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 2i2q_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFSGVKVSPE CLEAFQELKL GKSLRYVVFK MNDTKTEIVV EKKSTDKDFD DATA SEQUENCE TFLGDLPEKD CRYAIYDFEF NLGEGVRNKI IFISWSPDVA PIKSKMVYSS DATA SEQUENCE SKDTLRRAFT GIGTDIQATD FS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.049 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 F N 2.425 122.354 119.950 -0.035 0.000 2.113 3 F HA 0.009 4.536 4.527 0.000 0.000 0.297 3 F C 2.733 178.516 175.800 -0.030 0.000 1.103 3 F CA 2.574 60.556 58.000 -0.029 0.000 1.248 3 F CB -0.468 38.515 39.000 -0.027 0.000 0.999 3 F HN 0.809 nan 8.300 nan 0.000 0.475 4 S N 0.004 115.721 115.700 0.029 0.000 2.399 4 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 4 S C 1.998 176.504 174.600 -0.156 0.000 1.022 4 S CA 1.077 59.232 58.200 -0.075 0.000 0.983 4 S CB -1.242 61.972 63.200 0.022 0.000 0.803 4 S HN 1.109 nan 8.310 nan 0.000 0.480 5 G N 0.160 108.891 108.800 -0.116 0.000 2.155 5 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 5 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 5 G C 0.048 174.900 174.900 -0.079 0.000 0.983 5 G CA 0.245 45.282 45.100 -0.105 0.000 0.676 5 G HN 0.826 nan 8.290 nan 0.000 0.528 6 V N 0.888 120.760 119.914 -0.071 0.000 2.465 6 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 6 V C 0.656 176.712 176.094 -0.063 0.000 1.045 6 V CA -0.285 61.977 62.300 -0.063 0.000 0.938 6 V CB 1.560 33.344 31.823 -0.065 0.000 0.986 6 V HN 0.305 nan 8.190 nan 0.000 0.467 7 K N 3.092 123.462 120.400 -0.050 0.000 2.123 7 K HA 0.652 4.972 4.320 -0.000 0.000 0.259 7 K C -1.106 175.466 176.600 -0.046 0.000 0.960 7 K CA -0.766 55.494 56.287 -0.046 0.000 0.872 7 K CB 2.302 34.787 32.500 -0.026 0.000 1.079 7 K HN 0.401 nan 8.250 nan 0.000 0.440 8 V N 2.683 122.561 119.914 -0.059 0.000 2.364 8 V HA 0.049 4.169 4.120 -0.000 0.000 0.272 8 V C 0.317 176.418 176.094 0.012 0.000 1.036 8 V CA -0.552 61.714 62.300 -0.057 0.000 0.880 8 V CB 1.027 32.765 31.823 -0.141 0.000 0.991 8 V HN 0.946 nan 8.190 nan 0.000 0.460 9 S N 5.954 121.689 115.700 0.059 0.000 2.563 9 S HA 0.159 4.629 4.470 -0.000 0.000 0.284 9 S C -1.572 173.092 174.600 0.106 0.000 1.331 9 S CA -0.575 57.675 58.200 0.083 0.000 1.047 9 S CB 0.798 64.065 63.200 0.110 0.000 0.859 9 S HN 0.544 nan 8.310 nan 0.000 0.514 10 P HA -0.120 nan 4.420 nan 0.000 0.216 10 P C 1.412 178.791 177.300 0.132 0.000 1.150 10 P CA 1.309 64.468 63.100 0.099 0.000 0.837 10 P CB 0.042 31.785 31.700 0.072 0.000 0.786 11 E N -1.027 119.254 120.200 0.135 0.000 2.110 11 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 11 E C 1.512 178.255 176.600 0.238 0.000 0.988 11 E CA 1.131 57.622 56.400 0.153 0.000 0.804 11 E CB -0.348 29.431 29.700 0.131 0.000 0.745 11 E HN 0.166 nan 8.360 nan 0.000 0.458 12 C N 0.368 119.855 119.300 0.311 0.000 2.432 12 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 12 C C 2.600 177.893 174.990 0.504 0.000 1.249 12 C CA 0.494 59.823 59.018 0.518 0.000 1.725 12 C CB -1.007 26.980 27.740 0.412 0.000 2.028 12 C HN 0.468 nan 8.230 nan 0.000 0.477 13 L N 0.547 121.995 121.223 0.375 0.000 2.017 13 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 13 L C 2.884 179.929 176.870 0.292 0.000 1.073 13 L CA 1.537 56.604 54.840 0.379 0.000 0.745 13 L CB -0.905 41.303 42.059 0.248 0.000 0.894 13 L HN 0.370 nan 8.230 nan 0.000 0.432 14 E N 0.784 121.108 120.200 0.207 0.000 2.077 14 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 14 E C 2.158 178.826 176.600 0.114 0.000 0.989 14 E CA 1.600 58.080 56.400 0.134 0.000 0.800 14 E CB 0.055 29.815 29.700 0.100 0.000 0.746 14 E HN 0.423 nan 8.360 nan 0.000 0.452 15 A N 0.445 123.359 122.820 0.157 0.000 1.902 15 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 15 A C 2.119 179.753 177.584 0.084 0.000 1.181 15 A CA 1.327 53.428 52.037 0.107 0.000 0.623 15 A CB -0.915 18.167 19.000 0.137 0.000 0.818 15 A HN 0.405 nan 8.150 nan 0.000 0.443 16 F N 0.565 120.511 119.950 -0.006 0.000 2.102 16 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 16 F C 2.465 178.180 175.800 -0.142 0.000 1.105 16 F CA 2.091 59.965 58.000 -0.211 0.000 1.239 16 F CB -0.195 38.361 39.000 -0.741 0.000 0.991 16 F HN 0.184 nan 8.300 nan 0.000 0.474 17 Q N 0.486 120.235 119.800 -0.085 0.000 2.084 17 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 17 Q C 2.254 178.145 176.000 -0.181 0.000 0.978 17 Q CA 1.881 57.599 55.803 -0.143 0.000 0.844 17 Q CB -0.700 28.057 28.738 0.032 0.000 0.898 17 Q HN 0.654 nan 8.270 nan 0.000 0.426 18 E N 0.608 120.738 120.200 -0.115 0.000 2.077 18 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 18 E C 2.118 178.621 176.600 -0.162 0.000 0.989 18 E CA 0.726 57.061 56.400 -0.108 0.000 0.800 18 E CB -0.110 29.549 29.700 -0.068 0.000 0.746 18 E HN 0.295 nan 8.360 nan 0.000 0.452 19 L N 0.840 121.933 121.223 -0.218 0.000 2.046 19 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 19 L C 2.575 179.275 176.870 -0.284 0.000 1.077 19 L CA 1.766 56.461 54.840 -0.243 0.000 0.747 19 L CB -0.234 41.675 42.059 -0.250 0.000 0.896 19 L HN 0.039 nan 8.230 nan 0.000 0.432 20 K N -0.378 119.766 120.400 -0.427 0.000 2.062 20 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 20 K C 1.970 178.443 176.600 -0.213 0.000 1.051 20 K CA 1.413 57.475 56.287 -0.375 0.000 0.941 20 K CB -0.009 32.138 32.500 -0.588 0.000 0.719 20 K HN 0.394 nan 8.250 nan 0.000 0.440 21 L N -0.985 120.128 121.223 -0.185 0.000 2.298 21 L HA 0.162 4.502 4.340 -0.000 0.000 0.209 21 L C 2.331 179.147 176.870 -0.091 0.000 1.084 21 L CA 0.799 55.574 54.840 -0.110 0.000 0.816 21 L CB 0.014 42.025 42.059 -0.081 0.000 0.967 21 L HN 0.316 nan 8.230 nan 0.000 0.460 22 G N -1.508 107.231 108.800 -0.101 0.000 2.744 22 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.211 22 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.211 22 G C 0.729 175.577 174.900 -0.088 0.000 1.146 22 G CA -0.164 44.887 45.100 -0.082 0.000 0.787 22 G HN 0.119 nan 8.290 nan 0.000 0.534 23 K N 0.294 120.628 120.400 -0.109 0.000 3.088 23 K HA -0.195 4.125 4.320 -0.000 0.000 0.273 23 K C 1.313 177.850 176.600 -0.104 0.000 1.111 23 K CA 1.083 57.305 56.287 -0.108 0.000 0.803 23 K CB -2.406 30.041 32.500 -0.088 0.000 1.226 23 K HN 0.686 nan 8.250 nan 0.000 0.485 24 S N -1.068 114.568 115.700 -0.107 0.000 2.572 24 S HA 0.392 4.861 4.470 -0.000 0.000 0.228 24 S C 0.535 175.062 174.600 -0.123 0.000 0.963 24 S CA -0.599 57.541 58.200 -0.100 0.000 0.939 24 S CB 0.290 63.441 63.200 -0.082 0.000 0.804 24 S HN 0.277 nan 8.310 nan 0.000 0.480 25 L N 0.430 121.563 121.223 -0.150 0.000 2.445 25 L HA 0.590 4.930 4.340 -0.000 0.000 0.262 25 L C 0.627 177.363 176.870 -0.222 0.000 0.974 25 L CA -0.842 53.883 54.840 -0.191 0.000 0.822 25 L CB 2.249 44.198 42.059 -0.183 0.000 1.339 25 L HN -0.028 nan 8.230 nan 0.000 0.409 26 R N 1.561 121.889 120.500 -0.287 0.000 2.146 26 R HA 0.145 4.485 4.340 -0.000 0.000 0.206 26 R C -0.779 175.279 176.300 -0.403 0.000 1.049 26 R CA 0.940 56.836 56.100 -0.340 0.000 1.029 26 R CB 0.351 30.489 30.300 -0.270 0.000 0.949 26 R HN 0.575 nan 8.270 nan 0.000 0.471 27 Y N -3.490 116.605 120.300 -0.342 0.000 2.624 27 Y HA 0.669 5.219 4.550 -0.000 0.000 0.334 27 Y C -1.649 174.160 175.900 -0.151 0.000 1.155 27 Y CA -1.838 56.088 58.100 -0.290 0.000 1.046 27 Y CB 1.111 39.361 38.460 -0.350 0.000 1.316 27 Y HN -0.280 nan 8.280 nan 0.000 0.457 28 V N 2.287 122.270 119.914 0.115 0.000 2.760 28 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 28 V C -1.082 174.887 176.094 -0.207 0.000 1.077 28 V CA -0.904 61.305 62.300 -0.152 0.000 0.910 28 V CB 1.777 33.371 31.823 -0.382 0.000 1.008 28 V HN 0.764 nan 8.190 nan 0.000 0.424 29 V N 4.823 124.603 119.914 -0.223 0.000 2.417 29 V HA 0.586 4.706 4.120 -0.000 0.000 0.291 29 V C -0.712 175.246 176.094 -0.227 0.000 1.024 29 V CA -0.388 61.852 62.300 -0.101 0.000 0.861 29 V CB 1.340 33.179 31.823 0.026 0.000 0.985 29 V HN 0.675 nan 8.190 nan 0.000 0.436 30 F N 3.819 123.921 119.950 0.254 0.000 2.470 30 F HA 0.794 5.321 4.527 0.000 0.000 0.329 30 F C 0.284 176.267 175.800 0.305 0.000 1.072 30 F CA -0.761 57.416 58.000 0.295 0.000 0.989 30 F CB 1.741 40.979 39.000 0.396 0.000 1.193 30 F HN 0.477 nan 8.300 nan 0.000 0.481 31 K N 0.838 121.522 120.400 0.475 0.000 2.533 31 K HA 0.634 4.954 4.320 -0.000 0.000 0.272 31 K C -1.419 175.352 176.600 0.285 0.000 0.985 31 K CA -1.072 55.456 56.287 0.401 0.000 0.876 31 K CB 1.741 34.407 32.500 0.275 0.000 1.452 31 K HN 0.367 nan 8.250 nan 0.000 0.439 32 M N 2.990 122.682 119.600 0.152 0.000 2.235 32 M HA 0.124 4.604 4.480 -0.000 0.000 0.351 32 M C 0.067 176.402 176.300 0.058 0.000 1.178 32 M CA -0.420 54.875 55.300 -0.008 0.000 1.143 32 M CB 0.402 32.854 32.600 -0.247 0.000 1.530 32 M HN 0.849 nan 8.290 nan 0.000 0.461 33 N N 1.819 120.545 118.700 0.044 0.000 2.327 33 N HA 0.052 4.792 4.740 -0.000 0.000 0.257 33 N C 0.137 175.666 175.510 0.031 0.000 1.281 33 N CA -0.235 52.844 53.050 0.048 0.000 0.942 33 N CB 0.355 38.866 38.487 0.041 0.000 1.199 33 N HN 0.412 nan 8.380 nan 0.000 0.532 34 D N -1.082 119.337 120.400 0.031 0.000 2.218 34 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 34 D C 1.153 177.460 176.300 0.012 0.000 0.976 34 D CA 1.995 56.010 54.000 0.025 0.000 0.853 34 D CB -0.446 40.368 40.800 0.024 0.000 0.939 34 D HN 0.819 nan 8.370 nan 0.000 0.481 35 T N -2.130 112.427 114.554 0.006 0.000 3.107 35 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 35 T C 0.769 175.459 174.700 -0.016 0.000 1.096 35 T CA -0.235 61.862 62.100 -0.005 0.000 1.012 35 T CB 0.055 68.919 68.868 -0.006 0.000 0.977 35 T HN 0.062 nan 8.240 nan 0.000 0.527 36 K N 0.890 121.278 120.400 -0.020 0.000 3.117 36 K HA -0.169 4.151 4.320 -0.000 0.000 0.269 36 K C 0.738 177.310 176.600 -0.046 0.000 1.098 36 K CA 1.006 57.267 56.287 -0.043 0.000 0.785 36 K CB -2.445 30.027 32.500 -0.046 0.000 1.242 36 K HN 0.732 nan 8.250 nan 0.000 0.491 37 T N -3.174 111.361 114.554 -0.032 0.000 3.003 37 T HA 0.174 4.524 4.350 -0.000 0.000 0.261 37 T C 0.161 174.845 174.700 -0.026 0.000 1.003 37 T CA -0.176 61.904 62.100 -0.034 0.000 0.917 37 T CB 0.575 69.427 68.868 -0.027 0.000 1.084 37 T HN 0.341 nan 8.240 nan 0.000 0.522 38 E N 0.248 120.440 120.200 -0.012 0.000 2.352 38 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 38 E C -1.658 174.959 176.600 0.029 0.000 0.930 38 E CA -0.867 55.535 56.400 0.004 0.000 0.765 38 E CB 2.149 31.860 29.700 0.018 0.000 1.219 38 E HN 0.257 nan 8.360 nan 0.000 0.434 39 I N 4.191 124.785 120.570 0.041 0.000 2.353 39 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 39 I C 0.183 176.401 176.117 0.169 0.000 0.992 39 I CA -0.699 60.668 61.300 0.111 0.000 1.268 39 I CB 1.225 39.267 38.000 0.070 0.000 1.387 39 I HN 0.332 nan 8.210 nan 0.000 0.478 40 V N 4.497 124.553 119.914 0.238 0.000 3.155 40 V HA 0.579 4.699 4.120 -0.000 0.000 0.313 40 V C -0.367 175.936 176.094 0.349 0.000 1.162 40 V CA -0.785 61.666 62.300 0.251 0.000 1.048 40 V CB 1.955 33.874 31.823 0.160 0.000 1.092 40 V HN 0.331 nan 8.190 nan 0.000 0.447 41 V N 1.451 121.524 119.914 0.264 0.000 2.461 41 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 41 V C 1.134 177.275 176.094 0.079 0.000 1.047 41 V CA 0.654 63.046 62.300 0.153 0.000 0.955 41 V CB 0.664 32.542 31.823 0.091 0.000 0.988 41 V HN 1.149 nan 8.190 nan 0.000 0.471 42 E N 3.904 124.127 120.200 0.038 0.000 2.201 42 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 42 E C 0.629 177.229 176.600 -0.000 0.000 0.957 42 E CA 0.273 56.695 56.400 0.036 0.000 0.858 42 E CB 0.533 30.264 29.700 0.052 0.000 0.816 42 E HN 0.581 nan 8.360 nan 0.000 0.475 43 K N 0.512 120.891 120.400 -0.036 0.000 2.562 43 K HA 0.239 4.559 4.320 -0.000 0.000 0.267 43 K C -2.063 174.488 176.600 -0.082 0.000 0.938 43 K CA -0.802 55.467 56.287 -0.031 0.000 0.840 43 K CB 1.435 33.953 32.500 0.030 0.000 1.390 43 K HN -0.011 nan 8.250 nan 0.000 0.428 44 K N 0.947 121.270 120.400 -0.128 0.000 2.464 44 K HA 0.769 5.089 4.320 -0.000 0.000 0.253 44 K C -1.339 175.057 176.600 -0.339 0.000 0.933 44 K CA -0.847 55.304 56.287 -0.228 0.000 0.801 44 K CB 2.128 34.526 32.500 -0.169 0.000 1.271 44 K HN 0.461 nan 8.250 nan 0.000 0.430 45 S N 0.015 115.352 115.700 -0.604 0.000 2.579 45 S HA 0.359 4.829 4.470 -0.000 0.000 0.272 45 S C -0.041 174.252 174.600 -0.513 0.000 1.141 45 S CA -0.230 57.600 58.200 -0.615 0.000 0.843 45 S CB 1.698 64.343 63.200 -0.925 0.000 1.122 45 S HN 0.783 nan 8.310 nan 0.000 0.468 46 T N -0.938 113.435 114.554 -0.302 0.000 3.054 46 T HA 0.259 4.609 4.350 -0.000 0.000 0.255 46 T C 0.176 174.797 174.700 -0.130 0.000 1.035 46 T CA -0.135 61.844 62.100 -0.202 0.000 0.941 46 T CB -0.188 68.601 68.868 -0.132 0.000 1.026 46 T HN 0.506 nan 8.240 nan 0.000 0.533 47 D N 2.149 122.484 120.400 -0.109 0.000 2.434 47 D HA 0.103 4.743 4.640 -0.000 0.000 0.252 47 D C 0.713 177.081 176.300 0.113 0.000 1.185 47 D CA 0.155 54.171 54.000 0.027 0.000 0.886 47 D CB 1.139 41.996 40.800 0.094 0.000 1.148 47 D HN 0.335 nan 8.370 nan 0.000 0.483 48 K N 1.983 122.448 120.400 0.108 0.000 2.459 48 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 48 K C 0.390 177.148 176.600 0.263 0.000 1.030 48 K CA -0.151 56.230 56.287 0.157 0.000 1.026 48 K CB 0.421 32.975 32.500 0.090 0.000 0.809 48 K HN 0.342 nan 8.250 nan 0.000 0.504 49 D N 0.477 121.024 120.400 0.244 0.000 2.339 49 D HA -0.043 4.597 4.640 -0.000 0.000 0.256 49 D C 0.454 176.960 176.300 0.342 0.000 1.214 49 D CA -0.141 54.012 54.000 0.255 0.000 0.877 49 D CB 0.506 41.409 40.800 0.171 0.000 1.111 49 D HN -0.057 nan 8.370 nan 0.000 0.478 50 F N 3.569 123.648 119.950 0.214 0.000 2.202 50 F HA -0.199 4.327 4.527 -0.000 0.000 0.301 50 F C 1.727 177.602 175.800 0.124 0.000 1.082 50 F CA 1.316 59.422 58.000 0.177 0.000 1.313 50 F CB 0.284 39.332 39.000 0.081 0.000 1.024 50 F HN 0.405 nan 8.300 nan 0.000 0.495 51 D N -0.790 119.693 120.400 0.139 0.000 2.178 51 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 51 D C 2.194 178.449 176.300 -0.076 0.000 0.980 51 D CA 1.810 55.812 54.000 0.004 0.000 0.842 51 D CB -0.452 40.384 40.800 0.060 0.000 0.948 51 D HN 0.297 nan 8.370 nan 0.000 0.472 52 T N 0.709 115.274 114.554 0.017 0.000 2.821 52 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 52 T C 1.643 176.317 174.700 -0.042 0.000 1.046 52 T CA 0.439 62.563 62.100 0.041 0.000 1.139 52 T CB -0.332 68.635 68.868 0.165 0.000 0.871 52 T HN 0.113 nan 8.240 nan 0.000 0.454 53 F N 2.154 121.900 119.950 -0.340 0.000 2.102 53 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 53 F C 1.850 177.202 175.800 -0.746 0.000 1.105 53 F CA 0.992 58.470 58.000 -0.870 0.000 1.239 53 F CB -0.760 37.621 39.000 -1.032 0.000 0.991 53 F HN 0.041 nan 8.300 nan 0.000 0.474 54 L N 0.122 120.765 121.223 -0.966 0.000 2.127 54 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 54 L C 2.701 179.176 176.870 -0.659 0.000 1.089 54 L CA 1.308 55.584 54.840 -0.940 0.000 0.757 54 L CB -1.539 40.170 42.059 -0.584 0.000 0.899 54 L HN 0.379 nan 8.230 nan 0.000 0.434 55 G N -1.155 107.389 108.800 -0.426 0.000 2.509 55 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 55 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 55 G C 0.963 175.692 174.900 -0.286 0.000 1.124 55 G CA 0.424 45.358 45.100 -0.276 0.000 0.776 55 G HN 0.282 nan 8.290 nan 0.000 0.547 56 D N -0.088 120.078 120.400 -0.389 0.000 2.349 56 D HA 0.168 4.808 4.640 -0.000 0.000 0.214 56 D C 0.656 176.689 176.300 -0.446 0.000 1.063 56 D CA -0.017 53.801 54.000 -0.304 0.000 0.847 56 D CB 0.425 41.146 40.800 -0.131 0.000 0.933 56 D HN 0.218 nan 8.370 nan 0.000 0.513 57 L N 1.610 122.422 121.223 -0.685 0.000 2.289 57 L HA 0.362 4.702 4.340 -0.000 0.000 0.285 57 L C -2.142 174.439 176.870 -0.481 0.000 1.049 57 L CA -1.885 52.434 54.840 -0.867 0.000 0.804 57 L CB 1.214 42.261 42.059 -1.687 0.000 1.195 57 L HN -0.321 nan 8.230 nan 0.000 0.428 58 P HA 0.020 nan 4.420 nan 0.000 0.268 58 P C 0.229 177.638 177.300 0.181 0.000 1.205 58 P CA -0.137 62.963 63.100 -0.001 0.000 0.771 58 P CB 0.844 32.563 31.700 0.031 0.000 0.858 59 E N 2.126 122.377 120.200 0.085 0.000 2.170 59 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 59 E C 0.582 177.208 176.600 0.043 0.000 0.981 59 E CA 0.830 57.288 56.400 0.097 0.000 0.830 59 E CB 0.218 29.939 29.700 0.035 0.000 0.775 59 E HN 0.223 nan 8.360 nan 0.000 0.470 60 K N 0.549 120.958 120.400 0.015 0.000 2.438 60 K HA 0.194 4.514 4.320 -0.000 0.000 0.205 60 K C -0.582 175.987 176.600 -0.052 0.000 1.033 60 K CA -0.021 56.249 56.287 -0.029 0.000 1.089 60 K CB 1.062 33.550 32.500 -0.020 0.000 0.857 60 K HN 0.013 nan 8.250 nan 0.000 0.522 61 D N -0.453 119.921 120.400 -0.044 0.000 2.552 61 D HA 0.281 4.921 4.640 -0.000 0.000 0.239 61 D C -0.750 175.438 176.300 -0.186 0.000 1.139 61 D CA -0.504 53.434 54.000 -0.104 0.000 0.914 61 D CB 1.725 42.492 40.800 -0.056 0.000 1.461 61 D HN -0.082 nan 8.370 nan 0.000 0.462 62 C N 1.441 120.469 119.300 -0.453 0.000 2.443 62 C HA 0.820 5.280 4.460 -0.000 0.000 0.369 62 C C 0.229 174.678 174.990 -0.903 0.000 1.241 62 C CA -0.557 58.012 59.018 -0.748 0.000 2.413 62 C CB 0.436 27.502 27.740 -1.124 0.000 2.451 62 C HN 0.427 nan 8.230 nan 0.000 0.595 63 R N -0.259 119.904 120.500 -0.561 0.000 2.733 63 R HA 0.440 4.780 4.340 -0.000 0.000 0.272 63 R C -1.899 174.312 176.300 -0.149 0.000 1.029 63 R CA -0.631 55.316 56.100 -0.256 0.000 0.888 63 R CB 1.021 31.317 30.300 -0.008 0.000 1.251 63 R HN 0.818 nan 8.270 nan 0.000 0.464 64 Y N -0.799 119.688 120.300 0.312 0.000 2.562 64 Y HA 0.832 5.382 4.550 -0.000 0.000 0.343 64 Y C 0.108 176.188 175.900 0.301 0.000 1.025 64 Y CA -0.952 57.277 58.100 0.215 0.000 1.082 64 Y CB 2.527 41.108 38.460 0.201 0.000 1.264 64 Y HN 0.766 nan 8.280 nan 0.000 0.478 65 A N 1.754 124.768 122.820 0.323 0.000 2.612 65 A HA 0.819 5.139 4.320 -0.000 0.000 0.293 65 A C -1.691 176.058 177.584 0.276 0.000 1.075 65 A CA -0.772 51.492 52.037 0.379 0.000 0.680 65 A CB 1.287 20.514 19.000 0.377 0.000 1.279 65 A HN 0.736 nan 8.150 nan 0.000 0.411 66 I N -1.665 119.125 120.570 0.367 0.000 2.545 66 I HA 0.792 4.962 4.170 -0.000 0.000 0.292 66 I C -1.283 174.959 176.117 0.208 0.000 1.040 66 I CA -0.798 60.700 61.300 0.331 0.000 1.068 66 I CB 1.955 40.236 38.000 0.469 0.000 1.251 66 I HN 0.699 nan 8.210 nan 0.000 0.424 67 Y N 3.498 123.825 120.300 0.046 0.000 2.421 67 Y HA 0.360 4.910 4.550 -0.000 0.000 0.339 67 Y C -0.958 174.996 175.900 0.090 0.000 0.996 67 Y CA -0.613 57.455 58.100 -0.054 0.000 1.046 67 Y CB 1.722 40.014 38.460 -0.280 0.000 1.226 67 Y HN 0.698 nan 8.280 nan 0.000 0.445 68 D N 5.670 125.932 120.400 -0.230 0.000 2.422 68 D HA 0.067 4.707 4.640 -0.000 0.000 0.227 68 D C -1.211 175.203 176.300 0.191 0.000 1.190 68 D CA 0.125 54.117 54.000 -0.013 0.000 0.905 68 D CB -0.286 40.436 40.800 -0.129 0.000 1.034 68 D HN 0.326 nan 8.370 nan 0.000 0.507 69 F N 2.996 123.122 119.950 0.295 0.000 2.421 69 F HA 0.305 4.832 4.527 -0.000 0.000 0.358 69 F C 0.228 176.229 175.800 0.335 0.000 1.115 69 F CA -0.633 57.601 58.000 0.389 0.000 1.160 69 F CB 0.663 39.855 39.000 0.321 0.000 1.123 69 F HN 0.208 nan 8.300 nan 0.000 0.508 70 E N 6.688 126.691 120.200 -0.327 0.000 2.191 70 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 70 E C -1.219 175.042 176.600 -0.566 0.000 0.972 70 E CA -0.572 55.623 56.400 -0.342 0.000 0.804 70 E CB 1.642 31.220 29.700 -0.204 0.000 1.110 70 E HN 0.536 nan 8.360 nan 0.000 0.394 71 F N -0.025 119.634 119.950 -0.485 0.000 2.685 71 F HA 0.481 5.007 4.527 -0.000 0.000 0.315 71 F C -1.219 174.490 175.800 -0.152 0.000 1.126 71 F CA -1.190 56.595 58.000 -0.359 0.000 0.950 71 F CB 1.432 40.266 39.000 -0.276 0.000 1.360 71 F HN 0.260 nan 8.300 nan 0.000 0.469 72 N N 1.937 120.654 118.700 0.029 0.000 2.540 72 N HA 0.436 5.176 4.740 -0.000 0.000 0.275 72 N C -0.600 174.963 175.510 0.088 0.000 1.053 72 N CA -0.610 52.420 53.050 -0.033 0.000 0.876 72 N CB 1.342 39.804 38.487 -0.042 0.000 1.284 72 N HN 0.825 nan 8.380 nan 0.000 0.518 73 L N 2.568 123.850 121.223 0.100 0.000 2.554 73 L HA 0.387 4.727 4.340 -0.000 0.000 0.225 73 L C 1.507 178.412 176.870 0.059 0.000 1.104 73 L CA 0.652 55.570 54.840 0.130 0.000 0.866 73 L CB 0.267 42.443 42.059 0.195 0.000 1.047 73 L HN 0.884 nan 8.230 nan 0.000 0.468 74 G N 0.280 109.091 108.800 0.019 0.000 2.380 74 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.197 74 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.197 74 G C 0.773 175.668 174.900 -0.008 0.000 1.001 74 G CA 0.190 45.294 45.100 0.006 0.000 0.668 74 G HN 0.340 nan 8.290 nan 0.000 0.483 75 E N 1.585 121.778 120.200 -0.012 0.000 2.444 75 E HA 0.470 4.820 4.350 -0.000 0.000 0.191 75 E C 0.810 177.383 176.600 -0.044 0.000 1.041 75 E CA 0.796 57.185 56.400 -0.020 0.000 0.883 75 E CB 0.063 29.759 29.700 -0.006 0.000 1.024 75 E HN 1.926 nan 8.360 nan 0.000 0.470 76 G N 0.421 109.181 108.800 -0.067 0.000 2.931 76 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.675 76 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.675 76 G C -0.829 173.979 174.900 -0.153 0.000 1.339 76 G CA -0.449 44.597 45.100 -0.090 0.000 0.866 76 G HN 0.278 nan 8.290 nan 0.000 0.616 77 V N 3.201 123.020 119.914 -0.158 0.000 2.584 77 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 77 V C 0.953 176.862 176.094 -0.309 0.000 1.035 77 V CA 0.812 62.974 62.300 -0.231 0.000 1.172 77 V CB -0.035 31.686 31.823 -0.170 0.000 0.896 77 V HN 0.823 nan 8.190 nan 0.000 0.486 78 R N 4.321 124.491 120.500 -0.549 0.000 2.930 78 R HA 0.651 4.991 4.340 -0.000 0.000 0.257 78 R C -1.059 174.864 176.300 -0.629 0.000 1.107 78 R CA -0.787 54.958 56.100 -0.591 0.000 0.999 78 R CB 1.937 31.806 30.300 -0.718 0.000 1.209 78 R HN 0.950 nan 8.270 nan 0.000 0.486 79 N N -0.304 118.230 118.700 -0.277 0.000 2.396 79 N HA 0.372 5.112 4.740 -0.000 0.000 0.275 79 N C -1.855 173.801 175.510 0.243 0.000 1.218 79 N CA -1.076 51.981 53.050 0.012 0.000 0.812 79 N CB 2.133 40.609 38.487 -0.019 0.000 1.592 79 N HN 0.275 nan 8.380 nan 0.000 0.480 80 K N 0.858 121.505 120.400 0.412 0.000 2.468 80 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 80 K C -0.939 175.855 176.600 0.324 0.000 0.932 80 K CA -0.628 55.879 56.287 0.368 0.000 0.794 80 K CB 2.236 34.991 32.500 0.425 0.000 1.241 80 K HN 0.517 nan 8.250 nan 0.000 0.428 81 I N 4.598 125.318 120.570 0.251 0.000 2.396 81 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 81 I C -0.076 176.224 176.117 0.304 0.000 1.056 81 I CA -0.465 60.989 61.300 0.256 0.000 1.365 81 I CB 0.398 38.542 38.000 0.239 0.000 1.407 81 I HN 0.289 nan 8.210 nan 0.000 0.509 82 I N 7.041 127.801 120.570 0.315 0.000 2.336 82 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 82 I C -0.321 175.999 176.117 0.338 0.000 0.991 82 I CA -0.479 60.994 61.300 0.287 0.000 1.227 82 I CB 0.986 39.108 38.000 0.203 0.000 1.366 82 I HN 0.380 nan 8.210 nan 0.000 0.466 83 F N 7.634 127.724 119.950 0.233 0.000 2.405 83 F HA 0.568 5.095 4.527 0.000 0.000 0.355 83 F C -0.285 175.668 175.800 0.254 0.000 1.121 83 F CA -0.401 57.757 58.000 0.264 0.000 1.112 83 F CB 0.720 39.845 39.000 0.209 0.000 1.126 83 F HN 0.269 nan 8.300 nan 0.000 0.481 84 I N 4.937 125.399 120.570 -0.180 0.000 2.406 84 I HA 0.265 4.434 4.170 -0.000 0.000 0.290 84 I C -0.445 175.708 176.117 0.059 0.000 0.999 84 I CA -0.598 60.738 61.300 0.059 0.000 1.124 84 I CB 1.908 40.023 38.000 0.192 0.000 1.289 84 I HN 0.424 nan 8.210 nan 0.000 0.441 85 S N 6.062 121.906 115.700 0.239 0.000 2.420 85 S HA 0.261 4.731 4.470 -0.000 0.000 0.313 85 S C -0.982 173.745 174.600 0.211 0.000 1.079 85 S CA -0.548 57.832 58.200 0.301 0.000 1.104 85 S CB 0.596 64.002 63.200 0.344 0.000 0.969 85 S HN 0.553 nan 8.310 nan 0.000 0.471 86 W N 4.262 125.527 121.300 -0.059 0.000 2.283 86 W HA 0.439 5.099 4.660 -0.000 0.000 0.317 86 W C -1.174 175.209 176.519 -0.227 0.000 1.042 86 W CA -0.594 56.667 57.345 -0.140 0.000 1.348 86 W CB 0.803 30.161 29.460 -0.169 0.000 1.216 86 W HN 0.423 nan 8.180 nan 0.000 0.404 87 S N 7.695 122.986 115.700 -0.683 0.000 2.389 87 S HA 0.259 4.729 4.470 -0.000 0.000 0.201 87 S C -2.481 171.660 174.600 -0.764 0.000 1.422 87 S CA -0.905 56.921 58.200 -0.623 0.000 1.216 87 S CB 1.499 64.498 63.200 -0.335 0.000 1.130 87 S HN 0.274 nan 8.310 nan 0.000 0.465 88 P HA 0.049 nan 4.420 nan 0.000 0.265 88 P C 0.598 177.594 177.300 -0.508 0.000 1.187 88 P CA 0.064 62.718 63.100 -0.743 0.000 0.766 88 P CB 0.551 31.942 31.700 -0.514 0.000 0.820 89 D N 2.391 122.462 120.400 -0.548 0.000 2.182 89 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 89 D C 1.496 177.674 176.300 -0.203 0.000 0.986 89 D CA 1.094 54.857 54.000 -0.395 0.000 0.847 89 D CB -0.200 40.318 40.800 -0.470 0.000 0.942 89 D HN 0.085 nan 8.370 nan 0.000 0.467 90 V N -0.190 119.616 119.914 -0.180 0.000 3.217 90 V HA 0.252 4.372 4.120 -0.000 0.000 0.264 90 V C 0.883 176.917 176.094 -0.100 0.000 1.135 90 V CA 0.627 62.867 62.300 -0.100 0.000 1.142 90 V CB -0.832 30.950 31.823 -0.067 0.000 0.754 90 V HN 0.347 nan 8.190 nan 0.000 0.484 91 A N 1.348 124.080 122.820 -0.147 0.000 2.483 91 A HA 0.436 4.756 4.320 -0.000 0.000 0.238 91 A C -2.200 175.334 177.584 -0.083 0.000 1.070 91 A CA -0.839 51.123 52.037 -0.124 0.000 0.770 91 A CB -0.456 18.433 19.000 -0.185 0.000 1.008 91 A HN 0.401 nan 8.150 nan 0.000 0.497 92 P HA -0.005 nan 4.420 nan 0.000 0.266 92 P C 0.964 178.251 177.300 -0.021 0.000 1.195 92 P CA -0.172 62.913 63.100 -0.025 0.000 0.768 92 P CB 0.370 32.066 31.700 -0.007 0.000 0.838 93 I N 4.121 124.682 120.570 -0.014 0.000 2.264 93 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 93 I C 2.016 178.141 176.117 0.013 0.000 1.111 93 I CA 1.784 63.080 61.300 -0.006 0.000 1.382 93 I CB -0.460 37.539 38.000 -0.002 0.000 1.060 93 I HN 0.327 nan 8.210 nan 0.000 0.418 94 K N -0.415 119.997 120.400 0.019 0.000 2.063 94 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 94 K C 2.357 178.993 176.600 0.060 0.000 1.048 94 K CA 1.796 58.103 56.287 0.034 0.000 0.928 94 K CB -0.348 32.169 32.500 0.029 0.000 0.713 94 K HN 0.377 nan 8.250 nan 0.000 0.442 95 S N 0.455 116.194 115.700 0.066 0.000 2.355 95 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 95 S C 1.667 176.367 174.600 0.165 0.000 1.031 95 S CA 1.324 59.606 58.200 0.138 0.000 0.993 95 S CB -0.065 63.184 63.200 0.082 0.000 0.859 95 S HN 0.327 nan 8.310 nan 0.000 0.453 96 K N 0.362 120.792 120.400 0.051 0.000 2.063 96 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 96 K C 2.253 178.906 176.600 0.090 0.000 1.048 96 K CA 1.398 57.703 56.287 0.029 0.000 0.928 96 K CB -0.223 32.259 32.500 -0.030 0.000 0.713 96 K HN 0.359 nan 8.250 nan 0.000 0.442 97 M N 0.493 120.139 119.600 0.077 0.000 2.099 97 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 97 M C 2.383 178.743 176.300 0.099 0.000 1.067 97 M CA 1.356 56.702 55.300 0.077 0.000 1.124 97 M CB -0.777 31.856 32.600 0.055 0.000 1.353 97 M HN -0.052 nan 8.290 nan 0.000 0.410 98 V N -0.648 119.327 119.914 0.101 0.000 2.287 98 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 98 V C 2.232 178.361 176.094 0.057 0.000 1.053 98 V CA 1.814 64.148 62.300 0.056 0.000 1.027 98 V CB -0.975 30.858 31.823 0.016 0.000 0.646 98 V HN 0.282 nan 8.190 nan 0.000 0.447 99 Y N 0.095 120.426 120.300 0.052 0.000 2.224 99 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 99 Y C 2.947 178.968 175.900 0.201 0.000 1.146 99 Y CA 1.822 59.974 58.100 0.086 0.000 1.182 99 Y CB -0.578 37.810 38.460 -0.120 0.000 0.983 99 Y HN 0.221 nan 8.280 nan 0.000 0.524 100 S N -0.924 114.934 115.700 0.262 0.000 2.368 100 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 100 S C 2.275 176.972 174.600 0.161 0.000 1.030 100 S CA 1.761 60.081 58.200 0.200 0.000 0.999 100 S CB -0.492 62.782 63.200 0.123 0.000 0.844 100 S HN 0.422 nan 8.310 nan 0.000 0.459 101 S N 0.782 116.561 115.700 0.131 0.000 2.423 101 S HA 0.038 4.508 4.470 -0.000 0.000 0.231 101 S C 1.838 176.496 174.600 0.096 0.000 1.014 101 S CA 1.136 59.401 58.200 0.108 0.000 0.965 101 S CB -0.178 63.086 63.200 0.107 0.000 0.785 101 S HN 0.581 nan 8.310 nan 0.000 0.495 102 S N 0.561 116.325 115.700 0.107 0.000 2.535 102 S HA 0.172 4.642 4.470 -0.000 0.000 0.214 102 S C 1.544 176.155 174.600 0.018 0.000 0.980 102 S CA -0.152 58.085 58.200 0.060 0.000 0.907 102 S CB 0.159 63.383 63.200 0.040 0.000 0.790 102 S HN 0.443 nan 8.310 nan 0.000 0.510 103 K N 2.120 122.587 120.400 0.112 0.000 2.009 103 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 103 K C 1.036 177.507 176.600 -0.214 0.000 1.049 103 K CA 1.829 58.096 56.287 -0.033 0.000 0.929 103 K CB -0.173 32.469 32.500 0.236 0.000 0.714 103 K HN 0.133 nan 8.250 nan 0.000 0.440 104 D N 0.068 120.383 120.400 -0.141 0.000 2.182 104 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 104 D C 1.779 177.926 176.300 -0.256 0.000 0.986 104 D CA 1.357 55.236 54.000 -0.201 0.000 0.847 104 D CB -0.389 40.339 40.800 -0.120 0.000 0.942 104 D HN 0.317 nan 8.370 nan 0.000 0.467 105 T N 1.128 115.552 114.554 -0.218 0.000 2.684 105 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 105 T C 1.900 176.373 174.700 -0.378 0.000 1.036 105 T CA 0.683 62.642 62.100 -0.235 0.000 1.148 105 T CB -0.251 68.514 68.868 -0.172 0.000 0.863 105 T HN 0.054 nan 8.240 nan 0.000 0.436 106 L N 0.907 121.834 121.223 -0.492 0.000 2.068 106 L HA 0.179 4.519 4.340 -0.000 0.000 0.204 106 L C 2.459 178.788 176.870 -0.901 0.000 1.076 106 L CA 1.588 55.990 54.840 -0.730 0.000 0.753 106 L CB -0.545 41.071 42.059 -0.738 0.000 0.910 106 L HN -0.034 nan 8.230 nan 0.000 0.439 107 R N 0.760 120.787 120.500 -0.788 0.000 2.103 107 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 107 R C 2.419 178.364 176.300 -0.592 0.000 1.142 107 R CA 2.158 57.711 56.100 -0.912 0.000 0.960 107 R CB -0.539 29.212 30.300 -0.916 0.000 0.858 107 R HN 0.605 nan 8.270 nan 0.000 0.439 108 R N -0.600 119.632 120.500 -0.446 0.000 2.280 108 R HA 0.125 4.465 4.340 -0.000 0.000 0.207 108 R C 1.685 177.812 176.300 -0.288 0.000 1.043 108 R CA 1.175 57.097 56.100 -0.297 0.000 1.006 108 R CB -0.286 29.885 30.300 -0.216 0.000 0.885 108 R HN 0.196 nan 8.270 nan 0.000 0.467 109 A N 0.766 123.315 122.820 -0.452 0.000 2.072 109 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 109 A C -0.091 177.354 177.584 -0.231 0.000 1.156 109 A CA 0.147 51.951 52.037 -0.389 0.000 0.701 109 A CB 0.014 18.678 19.000 -0.560 0.000 0.816 109 A HN 0.223 nan 8.150 nan 0.000 0.458 110 F N 0.810 120.523 119.950 -0.395 0.000 2.420 110 F HA 0.491 5.018 4.527 -0.000 0.000 0.342 110 F C 0.819 176.474 175.800 -0.242 0.000 1.113 110 F CA -1.293 56.353 58.000 -0.590 0.000 1.059 110 F CB 1.149 39.441 39.000 -1.180 0.000 1.128 110 F HN 0.042 nan 8.300 nan 0.000 0.475 111 T N -1.878 112.799 114.554 0.205 0.000 2.940 111 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 111 T C 0.700 175.594 174.700 0.324 0.000 1.033 111 T CA -0.221 61.998 62.100 0.200 0.000 1.033 111 T CB 1.669 70.632 68.868 0.160 0.000 1.079 111 T HN 1.237 nan 8.240 nan 0.000 0.496 112 G N 1.013 109.948 108.800 0.224 0.000 2.141 112 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.242 112 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.242 112 G C 0.097 175.151 174.900 0.256 0.000 0.982 112 G CA -0.169 45.064 45.100 0.222 0.000 0.662 112 G HN 0.793 nan 8.290 nan 0.000 0.527 113 I N 1.637 122.364 120.570 0.261 0.000 2.598 113 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 113 I C 1.778 178.015 176.117 0.199 0.000 1.140 113 I CA 1.055 62.516 61.300 0.268 0.000 1.420 113 I CB 0.654 38.791 38.000 0.228 0.000 1.387 113 I HN 0.121 nan 8.210 nan 0.000 0.553 114 G N 5.371 114.298 108.800 0.212 0.000 2.595 114 G HA2 0.061 4.021 3.960 -0.000 0.000 0.213 114 G HA3 0.061 4.021 3.960 -0.000 0.000 0.213 114 G C 0.409 175.401 174.900 0.152 0.000 1.141 114 G CA 0.299 45.505 45.100 0.178 0.000 0.806 114 G HN 0.567 nan 8.290 nan 0.000 0.530 115 T N 0.028 114.684 114.554 0.170 0.000 3.041 115 T HA 0.403 4.753 4.350 -0.000 0.000 0.321 115 T C -2.188 172.619 174.700 0.180 0.000 1.184 115 T CA -0.621 61.558 62.100 0.132 0.000 1.050 115 T CB 2.664 71.582 68.868 0.083 0.000 1.159 115 T HN -0.046 nan 8.240 nan 0.000 0.469 116 D N 1.807 122.301 120.400 0.156 0.000 2.217 116 D HA 0.598 5.238 4.640 -0.000 0.000 0.243 116 D C -0.593 175.814 176.300 0.178 0.000 1.054 116 D CA -0.401 53.729 54.000 0.216 0.000 0.838 116 D CB 0.741 41.635 40.800 0.157 0.000 1.162 116 D HN 0.233 nan 8.370 nan 0.000 0.472 117 I N 2.498 123.201 120.570 0.222 0.000 2.498 117 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 117 I C -0.576 175.652 176.117 0.186 0.000 1.032 117 I CA -0.747 60.649 61.300 0.160 0.000 1.073 117 I CB 1.802 39.880 38.000 0.129 0.000 1.251 117 I HN 0.333 nan 8.210 nan 0.000 0.426 118 Q N 4.772 124.651 119.800 0.133 0.000 2.333 118 Q HA 0.739 5.079 4.340 -0.000 0.000 0.268 118 Q C -1.235 174.800 176.000 0.059 0.000 1.007 118 Q CA -0.450 55.419 55.803 0.111 0.000 0.810 118 Q CB 1.851 30.639 28.738 0.084 0.000 1.264 118 Q HN 0.747 nan 8.270 nan 0.000 0.452 119 A N 3.375 126.217 122.820 0.037 0.000 2.304 119 A HA 0.701 5.021 4.320 -0.000 0.000 0.314 119 A C -0.842 176.567 177.584 -0.292 0.000 1.187 119 A CA -0.583 51.434 52.037 -0.033 0.000 0.810 119 A CB 1.267 20.360 19.000 0.155 0.000 1.183 119 A HN 0.662 nan 8.150 nan 0.000 0.487 120 T N 2.625 116.985 114.554 -0.324 0.000 2.893 120 T HA 0.338 4.688 4.350 -0.000 0.000 0.324 120 T C -0.857 173.424 174.700 -0.699 0.000 1.082 120 T CA -0.121 61.641 62.100 -0.564 0.000 0.983 120 T CB 0.575 69.165 68.868 -0.465 0.000 1.005 120 T HN 0.729 nan 8.240 nan 0.000 0.475 121 D N 1.876 121.800 120.400 -0.794 0.000 2.264 121 D HA 0.490 5.130 4.640 -0.000 0.000 0.249 121 D C -0.725 175.198 176.300 -0.628 0.000 1.070 121 D CA -0.322 53.364 54.000 -0.524 0.000 0.912 121 D CB 0.579 41.159 40.800 -0.367 0.000 1.193 121 D HN 0.230 nan 8.370 nan 0.000 0.427 122 F N 0.905 120.797 119.950 -0.095 0.000 2.507 122 F HA 0.401 4.928 4.527 -0.000 0.000 0.327 122 F C 1.186 176.961 175.800 -0.042 0.000 1.068 122 F CA -0.862 57.094 58.000 -0.073 0.000 0.965 122 F CB 1.530 40.497 39.000 -0.055 0.000 1.192 122 F HN 0.172 nan 8.300 nan 0.000 0.476 123 S N 0.000 115.787 115.700 0.145 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.247 58.200 0.079 0.000 1.107 123 S CB 0.000 63.231 63.200 0.051 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517