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 3kip_1_R DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.892 176.870 0.037 0.000 1.165 0 L CA 0.000 54.841 54.840 0.002 0.000 0.813 0 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 1 V N 2.458 122.412 119.914 0.067 0.000 2.529 1 V HA 0.071 4.191 4.120 -0.001 0.000 0.292 1 V C 0.809 176.932 176.094 0.049 0.000 1.028 1 V CA 0.177 62.532 62.300 0.091 0.000 1.074 1 V CB 1.020 32.933 31.823 0.151 0.000 0.958 1 V HN 0.696 nan 8.190 nan 0.000 0.481 2 K N 2.976 123.407 120.400 0.053 0.000 2.244 2 K HA 0.214 4.533 4.320 -0.001 0.000 0.200 2 K C 0.610 177.235 176.600 0.042 0.000 1.052 2 K CA 0.560 56.869 56.287 0.037 0.000 0.980 2 K CB 0.054 32.572 32.500 0.030 0.000 0.838 2 K HN 0.429 nan 8.250 nan 0.000 0.481 3 K N 0.581 121.016 120.400 0.058 0.000 2.274 3 K HA 0.422 4.741 4.320 -0.001 0.000 0.262 3 K C -1.357 175.293 176.600 0.083 0.000 0.961 3 K CA -0.382 55.939 56.287 0.058 0.000 0.833 3 K CB 1.694 34.225 32.500 0.052 0.000 1.102 3 K HN -0.286 nan 8.250 nan 0.000 0.436 4 V N 4.644 124.607 119.914 0.081 0.000 2.656 4 V HA 0.445 4.565 4.120 -0.001 0.000 0.307 4 V C -1.228 174.928 176.094 0.103 0.000 1.051 4 V CA -1.053 61.317 62.300 0.117 0.000 0.893 4 V CB 1.744 33.624 31.823 0.096 0.000 0.999 4 V HN 0.592 nan 8.190 nan 0.000 0.426 5 L N 5.288 126.582 121.223 0.119 0.000 2.287 5 L HA 0.649 4.989 4.340 -0.001 0.000 0.287 5 L C -0.799 176.142 176.870 0.118 0.000 1.022 5 L CA -0.281 54.617 54.840 0.096 0.000 0.814 5 L CB 1.343 43.442 42.059 0.066 0.000 1.217 5 L HN 0.637 nan 8.230 nan 0.000 0.420 6 L N 6.794 128.083 121.223 0.110 0.000 2.257 6 L HA 0.554 4.894 4.340 -0.001 0.000 0.290 6 L C -0.807 176.144 176.870 0.135 0.000 1.044 6 L CA 0.226 55.139 54.840 0.120 0.000 0.810 6 L CB 0.550 42.654 42.059 0.075 0.000 1.193 6 L HN 0.527 nan 8.230 nan 0.000 0.425 7 I N 5.004 125.664 120.570 0.150 0.000 2.378 7 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 7 I C -0.556 175.646 176.117 0.141 0.000 0.992 7 I CA -0.610 60.799 61.300 0.182 0.000 1.154 7 I CB 1.644 39.741 38.000 0.162 0.000 1.315 7 I HN 0.648 nan 8.210 nan 0.000 0.448 8 N N 2.913 121.672 118.700 0.098 0.000 2.314 8 N HA 0.614 5.354 4.740 -0.001 0.000 0.304 8 N C 0.052 175.582 175.510 0.033 0.000 1.073 8 N CA -0.402 52.688 53.050 0.066 0.000 0.822 8 N CB 2.181 40.682 38.487 0.023 0.000 1.280 8 N HN 0.707 nan 8.380 nan 0.000 0.489 9 G N 0.376 109.189 108.800 0.020 0.000 2.782 9 G HA2 0.444 4.403 3.960 -0.001 0.000 0.201 9 G HA3 0.444 4.403 3.960 -0.001 0.000 0.201 9 G C -2.561 172.276 174.900 -0.105 0.000 1.374 9 G CA -1.098 43.996 45.100 -0.011 0.000 1.039 9 G HN 0.349 nan 8.290 nan 0.000 0.576 10 P HA 0.091 nan 4.420 nan 0.000 0.264 10 P C -0.119 177.086 177.300 -0.158 0.000 1.193 10 P CA 0.301 63.247 63.100 -0.257 0.000 0.763 10 P CB 0.628 32.021 31.700 -0.511 0.000 0.810 11 N N 0.403 119.042 118.700 -0.100 0.000 2.946 11 N HA -0.166 4.574 4.740 -0.001 0.000 0.207 11 N C 0.986 176.474 175.510 -0.036 0.000 0.906 11 N CA 1.033 54.048 53.050 -0.058 0.000 1.035 11 N CB -1.767 36.692 38.487 -0.048 0.000 0.998 11 N HN 0.327 nan 8.380 nan 0.000 0.595 12 L N 2.044 123.245 121.223 -0.036 0.000 2.349 12 L HA -0.151 4.189 4.340 -0.001 0.000 0.220 12 L C 2.004 178.859 176.870 -0.026 0.000 1.130 12 L CA 1.914 56.747 54.840 -0.012 0.000 0.791 12 L CB -0.674 41.391 42.059 0.010 0.000 0.918 12 L HN 0.427 nan 8.230 nan 0.000 0.444 13 N N 0.233 118.907 118.700 -0.043 0.000 2.289 13 N HA -0.197 4.543 4.740 -0.001 0.000 0.184 13 N C 1.670 177.163 175.510 -0.027 0.000 1.016 13 N CA 0.935 53.959 53.050 -0.044 0.000 0.872 13 N CB -0.416 38.040 38.487 -0.051 0.000 0.973 13 N HN 0.331 nan 8.380 nan 0.000 0.433 14 L N 0.983 122.195 121.223 -0.018 0.000 2.478 14 L HA 0.113 4.453 4.340 -0.001 0.000 0.223 14 L C 0.849 177.721 176.870 0.004 0.000 1.140 14 L CA -0.126 54.711 54.840 -0.005 0.000 0.842 14 L CB -0.490 41.569 42.059 0.000 0.000 0.953 14 L HN 0.422 nan 8.230 nan 0.000 0.452 15 L N -0.865 120.361 121.223 0.004 0.000 2.380 15 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 15 L C 0.079 176.948 176.870 -0.002 0.000 1.138 15 L CA -0.065 54.783 54.840 0.013 0.000 0.832 15 L CB 0.565 42.643 42.059 0.030 0.000 1.124 15 L HN -0.051 nan 8.230 nan 0.000 0.454 16 G N 1.941 110.738 108.800 -0.006 0.000 2.938 16 G HA2 0.458 4.418 3.960 -0.001 0.000 0.308 16 G HA3 0.458 4.418 3.960 -0.001 0.000 0.308 16 G C 0.391 175.294 174.900 0.005 0.000 1.422 16 G CA -0.112 44.991 45.100 0.006 0.000 1.071 16 G HN 0.822 nan 8.290 nan 0.000 0.530 17 T N -0.264 114.304 114.554 0.023 0.000 3.001 17 T HA 0.238 4.587 4.350 -0.001 0.000 0.251 17 T C 1.196 175.926 174.700 0.049 0.000 1.040 17 T CA -0.219 61.895 62.100 0.024 0.000 0.985 17 T CB 0.721 69.598 68.868 0.015 0.000 1.011 17 T HN 0.420 nan 8.240 nan 0.000 0.509 24 G N 0.291 108.910 108.800 -0.303 0.000 2.535 24 G HA2 0.318 4.278 3.960 -0.001 0.000 0.303 24 G HA3 0.318 4.278 3.960 -0.001 0.000 0.303 24 G C 0.702 175.446 174.900 -0.261 0.000 1.237 24 G CA -0.029 44.870 45.100 -0.335 0.000 0.986 24 G HN 0.451 nan 8.290 nan 0.000 0.494 25 T N -1.583 112.856 114.554 -0.192 0.000 3.400 25 T HA 0.059 4.409 4.350 -0.001 0.000 0.254 25 T C 0.733 175.391 174.700 -0.070 0.000 1.153 25 T CA 0.396 62.426 62.100 -0.118 0.000 1.012 25 T CB -0.854 67.960 68.868 -0.090 0.000 0.994 25 T HN 0.247 nan 8.240 nan 0.000 0.555 26 T N 3.290 117.808 114.554 -0.060 0.000 2.779 26 T HA 0.412 4.762 4.350 -0.001 0.000 0.296 26 T C 0.474 175.159 174.700 -0.024 0.000 0.938 26 T CA -0.359 61.722 62.100 -0.031 0.000 1.119 26 T CB 0.837 69.701 68.868 -0.007 0.000 0.891 26 T HN 0.642 nan 8.240 nan 0.000 0.526 27 S N 3.145 118.827 115.700 -0.029 0.000 2.745 27 S HA 0.422 4.892 4.470 -0.001 0.000 0.292 27 S C 1.225 175.798 174.600 -0.045 0.000 1.133 27 S CA -0.993 57.188 58.200 -0.032 0.000 0.998 27 S CB 0.820 64.000 63.200 -0.032 0.000 1.087 27 S HN 0.489 nan 8.310 nan 0.000 0.551 28 L N 1.247 122.439 121.223 -0.051 0.000 2.141 28 L HA 0.056 4.396 4.340 -0.001 0.000 0.209 28 L C 2.478 179.293 176.870 -0.092 0.000 1.094 28 L CA 2.283 57.075 54.840 -0.080 0.000 0.763 28 L CB -1.103 40.911 42.059 -0.075 0.000 0.908 28 L HN 0.910 nan 8.230 nan 0.000 0.437 29 S N -0.625 115.035 115.700 -0.066 0.000 2.356 29 S HA -0.207 4.263 4.470 -0.001 0.000 0.223 29 S C 1.744 176.308 174.600 -0.060 0.000 1.032 29 S CA 1.429 59.593 58.200 -0.060 0.000 1.005 29 S CB -0.522 62.652 63.200 -0.043 0.000 0.867 29 S HN 0.607 nan 8.310 nan 0.000 0.449 30 D N 1.474 121.843 120.400 -0.052 0.000 2.126 30 D HA -0.129 4.511 4.640 -0.001 0.000 0.190 30 D C 1.901 178.164 176.300 -0.061 0.000 1.001 30 D CA 1.607 55.581 54.000 -0.043 0.000 0.841 30 D CB -0.600 40.180 40.800 -0.033 0.000 0.949 30 D HN 0.482 nan 8.370 nan 0.000 0.446 31 I N 1.042 121.553 120.570 -0.099 0.000 2.151 31 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 31 I C 2.318 178.331 176.117 -0.175 0.000 1.080 31 I CA 1.388 62.584 61.300 -0.173 0.000 1.339 31 I CB -0.296 37.498 38.000 -0.344 0.000 1.039 31 I HN 0.077 nan 8.210 nan 0.000 0.409 32 E N 0.096 120.205 120.200 -0.152 0.000 2.051 32 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 32 E C 2.274 178.837 176.600 -0.061 0.000 0.991 32 E CA 0.892 57.227 56.400 -0.109 0.000 0.799 32 E CB -0.122 29.528 29.700 -0.083 0.000 0.748 32 E HN 0.434 nan 8.360 nan 0.000 0.449 33 Q N 0.425 120.196 119.800 -0.049 0.000 2.030 33 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 33 Q C 2.293 178.282 176.000 -0.018 0.000 0.986 33 Q CA 1.606 57.393 55.803 -0.027 0.000 0.843 33 Q CB -0.635 28.089 28.738 -0.023 0.000 0.904 33 Q HN 0.287 nan 8.270 nan 0.000 0.420 34 A N 1.093 123.900 122.820 -0.021 0.000 1.873 34 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 34 A C 2.339 179.925 177.584 0.003 0.000 1.193 34 A CA 2.631 54.667 52.037 -0.003 0.000 0.629 34 A CB -0.926 18.076 19.000 0.004 0.000 0.826 34 A HN 0.412 nan 8.150 nan 0.000 0.447 35 A N -0.416 122.397 122.820 -0.011 0.000 1.902 35 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 35 A C 2.116 179.705 177.584 0.007 0.000 1.181 35 A CA 1.556 53.595 52.037 0.002 0.000 0.623 35 A CB -0.658 18.337 19.000 -0.008 0.000 0.818 35 A HN 0.501 nan 8.150 nan 0.000 0.443 36 I N -0.404 120.166 120.570 -0.000 0.000 2.194 36 I HA -0.262 3.908 4.170 -0.001 0.000 0.246 36 I C 2.583 178.705 176.117 0.008 0.000 1.093 36 I CA 1.526 62.830 61.300 0.006 0.000 1.355 36 I CB -0.213 37.789 38.000 0.003 0.000 1.046 36 I HN 0.271 nan 8.210 nan 0.000 0.413 37 E N 0.216 120.420 120.200 0.007 0.000 2.046 37 E HA -0.248 4.102 4.350 -0.001 0.000 0.190 37 E C 2.053 178.661 176.600 0.013 0.000 0.982 37 E CA 0.992 57.397 56.400 0.009 0.000 0.800 37 E CB -0.316 29.390 29.700 0.008 0.000 0.756 37 E HN 0.543 nan 8.360 nan 0.000 0.449 38 Q N 0.403 120.213 119.800 0.017 0.000 2.133 38 Q HA -0.220 4.119 4.340 -0.001 0.000 0.208 38 Q C 1.933 177.942 176.000 0.015 0.000 0.991 38 Q CA 2.182 57.998 55.803 0.020 0.000 0.867 38 Q CB -0.116 28.637 28.738 0.025 0.000 0.911 38 Q HN 0.205 nan 8.270 nan 0.000 0.417 39 A N 0.647 123.475 122.820 0.013 0.000 1.897 39 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 39 A C 1.988 179.577 177.584 0.009 0.000 1.181 39 A CA 1.317 53.360 52.037 0.010 0.000 0.620 39 A CB -0.364 18.644 19.000 0.013 0.000 0.821 39 A HN 0.310 nan 8.150 nan 0.000 0.443 40 K N -0.359 120.047 120.400 0.010 0.000 2.074 40 K HA -0.109 4.211 4.320 -0.001 0.000 0.209 40 K C 1.754 178.359 176.600 0.008 0.000 1.048 40 K CA 1.127 57.420 56.287 0.009 0.000 0.926 40 K CB -0.388 32.117 32.500 0.008 0.000 0.713 40 K HN 0.328 nan 8.250 nan 0.000 0.444 41 L N 1.551 122.780 121.223 0.009 0.000 2.261 41 L HA -0.196 4.144 4.340 -0.001 0.000 0.216 41 L C 1.856 178.731 176.870 0.008 0.000 1.114 41 L CA 1.596 56.441 54.840 0.009 0.000 0.777 41 L CB -0.607 41.460 42.059 0.013 0.000 0.910 41 L HN 0.207 nan 8.230 nan 0.000 0.440 42 K N -0.158 120.246 120.400 0.006 0.000 2.365 42 K HA -0.115 4.204 4.320 -0.001 0.000 0.199 42 K C 0.675 177.277 176.600 0.003 0.000 1.045 42 K CA 0.029 56.319 56.287 0.003 0.000 0.962 42 K CB -0.636 31.864 32.500 0.000 0.000 0.759 42 K HN 0.232 nan 8.250 nan 0.000 0.469 43 N N 2.472 121.175 118.700 0.004 0.000 2.669 43 N HA -0.214 4.526 4.740 -0.001 0.000 0.266 43 N C -1.128 174.384 175.510 0.003 0.000 1.024 43 N CA 0.946 53.999 53.050 0.004 0.000 0.766 43 N CB -1.552 36.937 38.487 0.004 0.000 0.898 43 N HN 0.530 nan 8.380 nan 0.000 0.548 44 N N -0.621 118.081 118.700 0.003 0.000 2.527 44 N HA 0.175 4.914 4.740 -0.001 0.000 0.279 44 N C -1.111 174.402 175.510 0.005 0.000 1.571 44 N CA 0.018 53.069 53.050 0.003 0.000 0.858 44 N CB 0.020 38.507 38.487 0.001 0.000 1.422 44 N HN 0.095 nan 8.380 nan 0.000 0.491 45 D N -0.831 119.573 120.400 0.006 0.000 2.708 45 D HA -0.173 4.467 4.640 -0.001 0.000 0.236 45 D C -0.795 175.512 176.300 0.011 0.000 1.146 45 D CA 1.023 55.028 54.000 0.009 0.000 0.662 45 D CB -1.741 39.065 40.800 0.009 0.000 1.059 45 D HN 0.469 nan 8.370 nan 0.000 0.428 46 S N 0.003 115.709 115.700 0.010 0.000 2.601 46 S HA 0.466 4.936 4.470 -0.001 0.000 0.271 46 S C 0.328 174.937 174.600 0.015 0.000 1.305 46 S CA -0.531 57.676 58.200 0.012 0.000 1.022 46 S CB 2.342 65.546 63.200 0.007 0.000 0.940 46 S HN 0.377 nan 8.310 nan 0.000 0.525 47 E N 0.753 120.965 120.200 0.020 0.000 2.372 47 E HA 0.506 4.855 4.350 -0.001 0.000 0.279 47 E C -2.080 174.537 176.600 0.029 0.000 0.946 47 E CA -0.593 55.820 56.400 0.022 0.000 0.769 47 E CB 1.485 31.199 29.700 0.022 0.000 1.230 47 E HN 0.354 nan 8.360 nan 0.000 0.442 48 V N 4.853 124.784 119.914 0.029 0.000 2.444 48 V HA 0.367 4.487 4.120 -0.001 0.000 0.294 48 V C -0.083 176.034 176.094 0.038 0.000 1.022 48 V CA -0.635 61.688 62.300 0.038 0.000 0.850 48 V CB 1.259 33.103 31.823 0.035 0.000 0.992 48 V HN 0.617 nan 8.190 nan 0.000 0.426 49 L N 5.573 126.825 121.223 0.048 0.000 2.399 49 L HA 0.737 5.076 4.340 -0.001 0.000 0.266 49 L C -0.157 176.753 176.870 0.067 0.000 1.114 49 L CA -0.737 54.133 54.840 0.050 0.000 0.804 49 L CB 1.679 43.764 42.059 0.045 0.000 1.146 49 L HN 0.573 nan 8.230 nan 0.000 0.451 50 V N -0.234 119.728 119.914 0.080 0.000 2.709 50 V HA 0.662 4.781 4.120 -0.001 0.000 0.308 50 V C -1.240 174.967 176.094 0.188 0.000 1.062 50 V CA -0.648 61.709 62.300 0.095 0.000 0.901 50 V CB 1.849 33.692 31.823 0.034 0.000 1.003 50 V HN 0.591 nan 8.190 nan 0.000 0.425 51 F N 2.953 122.903 119.950 0.001 0.000 2.601 51 F HA 0.792 5.319 4.527 -0.000 0.000 0.309 51 F C -0.824 174.983 175.800 0.012 0.000 1.089 51 F CA -0.179 57.826 58.000 0.008 0.000 0.940 51 F CB 2.227 41.235 39.000 0.014 0.000 1.273 51 F HN 0.828 nan 8.300 nan 0.000 0.450 52 Q N 3.678 123.011 119.800 -0.778 0.000 2.309 52 Q HA 0.532 4.872 4.340 -0.001 0.000 0.273 52 Q C -2.006 173.528 176.000 -0.776 0.000 1.040 52 Q CA -0.337 55.136 55.803 -0.550 0.000 0.834 52 Q CB 2.409 30.991 28.738 -0.260 0.000 1.345 52 Q HN 0.811 nan 8.270 nan 0.000 0.414 53 S N 2.237 117.708 115.700 -0.382 0.000 2.550 53 S HA 0.454 4.923 4.470 -0.001 0.000 0.270 53 S C -0.211 174.373 174.600 -0.026 0.000 1.145 53 S CA -0.446 57.659 58.200 -0.158 0.000 0.852 53 S CB 1.070 64.310 63.200 0.066 0.000 1.119 53 S HN 0.684 nan 8.310 nan 0.000 0.465 54 N N 1.102 119.789 118.700 -0.023 0.000 2.446 54 N HA 0.068 4.807 4.740 -0.001 0.000 0.179 54 N C -0.075 175.483 175.510 0.080 0.000 1.054 54 N CA 0.608 53.648 53.050 -0.015 0.000 0.905 54 N CB 0.136 38.597 38.487 -0.043 0.000 0.973 54 N HN 0.490 nan 8.380 nan 0.000 0.448 55 T N 0.920 115.467 114.554 -0.012 0.000 2.743 55 T HA 0.088 4.438 4.350 -0.001 0.000 0.293 55 T C 1.253 175.921 174.700 -0.054 0.000 0.945 55 T CA -0.371 61.625 62.100 -0.173 0.000 1.030 55 T CB 2.265 70.649 68.868 -0.807 0.000 0.912 55 T HN 0.127 nan 8.240 nan 0.000 0.483 56 E N 3.334 123.429 120.200 -0.175 0.000 2.086 56 E HA -0.210 4.140 4.350 -0.001 0.000 0.200 56 E C 2.309 178.821 176.600 -0.147 0.000 1.012 56 E CA 1.639 57.808 56.400 -0.385 0.000 0.812 56 E CB -0.315 28.980 29.700 -0.674 0.000 0.743 56 E HN 0.864 nan 8.360 nan 0.000 0.453 57 G N -0.314 108.414 108.800 -0.120 0.000 2.450 57 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 57 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 57 G C 1.164 176.216 174.900 0.253 0.000 1.130 57 G CA 0.632 45.757 45.100 0.042 0.000 0.760 57 G HN 0.214 nan 8.290 nan 0.000 0.557 58 F N 0.556 120.506 119.950 0.000 0.000 2.335 58 F HA 0.306 4.832 4.527 -0.001 0.000 0.296 58 F C 2.582 178.416 175.800 0.055 0.000 1.091 58 F CA -0.736 57.298 58.000 0.057 0.000 1.399 58 F CB -0.532 38.575 39.000 0.177 0.000 1.067 58 F HN 0.092 nan 8.300 nan 0.000 0.520 59 I N -0.402 120.350 120.570 0.303 0.000 2.315 59 I HA -0.282 3.888 4.170 -0.001 0.000 0.248 59 I C 2.273 178.361 176.117 -0.048 0.000 1.117 59 I CA 1.335 62.752 61.300 0.195 0.000 1.404 59 I CB -0.444 37.683 38.000 0.212 0.000 1.071 59 I HN 0.029 nan 8.210 nan 0.000 0.419 60 I N 0.661 121.173 120.570 -0.097 0.000 2.252 60 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 60 I C 2.120 177.926 176.117 -0.518 0.000 1.102 60 I CA 1.318 62.459 61.300 -0.266 0.000 1.385 60 I CB -0.407 37.457 38.000 -0.226 0.000 1.064 60 I HN 0.181 nan 8.210 nan 0.000 0.414 61 D N 0.525 120.713 120.400 -0.352 0.000 2.123 61 D HA -0.231 4.409 4.640 -0.001 0.000 0.196 61 D C 2.226 178.319 176.300 -0.345 0.000 0.992 61 D CA 1.208 54.991 54.000 -0.362 0.000 0.833 61 D CB -0.237 40.444 40.800 -0.199 0.000 0.954 61 D HN 0.131 nan 8.370 nan 0.000 0.455 62 R N 0.487 120.760 120.500 -0.378 0.000 2.148 62 R HA 0.036 4.376 4.340 -0.001 0.000 0.227 62 R C 2.195 178.316 176.300 -0.298 0.000 1.103 62 R CA 0.642 56.450 56.100 -0.486 0.000 0.983 62 R CB -0.397 29.272 30.300 -1.053 0.000 0.874 62 R HN 0.183 nan 8.270 nan 0.000 0.451 63 I N -0.715 119.714 120.570 -0.236 0.000 2.286 63 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 63 I C 1.788 177.917 176.117 0.021 0.000 1.104 63 I CA 1.331 62.570 61.300 -0.101 0.000 1.397 63 I CB -0.310 37.646 38.000 -0.072 0.000 1.072 63 I HN 0.350 nan 8.210 nan 0.000 0.417 64 H N -0.210 118.804 119.070 -0.093 0.000 2.352 64 H HA -0.228 4.328 4.556 -0.000 0.000 0.299 64 H C 2.132 177.416 175.328 -0.074 0.000 1.097 64 H CA 1.205 57.210 56.048 -0.072 0.000 1.311 64 H CB 0.025 29.750 29.762 -0.062 0.000 1.377 64 H HN 0.219 nan 8.280 nan 0.000 0.504 65 E N 1.516 121.721 120.200 0.008 0.000 2.085 65 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 65 E C 2.378 178.957 176.600 -0.034 0.000 0.994 65 E CA 1.216 57.593 56.400 -0.038 0.000 0.801 65 E CB -0.341 29.298 29.700 -0.102 0.000 0.743 65 E HN 0.427 nan 8.360 nan 0.000 0.453 66 A N 0.710 123.502 122.820 -0.047 0.000 1.903 66 A HA -0.302 4.018 4.320 -0.001 0.000 0.219 66 A C 2.173 179.756 177.584 -0.001 0.000 1.191 66 A CA 2.418 54.440 52.037 -0.026 0.000 0.638 66 A CB -0.724 18.258 19.000 -0.029 0.000 0.823 66 A HN 0.215 nan 8.150 nan 0.000 0.451 67 K N -0.075 120.330 120.400 0.009 0.000 2.009 67 K HA -0.104 4.216 4.320 -0.001 0.000 0.210 67 K C 2.107 178.710 176.600 0.004 0.000 1.049 67 K CA 1.850 58.142 56.287 0.009 0.000 0.929 67 K CB -0.413 32.090 32.500 0.004 0.000 0.714 67 K HN 0.475 nan 8.250 nan 0.000 0.440 68 R N 0.076 120.577 120.500 0.001 0.000 2.139 68 R HA -0.139 4.201 4.340 -0.001 0.000 0.243 68 R C 2.238 178.538 176.300 -0.001 0.000 1.145 68 R CA 1.834 57.932 56.100 -0.002 0.000 0.976 68 R CB -0.134 30.163 30.300 -0.005 0.000 0.866 68 R HN 0.433 nan 8.270 nan 0.000 0.449 69 Q N -1.104 118.696 119.800 -0.001 0.000 2.424 69 Q HA 0.090 4.429 4.340 -0.001 0.000 0.204 69 Q C 0.840 176.847 176.000 0.012 0.000 0.933 69 Q CA 0.527 56.332 55.803 0.003 0.000 0.929 69 Q CB 0.901 29.638 28.738 -0.001 0.000 1.037 69 Q HN 0.539 nan 8.270 nan 0.000 0.511 70 G N 1.125 109.934 108.800 0.015 0.000 2.147 70 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.244 70 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.244 70 G C 0.208 175.130 174.900 0.037 0.000 1.005 70 G CA 0.007 45.122 45.100 0.025 0.000 0.713 70 G HN 0.221 nan 8.290 nan 0.000 0.515 71 V N 0.421 120.357 119.914 0.036 0.000 2.583 71 V HA 0.274 4.394 4.120 -0.001 0.000 0.302 71 V C 1.920 178.055 176.094 0.070 0.000 1.033 71 V CA 1.698 64.030 62.300 0.053 0.000 1.194 71 V CB 0.851 32.699 31.823 0.042 0.000 0.879 71 V HN 0.703 nan 8.190 nan 0.000 0.482 72 G N 4.007 112.871 108.800 0.106 0.000 2.744 72 G HA2 0.142 4.101 3.960 -0.001 0.000 0.211 72 G HA3 0.142 4.101 3.960 -0.001 0.000 0.211 72 G C -0.101 174.922 174.900 0.205 0.000 1.146 72 G CA 0.211 45.397 45.100 0.144 0.000 0.787 72 G HN 0.502 nan 8.290 nan 0.000 0.534 73 F N -0.809 119.149 119.950 0.014 0.000 2.665 73 F HA 0.558 5.085 4.527 -0.000 0.000 0.308 73 F C -1.444 174.372 175.800 0.027 0.000 1.112 73 F CA -0.938 57.054 58.000 -0.013 0.000 0.972 73 F CB 2.055 41.025 39.000 -0.051 0.000 1.295 73 F HN -0.171 nan 8.300 nan 0.000 0.440 74 V N 4.629 124.615 119.914 0.121 0.000 2.487 74 V HA 0.530 4.649 4.120 -0.001 0.000 0.298 74 V C -1.053 175.215 176.094 0.290 0.000 1.028 74 V CA -0.845 61.557 62.300 0.171 0.000 0.860 74 V CB 1.815 33.669 31.823 0.051 0.000 0.991 74 V HN 0.525 nan 8.190 nan 0.000 0.427 75 V N 6.706 126.782 119.914 0.271 0.000 2.350 75 V HA 0.540 4.660 4.120 -0.001 0.000 0.276 75 V C -0.251 175.950 176.094 0.179 0.000 1.028 75 V CA -0.351 62.097 62.300 0.246 0.000 0.860 75 V CB 1.435 33.398 31.823 0.233 0.000 0.990 75 V HN 0.737 nan 8.190 nan 0.000 0.453 76 I N 4.619 125.266 120.570 0.129 0.000 2.545 76 I HA 0.573 4.743 4.170 -0.001 0.000 0.292 76 I C -0.773 175.349 176.117 0.008 0.000 1.040 76 I CA -0.414 60.926 61.300 0.067 0.000 1.068 76 I CB 2.019 40.003 38.000 -0.027 0.000 1.251 76 I HN 0.578 nan 8.210 nan 0.000 0.424 77 N N 5.991 124.709 118.700 0.031 0.000 2.696 77 N HA 0.400 5.140 4.740 -0.001 0.000 0.246 77 N C 0.037 175.534 175.510 -0.020 0.000 1.057 77 N CA -0.237 52.779 53.050 -0.057 0.000 0.867 77 N CB 1.767 40.282 38.487 0.047 0.000 1.141 77 N HN 0.744 nan 8.380 nan 0.000 0.517 78 A N 2.025 124.812 122.820 -0.054 0.000 2.235 78 A HA 0.398 4.717 4.320 -0.001 0.000 0.208 78 A C 1.390 178.954 177.584 -0.033 0.000 1.172 78 A CA 0.606 52.645 52.037 0.004 0.000 0.786 78 A CB -0.884 18.131 19.000 0.025 0.000 0.804 78 A HN 0.911 nan 8.150 nan 0.000 0.479 79 G N -0.563 108.214 108.800 -0.039 0.000 2.596 79 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.295 79 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.295 79 G C 1.395 176.258 174.900 -0.061 0.000 1.240 79 G CA 1.120 46.199 45.100 -0.035 0.000 0.985 79 G HN 1.462 nan 8.290 nan 0.000 0.555 80 A N -1.809 120.948 122.820 -0.106 0.000 2.024 80 A HA 0.071 4.390 4.320 -0.001 0.000 0.220 80 A C 2.149 179.749 177.584 0.027 0.000 1.164 80 A CA 2.603 54.640 52.037 0.001 0.000 0.643 80 A CB -0.530 18.452 19.000 -0.030 0.000 0.806 80 A HN 0.886 nan 8.150 nan 0.000 0.451 81 Y N 1.141 121.445 120.300 0.005 0.000 2.403 81 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 81 Y C 2.682 178.564 175.900 -0.031 0.000 1.143 81 Y CA 0.868 58.966 58.100 -0.003 0.000 1.257 81 Y CB -1.734 36.717 38.460 -0.015 0.000 0.984 81 Y HN 0.335 nan 8.280 nan 0.000 0.550 82 T N -0.862 113.681 114.554 -0.018 0.000 2.760 82 T HA -0.235 4.115 4.350 -0.001 0.000 0.269 82 T C 1.237 175.923 174.700 -0.023 0.000 1.047 82 T CA 2.097 64.126 62.100 -0.119 0.000 1.139 82 T CB -0.281 68.387 68.868 -0.333 0.000 0.855 82 T HN 0.527 nan 8.240 nan 0.000 0.471 83 H N 0.014 119.271 119.070 0.311 0.000 2.592 83 H HA 0.230 4.786 4.556 -0.000 0.000 0.265 83 H C 2.291 177.861 175.328 0.403 0.000 0.955 83 H CA 1.444 57.676 56.048 0.307 0.000 1.175 83 H CB 0.169 30.114 29.762 0.306 0.000 1.433 83 H HN 0.586 nan 8.280 nan 0.000 0.537 84 T N -3.485 111.333 114.554 0.439 0.000 2.986 84 T HA 0.136 4.486 4.350 -0.001 0.000 0.264 84 T C 0.848 175.600 174.700 0.086 0.000 0.964 84 T CA -0.243 62.047 62.100 0.316 0.000 0.895 84 T CB 0.165 69.177 68.868 0.241 0.000 1.163 84 T HN 0.002 nan 8.240 nan 0.000 0.517 85 S N 1.303 117.033 115.700 0.051 0.000 2.434 85 S HA 0.472 4.942 4.470 -0.001 0.000 0.318 85 S C 0.894 175.311 174.600 -0.306 0.000 1.062 85 S CA -0.599 57.503 58.200 -0.164 0.000 1.116 85 S CB 0.562 63.676 63.200 -0.143 0.000 0.977 85 S HN 0.240 nan 8.310 nan 0.000 0.480 86 V N 4.982 124.608 119.914 -0.480 0.000 3.306 86 V HA 0.093 4.213 4.120 -0.001 0.000 0.264 86 V C 2.248 178.209 176.094 -0.220 0.000 1.149 86 V CA 1.645 63.668 62.300 -0.462 0.000 1.143 86 V CB -0.481 31.039 31.823 -0.505 0.000 0.767 86 V HN 0.844 nan 8.190 nan 0.000 0.476 87 G N 0.045 108.725 108.800 -0.201 0.000 2.411 87 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.213 87 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.213 87 G C 1.521 176.353 174.900 -0.113 0.000 1.166 87 G CA 0.406 45.424 45.100 -0.137 0.000 0.802 87 G HN 0.456 nan 8.290 nan 0.000 0.533 88 I N 0.712 121.200 120.570 -0.137 0.000 2.208 88 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 88 I C 2.848 178.892 176.117 -0.122 0.000 1.097 88 I CA 1.361 62.589 61.300 -0.121 0.000 1.363 88 I CB -0.167 37.769 38.000 -0.107 0.000 1.051 88 I HN 0.148 nan 8.210 nan 0.000 0.413 89 R N 1.099 121.544 120.500 -0.091 0.000 2.081 89 R HA -0.208 4.132 4.340 -0.001 0.000 0.235 89 R C 1.607 177.898 176.300 -0.014 0.000 1.131 89 R CA 2.190 58.264 56.100 -0.042 0.000 0.960 89 R CB -0.359 29.977 30.300 0.060 0.000 0.856 89 R HN 0.256 nan 8.270 nan 0.000 0.436 90 D N 0.643 121.031 120.400 -0.021 0.000 2.178 90 D HA -0.052 4.588 4.640 -0.001 0.000 0.202 90 D C 1.766 178.076 176.300 0.017 0.000 0.974 90 D CA 1.365 55.365 54.000 0.001 0.000 0.841 90 D CB -0.127 40.666 40.800 -0.012 0.000 0.953 90 D HN 0.430 nan 8.370 nan 0.000 0.478 91 A N 0.452 123.287 122.820 0.024 0.000 1.877 91 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 91 A C 2.296 179.903 177.584 0.038 0.000 1.186 91 A CA 0.889 52.980 52.037 0.090 0.000 0.620 91 A CB -0.727 18.320 19.000 0.080 0.000 0.822 91 A HN 0.207 nan 8.150 nan 0.000 0.443 92 L N -0.571 120.634 121.223 -0.031 0.000 2.056 92 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 92 L C 2.523 179.427 176.870 0.057 0.000 1.078 92 L CA 0.825 55.650 54.840 -0.026 0.000 0.749 92 L CB -0.484 41.459 42.059 -0.194 0.000 0.901 92 L HN 0.358 nan 8.230 nan 0.000 0.433 93 L N -0.561 120.701 121.223 0.066 0.000 2.093 93 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 93 L C 2.640 179.527 176.870 0.030 0.000 1.085 93 L CA 1.373 56.254 54.840 0.068 0.000 0.755 93 L CB -1.127 40.973 42.059 0.068 0.000 0.904 93 L HN 0.334 nan 8.230 nan 0.000 0.435 94 G N -0.242 108.563 108.800 0.009 0.000 2.408 94 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 94 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 94 G C 1.593 176.468 174.900 -0.041 0.000 1.150 94 G CA 1.181 46.264 45.100 -0.028 0.000 0.776 94 G HN 0.450 nan 8.290 nan 0.000 0.542 95 T N -1.910 112.631 114.554 -0.022 0.000 3.088 95 T HA 0.427 4.777 4.350 -0.001 0.000 0.259 95 T C 1.631 176.332 174.700 0.001 0.000 1.122 95 T CA 1.022 63.112 62.100 -0.017 0.000 1.095 95 T CB -0.039 68.835 68.868 0.009 0.000 0.930 95 T HN 1.363 nan 8.240 nan 0.000 0.508 96 A N 0.845 123.673 122.820 0.014 0.000 2.822 96 A HA -0.129 4.191 4.320 -0.001 0.000 0.287 96 A C 0.270 177.863 177.584 0.016 0.000 1.479 96 A CA 0.558 52.608 52.037 0.022 0.000 0.779 96 A CB -2.708 16.303 19.000 0.018 0.000 1.022 96 A HN 0.737 nan 8.150 nan 0.000 0.532 97 I N 1.215 121.793 120.570 0.014 0.000 2.365 97 I HA 0.345 4.515 4.170 -0.001 0.000 0.291 97 I C -1.625 174.440 176.117 -0.087 0.000 1.004 97 I CA -2.248 59.036 61.300 -0.027 0.000 1.311 97 I CB 1.243 39.232 38.000 -0.018 0.000 1.401 97 I HN 0.172 nan 8.210 nan 0.000 0.491 98 P HA 0.301 nan 4.420 nan 0.000 0.276 98 P C -1.115 175.664 177.300 -0.867 0.000 1.244 98 P CA -0.050 62.700 63.100 -0.582 0.000 0.801 98 P CB 0.739 31.964 31.700 -0.791 0.000 1.006 99 F N -0.712 118.781 119.950 -0.762 0.000 2.643 99 F HA 0.763 5.290 4.527 -0.001 0.000 0.314 99 F C -1.377 174.300 175.800 -0.205 0.000 1.096 99 F CA -1.403 56.286 58.000 -0.519 0.000 0.953 99 F CB 1.122 39.980 39.000 -0.237 0.000 1.345 99 F HN 0.038 nan 8.300 nan 0.000 0.468 100 I N 1.187 121.902 120.570 0.242 0.000 2.545 100 I HA 0.303 4.472 4.170 -0.001 0.000 0.292 100 I C -0.979 175.258 176.117 0.199 0.000 1.040 100 I CA -0.684 60.710 61.300 0.155 0.000 1.068 100 I CB 2.178 40.275 38.000 0.162 0.000 1.251 100 I HN 0.753 nan 8.210 nan 0.000 0.424 101 E N 5.453 125.725 120.200 0.120 0.000 2.146 101 E HA 0.496 4.846 4.350 -0.001 0.000 0.282 101 E C -1.581 174.941 176.600 -0.130 0.000 0.989 101 E CA -0.507 55.919 56.400 0.044 0.000 0.799 101 E CB 1.555 31.309 29.700 0.089 0.000 1.088 101 E HN 0.311 nan 8.360 nan 0.000 0.397 102 V N 5.509 125.265 119.914 -0.262 0.000 2.555 102 V HA 0.323 4.443 4.120 -0.001 0.000 0.302 102 V C -0.545 175.235 176.094 -0.523 0.000 1.038 102 V CA -0.727 61.357 62.300 -0.360 0.000 0.887 102 V CB 1.704 33.247 31.823 -0.467 0.000 0.991 102 V HN 0.691 nan 8.190 nan 0.000 0.434 103 H N 4.593 123.572 119.070 -0.152 0.000 2.589 103 H HA 0.471 5.027 4.556 -0.001 0.000 0.351 103 H C 0.747 176.004 175.328 -0.119 0.000 1.074 103 H CA -0.540 55.440 56.048 -0.112 0.000 1.203 103 H CB 2.441 32.160 29.762 -0.072 0.000 1.558 103 H HN 0.481 nan 8.280 nan 0.000 0.522 104 I N 1.196 121.785 120.570 0.032 0.000 2.142 104 I HA -0.182 3.988 4.170 -0.001 0.000 0.240 104 I C 1.410 177.558 176.117 0.052 0.000 1.078 104 I CA 1.339 62.660 61.300 0.035 0.000 1.343 104 I CB 0.002 38.059 38.000 0.094 0.000 1.046 104 I HN 0.511 nan 8.210 nan 0.000 0.405 105 T N -1.395 113.193 114.554 0.056 0.000 2.927 105 T HA 0.198 4.547 4.350 -0.001 0.000 0.281 105 T C 0.096 174.788 174.700 -0.014 0.000 0.998 105 T CA -0.783 61.331 62.100 0.024 0.000 1.019 105 T CB 1.438 70.313 68.868 0.012 0.000 1.061 105 T HN 0.003 nan 8.240 nan 0.000 0.518 106 N N 1.351 120.032 118.700 -0.032 0.000 2.421 106 N HA 0.049 4.789 4.740 -0.001 0.000 0.260 106 N C 1.150 176.549 175.510 -0.184 0.000 1.173 106 N CA -0.141 52.865 53.050 -0.074 0.000 0.960 106 N CB -0.091 38.378 38.487 -0.031 0.000 1.273 106 N HN 0.514 nan 8.380 nan 0.000 0.497 107 V N 3.615 123.326 119.914 -0.338 0.000 2.439 107 V HA -0.250 3.869 4.120 -0.001 0.000 0.253 107 V C 1.581 177.300 176.094 -0.625 0.000 1.074 107 V CA 1.590 63.587 62.300 -0.506 0.000 1.076 107 V CB -0.777 30.593 31.823 -0.755 0.000 0.664 107 V HN 0.747 nan 8.190 nan 0.000 0.461 108 H N -0.698 118.143 119.070 -0.381 0.000 2.563 108 H HA -0.014 4.542 4.556 -0.001 0.000 0.272 108 H C 2.085 177.209 175.328 -0.340 0.000 1.005 108 H CA 0.760 56.448 56.048 -0.599 0.000 1.171 108 H CB 0.079 29.592 29.762 -0.415 0.000 1.351 108 H HN 0.589 nan 8.280 nan 0.000 0.602 109 Q N 0.060 119.772 119.800 -0.146 0.000 2.392 109 Q HA 0.105 4.444 4.340 -0.001 0.000 0.203 109 Q C 0.703 176.683 176.000 -0.034 0.000 0.917 109 Q CA 0.065 55.836 55.803 -0.053 0.000 0.939 109 Q CB 0.855 29.565 28.738 -0.048 0.000 1.063 109 Q HN 0.347 nan 8.270 nan 0.000 0.516 110 R N 0.324 120.787 120.500 -0.062 0.000 2.740 110 R HA 0.250 4.590 4.340 -0.001 0.000 0.223 110 R C -0.389 175.881 176.300 -0.049 0.000 1.362 110 R CA -0.799 55.252 56.100 -0.081 0.000 1.069 110 R CB 0.471 30.671 30.300 -0.167 0.000 1.739 110 R HN -0.014 nan 8.270 nan 0.000 0.533 111 E N 2.805 122.861 120.200 -0.241 0.000 2.502 111 E HA -0.064 4.286 4.350 -0.001 0.000 0.261 111 E C -1.634 174.676 176.600 -0.483 0.000 0.974 111 E CA -0.660 55.530 56.400 -0.349 0.000 0.936 111 E CB 0.215 29.616 29.700 -0.498 0.000 0.926 111 E HN 0.319 nan 8.360 nan 0.000 0.459 112 P HA -0.254 nan 4.420 nan 0.000 0.217 112 P C 1.133 178.113 177.300 -0.533 0.000 1.148 112 P CA 1.439 63.984 63.100 -0.925 0.000 0.834 112 P CB -0.144 31.281 31.700 -0.457 0.000 0.783 113 F N 0.806 120.606 119.950 -0.250 0.000 2.269 113 F HA -0.025 4.501 4.527 -0.000 0.000 0.301 113 F C 1.910 177.542 175.800 -0.281 0.000 1.082 113 F CA 0.665 58.548 58.000 -0.195 0.000 1.360 113 F CB -1.463 37.459 39.000 -0.131 0.000 1.041 113 F HN -0.251 nan 8.300 nan 0.000 0.512 114 R N 0.035 120.065 120.500 -0.783 0.000 2.313 114 R HA 0.031 4.371 4.340 -0.001 0.000 0.199 114 R C 1.623 177.753 176.300 -0.284 0.000 0.958 114 R CA 0.735 56.312 56.100 -0.871 0.000 1.047 114 R CB -0.780 29.053 30.300 -0.779 0.000 0.955 114 R HN 0.591 nan 8.270 nan 0.000 0.481 115 H N 1.125 120.023 119.070 -0.288 0.000 2.428 115 H HA -0.015 4.541 4.556 -0.001 0.000 0.296 115 H C 0.446 175.788 175.328 0.024 0.000 1.062 115 H CA 0.237 56.236 56.048 -0.081 0.000 1.350 115 H CB 0.311 30.089 29.762 0.028 0.000 1.403 115 H HN 0.207 nan 8.280 nan 0.000 0.533 116 Q N 2.035 121.919 119.800 0.140 0.000 2.288 116 Q HA 0.290 4.630 4.340 -0.001 0.000 0.254 116 Q C -0.326 175.789 176.000 0.193 0.000 0.932 116 Q CA -0.161 55.703 55.803 0.102 0.000 0.902 116 Q CB 2.294 31.038 28.738 0.009 0.000 1.203 116 Q HN 0.033 nan 8.270 nan 0.000 0.415 117 S N 1.630 117.392 115.700 0.104 0.000 2.536 117 S HA 0.421 4.890 4.470 -0.001 0.000 0.287 117 S C -0.745 173.859 174.600 0.007 0.000 1.101 117 S CA -0.621 57.665 58.200 0.143 0.000 0.950 117 S CB 0.737 64.052 63.200 0.193 0.000 1.056 117 S HN 0.553 nan 8.310 nan 0.000 0.481 118 Y N 3.724 124.105 120.300 0.136 0.000 2.471 118 Y HA 0.324 4.874 4.550 -0.000 0.000 0.286 118 Y C 1.255 177.227 175.900 0.119 0.000 1.188 118 Y CA 0.175 58.340 58.100 0.109 0.000 1.286 118 Y CB -0.012 38.495 38.460 0.078 0.000 1.072 118 Y HN 0.538 nan 8.280 nan 0.000 0.517 119 L N -2.610 118.770 121.223 0.261 0.000 2.467 119 L HA 0.030 4.369 4.340 -0.001 0.000 0.213 119 L C 2.134 179.192 176.870 0.313 0.000 1.053 119 L CA 0.370 55.400 54.840 0.316 0.000 0.847 119 L CB -0.490 41.723 42.059 0.257 0.000 1.075 119 L HN -0.079 nan 8.230 nan 0.000 0.479 120 S N 0.999 116.824 115.700 0.208 0.000 2.370 120 S HA -0.202 4.268 4.470 -0.001 0.000 0.226 120 S C 1.549 176.198 174.600 0.081 0.000 1.033 120 S CA 1.797 60.078 58.200 0.136 0.000 1.011 120 S CB -0.509 62.767 63.200 0.126 0.000 0.852 120 S HN 0.620 nan 8.310 nan 0.000 0.457 121 D N 0.444 120.899 120.400 0.093 0.000 2.371 121 D HA -0.080 4.560 4.640 -0.001 0.000 0.221 121 D C 1.192 177.515 176.300 0.038 0.000 0.986 121 D CA 0.680 54.714 54.000 0.056 0.000 0.899 121 D CB 0.001 40.837 40.800 0.060 0.000 0.902 121 D HN 0.260 nan 8.370 nan 0.000 0.530 122 K N 0.001 120.438 120.400 0.061 0.000 2.402 122 K HA 0.301 4.620 4.320 -0.001 0.000 0.203 122 K C 0.692 177.083 176.600 -0.350 0.000 1.077 122 K CA -0.161 56.125 56.287 -0.002 0.000 1.051 122 K CB 1.507 34.111 32.500 0.173 0.000 0.907 122 K HN 0.118 nan 8.250 nan 0.000 0.554 123 A N 1.079 123.616 122.820 -0.471 0.000 2.366 123 A HA 0.206 4.526 4.320 -0.001 0.000 0.249 123 A C 1.666 178.933 177.584 -0.529 0.000 1.084 123 A CA -0.237 51.206 52.037 -0.990 0.000 0.794 123 A CB 0.481 19.223 19.000 -0.429 0.000 1.034 123 A HN -0.092 nan 8.150 nan 0.000 0.491 124 V N 0.843 120.460 119.914 -0.495 0.000 2.261 124 V HA 0.094 4.213 4.120 -0.001 0.000 0.246 124 V C 1.355 177.354 176.094 -0.158 0.000 1.047 124 V CA 2.316 64.501 62.300 -0.192 0.000 1.015 124 V CB -1.161 30.653 31.823 -0.015 0.000 0.642 124 V HN 1.140 nan 8.190 nan 0.000 0.446 125 A N -1.250 121.459 122.820 -0.186 0.000 2.566 125 A HA 0.753 5.072 4.320 -0.001 0.000 0.292 125 A C -1.433 176.090 177.584 -0.102 0.000 1.112 125 A CA -0.411 51.526 52.037 -0.166 0.000 0.707 125 A CB 2.201 21.028 19.000 -0.288 0.000 1.302 125 A HN 0.068 nan 8.150 nan 0.000 0.409 126 V N 1.097 120.973 119.914 -0.064 0.000 2.569 126 V HA 0.462 4.582 4.120 -0.001 0.000 0.301 126 V C -0.977 175.113 176.094 -0.007 0.000 1.044 126 V CA -0.038 62.259 62.300 -0.005 0.000 0.874 126 V CB 1.403 33.262 31.823 0.061 0.000 1.002 126 V HN 0.687 nan 8.190 nan 0.000 0.424 127 I N 5.210 125.767 120.570 -0.021 0.000 2.382 127 I HA 0.593 4.763 4.170 -0.001 0.000 0.286 127 I C -0.309 175.814 176.117 0.011 0.000 1.002 127 I CA -0.337 60.945 61.300 -0.030 0.000 1.135 127 I CB 1.452 39.395 38.000 -0.093 0.000 1.288 127 I HN 0.834 nan 8.210 nan 0.000 0.448 128 C N 3.198 122.532 119.300 0.056 0.000 2.481 128 C HA 0.904 5.364 4.460 -0.001 0.000 0.324 128 C C 0.768 175.786 174.990 0.046 0.000 1.170 128 C CA 0.063 59.131 59.018 0.082 0.000 1.361 128 C CB 0.655 28.490 27.740 0.158 0.000 1.977 128 C HN 1.163 nan 8.230 nan 0.000 0.459 129 G N 2.638 111.460 108.800 0.036 0.000 2.154 129 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.186 129 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.186 129 G C -0.131 174.797 174.900 0.046 0.000 1.000 129 G CA 0.232 45.351 45.100 0.032 0.000 0.664 129 G HN 1.129 nan 8.290 nan 0.000 0.513 130 L N 1.540 122.793 121.223 0.051 0.000 2.629 130 L HA 0.551 4.890 4.340 -0.001 0.000 0.230 130 L C 1.866 178.810 176.870 0.123 0.000 1.151 130 L CA 1.568 56.466 54.840 0.097 0.000 0.924 130 L CB -0.549 41.571 42.059 0.101 0.000 1.137 130 L HN 1.361 nan 8.230 nan 0.000 0.457 131 G N -0.369 108.482 108.800 0.085 0.000 2.598 131 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.269 131 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.269 131 G C 1.057 176.037 174.900 0.133 0.000 1.289 131 G CA 0.740 45.901 45.100 0.102 0.000 0.926 131 G HN 0.584 nan 8.290 nan 0.000 0.567 132 V N -2.958 117.070 119.914 0.191 0.000 2.759 132 V HA -0.032 4.087 4.120 -0.001 0.000 0.256 132 V C 2.227 178.513 176.094 0.320 0.000 1.080 132 V CA 2.672 65.154 62.300 0.304 0.000 1.101 132 V CB -1.019 30.952 31.823 0.246 0.000 0.698 132 V HN 1.147 nan 8.190 nan 0.000 0.477 133 Y N 2.902 123.263 120.300 0.101 0.000 2.421 133 Y HA 0.185 4.735 4.550 -0.000 0.000 0.292 133 Y C 2.297 178.226 175.900 0.047 0.000 1.136 133 Y CA 0.783 58.930 58.100 0.077 0.000 1.255 133 Y CB -0.718 37.771 38.460 0.048 0.000 0.991 133 Y HN 0.263 nan 8.280 nan 0.000 0.552 134 G N 0.088 108.873 108.800 -0.025 0.000 2.556 134 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.220 134 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.220 134 G C 1.295 176.056 174.900 -0.232 0.000 1.156 134 G CA 1.700 46.688 45.100 -0.187 0.000 0.766 134 G HN 0.545 nan 8.290 nan 0.000 0.583 135 Y N 1.018 121.281 120.300 -0.062 0.000 2.200 135 Y HA -0.058 4.491 4.550 -0.001 0.000 0.290 135 Y C 3.368 179.209 175.900 -0.098 0.000 1.137 135 Y CA 1.537 59.606 58.100 -0.052 0.000 1.163 135 Y CB -0.885 37.568 38.460 -0.011 0.000 0.988 135 Y HN 0.132 nan 8.280 nan 0.000 0.518 136 T N 0.095 114.658 114.554 0.015 0.000 2.652 136 T HA -0.284 4.066 4.350 -0.001 0.000 0.267 136 T C 2.251 176.822 174.700 -0.215 0.000 1.039 136 T CA 1.591 63.639 62.100 -0.087 0.000 1.153 136 T CB -0.764 68.076 68.868 -0.046 0.000 0.863 136 T HN 0.456 nan 8.240 nan 0.000 0.428 137 A N 1.434 123.975 122.820 -0.466 0.000 1.933 137 A HA 0.163 4.483 4.320 -0.001 0.000 0.218 137 A C 2.665 180.164 177.584 -0.142 0.000 1.175 137 A CA 1.861 53.689 52.037 -0.349 0.000 0.628 137 A CB -1.135 17.591 19.000 -0.457 0.000 0.814 137 A HN 0.522 nan 8.150 nan 0.000 0.444 138 A N -0.021 122.727 122.820 -0.120 0.000 1.877 138 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 138 A C 2.120 179.698 177.584 -0.009 0.000 1.186 138 A CA 1.593 53.606 52.037 -0.040 0.000 0.620 138 A CB -0.615 18.376 19.000 -0.014 0.000 0.822 138 A HN 0.493 nan 8.150 nan 0.000 0.443 139 I N -0.591 119.976 120.570 -0.005 0.000 2.286 139 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 139 I C 2.489 178.580 176.117 -0.044 0.000 1.115 139 I CA 1.084 62.377 61.300 -0.012 0.000 1.392 139 I CB -0.260 37.753 38.000 0.022 0.000 1.065 139 I HN 0.266 nan 8.210 nan 0.000 0.418 140 E N 0.235 120.416 120.200 -0.031 0.000 2.058 140 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 140 E C 1.979 178.561 176.600 -0.030 0.000 0.997 140 E CA 1.561 57.947 56.400 -0.024 0.000 0.801 140 E CB -0.454 29.242 29.700 -0.006 0.000 0.746 140 E HN 0.557 nan 8.360 nan 0.000 0.450 141 Y N 0.854 121.065 120.300 -0.147 0.000 2.200 141 Y HA -0.150 4.400 4.550 -0.001 0.000 0.290 141 Y C 2.210 177.935 175.900 -0.291 0.000 1.137 141 Y CA 1.646 59.654 58.100 -0.153 0.000 1.163 141 Y CB -0.370 38.016 38.460 -0.123 0.000 0.988 141 Y HN 0.027 nan 8.280 nan 0.000 0.518 142 A N 0.596 123.201 122.820 -0.358 0.000 1.892 142 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 142 A C 2.224 179.548 177.584 -0.433 0.000 1.188 142 A CA 2.194 53.716 52.037 -0.858 0.000 0.631 142 A CB -1.264 17.357 19.000 -0.632 0.000 0.822 142 A HN 0.566 nan 8.150 nan 0.000 0.447 143 L N -1.235 119.856 121.223 -0.220 0.000 2.291 143 L HA -0.087 4.252 4.340 -0.001 0.000 0.214 143 L C 1.239 178.043 176.870 -0.110 0.000 1.120 143 L CA 0.998 55.769 54.840 -0.115 0.000 0.799 143 L CB -0.387 41.630 42.059 -0.069 0.000 0.925 143 L HN 0.374 nan 8.230 nan 0.000 0.446 144 N N -1.602 116.998 118.700 -0.166 0.000 2.268 144 N HA 0.003 4.743 4.740 -0.001 0.000 0.204 144 N C -0.332 175.057 175.510 -0.200 0.000 1.124 144 N CA -0.157 52.793 53.050 -0.166 0.000 0.838 144 N CB 0.187 38.563 38.487 -0.185 0.000 0.994 144 N HN 0.161 nan 8.380 nan 0.000 0.489 145 Y N 1.797 121.893 120.300 -0.340 0.000 2.316 145 Y HA 0.197 4.746 4.550 -0.001 0.000 0.331 145 Y C 0.202 176.037 175.900 -0.109 0.000 1.083 145 Y CA -0.692 57.235 58.100 -0.288 0.000 1.206 145 Y CB 0.508 38.819 38.460 -0.248 0.000 1.195 145 Y HN 0.039 nan 8.280 nan 0.000 0.497 146 Q N 5.891 125.424 119.800 -0.445 0.000 2.289 146 Q HA 0.123 4.463 4.340 -0.001 0.000 0.273 146 Q C 0.098 176.019 176.000 -0.131 0.000 1.029 146 Q CA -0.140 55.502 55.803 -0.268 0.000 0.896 146 Q CB 0.752 29.320 28.738 -0.283 0.000 1.182 146 Q HN 0.741 nan 8.270 nan 0.000 0.385 147 L N 0.000 121.230 121.223 0.011 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 147 L CA 0.000 54.894 54.840 0.090 0.000 0.813 147 L CB 0.000 42.088 42.059 0.049 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502