 126.290 121.223 0.025 0.000 2.446 75 L HA 0.276 4.582 4.340 -0.056 0.000 0.268 75 L C -2.320 174.649 176.870 0.164 0.000 0.975 75 L CA -1.708 53.079 54.840 -0.089 0.000 0.848 75 L CB 1.605 43.232 42.059 -0.720 0.000 1.225 75 L HN 0.449 nan 8.230 nan 0.000 0.410 76 P HA 0.151 nan 4.420 nan 0.000 0.265 76 P C -0.359 177.026 177.300 0.142 0.000 1.193 76 P CA -0.219 62.970 63.100 0.148 0.000 0.765 76 P CB 0.740 32.475 31.700 0.058 0.000 0.823 77 A N 5.840 128.674 122.820 0.023 0.000 2.547 77 A HA 0.153 4.439 4.320 -0.056 0.000 0.233 77 A C -1.792 175.662 177.584 -0.216 0.000 1.067 77 A CA -0.853 50.973 52.037 -0.352 0.000 0.763 77 A CB -1.495 17.384 19.000 -0.202 0.000 1.007 77 A HN 0.418 nan 8.150 nan 0.000 0.506 78 P HA 0.004 nan 4.420 nan 0.000 0.248 78 P C -0.656 176.574 177.300 -0.116 0.000 1.254 78 P CA 0.286 63.342 63.100 -0.073 0.000 1.252 78 P CB -0.146 31.574 31.700 0.033 0.000 1.465 79 K N 1.667 121.990 120.400 -0.129 0.000 2.361 79 K HA 0.009 4.295 4.320 -0.056 0.000 0.283 79 K C 0.556 177.073 176.600 -0.139 0.000 1.078 79 K CA 0.373 56.592 56.287 -0.114 0.000 1.041 79 K CB -0.417 32.017 32.500 -0.110 0.000 0.932 79 K HN 0.384 nan 8.250 nan 0.000 0.462 80 W N 3.320 124.566 121.300 -0.089 0.000 2.507 80 W HA 0.542 5.169 4.660 -0.056 0.000 0.334 80 W C -0.301 176.174 176.519 -0.073 0.000 1.165 80 W CA -1.227 56.071 57.345 -0.079 0.000 1.460 80 W CB -0.534 28.908 29.460 -0.030 0.000 1.404 80 W HN 0.485 nan 8.180 nan 0.000 0.435 81 F N 3.193 123.083 119.950 -0.101 0.000 2.507 81 F HA 0.549 5.043 4.527 -0.056 0.000 0.328 81 F C 0.345 176.092 175.800 -0.088 0.000 1.136 81 F CA -1.200 56.749 58.000 -0.086 0.000 0.930 81 F CB 0.427 39.370 39.000 -0.094 0.000 1.166 81 F HN 0.490 nan 8.300 nan 0.000 0.436 82 D N 2.025 122.389 120.400 -0.060 0.000 1.706 82 D HA 0.285 4.892 4.640 -0.056 0.000 0.299 82 D C 1.875 178.136 176.300 -0.065 0.000 1.173 82 D CA 1.537 55.507 54.000 -0.050 0.000 1.020 82 D CB -0.472 40.311 40.800 -0.028 0.000 1.690 82 D HN 1.005 nan 8.370 nan 0.000 0.585 83 G N -0.999 107.773 108.800 -0.047 0.000 2.756 83 G HA2 0.051 3.977 3.960 -0.056 0.000 0.239 83 G HA3 0.051 3.977 3.960 -0.056 0.000 0.239 83 G C 0.678 175.541 174.900 -0.061 0.000 0.757 83 G CA 0.649 45.723 45.100 -0.043 0.000 1.016 83 G HN 0.534 nan 8.290 nan 0.000 0.353 84 Q N 2.163 121.932 119.800 -0.052 0.000 2.415 84 Q HA 0.062 4.369 4.340 -0.056 0.000 0.206 84 Q C 2.426 178.392 176.000 -0.057 0.000 0.946 84 Q CA 1.405 57.168 55.803 -0.066 0.000 0.951 84 Q CB -0.496 28.212 28.738 -0.050 0.000 1.026 84 Q HN 0.964 nan 8.270 nan 0.000 0.510 85 R N -0.668 119.803 120.500 -0.047 0.000 2.073 85 R HA 0.018 4.325 4.340 -0.056 0.000 0.234 85 R C 2.361 178.623 176.300 -0.062 0.000 1.134 85 R CA 1.642 57.715 56.100 -0.044 0.000 0.952 85 R CB -0.731 29.549 30.300 -0.035 0.000 0.850 85 R HN 0.367 nan 8.270 nan 0.000 0.433 86 A N 1.603 124.377 122.820 -0.077 0.000 1.902 86 A HA -0.028 4.258 4.320 -0.056 0.000 0.217 86 A C 2.571 180.073 177.584 -0.138 0.000 1.181 86 A CA 1.774 53.748 52.037 -0.104 0.000 0.623 86 A CB -0.773 18.161 19.000 -0.109 0.000 0.818 86 A HN 0.602 nan 8.150 nan 0.000 0.443 87 A N -0.150 122.582 122.820 -0.146 0.000 1.933 87 A HA -0.163 4.123 4.320 -0.056 0.000 0.218 87 A C 1.879 179.381 177.584 -0.135 0.000 1.175 87 A CA 1.710 53.635 52.037 -0.187 0.000 0.628 87 A CB -0.506 18.366 19.000 -0.213 0.000 0.814 87 A HN 0.640 nan 8.150 nan 0.000 0.444 88 E N -0.290 119.859 120.200 -0.086 0.000 2.106 88 E HA -0.155 4.162 4.350 -0.056 0.000 0.192 88 E C 1.976 178.547 176.600 -0.049 0.000 0.984 88 E CA 0.898 57.269 56.400 -0.049 0.000 0.806 88 E CB -0.233 29.450 29.700 -0.029 0.000 0.750 88 E HN 0.709 nan 8.360 nan 0.000 0.458 89 N N 1.006 119.667 118.700 -0.064 0.000 2.166 89 N HA -0.205 4.501 4.740 -0.056 0.000 0.186 89 N C 1.983 177.445 175.510 -0.080 0.000 1.019 89 N CA 0.917 53.931 53.050 -0.061 0.000 0.856 89 N CB 0.116 38.563 38.487 -0.067 0.000 0.993 89 N HN 0.034 nan 8.380 nan 0.000 0.426 90 R N 0.994 121.413 120.500 -0.135 0.000 2.057 90 R HA -0.087 4.220 4.340 -0.056 0.000 0.229 90 R C 2.388 178.596 176.300 -0.155 0.000 1.136 90 R CA 1.494 57.475 56.100 -0.198 0.000 0.952 90 R CB -0.341 29.772 30.300 -0.312 0.000 0.848 90 R HN 0.185 nan 8.270 nan 0.000 0.430 91 Q N -0.646 119.094 119.800 -0.101 0.000 2.084 91 Q HA -0.072 4.234 4.340 -0.056 0.000 0.202 91 Q C 1.917 177.916 176.000 -0.003 0.000 0.978 91 Q CA 1.980 57.767 55.803 -0.027 0.000 0.844 91 Q CB -0.363 28.409 28.738 0.057 0.000 0.898 91 Q HN 0.555 nan 8.270 nan 0.000 0.426 92 G N -0.520 108.278 108.800 -0.003 0.000 2.418 92 G HA2 -0.303 3.624 3.960 -0.056 0.000 0.217 92 G HA3 -0.303 3.624 3.960 -0.056 0.000 0.217 92 G C 1.491 176.411 174.900 0.034 0.000 1.158 92 G CA 1.459 46.569 45.100 0.017 0.000 0.771 92 G HN 0.563 nan 8.290 nan 0.000 0.545 93 T N -0.406 114.161 114.554 0.021 0.000 2.904 93 T HA 0.117 4.433 4.350 -0.056 0.000 0.267 93 T C 2.416 177.183 174.700 0.112 0.000 1.059 93 T CA 0.698 62.835 62.100 0.063 0.000 1.137 93 T CB -0.215 68.683 68.868 0.051 0.000 0.879 93 T HN 0.172 nan 8.240 nan 0.000 0.467 94 L N 0.903 122.173 121.223 0.078 0.000 2.093 94 L HA -0.058 4.248 4.340 -0.056 0.000 0.208 94 L C 3.115 180.111 176.870 0.209 0.000 1.085 94 L CA 1.364 56.289 54.840 0.143 0.000 0.755 94 L CB -1.033 41.057 42.059 0.052 0.000 0.904 94 L HN 0.322 nan 8.230 nan 0.000 0.435 95 T N -0.854 113.775 114.554 0.125 0.000 2.652 95 T HA -0.261 4.055 4.350 -0.056 0.000 0.267 95 T C 1.750 176.516 174.700 0.110 0.000 1.039 95 T CA 1.768 63.934 62.100 0.111 0.000 1.153 95 T CB -0.127 68.783 68.868 0.069 0.000 0.863 95 T HN 0.276 nan 8.240 nan 0.000 0.428 96 E N 0.029 120.293 120.200 0.106 0.000 2.110 96 E HA -0.158 4.159 4.350 -0.056 0.000 0.193 96 E C 1.869 178.536 176.600 0.112 0.000 0.988 96 E CA 1.072 57.526 56.400 0.089 0.000 0.804 96 E CB -0.390 29.361 29.700 0.087 0.000 0.745 96 E HN 0.644 nan 8.360 nan 0.000 0.458 97 Y N -0.001 120.328 120.300 0.047 0.000 2.145 97 Y HA -0.280 4.235 4.550 -0.059 0.000 0.286 97 Y C 2.240 178.169 175.900 0.048 0.000 1.145 97 Y CA 1.986 60.116 58.100 0.049 0.000 1.148 97 Y CB -0.494 38.001 38.460 0.058 0.000 0.981 97 Y HN 0.201 nan 8.280 nan 0.000 0.507 98 C N -0.714 118.694 119.300 0.181 0.000 2.440 98 C HA -0.110 4.316 4.460 -0.056 0.000 0.278 98 C C 2.879 177.800 174.990 -0.116 0.000 1.295 98 C CA 1.346 60.395 59.018 0.050 0.000 1.738 98 C CB -1.268 26.548 27.740 0.127 0.000 1.987 98 C HN 0.598 nan 8.230 nan 0.000 0.492 99 S N 0.730 116.380 115.700 -0.084 0.000 2.368 99 S HA -0.157 4.280 4.470 -0.056 0.000 0.225 99 S C 1.912 176.435 174.600 -0.129 0.000 1.030 99 S CA 1.950 60.071 58.200 -0.131 0.000 0.999 99 S CB -0.518 62.643 63.200 -0.064 0.000 0.844 99 S HN 0.706 nan 8.310 nan 0.000 0.459 100 T N 2.617 117.097 114.554 -0.123 0.000 2.821 100 T HA 0.121 4.437 4.350 -0.056 0.000 0.267 100 T C 0.978 175.562 174.700 -0.193 0.000 1.046 100 T CA 0.423 62.440 62.100 -0.138 0.000 1.139 100 T CB -0.340 68.452 68.868 -0.125 0.000 0.871 100 T HN 0.208 nan 8.240 nan 0.000 0.454 104 L N 2.815 123.963 121.223 -0.124 0.000 2.476 104 L HA 0.293 4.600 4.340 -0.056 0.000 0.264 104 L C -2.180 174.607 176.870 -0.139 0.000 1.224 104 L CA -1.698 53.057 54.840 -0.141 0.000 0.821 104 L CB -0.223 41.728 42.059 -0.179 0.000 1.101 104 L HN -0.036 nan 8.230 nan 0.000 0.488 105 P HA -0.046 nan 4.420 nan 0.000 0.266 105 P C 0.629 177.835 177.300 -0.156 0.000 1.193 105 P CA 0.033 63.051 63.100 -0.137 0.000 0.770 105 P CB 0.395 32.012 31.700 -0.138 0.000 0.836 106 T N 0.082 114.556 114.554 -0.133 0.000 2.929 106 T HA -0.189 4.127 4.350 -0.056 0.000 0.271 106 T C 1.347 175.976 174.700 -0.118 0.000 1.085 106 T CA 1.012 63.031 62.100 -0.135 0.000 1.125 106 T CB -0.617 68.160 68.868 -0.152 0.000 0.874 106 T HN 0.525 nan 8.240 nan 0.000 0.494 107 K N 1.165 121.493 120.400 -0.120 0.000 2.209 107 K HA -0.016 4.271 4.320 -0.056 0.000 0.204 107 K C 1.992 178.475 176.600 -0.195 0.000 1.048 107 K CA 1.432 57.670 56.287 -0.081 0.000 0.940 107 K CB -0.456 32.027 32.500 -0.028 0.000 0.729 107 K HN 0.454 nan 8.250 nan 0.000 0.451 108 I N 1.580 121.917 120.570 -0.388 0.000 2.947 108 I HA -0.122 4.015 4.170 -0.056 0.000 0.263 108 I C 2.332 178.350 176.117 -0.166 0.000 1.130 108 I CA 0.644 61.646 61.300 -0.497 0.000 1.448 108 I CB -0.069 37.499 38.000 -0.720 0.000 1.222 108 I HN 0.237 nan 8.210 nan 0.000 0.453 109 S N 1.325 116.937 115.700 -0.147 0.000 2.447 109 S HA -0.049 4.387 4.470 -0.056 0.000 0.233 109 S C 1.747 176.333 174.600 -0.023 0.000 1.006 109 S CA 0.644 58.796 58.200 -0.081 0.000 0.957 109 S CB -0.299 62.835 63.200 -0.109 0.000 0.773 109 S HN 0.420 nan 8.310 nan 0.000 0.507 110 R N 0.504 120.994 120.500 -0.017 0.000 2.546 110 R HA 0.294 4.601 4.340 -0.056 0.000 0.320 110 R C 0.279 176.649 176.300 0.116 0.000 1.021 110 R CA -0.123 56.005 56.100 0.048 0.000 1.088 110 R CB -0.042 30.238 30.300 -0.033 0.000 1.278 110 R HN 0.540 nan 8.270 nan 0.000 0.557 111 C N 1.503 120.888 119.300 0.142 0.000 2.653 111 C HA 0.227 4.653 4.460 -0.056 0.000 0.421 111 C C -0.972 174.175 174.990 0.261 0.000 1.334 111 C CA -1.651 57.503 59.018 0.226 0.000 1.885 111 C CB 1.069 29.003 27.740 0.322 0.000 2.645 111 C HN 0.232 nan 8.230 nan 0.000 0.601 112 P HA -0.168 nan 4.420 nan 0.000 0.217 112 P C 1.320 178.793 177.300 0.288 0.000 1.148 112 P CA 1.988 65.233 63.100 0.242 0.000 0.828 112 P CB -0.210 31.606 31.700 0.192 0.000 0.783 113 H N -0.702 118.501 119.070 0.221 0.000 2.353 113 H HA -0.096 4.432 4.556 -0.046 0.000 0.300 113 H C 1.866 177.421 175.328 0.379 0.000 1.090 113 H CA 1.370 57.572 56.048 0.257 0.000 1.327 113 H CB -0.899 28.991 29.762 0.215 0.000 1.383 113 H HN -0.014 nan 8.280 nan 0.000 0.508 114 L N -0.332 121.149 121.223 0.431 0.000 2.027 114 L HA -0.126 4.180 4.340 -0.056 0.000 0.206 114 L C 2.073 179.128 176.870 0.309 0.000 1.074 114 L CA 1.247 56.341 54.840 0.422 0.000 0.745 114 L CB -0.269 42.077 42.059 0.479 0.000 0.898 114 L HN 0.335 nan 8.230 nan 0.000 0.433 115 L N -0.328 121.074 121.223 0.299 0.000 2.042 115 L HA -0.265 4.041 4.340 -0.056 0.000 0.210 115 L C 2.232 179.313 176.870 0.353 0.000 1.076 115 L CA 1.438 56.487 54.840 0.348 0.000 0.749 115 L CB -0.956 41.336 42.059 0.388 0.000 0.893 115 L HN 0.325 nan 8.230 nan 0.000 0.432 116 D N -0.340 120.195 120.400 0.226 0.000 2.144 116 D HA -0.191 4.415 4.640 -0.056 0.000 0.200 116 D C 1.904 178.225 176.300 0.034 0.000 0.978 116 D CA 1.014 55.094 54.000 0.134 0.000 0.833 116 D CB -0.183 40.679 40.800 0.105 0.000 0.961 116 D HN 0.207 nan 8.370 nan 0.000 0.470 117 F N 0.180 119.981 119.950 -0.248 0.000 2.171 117 F HA -0.153 4.343 4.527 -0.052 0.000 0.300 117 F C 1.580 177.036 175.800 -0.573 0.000 1.090 117 F CA 1.158 58.823 58.000 -0.558 0.000 1.293 117 F CB -0.190 38.107 39.000 -1.172 0.000 1.013 117 F HN -0.156 nan 8.300 nan 0.000 0.486 118 F N 0.604 120.435 119.950 -0.199 0.000 2.765 118 F HA 0.200 4.695 4.527 -0.054 0.000 0.302 118 F C 0.999 176.828 175.800 0.047 0.000 1.111 118 F CA -0.069 57.809 58.000 -0.203 0.000 1.359 118 F CB -0.596 38.311 39.000 -0.154 0.000 1.097 118 F HN -0.337 nan 8.300 nan 0.000 0.577 119 K N 1.049 121.588 120.400 0.233 0.000 2.355 119 K HA 0.218 4.504 4.320 -0.056 0.000 0.270 119 K C 0.066 176.698 176.600 0.052 0.000 1.003 119 K CA -0.405 55.996 56.287 0.190 0.000 0.957 119 K CB 1.056 33.600 32.500 0.075 0.000 0.939 119 K HN -0.056 nan 8.250 nan 0.000 0.482 120 V N 1.024 120.967 119.914 0.049 0.000 2.617 120 V HA 0.056 4.142 4.120 -0.056 0.000 0.304 120 V C 0.195 176.291 176.094 0.003 0.000 1.040 120 V CA -0.180 62.140 62.300 0.033 0.000 1.149 120 V CB 0.024 31.864 31.823 0.029 0.000 0.914 120 V HN 0.625 nan 8.190 nan 0.000 0.487 121 R N 4.197 124.703 120.500 0.010 0.000 2.549 121 R HA 0.397 4.704 4.340 -0.056 0.000 0.267 121 R C -1.682 174.632 176.300 0.023 0.000 1.045 121 R CA -1.702 54.401 56.100 0.004 0.000 1.115 121 R CB 0.440 30.739 30.300 -0.001 0.000 1.121 121 R HN 0.405 nan 8.270 nan 0.000 0.543 122 P HA -0.221 nan 4.420 nan 0.000 0.216 122 P C 0.458 177.775 177.300 0.028 0.000 1.153 122 P CA 1.479 64.590 63.100 0.018 0.000 0.858 122 P CB 0.102 31.808 31.700 0.011 0.000 0.789 123 D N -1.755 118.664 120.400 0.031 0.000 2.355 123 D HA -0.107 4.500 4.640 -0.056 0.000 0.218 123 D C 1.028 177.362 176.300 0.057 0.000 1.004 123 D CA 0.618 54.635 54.000 0.028 0.000 0.880 123 D CB -0.895 39.915 40.800 0.018 0.000 0.911 123 D HN 0.095 nan 8.370 nan 0.000 0.528 124 D N 0.382 120.853 120.400 0.119 0.000 2.224 124 D HA -0.010 4.597 4.640 -0.056 0.000 0.205 124 D C 2.089 178.502 176.300 0.190 0.000 0.965 124 D CA 0.470 54.615 54.000 0.242 0.000 0.852 124 D CB 0.382 41.310 40.800 0.213 0.000 0.947 124 D HN 0.343 nan 8.370 nan 0.000 0.494 125 L N -0.075 121.208 121.223 0.101 0.000 2.253 125 L HA 0.077 4.383 4.340 -0.056 0.000 0.205 125 L C 1.338 178.239 176.870 0.052 0.000 1.078 125 L CA 0.535 55.420 54.840 0.075 0.000 0.805 125 L CB 0.041 42.126 42.059 0.044 0.000 0.963 125 L HN -0.118 nan 8.230 nan 0.000 0.459 126 K N 0.984 121.404 120.400 0.034 0.000 2.575 126 K HA 0.511 4.798 4.320 -0.056 0.000 0.236 126 K C -0.945 175.653 176.600 -0.003 0.000 0.976 126 K CA -0.494 55.802 56.287 0.015 0.000 0.985 126 K CB 0.488 32.996 32.500 0.012 0.000 1.198 126 K HN -0.098 nan 8.250 nan 0.000 0.464 127 L N 2.755 123.964 121.223 -0.024 0.000 2.416 127 L HA 0.321 4.627 4.340 -0.056 0.000 0.272 127 L C -1.918 174.931 176.870 -0.034 0.000 1.161 127 L CA -1.638 53.163 54.840 -0.064 0.000 0.845 127 L CB 0.610 42.594 42.059 -0.125 0.000 1.119 127 L HN 0.490 nan 8.230 nan 0.000 0.464 128 P HA 0.157 nan 4.420 nan 0.000 0.264 128 P C -0.735 176.566 177.300 0.001 0.000 1.193 128 P CA -0.109 62.989 63.100 -0.003 0.000 0.763 128 P CB 0.361 32.067 31.700 0.010 0.000 0.810 129 T N -0.866 113.693 114.554 0.008 0.000 2.916 129 T HA 0.597 4.913 4.350 -0.056 0.000 0.292 129 T C -1.165 173.546 174.700 0.019 0.000 1.055 129 T CA -0.837 61.272 62.100 0.015 0.000 1.009 129 T CB 2.034 70.908 68.868 0.009 0.000 1.118 129 T HN 0.203 nan 8.240 nan 0.000 0.497 130 D N -0.342 120.072 120.400 0.023 0.000 2.649 130 D HA 0.362 4.969 4.640 -0.056 0.000 0.249 130 D C 0.645 176.951 176.300 0.009 0.000 1.112 130 D CA -0.744 53.267 54.000 0.017 0.000 0.850 130 D CB 2.056 42.869 40.800 0.023 0.000 1.399 130 D HN 0.561 nan 8.370 nan 0.000 0.503 131 N N 1.724 120.426 118.700 0.004 0.000 2.443 131 N HA -0.201 4.505 4.740 -0.056 0.000 0.184 131 N C 1.233 176.739 175.510 -0.007 0.000 1.037 131 N CA 1.311 54.360 53.050 -0.002 0.000 0.896 131 N CB 0.140 38.626 38.487 -0.002 0.000 0.959 131 N HN 0.502 nan 8.380 nan 0.000 0.442 132 Q N -1.593 118.203 119.800 -0.007 0.000 2.247 132 Q HA 0.226 4.532 4.340 -0.056 0.000 0.204 132 Q C -0.549 175.434 176.000 -0.029 0.000 0.872 132 Q CA -0.091 55.702 55.803 -0.017 0.000 0.951 132 Q CB 0.385 29.114 28.738 -0.014 0.000 1.099 132 Q HN -0.067 nan 8.270 nan 0.000 0.501 133 T N 0.992 115.532 114.554 -0.022 0.000 2.945 133 T HA 0.248 4.564 4.350 -0.056 0.000 0.286 133 T C -0.870 173.793 174.700 -0.061 0.000 1.025 133 T CA -0.965 61.110 62.100 -0.041 0.000 1.039 133 T CB 1.335 70.207 68.868 0.006 0.000 1.068 133 T HN 0.394 nan 8.240 nan 0.000 0.497 134 K N 2.336 122.650 120.400 -0.144 0.000 2.454 134 K HA -0.152 4.135 4.320 -0.056 0.000 0.261 134 K C -0.171 176.462 176.600 0.055 0.000 1.053 134 K CA 0.306 56.510 56.287 -0.139 0.000 1.159 134 K CB 0.333 32.725 32.500 -0.180 0.000 0.786 134 K HN 0.205 nan 8.250 nan 0.000 0.485 135 K N 3.911 124.345 120.400 0.056 0.000 2.230 135 K HA 0.171 4.458 4.320 -0.056 0.000 0.253 135 K C -2.273 174.455 176.600 0.213 0.000 1.008 135 K CA -2.237 54.108 56.287 0.095 0.000 0.910 135 K CB -0.233 32.288 32.500 0.036 0.000 0.994 135 K HN 0.533 nan 8.250 nan 0.000 0.495 136 P HA 0.002 nan 4.420 nan 0.000 0.267 136 P C -0.689 176.650 177.300 0.066 0.000 1.200 136 P CA 0.258 63.388 63.100 0.049 0.000 0.772 136 P CB 0.355 31.991 31.700 -0.107 0.000 0.855 137 E N 0.688 120.927 120.200 0.066 0.000 2.167 137 E HA 0.237 4.553 4.350 -0.056 0.000 0.284 137 E C -0.323 176.206 176.600 -0.119 0.000 1.016 137 E CA -0.265 56.127 56.400 -0.014 0.000 0.817 137 E CB 0.412 30.172 29.700 0.099 0.000 1.080 137 E HN 0.333 nan 8.360 nan 0.000 0.397 138 T N 2.895 117.299 114.554 -0.250 0.000 2.837 138 T HA 0.308 4.625 4.350 -0.056 0.000 0.285 138 T C -0.881 173.543 174.700 -0.460 0.000 0.984 138 T CA -0.421 61.548 62.100 -0.220 0.000 1.049 138 T CB 0.302 69.096 68.868 -0.123 0.000 0.947 138 T HN 0.282 nan 8.240 nan 0.000 0.472 139 Y N 2.670 122.703 120.300 -0.445 0.000 2.646 139 Y HA 0.452 4.968 4.550 -0.056 0.000 0.334 139 Y C 0.116 175.798 175.900 -0.362 0.000 1.004 139 Y CA -0.795 56.987 58.100 -0.530 0.000 1.301 139 Y CB 0.319 38.100 38.460 -1.131 0.000 1.093 139 Y HN 0.433 nan 8.280 nan 0.000 0.530 140 L N 0.000 121.168 121.223 -0.092 0.000 2.949 140 L HA 0.000 4.306 4.340 -0.056 0.000 0.249 140 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 140 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502