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 1bwv_1_U DATA FIRST_RESID 8 DATA SEQUENCE VRITQGTFSF LPDLTDEQIK KQIDYMISKK LAIGIEYTND IHPRXXXXXX DATA SEQUENCE XXXXXXNAYW EIWGLPLFDV TDPAAVLFEI NACRKARSNF YIKVVGFSSG DATA SEQUENCE IESTIISFIV NRPKHEPGFN LMRQEDKSRS IKYTIHSYES YKPEDERY 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.107 176.094 0.021 0.000 1.182 8 V CA 0.000 62.321 62.300 0.035 0.000 1.235 8 V CB 0.000 31.881 31.823 0.097 0.000 1.184 9 R N 2.172 122.682 120.500 0.017 0.000 2.439 9 R HA 0.604 4.945 4.340 0.003 0.000 0.310 9 R C -1.122 175.201 176.300 0.039 0.000 0.955 9 R CA -0.706 55.404 56.100 0.016 0.000 0.853 9 R CB 1.319 31.586 30.300 -0.054 0.000 1.171 9 R HN 0.637 nan 8.270 nan 0.000 0.449 10 I N 4.885 125.514 120.570 0.099 0.000 2.517 10 I HA 0.029 4.201 4.170 0.003 0.000 0.285 10 I C 1.036 177.197 176.117 0.074 0.000 1.106 10 I CA 0.382 61.735 61.300 0.088 0.000 1.402 10 I CB 1.080 39.084 38.000 0.008 0.000 1.399 10 I HN 0.741 nan 8.210 nan 0.000 0.535 11 T N 2.887 117.479 114.554 0.064 0.000 3.264 11 T HA 0.246 4.598 4.350 0.003 0.000 0.257 11 T C 0.536 175.304 174.700 0.113 0.000 0.976 11 T CA -0.530 61.630 62.100 0.101 0.000 0.908 11 T CB -0.245 68.708 68.868 0.142 0.000 1.082 11 T HN 0.507 nan 8.240 nan 0.000 0.567 12 Q N 1.108 120.956 119.800 0.080 0.000 2.340 12 Q HA 0.534 4.875 4.340 0.003 0.000 0.249 12 Q C 0.574 176.612 176.000 0.064 0.000 0.957 12 Q CA 0.301 56.137 55.803 0.054 0.000 0.882 12 Q CB 0.904 29.681 28.738 0.065 0.000 1.235 12 Q HN 0.761 nan 8.270 nan 0.000 0.439 13 G N 0.435 109.244 108.800 0.014 0.000 2.650 13 G HA2 -0.181 3.781 3.960 0.003 0.000 0.686 13 G HA3 -0.181 3.781 3.960 0.003 0.000 0.686 13 G C 0.268 175.146 174.900 -0.038 0.000 1.205 13 G CA -0.386 44.723 45.100 0.015 0.000 0.781 13 G HN 0.532 nan 8.290 nan 0.000 0.648 14 T N 0.460 114.915 114.554 -0.165 0.000 2.915 14 T HA 0.056 4.408 4.350 0.003 0.000 0.269 14 T C 1.255 175.604 174.700 -0.586 0.000 1.071 14 T CA 2.201 64.003 62.100 -0.497 0.000 1.132 14 T CB -0.146 68.208 68.868 -0.857 0.000 0.878 14 T HN 0.463 nan 8.240 nan 0.000 0.479 15 F N 0.397 120.401 119.950 0.091 0.000 2.805 15 F HA 0.417 4.946 4.527 0.003 0.000 0.317 15 F C 1.558 177.428 175.800 0.117 0.000 1.146 15 F CA -0.855 57.182 58.000 0.062 0.000 1.265 15 F CB -0.036 38.950 39.000 -0.024 0.000 0.992 15 F HN -0.082 nan 8.300 nan 0.000 0.511 16 S N -0.416 115.440 115.700 0.261 0.000 2.607 16 S HA -0.015 4.457 4.470 0.003 0.000 0.224 16 S C 1.454 176.165 174.600 0.185 0.000 0.969 16 S CA 0.447 58.776 58.200 0.216 0.000 0.927 16 S CB -0.369 62.937 63.200 0.177 0.000 0.772 16 S HN 0.310 nan 8.310 nan 0.000 0.533 17 F N 1.409 121.410 119.950 0.085 0.000 2.789 17 F HA 0.347 4.875 4.527 0.003 0.000 0.300 17 F C 0.725 176.564 175.800 0.065 0.000 1.132 17 F CA 0.045 58.084 58.000 0.064 0.000 1.404 17 F CB -0.011 39.017 39.000 0.046 0.000 1.114 17 F HN 0.078 nan 8.300 nan 0.000 0.584 18 L N -0.045 121.313 121.223 0.225 0.000 2.387 18 L HA 0.366 4.707 4.340 0.003 0.000 0.266 18 L C -1.907 175.014 176.870 0.085 0.000 1.059 18 L CA -2.200 52.722 54.840 0.137 0.000 0.801 18 L CB 0.192 42.322 42.059 0.119 0.000 1.223 18 L HN -0.266 nan 8.230 nan 0.000 0.456 19 P HA -0.043 nan 4.420 nan 0.000 0.267 19 P C -1.086 176.238 177.300 0.041 0.000 1.201 19 P CA -0.125 62.993 63.100 0.031 0.000 0.775 19 P CB 0.282 31.990 31.700 0.014 0.000 0.854 20 D N 1.820 122.244 120.400 0.041 0.000 2.472 20 D HA 0.003 4.645 4.640 0.003 0.000 0.248 20 D C 0.377 176.700 176.300 0.037 0.000 1.174 20 D CA 0.387 54.420 54.000 0.055 0.000 0.883 20 D CB 0.376 41.200 40.800 0.040 0.000 1.149 20 D HN 0.242 nan 8.370 nan 0.000 0.488 21 L N 2.545 123.798 121.223 0.051 0.000 2.490 21 L HA 0.017 4.358 4.340 0.003 0.000 0.274 21 L C 1.528 178.411 176.870 0.021 0.000 1.201 21 L CA -0.086 54.762 54.840 0.013 0.000 0.869 21 L CB -0.039 42.028 42.059 0.013 0.000 1.123 21 L HN 0.385 nan 8.230 nan 0.000 0.484 22 T N -2.078 112.474 114.554 -0.004 0.000 2.868 22 T HA 0.070 4.421 4.350 0.003 0.000 0.292 22 T C 0.787 175.495 174.700 0.012 0.000 1.028 22 T CA -0.870 61.231 62.100 0.002 0.000 1.059 22 T CB 1.107 69.970 68.868 -0.010 0.000 0.991 22 T HN 0.499 nan 8.240 nan 0.000 0.531 23 D N 0.146 120.557 120.400 0.019 0.000 2.203 23 D HA -0.133 4.508 4.640 0.003 0.000 0.199 23 D C 1.890 178.205 176.300 0.024 0.000 0.997 23 D CA 1.011 55.029 54.000 0.030 0.000 0.863 23 D CB -0.076 40.739 40.800 0.026 0.000 0.928 23 D HN 0.662 nan 8.370 nan 0.000 0.458 24 E N 0.487 120.692 120.200 0.008 0.000 2.051 24 E HA -0.163 4.189 4.350 0.003 0.000 0.192 24 E C 2.005 178.595 176.600 -0.017 0.000 0.991 24 E CA 0.908 57.307 56.400 -0.002 0.000 0.799 24 E CB 0.002 29.696 29.700 -0.010 0.000 0.748 24 E HN 0.446 nan 8.360 nan 0.000 0.449 25 Q N -0.075 119.702 119.800 -0.038 0.000 2.119 25 Q HA -0.078 4.263 4.340 0.003 0.000 0.201 25 Q C 2.408 178.360 176.000 -0.079 0.000 0.972 25 Q CA 1.077 56.827 55.803 -0.088 0.000 0.847 25 Q CB -0.035 28.629 28.738 -0.124 0.000 0.903 25 Q HN 0.314 nan 8.270 nan 0.000 0.433 26 I N 0.804 121.375 120.570 0.001 0.000 2.179 26 I HA -0.287 3.884 4.170 0.003 0.000 0.242 26 I C 2.556 178.733 176.117 0.099 0.000 1.088 26 I CA 0.934 62.293 61.300 0.099 0.000 1.357 26 I CB -0.333 37.769 38.000 0.171 0.000 1.051 26 I HN 0.138 nan 8.210 nan 0.000 0.409 27 K N 1.812 122.252 120.400 0.067 0.000 2.044 27 K HA -0.226 4.095 4.320 0.003 0.000 0.210 27 K C 1.979 178.613 176.600 0.057 0.000 1.049 27 K CA 1.760 58.087 56.287 0.067 0.000 0.927 27 K CB -0.150 32.377 32.500 0.046 0.000 0.713 27 K HN 0.308 nan 8.250 nan 0.000 0.443 28 K N 0.133 120.543 120.400 0.017 0.000 2.147 28 K HA -0.129 4.193 4.320 0.003 0.000 0.205 28 K C 2.178 178.795 176.600 0.029 0.000 1.049 28 K CA 1.015 57.306 56.287 0.007 0.000 0.936 28 K CB 0.023 32.496 32.500 -0.045 0.000 0.722 28 K HN 0.202 nan 8.250 nan 0.000 0.446 29 Q N 0.606 120.406 119.800 0.000 0.000 2.123 29 Q HA -0.035 4.306 4.340 0.003 0.000 0.199 29 Q C 2.154 178.289 176.000 0.225 0.000 0.966 29 Q CA 1.071 56.901 55.803 0.045 0.000 0.845 29 Q CB -0.138 28.505 28.738 -0.157 0.000 0.907 29 Q HN 0.404 nan 8.270 nan 0.000 0.439 30 I N 1.194 121.889 120.570 0.207 0.000 2.315 30 I HA -0.249 3.922 4.170 0.003 0.000 0.248 30 I C 1.571 177.778 176.117 0.149 0.000 1.117 30 I CA 0.967 62.386 61.300 0.198 0.000 1.404 30 I CB -0.270 37.827 38.000 0.162 0.000 1.071 30 I HN 0.070 nan 8.210 nan 0.000 0.419 31 D N 0.314 120.790 120.400 0.126 0.000 2.123 31 D HA -0.251 4.390 4.640 0.003 0.000 0.196 31 D C 1.908 178.281 176.300 0.121 0.000 0.992 31 D CA 1.450 55.511 54.000 0.102 0.000 0.833 31 D CB -0.391 40.459 40.800 0.083 0.000 0.954 31 D HN 0.383 nan 8.370 nan 0.000 0.455 32 Y N 1.162 121.487 120.300 0.041 0.000 2.145 32 Y HA -0.191 4.360 4.550 0.002 0.000 0.286 32 Y C 2.411 178.347 175.900 0.061 0.000 1.145 32 Y CA 1.536 59.662 58.100 0.043 0.000 1.148 32 Y CB -0.371 38.113 38.460 0.040 0.000 0.981 32 Y HN -0.139 nan 8.280 nan 0.000 0.507 33 M N -0.482 119.145 119.600 0.045 0.000 2.149 33 M HA -0.225 4.257 4.480 0.003 0.000 0.261 33 M C 2.160 178.427 176.300 -0.056 0.000 1.064 33 M CA 1.884 57.162 55.300 -0.035 0.000 1.102 33 M CB -0.442 32.233 32.600 0.125 0.000 1.369 33 M HN 0.324 nan 8.290 nan 0.000 0.408 34 I N -0.064 120.505 120.570 -0.002 0.000 2.315 34 I HA -0.251 3.920 4.170 0.003 0.000 0.248 34 I C 2.510 178.610 176.117 -0.029 0.000 1.117 34 I CA 1.464 62.766 61.300 0.003 0.000 1.404 34 I CB -0.374 37.645 38.000 0.032 0.000 1.071 34 I HN 0.336 nan 8.210 nan 0.000 0.419 35 S N 0.285 115.951 115.700 -0.057 0.000 2.447 35 S HA -0.112 4.359 4.470 0.003 0.000 0.233 35 S C 1.697 176.233 174.600 -0.107 0.000 1.006 35 S CA 0.735 58.896 58.200 -0.065 0.000 0.957 35 S CB -0.305 62.867 63.200 -0.048 0.000 0.773 35 S HN 0.415 nan 8.310 nan 0.000 0.507 36 K N 0.691 120.978 120.400 -0.189 0.000 2.437 36 K HA 0.218 4.540 4.320 0.003 0.000 0.198 36 K C -0.484 176.064 176.600 -0.088 0.000 1.024 36 K CA -0.176 56.005 56.287 -0.178 0.000 1.148 36 K CB 0.085 32.389 32.500 -0.326 0.000 0.860 36 K HN 0.109 nan 8.250 nan 0.000 0.515 37 K N 0.967 121.340 120.400 -0.045 0.000 3.077 37 K HA -0.174 4.148 4.320 0.003 0.000 0.264 37 K C -0.605 176.018 176.600 0.038 0.000 1.008 37 K CA 0.477 56.769 56.287 0.008 0.000 0.740 37 K CB -1.698 30.813 32.500 0.019 0.000 1.273 37 K HN 0.217 nan 8.250 nan 0.000 0.477 38 L N 0.027 121.263 121.223 0.023 0.000 2.375 38 L HA 0.534 4.876 4.340 0.003 0.000 0.271 38 L C 0.915 177.832 176.870 0.078 0.000 1.107 38 L CA -0.842 54.034 54.840 0.061 0.000 0.806 38 L CB 1.160 43.240 42.059 0.036 0.000 1.146 38 L HN 0.245 nan 8.230 nan 0.000 0.447 39 A N 3.884 126.771 122.820 0.112 0.000 2.366 39 A HA 0.606 4.927 4.320 0.003 0.000 0.272 39 A C -0.337 177.198 177.584 -0.082 0.000 1.135 39 A CA -0.281 51.720 52.037 -0.059 0.000 0.804 39 A CB 0.001 18.908 19.000 -0.156 0.000 1.064 39 A HN 0.621 nan 8.150 nan 0.000 0.499 40 I N 2.289 122.774 120.570 -0.142 0.000 2.378 40 I HA 0.538 4.709 4.170 0.003 0.000 0.291 40 I C 0.735 176.787 176.117 -0.109 0.000 0.992 40 I CA -0.262 60.997 61.300 -0.068 0.000 1.154 40 I CB 2.066 40.061 38.000 -0.009 0.000 1.315 40 I HN 0.703 nan 8.210 nan 0.000 0.448 41 G N 6.524 115.280 108.800 -0.073 0.000 2.481 41 G HA2 0.804 4.766 3.960 0.003 0.000 0.315 41 G HA3 0.804 4.766 3.960 0.003 0.000 0.315 41 G C -1.062 173.830 174.900 -0.014 0.000 1.231 41 G CA -0.508 44.559 45.100 -0.054 0.000 0.968 41 G HN 0.469 nan 8.290 nan 0.000 0.482 42 I N 0.977 121.586 120.570 0.066 0.000 2.436 42 I HA 0.389 4.560 4.170 0.003 0.000 0.289 42 I C -0.395 175.841 176.117 0.199 0.000 1.010 42 I CA -0.460 60.900 61.300 0.100 0.000 1.098 42 I CB 2.160 40.252 38.000 0.153 0.000 1.266 42 I HN 0.421 nan 8.210 nan 0.000 0.434 43 E N 5.511 125.821 120.200 0.182 0.000 2.336 43 E HA 0.597 4.948 4.350 0.003 0.000 0.267 43 E C -1.765 175.150 176.600 0.524 0.000 0.906 43 E CA -0.841 55.727 56.400 0.279 0.000 0.781 43 E CB 3.068 32.856 29.700 0.147 0.000 1.261 43 E HN 0.493 nan 8.360 nan 0.000 0.436 44 Y N -1.875 118.707 120.300 0.471 0.000 2.571 44 Y HA 0.783 5.335 4.550 0.003 0.000 0.341 44 Y C -0.897 175.162 175.900 0.265 0.000 1.076 44 Y CA -0.841 57.508 58.100 0.415 0.000 1.029 44 Y CB 1.652 40.184 38.460 0.120 0.000 1.308 44 Y HN 0.489 nan 8.280 nan 0.000 0.461 45 T N -0.687 113.969 114.554 0.170 0.000 2.786 45 T HA 0.319 4.671 4.350 0.003 0.000 0.316 45 T C -1.098 173.643 174.700 0.069 0.000 1.503 45 T CA -0.953 61.139 62.100 -0.013 0.000 1.019 45 T CB 1.350 69.819 68.868 -0.665 0.000 1.415 45 T HN 0.906 nan 8.240 nan 0.000 0.496 46 N N -0.878 117.810 118.700 -0.021 0.000 2.351 46 N HA 0.280 5.021 4.740 0.003 0.000 0.254 46 N C -1.056 174.449 175.510 -0.008 0.000 1.241 46 N CA -0.408 52.628 53.050 -0.024 0.000 0.883 46 N CB 0.538 38.851 38.487 -0.291 0.000 1.202 46 N HN 0.708 nan 8.380 nan 0.000 0.512 47 D N 0.903 121.217 120.400 -0.144 0.000 2.378 47 D HA 0.193 4.835 4.640 0.003 0.000 0.265 47 D C -0.368 175.797 176.300 -0.224 0.000 1.229 47 D CA -0.675 53.224 54.000 -0.167 0.000 0.914 47 D CB 0.357 41.064 40.800 -0.155 0.000 1.140 47 D HN 0.196 nan 8.370 nan 0.000 0.516 48 I N 0.847 121.295 120.570 -0.203 0.000 3.525 48 I HA 0.226 4.397 4.170 0.003 0.000 0.311 48 I C 0.695 176.893 176.117 0.134 0.000 1.329 48 I CA -0.650 60.534 61.300 -0.195 0.000 1.382 48 I CB -0.906 36.823 38.000 -0.450 0.000 1.328 48 I HN 0.337 nan 8.210 nan 0.000 0.493 49 H N 4.487 123.591 119.070 0.057 0.000 2.764 49 H HA 0.152 4.709 4.556 0.002 0.000 0.341 49 H C -1.438 173.918 175.328 0.046 0.000 1.072 49 H CA -1.341 54.788 56.048 0.135 0.000 1.444 49 H CB 1.637 31.407 29.762 0.013 0.000 1.458 49 H HN 0.097 nan 8.280 nan 0.000 0.572 50 P HA -0.173 nan 4.420 nan 0.000 0.217 50 P C 0.506 177.802 177.300 -0.006 0.000 1.151 50 P CA 1.291 64.307 63.100 -0.140 0.000 0.849 50 P CB 0.371 31.890 31.700 -0.301 0.000 0.787 65 A N 1.514 124.281 122.820 -0.088 0.000 2.015 65 A HA 0.047 4.369 4.320 0.003 0.000 0.219 65 A C -0.150 177.137 177.584 -0.494 0.000 1.163 65 A CA 1.249 53.057 52.037 -0.380 0.000 0.646 65 A CB -0.259 18.314 19.000 -0.711 0.000 0.806 65 A HN 0.487 nan 8.150 nan 0.000 0.448 66 Y N -1.291 119.129 120.300 0.201 0.000 2.555 66 Y HA 0.413 4.964 4.550 0.001 0.000 0.326 66 Y C -0.584 175.476 175.900 0.267 0.000 0.984 66 Y CA -1.758 56.449 58.100 0.180 0.000 1.298 66 Y CB 0.079 38.593 38.460 0.089 0.000 1.094 66 Y HN 0.270 nan 8.280 nan 0.000 0.500 67 W N 1.966 123.306 121.300 0.067 0.000 2.129 67 W HA 0.324 4.986 4.660 0.002 0.000 0.349 67 W C 0.408 176.880 176.519 -0.077 0.000 1.279 67 W CA -0.956 56.387 57.345 -0.003 0.000 1.306 67 W CB 0.581 30.038 29.460 -0.005 0.000 1.140 67 W HN 0.304 nan 8.180 nan 0.000 0.613 68 E N 1.632 121.785 120.200 -0.078 0.000 2.360 68 E HA 0.171 4.523 4.350 0.003 0.000 0.269 68 E C -0.135 176.311 176.600 -0.256 0.000 1.022 68 E CA -0.250 55.957 56.400 -0.320 0.000 0.887 68 E CB 0.369 29.584 29.700 -0.808 0.000 0.990 68 E HN 0.241 nan 8.360 nan 0.000 0.426 69 I N 1.645 122.183 120.570 -0.053 0.000 2.428 69 I HA 0.132 4.303 4.170 0.003 0.000 0.289 69 I C 0.518 176.770 176.117 0.225 0.000 1.019 69 I CA -0.558 60.790 61.300 0.081 0.000 1.351 69 I CB 0.831 38.861 38.000 0.049 0.000 1.412 69 I HN 0.332 nan 8.210 nan 0.000 0.513 70 W N 8.251 129.648 121.300 0.163 0.000 2.360 70 W HA 0.420 5.081 4.660 0.002 0.000 0.344 70 W C 0.527 177.094 176.519 0.079 0.000 1.025 70 W CA 0.409 57.873 57.345 0.199 0.000 1.480 70 W CB 0.310 29.880 29.460 0.183 0.000 1.350 70 W HN 0.904 nan 8.180 nan 0.000 0.382 71 G N 3.532 112.188 108.800 -0.239 0.000 2.509 71 G HA2 -0.324 3.637 3.960 0.003 0.000 0.259 71 G HA3 -0.324 3.637 3.960 0.003 0.000 0.259 71 G C -1.637 173.214 174.900 -0.081 0.000 1.169 71 G CA 0.001 44.959 45.100 -0.238 0.000 0.953 71 G HN 0.558 nan 8.290 nan 0.000 0.563 72 L N 2.863 124.052 121.223 -0.057 0.000 2.362 72 L HA 0.656 4.998 4.340 0.003 0.000 0.271 72 L C -1.654 175.186 176.870 -0.050 0.000 1.002 72 L CA -1.670 53.159 54.840 -0.018 0.000 0.818 72 L CB 1.690 43.763 42.059 0.023 0.000 1.298 72 L HN 0.603 nan 8.230 nan 0.000 0.420 73 P HA 0.019 nan 4.420 nan 0.000 0.262 73 P C -0.923 176.102 177.300 -0.459 0.000 1.182 73 P CA -0.256 62.636 63.100 -0.347 0.000 0.761 73 P CB 0.331 31.695 31.700 -0.559 0.000 0.795 74 L N 3.937 124.981 121.223 -0.297 0.000 2.385 74 L HA 0.139 4.480 4.340 0.003 0.000 0.281 74 L C 1.479 178.190 176.870 -0.265 0.000 1.106 74 L CA 0.453 55.200 54.840 -0.155 0.000 0.856 74 L CB -0.649 41.389 42.059 -0.035 0.000 1.186 74 L HN 0.300 nan 8.230 nan 0.000 0.453 75 F N 0.173 120.142 119.950 0.031 0.000 2.148 75 F HA 0.050 4.578 4.527 0.002 0.000 0.285 75 F C 1.075 176.897 175.800 0.036 0.000 1.092 75 F CA 0.722 58.741 58.000 0.032 0.000 1.218 75 F CB 0.184 39.195 39.000 0.018 0.000 1.059 75 F HN 0.413 nan 8.300 nan 0.000 0.490 76 D N 1.347 121.882 120.400 0.225 0.000 2.467 76 D HA 0.289 4.931 4.640 0.003 0.000 0.220 76 D C -0.890 175.466 176.300 0.093 0.000 1.103 76 D CA 0.199 54.279 54.000 0.135 0.000 0.886 76 D CB 1.741 42.605 40.800 0.106 0.000 1.025 76 D HN -0.170 nan 8.370 nan 0.000 0.514 77 V N 2.186 122.144 119.914 0.074 0.000 2.394 77 V HA 0.192 4.314 4.120 0.003 0.000 0.282 77 V C 1.147 177.271 176.094 0.050 0.000 1.031 77 V CA -0.310 62.025 62.300 0.059 0.000 0.881 77 V CB 1.690 33.545 31.823 0.053 0.000 0.982 77 V HN 0.490 nan 8.190 nan 0.000 0.451 78 T N 1.541 116.122 114.554 0.045 0.000 3.038 78 T HA 0.081 4.433 4.350 0.003 0.000 0.244 78 T C 0.318 175.040 174.700 0.037 0.000 1.016 78 T CA 0.212 62.334 62.100 0.037 0.000 1.098 78 T CB 0.131 69.018 68.868 0.031 0.000 0.954 78 T HN 0.689 nan 8.240 nan 0.000 0.469 79 D N 2.433 122.857 120.400 0.039 0.000 2.349 79 D HA 0.281 4.923 4.640 0.003 0.000 0.232 79 D C -1.510 174.822 176.300 0.053 0.000 1.071 79 D CA -2.598 51.426 54.000 0.040 0.000 0.832 79 D CB 1.781 42.599 40.800 0.030 0.000 1.086 79 D HN -0.080 nan 8.370 nan 0.000 0.504 80 P HA -0.211 nan 4.420 nan 0.000 0.217 80 P C 1.061 178.410 177.300 0.082 0.000 1.148 80 P CA 0.919 64.062 63.100 0.072 0.000 0.828 80 P CB 0.172 31.914 31.700 0.070 0.000 0.783 81 A N 0.512 123.375 122.820 0.072 0.000 2.024 81 A HA -0.065 4.256 4.320 0.003 0.000 0.220 81 A C 2.491 180.147 177.584 0.120 0.000 1.164 81 A CA 1.978 54.067 52.037 0.085 0.000 0.643 81 A CB -1.365 17.669 19.000 0.057 0.000 0.806 81 A HN 0.263 nan 8.150 nan 0.000 0.451 82 A N -0.534 122.347 122.820 0.101 0.000 1.902 82 A HA 0.011 4.333 4.320 0.003 0.000 0.217 82 A C 2.207 179.904 177.584 0.189 0.000 1.181 82 A CA 1.800 53.915 52.037 0.130 0.000 0.623 82 A CB -0.802 18.250 19.000 0.087 0.000 0.818 82 A HN 0.399 nan 8.150 nan 0.000 0.443 83 V N 0.034 120.031 119.914 0.139 0.000 2.379 83 V HA -0.170 3.951 4.120 0.003 0.000 0.245 83 V C 2.477 178.647 176.094 0.126 0.000 1.044 83 V CA 1.326 63.702 62.300 0.126 0.000 1.036 83 V CB -0.732 31.151 31.823 0.100 0.000 0.664 83 V HN 0.457 nan 8.190 nan 0.000 0.453 84 L N -0.679 120.621 121.223 0.128 0.000 2.042 84 L HA -0.201 4.140 4.340 0.003 0.000 0.210 84 L C 2.348 179.288 176.870 0.116 0.000 1.076 84 L CA 2.202 57.107 54.840 0.108 0.000 0.749 84 L CB -1.342 40.781 42.059 0.108 0.000 0.893 84 L HN 0.408 nan 8.230 nan 0.000 0.432 85 F N 1.196 121.169 119.950 0.038 0.000 2.095 85 F HA -0.227 4.302 4.527 0.002 0.000 0.298 85 F C 2.527 178.360 175.800 0.056 0.000 1.104 85 F CA 1.647 59.672 58.000 0.042 0.000 1.232 85 F CB -0.056 38.973 39.000 0.050 0.000 0.987 85 F HN 0.119 nan 8.300 nan 0.000 0.475 86 E N 0.482 120.729 120.200 0.079 0.000 2.150 86 E HA -0.150 4.202 4.350 0.003 0.000 0.193 86 E C 2.468 179.002 176.600 -0.110 0.000 0.985 86 E CA 1.298 57.728 56.400 0.050 0.000 0.814 86 E CB -0.467 29.377 29.700 0.240 0.000 0.752 86 E HN 0.513 nan 8.360 nan 0.000 0.466 87 I N 1.136 121.646 120.570 -0.099 0.000 2.179 87 I HA -0.298 3.874 4.170 0.003 0.000 0.242 87 I C 1.874 177.841 176.117 -0.251 0.000 1.088 87 I CA 1.192 62.392 61.300 -0.168 0.000 1.357 87 I CB -0.316 37.643 38.000 -0.068 0.000 1.051 87 I HN 0.090 nan 8.210 nan 0.000 0.409 88 N N 0.526 119.098 118.700 -0.214 0.000 2.244 88 N HA -0.112 4.630 4.740 0.003 0.000 0.183 88 N C 1.930 177.240 175.510 -0.334 0.000 1.016 88 N CA 1.032 53.943 53.050 -0.232 0.000 0.866 88 N CB -0.130 38.259 38.487 -0.162 0.000 0.980 88 N HN 0.327 nan 8.380 nan 0.000 0.430 89 A N 0.248 122.805 122.820 -0.438 0.000 1.902 89 A HA -0.178 4.143 4.320 0.003 0.000 0.217 89 A C 2.466 179.718 177.584 -0.554 0.000 1.181 89 A CA 1.056 52.855 52.037 -0.398 0.000 0.623 89 A CB -1.161 17.668 19.000 -0.285 0.000 0.818 89 A HN 0.532 nan 8.150 nan 0.000 0.443 90 C N -0.455 118.273 119.300 -0.954 0.000 2.432 90 C HA -0.068 4.393 4.460 0.003 0.000 0.277 90 C C 2.883 177.364 174.990 -0.849 0.000 1.249 90 C CA 1.266 59.341 59.018 -1.572 0.000 1.725 90 C CB -1.320 25.497 27.740 -1.539 0.000 2.028 90 C HN 0.649 nan 8.230 nan 0.000 0.477 91 R N 0.316 120.502 120.500 -0.523 0.000 2.105 91 R HA -0.132 4.209 4.340 0.003 0.000 0.239 91 R C 2.492 178.627 176.300 -0.275 0.000 1.135 91 R CA 1.345 57.248 56.100 -0.329 0.000 0.967 91 R CB -0.335 29.832 30.300 -0.222 0.000 0.861 91 R HN 0.479 nan 8.270 nan 0.000 0.442 92 K N 0.551 120.784 120.400 -0.278 0.000 2.057 92 K HA -0.041 4.280 4.320 0.003 0.000 0.206 92 K C 1.835 178.320 176.600 -0.191 0.000 1.050 92 K CA 1.531 57.703 56.287 -0.191 0.000 0.935 92 K CB -0.018 32.383 32.500 -0.164 0.000 0.715 92 K HN 0.169 nan 8.250 nan 0.000 0.439 93 A N 0.797 123.450 122.820 -0.277 0.000 2.072 93 A HA 0.019 4.340 4.320 0.003 0.000 0.216 93 A C 0.882 178.285 177.584 -0.302 0.000 1.156 93 A CA 0.599 52.500 52.037 -0.226 0.000 0.701 93 A CB 0.161 19.072 19.000 -0.149 0.000 0.816 93 A HN 0.093 nan 8.150 nan 0.000 0.458 94 R N -0.004 120.237 120.500 -0.431 0.000 2.738 94 R HA 0.316 4.658 4.340 0.003 0.000 0.280 94 R C 0.295 176.524 176.300 -0.119 0.000 1.456 94 R CA 0.189 56.021 56.100 -0.446 0.000 1.612 94 R CB -0.259 29.419 30.300 -1.036 0.000 1.286 94 R HN 0.343 nan 8.270 nan 0.000 0.660 95 S N 1.381 117.059 115.700 -0.037 0.000 2.399 95 S HA -0.127 4.344 4.470 0.003 0.000 0.231 95 S C 1.171 175.771 174.600 0.000 0.000 1.022 95 S CA 1.184 59.364 58.200 -0.033 0.000 0.983 95 S CB -0.053 63.126 63.200 -0.035 0.000 0.803 95 S HN 0.536 nan 8.310 nan 0.000 0.480 96 N N 0.372 119.134 118.700 0.103 0.000 2.671 96 N HA 0.303 5.045 4.740 0.003 0.000 0.303 96 N C -1.035 174.395 175.510 -0.134 0.000 1.351 96 N CA -0.243 52.789 53.050 -0.030 0.000 0.991 96 N CB -0.353 38.141 38.487 0.013 0.000 1.307 96 N HN 0.153 nan 8.380 nan 0.000 0.512 97 F N -0.252 119.562 119.950 -0.227 0.000 2.620 97 F HA 0.433 4.961 4.527 0.002 0.000 0.320 97 F C -0.369 175.265 175.800 -0.277 0.000 1.069 97 F CA -1.133 56.767 58.000 -0.167 0.000 0.953 97 F CB 1.147 40.137 39.000 -0.017 0.000 1.322 97 F HN -0.132 nan 8.300 nan 0.000 0.479 98 Y N 2.403 122.722 120.300 0.031 0.000 2.316 98 Y HA 0.568 5.120 4.550 0.003 0.000 0.331 98 Y C -0.059 176.012 175.900 0.284 0.000 1.083 98 Y CA -0.098 58.035 58.100 0.054 0.000 1.206 98 Y CB 0.748 39.156 38.460 -0.087 0.000 1.195 98 Y HN 0.186 nan 8.280 nan 0.000 0.497 99 I N 4.871 125.677 120.570 0.394 0.000 2.509 99 I HA 0.447 4.619 4.170 0.003 0.000 0.293 99 I C -0.917 175.369 176.117 0.282 0.000 1.020 99 I CA -1.047 60.463 61.300 0.350 0.000 1.088 99 I CB 2.123 40.175 38.000 0.087 0.000 1.267 99 I HN 0.510 nan 8.210 nan 0.000 0.430 100 K N 4.494 124.996 120.400 0.169 0.000 2.435 100 K HA 0.811 5.133 4.320 0.003 0.000 0.251 100 K C -1.798 174.665 176.600 -0.228 0.000 0.954 100 K CA -0.821 55.404 56.287 -0.102 0.000 0.820 100 K CB 2.605 34.924 32.500 -0.301 0.000 1.292 100 K HN 0.293 nan 8.250 nan 0.000 0.436 101 V N 1.955 121.578 119.914 -0.485 0.000 2.459 101 V HA 0.404 4.526 4.120 0.003 0.000 0.295 101 V C -0.725 175.129 176.094 -0.401 0.000 1.029 101 V CA -0.805 61.211 62.300 -0.474 0.000 0.874 101 V CB 1.652 33.046 31.823 -0.714 0.000 0.985 101 V HN 0.603 nan 8.190 nan 0.000 0.438 102 V N 3.060 122.862 119.914 -0.187 0.000 2.604 102 V HA 0.831 4.953 4.120 0.003 0.000 0.305 102 V C 0.443 176.541 176.094 0.007 0.000 1.043 102 V CA -0.336 61.914 62.300 -0.084 0.000 0.888 102 V CB 2.136 33.911 31.823 -0.079 0.000 0.995 102 V HN 0.979 nan 8.190 nan 0.000 0.429 103 G N 2.868 111.712 108.800 0.073 0.000 2.557 103 G HA2 0.630 4.591 3.960 0.003 0.000 0.310 103 G HA3 0.630 4.591 3.960 0.003 0.000 0.310 103 G C -1.545 173.437 174.900 0.137 0.000 1.328 103 G CA -0.350 44.815 45.100 0.108 0.000 0.945 103 G HN 0.455 nan 8.290 nan 0.000 0.494 104 F N 2.598 122.544 119.950 -0.007 0.000 2.450 104 F HA 0.722 5.250 4.527 0.002 0.000 0.332 104 F C 0.185 176.001 175.800 0.027 0.000 1.093 104 F CA -0.806 57.200 58.000 0.010 0.000 1.003 104 F CB 2.515 41.522 39.000 0.012 0.000 1.151 104 F HN 0.401 nan 8.300 nan 0.000 0.474 105 S N 3.112 118.565 115.700 -0.412 0.000 2.498 105 S HA 0.407 4.878 4.470 0.003 0.000 0.317 105 S C -0.828 173.598 174.600 -0.290 0.000 1.090 105 S CA -0.665 57.411 58.200 -0.207 0.000 1.089 105 S CB 0.700 63.790 63.200 -0.183 0.000 0.997 105 S HN 0.613 nan 8.310 nan 0.000 0.470 106 S N 4.424 120.159 115.700 0.058 0.000 3.919 106 S HA 0.224 4.695 4.470 0.003 0.000 0.245 106 S C 1.757 176.383 174.600 0.044 0.000 1.344 106 S CA -0.127 58.164 58.200 0.152 0.000 0.896 106 S CB -0.155 63.195 63.200 0.249 0.000 1.557 106 S HN 1.074 nan 8.310 nan 0.000 0.468 107 G N 2.341 111.129 108.800 -0.021 0.000 5.415 107 G HA2 -0.348 3.614 3.960 0.003 0.000 0.225 107 G HA3 -0.348 3.614 3.960 0.003 0.000 0.225 107 G C 0.821 175.696 174.900 -0.041 0.000 1.015 107 G CA 1.790 46.876 45.100 -0.024 0.000 0.544 107 G HN 0.618 nan 8.290 nan 0.000 0.911 108 I N -1.078 119.453 120.570 -0.065 0.000 3.325 108 I HA 0.211 4.383 4.170 0.003 0.000 0.237 108 I C 1.291 177.319 176.117 -0.148 0.000 1.068 108 I CA 0.455 61.689 61.300 -0.109 0.000 1.511 108 I CB -0.499 37.417 38.000 -0.140 0.000 1.409 108 I HN 0.196 nan 8.210 nan 0.000 0.464 109 E N 1.155 121.232 120.200 -0.205 0.000 2.199 109 E HA -0.205 4.146 4.350 0.003 0.000 0.208 109 E C -0.193 176.172 176.600 -0.393 0.000 1.310 109 E CA 0.490 56.749 56.400 -0.235 0.000 0.709 109 E CB -1.028 28.683 29.700 0.018 0.000 1.127 109 E HN 0.347 nan 8.360 nan 0.000 0.354 110 S N -1.444 113.766 115.700 -0.817 0.000 2.672 110 S HA 0.413 4.884 4.470 0.003 0.000 0.271 110 S C -0.652 173.579 174.600 -0.616 0.000 1.171 110 S CA -0.506 57.376 58.200 -0.529 0.000 0.817 110 S CB 1.918 65.007 63.200 -0.186 0.000 1.150 110 S HN 0.077 nan 8.310 nan 0.000 0.478 111 T N 2.461 116.924 114.554 -0.151 0.000 2.851 111 T HA 0.364 4.716 4.350 0.003 0.000 0.298 111 T C 1.108 175.764 174.700 -0.074 0.000 0.977 111 T CA 0.106 62.185 62.100 -0.034 0.000 1.126 111 T CB 0.014 68.905 68.868 0.038 0.000 0.916 111 T HN 0.576 nan 8.240 nan 0.000 0.529 112 I N 0.867 121.412 120.570 -0.041 0.000 4.154 112 I HA 0.595 4.766 4.170 0.003 0.000 0.334 112 I C 0.121 176.268 176.117 0.050 0.000 1.371 112 I CA -0.122 61.171 61.300 -0.012 0.000 1.110 112 I CB 0.468 38.461 38.000 -0.010 0.000 1.085 112 I HN 0.427 nan 8.210 nan 0.000 0.398 113 I N 0.179 120.795 120.570 0.076 0.000 2.787 113 I HA 0.540 4.711 4.170 0.003 0.000 0.294 113 I C -1.645 174.537 176.117 0.109 0.000 1.365 113 I CA -0.355 61.019 61.300 0.123 0.000 1.029 113 I CB 2.328 40.495 38.000 0.278 0.000 1.313 113 I HN -0.000 nan 8.210 nan 0.000 0.431 114 S N 6.831 122.585 115.700 0.090 0.000 2.689 114 S HA 0.724 5.196 4.470 0.003 0.000 0.274 114 S C -1.465 173.177 174.600 0.070 0.000 1.176 114 S CA -0.461 57.730 58.200 -0.015 0.000 1.014 114 S CB 0.726 63.854 63.200 -0.120 0.000 1.071 114 S HN 0.516 nan 8.310 nan 0.000 0.478 115 F N 3.144 123.072 119.950 -0.037 0.000 2.601 115 F HA 0.718 5.247 4.527 0.002 0.000 0.309 115 F C -0.953 174.893 175.800 0.076 0.000 1.089 115 F CA -1.446 56.570 58.000 0.027 0.000 0.940 115 F CB 0.647 39.748 39.000 0.167 0.000 1.273 115 F HN 0.212 nan 8.300 nan 0.000 0.450 116 I N 3.614 124.333 120.570 0.247 0.000 2.471 116 I HA 0.146 4.318 4.170 0.003 0.000 0.286 116 I C 1.016 177.271 176.117 0.230 0.000 1.079 116 I CA -0.384 61.043 61.300 0.211 0.000 1.398 116 I CB 1.270 39.438 38.000 0.281 0.000 1.403 116 I HN 0.837 nan 8.210 nan 0.000 0.530 117 V N 2.403 122.392 119.914 0.126 0.000 3.528 117 V HA 0.409 4.531 4.120 0.003 0.000 0.294 117 V C 0.429 176.556 176.094 0.055 0.000 1.404 117 V CA -0.135 62.231 62.300 0.109 0.000 1.065 117 V CB -0.040 31.808 31.823 0.041 0.000 0.904 117 V HN 0.866 nan 8.190 nan 0.000 0.435 118 N N 1.069 119.799 118.700 0.051 0.000 2.516 118 N HA 0.438 5.179 4.740 0.003 0.000 0.268 118 N C -1.673 173.770 175.510 -0.112 0.000 1.096 118 N CA -0.436 52.595 53.050 -0.033 0.000 0.954 118 N CB 2.730 41.178 38.487 -0.065 0.000 1.676 118 N HN 0.334 nan 8.380 nan 0.000 0.490 119 R N 1.969 122.326 120.500 -0.239 0.000 2.686 119 R HA 0.520 4.862 4.340 0.003 0.000 0.283 119 R C -2.315 173.680 176.300 -0.508 0.000 0.978 119 R CA -1.428 54.345 56.100 -0.545 0.000 0.897 119 R CB 2.318 32.439 30.300 -0.299 0.000 1.192 119 R HN 0.432 nan 8.270 nan 0.000 0.457 120 P HA 0.004 nan 4.420 nan 0.000 0.270 120 P C -0.302 176.846 177.300 -0.254 0.000 1.223 120 P CA -0.144 62.669 63.100 -0.478 0.000 0.785 120 P CB 0.906 32.144 31.700 -0.770 0.000 0.923 121 K N -0.500 119.837 120.400 -0.105 0.000 2.211 121 K HA -0.128 4.193 4.320 0.003 0.000 0.204 121 K C 1.103 177.750 176.600 0.079 0.000 1.047 121 K CA 1.234 57.513 56.287 -0.014 0.000 0.935 121 K CB -0.150 32.358 32.500 0.014 0.000 0.728 121 K HN 0.595 nan 8.250 nan 0.000 0.452 122 H N -0.064 119.003 119.070 -0.005 0.000 2.966 122 H HA 0.152 4.710 4.556 0.003 0.000 0.347 122 H C -1.785 173.617 175.328 0.123 0.000 1.048 122 H CA -0.535 55.538 56.048 0.042 0.000 1.295 122 H CB 1.952 31.740 29.762 0.044 0.000 1.744 122 H HN -0.138 nan 8.280 nan 0.000 0.513 123 E N 6.117 126.101 120.200 -0.360 0.000 2.081 123 E HA 0.307 4.658 4.350 0.003 0.000 0.276 123 E C -2.045 174.332 176.600 -0.371 0.000 0.950 123 E CA -2.405 53.895 56.400 -0.166 0.000 0.776 123 E CB 1.711 31.418 29.700 0.011 0.000 1.094 123 E HN 0.443 nan 8.360 nan 0.000 0.402 124 P HA 0.050 nan 4.420 nan 0.000 0.215 124 P C 0.071 177.402 177.300 0.051 0.000 1.153 124 P CA 1.461 64.521 63.100 -0.067 0.000 0.853 124 P CB 0.134 31.856 31.700 0.036 0.000 0.788 125 G N -2.415 106.387 108.800 0.002 0.000 2.384 125 G HA2 -0.017 3.945 3.960 0.003 0.000 0.204 125 G HA3 -0.017 3.945 3.960 0.003 0.000 0.204 125 G C -1.317 173.462 174.900 -0.202 0.000 1.237 125 G CA -0.919 44.193 45.100 0.019 0.000 1.060 125 G HN 0.057 nan 8.290 nan 0.000 0.514 126 F N 0.637 120.641 119.950 0.091 0.000 2.577 126 F HA 0.678 5.207 4.527 0.003 0.000 0.318 126 F C 0.235 175.864 175.800 -0.285 0.000 1.065 126 F CA -0.902 56.996 58.000 -0.171 0.000 0.929 126 F CB 2.300 41.237 39.000 -0.105 0.000 1.237 126 F HN 0.580 nan 8.300 nan 0.000 0.468 127 N N 1.642 120.130 118.700 -0.354 0.000 2.473 127 N HA 0.488 5.230 4.740 0.003 0.000 0.291 127 N C -1.803 173.758 175.510 0.085 0.000 1.083 127 N CA -0.398 52.547 53.050 -0.176 0.000 0.951 127 N CB 1.460 39.807 38.487 -0.233 0.000 1.164 127 N HN 0.607 nan 8.380 nan 0.000 0.480 128 L N 3.696 125.001 121.223 0.136 0.000 2.319 128 L HA 0.536 4.878 4.340 0.003 0.000 0.281 128 L C -1.046 175.921 176.870 0.161 0.000 1.005 128 L CA -0.351 54.583 54.840 0.158 0.000 0.828 128 L CB 0.957 43.108 42.059 0.153 0.000 1.227 128 L HN 0.490 nan 8.230 nan 0.000 0.415 129 M N 5.236 124.932 119.600 0.161 0.000 2.238 129 M HA 0.466 4.947 4.480 0.003 0.000 0.350 129 M C -0.474 175.867 176.300 0.068 0.000 1.138 129 M CA -0.188 55.175 55.300 0.106 0.000 1.040 129 M CB 1.453 34.106 32.600 0.088 0.000 1.639 129 M HN 0.493 nan 8.290 nan 0.000 0.451 130 R N 2.094 122.588 120.500 -0.010 0.000 2.352 130 R HA 0.300 4.641 4.340 0.003 0.000 0.304 130 R C -0.485 175.728 176.300 -0.146 0.000 1.104 130 R CA -0.377 55.626 56.100 -0.162 0.000 0.991 130 R CB 1.659 31.898 30.300 -0.100 0.000 1.140 130 R HN 0.630 nan 8.270 nan 0.000 0.540 131 Q N 2.743 122.440 119.800 -0.172 0.000 2.274 131 Q HA 0.118 4.459 4.340 0.003 0.000 0.256 131 Q C -0.704 175.217 176.000 -0.131 0.000 0.927 131 Q CA -0.306 55.430 55.803 -0.112 0.000 0.939 131 Q CB 1.092 29.783 28.738 -0.079 0.000 1.201 131 Q HN 0.433 nan 8.270 nan 0.000 0.426 132 E N 3.426 123.573 120.200 -0.088 0.000 2.290 132 E HA 0.040 4.392 4.350 0.003 0.000 0.277 132 E C -0.904 175.661 176.600 -0.059 0.000 1.035 132 E CA 0.037 56.392 56.400 -0.076 0.000 0.873 132 E CB 1.144 30.814 29.700 -0.050 0.000 1.029 132 E HN 0.598 nan 8.360 nan 0.000 0.419 133 D N 1.739 122.105 120.400 -0.057 0.000 2.574 133 D HA 0.165 4.806 4.640 0.003 0.000 0.210 133 D C -0.710 175.575 176.300 -0.026 0.000 1.277 133 D CA -0.504 53.473 54.000 -0.039 0.000 1.121 133 D CB 0.777 41.553 40.800 -0.041 0.000 1.192 133 D HN 0.087 nan 8.370 nan 0.000 0.602 134 K N 0.470 120.859 120.400 -0.018 0.000 2.350 134 K HA 0.292 4.614 4.320 0.003 0.000 0.279 134 K C 0.491 177.086 176.600 -0.010 0.000 1.027 134 K CA 0.038 56.318 56.287 -0.011 0.000 0.969 134 K CB 0.978 33.474 32.500 -0.006 0.000 0.954 134 K HN 0.417 nan 8.250 nan 0.000 0.474 135 S N 1.834 117.530 115.700 -0.007 0.000 4.150 135 S HA -0.251 4.220 4.470 0.003 0.000 0.541 135 S C 0.895 175.491 174.600 -0.007 0.000 1.860 135 S CA 1.404 59.601 58.200 -0.005 0.000 4.226 135 S CB -0.591 62.608 63.200 -0.001 0.000 0.445 135 S HN 0.731 nan 8.310 nan 0.000 0.470 136 R N 1.766 122.264 120.500 -0.003 0.000 2.468 136 R HA 0.447 4.789 4.340 0.003 0.000 0.280 136 R C -0.104 176.193 176.300 -0.005 0.000 0.963 136 R CA 0.020 56.118 56.100 -0.002 0.000 1.083 136 R CB -0.168 30.137 30.300 0.008 0.000 1.200 136 R HN 0.404 nan 8.270 nan 0.000 0.541 137 S N 1.134 116.828 115.700 -0.010 0.000 2.549 137 S HA 0.398 4.870 4.470 0.003 0.000 0.279 137 S C 0.484 175.047 174.600 -0.062 0.000 1.321 137 S CA -0.108 58.084 58.200 -0.013 0.000 1.054 137 S CB 1.086 64.283 63.200 -0.005 0.000 0.899 137 S HN 0.088 nan 8.310 nan 0.000 0.497 138 I N 2.598 123.101 120.570 -0.111 0.000 2.646 138 I HA 0.405 4.577 4.170 0.003 0.000 0.299 138 I C -0.294 175.626 176.117 -0.328 0.000 1.036 138 I CA -0.926 60.195 61.300 -0.298 0.000 1.074 138 I CB 1.685 39.367 38.000 -0.530 0.000 1.258 138 I HN 0.254 nan 8.210 nan 0.000 0.430 139 K N 5.211 125.430 120.400 -0.302 0.000 2.235 139 K HA 0.468 4.790 4.320 0.003 0.000 0.266 139 K C -1.419 175.047 176.600 -0.223 0.000 0.980 139 K CA -0.567 55.630 56.287 -0.151 0.000 0.849 139 K CB 1.695 34.159 32.500 -0.060 0.000 1.098 139 K HN 0.345 nan 8.250 nan 0.000 0.445 140 Y N 0.132 120.445 120.300 0.021 0.000 2.387 140 Y HA 0.316 4.867 4.550 0.002 0.000 0.336 140 Y C 0.565 176.490 175.900 0.041 0.000 1.067 140 Y CA -0.494 57.622 58.100 0.027 0.000 1.114 140 Y CB 2.060 40.530 38.460 0.017 0.000 1.208 140 Y HN 0.325 nan 8.280 nan 0.000 0.458 141 T N 4.530 119.214 114.554 0.218 0.000 2.840 141 T HA 0.549 4.900 4.350 0.003 0.000 0.287 141 T C -0.560 174.262 174.700 0.205 0.000 0.991 141 T CA -0.540 61.669 62.100 0.181 0.000 0.964 141 T CB 0.534 69.478 68.868 0.126 0.000 0.954 141 T HN 0.372 nan 8.240 nan 0.000 0.438 142 I N 3.437 124.148 120.570 0.235 0.000 2.377 142 I HA 0.404 4.576 4.170 0.003 0.000 0.293 142 I C -0.107 176.238 176.117 0.381 0.000 0.987 142 I CA -0.724 60.699 61.300 0.205 0.000 1.185 142 I CB 1.092 39.070 38.000 -0.037 0.000 1.341 142 I HN 0.538 nan 8.210 nan 0.000 0.455 143 H N 4.943 124.134 119.070 0.201 0.000 2.877 143 H HA 0.303 4.861 4.556 0.002 0.000 0.347 143 H C -0.968 174.316 175.328 -0.074 0.000 1.042 143 H CA -0.641 55.448 56.048 0.067 0.000 1.276 143 H CB 2.084 31.737 29.762 -0.181 0.000 1.681 143 H HN 0.652 nan 8.280 nan 0.000 0.521 144 S N 3.935 119.437 115.700 -0.331 0.000 2.549 144 S HA 0.008 4.479 4.470 0.003 0.000 0.283 144 S C 1.038 175.403 174.600 -0.392 0.000 1.320 144 S CA -0.532 57.306 58.200 -0.604 0.000 1.058 144 S CB 0.585 63.374 63.200 -0.685 0.000 0.882 144 S HN 0.530 nan 8.310 nan 0.000 0.498 145 Y N 1.257 121.485 120.300 -0.120 0.000 2.165 145 Y HA -0.112 4.440 4.550 0.003 0.000 0.286 145 Y C 2.523 178.436 175.900 0.021 0.000 1.155 145 Y CA 1.572 59.745 58.100 0.122 0.000 1.164 145 Y CB -0.381 38.121 38.460 0.070 0.000 0.978 145 Y HN 0.642 nan 8.280 nan 0.000 0.513 146 E N -0.408 119.757 120.200 -0.058 0.000 2.204 146 E HA -0.119 4.232 4.350 0.003 0.000 0.195 146 E C 1.781 178.262 176.600 -0.199 0.000 0.990 146 E CA 1.141 57.392 56.400 -0.247 0.000 0.821 146 E CB -0.356 28.930 29.700 -0.691 0.000 0.750 146 E HN 0.304 nan 8.360 nan 0.000 0.477 147 S N 0.512 116.074 115.700 -0.230 0.000 2.786 147 S HA 0.003 4.475 4.470 0.003 0.000 0.223 147 S C 0.723 175.291 174.600 -0.054 0.000 0.956 147 S CA -0.061 58.017 58.200 -0.202 0.000 0.961 147 S CB -0.234 62.722 63.200 -0.407 0.000 0.784 147 S HN 0.261 nan 8.310 nan 0.000 0.519 148 Y N 1.654 122.018 120.300 0.106 0.000 2.462 148 Y HA 0.286 4.838 4.550 0.003 0.000 0.261 148 Y C 0.826 176.739 175.900 0.021 0.000 1.146 148 Y CA -0.190 57.958 58.100 0.081 0.000 1.283 148 Y CB 0.147 38.655 38.460 0.080 0.000 1.090 148 Y HN 0.082 nan 8.280 nan 0.000 0.526 149 K N 1.624 122.087 120.400 0.104 0.000 2.123 149 K HA 0.284 4.605 4.320 0.003 0.000 0.259 149 K C -2.594 174.008 176.600 0.004 0.000 0.960 149 K CA -2.112 54.194 56.287 0.033 0.000 0.872 149 K CB 0.591 33.075 32.500 -0.027 0.000 1.079 149 K HN -0.187 nan 8.250 nan 0.000 0.440 150 P HA -0.083 nan 4.420 nan 0.000 0.267 150 P C 0.221 177.512 177.300 -0.015 0.000 1.200 150 P CA 0.315 63.418 63.100 0.005 0.000 0.772 150 P CB 0.740 32.449 31.700 0.015 0.000 0.855 151 E N 1.519 121.718 120.200 -0.003 0.000 2.136 151 E HA -0.271 4.080 4.350 0.003 0.000 0.202 151 E C 1.310 177.914 176.600 0.008 0.000 1.019 151 E CA 1.928 58.328 56.400 0.001 0.000 0.819 151 E CB -0.100 29.631 29.700 0.051 0.000 0.739 151 E HN 0.569 nan 8.360 nan 0.000 0.458 152 D N -0.623 119.799 120.400 0.036 0.000 2.371 152 D HA -0.154 4.487 4.640 0.003 0.000 0.221 152 D C 0.729 177.040 176.300 0.018 0.000 0.986 152 D CA 0.737 54.767 54.000 0.051 0.000 0.899 152 D CB -0.047 40.788 40.800 0.058 0.000 0.902 152 D HN 0.312 nan 8.370 nan 0.000 0.530 153 E N -0.189 120.002 120.200 -0.016 0.000 2.603 153 E HA 0.169 4.520 4.350 0.003 0.000 0.211 153 E C -0.094 176.457 176.600 -0.082 0.000 0.995 153 E CA -0.350 56.031 56.400 -0.031 0.000 0.990 153 E CB 0.767 30.454 29.700 -0.021 0.000 1.036 153 E HN 0.135 nan 8.360 nan 0.000 0.475 154 R N 0.856 121.278 120.500 -0.131 0.000 2.297 154 R HA 0.353 4.694 4.340 0.003 0.000 0.308 154 R C -0.831 175.369 176.300 -0.167 0.000 1.029 154 R CA -0.482 55.453 56.100 -0.275 0.000 0.929 154 R CB 0.446 30.529 30.300 -0.362 0.000 1.046 154 R HN -0.038 nan 8.270 nan 0.000 0.461 155 Y N 0.000 120.239 120.300 -0.101 0.000 2.660 155 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 155 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 155 Y CB 0.000 38.365 38.460 -0.159 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758