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 5pnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQATKSVLF VCLGNICRSP IAEAVFRKLV TDQNISENWR VDSAATSGYE DATA SEQUENCE IGNPPDYRGQ SCMKRHGIPM SHVARQITKE DFATFDYILC MDESNLRDLN DATA SEQUENCE RKSNQVKTCK AKIELLGSYD PQKQLIIEDP YYGNDSDFET VYQQCVRCCR DATA SEQUENCE AFLEKAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 E N -0.638 119.556 120.200 -0.010 0.000 2.388 2 E HA 0.677 4.980 4.350 -0.079 0.000 0.280 2 E C -1.233 175.351 176.600 -0.027 0.000 1.019 2 E CA -0.070 56.319 56.400 -0.018 0.000 0.806 2 E CB 1.756 31.445 29.700 -0.019 0.000 1.246 2 E HN 1.060 nan 8.360 nan 0.000 0.443 3 Q N 0.833 120.609 119.800 -0.041 0.000 2.829 3 Q HA 0.759 5.052 4.340 -0.079 0.000 0.296 3 Q C -1.843 174.101 176.000 -0.093 0.000 0.893 3 Q CA -0.048 55.718 55.803 -0.061 0.000 0.772 3 Q CB 1.549 30.253 28.738 -0.057 0.000 1.489 3 Q HN 0.698 nan 8.270 nan 0.000 0.420 4 A N 0.963 123.706 122.820 -0.127 0.000 2.488 4 A HA 0.474 4.747 4.320 -0.079 0.000 0.249 4 A C -0.094 177.348 177.584 -0.237 0.000 1.083 4 A CA 0.687 52.623 52.037 -0.168 0.000 0.768 4 A CB 0.067 18.950 19.000 -0.196 0.000 1.017 4 A HN 0.520 nan 8.150 nan 0.000 0.496 5 T N 2.850 117.273 114.554 -0.218 0.000 2.727 5 T HA 0.442 4.744 4.350 -0.079 0.000 0.298 5 T C 0.050 174.544 174.700 -0.343 0.000 0.942 5 T CA -0.409 61.534 62.100 -0.262 0.000 0.997 5 T CB -0.508 68.272 68.868 -0.146 0.000 0.917 5 T HN 0.613 nan 8.240 nan 0.000 0.487 6 K N 2.848 122.877 120.400 -0.618 0.000 2.087 6 K HA 0.660 4.932 4.320 -0.079 0.000 0.255 6 K C -0.175 176.251 176.600 -0.291 0.000 0.988 6 K CA -0.710 55.204 56.287 -0.621 0.000 0.915 6 K CB 1.374 33.164 32.500 -1.183 0.000 1.043 6 K HN 0.621 nan 8.250 nan 0.000 0.457 7 S N -0.616 115.108 115.700 0.039 0.000 2.538 7 S HA 0.641 5.063 4.470 -0.079 0.000 0.288 7 S C -1.235 173.691 174.600 0.543 0.000 1.108 7 S CA -0.886 57.497 58.200 0.304 0.000 0.971 7 S CB 1.588 64.800 63.200 0.020 0.000 1.041 7 S HN 0.345 nan 8.310 nan 0.000 0.483 8 V N 3.621 123.827 119.914 0.486 0.000 2.638 8 V HA 0.772 4.844 4.120 -0.079 0.000 0.306 8 V C -1.634 174.243 176.094 -0.362 0.000 1.052 8 V CA -0.912 61.390 62.300 0.002 0.000 0.885 8 V CB 1.681 33.207 31.823 -0.495 0.000 0.999 8 V HN 1.009 nan 8.190 nan 0.000 0.424 9 L N 7.305 128.107 121.223 -0.702 0.000 2.319 9 L HA 0.692 4.984 4.340 -0.079 0.000 0.281 9 L C -1.193 175.224 176.870 -0.756 0.000 1.005 9 L CA 0.076 54.385 54.840 -0.885 0.000 0.828 9 L CB 1.295 42.545 42.059 -1.349 0.000 1.227 9 L HN 0.564 nan 8.230 nan 0.000 0.415 10 F N 4.705 124.450 119.950 -0.342 0.000 2.404 10 F HA 0.615 5.105 4.527 -0.062 0.000 0.345 10 F C 0.200 175.861 175.800 -0.232 0.000 1.110 10 F CA -0.410 57.419 58.000 -0.285 0.000 1.130 10 F CB 1.494 40.334 39.000 -0.267 0.000 1.129 10 F HN 0.136 nan 8.300 nan 0.000 0.500 11 V N 2.692 122.592 119.914 -0.023 0.000 2.735 11 V HA 0.660 4.732 4.120 -0.079 0.000 0.310 11 V C -0.325 175.761 176.094 -0.013 0.000 1.061 11 V CA -0.841 61.432 62.300 -0.045 0.000 0.913 11 V CB 1.786 33.561 31.823 -0.080 0.000 1.005 11 V HN 1.095 nan 8.190 nan 0.000 0.428 12 C N 3.156 122.450 119.300 -0.009 0.000 3.336 12 C HA 0.686 5.099 4.460 -0.079 0.000 0.352 12 C C 1.091 176.088 174.990 0.011 0.000 1.567 12 C CA -0.538 58.478 59.018 -0.002 0.000 1.328 12 C CB 0.962 28.695 27.740 -0.012 0.000 1.922 12 C HN 0.782 nan 8.230 nan 0.000 0.439 13 L N 1.826 123.057 121.223 0.013 0.000 2.027 13 L HA 0.282 4.575 4.340 -0.079 0.000 0.206 13 L C 1.982 178.884 176.870 0.053 0.000 1.074 13 L CA 3.007 57.868 54.840 0.034 0.000 0.745 13 L CB -0.937 41.135 42.059 0.022 0.000 0.898 13 L HN 1.039 nan 8.230 nan 0.000 0.433 14 G N -2.311 106.506 108.800 0.028 0.000 2.944 14 G HA2 -0.023 3.890 3.960 -0.079 0.000 0.220 14 G HA3 -0.023 3.890 3.960 -0.079 0.000 0.220 14 G C 0.595 175.530 174.900 0.058 0.000 1.100 14 G CA 0.337 45.465 45.100 0.048 0.000 0.780 14 G HN 0.564 nan 8.290 nan 0.000 0.539 15 N N -0.150 118.577 118.700 0.045 0.000 2.747 15 N HA -0.192 4.501 4.740 -0.079 0.000 0.249 15 N C 1.094 176.658 175.510 0.090 0.000 1.107 15 N CA 0.833 53.918 53.050 0.059 0.000 0.707 15 N CB -0.782 37.767 38.487 0.102 0.000 1.054 15 N HN 0.595 nan 8.380 nan 0.000 0.555 16 I N -5.533 115.083 120.570 0.077 0.000 4.530 16 I HA 0.246 4.369 4.170 -0.079 0.000 0.318 16 I C 1.658 177.859 176.117 0.140 0.000 1.257 16 I CA -0.262 61.106 61.300 0.114 0.000 1.301 16 I CB 0.158 38.228 38.000 0.117 0.000 1.297 16 I HN 0.089 nan 8.210 nan 0.000 0.451 17 C N 1.088 120.464 119.300 0.126 0.000 2.598 17 C HA 0.301 4.714 4.460 -0.079 0.000 0.291 17 C C 2.804 177.844 174.990 0.083 0.000 1.437 17 C CA 0.293 59.422 59.018 0.184 0.000 1.864 17 C CB -0.425 27.396 27.740 0.135 0.000 2.068 17 C HN 0.379 nan 8.230 nan 0.000 0.618 18 R N 2.018 122.518 120.500 -0.001 0.000 2.048 18 R HA -0.070 4.222 4.340 -0.079 0.000 0.224 18 R C 2.467 178.724 176.300 -0.072 0.000 1.163 18 R CA 1.809 57.882 56.100 -0.045 0.000 0.956 18 R CB -0.637 29.627 30.300 -0.062 0.000 0.849 18 R HN 0.627 nan 8.270 nan 0.000 0.435 19 S N 0.904 116.563 115.700 -0.068 0.000 2.399 19 S HA -0.017 4.405 4.470 -0.079 0.000 0.231 19 S C -1.043 173.455 174.600 -0.170 0.000 1.022 19 S CA 0.778 58.918 58.200 -0.101 0.000 0.983 19 S CB -1.058 62.115 63.200 -0.045 0.000 0.803 19 S HN 0.101 nan 8.310 nan 0.000 0.480 20 P HA 0.105 nan 4.420 nan 0.000 0.221 20 P C 1.390 178.613 177.300 -0.129 0.000 1.150 20 P CA 0.724 63.704 63.100 -0.201 0.000 0.800 20 P CB -0.103 31.536 31.700 -0.103 0.000 0.787 21 I N -0.696 119.819 120.570 -0.091 0.000 2.233 21 I HA -0.189 3.934 4.170 -0.079 0.000 0.243 21 I C 2.275 178.277 176.117 -0.191 0.000 1.093 21 I CA 1.308 62.571 61.300 -0.062 0.000 1.380 21 I CB -0.822 37.190 38.000 0.020 0.000 1.067 21 I HN -0.075 nan 8.210 nan 0.000 0.413 22 A N 0.470 123.085 122.820 -0.341 0.000 1.877 22 A HA -0.275 3.997 4.320 -0.079 0.000 0.216 22 A C 2.323 179.359 177.584 -0.913 0.000 1.186 22 A CA 1.968 53.592 52.037 -0.689 0.000 0.620 22 A CB -0.692 17.782 19.000 -0.876 0.000 0.822 22 A HN 0.495 nan 8.150 nan 0.000 0.443 23 E N -0.098 119.714 120.200 -0.646 0.000 2.058 23 E HA -0.166 4.137 4.350 -0.079 0.000 0.194 23 E C 2.162 178.717 176.600 -0.075 0.000 0.997 23 E CA 1.181 57.437 56.400 -0.240 0.000 0.801 23 E CB -0.270 29.410 29.700 -0.033 0.000 0.746 23 E HN 0.516 nan 8.360 nan 0.000 0.450 24 A N 0.552 123.320 122.820 -0.085 0.000 1.933 24 A HA -0.108 4.164 4.320 -0.079 0.000 0.218 24 A C 2.384 179.954 177.584 -0.023 0.000 1.175 24 A CA 1.275 53.303 52.037 -0.015 0.000 0.628 24 A CB -0.496 18.505 19.000 0.002 0.000 0.814 24 A HN 0.239 nan 8.150 nan 0.000 0.444 25 V N -1.548 118.316 119.914 -0.084 0.000 2.358 25 V HA -0.189 3.884 4.120 -0.079 0.000 0.246 25 V C 2.210 178.251 176.094 -0.088 0.000 1.047 25 V CA 1.984 64.224 62.300 -0.100 0.000 1.035 25 V CB -0.769 30.935 31.823 -0.199 0.000 0.658 25 V HN 0.637 nan 8.190 nan 0.000 0.452 26 F N 1.014 120.826 119.950 -0.230 0.000 2.113 26 F HA -0.133 4.343 4.527 -0.085 0.000 0.297 26 F C 2.624 178.367 175.800 -0.095 0.000 1.103 26 F CA 2.041 59.949 58.000 -0.154 0.000 1.248 26 F CB -0.296 38.677 39.000 -0.044 0.000 0.999 26 F HN -0.083 nan 8.300 nan 0.000 0.475 27 R N 0.608 121.170 120.500 0.103 0.000 2.103 27 R HA -0.251 4.041 4.340 -0.079 0.000 0.242 27 R C 2.415 178.676 176.300 -0.065 0.000 1.142 27 R CA 2.097 58.228 56.100 0.051 0.000 0.960 27 R CB -0.366 30.000 30.300 0.110 0.000 0.858 27 R HN 0.307 nan 8.270 nan 0.000 0.439 28 K N 0.259 120.617 120.400 -0.070 0.000 2.103 28 K HA -0.100 4.172 4.320 -0.079 0.000 0.204 28 K C 2.150 178.671 176.600 -0.133 0.000 1.052 28 K CA 0.909 57.153 56.287 -0.072 0.000 0.945 28 K CB -0.068 32.410 32.500 -0.037 0.000 0.722 28 K HN 0.186 nan 8.250 nan 0.000 0.443 29 L N 1.005 122.097 121.223 -0.218 0.000 1.989 29 L HA -0.212 4.080 4.340 -0.079 0.000 0.211 29 L C 2.382 179.071 176.870 -0.303 0.000 1.071 29 L CA 1.605 56.281 54.840 -0.273 0.000 0.749 29 L CB -0.347 41.483 42.059 -0.383 0.000 0.890 29 L HN 0.198 nan 8.230 nan 0.000 0.431 30 V N -4.945 114.711 119.914 -0.430 0.000 2.515 30 V HA -0.202 3.870 4.120 -0.079 0.000 0.250 30 V C 2.202 178.216 176.094 -0.133 0.000 1.058 30 V CA 2.098 64.200 62.300 -0.330 0.000 1.064 30 V CB -1.205 30.365 31.823 -0.420 0.000 0.675 30 V HN 0.399 nan 8.190 nan 0.000 0.461 31 T N 0.349 114.842 114.554 -0.102 0.000 2.821 31 T HA -0.114 4.188 4.350 -0.079 0.000 0.267 31 T C 1.616 176.291 174.700 -0.041 0.000 1.046 31 T CA 1.759 63.835 62.100 -0.040 0.000 1.139 31 T CB -0.429 68.426 68.868 -0.022 0.000 0.871 31 T HN 0.544 nan 8.240 nan 0.000 0.454 32 D N 1.024 121.386 120.400 -0.063 0.000 2.224 32 D HA -0.016 4.576 4.640 -0.079 0.000 0.205 32 D C 2.190 178.461 176.300 -0.048 0.000 0.965 32 D CA 0.699 54.669 54.000 -0.050 0.000 0.852 32 D CB -0.076 40.689 40.800 -0.059 0.000 0.947 32 D HN 0.310 nan 8.370 nan 0.000 0.494 33 Q N 0.254 120.014 119.800 -0.065 0.000 2.403 33 Q HA 0.037 4.330 4.340 -0.079 0.000 0.203 33 Q C 0.062 176.051 176.000 -0.020 0.000 0.932 33 Q CA 0.120 55.893 55.803 -0.050 0.000 0.945 33 Q CB 0.280 28.971 28.738 -0.078 0.000 1.045 33 Q HN 0.221 nan 8.270 nan 0.000 0.511 34 N N 0.203 118.896 118.700 -0.012 0.000 2.829 34 N HA -0.186 4.506 4.740 -0.079 0.000 0.250 34 N C 0.451 175.980 175.510 0.032 0.000 1.090 34 N CA 1.132 54.188 53.050 0.009 0.000 0.781 34 N CB -1.711 36.780 38.487 0.008 0.000 1.124 34 N HN 0.498 nan 8.380 nan 0.000 0.559 35 I N -2.822 117.777 120.570 0.047 0.000 3.856 35 I HA 0.218 4.340 4.170 -0.079 0.000 0.330 35 I C 1.641 177.873 176.117 0.191 0.000 1.546 35 I CA -0.018 61.352 61.300 0.117 0.000 1.132 35 I CB 0.354 38.450 38.000 0.160 0.000 1.157 35 I HN 0.038 nan 8.210 nan 0.000 0.440 36 S N 0.826 116.598 115.700 0.119 0.000 2.399 36 S HA -0.155 4.268 4.470 -0.079 0.000 0.231 36 S C 1.508 176.220 174.600 0.187 0.000 1.022 36 S CA 1.293 59.584 58.200 0.151 0.000 0.983 36 S CB -0.511 62.739 63.200 0.083 0.000 0.803 36 S HN 0.661 nan 8.310 nan 0.000 0.480 37 E N 1.555 121.832 120.200 0.127 0.000 2.338 37 E HA -0.026 4.277 4.350 -0.079 0.000 0.197 37 E C 1.275 177.924 176.600 0.082 0.000 1.007 37 E CA 0.903 57.359 56.400 0.093 0.000 0.849 37 E CB -0.358 29.375 29.700 0.055 0.000 0.774 37 E HN 0.771 nan 8.360 nan 0.000 0.506 38 N N -0.812 117.953 118.700 0.108 0.000 2.412 38 N HA 0.005 4.697 4.740 -0.079 0.000 0.184 38 N C -0.557 174.860 175.510 -0.155 0.000 1.101 38 N CA 0.090 53.122 53.050 -0.030 0.000 0.881 38 N CB 0.290 38.748 38.487 -0.049 0.000 0.969 38 N HN 0.055 nan 8.380 nan 0.000 0.459 39 W N 0.752 122.108 121.300 0.093 0.000 2.736 39 W HA 0.459 5.076 4.660 -0.073 0.000 0.335 39 W C -0.109 176.504 176.519 0.158 0.000 1.059 39 W CA -0.847 56.595 57.345 0.162 0.000 1.226 39 W CB 1.218 30.840 29.460 0.271 0.000 1.416 39 W HN -0.318 nan 8.180 nan 0.000 0.505 40 R N 3.110 123.862 120.500 0.420 0.000 2.288 40 R HA 0.579 4.872 4.340 -0.079 0.000 0.326 40 R C -1.666 174.891 176.300 0.429 0.000 0.959 40 R CA -0.426 55.857 56.100 0.306 0.000 0.834 40 R CB 0.906 31.280 30.300 0.123 0.000 1.157 40 R HN 0.447 nan 8.270 nan 0.000 0.470 41 V N 3.902 124.054 119.914 0.397 0.000 2.513 41 V HA 0.479 4.552 4.120 -0.079 0.000 0.299 41 V C -0.215 176.059 176.094 0.300 0.000 1.035 41 V CA -0.745 61.774 62.300 0.364 0.000 0.889 41 V CB 1.856 33.933 31.823 0.423 0.000 0.988 41 V HN 0.717 nan 8.190 nan 0.000 0.440 42 D N 1.548 122.076 120.400 0.214 0.000 2.643 42 D HA 0.749 5.342 4.640 -0.079 0.000 0.283 42 D C -1.142 175.172 176.300 0.023 0.000 1.242 42 D CA -0.074 54.020 54.000 0.157 0.000 0.863 42 D CB 2.599 43.529 40.800 0.216 0.000 1.382 42 D HN 0.784 nan 8.370 nan 0.000 0.444 43 S N -0.258 115.449 115.700 0.011 0.000 2.541 43 S HA 0.969 5.391 4.470 -0.079 0.000 0.271 43 S C -1.169 173.425 174.600 -0.010 0.000 1.133 43 S CA -0.457 57.700 58.200 -0.072 0.000 0.876 43 S CB 1.635 64.732 63.200 -0.172 0.000 1.105 43 S HN 0.848 nan 8.310 nan 0.000 0.470 44 A N 0.990 123.784 122.820 -0.043 0.000 2.588 44 A HA 1.009 5.282 4.320 -0.079 0.000 0.290 44 A C -0.692 176.890 177.584 -0.003 0.000 1.136 44 A CA -0.585 51.457 52.037 0.009 0.000 0.681 44 A CB 0.805 19.776 19.000 -0.048 0.000 1.282 44 A HN 2.022 nan 8.150 nan 0.000 0.421 45 A N -0.669 122.164 122.820 0.021 0.000 2.337 45 A HA 0.654 4.926 4.320 -0.079 0.000 0.331 45 A C 1.005 178.602 177.584 0.022 0.000 1.137 45 A CA 0.304 52.357 52.037 0.027 0.000 0.807 45 A CB 0.526 19.557 19.000 0.052 0.000 1.250 45 A HN 1.755 nan 8.150 nan 0.000 0.468 46 T N -1.330 113.245 114.554 0.034 0.000 3.043 46 T HA 0.107 4.409 4.350 -0.079 0.000 0.263 46 T C 0.964 175.692 174.700 0.046 0.000 1.094 46 T CA 1.087 63.215 62.100 0.046 0.000 1.127 46 T CB -0.510 68.391 68.868 0.055 0.000 0.905 46 T HN 1.152 nan 8.240 nan 0.000 0.490 47 S N -0.394 115.339 115.700 0.054 0.000 2.726 47 S HA 0.696 5.119 4.470 -0.079 0.000 0.308 47 S C 0.981 175.574 174.600 -0.012 0.000 1.115 47 S CA -0.406 57.809 58.200 0.025 0.000 0.965 47 S CB 1.454 64.719 63.200 0.108 0.000 1.145 47 S HN 0.267 nan 8.310 nan 0.000 0.532 48 G N -0.844 107.887 108.800 -0.117 0.000 3.337 48 G HA2 0.189 4.102 3.960 -0.079 0.000 0.246 48 G HA3 0.189 4.102 3.960 -0.079 0.000 0.246 48 G C 0.315 175.143 174.900 -0.121 0.000 1.131 48 G CA -0.281 44.755 45.100 -0.106 0.000 0.773 48 G HN 0.646 nan 8.290 nan 0.000 0.544 49 Y N 1.104 121.400 120.300 -0.006 0.000 2.151 49 Y HA -0.093 4.411 4.550 -0.077 0.000 0.284 49 Y C 2.149 178.040 175.900 -0.015 0.000 1.166 49 Y CA 1.403 59.493 58.100 -0.017 0.000 1.163 49 Y CB 0.436 38.873 38.460 -0.039 0.000 0.974 49 Y HN 0.204 nan 8.280 nan 0.000 0.511 50 E N -0.344 119.941 120.200 0.141 0.000 2.734 50 E HA 0.199 4.501 4.350 -0.079 0.000 0.211 50 E C -0.225 176.413 176.600 0.063 0.000 0.991 50 E CA -0.108 56.347 56.400 0.092 0.000 1.065 50 E CB -0.017 29.731 29.700 0.081 0.000 1.047 50 E HN 0.341 nan 8.360 nan 0.000 0.470 51 I N 1.153 121.750 120.570 0.044 0.000 2.821 51 I HA -0.113 4.009 4.170 -0.079 0.000 0.294 51 I C 1.469 177.598 176.117 0.020 0.000 1.210 51 I CA 1.401 62.717 61.300 0.026 0.000 1.430 51 I CB 0.191 38.196 38.000 0.009 0.000 1.356 51 I HN 0.369 nan 8.210 nan 0.000 0.563 52 G N 3.969 112.775 108.800 0.010 0.000 2.175 52 G HA2 -0.234 3.679 3.960 -0.079 0.000 0.244 52 G HA3 -0.234 3.679 3.960 -0.079 0.000 0.244 52 G C 0.121 175.029 174.900 0.013 0.000 0.982 52 G CA -0.495 44.606 45.100 0.002 0.000 0.641 52 G HN 0.575 nan 8.290 nan 0.000 0.527 53 N N 1.708 120.427 118.700 0.033 0.000 2.492 53 N HA 0.564 5.256 4.740 -0.079 0.000 0.289 53 N C -2.280 173.270 175.510 0.067 0.000 1.133 53 N CA -1.270 51.810 53.050 0.050 0.000 0.961 53 N CB 1.876 40.402 38.487 0.066 0.000 1.186 53 N HN 0.202 nan 8.380 nan 0.000 0.493 54 P HA 0.337 nan 4.420 nan 0.000 0.276 54 P C -2.598 174.776 177.300 0.124 0.000 1.261 54 P CA -1.153 62.005 63.100 0.096 0.000 0.800 54 P CB -0.272 31.481 31.700 0.088 0.000 1.066 55 P HA -0.012 nan 4.420 nan 0.000 0.269 55 P C 0.083 177.458 177.300 0.126 0.000 1.217 55 P CA 0.316 63.495 63.100 0.131 0.000 0.783 55 P CB 0.077 31.839 31.700 0.104 0.000 0.898 56 D N 1.191 121.678 120.400 0.144 0.000 2.472 56 D HA -0.140 4.453 4.640 -0.079 0.000 0.248 56 D C 0.766 177.084 176.300 0.031 0.000 1.174 56 D CA 0.283 54.365 54.000 0.137 0.000 0.883 56 D CB 0.261 41.200 40.800 0.233 0.000 1.149 56 D HN 0.369 nan 8.370 nan 0.000 0.488 57 Y N 5.173 125.431 120.300 -0.070 0.000 2.283 57 Y HA -0.243 4.266 4.550 -0.068 0.000 0.285 57 Y C 2.156 177.924 175.900 -0.219 0.000 1.176 57 Y CA 1.658 59.691 58.100 -0.111 0.000 1.229 57 Y CB 0.151 38.557 38.460 -0.089 0.000 0.975 57 Y HN 0.475 nan 8.280 nan 0.000 0.537 58 R N -1.253 119.011 120.500 -0.392 0.000 2.092 58 R HA -0.071 4.222 4.340 -0.079 0.000 0.231 58 R C 2.594 178.395 176.300 -0.832 0.000 1.119 58 R CA 1.025 56.692 56.100 -0.721 0.000 0.970 58 R CB -0.756 28.901 30.300 -1.071 0.000 0.864 58 R HN 0.427 nan 8.270 nan 0.000 0.440 59 G N 0.263 108.666 108.800 -0.661 0.000 2.421 59 G HA2 -0.233 3.680 3.960 -0.079 0.000 0.217 59 G HA3 -0.233 3.680 3.960 -0.079 0.000 0.217 59 G C 1.355 176.148 174.900 -0.178 0.000 1.143 59 G CA 0.033 45.013 45.100 -0.200 0.000 0.784 59 G HN 0.149 nan 8.290 nan 0.000 0.541 60 Q N 0.778 120.415 119.800 -0.271 0.000 2.119 60 Q HA -0.045 4.247 4.340 -0.079 0.000 0.201 60 Q C 2.869 178.657 176.000 -0.354 0.000 0.972 60 Q CA 1.316 56.951 55.803 -0.279 0.000 0.847 60 Q CB -0.235 28.305 28.738 -0.330 0.000 0.903 60 Q HN 0.449 nan 8.270 nan 0.000 0.433 61 S N 0.012 115.409 115.700 -0.505 0.000 2.368 61 S HA -0.147 4.276 4.470 -0.079 0.000 0.224 61 S C 2.098 176.525 174.600 -0.290 0.000 1.029 61 S CA 1.015 58.967 58.200 -0.413 0.000 0.988 61 S CB -0.603 62.338 63.200 -0.432 0.000 0.838 61 S HN 0.536 nan 8.310 nan 0.000 0.462 62 C N 2.263 121.407 119.300 -0.261 0.000 2.413 62 C HA -0.081 4.331 4.460 -0.079 0.000 0.276 62 C C 2.647 177.528 174.990 -0.180 0.000 1.236 62 C CA 0.909 59.812 59.018 -0.193 0.000 1.735 62 C CB -1.250 26.454 27.740 -0.061 0.000 2.031 62 C HN 0.424 nan 8.230 nan 0.000 0.474 63 M N 0.684 120.215 119.600 -0.115 0.000 2.117 63 M HA -0.097 4.336 4.480 -0.079 0.000 0.262 63 M C 2.157 178.404 176.300 -0.089 0.000 1.065 63 M CA 1.667 56.932 55.300 -0.057 0.000 1.114 63 M CB -1.372 31.217 32.600 -0.019 0.000 1.361 63 M HN 0.477 nan 8.290 nan 0.000 0.408 64 K N -0.647 119.672 120.400 -0.134 0.000 2.147 64 K HA -0.117 4.156 4.320 -0.079 0.000 0.205 64 K C 2.157 178.658 176.600 -0.165 0.000 1.049 64 K CA 0.834 57.046 56.287 -0.125 0.000 0.936 64 K CB -0.148 32.272 32.500 -0.133 0.000 0.722 64 K HN 0.285 nan 8.250 nan 0.000 0.446 65 R N 0.096 120.438 120.500 -0.263 0.000 2.120 65 R HA -0.121 4.172 4.340 -0.079 0.000 0.234 65 R C 1.097 177.132 176.300 -0.442 0.000 1.123 65 R CA 1.415 57.289 56.100 -0.377 0.000 0.975 65 R CB -0.039 29.944 30.300 -0.528 0.000 0.866 65 R HN 0.380 nan 8.270 nan 0.000 0.446 66 H N -2.076 116.864 119.070 -0.216 0.000 2.549 66 H HA 0.224 4.719 4.556 -0.101 0.000 0.279 66 H C 0.923 176.200 175.328 -0.085 0.000 1.018 66 H CA 0.345 56.282 56.048 -0.186 0.000 1.175 66 H CB 1.120 30.663 29.762 -0.366 0.000 1.485 66 H HN 0.414 nan 8.280 nan 0.000 0.543 67 G N 1.186 109.984 108.800 -0.003 0.000 2.168 67 G HA2 -0.270 3.642 3.960 -0.079 0.000 0.257 67 G HA3 -0.270 3.642 3.960 -0.079 0.000 0.257 67 G C -0.010 174.906 174.900 0.026 0.000 0.997 67 G CA 0.178 45.282 45.100 0.005 0.000 0.708 67 G HN 0.246 nan 8.290 nan 0.000 0.520 68 I N 1.921 122.517 120.570 0.044 0.000 2.342 68 I HA 0.299 4.422 4.170 -0.079 0.000 0.291 68 I C -1.513 174.622 176.117 0.029 0.000 1.010 68 I CA -2.942 58.389 61.300 0.052 0.000 1.308 68 I CB 0.604 38.662 38.000 0.096 0.000 1.400 68 I HN -0.038 nan 8.210 nan 0.000 0.488 69 P HA 0.303 nan 4.420 nan 0.000 0.276 69 P C -0.860 176.460 177.300 0.032 0.000 1.230 69 P CA -0.470 62.644 63.100 0.024 0.000 0.776 69 P CB 1.630 33.346 31.700 0.027 0.000 0.888 70 M N 2.250 121.869 119.600 0.032 0.000 2.206 70 M HA 0.337 4.770 4.480 -0.079 0.000 0.272 70 M C -1.677 174.661 176.300 0.064 0.000 1.012 70 M CA -0.004 55.323 55.300 0.046 0.000 0.986 70 M CB 1.611 34.230 32.600 0.032 0.000 1.740 70 M HN 0.186 nan 8.290 nan 0.000 0.472 71 S N 2.858 118.614 115.700 0.094 0.000 2.571 71 S HA 0.766 5.189 4.470 -0.079 0.000 0.284 71 S C -1.623 173.091 174.600 0.191 0.000 1.128 71 S CA -0.579 57.687 58.200 0.110 0.000 0.970 71 S CB 1.640 64.890 63.200 0.083 0.000 1.039 71 S HN 0.859 nan 8.310 nan 0.000 0.485 72 H N 0.172 119.269 119.070 0.045 0.000 3.043 72 H HA 0.525 5.036 4.556 -0.075 0.000 0.317 72 H C -2.102 173.253 175.328 0.045 0.000 1.321 72 H CA -0.364 55.713 56.048 0.047 0.000 1.243 72 H CB 0.713 30.504 29.762 0.048 0.000 1.924 72 H HN 0.424 nan 8.280 nan 0.000 0.527 73 V N 2.903 122.525 119.914 -0.486 0.000 2.483 73 V HA 0.677 4.749 4.120 -0.079 0.000 0.297 73 V C 0.232 176.111 176.094 -0.360 0.000 1.027 73 V CA -0.299 61.850 62.300 -0.252 0.000 0.855 73 V CB 1.249 32.969 31.823 -0.171 0.000 0.995 73 V HN 1.033 nan 8.190 nan 0.000 0.424 74 A N 6.033 128.832 122.820 -0.035 0.000 2.531 74 A HA 0.567 4.839 4.320 -0.079 0.000 0.236 74 A C 0.392 177.990 177.584 0.022 0.000 1.062 74 A CA 0.239 52.327 52.037 0.084 0.000 0.760 74 A CB 0.098 19.165 19.000 0.111 0.000 0.995 74 A HN 1.039 nan 8.150 nan 0.000 0.501 75 R N 1.423 121.968 120.500 0.074 0.000 2.774 75 R HA 0.605 4.898 4.340 -0.079 0.000 0.272 75 R C -0.750 175.579 176.300 0.048 0.000 1.000 75 R CA -0.831 55.292 56.100 0.037 0.000 0.906 75 R CB 1.050 31.362 30.300 0.020 0.000 1.227 75 R HN 0.731 nan 8.270 nan 0.000 0.468 76 Q N 1.835 121.650 119.800 0.026 0.000 2.227 76 Q HA 0.350 4.643 4.340 -0.079 0.000 0.245 76 Q C -0.445 175.558 176.000 0.005 0.000 0.926 76 Q CA -0.925 54.889 55.803 0.018 0.000 0.895 76 Q CB 1.429 30.175 28.738 0.013 0.000 1.230 76 Q HN 0.674 nan 8.270 nan 0.000 0.450 77 I N 2.013 122.575 120.570 -0.013 0.000 2.836 77 I HA 0.083 4.206 4.170 -0.079 0.000 0.285 77 I C -0.168 175.946 176.117 -0.005 0.000 1.174 77 I CA 0.345 61.608 61.300 -0.061 0.000 1.405 77 I CB 0.798 38.727 38.000 -0.117 0.000 1.385 77 I HN 0.834 nan 8.210 nan 0.000 0.594 78 T N 2.560 117.104 114.554 -0.016 0.000 2.926 78 T HA 0.393 4.696 4.350 -0.079 0.000 0.289 78 T C 0.680 175.471 174.700 0.150 0.000 1.054 78 T CA -0.917 61.222 62.100 0.066 0.000 1.015 78 T CB 1.682 70.584 68.868 0.057 0.000 1.167 78 T HN 0.600 nan 8.240 nan 0.000 0.526 79 K N 0.116 120.639 120.400 0.206 0.000 2.147 79 K HA -0.130 4.143 4.320 -0.079 0.000 0.205 79 K C 2.145 178.905 176.600 0.267 0.000 1.049 79 K CA 1.534 58.000 56.287 0.298 0.000 0.936 79 K CB -0.091 32.504 32.500 0.159 0.000 0.722 79 K HN 0.806 nan 8.250 nan 0.000 0.446 80 E N 1.200 121.490 120.200 0.150 0.000 2.110 80 E HA -0.211 4.091 4.350 -0.079 0.000 0.193 80 E C 1.297 177.966 176.600 0.115 0.000 0.988 80 E CA 1.242 57.709 56.400 0.111 0.000 0.804 80 E CB 0.134 29.878 29.700 0.073 0.000 0.745 80 E HN 0.184 nan 8.360 nan 0.000 0.458 81 D N -0.100 120.346 120.400 0.076 0.000 2.190 81 D HA -0.182 4.410 4.640 -0.079 0.000 0.200 81 D C 1.556 177.869 176.300 0.022 0.000 0.992 81 D CA 0.955 55.004 54.000 0.081 0.000 0.854 81 D CB -0.254 40.435 40.800 -0.184 0.000 0.936 81 D HN 0.282 nan 8.370 nan 0.000 0.462 82 F N 0.884 120.909 119.950 0.125 0.000 2.365 82 F HA -0.000 4.480 4.527 -0.079 0.000 0.300 82 F C 2.388 178.231 175.800 0.071 0.000 1.090 82 F CA 0.644 58.695 58.000 0.085 0.000 1.408 82 F CB -0.269 38.757 39.000 0.043 0.000 1.060 82 F HN -0.074 nan 8.300 nan 0.000 0.534 83 A N -0.475 122.469 122.820 0.207 0.000 1.997 83 A HA -0.035 4.237 4.320 -0.079 0.000 0.212 83 A C 2.184 179.792 177.584 0.040 0.000 1.178 83 A CA 1.419 53.521 52.037 0.109 0.000 0.698 83 A CB -1.073 17.976 19.000 0.081 0.000 0.842 83 A HN 0.338 nan 8.150 nan 0.000 0.458 84 T N -3.384 111.175 114.554 0.010 0.000 3.054 84 T HA 0.267 4.569 4.350 -0.079 0.000 0.259 84 T C 0.318 174.843 174.700 -0.293 0.000 1.092 84 T CA 0.068 62.073 62.100 -0.158 0.000 1.121 84 T CB -0.355 68.352 68.868 -0.268 0.000 0.912 84 T HN 0.072 nan 8.240 nan 0.000 0.489 85 F N 1.966 121.894 119.950 -0.037 0.000 2.397 85 F HA 0.452 4.934 4.527 -0.075 0.000 0.331 85 F C 1.132 176.905 175.800 -0.045 0.000 1.090 85 F CA -1.215 56.762 58.000 -0.038 0.000 1.065 85 F CB 1.307 40.264 39.000 -0.071 0.000 1.184 85 F HN -0.127 nan 8.300 nan 0.000 0.499 86 D N 0.734 121.218 120.400 0.139 0.000 2.183 86 D HA -0.077 4.516 4.640 -0.079 0.000 0.205 86 D C -0.452 175.706 176.300 -0.236 0.000 0.962 86 D CA 1.582 55.549 54.000 -0.055 0.000 0.849 86 D CB 0.123 40.914 40.800 -0.015 0.000 0.978 86 D HN 0.305 nan 8.370 nan 0.000 0.488 87 Y N -0.412 119.992 120.300 0.173 0.000 2.442 87 Y HA 0.469 4.972 4.550 -0.078 0.000 0.344 87 Y C -0.149 175.673 175.900 -0.131 0.000 0.976 87 Y CA -0.698 57.434 58.100 0.053 0.000 1.040 87 Y CB 2.147 40.641 38.460 0.055 0.000 1.228 87 Y HN -0.303 nan 8.280 nan 0.000 0.451 88 I N 5.313 125.891 120.570 0.014 0.000 2.437 88 I HA 0.305 4.427 4.170 -0.079 0.000 0.279 88 I C -1.195 174.849 176.117 -0.123 0.000 1.028 88 I CA -0.369 60.838 61.300 -0.155 0.000 1.142 88 I CB 0.859 38.787 38.000 -0.120 0.000 1.266 88 I HN 0.393 nan 8.210 nan 0.000 0.461 89 L N 6.400 127.462 121.223 -0.267 0.000 2.265 89 L HA 0.457 4.749 4.340 -0.079 0.000 0.289 89 L C 0.244 177.072 176.870 -0.070 0.000 1.033 89 L CA -0.635 54.097 54.840 -0.181 0.000 0.814 89 L CB 0.987 42.828 42.059 -0.363 0.000 1.203 89 L HN 0.676 nan 8.230 nan 0.000 0.423 90 C N 2.080 121.371 119.300 -0.015 0.000 2.354 90 C HA 0.545 4.958 4.460 -0.079 0.000 0.381 90 C C 1.461 176.460 174.990 0.015 0.000 1.240 90 C CA -0.868 58.151 59.018 0.003 0.000 2.089 90 C CB 1.442 29.187 27.740 0.008 0.000 2.234 90 C HN 0.821 nan 8.230 nan 0.000 0.544 91 M N 1.525 121.129 119.600 0.007 0.000 2.325 91 M HA 0.195 4.628 4.480 -0.079 0.000 0.265 91 M C 0.280 176.580 176.300 0.001 0.000 1.094 91 M CA 1.079 56.378 55.300 -0.002 0.000 1.161 91 M CB -1.454 31.135 32.600 -0.018 0.000 1.358 91 M HN 0.997 nan 8.290 nan 0.000 0.446 92 D N -1.588 118.815 120.400 0.006 0.000 2.636 92 D HA 0.237 4.830 4.640 -0.079 0.000 0.275 92 D C 0.169 176.478 176.300 0.014 0.000 1.130 92 D CA -0.615 53.390 54.000 0.008 0.000 1.031 92 D CB 0.801 41.603 40.800 0.004 0.000 1.451 92 D HN -0.031 nan 8.370 nan 0.000 0.505 93 E N -0.482 119.726 120.200 0.013 0.000 2.268 93 E HA -0.087 4.216 4.350 -0.079 0.000 0.195 93 E C 1.346 177.957 176.600 0.018 0.000 0.995 93 E CA 0.894 57.303 56.400 0.015 0.000 0.836 93 E CB -0.011 29.696 29.700 0.012 0.000 0.763 93 E HN 0.353 nan 8.360 nan 0.000 0.491 94 S N 0.878 116.588 115.700 0.018 0.000 2.371 94 S HA -0.097 4.325 4.470 -0.079 0.000 0.224 94 S C 1.598 176.215 174.600 0.028 0.000 1.029 94 S CA 0.881 59.094 58.200 0.022 0.000 0.978 94 S CB -0.220 62.994 63.200 0.022 0.000 0.833 94 S HN 0.327 nan 8.310 nan 0.000 0.466 95 N N 1.272 119.988 118.700 0.026 0.000 2.084 95 N HA -0.091 4.601 4.740 -0.079 0.000 0.190 95 N C 1.692 177.225 175.510 0.039 0.000 1.030 95 N CA 0.954 54.023 53.050 0.031 0.000 0.849 95 N CB -0.244 38.257 38.487 0.022 0.000 1.012 95 N HN 0.130 nan 8.380 nan 0.000 0.423 96 L N 1.925 123.169 121.223 0.035 0.000 2.012 96 L HA -0.141 4.152 4.340 -0.079 0.000 0.210 96 L C 2.109 179.002 176.870 0.038 0.000 1.073 96 L CA 1.614 56.478 54.840 0.039 0.000 0.748 96 L CB -0.403 41.675 42.059 0.032 0.000 0.891 96 L HN 0.060 nan 8.230 nan 0.000 0.431 97 R N -0.720 119.798 120.500 0.029 0.000 2.091 97 R HA -0.180 4.112 4.340 -0.079 0.000 0.238 97 R C 2.143 178.458 176.300 0.026 0.000 1.136 97 R CA 1.602 57.715 56.100 0.023 0.000 0.959 97 R CB -0.602 29.709 30.300 0.019 0.000 0.856 97 R HN 0.526 nan 8.270 nan 0.000 0.437 98 D N 0.633 121.055 120.400 0.037 0.000 2.097 98 D HA -0.114 4.478 4.640 -0.079 0.000 0.197 98 D C 2.024 178.364 176.300 0.067 0.000 0.984 98 D CA 1.061 55.089 54.000 0.047 0.000 0.826 98 D CB 0.125 40.958 40.800 0.055 0.000 0.973 98 D HN 0.143 nan 8.370 nan 0.000 0.460 99 L N 0.954 122.234 121.223 0.095 0.000 2.012 99 L HA -0.196 4.096 4.340 -0.079 0.000 0.210 99 L C 2.263 179.184 176.870 0.084 0.000 1.073 99 L CA 0.873 55.817 54.840 0.174 0.000 0.748 99 L CB -0.454 41.713 42.059 0.180 0.000 0.891 99 L HN 0.004 nan 8.230 nan 0.000 0.431 100 N N -0.140 118.581 118.700 0.036 0.000 2.120 100 N HA -0.194 4.499 4.740 -0.079 0.000 0.188 100 N C 1.874 177.345 175.510 -0.065 0.000 1.024 100 N CA 1.061 54.100 53.050 -0.019 0.000 0.852 100 N CB -0.303 38.183 38.487 -0.002 0.000 1.003 100 N HN 0.275 nan 8.380 nan 0.000 0.424 101 R N 1.449 121.927 120.500 -0.037 0.000 2.073 101 R HA -0.059 4.233 4.340 -0.079 0.000 0.234 101 R C 1.752 177.996 176.300 -0.094 0.000 1.134 101 R CA 1.409 57.480 56.100 -0.048 0.000 0.952 101 R CB 0.054 30.343 30.300 -0.017 0.000 0.850 101 R HN 0.176 nan 8.270 nan 0.000 0.433 102 K N 0.147 120.489 120.400 -0.097 0.000 2.057 102 K HA -0.099 4.173 4.320 -0.079 0.000 0.207 102 K C 2.160 178.470 176.600 -0.484 0.000 1.049 102 K CA 1.744 57.932 56.287 -0.165 0.000 0.931 102 K CB -0.124 32.389 32.500 0.022 0.000 0.714 102 K HN 0.282 nan 8.250 nan 0.000 0.440 103 S N 1.261 116.540 115.700 -0.701 0.000 2.419 103 S HA -0.114 4.309 4.470 -0.079 0.000 0.233 103 S C 1.644 175.991 174.600 -0.421 0.000 1.016 103 S CA 1.021 58.677 58.200 -0.906 0.000 0.974 103 S CB -0.292 62.552 63.200 -0.593 0.000 0.786 103 S HN 0.228 nan 8.310 nan 0.000 0.492 104 N N 1.465 120.011 118.700 -0.256 0.000 2.512 104 N HA 0.026 4.719 4.740 -0.079 0.000 0.183 104 N C 1.027 176.460 175.510 -0.129 0.000 1.073 104 N CA 0.715 53.673 53.050 -0.153 0.000 0.911 104 N CB -0.073 38.355 38.487 -0.100 0.000 0.964 104 N HN 0.693 nan 8.380 nan 0.000 0.447 105 Q N 0.063 119.771 119.800 -0.152 0.000 2.220 105 Q HA 0.224 4.517 4.340 -0.079 0.000 0.205 105 Q C -0.409 175.533 176.000 -0.095 0.000 0.865 105 Q CA -0.065 55.678 55.803 -0.099 0.000 0.960 105 Q CB 1.365 30.058 28.738 -0.075 0.000 1.097 105 Q HN -0.043 nan 8.270 nan 0.000 0.493 106 V N 1.118 120.949 119.914 -0.138 0.000 2.547 106 V HA 0.109 4.182 4.120 -0.079 0.000 0.299 106 V C 0.716 176.775 176.094 -0.058 0.000 1.040 106 V CA -0.339 61.904 62.300 -0.095 0.000 0.913 106 V CB 1.852 33.578 31.823 -0.162 0.000 0.992 106 V HN 0.199 nan 8.190 nan 0.000 0.449 107 K N 1.846 122.234 120.400 -0.020 0.000 2.031 107 K HA 0.011 4.283 4.320 -0.079 0.000 0.205 107 K C 0.306 176.904 176.600 -0.005 0.000 1.049 107 K CA 1.072 57.352 56.287 -0.012 0.000 0.939 107 K CB -0.048 32.452 32.500 -0.001 0.000 0.717 107 K HN 0.642 nan 8.250 nan 0.000 0.438 108 T N 0.991 115.554 114.554 0.016 0.000 2.788 108 T HA 0.205 4.507 4.350 -0.079 0.000 0.296 108 T C -0.979 173.755 174.700 0.058 0.000 1.009 108 T CA -0.526 61.590 62.100 0.028 0.000 0.949 108 T CB 1.040 69.928 68.868 0.034 0.000 0.946 108 T HN 0.181 nan 8.240 nan 0.000 0.453 109 C N 5.636 124.961 119.300 0.041 0.000 2.301 109 C HA 0.452 4.865 4.460 -0.079 0.000 0.313 109 C C 1.548 176.579 174.990 0.067 0.000 1.121 109 C CA -0.703 58.363 59.018 0.081 0.000 1.507 109 C CB -0.811 26.941 27.740 0.019 0.000 1.975 109 C HN 1.105 nan 8.230 nan 0.000 0.425 110 K N 3.810 124.259 120.400 0.082 0.000 2.262 110 K HA 0.214 4.487 4.320 -0.079 0.000 0.200 110 K C 0.953 177.567 176.600 0.024 0.000 1.049 110 K CA 0.567 56.876 56.287 0.036 0.000 0.979 110 K CB 0.124 32.639 32.500 0.025 0.000 0.773 110 K HN 0.749 nan 8.250 nan 0.000 0.474 111 A N 2.044 124.914 122.820 0.082 0.000 2.407 111 A HA 0.090 4.362 4.320 -0.079 0.000 0.248 111 A C -0.544 177.060 177.584 0.034 0.000 1.082 111 A CA -0.139 51.932 52.037 0.057 0.000 0.785 111 A CB 0.318 19.394 19.000 0.127 0.000 1.020 111 A HN 0.310 nan 8.150 nan 0.000 0.489 112 K N 2.997 123.378 120.400 -0.032 0.000 2.264 112 K HA 0.447 4.720 4.320 -0.079 0.000 0.277 112 K C -1.076 175.598 176.600 0.123 0.000 1.067 112 K CA -0.200 56.104 56.287 0.029 0.000 0.900 112 K CB 0.188 32.682 32.500 -0.009 0.000 1.124 112 K HN 0.641 nan 8.250 nan 0.000 0.469 113 I N 4.882 125.522 120.570 0.117 0.000 2.337 113 I HA 0.145 4.267 4.170 -0.079 0.000 0.291 113 I C -0.021 176.164 176.117 0.113 0.000 1.046 113 I CA 0.037 61.406 61.300 0.116 0.000 1.324 113 I CB 0.768 38.842 38.000 0.123 0.000 1.409 113 I HN 0.647 nan 8.210 nan 0.000 0.494 114 E N 5.590 125.860 120.200 0.116 0.000 2.456 114 E HA 0.532 4.835 4.350 -0.079 0.000 0.276 114 E C -1.242 175.411 176.600 0.089 0.000 0.981 114 E CA -1.052 55.420 56.400 0.119 0.000 0.814 114 E CB 2.383 32.206 29.700 0.206 0.000 1.382 114 E HN 0.370 nan 8.360 nan 0.000 0.459 115 L N 2.168 123.442 121.223 0.084 0.000 2.331 115 L HA 0.108 4.400 4.340 -0.079 0.000 0.278 115 L C 1.172 178.113 176.870 0.117 0.000 1.106 115 L CA -0.199 54.682 54.840 0.069 0.000 0.824 115 L CB 0.650 42.737 42.059 0.046 0.000 1.142 115 L HN 0.551 nan 8.230 nan 0.000 0.443 116 L N 3.820 125.094 121.223 0.085 0.000 2.079 116 L HA -0.069 4.223 4.340 -0.079 0.000 0.210 116 L C 2.093 179.062 176.870 0.166 0.000 1.081 116 L CA 2.150 57.051 54.840 0.101 0.000 0.752 116 L CB -0.711 41.369 42.059 0.034 0.000 0.896 116 L HN 0.749 nan 8.230 nan 0.000 0.433 117 G N -1.531 107.325 108.800 0.093 0.000 2.625 117 G HA2 -0.218 3.695 3.960 -0.079 0.000 0.214 117 G HA3 -0.218 3.695 3.960 -0.079 0.000 0.214 117 G C 1.516 176.461 174.900 0.075 0.000 1.132 117 G CA 0.832 45.975 45.100 0.072 0.000 0.782 117 G HN 0.613 nan 8.290 nan 0.000 0.538 118 S N -0.719 115.027 115.700 0.078 0.000 2.515 118 S HA -0.007 4.415 4.470 -0.079 0.000 0.231 118 S C 1.706 176.243 174.600 -0.105 0.000 0.987 118 S CA 0.373 58.552 58.200 -0.035 0.000 0.936 118 S CB -0.423 62.718 63.200 -0.099 0.000 0.766 118 S HN 0.429 nan 8.310 nan 0.000 0.528 119 Y N 1.485 121.813 120.300 0.046 0.000 2.457 119 Y HA 0.349 4.850 4.550 -0.081 0.000 0.263 119 Y C 0.700 176.624 175.900 0.040 0.000 1.164 119 Y CA -0.740 57.399 58.100 0.066 0.000 1.274 119 Y CB -0.072 38.459 38.460 0.117 0.000 1.097 119 Y HN 0.254 nan 8.280 nan 0.000 0.523 120 D N 0.837 121.321 120.400 0.141 0.000 2.371 120 D HA 0.049 4.642 4.640 -0.079 0.000 0.256 120 D C -1.868 174.462 176.300 0.050 0.000 1.193 120 D CA -1.932 52.116 54.000 0.079 0.000 0.881 120 D CB 1.369 42.195 40.800 0.043 0.000 1.143 120 D HN 0.003 nan 8.370 nan 0.000 0.473 121 P HA -0.102 nan 4.420 nan 0.000 0.220 121 P C 0.649 177.959 177.300 0.016 0.000 1.148 121 P CA 1.100 64.217 63.100 0.029 0.000 0.803 121 P CB 0.216 31.931 31.700 0.026 0.000 0.782 122 Q N -1.002 118.805 119.800 0.013 0.000 2.425 122 Q HA 0.057 4.350 4.340 -0.079 0.000 0.204 122 Q C -0.008 175.995 176.000 0.006 0.000 0.933 122 Q CA 0.147 55.954 55.803 0.007 0.000 0.939 122 Q CB 0.122 28.861 28.738 0.003 0.000 1.044 122 Q HN -0.027 nan 8.270 nan 0.000 0.513 123 K N 0.007 120.411 120.400 0.008 0.000 3.230 123 K HA -0.202 4.070 4.320 -0.079 0.000 0.285 123 K C -0.535 176.067 176.600 0.003 0.000 1.196 123 K CA 0.635 56.925 56.287 0.004 0.000 0.838 123 K CB -2.114 30.386 32.500 0.001 0.000 1.262 123 K HN 0.420 nan 8.250 nan 0.000 0.492 124 Q N 1.468 121.271 119.800 0.004 0.000 2.844 124 Q HA 0.131 4.424 4.340 -0.079 0.000 0.235 124 Q C 1.517 177.519 176.000 0.003 0.000 1.336 124 Q CA -0.236 55.567 55.803 0.001 0.000 1.026 124 Q CB 0.193 28.928 28.738 -0.004 0.000 1.513 124 Q HN 0.223 nan 8.270 nan 0.000 0.577 125 L N 1.807 123.033 121.223 0.004 0.000 2.089 125 L HA -0.140 4.153 4.340 -0.079 0.000 0.213 125 L C 0.450 177.325 176.870 0.007 0.000 1.079 125 L CA 1.704 56.548 54.840 0.007 0.000 0.758 125 L CB 0.111 42.172 42.059 0.003 0.000 0.891 125 L HN 0.454 nan 8.230 nan 0.000 0.433 126 I N 0.617 121.188 120.570 0.001 0.000 2.412 126 I HA 0.232 4.355 4.170 -0.079 0.000 0.296 126 I C 0.239 176.349 176.117 -0.011 0.000 0.987 126 I CA -0.549 60.750 61.300 -0.002 0.000 1.180 126 I CB 1.664 39.663 38.000 -0.002 0.000 1.340 126 I HN -0.064 nan 8.210 nan 0.000 0.455 127 I N 5.568 126.127 120.570 -0.017 0.000 2.361 127 I HA 0.195 4.318 4.170 -0.079 0.000 0.282 127 I C 0.488 176.582 176.117 -0.040 0.000 1.075 127 I CA -0.447 60.832 61.300 -0.034 0.000 1.205 127 I CB 0.365 38.340 38.000 -0.042 0.000 1.406 127 I HN 0.504 nan 8.210 nan 0.000 0.481 128 E N 3.974 124.149 120.200 -0.041 0.000 2.373 128 E HA -0.003 4.300 4.350 -0.079 0.000 0.267 128 E C -0.229 176.330 176.600 -0.068 0.000 1.032 128 E CA -0.438 55.938 56.400 -0.040 0.000 0.889 128 E CB 0.867 30.551 29.700 -0.027 0.000 0.984 128 E HN 0.352 nan 8.360 nan 0.000 0.425 129 D N 3.837 124.210 120.400 -0.047 0.000 2.502 129 D HA -0.041 4.551 4.640 -0.079 0.000 0.249 129 D C -1.475 174.771 176.300 -0.090 0.000 1.188 129 D CA -1.227 52.739 54.000 -0.056 0.000 0.890 129 D CB 0.755 41.559 40.800 0.005 0.000 1.140 129 D HN 0.208 nan 8.370 nan 0.000 0.505 130 P HA -0.029 nan 4.420 nan 0.000 0.261 130 P C 1.123 178.258 177.300 -0.275 0.000 1.268 130 P CA -0.109 62.746 63.100 -0.408 0.000 0.833 130 P CB 0.070 31.181 31.700 -0.983 0.000 1.231 131 Y N 1.210 121.371 120.300 -0.232 0.000 2.081 131 Y HA -0.255 4.239 4.550 -0.092 0.000 0.280 131 Y C 1.454 177.206 175.900 -0.247 0.000 1.163 131 Y CA 1.956 59.936 58.100 -0.200 0.000 1.135 131 Y CB -0.848 37.406 38.460 -0.344 0.000 0.970 131 Y HN -0.154 nan 8.280 nan 0.000 0.498 132 Y N 0.181 120.518 120.300 0.062 0.000 2.471 132 Y HA 0.228 4.735 4.550 -0.073 0.000 0.286 132 Y C 1.399 177.290 175.900 -0.015 0.000 1.188 132 Y CA 0.009 58.105 58.100 -0.008 0.000 1.286 132 Y CB -0.468 38.031 38.460 0.065 0.000 1.072 132 Y HN 0.099 nan 8.280 nan 0.000 0.517 133 G N 0.104 108.947 108.800 0.073 0.000 2.849 133 G HA2 0.395 4.308 3.960 -0.079 0.000 0.174 133 G HA3 0.395 4.308 3.960 -0.079 0.000 0.174 133 G C -0.444 174.516 174.900 0.100 0.000 1.370 133 G CA -0.500 44.642 45.100 0.071 0.000 1.040 133 G HN 0.344 nan 8.290 nan 0.000 0.582 134 N N -2.335 116.446 118.700 0.135 0.000 3.479 134 N HA 0.258 4.951 4.740 -0.079 0.000 0.336 134 N C 0.083 175.756 175.510 0.271 0.000 1.623 134 N CA -0.413 52.734 53.050 0.162 0.000 0.759 134 N CB 0.245 38.778 38.487 0.076 0.000 2.016 134 N HN 0.151 nan 8.380 nan 0.000 0.637 135 D N -0.333 120.157 120.400 0.150 0.000 2.158 135 D HA -0.115 4.477 4.640 -0.079 0.000 0.197 135 D C 1.290 177.692 176.300 0.171 0.000 0.995 135 D CA 1.632 55.713 54.000 0.135 0.000 0.846 135 D CB -0.394 40.412 40.800 0.010 0.000 0.941 135 D HN 0.472 nan 8.370 nan 0.000 0.456 136 S N 0.213 115.983 115.700 0.117 0.000 2.402 136 S HA -0.113 4.310 4.470 -0.079 0.000 0.229 136 S C 1.364 176.022 174.600 0.098 0.000 1.021 136 S CA 0.781 59.036 58.200 0.092 0.000 0.974 136 S CB -0.073 63.162 63.200 0.058 0.000 0.800 136 S HN 0.301 nan 8.310 nan 0.000 0.484 137 D N 0.546 121.005 120.400 0.098 0.000 2.144 137 D HA -0.027 4.566 4.640 -0.079 0.000 0.200 137 D C 1.436 177.708 176.300 -0.046 0.000 0.978 137 D CA 0.918 54.919 54.000 0.001 0.000 0.833 137 D CB -0.202 40.562 40.800 -0.060 0.000 0.961 137 D HN 0.376 nan 8.370 nan 0.000 0.470 138 F N 1.185 121.147 119.950 0.019 0.000 2.206 138 F HA -0.081 4.468 4.527 0.038 0.000 0.298 138 F C 2.487 178.328 175.800 0.069 0.000 1.090 138 F CA 0.717 58.734 58.000 0.029 0.000 1.323 138 F CB -0.148 38.852 39.000 0.001 0.000 1.028 138 F HN -0.141 nan 8.300 nan 0.000 0.492 139 E N 0.068 120.413 120.200 0.243 0.000 2.150 139 E HA -0.143 4.159 4.350 -0.079 0.000 0.193 139 E C 1.998 178.715 176.600 0.194 0.000 0.985 139 E CA 1.861 58.394 56.400 0.222 0.000 0.814 139 E CB -0.463 29.335 29.700 0.164 0.000 0.752 139 E HN 0.205 nan 8.360 nan 0.000 0.466 140 T N -0.325 114.296 114.554 0.110 0.000 2.777 140 T HA -0.084 4.218 4.350 -0.079 0.000 0.266 140 T C 1.835 176.552 174.700 0.030 0.000 1.040 140 T CA 1.246 63.380 62.100 0.056 0.000 1.141 140 T CB -0.263 68.616 68.868 0.018 0.000 0.868 140 T HN 0.019 nan 8.240 nan 0.000 0.444 141 V N 0.788 120.710 119.914 0.014 0.000 2.332 141 V HA -0.196 3.876 4.120 -0.079 0.000 0.248 141 V C 2.008 178.103 176.094 0.001 0.000 1.055 141 V CA 1.757 64.043 62.300 -0.023 0.000 1.038 141 V CB -0.741 31.039 31.823 -0.071 0.000 0.651 141 V HN 0.536 nan 8.190 nan 0.000 0.450 142 Y N 1.003 121.278 120.300 -0.041 0.000 2.097 142 Y HA -0.268 4.203 4.550 -0.132 0.000 0.282 142 Y C 2.752 178.582 175.900 -0.116 0.000 1.152 142 Y CA 2.008 60.061 58.100 -0.079 0.000 1.136 142 Y CB -0.346 38.077 38.460 -0.062 0.000 0.975 142 Y HN 0.189 nan 8.280 nan 0.000 0.498 143 Q N 0.490 120.222 119.800 -0.114 0.000 2.096 143 Q HA -0.256 4.037 4.340 -0.079 0.000 0.204 143 Q C 2.225 178.110 176.000 -0.192 0.000 0.982 143 Q CA 2.127 57.821 55.803 -0.180 0.000 0.850 143 Q CB -0.514 28.224 28.738 0.001 0.000 0.901 143 Q HN 0.707 nan 8.270 nan 0.000 0.422 144 Q N -0.504 119.221 119.800 -0.125 0.000 2.050 144 Q HA -0.141 4.151 4.340 -0.079 0.000 0.202 144 Q C 2.402 178.315 176.000 -0.144 0.000 0.980 144 Q CA 1.518 57.260 55.803 -0.102 0.000 0.840 144 Q CB -0.154 28.543 28.738 -0.068 0.000 0.898 144 Q HN 0.407 nan 8.270 nan 0.000 0.424 145 C N -0.221 118.956 119.300 -0.205 0.000 2.425 145 C HA -0.076 4.336 4.460 -0.079 0.000 0.277 145 C C 2.693 177.518 174.990 -0.275 0.000 1.280 145 C CA 0.323 59.194 59.018 -0.245 0.000 1.744 145 C CB -0.768 26.800 27.740 -0.287 0.000 1.989 145 C HN 0.330 nan 8.230 nan 0.000 0.491 146 V N 0.573 120.256 119.914 -0.386 0.000 2.427 146 V HA -0.183 3.889 4.120 -0.079 0.000 0.248 146 V C 2.626 178.606 176.094 -0.190 0.000 1.051 146 V CA 1.738 63.829 62.300 -0.348 0.000 1.048 146 V CB -0.615 30.914 31.823 -0.489 0.000 0.666 146 V HN 0.496 nan 8.190 nan 0.000 0.456 147 R N -0.909 119.499 120.500 -0.154 0.000 2.062 147 R HA -0.155 4.138 4.340 -0.079 0.000 0.231 147 R C 2.380 178.667 176.300 -0.022 0.000 1.136 147 R CA 1.932 57.988 56.100 -0.073 0.000 0.948 147 R CB -0.662 29.605 30.300 -0.054 0.000 0.845 147 R HN 0.473 nan 8.270 nan 0.000 0.430 148 C N -0.381 118.907 119.300 -0.020 0.000 2.446 148 C HA -0.102 4.311 4.460 -0.079 0.000 0.277 148 C C 2.905 177.924 174.990 0.048 0.000 1.275 148 C CA 0.126 59.171 59.018 0.046 0.000 1.727 148 C CB -0.773 26.986 27.740 0.032 0.000 2.010 148 C HN 0.634 nan 8.230 nan 0.000 0.486 149 C N 0.311 119.615 119.300 0.006 0.000 2.429 149 C HA -0.089 4.323 4.460 -0.079 0.000 0.277 149 C C 2.884 177.937 174.990 0.104 0.000 1.262 149 C CA 0.765 59.851 59.018 0.114 0.000 1.733 149 C CB -1.331 26.460 27.740 0.085 0.000 2.010 149 C HN 0.581 nan 8.230 nan 0.000 0.483 150 R N 1.031 121.534 120.500 0.005 0.000 2.073 150 R HA -0.124 4.168 4.340 -0.079 0.000 0.234 150 R C 2.415 178.724 176.300 0.015 0.000 1.134 150 R CA 1.733 57.820 56.100 -0.022 0.000 0.952 150 R CB -0.571 29.703 30.300 -0.042 0.000 0.850 150 R HN 0.553 nan 8.270 nan 0.000 0.433 151 A N 0.654 123.509 122.820 0.058 0.000 1.930 151 A HA -0.180 4.092 4.320 -0.079 0.000 0.217 151 A C 1.936 179.593 177.584 0.121 0.000 1.175 151 A CA 1.021 53.121 52.037 0.107 0.000 0.627 151 A CB -0.583 18.517 19.000 0.165 0.000 0.815 151 A HN 0.391 nan 8.150 nan 0.000 0.443 152 F N 0.112 119.990 119.950 -0.120 0.000 2.134 152 F HA -0.115 4.367 4.527 -0.075 0.000 0.299 152 F C 1.746 177.446 175.800 -0.165 0.000 1.097 152 F CA 1.565 59.310 58.000 -0.424 0.000 1.264 152 F CB -0.295 38.269 39.000 -0.728 0.000 1.001 152 F HN 0.184 nan 8.300 nan 0.000 0.479 153 L N 1.002 122.130 121.223 -0.157 0.000 2.083 153 L HA -0.179 4.113 4.340 -0.079 0.000 0.209 153 L C 2.194 178.973 176.870 -0.152 0.000 1.083 153 L CA 1.897 56.617 54.840 -0.200 0.000 0.752 153 L CB -0.936 41.033 42.059 -0.149 0.000 0.899 153 L HN 0.227 nan 8.230 nan 0.000 0.433 154 E N -0.625 119.524 120.200 -0.085 0.000 2.204 154 E HA -0.221 4.081 4.350 -0.079 0.000 0.195 154 E C 1.279 177.864 176.600 -0.026 0.000 0.990 154 E CA 1.207 57.587 56.400 -0.032 0.000 0.821 154 E CB -0.019 29.683 29.700 0.004 0.000 0.750 154 E HN 0.523 nan 8.360 nan 0.000 0.477 155 K N -0.080 120.281 120.400 -0.066 0.000 2.387 155 K HA 0.292 4.565 4.320 -0.079 0.000 0.203 155 K C 0.066 176.610 176.600 -0.094 0.000 1.030 155 K CA -0.279 56.000 56.287 -0.014 0.000 1.099 155 K CB 1.330 33.898 32.500 0.114 0.000 0.863 155 K HN -0.051 nan 8.250 nan 0.000 0.529 156 A N 1.518 124.172 122.820 -0.277 0.000 2.425 156 A HA 0.105 4.377 4.320 -0.079 0.000 0.242 156 A C -0.260 177.419 177.584 0.158 0.000 1.077 156 A CA 0.231 52.094 52.037 -0.292 0.000 0.781 156 A CB 0.215 18.992 19.000 -0.371 0.000 1.020 156 A HN 0.307 nan 8.150 nan 0.000 0.494 157 H N 0.000 119.253 119.070 0.304 0.000 2.539 157 H HA 0.000 4.508 4.556 -0.080 0.000 0.296 157 H CA 0.000 56.239 56.048 0.318 0.000 1.023 157 H CB 0.000 29.945 29.762 0.305 0.000 1.292 157 H HN 0.000 nan 8.280 nan 0.000 0.496