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 1ogc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 K N 1.411 121.774 120.400 -0.062 0.000 2.322 2 K HA 0.251 4.571 4.320 0.000 0.000 0.283 2 K C 0.305 176.829 176.600 -0.128 0.000 1.042 2 K CA 0.084 56.322 56.287 -0.082 0.000 0.958 2 K CB 0.980 33.449 32.500 -0.052 0.000 0.984 2 K HN 0.530 nan 8.250 nan 0.000 0.473 3 K N 2.012 122.265 120.400 -0.246 0.000 2.067 3 K HA -0.007 4.313 4.320 0.000 0.000 0.203 3 K C 0.416 176.782 176.600 -0.390 0.000 1.048 3 K CA 0.870 56.910 56.287 -0.412 0.000 0.954 3 K CB 0.056 32.110 32.500 -0.744 0.000 0.737 3 K HN 0.599 nan 8.250 nan 0.000 0.444 4 H N -1.034 118.038 119.070 0.002 0.000 2.737 4 H HA 0.498 5.054 4.556 0.000 0.000 0.358 4 H C 0.596 175.927 175.328 0.006 0.000 1.187 4 H CA -0.137 55.914 56.048 0.005 0.000 1.221 4 H CB 1.373 31.139 29.762 0.007 0.000 1.799 4 H HN 0.364 nan 8.280 nan 0.000 0.568 5 G N 0.079 108.968 108.800 0.148 0.000 2.710 5 G HA2 -0.201 3.759 3.960 0.000 0.000 0.668 5 G HA3 -0.201 3.759 3.960 0.000 0.000 0.668 5 G C -0.369 174.563 174.900 0.052 0.000 1.320 5 G CA -0.435 44.714 45.100 0.082 0.000 0.860 5 G HN 0.709 nan 8.290 nan 0.000 0.538 6 I N 0.069 120.663 120.570 0.040 0.000 2.872 6 I HA 0.164 4.334 4.170 0.000 0.000 0.291 6 I C 1.889 178.015 176.117 0.016 0.000 1.216 6 I CA -0.127 61.191 61.300 0.029 0.000 1.424 6 I CB 0.744 38.763 38.000 0.031 0.000 1.351 6 I HN 0.743 nan 8.210 nan 0.000 0.592 7 L N 7.113 128.341 121.223 0.009 0.000 2.131 7 L HA 0.040 4.380 4.340 0.000 0.000 0.206 7 L C 1.151 178.008 176.870 -0.022 0.000 1.087 7 L CA 1.145 55.981 54.840 -0.006 0.000 0.767 7 L CB -0.567 41.490 42.059 -0.003 0.000 0.917 7 L HN 0.644 nan 8.230 nan 0.000 0.441 8 N N -0.164 118.526 118.700 -0.016 0.000 2.452 8 N HA -0.082 4.658 4.740 0.000 0.000 0.266 8 N C 1.252 176.719 175.510 -0.071 0.000 1.209 8 N CA 0.722 53.748 53.050 -0.040 0.000 0.929 8 N CB 1.147 39.637 38.487 0.005 0.000 1.063 8 N HN 0.453 nan 8.380 nan 0.000 0.472 9 S N 4.192 119.793 115.700 -0.164 0.000 2.370 9 S HA -0.188 4.283 4.470 0.000 0.000 0.226 9 S C 1.467 175.993 174.600 -0.123 0.000 1.033 9 S CA 0.913 59.010 58.200 -0.172 0.000 1.011 9 S CB -0.472 62.583 63.200 -0.241 0.000 0.852 9 S HN 0.684 nan 8.310 nan 0.000 0.457 10 H N 1.997 121.076 119.070 0.014 0.000 2.321 10 H HA 0.102 4.658 4.556 0.000 0.000 0.300 10 H C 2.287 177.625 175.328 0.017 0.000 1.087 10 H CA 1.511 57.568 56.048 0.015 0.000 1.319 10 H CB -0.712 29.060 29.762 0.016 0.000 1.379 10 H HN 0.366 nan 8.280 nan 0.000 0.501 11 L N 0.209 121.510 121.223 0.130 0.000 2.093 11 L HA -0.103 4.237 4.340 0.000 0.000 0.208 11 L C 2.891 179.795 176.870 0.056 0.000 1.085 11 L CA 0.816 55.706 54.840 0.083 0.000 0.755 11 L CB -0.564 41.535 42.059 0.067 0.000 0.904 11 L HN 0.218 nan 8.230 nan 0.000 0.435 12 A N 0.521 123.364 122.820 0.038 0.000 1.908 12 A HA -0.249 4.071 4.320 0.000 0.000 0.218 12 A C 2.309 179.914 177.584 0.035 0.000 1.181 12 A CA 1.877 53.931 52.037 0.029 0.000 0.627 12 A CB -0.368 18.639 19.000 0.012 0.000 0.818 12 A HN 0.351 nan 8.150 nan 0.000 0.445 13 K N -0.589 119.836 120.400 0.041 0.000 2.097 13 K HA -0.063 4.257 4.320 0.000 0.000 0.206 13 K C 1.771 178.397 176.600 0.043 0.000 1.049 13 K CA 1.269 57.582 56.287 0.043 0.000 0.933 13 K CB -0.266 32.267 32.500 0.056 0.000 0.717 13 K HN 0.388 nan 8.250 nan 0.000 0.442 14 I N 1.395 121.995 120.570 0.049 0.000 2.202 14 I HA -0.220 3.950 4.170 0.000 0.000 0.242 14 I C 2.246 178.385 176.117 0.036 0.000 1.091 14 I CA 1.430 62.755 61.300 0.041 0.000 1.368 14 I CB -0.951 37.076 38.000 0.044 0.000 1.058 14 I HN 0.172 nan 8.210 nan 0.000 0.410 15 L N 0.663 121.910 121.223 0.039 0.000 2.083 15 L HA -0.173 4.167 4.340 0.000 0.000 0.209 15 L C 2.800 179.693 176.870 0.038 0.000 1.083 15 L CA 1.273 56.135 54.840 0.038 0.000 0.752 15 L CB -0.763 41.320 42.059 0.041 0.000 0.899 15 L HN 0.181 nan 8.230 nan 0.000 0.433 16 A N -0.358 122.485 122.820 0.037 0.000 1.986 16 A HA -0.245 4.075 4.320 0.000 0.000 0.220 16 A C 1.837 179.442 177.584 0.036 0.000 1.171 16 A CA 2.079 54.139 52.037 0.037 0.000 0.640 16 A CB -0.408 18.611 19.000 0.033 0.000 0.811 16 A HN 0.379 nan 8.150 nan 0.000 0.451 17 D N -0.679 119.740 120.400 0.033 0.000 2.350 17 D HA 0.153 4.793 4.640 0.000 0.000 0.213 17 D C 0.309 176.627 176.300 0.030 0.000 1.031 17 D CA -0.011 54.007 54.000 0.030 0.000 0.861 17 D CB -0.065 40.750 40.800 0.024 0.000 0.926 17 D HN 0.379 nan 8.370 nan 0.000 0.520 18 L N 0.998 122.240 121.223 0.032 0.000 2.499 18 L HA 0.193 4.533 4.340 0.000 0.000 0.273 18 L C 1.200 178.095 176.870 0.041 0.000 1.195 18 L CA 0.041 54.899 54.840 0.030 0.000 0.882 18 L CB 0.659 42.735 42.059 0.029 0.000 1.133 18 L HN -0.090 nan 8.230 nan 0.000 0.483 19 G N 1.166 109.988 108.800 0.037 0.000 2.644 19 G HA2 0.224 4.184 3.960 0.000 0.000 0.307 19 G HA3 0.224 4.184 3.960 0.000 0.000 0.307 19 G C -1.064 173.876 174.900 0.067 0.000 1.250 19 G CA -0.568 44.566 45.100 0.058 0.000 0.996 19 G HN 0.694 nan 8.290 nan 0.000 0.489 20 H N -0.194 118.856 119.070 -0.033 0.000 3.070 20 H HA 0.095 4.651 4.556 -0.000 0.000 0.313 20 H C 1.410 176.710 175.328 -0.047 0.000 0.997 20 H CA 1.870 57.883 56.048 -0.059 0.000 1.438 20 H CB 0.426 30.135 29.762 -0.089 0.000 1.455 20 H HN 0.997 nan 8.280 nan 0.000 0.575 21 T N 0.709 115.028 114.554 -0.391 0.000 5.979 21 T HA -0.208 4.142 4.350 0.000 0.000 0.273 21 T C -0.061 174.539 174.700 -0.167 0.000 2.195 21 T CA 0.840 62.728 62.100 -0.353 0.000 3.693 21 T CB -1.661 66.964 68.868 -0.405 0.000 0.944 21 T HN 0.639 nan 8.240 nan 0.000 1.117 22 D N 2.307 122.647 120.400 -0.100 0.000 2.399 22 D HA 0.539 5.179 4.640 0.000 0.000 0.241 22 D C 0.444 176.705 176.300 -0.065 0.000 1.133 22 D CA 0.206 54.168 54.000 -0.064 0.000 0.890 22 D CB 0.898 41.680 40.800 -0.030 0.000 1.201 22 D HN 0.635 nan 8.370 nan 0.000 0.432 23 K N 1.066 121.428 120.400 -0.062 0.000 2.316 23 K HA 0.658 4.978 4.320 0.000 0.000 0.251 23 K C -0.288 176.285 176.600 -0.045 0.000 0.934 23 K CA -0.787 55.462 56.287 -0.064 0.000 0.802 23 K CB 2.077 34.523 32.500 -0.090 0.000 1.171 23 K HN 0.412 nan 8.250 nan 0.000 0.426 24 I N -1.845 118.707 120.570 -0.030 0.000 2.785 24 I HA 0.638 4.808 4.170 0.000 0.000 0.302 24 I C -0.888 175.234 176.117 0.007 0.000 1.069 24 I CA -1.284 60.012 61.300 -0.007 0.000 1.045 24 I CB 1.988 39.996 38.000 0.014 0.000 1.236 24 I HN 0.167 nan 8.210 nan 0.000 0.429 25 V N 5.233 125.164 119.914 0.029 0.000 2.555 25 V HA 0.516 4.636 4.120 0.000 0.000 0.302 25 V C -0.064 176.109 176.094 0.131 0.000 1.038 25 V CA -0.494 61.854 62.300 0.080 0.000 0.887 25 V CB 1.909 33.764 31.823 0.053 0.000 0.991 25 V HN 0.546 nan 8.190 nan 0.000 0.434 26 I N 3.621 124.317 120.570 0.210 0.000 2.378 26 I HA 0.774 4.944 4.170 0.000 0.000 0.291 26 I C 0.227 176.544 176.117 0.334 0.000 0.992 26 I CA -0.323 61.117 61.300 0.233 0.000 1.154 26 I CB 1.706 39.832 38.000 0.209 0.000 1.315 26 I HN 0.737 nan 8.210 nan 0.000 0.448 27 A N 4.505 127.483 122.820 0.264 0.000 2.430 27 A HA 0.714 5.034 4.320 0.000 0.000 0.300 27 A C -1.001 176.696 177.584 0.188 0.000 1.124 27 A CA -0.722 51.452 52.037 0.229 0.000 0.766 27 A CB 1.331 20.430 19.000 0.165 0.000 1.328 27 A HN 0.747 nan 8.150 nan 0.000 0.424 28 D N 0.057 120.515 120.400 0.096 0.000 2.447 28 D HA 0.471 5.111 4.640 0.000 0.000 0.265 28 D C 1.010 177.314 176.300 0.007 0.000 1.250 28 D CA 0.137 54.159 54.000 0.038 0.000 1.046 28 D CB 0.572 41.327 40.800 -0.074 0.000 1.095 28 D HN 0.506 nan 8.370 nan 0.000 0.555 29 A N -0.887 121.903 122.820 -0.050 0.000 2.168 29 A HA 0.188 4.508 4.320 0.000 0.000 0.215 29 A C 1.851 179.348 177.584 -0.146 0.000 1.152 29 A CA 1.235 53.224 52.037 -0.080 0.000 0.716 29 A CB -1.017 17.914 19.000 -0.114 0.000 0.794 29 A HN 0.649 nan 8.150 nan 0.000 0.465 30 G N -1.321 107.371 108.800 -0.180 0.000 2.939 30 G HA2 0.351 4.311 3.960 0.000 0.000 0.216 30 G HA3 0.351 4.311 3.960 0.000 0.000 0.216 30 G C 0.375 175.231 174.900 -0.074 0.000 1.125 30 G CA -0.164 44.841 45.100 -0.159 0.000 0.766 30 G HN 0.375 nan 8.290 nan 0.000 0.541 31 L N 3.254 124.461 121.223 -0.027 0.000 2.513 31 L HA 0.298 4.638 4.340 0.000 0.000 0.272 31 L C -1.587 175.304 176.870 0.036 0.000 1.187 31 L CA -1.483 53.384 54.840 0.044 0.000 0.895 31 L CB 0.229 42.353 42.059 0.109 0.000 1.147 31 L HN -0.040 nan 8.230 nan 0.000 0.483 32 P HA 0.131 nan 4.420 nan 0.000 0.278 32 P C -1.206 176.106 177.300 0.020 0.000 1.238 32 P CA -0.327 62.785 63.100 0.020 0.000 0.794 32 P CB 1.284 32.995 31.700 0.017 0.000 0.955 33 V N 5.057 124.977 119.914 0.010 0.000 2.370 33 V HA 0.249 4.369 4.120 0.000 0.000 0.279 33 V C -1.872 174.218 176.094 -0.008 0.000 1.029 33 V CA -1.587 60.715 62.300 0.003 0.000 0.870 33 V CB 0.735 32.560 31.823 0.003 0.000 0.984 33 V HN 0.584 nan 8.190 nan 0.000 0.451 34 P HA 0.123 nan 4.420 nan 0.000 0.269 34 P C -0.435 176.854 177.300 -0.019 0.000 1.209 34 P CA -0.276 62.811 63.100 -0.022 0.000 0.776 34 P CB 0.357 32.036 31.700 -0.035 0.000 0.876 35 D N 1.288 121.678 120.400 -0.017 0.000 2.455 35 D HA 0.221 4.861 4.640 0.000 0.000 0.241 35 D C 1.498 177.788 176.300 -0.017 0.000 1.138 35 D CA 1.433 55.424 54.000 -0.015 0.000 0.877 35 D CB 0.591 41.383 40.800 -0.013 0.000 1.187 35 D HN 0.691 nan 8.370 nan 0.000 0.451 36 G N 1.096 109.887 108.800 -0.016 0.000 2.234 36 G HA2 -0.256 3.704 3.960 0.000 0.000 0.235 36 G HA3 -0.256 3.704 3.960 0.000 0.000 0.235 36 G C 0.267 175.156 174.900 -0.018 0.000 0.997 36 G CA -0.023 45.067 45.100 -0.016 0.000 0.623 36 G HN 0.508 nan 8.290 nan 0.000 0.514 37 V N 2.320 122.222 119.914 -0.020 0.000 2.407 37 V HA 0.625 4.745 4.120 0.000 0.000 0.278 37 V C 0.803 176.888 176.094 -0.017 0.000 1.037 37 V CA -0.596 61.692 62.300 -0.020 0.000 0.900 37 V CB 1.524 33.331 31.823 -0.025 0.000 0.983 37 V HN 0.545 nan 8.190 nan 0.000 0.459 38 L N 5.626 126.840 121.223 -0.015 0.000 2.499 38 L HA 0.232 4.572 4.340 0.000 0.000 0.273 38 L C 0.216 177.076 176.870 -0.016 0.000 1.195 38 L CA 0.770 55.600 54.840 -0.017 0.000 0.882 38 L CB 0.141 42.192 42.059 -0.014 0.000 1.133 38 L HN 0.714 nan 8.230 nan 0.000 0.483 39 K N 6.482 126.868 120.400 -0.023 0.000 2.274 39 K HA 0.479 4.799 4.320 0.000 0.000 0.262 39 K C -1.363 175.215 176.600 -0.037 0.000 0.961 39 K CA -0.553 55.724 56.287 -0.017 0.000 0.833 39 K CB 0.814 33.307 32.500 -0.012 0.000 1.102 39 K HN 0.720 nan 8.250 nan 0.000 0.436 40 I N 3.708 124.268 120.570 -0.018 0.000 2.390 40 I HA 0.113 4.283 4.170 0.000 0.000 0.283 40 I C -0.558 175.565 176.117 0.011 0.000 1.016 40 I CA -0.770 60.512 61.300 -0.030 0.000 1.151 40 I CB 1.439 39.445 38.000 0.010 0.000 1.293 40 I HN 0.531 nan 8.210 nan 0.000 0.458 41 D N 7.023 127.424 120.400 0.002 0.000 2.347 41 D HA 0.280 4.920 4.640 0.000 0.000 0.235 41 D C 0.519 176.850 176.300 0.052 0.000 1.149 41 D CA -0.045 53.974 54.000 0.031 0.000 0.850 41 D CB 1.467 42.281 40.800 0.022 0.000 1.061 41 D HN 0.465 nan 8.370 nan 0.000 0.487 42 L N 2.244 123.506 121.223 0.065 0.000 2.590 42 L HA 0.069 4.409 4.340 0.000 0.000 0.227 42 L C 1.196 178.104 176.870 0.063 0.000 1.099 42 L CA -0.172 54.709 54.840 0.069 0.000 0.872 42 L CB -0.079 42.022 42.059 0.069 0.000 1.088 42 L HN 0.295 nan 8.230 nan 0.000 0.479 43 S N -0.028 115.713 115.700 0.069 0.000 2.563 43 S HA 0.052 4.522 4.470 0.000 0.000 0.284 43 S C 0.713 175.345 174.600 0.054 0.000 1.331 43 S CA -0.161 58.082 58.200 0.072 0.000 1.047 43 S CB 1.403 64.662 63.200 0.098 0.000 0.859 43 S HN 0.252 nan 8.310 nan 0.000 0.514 44 L N 1.284 122.531 121.223 0.040 0.000 2.586 44 L HA 0.401 4.741 4.340 0.000 0.000 0.204 44 L C 0.468 177.343 176.870 0.008 0.000 1.053 44 L CA 0.282 55.136 54.840 0.023 0.000 0.856 44 L CB 0.106 42.173 42.059 0.013 0.000 1.192 44 L HN 1.008 nan 8.230 nan 0.000 0.484 45 K N -1.134 119.261 120.400 -0.008 0.000 2.615 45 K HA 0.420 4.740 4.320 0.000 0.000 0.291 45 K C -2.890 173.642 176.600 -0.114 0.000 1.017 45 K CA -1.762 54.491 56.287 -0.058 0.000 0.882 45 K CB 0.720 33.178 32.500 -0.070 0.000 1.522 45 K HN -0.352 nan 8.250 nan 0.000 0.412 46 P HA -0.017 nan 4.420 nan 0.000 0.258 46 P C 0.536 177.692 177.300 -0.240 0.000 1.172 46 P CA 2.002 64.770 63.100 -0.553 0.000 0.762 46 P CB 0.312 31.370 31.700 -1.070 0.000 0.764 47 G N 2.510 111.263 108.800 -0.077 0.000 2.199 47 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 47 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 47 G C -0.166 174.735 174.900 0.001 0.000 0.982 47 G CA -0.413 44.677 45.100 -0.016 0.000 0.632 47 G HN 0.519 nan 8.290 nan 0.000 0.529 48 L N 1.489 122.714 121.223 0.002 0.000 2.406 48 L HA 0.448 4.788 4.340 0.000 0.000 0.270 48 L C -2.493 174.398 176.870 0.034 0.000 0.982 48 L CA -2.064 52.783 54.840 0.011 0.000 0.843 48 L CB 2.733 44.788 42.059 -0.007 0.000 1.225 48 L HN -0.091 nan 8.230 nan 0.000 0.412 49 P HA 0.320 nan 4.420 nan 0.000 0.281 49 P C -0.881 176.450 177.300 0.050 0.000 1.264 49 P CA -0.450 62.670 63.100 0.034 0.000 0.824 49 P CB 1.124 32.843 31.700 0.031 0.000 1.092 50 A N 1.158 123.995 122.820 0.029 0.000 2.304 50 A HA 0.249 4.569 4.320 0.000 0.000 0.271 50 A C 0.837 178.460 177.584 0.064 0.000 1.091 50 A CA -0.285 51.780 52.037 0.046 0.000 0.812 50 A CB -0.594 18.401 19.000 -0.008 0.000 1.056 50 A HN 0.655 nan 8.150 nan 0.000 0.489 51 F N 0.518 120.448 119.950 -0.035 0.000 2.126 51 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 51 F C 2.241 177.999 175.800 -0.070 0.000 1.096 51 F CA 2.552 60.544 58.000 -0.014 0.000 1.255 51 F CB -0.183 38.818 39.000 0.002 0.000 0.997 51 F HN 0.761 nan 8.300 nan 0.000 0.479 52 Q N -0.050 119.600 119.800 -0.249 0.000 2.050 52 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 52 Q C 1.857 177.652 176.000 -0.342 0.000 0.980 52 Q CA 1.738 57.103 55.803 -0.730 0.000 0.840 52 Q CB -0.342 27.727 28.738 -1.115 0.000 0.898 52 Q HN 0.412 nan 8.270 nan 0.000 0.424 53 D N -0.172 120.115 120.400 -0.189 0.000 2.117 53 D HA -0.114 4.526 4.640 0.000 0.000 0.197 53 D C 1.874 178.142 176.300 -0.054 0.000 0.987 53 D CA 1.518 55.472 54.000 -0.078 0.000 0.829 53 D CB -0.326 40.446 40.800 -0.046 0.000 0.961 53 D HN 0.192 nan 8.370 nan 0.000 0.460 54 T N 0.521 115.025 114.554 -0.082 0.000 2.737 54 T HA -0.063 4.287 4.350 0.000 0.000 0.265 54 T C 2.043 176.699 174.700 -0.074 0.000 1.038 54 T CA 1.421 63.485 62.100 -0.060 0.000 1.144 54 T CB -0.315 68.525 68.868 -0.046 0.000 0.866 54 T HN 0.186 nan 8.240 nan 0.000 0.434 55 A N 1.477 124.189 122.820 -0.180 0.000 1.933 55 A HA 0.166 4.486 4.320 0.000 0.000 0.218 55 A C 2.624 180.233 177.584 0.041 0.000 1.175 55 A CA 1.785 53.768 52.037 -0.090 0.000 0.628 55 A CB -1.049 17.823 19.000 -0.215 0.000 0.814 55 A HN 0.503 nan 8.150 nan 0.000 0.444 56 A N -0.499 122.363 122.820 0.070 0.000 1.902 56 A HA 0.008 4.328 4.320 0.000 0.000 0.217 56 A C 2.222 179.817 177.584 0.018 0.000 1.181 56 A CA 1.778 53.848 52.037 0.055 0.000 0.623 56 A CB -0.923 18.149 19.000 0.121 0.000 0.818 56 A HN 0.397 nan 8.150 nan 0.000 0.443 57 V N 0.198 120.125 119.914 0.022 0.000 2.295 57 V HA -0.210 3.910 4.120 0.000 0.000 0.246 57 V C 2.500 178.614 176.094 0.034 0.000 1.049 57 V CA 1.538 63.851 62.300 0.022 0.000 1.024 57 V CB -0.720 31.114 31.823 0.020 0.000 0.648 57 V HN 0.481 nan 8.190 nan 0.000 0.447 58 L N 0.209 121.460 121.223 0.047 0.000 2.083 58 L HA -0.116 4.225 4.340 0.000 0.000 0.209 58 L C 2.678 179.606 176.870 0.095 0.000 1.083 58 L CA 2.331 57.212 54.840 0.070 0.000 0.752 58 L CB -1.657 40.450 42.059 0.081 0.000 0.899 58 L HN 0.410 nan 8.230 nan 0.000 0.433 59 A N -0.428 122.456 122.820 0.106 0.000 2.019 59 A HA -0.212 4.108 4.320 0.000 0.000 0.219 59 A C 2.206 179.823 177.584 0.055 0.000 1.164 59 A CA 1.643 53.751 52.037 0.119 0.000 0.644 59 A CB -0.309 18.662 19.000 -0.048 0.000 0.805 59 A HN 0.398 nan 8.150 nan 0.000 0.449 60 E N -0.197 120.020 120.200 0.028 0.000 2.385 60 E HA -0.037 4.313 4.350 0.000 0.000 0.194 60 E C 1.367 177.985 176.600 0.030 0.000 1.013 60 E CA 0.911 57.322 56.400 0.018 0.000 0.866 60 E CB 0.038 29.742 29.700 0.008 0.000 0.832 60 E HN 0.492 nan 8.360 nan 0.000 0.500 61 E N -0.496 119.728 120.200 0.041 0.000 2.511 61 E HA 0.179 4.529 4.350 0.000 0.000 0.209 61 E C 0.093 176.721 176.600 0.048 0.000 0.986 61 E CA 0.015 56.441 56.400 0.042 0.000 0.974 61 E CB 0.629 30.355 29.700 0.042 0.000 1.030 61 E HN 0.284 nan 8.360 nan 0.000 0.490 62 M N 0.402 120.036 119.600 0.058 0.000 2.393 62 M HA 0.543 5.023 4.480 0.000 0.000 0.299 62 M C -1.433 174.905 176.300 0.064 0.000 1.103 62 M CA -0.709 54.626 55.300 0.058 0.000 0.910 62 M CB 2.114 34.750 32.600 0.061 0.000 1.659 62 M HN -0.117 nan 8.290 nan 0.000 0.445 63 A N 4.645 127.495 122.820 0.050 0.000 2.437 63 A HA 0.520 4.840 4.320 0.000 0.000 0.303 63 A C -0.724 176.886 177.584 0.044 0.000 1.324 63 A CA -0.433 51.631 52.037 0.045 0.000 0.983 63 A CB -0.472 18.545 19.000 0.028 0.000 1.142 63 A HN 0.621 nan 8.150 nan 0.000 0.541 64 V N 3.363 123.313 119.914 0.060 0.000 2.383 64 V HA 0.168 4.289 4.120 0.000 0.000 0.275 64 V C 1.186 177.284 176.094 0.008 0.000 1.036 64 V CA 0.028 62.341 62.300 0.022 0.000 0.889 64 V CB 1.139 32.979 31.823 0.028 0.000 0.985 64 V HN 1.111 nan 8.190 nan 0.000 0.459 65 E N 4.118 124.307 120.200 -0.017 0.000 2.251 65 E HA 0.153 4.503 4.350 0.000 0.000 0.194 65 E C 0.642 177.216 176.600 -0.044 0.000 0.964 65 E CA 0.261 56.657 56.400 -0.007 0.000 0.868 65 E CB 0.570 30.289 29.700 0.032 0.000 0.828 65 E HN 0.640 nan 8.360 nan 0.000 0.481 66 K N 0.095 120.436 120.400 -0.098 0.000 2.562 66 K HA 0.346 4.666 4.320 0.000 0.000 0.267 66 K C -1.913 174.559 176.600 -0.213 0.000 0.938 66 K CA -0.690 55.521 56.287 -0.128 0.000 0.840 66 K CB 2.326 34.770 32.500 -0.093 0.000 1.390 66 K HN -0.080 nan 8.250 nan 0.000 0.428 67 V N 4.454 124.218 119.914 -0.249 0.000 2.604 67 V HA 0.576 4.696 4.120 0.000 0.000 0.305 67 V C -0.486 175.494 176.094 -0.191 0.000 1.043 67 V CA -0.774 61.342 62.300 -0.307 0.000 0.888 67 V CB 1.642 33.162 31.823 -0.504 0.000 0.995 67 V HN 0.638 nan 8.190 nan 0.000 0.429 68 I N 3.301 123.813 120.570 -0.096 0.000 2.466 68 I HA 0.851 5.021 4.170 0.000 0.000 0.289 68 I C 0.010 176.211 176.117 0.141 0.000 1.026 68 I CA -0.460 60.832 61.300 -0.014 0.000 1.078 68 I CB 1.980 40.007 38.000 0.044 0.000 1.249 68 I HN 0.753 nan 8.210 nan 0.000 0.429 69 A N 4.127 126.926 122.820 -0.036 0.000 2.532 69 A HA 0.945 5.265 4.320 0.000 0.000 0.290 69 A C -0.937 176.593 177.584 -0.089 0.000 1.143 69 A CA -0.721 51.247 52.037 -0.115 0.000 0.728 69 A CB 1.596 20.513 19.000 -0.137 0.000 1.317 69 A HN 0.757 nan 8.150 nan 0.000 0.414 70 A N -0.041 122.636 122.820 -0.237 0.000 2.331 70 A HA 0.592 4.912 4.320 0.000 0.000 0.283 70 A C 1.308 178.939 177.584 0.077 0.000 1.142 70 A CA 0.270 52.277 52.037 -0.050 0.000 0.812 70 A CB 0.182 19.143 19.000 -0.065 0.000 1.074 70 A HN 2.199 nan 8.150 nan 0.000 0.497 71 A N 1.932 124.811 122.820 0.100 0.000 1.917 71 A HA -0.180 4.140 4.320 0.000 0.000 0.219 71 A C 1.634 179.114 177.584 -0.173 0.000 1.182 71 A CA 2.266 54.304 52.037 0.003 0.000 0.633 71 A CB -0.635 18.347 19.000 -0.031 0.000 0.819 71 A HN 0.882 nan 8.150 nan 0.000 0.448 72 E N -0.430 119.577 120.200 -0.321 0.000 2.284 72 E HA -0.182 4.168 4.350 0.000 0.000 0.200 72 E C 1.628 177.907 176.600 -0.535 0.000 1.008 72 E CA 0.931 56.954 56.400 -0.628 0.000 0.829 72 E CB -0.460 28.375 29.700 -1.442 0.000 0.744 72 E HN 0.751 nan 8.360 nan 0.000 0.491 73 I N 0.391 120.782 120.570 -0.299 0.000 2.454 73 I HA -0.302 3.868 4.170 0.000 0.000 0.254 73 I C 1.499 177.569 176.117 -0.078 0.000 1.156 73 I CA 1.199 62.435 61.300 -0.106 0.000 1.433 73 I CB 0.101 38.100 38.000 -0.001 0.000 1.082 73 I HN 0.057 nan 8.210 nan 0.000 0.432 74 K N 0.488 120.812 120.400 -0.126 0.000 2.155 74 K HA -0.051 4.269 4.320 0.000 0.000 0.203 74 K C 2.034 178.569 176.600 -0.109 0.000 1.052 74 K CA 1.183 57.392 56.287 -0.130 0.000 0.948 74 K CB -0.065 32.296 32.500 -0.232 0.000 0.728 74 K HN 0.379 nan 8.250 nan 0.000 0.448 75 A N 0.678 123.417 122.820 -0.135 0.000 1.861 75 A HA -0.024 4.296 4.320 0.000 0.000 0.212 75 A C 1.918 179.463 177.584 -0.065 0.000 1.199 75 A CA 1.239 53.213 52.037 -0.106 0.000 0.613 75 A CB -0.133 18.788 19.000 -0.133 0.000 0.846 75 A HN 0.136 nan 8.150 nan 0.000 0.446 76 S N -0.832 114.832 115.700 -0.059 0.000 2.575 76 S HA 0.144 4.614 4.470 0.000 0.000 0.215 76 S C 0.540 175.158 174.600 0.030 0.000 0.966 76 S CA 0.152 58.361 58.200 0.015 0.000 0.911 76 S CB -0.266 63.000 63.200 0.110 0.000 0.780 76 S HN 0.668 nan 8.310 nan 0.000 0.514 77 N N 0.753 119.459 118.700 0.010 0.000 2.635 77 N HA 0.121 4.861 4.740 0.000 0.000 0.252 77 N C 0.598 176.117 175.510 0.015 0.000 1.589 77 N CA 0.054 53.111 53.050 0.012 0.000 0.828 77 N CB 0.230 38.720 38.487 0.005 0.000 1.403 77 N HN 0.078 nan 8.380 nan 0.000 0.518 78 Q N 0.102 119.910 119.800 0.013 0.000 2.152 78 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 78 Q C 1.493 177.528 176.000 0.058 0.000 0.985 78 Q CA 1.463 57.281 55.803 0.025 0.000 0.863 78 Q CB 0.072 28.817 28.738 0.012 0.000 0.904 78 Q HN 0.581 nan 8.270 nan 0.000 0.422 79 E N 0.917 121.151 120.200 0.055 0.000 2.023 79 E HA -0.226 4.124 4.350 0.000 0.000 0.196 79 E C 1.664 178.346 176.600 0.136 0.000 1.003 79 E CA 1.235 57.683 56.400 0.079 0.000 0.809 79 E CB 0.070 29.801 29.700 0.053 0.000 0.755 79 E HN 0.355 nan 8.360 nan 0.000 0.449 80 N N 0.161 118.932 118.700 0.117 0.000 2.270 80 N HA -0.103 4.637 4.740 0.000 0.000 0.181 80 N C 1.633 177.317 175.510 0.290 0.000 1.016 80 N CA 1.002 54.173 53.050 0.203 0.000 0.870 80 N CB -0.204 38.309 38.487 0.044 0.000 0.979 80 N HN 0.224 nan 8.380 nan 0.000 0.431 81 A N 1.738 124.667 122.820 0.182 0.000 1.902 81 A HA -0.128 4.192 4.320 0.000 0.000 0.217 81 A C 2.192 179.910 177.584 0.223 0.000 1.181 81 A CA 1.254 53.412 52.037 0.202 0.000 0.623 81 A CB -0.289 18.782 19.000 0.119 0.000 0.818 81 A HN 0.204 nan 8.150 nan 0.000 0.443 82 K N -1.573 118.938 120.400 0.185 0.000 2.057 82 K HA -0.098 4.222 4.320 0.000 0.000 0.206 82 K C 1.794 178.505 176.600 0.185 0.000 1.050 82 K CA 1.442 57.822 56.287 0.156 0.000 0.935 82 K CB -0.364 32.209 32.500 0.122 0.000 0.715 82 K HN 0.492 nan 8.250 nan 0.000 0.439 83 F N 1.966 121.984 119.950 0.113 0.000 2.065 83 F HA -0.274 4.253 4.527 0.000 0.000 0.298 83 F C 2.000 177.873 175.800 0.122 0.000 1.112 83 F CA 1.267 59.331 58.000 0.107 0.000 1.212 83 F CB -0.420 38.666 39.000 0.144 0.000 0.975 83 F HN -0.100 nan 8.300 nan 0.000 0.476 84 L N 0.859 122.246 121.223 0.274 0.000 2.042 84 L HA -0.215 4.125 4.340 0.000 0.000 0.210 84 L C 2.422 179.387 176.870 0.158 0.000 1.076 84 L CA 1.903 56.900 54.840 0.262 0.000 0.749 84 L CB -0.956 41.370 42.059 0.445 0.000 0.893 84 L HN 0.176 nan 8.230 nan 0.000 0.432 85 E N -0.409 119.880 120.200 0.149 0.000 2.085 85 E HA -0.230 4.120 4.350 0.000 0.000 0.194 85 E C 1.970 178.584 176.600 0.022 0.000 0.994 85 E CA 1.735 58.208 56.400 0.122 0.000 0.801 85 E CB -0.433 29.344 29.700 0.129 0.000 0.743 85 E HN 0.708 nan 8.360 nan 0.000 0.453 86 N N 0.435 119.092 118.700 -0.071 0.000 2.171 86 N HA -0.113 4.627 4.740 0.000 0.000 0.184 86 N C 1.951 177.299 175.510 -0.272 0.000 1.021 86 N CA 0.282 53.249 53.050 -0.140 0.000 0.854 86 N CB -0.052 38.354 38.487 -0.134 0.000 0.994 86 N HN -0.025 nan 8.380 nan 0.000 0.426 87 L N 0.354 121.263 121.223 -0.523 0.000 2.083 87 L HA -0.031 4.309 4.340 0.000 0.000 0.209 87 L C 0.125 176.568 176.870 -0.712 0.000 1.083 87 L CA 1.676 56.055 54.840 -0.768 0.000 0.752 87 L CB -0.257 41.056 42.059 -1.243 0.000 0.899 87 L HN 0.060 nan 8.230 nan 0.000 0.433 88 F N -0.779 119.090 119.950 -0.135 0.000 2.883 88 F HA 0.265 4.792 4.527 0.000 0.000 0.312 88 F C 1.771 177.542 175.800 -0.047 0.000 1.246 88 F CA -0.344 57.612 58.000 -0.073 0.000 1.238 88 F CB -0.256 38.714 39.000 -0.051 0.000 1.195 88 F HN -0.124 nan 8.300 nan 0.000 0.526 89 S N 0.183 115.907 115.700 0.040 0.000 2.359 89 S HA -0.216 4.254 4.470 0.000 0.000 0.224 89 S C 1.861 176.492 174.600 0.052 0.000 1.035 89 S CA 1.626 59.845 58.200 0.033 0.000 1.018 89 S CB -0.132 63.063 63.200 -0.008 0.000 0.876 89 S HN 0.589 nan 8.310 nan 0.000 0.448 90 E N 0.510 120.742 120.200 0.053 0.000 2.358 90 E HA 0.009 4.359 4.350 0.000 0.000 0.195 90 E C 0.324 176.959 176.600 0.058 0.000 1.010 90 E CA 0.337 56.766 56.400 0.048 0.000 0.856 90 E CB 0.080 29.802 29.700 0.037 0.000 0.795 90 E HN 0.463 nan 8.360 nan 0.000 0.504 91 Q N 0.831 120.686 119.800 0.092 0.000 2.212 91 Q HA 0.172 4.512 4.340 0.000 0.000 0.238 91 Q C -0.382 175.635 176.000 0.030 0.000 0.955 91 Q CA -0.218 55.620 55.803 0.058 0.000 0.906 91 Q CB 0.955 29.727 28.738 0.057 0.000 1.215 91 Q HN 0.015 nan 8.270 nan 0.000 0.478 92 E N 1.349 121.545 120.200 -0.006 0.000 2.316 92 E HA 0.213 4.563 4.350 0.000 0.000 0.275 92 E C -0.957 175.611 176.600 -0.053 0.000 1.029 92 E CA -0.112 56.279 56.400 -0.015 0.000 0.871 92 E CB 0.492 30.179 29.700 -0.021 0.000 1.022 92 E HN 0.478 nan 8.360 nan 0.000 0.418 93 I N 4.505 125.048 120.570 -0.045 0.000 2.420 93 I HA 0.215 4.386 4.170 0.000 0.000 0.282 93 I C -0.087 175.927 176.117 -0.171 0.000 1.019 93 I CA -0.458 60.762 61.300 -0.132 0.000 1.130 93 I CB 1.504 39.446 38.000 -0.096 0.000 1.262 93 I HN 0.488 nan 8.210 nan 0.000 0.454 94 E N 5.728 125.806 120.200 -0.205 0.000 2.175 94 E HA 0.374 4.724 4.350 0.000 0.000 0.278 94 E C -1.632 174.828 176.600 -0.234 0.000 0.969 94 E CA -0.673 55.650 56.400 -0.129 0.000 0.796 94 E CB 1.464 31.133 29.700 -0.051 0.000 1.104 94 E HN 0.370 nan 8.360 nan 0.000 0.395 95 Y N 3.742 124.062 120.300 0.034 0.000 2.331 95 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 95 Y C 0.100 176.022 175.900 0.037 0.000 0.992 95 Y CA -0.458 57.660 58.100 0.031 0.000 1.121 95 Y CB 0.997 39.460 38.460 0.006 0.000 1.184 95 Y HN 0.307 nan 8.280 nan 0.000 0.469 96 L N 1.595 122.931 121.223 0.188 0.000 2.257 96 L HA 0.607 4.947 4.340 0.000 0.000 0.257 96 L C -0.069 176.884 176.870 0.138 0.000 1.033 96 L CA -1.393 53.533 54.840 0.143 0.000 0.835 96 L CB 1.985 44.127 42.059 0.138 0.000 1.398 96 L HN 0.578 nan 8.230 nan 0.000 0.429 97 S N -2.127 113.638 115.700 0.107 0.000 2.585 97 S HA 0.007 4.477 4.470 0.000 0.000 0.273 97 S C 0.868 175.566 174.600 0.162 0.000 1.339 97 S CA -0.086 58.173 58.200 0.100 0.000 1.028 97 S CB 0.705 63.950 63.200 0.075 0.000 0.906 97 S HN 0.749 nan 8.310 nan 0.000 0.528 98 H N 1.461 120.571 119.070 0.068 0.000 2.390 98 H HA -0.100 4.456 4.556 0.000 0.000 0.298 98 H C 1.728 177.177 175.328 0.203 0.000 1.106 98 H CA 2.446 58.581 56.048 0.145 0.000 1.297 98 H CB -0.032 29.844 29.762 0.190 0.000 1.375 98 H HN 0.720 nan 8.280 nan 0.000 0.509 99 E N 0.439 120.698 120.200 0.097 0.000 2.077 99 E HA -0.139 4.211 4.350 0.000 0.000 0.193 99 E C 2.144 178.748 176.600 0.007 0.000 0.989 99 E CA 0.963 57.376 56.400 0.022 0.000 0.800 99 E CB -0.039 29.696 29.700 0.059 0.000 0.746 99 E HN 0.645 nan 8.360 nan 0.000 0.452 100 E N 0.094 120.323 120.200 0.048 0.000 2.107 100 E HA -0.107 4.243 4.350 0.000 0.000 0.191 100 E C 1.942 178.561 176.600 0.032 0.000 0.982 100 E CA 0.209 56.629 56.400 0.034 0.000 0.809 100 E CB -0.428 29.302 29.700 0.049 0.000 0.756 100 E HN 0.236 nan 8.360 nan 0.000 0.459 101 F N 2.441 122.350 119.950 -0.069 0.000 2.095 101 F HA -0.224 4.303 4.527 0.000 0.000 0.298 101 F C 2.113 177.846 175.800 -0.111 0.000 1.104 101 F CA 1.673 59.630 58.000 -0.072 0.000 1.232 101 F CB 0.066 39.042 39.000 -0.040 0.000 0.987 101 F HN -0.122 nan 8.300 nan 0.000 0.475 102 K N 0.223 120.592 120.400 -0.050 0.000 2.097 102 K HA -0.153 4.167 4.320 0.000 0.000 0.206 102 K C 2.113 178.623 176.600 -0.151 0.000 1.049 102 K CA 1.616 57.825 56.287 -0.131 0.000 0.933 102 K CB -0.398 32.024 32.500 -0.130 0.000 0.717 102 K HN 0.376 nan 8.250 nan 0.000 0.442 103 L N 0.866 122.020 121.223 -0.115 0.000 2.083 103 L HA -0.176 4.164 4.340 0.000 0.000 0.209 103 L C 2.207 178.997 176.870 -0.133 0.000 1.083 103 L CA 1.036 55.818 54.840 -0.097 0.000 0.752 103 L CB -0.429 41.593 42.059 -0.063 0.000 0.899 103 L HN 0.211 nan 8.230 nan 0.000 0.433 104 L N -0.382 120.727 121.223 -0.191 0.000 2.291 104 L HA -0.123 4.217 4.340 0.000 0.000 0.214 104 L C 2.680 179.399 176.870 -0.252 0.000 1.120 104 L CA 1.411 56.121 54.840 -0.216 0.000 0.799 104 L CB -0.926 40.981 42.059 -0.254 0.000 0.925 104 L HN 0.447 nan 8.230 nan 0.000 0.446 105 T N -3.413 110.958 114.554 -0.304 0.000 3.007 105 T HA -0.136 4.214 4.350 0.000 0.000 0.270 105 T C 1.653 176.268 174.700 -0.142 0.000 1.107 105 T CA 0.609 62.559 62.100 -0.250 0.000 1.118 105 T CB -0.178 68.551 68.868 -0.231 0.000 0.889 105 T HN 0.305 nan 8.240 nan 0.000 0.506 106 K N 0.992 121.320 120.400 -0.119 0.000 2.362 106 K HA -0.034 4.286 4.320 0.000 0.000 0.200 106 K C 1.098 177.654 176.600 -0.073 0.000 1.046 106 K CA 1.115 57.353 56.287 -0.080 0.000 0.952 106 K CB -0.004 32.456 32.500 -0.067 0.000 0.753 106 K HN 0.418 nan 8.250 nan 0.000 0.466 107 D N 0.513 120.860 120.400 -0.088 0.000 2.360 107 D HA 0.064 4.704 4.640 0.000 0.000 0.210 107 D C 0.333 176.589 176.300 -0.074 0.000 1.047 107 D CA 0.113 54.067 54.000 -0.076 0.000 0.854 107 D CB 0.254 41.005 40.800 -0.082 0.000 0.936 107 D HN 0.092 nan 8.370 nan 0.000 0.514 108 A N 1.109 123.879 122.820 -0.083 0.000 2.445 108 A HA 0.071 4.391 4.320 0.000 0.000 0.242 108 A C 1.397 178.955 177.584 -0.044 0.000 1.075 108 A CA -0.075 51.921 52.037 -0.069 0.000 0.777 108 A CB 0.712 19.666 19.000 -0.076 0.000 1.013 108 A HN -0.179 nan 8.150 nan 0.000 0.493 109 K N 0.202 120.582 120.400 -0.032 0.000 2.296 109 K HA 0.257 4.577 4.320 0.000 0.000 0.200 109 K C 0.533 177.126 176.600 -0.011 0.000 1.048 109 K CA 1.328 57.604 56.287 -0.018 0.000 0.966 109 K CB -0.315 32.179 32.500 -0.011 0.000 0.754 109 K HN 0.932 nan 8.250 nan 0.000 0.466 110 A N -0.169 122.646 122.820 -0.009 0.000 2.597 110 A HA 0.522 4.842 4.320 0.000 0.000 0.292 110 A C -1.530 176.058 177.584 0.007 0.000 1.057 110 A CA -0.685 51.352 52.037 0.001 0.000 0.674 110 A CB 1.424 20.431 19.000 0.012 0.000 1.278 110 A HN -0.146 nan 8.150 nan 0.000 0.416 111 V N 1.838 121.761 119.914 0.015 0.000 2.444 111 V HA 0.438 4.558 4.120 0.000 0.000 0.294 111 V C -0.557 175.564 176.094 0.045 0.000 1.022 111 V CA -0.178 62.142 62.300 0.034 0.000 0.850 111 V CB 1.399 33.239 31.823 0.029 0.000 0.992 111 V HN 0.659 nan 8.190 nan 0.000 0.426 112 I N 5.231 125.842 120.570 0.068 0.000 2.304 112 I HA 0.471 4.641 4.170 0.000 0.000 0.291 112 I C 0.436 176.607 176.117 0.090 0.000 1.018 112 I CA -0.297 61.047 61.300 0.072 0.000 1.260 112 I CB 0.935 38.981 38.000 0.076 0.000 1.390 112 I HN 0.512 nan 8.210 nan 0.000 0.475 113 R N 5.196 125.742 120.500 0.077 0.000 2.254 113 R HA 0.421 4.761 4.340 0.000 0.000 0.318 113 R C 0.014 176.372 176.300 0.097 0.000 1.031 113 R CA -0.247 55.904 56.100 0.086 0.000 0.905 113 R CB 1.101 31.439 30.300 0.063 0.000 1.050 113 R HN 0.800 nan 8.270 nan 0.000 0.456 114 T N -0.000 114.627 114.554 0.122 0.000 2.889 114 T HA 0.413 4.763 4.350 0.000 0.000 0.278 114 T C 0.988 175.772 174.700 0.141 0.000 0.995 114 T CA -0.530 61.646 62.100 0.127 0.000 0.966 114 T CB 1.623 70.588 68.868 0.162 0.000 1.237 114 T HN 0.540 nan 8.240 nan 0.000 0.591 115 G N -0.711 108.176 108.800 0.146 0.000 3.189 115 G HA2 0.209 4.169 3.960 0.000 0.000 0.225 115 G HA3 0.209 4.169 3.960 0.000 0.000 0.225 115 G C 0.267 175.336 174.900 0.282 0.000 1.159 115 G CA -0.295 44.919 45.100 0.191 0.000 0.763 115 G HN 0.787 nan 8.290 nan 0.000 0.549 116 E N 0.371 120.708 120.200 0.229 0.000 2.493 116 E HA 0.094 4.444 4.350 0.000 0.000 0.255 116 E C -0.567 176.194 176.600 0.268 0.000 0.999 116 E CA -0.171 56.360 56.400 0.218 0.000 0.934 116 E CB -0.002 29.798 29.700 0.167 0.000 0.940 116 E HN 0.092 nan 8.360 nan 0.000 0.473 117 F N 3.639 123.581 119.950 -0.013 0.000 2.975 117 F HA 0.213 4.740 4.527 0.000 0.000 0.311 117 F C -0.064 175.707 175.800 -0.048 0.000 1.239 117 F CA -0.159 57.822 58.000 -0.031 0.000 1.282 117 F CB 0.285 39.272 39.000 -0.022 0.000 1.071 117 F HN 0.324 nan 8.300 nan 0.000 0.516 118 T N -2.084 112.480 114.554 0.017 0.000 2.893 118 T HA 0.570 4.920 4.350 0.000 0.000 0.293 118 T C -3.007 171.613 174.700 -0.132 0.000 1.027 118 T CA -2.798 59.280 62.100 -0.037 0.000 0.988 118 T CB 2.214 71.074 68.868 -0.013 0.000 1.043 118 T HN -0.247 nan 8.240 nan 0.000 0.461 119 P HA 0.145 nan 4.420 nan 0.000 0.265 119 P C -0.387 176.785 177.300 -0.214 0.000 1.193 119 P CA 0.257 63.171 63.100 -0.310 0.000 0.765 119 P CB -0.309 31.269 31.700 -0.202 0.000 0.823 120 Y N -0.355 119.798 120.300 -0.245 0.000 4.324 120 Y HA -0.266 4.284 4.550 0.000 0.000 0.224 120 Y C 0.959 176.668 175.900 -0.318 0.000 1.113 120 Y CA 0.435 58.368 58.100 -0.279 0.000 1.887 120 Y CB -2.476 35.824 38.460 -0.266 0.000 1.602 120 Y HN 0.424 nan 8.280 nan 0.000 0.654 121 A N 0.980 123.632 122.820 -0.281 0.000 3.091 121 A HA 0.516 4.836 4.320 0.000 0.000 0.264 121 A C 0.107 177.342 177.584 -0.580 0.000 1.673 121 A CA -0.020 51.646 52.037 -0.619 0.000 1.362 121 A CB -0.612 18.045 19.000 -0.572 0.000 1.137 121 A HN 0.524 nan 8.150 nan 0.000 0.617 122 N N -0.425 118.075 118.700 -0.333 0.000 2.262 122 N HA 0.733 5.473 4.740 0.000 0.000 0.295 122 N C -0.923 174.656 175.510 0.115 0.000 1.161 122 N CA -0.444 52.620 53.050 0.022 0.000 0.767 122 N CB 2.243 40.777 38.487 0.077 0.000 1.499 122 N HN 0.609 nan 8.380 nan 0.000 0.476 123 C N -0.825 118.758 119.300 0.473 0.000 3.284 123 C HA 0.634 5.094 4.460 0.000 0.000 0.338 123 C C -1.418 173.825 174.990 0.422 0.000 1.237 123 C CA -1.022 58.279 59.018 0.471 0.000 1.276 123 C CB -0.167 27.815 27.740 0.403 0.000 1.601 123 C HN 0.759 nan 8.230 nan 0.000 0.494 124 I N 2.468 123.219 120.570 0.302 0.000 2.354 124 I HA 0.455 4.625 4.170 0.000 0.000 0.292 124 I C -0.463 175.639 176.117 -0.026 0.000 0.989 124 I CA -0.505 60.837 61.300 0.069 0.000 1.188 124 I CB 1.475 39.431 38.000 -0.073 0.000 1.342 124 I HN 0.563 nan 8.210 nan 0.000 0.457 125 L N 6.646 127.839 121.223 -0.050 0.000 2.272 125 L HA 0.431 4.771 4.340 0.000 0.000 0.289 125 L C -0.139 176.676 176.870 -0.092 0.000 1.032 125 L CA -0.450 54.321 54.840 -0.116 0.000 0.810 125 L CB 1.302 43.313 42.059 -0.081 0.000 1.205 125 L HN 0.598 nan 8.230 nan 0.000 0.422 126 Q N 2.933 122.665 119.800 -0.113 0.000 2.303 126 Q HA 0.554 4.894 4.340 0.000 0.000 0.257 126 Q C -0.307 175.650 176.000 -0.071 0.000 0.941 126 Q CA -0.643 55.102 55.803 -0.097 0.000 0.931 126 Q CB 1.771 30.442 28.738 -0.112 0.000 1.215 126 Q HN 0.755 nan 8.270 nan 0.000 0.437 127 A N 3.342 126.133 122.820 -0.049 0.000 2.511 127 A HA 0.491 4.811 4.320 0.000 0.000 0.242 127 A C 0.437 178.055 177.584 0.057 0.000 1.069 127 A CA 0.531 52.568 52.037 -0.001 0.000 0.763 127 A CB 0.324 19.329 19.000 0.009 0.000 1.001 127 A HN 0.919 nan 8.150 nan 0.000 0.498 128 G N -0.307 108.543 108.800 0.084 0.000 2.736 128 G HA2 0.634 4.594 3.960 0.000 0.000 0.229 128 G HA3 0.634 4.594 3.960 0.000 0.000 0.229 128 G C -0.228 174.706 174.900 0.056 0.000 1.380 128 G CA 0.123 45.307 45.100 0.140 0.000 1.040 128 G HN 1.694 nan 8.290 nan 0.000 0.568 129 V N -2.220 117.606 119.914 -0.146 0.000 2.962 129 V HA 0.529 4.649 4.120 0.000 0.000 0.313 129 V C 0.443 176.389 176.094 -0.246 0.000 1.099 129 V CA -0.857 61.253 62.300 -0.316 0.000 0.971 129 V CB 1.862 33.248 31.823 -0.729 0.000 1.028 129 V HN 0.598 nan 8.190 nan 0.000 0.430 130 L N 2.238 123.364 121.223 -0.162 0.000 2.629 130 L HA 0.438 4.779 4.340 0.000 0.000 0.230 130 L C 0.050 177.005 176.870 0.142 0.000 1.151 130 L CA 0.552 55.409 54.840 0.029 0.000 0.924 130 L CB -0.632 41.512 42.059 0.142 0.000 1.137 130 L HN 0.827 nan 8.230 nan 0.000 0.457 131 F N 0.000 119.921 119.950 -0.049 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 131 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574