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 3imm_1_C DATA FIRST_RESID 26 DATA SEQUENCE NKWKPLFGKN LENANYNPEV WSETDGVLGA VKDESIWTKD EYENFELDLD DATA SEQUENCE FKTDVGTNSG VVVYCTDTKD WIPNSVEIQI ADDHCEKWGN GKPYEKCGAI DATA SEQUENCE YGHLGAVQDK VVKKPGEWNH XRIKCAGQHI XVILNGKKVT EXDXSKWTSG DATA SEQUENCE TKNPDGSDIP SWLPKPFAEL PTKGFIGLQG KHGDSLIWFR NIKIRSL 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.397 175.510 -0.189 0.000 1.280 26 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 26 N CB 0.000 38.424 38.487 -0.105 0.000 1.341 27 K N 1.215 121.525 120.400 -0.150 0.000 2.166 27 K HA 0.373 4.693 4.320 -0.000 0.000 0.245 27 K C -0.675 175.839 176.600 -0.143 0.000 0.967 27 K CA -0.546 55.642 56.287 -0.165 0.000 0.863 27 K CB 1.594 34.068 32.500 -0.043 0.000 1.107 27 K HN 0.318 nan 8.250 nan 0.000 0.436 28 W N 2.669 123.958 121.300 -0.018 0.000 2.210 28 W HA 0.049 4.709 4.660 -0.000 0.000 0.330 28 W C 0.443 176.941 176.519 -0.036 0.000 1.334 28 W CA -0.005 57.319 57.345 -0.034 0.000 1.227 28 W CB 0.378 29.812 29.460 -0.043 0.000 1.178 28 W HN 0.437 nan 8.180 nan 0.000 0.560 29 K N 3.128 123.669 120.400 0.235 0.000 2.426 29 K HA 0.569 4.888 4.320 -0.000 0.000 0.251 29 K C -2.917 173.713 176.600 0.049 0.000 0.941 29 K CA -2.437 53.917 56.287 0.112 0.000 0.808 29 K CB 1.800 34.344 32.500 0.072 0.000 1.265 29 K HN -0.033 nan 8.250 nan 0.000 0.432 30 P HA -0.097 nan 4.420 nan 0.000 0.262 30 P C 0.497 177.725 177.300 -0.120 0.000 1.182 30 P CA -0.324 62.742 63.100 -0.056 0.000 0.761 30 P CB 0.390 32.078 31.700 -0.019 0.000 0.795 31 L N 3.796 124.844 121.223 -0.291 0.000 2.079 31 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 31 L C 1.176 177.790 176.870 -0.427 0.000 1.081 31 L CA 2.139 56.667 54.840 -0.519 0.000 0.752 31 L CB -0.761 40.732 42.059 -0.943 0.000 0.896 31 L HN 0.251 nan 8.230 nan 0.000 0.433 32 F N -0.141 119.751 119.950 -0.097 0.000 2.647 32 F HA 0.550 5.077 4.527 0.000 0.000 0.300 32 F C 1.460 177.236 175.800 -0.041 0.000 1.106 32 F CA -0.155 57.792 58.000 -0.089 0.000 1.313 32 F CB -0.626 38.267 39.000 -0.179 0.000 1.007 32 F HN 0.187 nan 8.300 nan 0.000 0.536 33 G N 0.478 109.348 108.800 0.116 0.000 2.593 33 G HA2 0.060 4.020 3.960 -0.000 0.000 0.237 33 G HA3 0.060 4.020 3.960 -0.000 0.000 0.237 33 G C -0.064 174.879 174.900 0.071 0.000 1.312 33 G CA -0.360 44.792 45.100 0.087 0.000 0.896 33 G HN 0.508 nan 8.290 nan 0.000 0.574 34 K N 0.130 120.566 120.400 0.061 0.000 2.156 34 K HA 0.674 4.994 4.320 -0.000 0.000 0.271 34 K C 1.055 177.688 176.600 0.056 0.000 0.995 34 K CA 0.408 56.726 56.287 0.051 0.000 0.890 34 K CB 0.136 32.662 32.500 0.043 0.000 1.073 34 K HN 1.851 nan 8.250 nan 0.000 0.454 35 N N 0.745 119.474 118.700 0.049 0.000 2.741 35 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 35 N C 0.136 175.667 175.510 0.035 0.000 1.112 35 N CA 1.067 54.147 53.050 0.050 0.000 0.750 35 N CB -1.801 36.725 38.487 0.065 0.000 1.119 35 N HN 1.004 nan 8.380 nan 0.000 0.561 36 L N -1.802 119.421 121.223 -0.002 0.000 4.232 36 L HA -0.304 4.036 4.340 -0.000 0.000 0.415 36 L C 1.738 178.632 176.870 0.040 0.000 1.168 36 L CA 1.647 56.423 54.840 -0.106 0.000 0.966 36 L CB -1.705 40.049 42.059 -0.508 0.000 2.052 36 L HN 0.562 nan 8.230 nan 0.000 0.887 37 E N -0.881 119.376 120.200 0.096 0.000 2.409 37 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 37 E C 1.222 177.895 176.600 0.123 0.000 1.024 37 E CA 1.318 57.790 56.400 0.121 0.000 0.861 37 E CB -0.080 29.674 29.700 0.091 0.000 0.788 37 E HN 0.543 nan 8.360 nan 0.000 0.521 38 N N 0.525 119.307 118.700 0.136 0.000 2.279 38 N HA 0.246 4.986 4.740 -0.000 0.000 0.226 38 N C -1.319 174.310 175.510 0.199 0.000 1.126 38 N CA 0.084 53.230 53.050 0.160 0.000 0.846 38 N CB 1.183 39.772 38.487 0.170 0.000 1.050 38 N HN 0.323 nan 8.380 nan 0.000 0.502 39 A N -0.131 122.761 122.820 0.120 0.000 2.355 39 A HA 0.598 4.918 4.320 -0.000 0.000 0.324 39 A C -0.646 177.026 177.584 0.146 0.000 1.117 39 A CA -0.787 51.251 52.037 0.001 0.000 0.785 39 A CB 0.880 19.494 19.000 -0.645 0.000 1.254 39 A HN 0.170 nan 8.150 nan 0.000 0.453 40 N N 1.445 120.210 118.700 0.108 0.000 2.426 40 N HA 0.587 5.327 4.740 -0.000 0.000 0.257 40 N C -1.276 174.322 175.510 0.146 0.000 1.002 40 N CA 0.287 53.401 53.050 0.106 0.000 0.942 40 N CB 1.074 39.593 38.487 0.053 0.000 1.112 40 N HN 0.667 nan 8.380 nan 0.000 0.499 41 Y N -0.587 119.661 120.300 -0.087 0.000 2.677 41 Y HA 0.421 4.971 4.550 0.000 0.000 0.334 41 Y C -1.424 174.488 175.900 0.021 0.000 1.196 41 Y CA -1.413 56.638 58.100 -0.083 0.000 1.059 41 Y CB 0.852 39.160 38.460 -0.253 0.000 1.315 41 Y HN 0.194 nan 8.280 nan 0.000 0.455 42 N N 2.639 121.410 118.700 0.118 0.000 2.437 42 N HA 0.426 5.166 4.740 -0.000 0.000 0.259 42 N C -2.267 173.315 175.510 0.121 0.000 0.983 42 N CA -2.865 50.188 53.050 0.006 0.000 0.937 42 N CB 1.752 40.291 38.487 0.086 0.000 1.122 42 N HN 0.503 nan 8.380 nan 0.000 0.499 43 P HA 0.004 nan 4.420 nan 0.000 0.233 43 P C 0.316 177.702 177.300 0.143 0.000 1.167 43 P CA 0.917 64.113 63.100 0.161 0.000 0.770 43 P CB 0.440 32.157 31.700 0.028 0.000 0.837 44 E N -0.683 119.562 120.200 0.074 0.000 2.427 44 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 44 E C 1.433 178.053 176.600 0.032 0.000 1.028 44 E CA 0.418 56.847 56.400 0.048 0.000 0.864 44 E CB 0.082 29.794 29.700 0.020 0.000 0.813 44 E HN 0.152 nan 8.360 nan 0.000 0.514 45 V N -0.501 119.452 119.914 0.065 0.000 2.690 45 V HA 0.011 4.131 4.120 -0.000 0.000 0.240 45 V C 0.248 176.239 176.094 -0.173 0.000 1.078 45 V CA 0.555 62.818 62.300 -0.062 0.000 1.102 45 V CB 0.105 31.916 31.823 -0.019 0.000 0.800 45 V HN 0.180 nan 8.190 nan 0.000 0.479 46 W N 0.544 121.896 121.300 0.085 0.000 2.573 46 W HA 0.639 5.299 4.660 -0.000 0.000 0.326 46 W C 0.038 176.587 176.519 0.050 0.000 1.049 46 W CA -0.083 57.279 57.345 0.028 0.000 1.220 46 W CB 1.651 31.064 29.460 -0.078 0.000 1.373 46 W HN 0.115 nan 8.180 nan 0.000 0.507 47 S N 0.867 116.718 115.700 0.252 0.000 2.565 47 S HA 0.506 4.976 4.470 -0.000 0.000 0.269 47 S C -1.489 173.215 174.600 0.175 0.000 1.153 47 S CA -1.185 57.122 58.200 0.178 0.000 0.835 47 S CB 2.115 65.405 63.200 0.150 0.000 1.122 47 S HN 0.519 nan 8.310 nan 0.000 0.462 48 E N 0.539 120.819 120.200 0.134 0.000 2.165 48 E HA 0.591 4.941 4.350 -0.000 0.000 0.266 48 E C -1.337 175.339 176.600 0.127 0.000 0.889 48 E CA -0.546 55.939 56.400 0.141 0.000 0.756 48 E CB 1.665 31.421 29.700 0.093 0.000 1.131 48 E HN 0.695 nan 8.360 nan 0.000 0.411 49 T N 3.844 118.484 114.554 0.144 0.000 2.840 49 T HA 0.148 4.498 4.350 -0.000 0.000 0.287 49 T C -0.823 173.939 174.700 0.102 0.000 0.991 49 T CA -0.745 61.422 62.100 0.113 0.000 0.964 49 T CB 0.895 69.831 68.868 0.115 0.000 0.954 49 T HN 0.557 nan 8.240 nan 0.000 0.438 50 D N 2.406 122.849 120.400 0.072 0.000 2.751 50 D HA -0.220 4.420 4.640 -0.000 0.000 0.233 50 D C 1.305 177.636 176.300 0.051 0.000 1.149 50 D CA 1.897 55.928 54.000 0.052 0.000 0.682 50 D CB -1.269 39.557 40.800 0.043 0.000 1.068 50 D HN 1.259 nan 8.370 nan 0.000 0.429 51 G N -2.206 106.633 108.800 0.064 0.000 2.195 51 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.246 51 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.246 51 G C 0.347 175.313 174.900 0.110 0.000 0.984 51 G CA 0.147 45.281 45.100 0.057 0.000 0.633 51 G HN 0.588 nan 8.290 nan 0.000 0.525 52 V N 2.020 122.036 119.914 0.171 0.000 2.348 52 V HA 0.616 4.736 4.120 -0.000 0.000 0.270 52 V C 0.480 176.782 176.094 0.347 0.000 1.037 52 V CA -0.603 61.879 62.300 0.303 0.000 0.872 52 V CB 1.370 33.406 31.823 0.354 0.000 1.002 52 V HN 0.443 nan 8.190 nan 0.000 0.464 53 L N 5.604 127.077 121.223 0.416 0.000 2.305 53 L HA 0.821 5.161 4.340 -0.000 0.000 0.281 53 L C 0.486 177.674 176.870 0.532 0.000 1.085 53 L CA 0.731 55.838 54.840 0.444 0.000 0.813 53 L CB 0.849 43.169 42.059 0.435 0.000 1.157 53 L HN 0.699 nan 8.230 nan 0.000 0.436 54 G N 3.503 112.523 108.800 0.367 0.000 2.659 54 G HA2 0.760 4.720 3.960 -0.000 0.000 0.296 54 G HA3 0.760 4.720 3.960 -0.000 0.000 0.296 54 G C -1.903 172.819 174.900 -0.296 0.000 1.369 54 G CA -0.308 44.815 45.100 0.037 0.000 0.937 54 G HN 0.905 nan 8.290 nan 0.000 0.485 55 A N 0.426 122.788 122.820 -0.763 0.000 2.303 55 A HA 0.621 4.941 4.320 -0.000 0.000 0.320 55 A C 0.871 178.072 177.584 -0.640 0.000 1.192 55 A CA -0.183 51.179 52.037 -1.124 0.000 0.821 55 A CB 1.609 19.542 19.000 -1.779 0.000 1.188 55 A HN 1.821 nan 8.150 nan 0.000 0.492 56 V N -0.689 118.951 119.914 -0.457 0.000 3.621 56 V HA 0.366 4.486 4.120 -0.000 0.000 0.285 56 V C 0.328 176.280 176.094 -0.235 0.000 1.346 56 V CA 0.544 62.678 62.300 -0.277 0.000 1.104 56 V CB -1.155 30.575 31.823 -0.156 0.000 0.913 56 V HN 0.682 nan 8.190 nan 0.000 0.432 57 K N 0.786 121.012 120.400 -0.289 0.000 2.318 57 K HA 0.333 4.653 4.320 -0.000 0.000 0.265 57 K C 0.105 176.589 176.600 -0.194 0.000 1.055 57 K CA 0.053 56.228 56.287 -0.188 0.000 0.896 57 K CB 1.408 33.840 32.500 -0.114 0.000 1.479 57 K HN 0.094 nan 8.250 nan 0.000 0.449 58 D N 0.083 120.428 120.400 -0.092 0.000 2.348 58 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 58 D C 0.099 176.424 176.300 0.042 0.000 0.998 58 D CA 0.537 54.515 54.000 -0.037 0.000 0.873 58 D CB 0.328 41.115 40.800 -0.021 0.000 0.925 58 D HN 0.457 nan 8.370 nan 0.000 0.524 59 E N 0.608 120.852 120.200 0.072 0.000 2.390 59 E HA 0.150 4.500 4.350 -0.000 0.000 0.261 59 E C -0.461 176.322 176.600 0.306 0.000 1.076 59 E CA -0.278 56.230 56.400 0.180 0.000 0.905 59 E CB 0.863 30.676 29.700 0.187 0.000 0.984 59 E HN -0.057 nan 8.360 nan 0.000 0.427 60 S N 2.005 117.800 115.700 0.159 0.000 2.632 60 S HA 0.324 4.794 4.470 -0.000 0.000 0.267 60 S C -0.030 174.337 174.600 -0.388 0.000 1.276 60 S CA -0.601 57.491 58.200 -0.180 0.000 0.998 60 S CB 0.674 63.395 63.200 -0.798 0.000 0.953 60 S HN 0.498 nan 8.310 nan 0.000 0.547 61 I N 1.482 121.418 120.570 -1.057 0.000 2.378 61 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 61 I C -1.716 173.738 176.117 -1.105 0.000 0.992 61 I CA -0.810 59.721 61.300 -1.282 0.000 1.154 61 I CB 0.652 37.335 38.000 -2.194 0.000 1.315 61 I HN 0.626 nan 8.210 nan 0.000 0.448 62 W N 5.032 126.101 121.300 -0.385 0.000 2.689 62 W HA 0.469 5.128 4.660 -0.000 0.000 0.340 62 W C 0.059 176.585 176.519 0.012 0.000 1.060 62 W CA -0.698 56.560 57.345 -0.144 0.000 1.218 62 W CB 1.756 31.124 29.460 -0.152 0.000 1.410 62 W HN 0.475 nan 8.180 nan 0.000 0.528 63 T N -0.864 114.002 114.554 0.520 0.000 2.940 63 T HA 0.105 4.455 4.350 -0.000 0.000 0.309 63 T C 0.826 175.763 174.700 0.394 0.000 1.056 63 T CA -0.286 62.112 62.100 0.497 0.000 1.137 63 T CB 1.132 70.299 68.868 0.498 0.000 0.976 63 T HN 0.533 nan 8.240 nan 0.000 0.547 64 K N 1.132 121.707 120.400 0.291 0.000 2.211 64 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 64 K C 0.354 177.130 176.600 0.294 0.000 1.050 64 K CA 0.907 57.318 56.287 0.207 0.000 0.945 64 K CB 0.110 32.693 32.500 0.138 0.000 0.732 64 K HN 0.696 nan 8.250 nan 0.000 0.451 65 D N 0.638 121.193 120.400 0.259 0.000 2.326 65 D HA 0.166 4.806 4.640 -0.000 0.000 0.248 65 D C -0.332 175.914 176.300 -0.090 0.000 1.001 65 D CA -0.264 53.760 54.000 0.040 0.000 0.961 65 D CB 1.400 42.071 40.800 -0.215 0.000 1.183 65 D HN -0.011 nan 8.370 nan 0.000 0.502 66 E N 0.044 119.986 120.200 -0.430 0.000 2.283 66 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 66 E C -0.946 175.310 176.600 -0.575 0.000 1.045 66 E CA -0.467 55.610 56.400 -0.537 0.000 0.884 66 E CB 1.268 30.590 29.700 -0.629 0.000 1.106 66 E HN 0.324 nan 8.360 nan 0.000 0.408 67 Y N -0.028 120.162 120.300 -0.183 0.000 2.588 67 Y HA 0.383 4.932 4.550 -0.000 0.000 0.343 67 Y C -0.382 175.611 175.900 0.155 0.000 1.065 67 Y CA -0.777 57.237 58.100 -0.143 0.000 1.038 67 Y CB 2.445 40.575 38.460 -0.550 0.000 1.297 67 Y HN 0.483 nan 8.280 nan 0.000 0.467 68 E N 1.216 121.746 120.200 0.550 0.000 2.380 68 E HA 0.286 4.636 4.350 -0.000 0.000 0.281 68 E C -1.540 175.338 176.600 0.464 0.000 0.999 68 E CA -0.701 55.983 56.400 0.474 0.000 0.800 68 E CB 1.064 30.846 29.700 0.137 0.000 1.228 68 E HN 0.761 nan 8.360 nan 0.000 0.436 69 N N 1.928 120.769 118.700 0.236 0.000 2.671 69 N HA -0.208 4.532 4.740 -0.000 0.000 0.261 69 N C -1.234 174.370 175.510 0.157 0.000 1.053 69 N CA 1.785 54.895 53.050 0.099 0.000 0.732 69 N CB -1.655 36.877 38.487 0.076 0.000 0.887 69 N HN 0.441 nan 8.380 nan 0.000 0.546 70 F N -1.383 118.609 119.950 0.070 0.000 2.685 70 F HA 0.723 5.250 4.527 -0.000 0.000 0.315 70 F C -0.433 175.373 175.800 0.010 0.000 1.126 70 F CA -1.360 56.656 58.000 0.026 0.000 0.950 70 F CB 1.207 40.230 39.000 0.039 0.000 1.360 70 F HN 0.063 nan 8.300 nan 0.000 0.469 71 E N 1.762 122.116 120.200 0.257 0.000 2.266 71 E HA 0.657 5.007 4.350 -0.000 0.000 0.268 71 E C -1.950 174.904 176.600 0.424 0.000 0.879 71 E CA -0.942 55.603 56.400 0.241 0.000 0.762 71 E CB 2.840 32.629 29.700 0.148 0.000 1.199 71 E HN 0.756 nan 8.360 nan 0.000 0.422 72 L N 1.812 123.238 121.223 0.338 0.000 2.322 72 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 72 L C -0.737 176.214 176.870 0.135 0.000 1.036 72 L CA -0.685 54.278 54.840 0.205 0.000 0.807 72 L CB 1.634 43.754 42.059 0.101 0.000 1.226 72 L HN 0.730 nan 8.230 nan 0.000 0.433 73 D N 2.591 122.965 120.400 -0.044 0.000 2.863 73 D HA 0.651 5.291 4.640 -0.000 0.000 0.245 73 D C -1.513 174.670 176.300 -0.195 0.000 1.211 73 D CA -0.357 53.516 54.000 -0.212 0.000 0.888 73 D CB 1.705 42.104 40.800 -0.669 0.000 1.483 73 D HN 0.291 nan 8.370 nan 0.000 0.533 74 L N 0.652 121.840 121.223 -0.057 0.000 2.540 74 L HA 0.746 5.086 4.340 -0.000 0.000 0.256 74 L C -1.608 175.370 176.870 0.179 0.000 1.001 74 L CA -0.852 54.018 54.840 0.050 0.000 0.843 74 L CB 1.790 43.933 42.059 0.140 0.000 1.436 74 L HN 0.077 nan 8.230 nan 0.000 0.410 75 D N 1.160 121.694 120.400 0.223 0.000 2.198 75 D HA 0.735 5.375 4.640 -0.000 0.000 0.247 75 D C -0.994 175.702 176.300 0.660 0.000 1.010 75 D CA 0.405 54.612 54.000 0.344 0.000 0.880 75 D CB 1.957 42.803 40.800 0.076 0.000 1.209 75 D HN 0.619 nan 8.370 nan 0.000 0.451 76 F N -1.169 119.094 119.950 0.522 0.000 2.613 76 F HA 0.609 5.136 4.527 0.000 0.000 0.310 76 F C -0.881 174.972 175.800 0.089 0.000 1.085 76 F CA -1.177 56.991 58.000 0.279 0.000 0.945 76 F CB 1.940 40.914 39.000 -0.045 0.000 1.298 76 F HN 0.014 nan 8.300 nan 0.000 0.455 77 K N 1.956 122.248 120.400 -0.181 0.000 2.397 77 K HA 0.529 4.849 4.320 -0.000 0.000 0.253 77 K C -0.931 175.681 176.600 0.021 0.000 0.932 77 K CA -0.446 55.588 56.287 -0.423 0.000 0.795 77 K CB 2.042 33.814 32.500 -1.214 0.000 1.159 77 K HN 1.027 nan 8.250 nan 0.000 0.424 78 T N -0.132 114.452 114.554 0.051 0.000 2.902 78 T HA 0.311 4.661 4.350 -0.000 0.000 0.280 78 T C -0.197 174.622 174.700 0.199 0.000 0.992 78 T CA -0.631 61.554 62.100 0.141 0.000 1.015 78 T CB 1.436 70.396 68.868 0.152 0.000 1.044 78 T HN 0.526 nan 8.240 nan 0.000 0.520 79 D N -0.350 120.159 120.400 0.182 0.000 2.340 79 D HA 0.398 5.038 4.640 -0.000 0.000 0.243 79 D C -0.337 176.043 176.300 0.133 0.000 0.988 79 D CA -0.894 53.218 54.000 0.187 0.000 0.959 79 D CB 1.829 42.705 40.800 0.126 0.000 1.226 79 D HN 0.460 nan 8.370 nan 0.000 0.509 80 V N 1.762 121.746 119.914 0.116 0.000 2.557 80 V HA 0.321 4.441 4.120 -0.000 0.000 0.301 80 V C 1.642 177.828 176.094 0.153 0.000 1.026 80 V CA 1.375 63.745 62.300 0.117 0.000 1.137 80 V CB 0.332 32.202 31.823 0.080 0.000 0.917 80 V HN 0.927 nan 8.190 nan 0.000 0.484 81 G N 3.579 112.516 108.800 0.228 0.000 2.159 81 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.256 81 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.256 81 G C 0.357 175.531 174.900 0.457 0.000 0.977 81 G CA 0.197 45.515 45.100 0.363 0.000 0.652 81 G HN 0.785 nan 8.290 nan 0.000 0.531 82 T N 0.792 115.484 114.554 0.229 0.000 2.923 82 T HA 0.287 4.637 4.350 -0.000 0.000 0.304 82 T C 0.470 175.101 174.700 -0.115 0.000 1.044 82 T CA 1.222 63.364 62.100 0.069 0.000 1.141 82 T CB 0.587 69.463 68.868 0.014 0.000 1.023 82 T HN 0.510 nan 8.240 nan 0.000 0.533 83 N N 1.928 120.490 118.700 -0.229 0.000 2.710 83 N HA 0.233 4.973 4.740 -0.000 0.000 0.244 83 N C -0.624 174.689 175.510 -0.329 0.000 1.321 83 N CA -0.265 52.444 53.050 -0.568 0.000 0.758 83 N CB 1.202 39.008 38.487 -1.134 0.000 1.284 83 N HN 0.508 nan 8.380 nan 0.000 0.530 84 S N 0.779 116.352 115.700 -0.211 0.000 2.589 84 S HA 0.983 5.453 4.470 -0.000 0.000 0.272 84 S C 0.017 174.554 174.600 -0.105 0.000 1.096 84 S CA 0.124 58.270 58.200 -0.089 0.000 0.985 84 S CB 0.960 64.150 63.200 -0.017 0.000 1.278 84 S HN 0.637 nan 8.310 nan 0.000 0.528 85 G N -0.684 108.081 108.800 -0.058 0.000 2.377 85 G HA2 0.432 4.392 3.960 -0.000 0.000 0.297 85 G HA3 0.432 4.392 3.960 -0.000 0.000 0.297 85 G C -2.102 172.734 174.900 -0.108 0.000 1.547 85 G CA -0.434 44.616 45.100 -0.084 0.000 0.833 85 G HN 0.782 nan 8.290 nan 0.000 0.583 86 V N 0.589 120.438 119.914 -0.108 0.000 2.370 86 V HA 0.582 4.702 4.120 -0.000 0.000 0.283 86 V C 0.118 176.148 176.094 -0.107 0.000 1.023 86 V CA -0.659 61.556 62.300 -0.141 0.000 0.857 86 V CB 1.352 33.112 31.823 -0.105 0.000 0.985 86 V HN 0.660 nan 8.190 nan 0.000 0.443 87 V N 6.304 126.131 119.914 -0.145 0.000 2.398 87 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 87 V C -0.038 176.091 176.094 0.058 0.000 1.026 87 V CA -0.435 61.849 62.300 -0.026 0.000 0.868 87 V CB 1.696 33.471 31.823 -0.080 0.000 0.982 87 V HN 0.754 nan 8.190 nan 0.000 0.443 88 V N 2.020 121.970 119.914 0.061 0.000 3.074 88 V HA 0.681 4.801 4.120 -0.000 0.000 0.314 88 V C -0.315 175.864 176.094 0.142 0.000 1.117 88 V CA -0.940 61.393 62.300 0.054 0.000 1.014 88 V CB 1.588 33.322 31.823 -0.147 0.000 1.057 88 V HN 0.732 nan 8.190 nan 0.000 0.438 89 Y N -0.975 119.426 120.300 0.169 0.000 3.389 89 Y HA -0.212 4.338 4.550 -0.000 0.000 0.213 89 Y C 0.622 176.570 175.900 0.081 0.000 1.272 89 Y CA 0.139 58.288 58.100 0.080 0.000 1.444 89 Y CB -2.197 36.261 38.460 -0.005 0.000 1.445 89 Y HN 0.974 nan 8.280 nan 0.000 0.583 90 C N 2.043 121.523 119.300 0.300 0.000 2.464 90 C HA 0.497 4.957 4.460 -0.000 0.000 0.370 90 C C 1.748 176.882 174.990 0.241 0.000 1.267 90 C CA 0.565 59.753 59.018 0.284 0.000 1.781 90 C CB -0.373 27.565 27.740 0.330 0.000 2.431 90 C HN 0.671 nan 8.230 nan 0.000 0.556 91 T N -0.045 114.608 114.554 0.166 0.000 3.122 91 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 91 T C -0.114 174.678 174.700 0.152 0.000 1.067 91 T CA 0.167 62.345 62.100 0.131 0.000 0.966 91 T CB -0.183 68.716 68.868 0.051 0.000 1.002 91 T HN 0.769 nan 8.240 nan 0.000 0.542 92 D N 1.119 121.587 120.400 0.113 0.000 2.300 92 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 92 D C 0.873 177.098 176.300 -0.125 0.000 1.326 92 D CA -0.034 53.967 54.000 0.002 0.000 0.942 92 D CB 1.501 42.317 40.800 0.026 0.000 1.495 92 D HN 0.137 nan 8.370 nan 0.000 0.545 93 T N 0.411 114.714 114.554 -0.419 0.000 3.055 93 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 93 T C 1.413 175.918 174.700 -0.325 0.000 1.111 93 T CA 0.564 62.136 62.100 -0.880 0.000 1.118 93 T CB 0.378 68.281 68.868 -1.608 0.000 0.909 93 T HN 0.103 nan 8.240 nan 0.000 0.501 94 K N 1.561 121.879 120.400 -0.137 0.000 2.020 94 K HA 0.078 4.398 4.320 -0.000 0.000 0.206 94 K C 0.841 177.499 176.600 0.096 0.000 1.038 94 K CA 0.939 57.236 56.287 0.016 0.000 0.947 94 K CB -0.623 31.863 32.500 -0.025 0.000 0.744 94 K HN 0.341 nan 8.250 nan 0.000 0.442 95 D N 1.498 121.920 120.400 0.036 0.000 2.639 95 D HA -0.000 4.640 4.640 -0.000 0.000 0.233 95 D C 1.036 177.359 176.300 0.038 0.000 1.161 95 D CA -0.413 53.587 54.000 0.001 0.000 1.003 95 D CB -0.162 40.633 40.800 -0.008 0.000 1.034 95 D HN 0.272 nan 8.370 nan 0.000 0.514 96 W N 2.077 123.411 121.300 0.058 0.000 2.576 96 W HA 0.043 4.703 4.660 -0.000 0.000 0.270 96 W C 1.060 177.676 176.519 0.162 0.000 1.255 96 W CA -0.096 57.308 57.345 0.099 0.000 1.314 96 W CB -0.678 28.905 29.460 0.204 0.000 1.101 96 W HN 0.095 nan 8.180 nan 0.000 0.595 97 I N 2.573 122.804 120.570 -0.564 0.000 2.127 97 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 97 I C -0.224 175.908 176.117 0.025 0.000 1.075 97 I CA 1.755 62.735 61.300 -0.534 0.000 1.334 97 I CB -1.991 35.621 38.000 -0.645 0.000 1.040 97 I HN -0.183 nan 8.210 nan 0.000 0.405 98 P HA 0.044 nan 4.420 nan 0.000 0.255 98 P C -0.159 177.223 177.300 0.137 0.000 1.248 98 P CA 0.765 63.951 63.100 0.143 0.000 0.807 98 P CB 0.092 31.861 31.700 0.114 0.000 1.150 99 N N 0.400 119.185 118.700 0.141 0.000 2.598 99 N HA 0.156 4.896 4.740 -0.000 0.000 0.309 99 N C -0.349 175.263 175.510 0.171 0.000 1.645 99 N CA 0.208 53.333 53.050 0.125 0.000 0.936 99 N CB 0.833 39.386 38.487 0.109 0.000 1.323 99 N HN 0.176 nan 8.380 nan 0.000 0.497 100 S N -2.280 113.523 115.700 0.172 0.000 2.656 100 S HA 0.423 4.893 4.470 -0.000 0.000 0.265 100 S C -1.297 173.370 174.600 0.111 0.000 1.110 100 S CA -0.760 57.563 58.200 0.205 0.000 0.821 100 S CB 1.446 64.886 63.200 0.400 0.000 1.099 100 S HN -0.190 nan 8.310 nan 0.000 0.471 101 V N 1.258 121.216 119.914 0.075 0.000 2.459 101 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 101 V C -0.199 175.974 176.094 0.131 0.000 1.029 101 V CA -0.408 61.912 62.300 0.033 0.000 0.874 101 V CB 1.365 33.094 31.823 -0.157 0.000 0.985 101 V HN 0.954 nan 8.190 nan 0.000 0.438 102 E N 4.115 124.447 120.200 0.220 0.000 2.129 102 E HA 0.500 4.850 4.350 -0.000 0.000 0.268 102 E C -1.386 175.300 176.600 0.145 0.000 0.900 102 E CA -0.785 55.737 56.400 0.203 0.000 0.755 102 E CB 1.285 31.180 29.700 0.325 0.000 1.117 102 E HN 0.569 nan 8.360 nan 0.000 0.410 103 I N 4.578 125.183 120.570 0.057 0.000 2.337 103 I HA 0.049 4.219 4.170 -0.000 0.000 0.291 103 I C 0.505 176.635 176.117 0.021 0.000 1.046 103 I CA -0.281 61.041 61.300 0.036 0.000 1.324 103 I CB 1.095 39.092 38.000 -0.006 0.000 1.409 103 I HN 0.448 nan 8.210 nan 0.000 0.494 104 Q N 5.879 125.712 119.800 0.056 0.000 2.330 104 Q HA 0.323 4.663 4.340 -0.000 0.000 0.279 104 Q C -0.451 175.495 176.000 -0.090 0.000 1.024 104 Q CA 0.478 56.286 55.803 0.008 0.000 0.900 104 Q CB 1.257 30.033 28.738 0.064 0.000 1.221 104 Q HN 0.523 nan 8.270 nan 0.000 0.396 105 I N 1.849 122.316 120.570 -0.173 0.000 2.410 105 I HA 0.515 4.685 4.170 -0.000 0.000 0.286 105 I C -0.536 175.445 176.117 -0.227 0.000 1.009 105 I CA -0.571 60.564 61.300 -0.276 0.000 1.111 105 I CB 1.674 39.387 38.000 -0.479 0.000 1.262 105 I HN 0.494 nan 8.210 nan 0.000 0.443 106 A N 3.963 126.694 122.820 -0.149 0.000 2.515 106 A HA 0.479 4.799 4.320 -0.000 0.000 0.298 106 A C -1.073 176.509 177.584 -0.003 0.000 1.059 106 A CA -0.626 51.279 52.037 -0.220 0.000 0.698 106 A CB 1.645 20.419 19.000 -0.377 0.000 1.289 106 A HN 0.660 nan 8.150 nan 0.000 0.404 107 D N 1.326 121.766 120.400 0.066 0.000 2.455 107 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 107 D C 0.113 176.580 176.300 0.279 0.000 1.224 107 D CA 0.098 54.239 54.000 0.235 0.000 0.999 107 D CB 0.304 41.272 40.800 0.279 0.000 1.072 107 D HN 0.360 nan 8.370 nan 0.000 0.514 108 D N 1.293 121.791 120.400 0.163 0.000 2.263 108 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 108 D C 1.150 177.429 176.300 -0.035 0.000 0.971 108 D CA 0.927 54.952 54.000 0.042 0.000 0.867 108 D CB 0.024 40.754 40.800 -0.117 0.000 0.929 108 D HN 0.650 nan 8.370 nan 0.000 0.492 109 H N -0.816 118.328 119.070 0.123 0.000 2.547 109 H HA 0.105 4.661 4.556 -0.000 0.000 0.266 109 H C 0.829 176.202 175.328 0.076 0.000 0.988 109 H CA 0.144 56.242 56.048 0.083 0.000 1.147 109 H CB -0.130 29.668 29.762 0.059 0.000 1.365 109 H HN 0.251 nan 8.280 nan 0.000 0.589 110 C N 0.143 119.555 119.300 0.188 0.000 2.366 110 C HA 0.589 5.049 4.460 -0.000 0.000 0.345 110 C C 1.778 176.787 174.990 0.031 0.000 1.209 110 C CA -0.001 59.079 59.018 0.104 0.000 2.050 110 C CB 1.298 29.100 27.740 0.103 0.000 2.359 110 C HN 0.567 nan 8.230 nan 0.000 0.527 111 E N 1.448 121.638 120.200 -0.017 0.000 2.171 111 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 111 E C 1.888 178.415 176.600 -0.120 0.000 0.997 111 E CA 2.212 58.583 56.400 -0.049 0.000 0.810 111 E CB -0.451 29.220 29.700 -0.049 0.000 0.738 111 E HN 0.921 nan 8.360 nan 0.000 0.467 112 K N -0.906 119.338 120.400 -0.261 0.000 2.057 112 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 112 K C 1.717 178.040 176.600 -0.463 0.000 1.049 112 K CA 1.936 57.915 56.287 -0.512 0.000 0.931 112 K CB -0.462 31.500 32.500 -0.897 0.000 0.714 112 K HN 0.684 nan 8.250 nan 0.000 0.440 113 W N -1.067 120.248 121.300 0.026 0.000 3.013 113 W HA 0.329 4.988 4.660 -0.000 0.000 0.280 113 W C 1.963 178.484 176.519 0.003 0.000 1.249 113 W CA -0.238 57.120 57.345 0.022 0.000 1.577 113 W CB -0.120 29.356 29.460 0.026 0.000 1.057 113 W HN 0.173 nan 8.180 nan 0.000 0.613 114 G N 1.562 110.453 108.800 0.152 0.000 2.433 114 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 114 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 114 G C 0.752 175.678 174.900 0.044 0.000 1.186 114 G CA 0.556 45.697 45.100 0.069 0.000 0.779 114 G HN 0.044 nan 8.290 nan 0.000 0.543 115 N N 1.000 119.715 118.700 0.024 0.000 2.424 115 N HA 0.490 5.229 4.740 -0.000 0.000 0.257 115 N C 0.473 176.009 175.510 0.044 0.000 1.250 115 N CA 0.661 53.719 53.050 0.013 0.000 0.946 115 N CB 0.676 39.157 38.487 -0.010 0.000 1.175 115 N HN 0.680 nan 8.380 nan 0.000 0.477 116 G N -0.519 108.299 108.800 0.031 0.000 2.440 116 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.684 116 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.684 116 G C -1.274 173.617 174.900 -0.015 0.000 1.309 116 G CA -0.958 44.176 45.100 0.058 0.000 0.931 116 G HN 0.513 nan 8.290 nan 0.000 0.612 117 K N 1.427 121.762 120.400 -0.109 0.000 2.295 117 K HA 0.308 4.627 4.320 -0.000 0.000 0.270 117 K C -1.450 175.014 176.600 -0.228 0.000 1.011 117 K CA -1.108 54.998 56.287 -0.303 0.000 0.953 117 K CB 1.202 33.239 32.500 -0.772 0.000 0.956 117 K HN 0.147 nan 8.250 nan 0.000 0.477 118 P HA -0.237 nan 4.420 nan 0.000 0.217 118 P C 0.874 178.172 177.300 -0.003 0.000 1.158 118 P CA 1.582 64.641 63.100 -0.067 0.000 0.887 118 P CB -0.130 31.545 31.700 -0.042 0.000 0.792 119 Y N -0.597 119.684 120.300 -0.032 0.000 2.632 119 Y HA 0.076 4.626 4.550 -0.000 0.000 0.301 119 Y C 1.190 177.049 175.900 -0.069 0.000 1.172 119 Y CA 0.056 58.111 58.100 -0.075 0.000 1.328 119 Y CB -1.756 36.602 38.460 -0.171 0.000 1.016 119 Y HN 0.105 nan 8.280 nan 0.000 0.529 120 E N 0.451 120.765 120.200 0.191 0.000 2.476 120 E HA 0.105 4.454 4.350 -0.000 0.000 0.199 120 E C 0.339 177.005 176.600 0.111 0.000 1.021 120 E CA -0.084 56.467 56.400 0.251 0.000 0.907 120 E CB 0.390 30.248 29.700 0.264 0.000 0.974 120 E HN 0.406 nan 8.360 nan 0.000 0.489 121 K N 0.484 120.939 120.400 0.090 0.000 2.148 121 K HA 0.243 4.563 4.320 -0.000 0.000 0.239 121 K C -0.085 176.540 176.600 0.042 0.000 1.018 121 K CA -0.655 55.664 56.287 0.054 0.000 0.923 121 K CB 1.165 33.700 32.500 0.058 0.000 1.117 121 K HN -0.031 nan 8.250 nan 0.000 0.477 122 C N 0.891 120.213 119.300 0.038 0.000 2.633 122 C HA 0.241 4.701 4.460 -0.000 0.000 0.415 122 C C 1.537 176.572 174.990 0.075 0.000 1.393 122 C CA 1.882 60.931 59.018 0.052 0.000 1.700 122 C CB -1.749 26.061 27.740 0.116 0.000 2.541 122 C HN 1.032 nan 8.230 nan 0.000 0.603 123 G N 3.830 112.667 108.800 0.062 0.000 2.217 123 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.246 123 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.246 123 G C 0.299 175.244 174.900 0.075 0.000 0.990 123 G CA 0.220 45.365 45.100 0.076 0.000 0.627 123 G HN 1.571 nan 8.290 nan 0.000 0.522 124 A N 0.847 123.719 122.820 0.086 0.000 2.406 124 A HA 0.604 4.924 4.320 -0.000 0.000 0.243 124 A C 0.634 178.285 177.584 0.111 0.000 1.082 124 A CA 0.105 52.208 52.037 0.110 0.000 0.786 124 A CB 0.208 19.295 19.000 0.145 0.000 1.029 124 A HN 0.654 nan 8.150 nan 0.000 0.495 125 I N 2.037 122.669 120.570 0.102 0.000 2.291 125 I HA 0.046 4.216 4.170 -0.000 0.000 0.292 125 I C 0.068 176.267 176.117 0.136 0.000 1.064 125 I CA -0.088 61.270 61.300 0.096 0.000 1.269 125 I CB -0.424 37.582 38.000 0.011 0.000 1.418 125 I HN 0.665 nan 8.210 nan 0.000 0.485 126 Y N 6.145 126.504 120.300 0.100 0.000 2.805 126 Y HA 0.211 4.761 4.550 -0.000 0.000 0.331 126 Y C 1.540 177.384 175.900 -0.092 0.000 1.241 126 Y CA 1.583 59.729 58.100 0.077 0.000 1.546 126 Y CB 0.490 39.031 38.460 0.136 0.000 1.248 126 Y HN 0.908 nan 8.280 nan 0.000 0.559 127 G N 3.671 111.591 108.800 -1.468 0.000 2.184 127 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.264 127 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.264 127 G C 0.335 174.394 174.900 -1.403 0.000 0.975 127 G CA 1.037 44.901 45.100 -2.059 0.000 0.642 127 G HN 0.840 nan 8.290 nan 0.000 0.536 128 H N -2.248 116.479 119.070 -0.572 0.000 2.602 128 H HA 0.565 5.121 4.556 -0.000 0.000 0.222 128 H C 0.020 175.442 175.328 0.158 0.000 0.886 128 H CA 0.560 56.486 56.048 -0.203 0.000 1.008 128 H CB 0.857 30.261 29.762 -0.597 0.000 1.380 128 H HN 0.482 nan 8.280 nan 0.000 0.417 129 L N 1.089 122.436 121.223 0.206 0.000 2.562 129 L HA 0.610 4.950 4.340 -0.000 0.000 0.266 129 L C -0.111 176.878 176.870 0.199 0.000 0.949 129 L CA -0.651 54.348 54.840 0.266 0.000 0.879 129 L CB 1.432 43.646 42.059 0.258 0.000 1.278 129 L HN 0.246 nan 8.230 nan 0.000 0.404 130 G N 2.999 111.912 108.800 0.189 0.000 2.527 130 G HA2 0.548 4.508 3.960 -0.000 0.000 0.248 130 G HA3 0.548 4.508 3.960 -0.000 0.000 0.248 130 G C -0.197 174.770 174.900 0.112 0.000 1.231 130 G CA -0.017 45.164 45.100 0.135 0.000 0.838 130 G HN 1.047 nan 8.290 nan 0.000 0.570 131 A N 0.151 123.026 122.820 0.091 0.000 2.366 131 A HA 0.409 4.729 4.320 -0.000 0.000 0.249 131 A C 1.769 179.394 177.584 0.068 0.000 1.084 131 A CA 0.179 52.264 52.037 0.080 0.000 0.794 131 A CB 0.643 19.688 19.000 0.074 0.000 1.034 131 A HN 1.664 nan 8.150 nan 0.000 0.491 132 V N -1.646 118.307 119.914 0.065 0.000 2.568 132 V HA -0.008 4.111 4.120 -0.000 0.000 0.253 132 V C 0.651 176.770 176.094 0.043 0.000 1.072 132 V CA 2.277 64.609 62.300 0.054 0.000 1.084 132 V CB -1.323 30.531 31.823 0.052 0.000 0.676 132 V HN 0.962 nan 8.190 nan 0.000 0.469 133 Q N 0.848 120.674 119.800 0.042 0.000 2.352 133 Q HA 0.373 4.713 4.340 -0.000 0.000 0.270 133 Q C -1.283 174.735 176.000 0.030 0.000 1.006 133 Q CA -0.441 55.381 55.803 0.032 0.000 0.880 133 Q CB 1.993 30.751 28.738 0.033 0.000 1.392 133 Q HN 0.591 nan 8.270 nan 0.000 0.401 134 D N 2.448 122.857 120.400 0.014 0.000 2.451 134 D HA 0.306 4.946 4.640 -0.000 0.000 0.259 134 D C -0.547 175.737 176.300 -0.028 0.000 1.201 134 D CA -0.096 53.903 54.000 -0.001 0.000 1.028 134 D CB 0.661 41.455 40.800 -0.009 0.000 1.095 134 D HN 0.768 nan 8.370 nan 0.000 0.539 135 K N -1.315 119.031 120.400 -0.089 0.000 3.088 135 K HA -0.127 4.193 4.320 -0.000 0.000 0.273 135 K C 1.084 177.696 176.600 0.020 0.000 1.111 135 K CA 0.535 56.725 56.287 -0.161 0.000 0.803 135 K CB -2.005 30.369 32.500 -0.210 0.000 1.226 135 K HN 0.286 nan 8.250 nan 0.000 0.485 136 V N 0.001 119.946 119.914 0.052 0.000 2.488 136 V HA -0.087 4.033 4.120 -0.000 0.000 0.246 136 V C 1.501 177.665 176.094 0.117 0.000 1.046 136 V CA 1.311 63.662 62.300 0.084 0.000 1.053 136 V CB 0.191 32.062 31.823 0.080 0.000 0.679 136 V HN 0.400 nan 8.190 nan 0.000 0.458 137 V N 1.333 121.338 119.914 0.151 0.000 2.901 137 V HA 0.043 4.163 4.120 -0.000 0.000 0.307 137 V C 0.632 176.878 176.094 0.254 0.000 1.084 137 V CA 0.031 62.443 62.300 0.186 0.000 1.184 137 V CB 0.721 32.699 31.823 0.259 0.000 0.941 137 V HN 0.456 nan 8.190 nan 0.000 0.493 138 K N 4.305 124.766 120.400 0.101 0.000 2.127 138 K HA 0.414 4.734 4.320 -0.000 0.000 0.240 138 K C -0.188 176.345 176.600 -0.112 0.000 1.024 138 K CA -0.740 55.550 56.287 0.005 0.000 0.918 138 K CB 0.696 33.139 32.500 -0.095 0.000 1.108 138 K HN 0.628 nan 8.250 nan 0.000 0.485 139 K N 1.460 121.629 120.400 -0.385 0.000 2.219 139 K HA 0.118 4.438 4.320 -0.000 0.000 0.258 139 K C -2.387 174.104 176.600 -0.181 0.000 1.008 139 K CA -1.564 54.442 56.287 -0.468 0.000 0.928 139 K CB -0.071 32.150 32.500 -0.464 0.000 0.983 139 K HN 0.268 nan 8.250 nan 0.000 0.484 140 P HA -0.161 nan 4.420 nan 0.000 0.263 140 P C 0.558 177.787 177.300 -0.118 0.000 1.168 140 P CA 1.313 64.387 63.100 -0.044 0.000 0.759 140 P CB 0.315 32.022 31.700 0.012 0.000 0.782 141 G N 1.109 109.804 108.800 -0.175 0.000 2.213 141 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.236 141 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.236 141 G C 0.032 174.724 174.900 -0.346 0.000 0.991 141 G CA -0.333 44.597 45.100 -0.284 0.000 0.629 141 G HN 0.525 nan 8.290 nan 0.000 0.517 142 E N -0.402 119.621 120.200 -0.294 0.000 2.231 142 E HA 0.466 4.815 4.350 -0.000 0.000 0.277 142 E C -0.307 176.093 176.600 -0.334 0.000 0.999 142 E CA -0.803 55.443 56.400 -0.257 0.000 0.827 142 E CB 0.851 30.447 29.700 -0.174 0.000 1.101 142 E HN 0.341 nan 8.360 nan 0.000 0.393 143 W N 1.819 123.002 121.300 -0.195 0.000 2.218 143 W HA 0.160 4.820 4.660 -0.000 0.000 0.326 143 W C 0.833 177.145 176.519 -0.345 0.000 1.276 143 W CA -0.181 57.024 57.345 -0.234 0.000 1.210 143 W CB 0.631 29.994 29.460 -0.161 0.000 1.143 143 W HN 0.176 nan 8.180 nan 0.000 0.563 144 N N 1.581 120.171 118.700 -0.183 0.000 2.292 144 N HA 0.361 5.101 4.740 -0.000 0.000 0.303 144 N C -0.919 174.498 175.510 -0.155 0.000 1.140 144 N CA -0.790 52.005 53.050 -0.425 0.000 0.788 144 N CB 1.759 39.555 38.487 -1.151 0.000 1.361 144 N HN 0.505 nan 8.380 nan 0.000 0.489 148 I N 4.170 124.789 120.570 0.081 0.000 2.468 148 I HA 0.410 4.579 4.170 -0.000 0.000 0.285 148 I C -0.480 175.638 176.117 0.002 0.000 1.039 148 I CA -0.852 60.469 61.300 0.036 0.000 1.074 148 I CB 2.180 40.195 38.000 0.025 0.000 1.228 148 I HN 0.429 nan 8.210 nan 0.000 0.436 149 K N 5.360 125.734 120.400 -0.044 0.000 2.211 149 K HA 0.585 4.905 4.320 -0.000 0.000 0.275 149 K C -1.194 175.270 176.600 -0.228 0.000 1.024 149 K CA -0.476 55.744 56.287 -0.111 0.000 0.887 149 K CB 1.568 34.040 32.500 -0.047 0.000 1.084 149 K HN 0.527 nan 8.250 nan 0.000 0.463 150 C N 2.971 121.993 119.300 -0.463 0.000 2.386 150 C HA 0.557 5.017 4.460 -0.000 0.000 0.318 150 C C -0.198 174.602 174.990 -0.317 0.000 1.128 150 C CA -0.904 57.809 59.018 -0.507 0.000 1.438 150 C CB 0.073 27.154 27.740 -1.098 0.000 1.987 150 C HN 0.824 nan 8.230 nan 0.000 0.426 151 A N 3.248 126.027 122.820 -0.068 0.000 2.586 151 A HA 0.753 5.073 4.320 -0.000 0.000 0.320 151 A C 0.737 178.359 177.584 0.063 0.000 1.281 151 A CA 0.632 52.669 52.037 -0.000 0.000 0.775 151 A CB -0.149 18.862 19.000 0.017 0.000 1.122 151 A HN 1.909 nan 8.150 nan 0.000 0.470 152 G N 1.804 110.614 108.800 0.017 0.000 2.622 152 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.307 152 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.307 152 G C 0.879 175.748 174.900 -0.052 0.000 1.226 152 G CA 0.863 45.926 45.100 -0.062 0.000 0.997 152 G HN 0.769 nan 8.290 nan 0.000 0.551 153 Q N 0.782 120.487 119.800 -0.158 0.000 2.515 153 Q HA 0.023 4.363 4.340 -0.000 0.000 0.212 153 Q C 0.215 176.034 176.000 -0.301 0.000 0.970 153 Q CA 0.534 56.193 55.803 -0.239 0.000 0.941 153 Q CB 0.077 28.624 28.738 -0.319 0.000 0.998 153 Q HN 0.598 nan 8.270 nan 0.000 0.518 154 H N 0.030 119.119 119.070 0.032 0.000 2.556 154 H HA 0.360 4.915 4.556 -0.000 0.000 0.310 154 H C -0.099 175.218 175.328 -0.019 0.000 1.057 154 H CA -0.040 56.016 56.048 0.014 0.000 1.264 154 H CB 0.714 30.481 29.762 0.009 0.000 1.404 154 H HN 0.059 nan 8.280 nan 0.000 0.462 158 I N 5.596 126.216 120.570 0.084 0.000 2.355 158 I HA 0.554 4.724 4.170 -0.000 0.000 0.288 158 I C -0.920 175.272 176.117 0.126 0.000 0.999 158 I CA -0.684 60.672 61.300 0.094 0.000 1.163 158 I CB 1.725 39.775 38.000 0.084 0.000 1.316 158 I HN 0.412 nan 8.210 nan 0.000 0.454 159 L N 7.859 129.161 121.223 0.131 0.000 2.319 159 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 159 L C 0.220 177.167 176.870 0.128 0.000 1.005 159 L CA 0.004 54.944 54.840 0.166 0.000 0.828 159 L CB 0.656 42.822 42.059 0.177 0.000 1.227 159 L HN 0.528 nan 8.230 nan 0.000 0.415 160 N N 4.399 123.176 118.700 0.128 0.000 2.721 160 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 160 N C 0.986 176.546 175.510 0.083 0.000 1.072 160 N CA 1.327 54.424 53.050 0.078 0.000 0.710 160 N CB -1.128 37.371 38.487 0.021 0.000 0.993 160 N HN 1.236 nan 8.380 nan 0.000 0.547 161 G N -1.035 107.829 108.800 0.106 0.000 2.176 161 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 161 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 161 G C -0.018 174.925 174.900 0.071 0.000 0.979 161 G CA 0.764 45.916 45.100 0.088 0.000 0.641 161 G HN 0.648 nan 8.290 nan 0.000 0.530 162 K N 0.939 121.383 120.400 0.073 0.000 2.235 162 K HA 0.518 4.838 4.320 -0.000 0.000 0.266 162 K C 0.007 176.648 176.600 0.068 0.000 0.980 162 K CA -0.807 55.519 56.287 0.064 0.000 0.849 162 K CB 0.474 33.010 32.500 0.061 0.000 1.098 162 K HN 0.106 nan 8.250 nan 0.000 0.445 163 K N 3.495 123.931 120.400 0.060 0.000 2.336 163 K HA 0.016 4.336 4.320 -0.000 0.000 0.290 163 K C 0.972 177.609 176.600 0.062 0.000 1.067 163 K CA -0.284 56.039 56.287 0.060 0.000 0.962 163 K CB 0.640 33.170 32.500 0.051 0.000 1.008 163 K HN 0.487 nan 8.250 nan 0.000 0.467 164 V N -0.508 119.448 119.914 0.070 0.000 3.263 164 V HA 0.116 4.236 4.120 -0.000 0.000 0.248 164 V C 0.369 176.507 176.094 0.074 0.000 1.145 164 V CA 0.443 62.786 62.300 0.071 0.000 1.107 164 V CB 0.532 32.402 31.823 0.079 0.000 0.797 164 V HN 0.512 nan 8.190 nan 0.000 0.467 165 T N 0.981 115.578 114.554 0.073 0.000 3.071 165 T HA 0.594 4.944 4.350 -0.000 0.000 0.311 165 T C -0.886 173.856 174.700 0.070 0.000 1.042 165 T CA -0.271 61.875 62.100 0.076 0.000 1.028 165 T CB 2.685 71.595 68.868 0.071 0.000 1.068 165 T HN 0.608 nan 8.240 nan 0.000 0.451 171 K N 0.811 121.389 120.400 0.296 0.000 2.365 171 K HA 0.199 4.519 4.320 -0.000 0.000 0.199 171 K C 0.230 176.867 176.600 0.062 0.000 1.045 171 K CA 0.602 56.974 56.287 0.142 0.000 0.962 171 K CB -0.619 31.911 32.500 0.050 0.000 0.759 171 K HN 0.703 nan 8.250 nan 0.000 0.469 172 W N 2.530 123.872 121.300 0.070 0.000 1.518 172 W HA 0.081 4.741 4.660 -0.000 0.000 0.426 172 W C 1.171 177.736 176.519 0.077 0.000 0.675 172 W CA 0.129 57.523 57.345 0.083 0.000 1.936 172 W CB -0.295 29.251 29.460 0.144 0.000 1.749 172 W HN 0.384 nan 8.180 nan 0.000 0.247 173 T N -2.622 112.007 114.554 0.124 0.000 3.067 173 T HA -0.051 4.299 4.350 -0.000 0.000 0.261 173 T C 0.920 175.663 174.700 0.073 0.000 1.110 173 T CA 0.284 62.439 62.100 0.091 0.000 1.113 173 T CB 0.500 69.390 68.868 0.036 0.000 0.917 173 T HN 0.035 nan 8.240 nan 0.000 0.499 174 S N -0.091 115.639 115.700 0.049 0.000 2.489 174 S HA 0.599 5.069 4.470 -0.000 0.000 0.291 174 S C 1.234 175.887 174.600 0.089 0.000 1.151 174 S CA -0.418 57.804 58.200 0.037 0.000 1.082 174 S CB 1.084 64.268 63.200 -0.025 0.000 1.019 174 S HN 0.418 nan 8.310 nan 0.000 0.492 175 G N 1.781 110.628 108.800 0.079 0.000 2.985 175 G HA2 0.076 4.036 3.960 -0.000 0.000 0.209 175 G HA3 0.076 4.036 3.960 -0.000 0.000 0.209 175 G C 0.992 175.888 174.900 -0.006 0.000 1.165 175 G CA 0.669 45.817 45.100 0.080 0.000 0.776 175 G HN 0.826 nan 8.290 nan 0.000 0.541 176 T N -3.548 110.989 114.554 -0.028 0.000 2.955 176 T HA 0.355 4.705 4.350 -0.000 0.000 0.251 176 T C 0.660 175.306 174.700 -0.089 0.000 1.002 176 T CA -0.070 61.990 62.100 -0.066 0.000 0.970 176 T CB 0.773 69.617 68.868 -0.040 0.000 1.091 176 T HN -0.087 nan 8.240 nan 0.000 0.495 177 K N 2.069 122.421 120.400 -0.081 0.000 2.427 177 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 177 K C -0.920 175.597 176.600 -0.139 0.000 0.931 177 K CA -0.623 55.604 56.287 -0.101 0.000 0.793 177 K CB 2.006 34.453 32.500 -0.089 0.000 1.211 177 K HN 0.097 nan 8.250 nan 0.000 0.426 178 N N 1.929 120.535 118.700 -0.156 0.000 2.424 178 N HA 0.132 4.872 4.740 -0.000 0.000 0.257 178 N C -1.762 173.507 175.510 -0.401 0.000 1.250 178 N CA -1.307 51.586 53.050 -0.261 0.000 0.946 178 N CB 0.406 38.858 38.487 -0.058 0.000 1.175 178 N HN 0.151 nan 8.380 nan 0.000 0.477 179 P HA -0.154 nan 4.420 nan 0.000 0.216 179 P C 0.505 177.631 177.300 -0.290 0.000 1.153 179 P CA 1.398 64.174 63.100 -0.540 0.000 0.858 179 P CB 0.036 31.265 31.700 -0.785 0.000 0.789 180 D N -1.589 118.677 120.400 -0.223 0.000 2.392 180 D HA 0.005 4.645 4.640 -0.000 0.000 0.228 180 D C 1.402 177.647 176.300 -0.091 0.000 1.003 180 D CA 0.997 54.930 54.000 -0.112 0.000 0.917 180 D CB -1.113 39.657 40.800 -0.051 0.000 0.890 180 D HN 0.282 nan 8.370 nan 0.000 0.532 181 G N -0.353 108.378 108.800 -0.114 0.000 2.175 181 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 181 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 181 G C 0.383 175.245 174.900 -0.063 0.000 0.982 181 G CA 0.425 45.474 45.100 -0.085 0.000 0.641 181 G HN 0.924 nan 8.290 nan 0.000 0.527 182 S N 0.444 116.113 115.700 -0.051 0.000 2.601 182 S HA 0.536 5.006 4.470 -0.000 0.000 0.271 182 S C -0.149 174.429 174.600 -0.036 0.000 1.305 182 S CA -0.278 57.906 58.200 -0.026 0.000 1.022 182 S CB 1.601 64.807 63.200 0.009 0.000 0.940 182 S HN 0.164 nan 8.310 nan 0.000 0.525 183 D N 1.409 121.793 120.400 -0.026 0.000 2.424 183 D HA 0.266 4.906 4.640 -0.000 0.000 0.244 183 D C 0.127 176.365 176.300 -0.104 0.000 1.134 183 D CA 0.221 54.187 54.000 -0.057 0.000 0.881 183 D CB 0.311 41.089 40.800 -0.037 0.000 1.191 183 D HN 0.528 nan 8.370 nan 0.000 0.445 184 I N 3.427 123.864 120.570 -0.221 0.000 2.472 184 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 184 I C -1.890 173.967 176.117 -0.433 0.000 1.016 184 I CA -1.918 59.118 61.300 -0.440 0.000 1.348 184 I CB 0.859 38.572 38.000 -0.478 0.000 1.417 184 I HN 0.079 nan 8.210 nan 0.000 0.521 185 P HA -0.051 nan 4.420 nan 0.000 0.264 185 P C 0.546 177.409 177.300 -0.728 0.000 1.179 185 P CA 0.137 62.716 63.100 -0.867 0.000 0.763 185 P CB 0.491 31.255 31.700 -1.560 0.000 0.806 186 S N 1.571 117.027 115.700 -0.407 0.000 2.447 186 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 186 S C 1.235 175.843 174.600 0.013 0.000 1.006 186 S CA 0.565 58.706 58.200 -0.098 0.000 0.957 186 S CB -1.077 62.167 63.200 0.072 0.000 0.773 186 S HN 0.728 nan 8.310 nan 0.000 0.507 187 W N 0.928 122.253 121.300 0.042 0.000 3.256 187 W HA 0.551 5.211 4.660 0.000 0.000 0.269 187 W C 0.186 176.738 176.519 0.055 0.000 1.310 187 W CA -0.599 56.770 57.345 0.039 0.000 1.673 187 W CB -0.318 29.160 29.460 0.030 0.000 1.115 187 W HN 0.068 nan 8.180 nan 0.000 0.686 188 L N 3.507 124.602 121.223 -0.214 0.000 2.935 188 L HA 0.298 4.637 4.340 -0.000 0.000 0.243 188 L C -1.388 175.479 176.870 -0.005 0.000 1.313 188 L CA -1.305 53.494 54.840 -0.069 0.000 0.969 188 L CB 0.431 42.389 42.059 -0.169 0.000 1.320 188 L HN -0.216 nan 8.230 nan 0.000 0.511 189 P HA -0.026 nan 4.420 nan 0.000 0.249 189 P C 0.078 177.438 177.300 0.101 0.000 1.229 189 P CA 0.206 63.334 63.100 0.047 0.000 0.788 189 P CB 0.248 31.975 31.700 0.045 0.000 1.072 190 K N 1.940 122.434 120.400 0.157 0.000 2.349 190 K HA 0.263 4.583 4.320 -0.000 0.000 0.288 190 K C -2.346 174.417 176.600 0.272 0.000 1.058 190 K CA -1.896 54.501 56.287 0.183 0.000 0.953 190 K CB -0.112 32.493 32.500 0.175 0.000 0.997 190 K HN 0.049 nan 8.250 nan 0.000 0.477 191 P HA -0.061 nan 4.420 nan 0.000 0.263 191 P C 0.117 177.646 177.300 0.381 0.000 1.195 191 P CA 0.025 63.291 63.100 0.277 0.000 0.762 191 P CB 0.218 32.027 31.700 0.181 0.000 0.799 192 F N 2.631 122.661 119.950 0.133 0.000 2.333 192 F HA -0.120 4.406 4.527 -0.000 0.000 0.300 192 F C 2.253 178.080 175.800 0.045 0.000 1.083 192 F CA 1.007 59.012 58.000 0.009 0.000 1.395 192 F CB -1.362 37.514 39.000 -0.207 0.000 1.056 192 F HN 0.330 nan 8.300 nan 0.000 0.529 193 A N -0.480 122.513 122.820 0.289 0.000 2.121 193 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 193 A C 1.882 179.512 177.584 0.076 0.000 1.154 193 A CA 1.380 53.517 52.037 0.168 0.000 0.679 193 A CB -0.508 18.594 19.000 0.171 0.000 0.795 193 A HN 0.450 nan 8.150 nan 0.000 0.458 194 E N -1.330 118.916 120.200 0.076 0.000 2.498 194 E HA 0.197 4.547 4.350 -0.000 0.000 0.203 194 E C -0.687 175.904 176.600 -0.016 0.000 1.013 194 E CA -0.517 55.901 56.400 0.030 0.000 0.927 194 E CB 0.267 29.997 29.700 0.050 0.000 1.012 194 E HN 0.375 nan 8.360 nan 0.000 0.482 195 L N 2.611 123.800 121.223 -0.057 0.000 2.380 195 L HA 0.195 4.535 4.340 -0.000 0.000 0.273 195 L C -2.187 174.585 176.870 -0.162 0.000 1.138 195 L CA -1.813 52.945 54.840 -0.137 0.000 0.832 195 L CB 0.209 42.073 42.059 -0.325 0.000 1.124 195 L HN -0.173 nan 8.230 nan 0.000 0.454 196 P HA 0.099 nan 4.420 nan 0.000 0.268 196 P C -0.365 176.720 177.300 -0.358 0.000 1.208 196 P CA 0.044 63.024 63.100 -0.199 0.000 0.777 196 P CB 0.316 31.930 31.700 -0.142 0.000 0.875 197 T N -1.558 112.676 114.554 -0.534 0.000 3.308 197 T HA 0.364 4.714 4.350 -0.000 0.000 0.270 197 T C -0.120 173.935 174.700 -1.075 0.000 0.992 197 T CA -0.576 60.800 62.100 -1.208 0.000 0.931 197 T CB -0.289 68.101 68.868 -0.798 0.000 1.142 197 T HN 0.417 nan 8.240 nan 0.000 0.525 198 K N -0.142 119.932 120.400 -0.543 0.000 2.527 198 K HA 0.681 5.001 4.320 -0.000 0.000 0.260 198 K C -0.734 175.816 176.600 -0.082 0.000 0.937 198 K CA -0.555 55.620 56.287 -0.188 0.000 0.826 198 K CB 1.738 34.143 32.500 -0.158 0.000 1.359 198 K HN 0.341 nan 8.250 nan 0.000 0.434 199 G N 1.625 110.410 108.800 -0.025 0.000 2.323 199 G HA2 0.223 4.182 3.960 -0.000 0.000 0.291 199 G HA3 0.223 4.182 3.960 -0.000 0.000 0.291 199 G C -1.618 173.168 174.900 -0.191 0.000 1.278 199 G CA -1.036 43.950 45.100 -0.190 0.000 0.860 199 G HN 0.322 nan 8.290 nan 0.000 0.504 200 F N 0.077 120.105 119.950 0.129 0.000 2.444 200 F HA 0.660 5.187 4.527 0.000 0.000 0.331 200 F C 1.100 177.056 175.800 0.259 0.000 1.167 200 F CA -0.122 57.987 58.000 0.180 0.000 1.262 200 F CB 0.685 39.748 39.000 0.105 0.000 1.196 200 F HN 0.175 nan 8.300 nan 0.000 0.583 201 I N 0.659 121.496 120.570 0.445 0.000 2.474 201 I HA 0.644 4.814 4.170 -0.000 0.000 0.294 201 I C 0.202 176.470 176.117 0.251 0.000 1.005 201 I CA -0.480 60.954 61.300 0.224 0.000 1.113 201 I CB 1.802 39.755 38.000 -0.079 0.000 1.289 201 I HN 0.686 nan 8.210 nan 0.000 0.436 202 G N 5.774 114.546 108.800 -0.047 0.000 2.619 202 G HA2 0.781 4.741 3.960 -0.000 0.000 0.296 202 G HA3 0.781 4.741 3.960 -0.000 0.000 0.296 202 G C -1.444 173.079 174.900 -0.629 0.000 1.334 202 G CA -0.602 44.109 45.100 -0.647 0.000 0.934 202 G HN 0.399 nan 8.290 nan 0.000 0.476 203 L N 0.711 121.485 121.223 -0.748 0.000 2.346 203 L HA 0.448 4.787 4.340 -0.000 0.000 0.276 203 L C 0.147 176.768 176.870 -0.414 0.000 1.006 203 L CA -0.778 53.714 54.840 -0.579 0.000 0.817 203 L CB 2.165 43.761 42.059 -0.772 0.000 1.272 203 L HN 0.470 nan 8.230 nan 0.000 0.421 204 Q N 0.724 120.428 119.800 -0.160 0.000 2.306 204 Q HA 0.419 4.759 4.340 -0.000 0.000 0.241 204 Q C 0.350 176.515 176.000 0.275 0.000 0.948 204 Q CA -0.248 55.544 55.803 -0.018 0.000 0.886 204 Q CB 1.831 30.524 28.738 -0.076 0.000 1.227 204 Q HN 0.810 nan 8.270 nan 0.000 0.457 205 G N 0.874 109.782 108.800 0.180 0.000 2.773 205 G HA2 0.169 4.129 3.960 -0.000 0.000 0.186 205 G HA3 0.169 4.129 3.960 -0.000 0.000 0.186 205 G C -0.702 174.125 174.900 -0.122 0.000 1.411 205 G CA -0.546 44.505 45.100 -0.081 0.000 1.054 205 G HN 0.511 nan 8.290 nan 0.000 0.579 206 K N -0.072 120.194 120.400 -0.223 0.000 2.489 206 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 206 K C -0.934 175.660 176.600 -0.009 0.000 1.000 206 K CA 0.227 56.423 56.287 -0.151 0.000 1.012 206 K CB 0.035 32.422 32.500 -0.187 0.000 0.903 206 K HN 0.621 nan 8.250 nan 0.000 0.485 207 H N 2.862 121.901 119.070 -0.052 0.000 2.860 207 H HA 0.310 4.866 4.556 0.000 0.000 0.312 207 H C 0.400 175.755 175.328 0.046 0.000 0.995 207 H CA 0.662 56.721 56.048 0.019 0.000 1.311 207 H CB 0.928 30.719 29.762 0.048 0.000 1.478 207 H HN 0.914 nan 8.280 nan 0.000 0.508 208 G N 4.194 112.943 108.800 -0.085 0.000 2.561 208 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.289 208 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.289 208 G C 0.535 175.439 174.900 0.007 0.000 1.169 208 G CA 0.517 45.612 45.100 -0.010 0.000 0.980 208 G HN 0.656 nan 8.290 nan 0.000 0.550 209 D N 1.204 121.626 120.400 0.036 0.000 2.339 209 D HA 0.275 4.915 4.640 -0.000 0.000 0.217 209 D C 0.740 177.050 176.300 0.017 0.000 1.050 209 D CA 0.761 54.770 54.000 0.015 0.000 0.856 209 D CB 0.335 41.147 40.800 0.021 0.000 0.922 209 D HN 0.245 nan 8.370 nan 0.000 0.518 210 S N 1.110 116.839 115.700 0.047 0.000 2.422 210 S HA 0.315 4.785 4.470 -0.000 0.000 0.298 210 S C 0.686 175.237 174.600 -0.083 0.000 1.118 210 S CA -0.549 57.671 58.200 0.034 0.000 1.083 210 S CB 1.237 64.515 63.200 0.130 0.000 0.971 210 S HN 0.095 nan 8.310 nan 0.000 0.478 211 L N 2.822 123.923 121.223 -0.203 0.000 2.482 211 L HA 0.582 4.922 4.340 -0.000 0.000 0.242 211 L C -0.221 176.229 176.870 -0.701 0.000 1.210 211 L CA -0.545 53.975 54.840 -0.533 0.000 0.819 211 L CB 0.374 41.987 42.059 -0.745 0.000 1.203 211 L HN 0.499 nan 8.230 nan 0.000 0.495 212 I N -0.614 119.303 120.570 -1.089 0.000 2.743 212 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 212 I C -1.943 173.607 176.117 -0.944 0.000 1.343 212 I CA -0.304 60.535 61.300 -0.769 0.000 1.038 212 I CB 1.772 39.538 38.000 -0.389 0.000 1.311 212 I HN 0.318 nan 8.210 nan 0.000 0.426 213 W N 6.755 127.863 121.300 -0.319 0.000 2.915 213 W HA 0.552 5.213 4.660 0.000 0.000 0.337 213 W C -1.464 174.917 176.519 -0.229 0.000 1.102 213 W CA -0.566 56.687 57.345 -0.154 0.000 1.224 213 W CB 1.906 31.284 29.460 -0.137 0.000 1.416 213 W HN 0.249 nan 8.180 nan 0.000 0.503 214 F N 1.258 121.579 119.950 0.618 0.000 2.593 214 F HA 0.672 5.198 4.527 -0.000 0.000 0.320 214 F C 0.326 176.427 175.800 0.501 0.000 1.060 214 F CA -1.056 57.293 58.000 0.582 0.000 0.940 214 F CB 2.161 41.384 39.000 0.372 0.000 1.268 214 F HN 0.236 nan 8.300 nan 0.000 0.475 215 R N -0.134 120.642 120.500 0.461 0.000 2.752 215 R HA 0.505 4.845 4.340 -0.000 0.000 0.271 215 R C -1.124 175.183 176.300 0.012 0.000 1.026 215 R CA -0.993 55.175 56.100 0.113 0.000 0.901 215 R CB 0.929 31.100 30.300 -0.215 0.000 1.243 215 R HN 0.541 nan 8.270 nan 0.000 0.463 216 N N -0.094 118.568 118.700 -0.064 0.000 2.735 216 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 216 N C -0.830 174.597 175.510 -0.139 0.000 1.083 216 N CA 1.142 54.112 53.050 -0.133 0.000 0.703 216 N CB -1.322 37.042 38.487 -0.205 0.000 1.005 216 N HN 0.579 nan 8.380 nan 0.000 0.550 217 I N 0.700 121.212 120.570 -0.096 0.000 2.396 217 I HA 0.116 4.286 4.170 -0.000 0.000 0.289 217 I C 0.859 176.842 176.117 -0.223 0.000 1.056 217 I CA 0.089 61.292 61.300 -0.161 0.000 1.365 217 I CB 0.550 38.416 38.000 -0.223 0.000 1.407 217 I HN 0.101 nan 8.210 nan 0.000 0.509 218 K N 6.940 127.199 120.400 -0.234 0.000 2.556 218 K HA 0.780 5.100 4.320 -0.000 0.000 0.274 218 K C -1.566 175.043 176.600 0.014 0.000 0.966 218 K CA -0.920 55.278 56.287 -0.148 0.000 0.865 218 K CB 2.831 35.216 32.500 -0.191 0.000 1.444 218 K HN 0.566 nan 8.250 nan 0.000 0.433 219 I N 0.814 121.495 120.570 0.185 0.000 2.894 219 I HA 0.570 4.740 4.170 -0.000 0.000 0.302 219 I C -1.793 174.449 176.117 0.208 0.000 1.188 219 I CA -0.760 60.648 61.300 0.182 0.000 1.014 219 I CB 2.086 39.916 38.000 -0.284 0.000 1.242 219 I HN 0.930 nan 8.210 nan 0.000 0.430 220 R N 3.259 123.769 120.500 0.016 0.000 2.692 220 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 220 R C -1.634 174.625 176.300 -0.069 0.000 1.030 220 R CA -0.829 55.171 56.100 -0.166 0.000 0.882 220 R CB 1.298 31.250 30.300 -0.582 0.000 1.250 220 R HN 0.464 nan 8.270 nan 0.000 0.465 221 S N 1.375 117.054 115.700 -0.035 0.000 2.585 221 S HA 0.267 4.737 4.470 -0.000 0.000 0.273 221 S C 0.584 175.153 174.600 -0.051 0.000 1.339 221 S CA -0.661 57.555 58.200 0.027 0.000 1.028 221 S CB 0.411 63.629 63.200 0.030 0.000 0.906 221 S HN 0.331 nan 8.310 nan 0.000 0.528 222 L N 0.000 121.215 121.223 -0.013 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 222 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 222 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502