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_A 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 0.000 175.407 175.510 -0.172 0.000 1.280 26 N CA 0.000 52.981 53.050 -0.115 0.000 0.885 26 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 27 K N -0.646 119.672 120.400 -0.137 0.000 2.221 27 K HA 0.567 4.897 4.320 0.017 0.000 0.243 27 K C -1.354 175.174 176.600 -0.119 0.000 0.968 27 K CA -0.594 55.615 56.287 -0.131 0.000 0.846 27 K CB 2.162 34.654 32.500 -0.012 0.000 1.141 27 K HN 0.590 nan 8.250 nan 0.000 0.434 28 W N 2.786 124.092 121.300 0.010 0.000 2.216 28 W HA 0.138 4.808 4.660 0.016 0.000 0.326 28 W C 0.440 176.955 176.519 -0.008 0.000 1.319 28 W CA -0.019 57.326 57.345 -0.001 0.000 1.213 28 W CB 0.576 30.034 29.460 -0.003 0.000 1.171 28 W HN 0.407 nan 8.180 nan 0.000 0.557 29 K N 3.699 124.254 120.400 0.258 0.000 2.435 29 K HA 0.533 4.864 4.320 0.017 0.000 0.251 29 K C -2.830 173.817 176.600 0.078 0.000 0.954 29 K CA -2.188 54.182 56.287 0.138 0.000 0.820 29 K CB 2.071 34.626 32.500 0.092 0.000 1.292 29 K HN 0.016 nan 8.250 nan 0.000 0.436 30 P HA -0.083 nan 4.420 nan 0.000 0.264 30 P C 0.610 177.852 177.300 -0.097 0.000 1.193 30 P CA -0.270 62.810 63.100 -0.034 0.000 0.763 30 P CB 0.595 32.294 31.700 -0.002 0.000 0.810 31 L N 3.808 124.872 121.223 -0.266 0.000 2.079 31 L HA -0.097 4.253 4.340 0.017 0.000 0.210 31 L C 1.308 177.958 176.870 -0.368 0.000 1.081 31 L CA 2.115 56.670 54.840 -0.475 0.000 0.752 31 L CB -0.802 40.729 42.059 -0.880 0.000 0.896 31 L HN 0.203 nan 8.230 nan 0.000 0.433 32 F N -0.032 119.876 119.950 -0.070 0.000 2.647 32 F HA 0.555 5.092 4.527 0.017 0.000 0.300 32 F C 1.491 177.279 175.800 -0.019 0.000 1.106 32 F CA -0.252 57.710 58.000 -0.062 0.000 1.313 32 F CB -0.758 38.154 39.000 -0.148 0.000 1.007 32 F HN 0.173 nan 8.300 nan 0.000 0.536 33 G N 1.226 110.099 108.800 0.122 0.000 2.641 33 G HA2 -0.294 3.677 3.960 0.017 0.000 0.254 33 G HA3 -0.294 3.677 3.960 0.017 0.000 0.254 33 G C -0.134 174.816 174.900 0.084 0.000 1.315 33 G CA -0.702 44.454 45.100 0.094 0.000 0.907 33 G HN 0.282 nan 8.290 nan 0.000 0.572 34 K N 1.297 121.739 120.400 0.070 0.000 2.174 34 K HA 0.460 4.790 4.320 0.017 0.000 0.275 34 K C 0.648 177.288 176.600 0.066 0.000 1.015 34 K CA -0.085 56.237 56.287 0.060 0.000 0.933 34 K CB 0.500 33.029 32.500 0.048 0.000 1.025 34 K HN 0.618 nan 8.250 nan 0.000 0.463 35 N N 2.357 121.092 118.700 0.058 0.000 2.725 35 N HA -0.228 4.523 4.740 0.017 0.000 0.249 35 N C -0.321 175.226 175.510 0.062 0.000 1.103 35 N CA 1.007 54.092 53.050 0.059 0.000 0.707 35 N CB -1.417 37.109 38.487 0.066 0.000 1.043 35 N HN 0.795 nan 8.380 nan 0.000 0.553 36 L N -1.881 119.362 121.223 0.032 0.000 4.179 36 L HA -0.328 4.022 4.340 0.017 0.000 0.418 36 L C 1.890 178.832 176.870 0.120 0.000 1.168 36 L CA 1.615 56.436 54.840 -0.030 0.000 0.972 36 L CB -1.710 40.100 42.059 -0.416 0.000 2.005 36 L HN 0.548 nan 8.230 nan 0.000 0.935 37 E N -0.273 120.004 120.200 0.127 0.000 2.209 37 E HA -0.206 4.155 4.350 0.017 0.000 0.196 37 E C 1.003 177.685 176.600 0.137 0.000 0.993 37 E CA 1.679 58.156 56.400 0.129 0.000 0.819 37 E CB -0.144 29.613 29.700 0.095 0.000 0.745 37 E HN 0.690 nan 8.360 nan 0.000 0.477 38 N N 0.790 119.585 118.700 0.159 0.000 2.279 38 N HA 0.256 5.006 4.740 0.017 0.000 0.226 38 N C -0.686 174.964 175.510 0.233 0.000 1.126 38 N CA 0.422 53.581 53.050 0.182 0.000 0.846 38 N CB 1.265 39.863 38.487 0.185 0.000 1.050 38 N HN 0.246 nan 8.380 nan 0.000 0.502 39 A N 0.638 123.562 122.820 0.173 0.000 2.356 39 A HA 0.564 4.895 4.320 0.017 0.000 0.323 39 A C -0.382 177.304 177.584 0.169 0.000 1.119 39 A CA -0.721 51.354 52.037 0.064 0.000 0.790 39 A CB 1.124 19.821 19.000 -0.505 0.000 1.273 39 A HN 0.168 nan 8.150 nan 0.000 0.452 40 N N 0.542 119.305 118.700 0.104 0.000 2.469 40 N HA 0.575 5.325 4.740 0.017 0.000 0.253 40 N C -1.187 174.387 175.510 0.108 0.000 0.970 40 N CA -0.229 52.867 53.050 0.076 0.000 0.940 40 N CB 0.246 38.763 38.487 0.050 0.000 1.128 40 N HN 0.641 nan 8.380 nan 0.000 0.503 41 Y N 0.392 120.627 120.300 -0.109 0.000 2.677 41 Y HA 0.465 5.025 4.550 0.017 0.000 0.334 41 Y C -1.469 174.436 175.900 0.009 0.000 1.196 41 Y CA -1.444 56.602 58.100 -0.090 0.000 1.059 41 Y CB 0.510 38.830 38.460 -0.232 0.000 1.315 41 Y HN 0.333 nan 8.280 nan 0.000 0.455 42 N N 2.502 121.255 118.700 0.088 0.000 2.414 42 N HA 0.393 5.143 4.740 0.017 0.000 0.256 42 N C -2.249 173.381 175.510 0.200 0.000 1.029 42 N CA -2.733 50.333 53.050 0.027 0.000 0.948 42 N CB 1.501 40.043 38.487 0.091 0.000 1.102 42 N HN 0.484 nan 8.380 nan 0.000 0.496 43 P HA -0.004 nan 4.420 nan 0.000 0.234 43 P C 0.318 177.717 177.300 0.164 0.000 1.167 43 P CA 0.796 64.052 63.100 0.260 0.000 0.763 43 P CB 0.440 32.226 31.700 0.142 0.000 0.835 44 E N -0.919 119.338 120.200 0.093 0.000 2.481 44 E HA 0.016 4.376 4.350 0.017 0.000 0.195 44 E C 1.619 178.232 176.600 0.021 0.000 1.047 44 E CA 0.464 56.893 56.400 0.048 0.000 0.867 44 E CB -0.187 29.526 29.700 0.022 0.000 0.858 44 E HN 0.200 nan 8.360 nan 0.000 0.513 45 V N -1.224 118.722 119.914 0.053 0.000 2.627 45 V HA 0.077 4.207 4.120 0.017 0.000 0.239 45 V C 0.297 176.265 176.094 -0.210 0.000 1.077 45 V CA 0.500 62.746 62.300 -0.090 0.000 1.103 45 V CB 0.077 31.880 31.823 -0.034 0.000 0.802 45 V HN 0.119 nan 8.190 nan 0.000 0.482 46 W N 0.736 122.067 121.300 0.051 0.000 2.529 46 W HA 0.638 5.308 4.660 0.017 0.000 0.321 46 W C 0.002 176.495 176.519 -0.042 0.000 1.047 46 W CA -0.049 57.272 57.345 -0.039 0.000 1.216 46 W CB 1.736 31.095 29.460 -0.170 0.000 1.357 46 W HN 0.141 nan 8.180 nan 0.000 0.489 47 S N 0.970 116.783 115.700 0.188 0.000 2.547 47 S HA 0.487 4.967 4.470 0.017 0.000 0.270 47 S C -1.301 173.380 174.600 0.135 0.000 1.150 47 S CA -1.279 56.994 58.200 0.122 0.000 0.850 47 S CB 1.635 64.896 63.200 0.101 0.000 1.118 47 S HN 0.486 nan 8.310 nan 0.000 0.461 48 E N 1.195 121.458 120.200 0.105 0.000 2.200 48 E HA 0.516 4.877 4.350 0.017 0.000 0.283 48 E C -0.915 175.752 176.600 0.113 0.000 1.015 48 E CA -0.540 55.934 56.400 0.123 0.000 0.819 48 E CB 1.600 31.355 29.700 0.092 0.000 1.081 48 E HN 0.581 nan 8.360 nan 0.000 0.397 49 T N 3.150 117.786 114.554 0.136 0.000 2.815 49 T HA 0.120 4.480 4.350 0.017 0.000 0.289 49 T C -0.678 174.086 174.700 0.106 0.000 1.000 49 T CA -0.786 61.383 62.100 0.115 0.000 0.958 49 T CB 0.636 69.583 68.868 0.132 0.000 0.944 49 T HN 0.461 nan 8.240 nan 0.000 0.442 50 D N 2.460 122.902 120.400 0.070 0.000 2.751 50 D HA -0.185 4.466 4.640 0.017 0.000 0.233 50 D C 1.271 177.595 176.300 0.040 0.000 1.149 50 D CA 1.976 56.004 54.000 0.046 0.000 0.682 50 D CB -1.334 39.490 40.800 0.040 0.000 1.068 50 D HN 1.235 nan 8.370 nan 0.000 0.429 51 G N -2.317 106.515 108.800 0.053 0.000 2.159 51 G HA2 -0.253 3.717 3.960 0.017 0.000 0.256 51 G HA3 -0.253 3.717 3.960 0.017 0.000 0.256 51 G C 0.230 175.177 174.900 0.080 0.000 0.977 51 G CA 0.246 45.371 45.100 0.042 0.000 0.652 51 G HN 0.681 nan 8.290 nan 0.000 0.531 52 V N 1.029 121.033 119.914 0.150 0.000 2.444 52 V HA 0.673 4.803 4.120 0.017 0.000 0.294 52 V C 0.165 176.457 176.094 0.330 0.000 1.022 52 V CA -0.932 61.532 62.300 0.273 0.000 0.850 52 V CB 1.701 33.728 31.823 0.339 0.000 0.992 52 V HN 0.420 nan 8.190 nan 0.000 0.426 53 L N 4.892 126.356 121.223 0.401 0.000 2.305 53 L HA 0.894 5.244 4.340 0.017 0.000 0.281 53 L C 0.448 177.628 176.870 0.517 0.000 1.085 53 L CA 0.908 56.004 54.840 0.426 0.000 0.813 53 L CB 0.945 43.258 42.059 0.423 0.000 1.157 53 L HN 0.790 nan 8.230 nan 0.000 0.436 54 G N 3.009 112.026 108.800 0.362 0.000 2.682 54 G HA2 0.801 4.772 3.960 0.017 0.000 0.290 54 G HA3 0.801 4.772 3.960 0.017 0.000 0.290 54 G C -2.122 172.624 174.900 -0.257 0.000 1.425 54 G CA -0.241 44.916 45.100 0.096 0.000 0.807 54 G HN 0.907 nan 8.290 nan 0.000 0.482 55 A N -0.787 121.636 122.820 -0.661 0.000 2.386 55 A HA 0.709 5.040 4.320 0.017 0.000 0.311 55 A C 0.641 177.888 177.584 -0.563 0.000 1.068 55 A CA -0.004 51.420 52.037 -1.023 0.000 0.743 55 A CB 1.873 19.812 19.000 -1.767 0.000 1.258 55 A HN 1.943 nan 8.150 nan 0.000 0.429 56 V N -1.418 118.238 119.914 -0.429 0.000 3.605 56 V HA 0.401 4.531 4.120 0.017 0.000 0.284 56 V C 0.233 176.189 176.094 -0.229 0.000 1.386 56 V CA 0.518 62.656 62.300 -0.270 0.000 1.053 56 V CB -1.050 30.670 31.823 -0.170 0.000 0.857 56 V HN 0.688 nan 8.190 nan 0.000 0.436 57 K N 0.951 121.188 120.400 -0.272 0.000 2.283 57 K HA 0.380 4.711 4.320 0.017 0.000 0.257 57 K C 0.140 176.641 176.600 -0.165 0.000 1.066 57 K CA 0.001 56.186 56.287 -0.169 0.000 0.891 57 K CB 1.395 33.836 32.500 -0.099 0.000 1.438 57 K HN 0.082 nan 8.250 nan 0.000 0.464 58 D N 0.052 120.420 120.400 -0.053 0.000 2.289 58 D HA -0.101 4.549 4.640 0.017 0.000 0.207 58 D C 0.045 176.400 176.300 0.091 0.000 0.966 58 D CA 0.542 54.554 54.000 0.020 0.000 0.868 58 D CB 0.264 41.099 40.800 0.058 0.000 0.943 58 D HN 0.504 nan 8.370 nan 0.000 0.514 59 E N 0.937 121.201 120.200 0.106 0.000 2.398 59 E HA 0.099 4.460 4.350 0.017 0.000 0.263 59 E C -0.393 176.396 176.600 0.316 0.000 1.046 59 E CA -0.227 56.295 56.400 0.202 0.000 0.908 59 E CB 0.812 30.628 29.700 0.193 0.000 0.963 59 E HN -0.051 nan 8.360 nan 0.000 0.431 60 S N 2.409 118.212 115.700 0.171 0.000 2.645 60 S HA 0.347 4.827 4.470 0.017 0.000 0.266 60 S C 0.032 174.359 174.600 -0.455 0.000 1.258 60 S CA -0.605 57.476 58.200 -0.197 0.000 0.990 60 S CB 0.672 63.392 63.200 -0.799 0.000 0.967 60 S HN 0.531 nan 8.310 nan 0.000 0.556 61 I N 0.766 120.634 120.570 -1.169 0.000 2.509 61 I HA 0.583 4.763 4.170 0.017 0.000 0.293 61 I C -1.859 173.544 176.117 -1.189 0.000 1.020 61 I CA -0.786 59.722 61.300 -1.320 0.000 1.088 61 I CB 0.924 37.630 38.000 -2.157 0.000 1.267 61 I HN 0.650 nan 8.210 nan 0.000 0.430 62 W N 4.525 125.571 121.300 -0.423 0.000 2.864 62 W HA 0.516 5.185 4.660 0.015 0.000 0.343 62 W C -0.091 176.433 176.519 0.010 0.000 1.109 62 W CA -0.666 56.575 57.345 -0.173 0.000 1.192 62 W CB 1.706 31.043 29.460 -0.204 0.000 1.426 62 W HN 0.490 nan 8.180 nan 0.000 0.529 63 T N -1.256 113.624 114.554 0.543 0.000 2.900 63 T HA 0.158 4.518 4.350 0.017 0.000 0.307 63 T C 0.646 175.605 174.700 0.432 0.000 1.065 63 T CA -0.272 62.141 62.100 0.522 0.000 1.105 63 T CB 1.159 70.340 68.868 0.523 0.000 0.979 63 T HN 0.533 nan 8.240 nan 0.000 0.544 64 K N 0.542 121.141 120.400 0.333 0.000 2.365 64 K HA 0.055 4.386 4.320 0.017 0.000 0.197 64 K C -0.034 176.773 176.600 0.344 0.000 1.042 64 K CA 0.501 56.941 56.287 0.255 0.000 0.987 64 K CB 0.201 32.799 32.500 0.163 0.000 0.779 64 K HN 0.646 nan 8.250 nan 0.000 0.484 65 D N 0.665 121.238 120.400 0.288 0.000 2.350 65 D HA 0.189 4.839 4.640 0.017 0.000 0.238 65 D C -0.490 175.699 176.300 -0.184 0.000 0.989 65 D CA -0.387 53.623 54.000 0.016 0.000 0.921 65 D CB 1.440 42.129 40.800 -0.186 0.000 1.297 65 D HN -0.053 nan 8.370 nan 0.000 0.490 66 E N 0.155 120.056 120.200 -0.498 0.000 2.277 66 E HA 0.414 4.775 4.350 0.017 0.000 0.274 66 E C -0.880 175.375 176.600 -0.574 0.000 1.022 66 E CA -0.526 55.543 56.400 -0.552 0.000 0.853 66 E CB 1.303 30.643 29.700 -0.601 0.000 1.086 66 E HN 0.309 nan 8.360 nan 0.000 0.397 67 Y N 0.562 120.776 120.300 -0.143 0.000 2.477 67 Y HA 0.257 4.816 4.550 0.016 0.000 0.347 67 Y C -0.082 175.962 175.900 0.240 0.000 0.981 67 Y CA -0.804 57.256 58.100 -0.067 0.000 1.033 67 Y CB 2.010 40.199 38.460 -0.452 0.000 1.245 67 Y HN 0.481 nan 8.280 nan 0.000 0.455 68 E N 0.728 121.225 120.200 0.495 0.000 2.408 68 E HA 0.438 4.798 4.350 0.017 0.000 0.275 68 E C -1.208 175.657 176.600 0.442 0.000 0.935 68 E CA -1.258 55.432 56.400 0.484 0.000 0.775 68 E CB 1.562 31.346 29.700 0.139 0.000 1.277 68 E HN 0.543 nan 8.360 nan 0.000 0.455 69 N N 0.228 119.050 118.700 0.202 0.000 2.681 69 N HA -0.174 4.577 4.740 0.017 0.000 0.259 69 N C -1.374 174.231 175.510 0.158 0.000 1.066 69 N CA 1.520 54.620 53.050 0.083 0.000 0.717 69 N CB -1.527 37.004 38.487 0.074 0.000 0.885 69 N HN 0.550 nan 8.380 nan 0.000 0.547 70 F N -1.073 118.921 119.950 0.072 0.000 2.643 70 F HA 0.702 5.241 4.527 0.021 0.000 0.314 70 F C -0.272 175.534 175.800 0.009 0.000 1.096 70 F CA -1.383 56.634 58.000 0.029 0.000 0.953 70 F CB 1.197 40.224 39.000 0.045 0.000 1.345 70 F HN 0.053 nan 8.300 nan 0.000 0.468 71 E N 2.033 122.384 120.200 0.251 0.000 2.210 71 E HA 0.595 4.956 4.350 0.017 0.000 0.266 71 E C -2.031 174.818 176.600 0.415 0.000 0.883 71 E CA -1.076 55.468 56.400 0.239 0.000 0.761 71 E CB 2.666 32.454 29.700 0.147 0.000 1.156 71 E HN 0.764 nan 8.360 nan 0.000 0.412 72 L N 2.435 123.883 121.223 0.376 0.000 2.313 72 L HA 0.513 4.863 4.340 0.017 0.000 0.283 72 L C -1.461 175.514 176.870 0.175 0.000 1.013 72 L CA -0.190 54.800 54.840 0.250 0.000 0.816 72 L CB 1.487 43.650 42.059 0.172 0.000 1.236 72 L HN 0.556 nan 8.230 nan 0.000 0.419 73 D N 4.418 124.882 120.400 0.107 0.000 2.248 73 D HA 0.777 5.427 4.640 0.017 0.000 0.246 73 D C -1.129 175.126 176.300 -0.075 0.000 1.027 73 D CA 0.140 54.117 54.000 -0.039 0.000 0.853 73 D CB 1.679 42.366 40.800 -0.188 0.000 1.243 73 D HN 0.620 nan 8.370 nan 0.000 0.462 74 L N -1.086 120.085 121.223 -0.086 0.000 2.556 74 L HA 0.673 5.024 4.340 0.017 0.000 0.257 74 L C -1.552 175.410 176.870 0.153 0.000 0.955 74 L CA -1.079 53.797 54.840 0.061 0.000 0.850 74 L CB 2.212 44.349 42.059 0.131 0.000 1.398 74 L HN -0.029 nan 8.230 nan 0.000 0.412 75 D N 1.984 122.558 120.400 0.290 0.000 2.193 75 D HA 0.722 5.373 4.640 0.017 0.000 0.249 75 D C -0.900 175.790 176.300 0.649 0.000 1.034 75 D CA 0.364 54.595 54.000 0.385 0.000 0.902 75 D CB 1.972 42.932 40.800 0.267 0.000 1.182 75 D HN 0.554 nan 8.370 nan 0.000 0.436 76 F N -1.359 118.861 119.950 0.450 0.000 2.613 76 F HA 0.595 5.132 4.527 0.018 0.000 0.310 76 F C -0.908 174.821 175.800 -0.118 0.000 1.085 76 F CA -1.232 56.897 58.000 0.215 0.000 0.945 76 F CB 1.820 40.856 39.000 0.059 0.000 1.298 76 F HN 0.030 nan 8.300 nan 0.000 0.455 77 K N 1.748 121.911 120.400 -0.395 0.000 2.345 77 K HA 0.587 4.917 4.320 0.017 0.000 0.255 77 K C -0.845 175.742 176.600 -0.022 0.000 0.934 77 K CA -0.483 55.442 56.287 -0.603 0.000 0.801 77 K CB 1.982 33.601 32.500 -1.468 0.000 1.137 77 K HN 1.010 nan 8.250 nan 0.000 0.424 78 T N -0.185 114.390 114.554 0.035 0.000 2.927 78 T HA 0.332 4.692 4.350 0.017 0.000 0.281 78 T C -0.159 174.647 174.700 0.176 0.000 0.998 78 T CA -0.716 61.464 62.100 0.134 0.000 1.019 78 T CB 1.435 70.397 68.868 0.157 0.000 1.061 78 T HN 0.471 nan 8.240 nan 0.000 0.518 79 D N -0.191 120.299 120.400 0.150 0.000 2.440 79 D HA 0.397 5.047 4.640 0.017 0.000 0.258 79 D C -0.293 176.047 176.300 0.067 0.000 1.092 79 D CA -0.890 53.186 54.000 0.127 0.000 1.016 79 D CB 1.746 42.575 40.800 0.048 0.000 1.141 79 D HN 0.443 nan 8.370 nan 0.000 0.552 80 V N 1.357 121.300 119.914 0.048 0.000 2.493 80 V HA 0.333 4.464 4.120 0.017 0.000 0.292 80 V C 1.513 177.628 176.094 0.035 0.000 1.016 80 V CA 1.321 63.644 62.300 0.039 0.000 1.097 80 V CB 0.331 32.165 31.823 0.018 0.000 0.947 80 V HN 0.905 nan 8.190 nan 0.000 0.479 81 G N 3.651 112.486 108.800 0.058 0.000 2.159 81 G HA2 -0.256 3.714 3.960 0.017 0.000 0.256 81 G HA3 -0.256 3.714 3.960 0.017 0.000 0.256 81 G C 0.339 175.294 174.900 0.093 0.000 0.977 81 G CA 0.135 45.279 45.100 0.074 0.000 0.652 81 G HN 0.758 nan 8.290 nan 0.000 0.531 82 T N 0.951 115.543 114.554 0.064 0.000 2.891 82 T HA 0.286 4.646 4.350 0.017 0.000 0.296 82 T C 0.314 175.076 174.700 0.104 0.000 1.025 82 T CA 1.139 63.267 62.100 0.045 0.000 1.149 82 T CB 0.590 69.472 68.868 0.024 0.000 1.007 82 T HN 0.550 nan 8.240 nan 0.000 0.528 83 N N 2.004 120.785 118.700 0.135 0.000 2.549 83 N HA 0.420 5.171 4.740 0.017 0.000 0.281 83 N C -1.030 174.565 175.510 0.143 0.000 1.084 83 N CA -0.361 52.786 53.050 0.161 0.000 0.862 83 N CB 1.795 40.413 38.487 0.219 0.000 1.333 83 N HN 0.546 nan 8.380 nan 0.000 0.523 84 S N 1.688 117.429 115.700 0.068 0.000 2.973 84 S HA 0.968 5.448 4.470 0.017 0.000 0.317 84 S C -1.045 173.577 174.600 0.036 0.000 1.196 84 S CA -0.031 58.212 58.200 0.072 0.000 0.894 84 S CB 1.057 64.306 63.200 0.082 0.000 1.292 84 S HN 0.777 nan 8.310 nan 0.000 0.614 85 G N -0.062 108.766 108.800 0.048 0.000 2.442 85 G HA2 0.476 4.446 3.960 0.017 0.000 0.296 85 G HA3 0.476 4.446 3.960 0.017 0.000 0.296 85 G C -2.055 172.829 174.900 -0.026 0.000 1.564 85 G CA -0.307 44.804 45.100 0.018 0.000 0.828 85 G HN 0.820 nan 8.290 nan 0.000 0.571 86 V N 0.616 120.506 119.914 -0.040 0.000 2.427 86 V HA 0.587 4.718 4.120 0.017 0.000 0.286 86 V C 0.198 176.259 176.094 -0.056 0.000 1.034 86 V CA -0.682 61.561 62.300 -0.095 0.000 0.893 86 V CB 1.443 33.220 31.823 -0.076 0.000 0.982 86 V HN 0.628 nan 8.190 nan 0.000 0.452 87 V N 5.948 125.802 119.914 -0.099 0.000 2.435 87 V HA 0.632 4.762 4.120 0.017 0.000 0.290 87 V C -0.010 176.135 176.094 0.085 0.000 1.030 87 V CA -0.396 61.919 62.300 0.024 0.000 0.881 87 V CB 1.708 33.528 31.823 -0.004 0.000 0.983 87 V HN 0.777 nan 8.190 nan 0.000 0.445 88 V N 2.165 122.128 119.914 0.083 0.000 3.074 88 V HA 0.680 4.810 4.120 0.017 0.000 0.314 88 V C -0.236 175.966 176.094 0.180 0.000 1.117 88 V CA -0.849 61.498 62.300 0.079 0.000 1.014 88 V CB 1.581 33.328 31.823 -0.126 0.000 1.057 88 V HN 0.744 nan 8.190 nan 0.000 0.438 89 Y N -0.845 119.560 120.300 0.175 0.000 3.589 89 Y HA -0.209 4.348 4.550 0.012 0.000 0.218 89 Y C 0.636 176.580 175.900 0.074 0.000 1.234 89 Y CA 0.183 58.332 58.100 0.082 0.000 1.576 89 Y CB -2.157 36.290 38.460 -0.022 0.000 1.487 89 Y HN 1.003 nan 8.280 nan 0.000 0.616 90 C N 1.972 121.448 119.300 0.294 0.000 2.394 90 C HA 0.532 5.002 4.460 0.017 0.000 0.362 90 C C 1.730 176.845 174.990 0.208 0.000 1.268 90 C CA 0.616 59.780 59.018 0.243 0.000 1.828 90 C CB -0.253 27.620 27.740 0.222 0.000 2.442 90 C HN 0.665 nan 8.230 nan 0.000 0.549 91 T N -0.047 114.590 114.554 0.139 0.000 3.069 91 T HA 0.202 4.562 4.350 0.017 0.000 0.252 91 T C -0.100 174.670 174.700 0.118 0.000 1.053 91 T CA 0.191 62.355 62.100 0.106 0.000 0.964 91 T CB -0.128 68.764 68.868 0.040 0.000 1.005 91 T HN 0.760 nan 8.240 nan 0.000 0.532 92 D N 1.317 121.759 120.400 0.071 0.000 2.452 92 D HA 0.152 4.802 4.640 0.017 0.000 0.226 92 D C 0.953 177.157 176.300 -0.160 0.000 1.366 92 D CA -0.099 53.891 54.000 -0.018 0.000 0.986 92 D CB 1.790 42.601 40.800 0.019 0.000 1.420 92 D HN 0.127 nan 8.370 nan 0.000 0.583 93 T N 0.091 114.371 114.554 -0.456 0.000 3.055 93 T HA 0.039 4.399 4.350 0.017 0.000 0.265 93 T C 1.788 176.327 174.700 -0.269 0.000 1.111 93 T CA 1.486 63.044 62.100 -0.904 0.000 1.118 93 T CB 0.188 68.098 68.868 -1.596 0.000 0.909 93 T HN 0.340 nan 8.240 nan 0.000 0.501 94 K N 1.585 121.924 120.400 -0.101 0.000 2.029 94 K HA 0.095 4.425 4.320 0.017 0.000 0.205 94 K C 1.463 178.136 176.600 0.122 0.000 1.042 94 K CA 1.210 57.528 56.287 0.051 0.000 0.949 94 K CB -0.945 31.556 32.500 0.002 0.000 0.740 94 K HN 0.492 nan 8.250 nan 0.000 0.442 95 D N 0.229 120.666 120.400 0.062 0.000 2.943 95 D HA 0.077 4.727 4.640 0.017 0.000 0.249 95 D C 1.057 177.401 176.300 0.072 0.000 1.231 95 D CA -0.739 53.280 54.000 0.031 0.000 0.979 95 D CB -0.675 40.133 40.800 0.012 0.000 1.053 95 D HN 0.641 nan 8.370 nan 0.000 0.504 96 W N 0.963 122.289 121.300 0.044 0.000 2.576 96 W HA 0.038 4.707 4.660 0.015 0.000 0.270 96 W C 0.964 177.577 176.519 0.157 0.000 1.255 96 W CA -0.071 57.318 57.345 0.073 0.000 1.314 96 W CB -0.677 28.870 29.460 0.145 0.000 1.101 96 W HN 0.068 nan 8.180 nan 0.000 0.595 97 I N 2.406 122.703 120.570 -0.455 0.000 2.127 97 I HA -0.231 3.949 4.170 0.017 0.000 0.241 97 I C -0.264 175.868 176.117 0.024 0.000 1.075 97 I CA 1.694 62.680 61.300 -0.524 0.000 1.334 97 I CB -1.813 35.760 38.000 -0.711 0.000 1.040 97 I HN -0.194 nan 8.210 nan 0.000 0.405 98 P HA -0.001 nan 4.420 nan 0.000 0.245 98 P C -0.135 177.260 177.300 0.157 0.000 1.206 98 P CA 0.975 64.158 63.100 0.138 0.000 0.781 98 P CB 0.039 31.797 31.700 0.096 0.000 0.994 99 N N 0.365 119.159 118.700 0.156 0.000 2.610 99 N HA 0.162 4.913 4.740 0.017 0.000 0.309 99 N C -0.250 175.360 175.510 0.166 0.000 1.536 99 N CA 0.204 53.334 53.050 0.133 0.000 0.954 99 N CB 0.727 39.277 38.487 0.105 0.000 1.310 99 N HN 0.170 nan 8.380 nan 0.000 0.502 100 S N -2.106 113.697 115.700 0.170 0.000 2.636 100 S HA 0.481 4.962 4.470 0.017 0.000 0.266 100 S C -1.177 173.448 174.600 0.042 0.000 1.147 100 S CA -0.714 57.596 58.200 0.184 0.000 0.815 100 S CB 1.651 65.095 63.200 0.406 0.000 1.119 100 S HN -0.172 nan 8.310 nan 0.000 0.470 101 V N 1.192 121.104 119.914 -0.002 0.000 2.555 101 V HA 0.679 4.809 4.120 0.017 0.000 0.302 101 V C -0.297 175.861 176.094 0.107 0.000 1.038 101 V CA -0.437 61.816 62.300 -0.078 0.000 0.887 101 V CB 1.441 33.078 31.823 -0.311 0.000 0.991 101 V HN 0.964 nan 8.190 nan 0.000 0.434 102 E N 3.688 124.018 120.200 0.217 0.000 2.165 102 E HA 0.520 4.880 4.350 0.017 0.000 0.266 102 E C -1.514 175.195 176.600 0.182 0.000 0.889 102 E CA -0.823 55.714 56.400 0.227 0.000 0.756 102 E CB 1.518 31.426 29.700 0.348 0.000 1.131 102 E HN 0.562 nan 8.360 nan 0.000 0.411 103 I N 4.156 124.785 120.570 0.100 0.000 2.322 103 I HA 0.074 4.254 4.170 0.017 0.000 0.292 103 I C 0.311 176.481 176.117 0.089 0.000 1.060 103 I CA -0.229 61.119 61.300 0.081 0.000 1.309 103 I CB 0.978 38.994 38.000 0.026 0.000 1.415 103 I HN 0.526 nan 8.210 nan 0.000 0.492 104 Q N 6.297 126.184 119.800 0.146 0.000 2.330 104 Q HA 0.373 4.723 4.340 0.017 0.000 0.279 104 Q C -0.987 175.034 176.000 0.036 0.000 1.024 104 Q CA 0.778 56.665 55.803 0.140 0.000 0.900 104 Q CB 0.537 29.422 28.738 0.245 0.000 1.221 104 Q HN 0.581 nan 8.270 nan 0.000 0.396 105 I N 3.161 123.714 120.570 -0.029 0.000 2.436 105 I HA 0.753 4.933 4.170 0.017 0.000 0.289 105 I C -0.794 175.302 176.117 -0.036 0.000 1.010 105 I CA -0.760 60.441 61.300 -0.166 0.000 1.098 105 I CB 1.735 39.473 38.000 -0.438 0.000 1.266 105 I HN 0.716 nan 8.210 nan 0.000 0.434 106 A N 3.862 126.706 122.820 0.040 0.000 2.574 106 A HA 0.443 4.774 4.320 0.017 0.000 0.297 106 A C -1.333 176.337 177.584 0.143 0.000 1.062 106 A CA -0.628 51.472 52.037 0.105 0.000 0.686 106 A CB 1.637 20.719 19.000 0.137 0.000 1.285 106 A HN 0.654 nan 8.150 nan 0.000 0.403 107 D N 1.272 121.759 120.400 0.145 0.000 2.455 107 D HA 0.224 4.874 4.640 0.017 0.000 0.234 107 D C 0.132 176.498 176.300 0.109 0.000 1.224 107 D CA 0.136 54.233 54.000 0.162 0.000 0.999 107 D CB 0.321 41.211 40.800 0.151 0.000 1.072 107 D HN 0.347 nan 8.370 nan 0.000 0.514 108 D N 1.406 121.818 120.400 0.021 0.000 2.351 108 D HA -0.145 4.505 4.640 0.017 0.000 0.216 108 D C 1.085 177.273 176.300 -0.186 0.000 0.968 108 D CA 0.825 54.764 54.000 -0.101 0.000 0.899 108 D CB 0.071 40.755 40.800 -0.192 0.000 0.907 108 D HN 0.643 nan 8.370 nan 0.000 0.514 109 H N -1.289 117.816 119.070 0.059 0.000 2.548 109 H HA 0.127 4.694 4.556 0.018 0.000 0.265 109 H C 0.401 175.743 175.328 0.024 0.000 0.969 109 H CA -0.038 56.033 56.048 0.037 0.000 1.155 109 H CB 0.068 29.848 29.762 0.029 0.000 1.394 109 H HN 0.095 nan 8.280 nan 0.000 0.570 110 C N 2.658 122.025 119.300 0.111 0.000 2.285 110 C HA 0.495 4.966 4.460 0.017 0.000 0.335 110 C C 0.733 175.735 174.990 0.019 0.000 1.267 110 C CA -0.149 58.899 59.018 0.050 0.000 1.762 110 C CB -0.399 27.367 27.740 0.043 0.000 2.365 110 C HN 0.658 nan 8.230 nan 0.000 0.527 111 E N 4.709 124.899 120.200 -0.016 0.000 2.731 111 E HA 0.246 4.606 4.350 0.017 0.000 0.220 111 E C 0.603 177.135 176.600 -0.113 0.000 1.087 111 E CA -0.314 56.070 56.400 -0.026 0.000 1.020 111 E CB 0.180 29.876 29.700 -0.006 0.000 1.339 111 E HN 0.890 nan 8.360 nan 0.000 0.444 112 K N -0.496 119.754 120.400 -0.250 0.000 2.137 112 K HA 0.034 4.365 4.320 0.017 0.000 0.202 112 K C 0.322 176.540 176.600 -0.637 0.000 1.052 112 K CA 0.749 56.671 56.287 -0.608 0.000 0.961 112 K CB 0.277 32.103 32.500 -1.123 0.000 0.741 112 K HN 0.715 nan 8.250 nan 0.000 0.452 113 W N 1.641 122.964 121.300 0.039 0.000 2.817 113 W HA 0.273 4.944 4.660 0.019 0.000 0.433 113 W C 0.794 177.329 176.519 0.026 0.000 0.838 113 W CA -0.190 57.178 57.345 0.039 0.000 2.356 113 W CB 0.049 29.542 29.460 0.054 0.000 1.216 113 W HN 0.227 nan 8.180 nan 0.000 0.793 114 G N 1.768 110.628 108.800 0.098 0.000 2.552 114 G HA2 -0.423 3.547 3.960 0.017 0.000 0.265 114 G HA3 -0.423 3.547 3.960 0.017 0.000 0.265 114 G C 1.029 175.971 174.900 0.070 0.000 1.234 114 G CA 0.515 45.655 45.100 0.067 0.000 0.944 114 G HN 0.229 nan 8.290 nan 0.000 0.568 115 N N 2.368 121.099 118.700 0.053 0.000 2.272 115 N HA 0.143 4.893 4.740 0.017 0.000 0.185 115 N C 1.667 177.208 175.510 0.052 0.000 1.014 115 N CA 2.799 55.872 53.050 0.039 0.000 0.870 115 N CB -0.756 37.743 38.487 0.020 0.000 0.975 115 N HN 2.152 nan 8.380 nan 0.000 0.433 116 G N -0.457 108.391 108.800 0.081 0.000 2.860 116 G HA2 -0.252 3.718 3.960 0.017 0.000 0.553 116 G HA3 -0.252 3.718 3.960 0.017 0.000 0.553 116 G C -0.818 174.074 174.900 -0.013 0.000 1.439 116 G CA -0.293 44.859 45.100 0.087 0.000 0.879 116 G HN 0.231 nan 8.290 nan 0.000 0.545 117 K N 1.031 121.382 120.400 -0.082 0.000 2.138 117 K HA 0.643 4.973 4.320 0.017 0.000 0.263 117 K C -1.159 175.312 176.600 -0.215 0.000 0.965 117 K CA -0.779 55.343 56.287 -0.274 0.000 0.868 117 K CB 1.650 33.761 32.500 -0.648 0.000 1.083 117 K HN 0.458 nan 8.250 nan 0.000 0.443 118 P HA -0.191 nan 4.420 nan 0.000 0.217 118 P C 0.989 178.302 177.300 0.022 0.000 1.148 118 P CA 1.319 64.381 63.100 -0.062 0.000 0.828 118 P CB -0.142 31.535 31.700 -0.038 0.000 0.783 119 Y N -0.781 119.521 120.300 0.004 0.000 2.578 119 Y HA 0.174 4.733 4.550 0.015 0.000 0.297 119 Y C 1.185 177.118 175.900 0.054 0.000 1.176 119 Y CA -0.297 57.795 58.100 -0.013 0.000 1.315 119 Y CB -1.731 36.649 38.460 -0.133 0.000 1.031 119 Y HN 0.058 nan 8.280 nan 0.000 0.524 120 E N 0.281 120.670 120.200 0.315 0.000 2.474 120 E HA 0.062 4.422 4.350 0.017 0.000 0.195 120 E C 0.277 177.029 176.600 0.254 0.000 1.039 120 E CA -0.119 56.505 56.400 0.375 0.000 0.881 120 E CB 0.330 30.209 29.700 0.299 0.000 0.970 120 E HN 0.177 nan 8.360 nan 0.000 0.486 121 K N 0.724 121.235 120.400 0.185 0.000 2.107 121 K HA 0.132 4.462 4.320 0.017 0.000 0.251 121 K C -0.007 176.680 176.600 0.145 0.000 1.012 121 K CA -0.607 55.762 56.287 0.137 0.000 0.920 121 K CB 0.890 33.447 32.500 0.094 0.000 1.033 121 K HN 0.002 nan 8.250 nan 0.000 0.478 122 C N 0.971 120.345 119.300 0.122 0.000 2.648 122 C HA 0.339 4.809 4.460 0.017 0.000 0.415 122 C C 1.555 176.625 174.990 0.133 0.000 1.366 122 C CA 1.688 60.784 59.018 0.130 0.000 1.756 122 C CB -1.855 25.986 27.740 0.168 0.000 2.549 122 C HN 0.998 nan 8.230 nan 0.000 0.597 123 G N 4.182 113.053 108.800 0.119 0.000 2.176 123 G HA2 -0.032 3.938 3.960 0.017 0.000 0.253 123 G HA3 -0.032 3.938 3.960 0.017 0.000 0.253 123 G C 0.312 175.281 174.900 0.115 0.000 0.979 123 G CA 0.300 45.469 45.100 0.114 0.000 0.641 123 G HN 1.601 nan 8.290 nan 0.000 0.530 124 A N 0.400 123.303 122.820 0.139 0.000 2.386 124 A HA 0.619 4.949 4.320 0.017 0.000 0.246 124 A C 0.704 178.381 177.584 0.155 0.000 1.089 124 A CA 0.085 52.216 52.037 0.157 0.000 0.790 124 A CB 0.233 19.354 19.000 0.201 0.000 1.042 124 A HN 0.675 nan 8.150 nan 0.000 0.497 125 I N 1.698 122.351 120.570 0.138 0.000 2.291 125 I HA 0.056 4.236 4.170 0.017 0.000 0.292 125 I C -0.010 176.205 176.117 0.162 0.000 1.064 125 I CA -0.091 61.285 61.300 0.126 0.000 1.269 125 I CB -0.503 37.511 38.000 0.025 0.000 1.418 125 I HN 0.637 nan 8.210 nan 0.000 0.485 126 Y N 6.180 126.557 120.300 0.129 0.000 2.717 126 Y HA 0.278 4.840 4.550 0.020 0.000 0.330 126 Y C 1.514 177.360 175.900 -0.090 0.000 1.217 126 Y CA 1.316 59.467 58.100 0.086 0.000 1.506 126 Y CB 0.562 39.102 38.460 0.134 0.000 1.268 126 Y HN 0.905 nan 8.280 nan 0.000 0.561 127 G N 3.753 111.508 108.800 -1.742 0.000 2.189 127 G HA2 -0.380 3.590 3.960 0.017 0.000 0.267 127 G HA3 -0.380 3.590 3.960 0.017 0.000 0.267 127 G C 0.411 174.369 174.900 -1.570 0.000 0.975 127 G CA 1.116 44.843 45.100 -2.288 0.000 0.644 127 G HN 0.844 nan 8.290 nan 0.000 0.537 128 H N -2.182 116.545 119.070 -0.573 0.000 2.602 128 H HA 0.593 5.155 4.556 0.011 0.000 0.222 128 H C 0.101 175.562 175.328 0.221 0.000 0.886 128 H CA 0.594 56.539 56.048 -0.170 0.000 1.008 128 H CB 0.918 30.348 29.762 -0.553 0.000 1.380 128 H HN 0.517 nan 8.280 nan 0.000 0.417 129 L N 0.799 122.184 121.223 0.270 0.000 2.588 129 L HA 0.600 4.951 4.340 0.017 0.000 0.263 129 L C -0.148 176.859 176.870 0.229 0.000 0.935 129 L CA -0.652 54.373 54.840 0.307 0.000 0.891 129 L CB 1.590 43.820 42.059 0.285 0.000 1.318 129 L HN 0.242 nan 8.230 nan 0.000 0.409 130 G N 2.664 111.583 108.800 0.198 0.000 2.606 130 G HA2 0.565 4.535 3.960 0.017 0.000 0.252 130 G HA3 0.565 4.535 3.960 0.017 0.000 0.252 130 G C -0.310 174.666 174.900 0.127 0.000 1.206 130 G CA -0.052 45.134 45.100 0.144 0.000 0.861 130 G HN 1.035 nan 8.290 nan 0.000 0.561 131 A N -0.471 122.414 122.820 0.109 0.000 2.304 131 A HA 0.471 4.802 4.320 0.017 0.000 0.271 131 A C 1.588 179.219 177.584 0.080 0.000 1.091 131 A CA 0.141 52.236 52.037 0.096 0.000 0.812 131 A CB 0.963 20.020 19.000 0.094 0.000 1.056 131 A HN 1.549 nan 8.150 nan 0.000 0.489 132 V N -1.268 118.692 119.914 0.075 0.000 2.591 132 V HA 0.006 4.137 4.120 0.017 0.000 0.249 132 V C 0.510 176.636 176.094 0.053 0.000 1.053 132 V CA 1.436 63.774 62.300 0.063 0.000 1.068 132 V CB -1.495 30.366 31.823 0.062 0.000 0.689 132 V HN 0.792 nan 8.190 nan 0.000 0.462 133 Q N 1.382 121.215 119.800 0.055 0.000 2.423 133 Q HA 0.562 4.912 4.340 0.017 0.000 0.278 133 Q C -1.379 174.648 176.000 0.046 0.000 1.097 133 Q CA -0.772 55.059 55.803 0.046 0.000 0.809 133 Q CB 2.196 30.962 28.738 0.046 0.000 1.391 133 Q HN 0.550 nan 8.270 nan 0.000 0.428 134 D N 0.210 120.628 120.400 0.030 0.000 2.506 134 D HA 0.262 4.913 4.640 0.017 0.000 0.254 134 D C -0.475 175.820 176.300 -0.008 0.000 1.089 134 D CA -0.742 53.266 54.000 0.014 0.000 1.050 134 D CB 0.822 41.622 40.800 0.001 0.000 1.221 134 D HN 0.630 nan 8.370 nan 0.000 0.589 135 K N -0.928 119.429 120.400 -0.071 0.000 3.016 135 K HA -0.124 4.206 4.320 0.017 0.000 0.262 135 K C 1.040 177.663 176.600 0.038 0.000 1.043 135 K CA 0.473 56.683 56.287 -0.128 0.000 0.761 135 K CB -1.825 30.595 32.500 -0.133 0.000 1.230 135 K HN 0.283 nan 8.250 nan 0.000 0.485 136 V N -0.179 119.770 119.914 0.058 0.000 2.548 136 V HA -0.094 4.036 4.120 0.017 0.000 0.249 136 V C 1.403 177.573 176.094 0.126 0.000 1.055 136 V CA 1.317 63.673 62.300 0.093 0.000 1.065 136 V CB 0.240 32.117 31.823 0.091 0.000 0.681 136 V HN 0.409 nan 8.190 nan 0.000 0.462 137 V N 1.231 121.234 119.914 0.147 0.000 2.740 137 V HA 0.085 4.215 4.120 0.017 0.000 0.303 137 V C 0.713 176.973 176.094 0.277 0.000 1.054 137 V CA -0.179 62.239 62.300 0.197 0.000 1.106 137 V CB 0.863 32.835 31.823 0.248 0.000 0.957 137 V HN 0.438 nan 8.190 nan 0.000 0.486 138 K N 4.427 124.920 120.400 0.155 0.000 2.118 138 K HA 0.353 4.683 4.320 0.017 0.000 0.240 138 K C -0.048 176.582 176.600 0.049 0.000 1.035 138 K CA -0.576 55.765 56.287 0.090 0.000 0.899 138 K CB 0.512 33.002 32.500 -0.017 0.000 1.085 138 K HN 0.627 nan 8.250 nan 0.000 0.498 139 K N 1.394 121.680 120.400 -0.191 0.000 2.219 139 K HA 0.146 4.476 4.320 0.017 0.000 0.258 139 K C -2.382 174.149 176.600 -0.113 0.000 1.008 139 K CA -1.656 54.451 56.287 -0.299 0.000 0.928 139 K CB 0.150 32.433 32.500 -0.363 0.000 0.983 139 K HN 0.271 nan 8.250 nan 0.000 0.484 140 P HA -0.150 nan 4.420 nan 0.000 0.263 140 P C 0.458 177.699 177.300 -0.099 0.000 1.168 140 P CA 1.291 64.371 63.100 -0.034 0.000 0.759 140 P CB 0.292 31.989 31.700 -0.005 0.000 0.782 141 G N 0.987 109.695 108.800 -0.155 0.000 2.176 141 G HA2 -0.193 3.777 3.960 0.017 0.000 0.253 141 G HA3 -0.193 3.777 3.960 0.017 0.000 0.253 141 G C 0.022 174.748 174.900 -0.291 0.000 0.979 141 G CA -0.236 44.707 45.100 -0.262 0.000 0.641 141 G HN 0.516 nan 8.290 nan 0.000 0.530 142 E N -0.559 119.493 120.200 -0.246 0.000 2.204 142 E HA 0.496 4.856 4.350 0.017 0.000 0.276 142 E C -0.288 176.152 176.600 -0.266 0.000 0.974 142 E CA -0.954 55.336 56.400 -0.182 0.000 0.815 142 E CB 0.738 30.375 29.700 -0.104 0.000 1.119 142 E HN 0.317 nan 8.360 nan 0.000 0.393 143 W N 2.181 123.406 121.300 -0.126 0.000 2.238 143 W HA 0.164 4.834 4.660 0.016 0.000 0.321 143 W C 0.833 177.226 176.519 -0.210 0.000 1.293 143 W CA -0.048 57.204 57.345 -0.155 0.000 1.204 143 W CB 0.582 29.974 29.460 -0.113 0.000 1.167 143 W HN 0.202 nan 8.180 nan 0.000 0.553 144 N N 1.851 120.455 118.700 -0.159 0.000 2.432 144 N HA 0.297 5.048 4.740 0.017 0.000 0.292 144 N C -0.929 174.490 175.510 -0.153 0.000 1.193 144 N CA -0.667 52.168 53.050 -0.359 0.000 0.878 144 N CB 2.003 39.820 38.487 -1.116 0.000 1.252 144 N HN 0.503 nan 8.380 nan 0.000 0.520 148 I N 4.503 125.113 120.570 0.067 0.000 2.382 148 I HA 0.371 4.551 4.170 0.017 0.000 0.286 148 I C -0.361 175.757 176.117 0.001 0.000 1.002 148 I CA -0.810 60.506 61.300 0.028 0.000 1.135 148 I CB 1.959 39.969 38.000 0.016 0.000 1.288 148 I HN 0.357 nan 8.210 nan 0.000 0.448 149 K N 5.643 126.017 120.400 -0.043 0.000 2.263 149 K HA 0.517 4.847 4.320 0.017 0.000 0.272 149 K C -1.181 175.290 176.600 -0.216 0.000 1.033 149 K CA -0.509 55.718 56.287 -0.099 0.000 0.884 149 K CB 1.617 34.101 32.500 -0.027 0.000 1.107 149 K HN 0.548 nan 8.250 nan 0.000 0.460 150 C N 3.094 122.120 119.300 -0.458 0.000 2.301 150 C HA 0.454 4.924 4.460 0.017 0.000 0.313 150 C C 0.257 175.079 174.990 -0.281 0.000 1.121 150 C CA -0.749 57.956 59.018 -0.521 0.000 1.507 150 C CB -0.357 26.691 27.740 -1.153 0.000 1.975 150 C HN 0.816 nan 8.230 nan 0.000 0.425 151 A N 3.296 126.079 122.820 -0.060 0.000 2.644 151 A HA 0.674 5.004 4.320 0.017 0.000 0.343 151 A C 0.958 178.595 177.584 0.088 0.000 1.324 151 A CA 0.596 52.640 52.037 0.013 0.000 0.846 151 A CB -0.413 18.602 19.000 0.024 0.000 1.128 151 A HN 1.613 nan 8.150 nan 0.000 0.484 152 G N 1.619 110.450 108.800 0.053 0.000 2.651 152 G HA2 -0.403 3.568 3.960 0.017 0.000 0.315 152 G HA3 -0.403 3.568 3.960 0.017 0.000 0.315 152 G C 0.957 175.868 174.900 0.018 0.000 1.258 152 G CA 0.979 46.075 45.100 -0.006 0.000 1.002 152 G HN 0.709 nan 8.290 nan 0.000 0.551 153 Q N 0.709 120.479 119.800 -0.050 0.000 2.488 153 Q HA 0.008 4.358 4.340 0.017 0.000 0.211 153 Q C 0.296 176.134 176.000 -0.270 0.000 0.967 153 Q CA 0.587 56.297 55.803 -0.156 0.000 0.926 153 Q CB 0.052 28.657 28.738 -0.222 0.000 0.992 153 Q HN 0.632 nan 8.270 nan 0.000 0.506 154 H N 0.077 119.171 119.070 0.041 0.000 2.556 154 H HA 0.325 4.896 4.556 0.026 0.000 0.310 154 H C -0.086 175.234 175.328 -0.012 0.000 1.057 154 H CA -0.043 56.020 56.048 0.024 0.000 1.264 154 H CB 0.711 30.485 29.762 0.020 0.000 1.404 154 H HN 0.068 nan 8.280 nan 0.000 0.462 158 I N 5.455 126.075 120.570 0.083 0.000 2.389 158 I HA 0.620 4.801 4.170 0.017 0.000 0.288 158 I C -0.884 175.301 176.117 0.113 0.000 0.999 158 I CA -0.639 60.721 61.300 0.099 0.000 1.129 158 I CB 1.745 39.812 38.000 0.111 0.000 1.288 158 I HN 0.454 nan 8.210 nan 0.000 0.444 159 L N 7.662 128.960 121.223 0.124 0.000 2.349 159 L HA 0.556 4.906 4.340 0.017 0.000 0.278 159 L C 0.074 177.025 176.870 0.134 0.000 0.996 159 L CA -0.066 54.862 54.840 0.147 0.000 0.825 159 L CB 0.845 43.006 42.059 0.170 0.000 1.243 159 L HN 0.562 nan 8.230 nan 0.000 0.412 160 N N 4.292 123.076 118.700 0.141 0.000 2.716 160 N HA -0.217 4.533 4.740 0.017 0.000 0.250 160 N C 0.972 176.546 175.510 0.108 0.000 1.033 160 N CA 1.352 54.474 53.050 0.119 0.000 0.727 160 N CB -1.240 37.295 38.487 0.080 0.000 0.950 160 N HN 1.263 nan 8.380 nan 0.000 0.541 161 G N -1.706 107.173 108.800 0.132 0.000 2.162 161 G HA2 -0.341 3.629 3.960 0.017 0.000 0.260 161 G HA3 -0.341 3.629 3.960 0.017 0.000 0.260 161 G C -0.142 174.810 174.900 0.087 0.000 0.976 161 G CA 0.737 45.899 45.100 0.103 0.000 0.655 161 G HN 0.393 nan 8.290 nan 0.000 0.533 162 K N 0.358 120.813 120.400 0.091 0.000 2.274 162 K HA 0.367 4.697 4.320 0.017 0.000 0.262 162 K C 0.042 176.692 176.600 0.083 0.000 0.961 162 K CA -0.893 55.442 56.287 0.079 0.000 0.833 162 K CB 1.946 34.491 32.500 0.076 0.000 1.102 162 K HN 0.255 nan 8.250 nan 0.000 0.436 163 K N 2.855 123.300 120.400 0.074 0.000 2.294 163 K HA 0.023 4.354 4.320 0.017 0.000 0.288 163 K C 0.992 177.637 176.600 0.074 0.000 1.072 163 K CA -0.099 56.232 56.287 0.073 0.000 0.960 163 K CB 0.120 32.658 32.500 0.064 0.000 1.043 163 K HN 0.450 nan 8.250 nan 0.000 0.455 164 V N 0.257 120.220 119.914 0.081 0.000 3.125 164 V HA 0.181 4.311 4.120 0.017 0.000 0.249 164 V C 0.245 176.390 176.094 0.085 0.000 1.113 164 V CA 0.388 62.738 62.300 0.083 0.000 1.106 164 V CB 0.541 32.419 31.823 0.092 0.000 0.768 164 V HN 0.564 nan 8.190 nan 0.000 0.468 165 T N 0.619 115.224 114.554 0.084 0.000 2.993 165 T HA 0.633 4.993 4.350 0.017 0.000 0.312 165 T C -0.893 173.856 174.700 0.082 0.000 1.115 165 T CA -0.338 61.815 62.100 0.088 0.000 1.027 165 T CB 2.862 71.781 68.868 0.086 0.000 1.116 165 T HN 0.521 nan 8.240 nan 0.000 0.464 171 K N 0.609 121.155 120.400 0.244 0.000 2.365 171 K HA 0.140 4.470 4.320 0.017 0.000 0.199 171 K C -0.095 176.492 176.600 -0.023 0.000 1.045 171 K CA 0.576 56.901 56.287 0.063 0.000 0.962 171 K CB -0.001 32.448 32.500 -0.083 0.000 0.759 171 K HN 0.494 nan 8.250 nan 0.000 0.469 172 W N 3.040 124.371 121.300 0.051 0.000 1.664 172 W HA 0.034 4.702 4.660 0.013 0.000 0.428 172 W C 0.719 177.270 176.519 0.054 0.000 0.726 172 W CA 0.148 57.527 57.345 0.056 0.000 1.774 172 W CB 0.021 29.542 29.460 0.102 0.000 1.801 172 W HN 0.200 nan 8.180 nan 0.000 0.243 173 T N -2.510 112.097 114.554 0.089 0.000 3.023 173 T HA -0.077 4.283 4.350 0.017 0.000 0.266 173 T C 1.030 175.763 174.700 0.055 0.000 1.093 173 T CA 0.383 62.524 62.100 0.067 0.000 1.129 173 T CB 0.457 69.334 68.868 0.015 0.000 0.899 173 T HN 0.066 nan 8.240 nan 0.000 0.491 174 S N 0.183 115.899 115.700 0.026 0.000 2.489 174 S HA 0.583 5.063 4.470 0.017 0.000 0.291 174 S C 1.279 175.915 174.600 0.060 0.000 1.151 174 S CA -0.435 57.775 58.200 0.016 0.000 1.082 174 S CB 1.091 64.266 63.200 -0.041 0.000 1.019 174 S HN 0.400 nan 8.310 nan 0.000 0.492 175 G N 1.813 110.640 108.800 0.046 0.000 2.920 175 G HA2 0.066 4.036 3.960 0.017 0.000 0.208 175 G HA3 0.066 4.036 3.960 0.017 0.000 0.208 175 G C 1.040 175.912 174.900 -0.047 0.000 1.159 175 G CA 0.732 45.851 45.100 0.032 0.000 0.784 175 G HN 0.848 nan 8.290 nan 0.000 0.535 176 T N -3.548 110.970 114.554 -0.059 0.000 2.964 176 T HA 0.329 4.689 4.350 0.017 0.000 0.249 176 T C 0.618 175.251 174.700 -0.112 0.000 1.000 176 T CA -0.083 61.960 62.100 -0.095 0.000 0.992 176 T CB 0.622 69.449 68.868 -0.067 0.000 1.087 176 T HN 0.092 nan 8.240 nan 0.000 0.489 177 K N 1.285 121.626 120.400 -0.098 0.000 2.443 177 K HA 0.450 4.780 4.320 0.017 0.000 0.252 177 K C -1.235 175.282 176.600 -0.138 0.000 0.933 177 K CA -0.739 55.483 56.287 -0.108 0.000 0.792 177 K CB 1.390 33.833 32.500 -0.094 0.000 1.185 177 K HN 0.010 nan 8.250 nan 0.000 0.425 178 N N 3.190 121.810 118.700 -0.133 0.000 2.515 178 N HA 0.155 4.905 4.740 0.017 0.000 0.279 178 N C -2.005 173.325 175.510 -0.300 0.000 1.164 178 N CA -1.655 51.286 53.050 -0.181 0.000 0.982 178 N CB 1.185 39.684 38.487 0.019 0.000 1.170 178 N HN 0.370 nan 8.380 nan 0.000 0.474 179 P HA -0.152 nan 4.420 nan 0.000 0.217 179 P C 0.555 177.720 177.300 -0.225 0.000 1.148 179 P CA 1.256 64.082 63.100 -0.455 0.000 0.828 179 P CB 0.149 31.419 31.700 -0.717 0.000 0.783 180 D N -1.839 118.479 120.400 -0.138 0.000 2.363 180 D HA 0.038 4.689 4.640 0.017 0.000 0.226 180 D C 1.458 177.724 176.300 -0.057 0.000 1.020 180 D CA 0.809 54.775 54.000 -0.058 0.000 0.892 180 D CB -0.849 39.956 40.800 0.008 0.000 0.900 180 D HN 0.251 nan 8.370 nan 0.000 0.531 181 G N -0.040 108.712 108.800 -0.079 0.000 2.213 181 G HA2 -0.271 3.699 3.960 0.017 0.000 0.236 181 G HA3 -0.271 3.699 3.960 0.017 0.000 0.236 181 G C 0.394 175.260 174.900 -0.058 0.000 0.991 181 G CA 0.340 45.399 45.100 -0.069 0.000 0.629 181 G HN 0.844 nan 8.290 nan 0.000 0.517 182 S N 1.323 116.998 115.700 -0.042 0.000 2.592 182 S HA 0.508 4.988 4.470 0.017 0.000 0.271 182 S C 0.102 174.684 174.600 -0.030 0.000 1.326 182 S CA 0.148 58.330 58.200 -0.030 0.000 1.024 182 S CB 1.480 64.671 63.200 -0.014 0.000 0.921 182 S HN 0.714 nan 8.310 nan 0.000 0.527 183 D N 1.331 121.710 120.400 -0.036 0.000 2.304 183 D HA 0.216 4.867 4.640 0.017 0.000 0.250 183 D C -0.166 176.059 176.300 -0.125 0.000 1.107 183 D CA -0.503 53.450 54.000 -0.079 0.000 0.885 183 D CB 0.596 41.348 40.800 -0.080 0.000 1.192 183 D HN 0.547 nan 8.370 nan 0.000 0.436 184 I N 1.985 122.409 120.570 -0.244 0.000 2.496 184 I HA 0.094 4.275 4.170 0.017 0.000 0.285 184 I C -1.927 173.891 176.117 -0.498 0.000 1.080 184 I CA -1.785 59.233 61.300 -0.470 0.000 1.404 184 I CB 0.643 38.352 38.000 -0.485 0.000 1.403 184 I HN 0.144 nan 8.210 nan 0.000 0.539 185 P HA -0.066 nan 4.420 nan 0.000 0.265 185 P C 0.690 177.525 177.300 -0.775 0.000 1.187 185 P CA 0.240 62.747 63.100 -0.987 0.000 0.766 185 P CB 0.661 31.202 31.700 -1.932 0.000 0.820 186 S N 2.375 117.802 115.700 -0.455 0.000 2.419 186 S HA -0.158 4.322 4.470 0.017 0.000 0.235 186 S C 1.195 175.757 174.600 -0.064 0.000 1.019 186 S CA 1.276 59.380 58.200 -0.161 0.000 0.982 186 S CB -0.736 62.465 63.200 0.002 0.000 0.789 186 S HN 0.663 nan 8.310 nan 0.000 0.490 187 W N 0.836 122.118 121.300 -0.029 0.000 3.077 187 W HA 0.409 5.083 4.660 0.024 0.000 0.245 187 W C 0.034 176.549 176.519 -0.007 0.000 1.316 187 W CA -0.265 57.063 57.345 -0.028 0.000 1.537 187 W CB -0.461 28.971 29.460 -0.047 0.000 1.131 187 W HN 0.099 nan 8.180 nan 0.000 0.695 188 L N 3.163 124.270 121.223 -0.194 0.000 2.784 188 L HA 0.302 4.652 4.340 0.017 0.000 0.241 188 L C -1.414 175.443 176.870 -0.021 0.000 1.352 188 L CA -1.442 53.366 54.840 -0.053 0.000 0.911 188 L CB 0.571 42.553 42.059 -0.128 0.000 1.227 188 L HN -0.242 nan 8.230 nan 0.000 0.501 189 P HA -0.041 nan 4.420 nan 0.000 0.236 189 P C 0.091 177.436 177.300 0.075 0.000 1.177 189 P CA 0.452 63.565 63.100 0.021 0.000 0.773 189 P CB 0.299 32.014 31.700 0.025 0.000 0.878 190 K N 1.781 122.263 120.400 0.138 0.000 2.312 190 K HA 0.298 4.628 4.320 0.017 0.000 0.287 190 K C -2.413 174.336 176.600 0.249 0.000 1.062 190 K CA -2.031 54.356 56.287 0.166 0.000 0.934 190 K CB 0.038 32.638 32.500 0.166 0.000 1.027 190 K HN 0.029 nan 8.250 nan 0.000 0.478 191 P HA -0.070 nan 4.420 nan 0.000 0.263 191 P C 0.185 177.707 177.300 0.370 0.000 1.195 191 P CA 0.049 63.296 63.100 0.245 0.000 0.762 191 P CB 0.209 32.006 31.700 0.161 0.000 0.799 192 F N 2.650 122.677 119.950 0.129 0.000 2.333 192 F HA -0.111 4.417 4.527 0.001 0.000 0.300 192 F C 2.287 178.122 175.800 0.057 0.000 1.083 192 F CA 0.967 58.977 58.000 0.016 0.000 1.395 192 F CB -1.536 37.346 39.000 -0.198 0.000 1.056 192 F HN 0.326 nan 8.300 nan 0.000 0.529 193 A N -0.465 122.538 122.820 0.306 0.000 2.070 193 A HA -0.180 4.150 4.320 0.017 0.000 0.220 193 A C 2.041 179.682 177.584 0.094 0.000 1.159 193 A CA 1.678 53.823 52.037 0.180 0.000 0.656 193 A CB -0.577 18.522 19.000 0.165 0.000 0.800 193 A HN 0.439 nan 8.150 nan 0.000 0.453 194 E N -1.414 118.844 120.200 0.096 0.000 2.460 194 E HA 0.164 4.525 4.350 0.017 0.000 0.200 194 E C -0.584 176.022 176.600 0.009 0.000 1.011 194 E CA -0.526 55.903 56.400 0.048 0.000 0.912 194 E CB 0.152 29.889 29.700 0.062 0.000 0.953 194 E HN 0.374 nan 8.360 nan 0.000 0.494 195 L N 2.488 123.707 121.223 -0.006 0.000 2.455 195 L HA 0.118 4.469 4.340 0.017 0.000 0.272 195 L C -2.189 174.602 176.870 -0.132 0.000 1.174 195 L CA -1.656 53.136 54.840 -0.081 0.000 0.869 195 L CB 0.085 42.023 42.059 -0.202 0.000 1.130 195 L HN -0.155 nan 8.230 nan 0.000 0.474 196 P HA 0.079 nan 4.420 nan 0.000 0.268 196 P C -0.186 176.874 177.300 -0.401 0.000 1.208 196 P CA -0.007 62.971 63.100 -0.203 0.000 0.777 196 P CB 0.330 31.942 31.700 -0.146 0.000 0.875 197 T N -1.322 112.893 114.554 -0.566 0.000 3.275 197 T HA 0.374 4.735 4.350 0.017 0.000 0.265 197 T C -0.104 173.982 174.700 -1.025 0.000 0.978 197 T CA -0.514 60.847 62.100 -1.231 0.000 0.923 197 T CB -0.450 67.971 68.868 -0.746 0.000 1.126 197 T HN 0.374 nan 8.240 nan 0.000 0.538 198 K N -0.184 119.881 120.400 -0.558 0.000 2.543 198 K HA 0.650 4.980 4.320 0.017 0.000 0.255 198 K C -0.604 175.954 176.600 -0.071 0.000 0.934 198 K CA -0.517 55.667 56.287 -0.172 0.000 0.810 198 K CB 1.563 33.974 32.500 -0.148 0.000 1.315 198 K HN 0.353 nan 8.250 nan 0.000 0.433 199 G N 1.953 110.768 108.800 0.025 0.000 2.323 199 G HA2 0.223 4.194 3.960 0.017 0.000 0.291 199 G HA3 0.223 4.194 3.960 0.017 0.000 0.291 199 G C -1.673 173.174 174.900 -0.089 0.000 1.278 199 G CA -1.025 44.001 45.100 -0.123 0.000 0.860 199 G HN 0.317 nan 8.290 nan 0.000 0.504 200 F N 0.207 120.230 119.950 0.122 0.000 2.406 200 F HA 0.642 5.179 4.527 0.017 0.000 0.327 200 F C 1.067 177.030 175.800 0.271 0.000 1.153 200 F CA -0.121 57.985 58.000 0.176 0.000 1.218 200 F CB 0.844 39.888 39.000 0.072 0.000 1.215 200 F HN 0.148 nan 8.300 nan 0.000 0.570 201 I N 1.001 121.843 120.570 0.453 0.000 2.412 201 I HA 0.653 4.834 4.170 0.017 0.000 0.296 201 I C 0.309 176.595 176.117 0.281 0.000 0.987 201 I CA -0.314 61.133 61.300 0.245 0.000 1.180 201 I CB 1.521 39.465 38.000 -0.094 0.000 1.340 201 I HN 0.688 nan 8.210 nan 0.000 0.455 202 G N 5.773 114.559 108.800 -0.023 0.000 2.694 202 G HA2 0.774 4.745 3.960 0.017 0.000 0.290 202 G HA3 0.774 4.745 3.960 0.017 0.000 0.290 202 G C -1.470 173.036 174.900 -0.656 0.000 1.386 202 G CA -0.627 44.096 45.100 -0.629 0.000 0.872 202 G HN 0.395 nan 8.290 nan 0.000 0.475 203 L N 0.103 120.842 121.223 -0.808 0.000 2.333 203 L HA 0.445 4.795 4.340 0.017 0.000 0.269 203 L C 1.323 177.896 176.870 -0.494 0.000 1.010 203 L CA -0.792 53.669 54.840 -0.632 0.000 0.818 203 L CB 2.418 43.997 42.059 -0.800 0.000 1.306 203 L HN 0.657 nan 8.230 nan 0.000 0.430 204 Q N 1.276 120.986 119.800 -0.150 0.000 1.984 204 Q HA 0.225 4.575 4.340 0.017 0.000 0.196 204 Q C 0.597 176.749 176.000 0.254 0.000 0.975 204 Q CA 0.973 56.759 55.803 -0.029 0.000 0.827 204 Q CB 0.173 28.938 28.738 0.044 0.000 0.894 204 Q HN 0.910 nan 8.270 nan 0.000 0.438 205 G N 0.861 109.841 108.800 0.300 0.000 2.555 205 G HA2 -0.191 3.780 3.960 0.017 0.000 0.686 205 G HA3 -0.191 3.780 3.960 0.017 0.000 0.686 205 G C -1.370 173.501 174.900 -0.048 0.000 1.275 205 G CA -0.499 44.593 45.100 -0.013 0.000 0.871 205 G HN 0.160 nan 8.290 nan 0.000 0.603 206 K N 0.261 120.550 120.400 -0.184 0.000 2.248 206 K HA 0.451 4.781 4.320 0.017 0.000 0.281 206 K C 1.338 177.886 176.600 -0.086 0.000 1.054 206 K CA -0.240 55.936 56.287 -0.185 0.000 0.903 206 K CB 0.223 32.555 32.500 -0.280 0.000 1.077 206 K HN 0.858 nan 8.250 nan 0.000 0.474 207 H N 2.273 121.299 119.070 -0.073 0.000 2.750 207 H HA 0.254 4.821 4.556 0.018 0.000 0.263 207 H C 0.314 175.618 175.328 -0.040 0.000 0.964 207 H CA 0.126 56.147 56.048 -0.045 0.000 1.205 207 H CB 0.970 30.716 29.762 -0.027 0.000 1.454 207 H HN 0.647 nan 8.280 nan 0.000 0.503 208 G N 0.454 108.984 108.800 -0.450 0.000 2.793 208 G HA2 0.074 4.044 3.960 0.017 0.000 0.248 208 G HA3 0.074 4.044 3.960 0.017 0.000 0.248 208 G C -0.633 174.121 174.900 -0.243 0.000 1.198 208 G CA -0.108 44.836 45.100 -0.260 0.000 0.865 208 G HN 0.056 nan 8.290 nan 0.000 0.534 209 D N 0.455 120.753 120.400 -0.170 0.000 2.323 209 D HA 0.155 4.805 4.640 0.017 0.000 0.209 209 D C 1.009 177.217 176.300 -0.152 0.000 0.973 209 D CA 0.584 54.505 54.000 -0.131 0.000 0.874 209 D CB 0.234 40.990 40.800 -0.073 0.000 0.930 209 D HN 0.128 nan 8.370 nan 0.000 0.521 210 S N 0.925 116.514 115.700 -0.186 0.000 2.474 210 S HA 0.277 4.757 4.470 0.017 0.000 0.276 210 S C 0.600 175.033 174.600 -0.279 0.000 1.227 210 S CA -0.457 57.639 58.200 -0.172 0.000 1.050 210 S CB 0.981 64.114 63.200 -0.112 0.000 0.939 210 S HN 0.081 nan 8.310 nan 0.000 0.490 211 L N 3.420 124.430 121.223 -0.355 0.000 2.454 211 L HA 0.648 4.998 4.340 0.017 0.000 0.256 211 L C 0.025 176.464 176.870 -0.717 0.000 1.136 211 L CA -0.682 53.761 54.840 -0.662 0.000 0.804 211 L CB 0.578 42.020 42.059 -1.028 0.000 1.181 211 L HN 0.548 nan 8.230 nan 0.000 0.469 212 I N -0.405 119.630 120.570 -0.892 0.000 2.722 212 I HA 0.402 4.583 4.170 0.017 0.000 0.295 212 I C -1.708 173.889 176.117 -0.867 0.000 1.161 212 I CA -0.353 60.530 61.300 -0.696 0.000 1.032 212 I CB 2.279 40.001 38.000 -0.464 0.000 1.244 212 I HN 0.462 nan 8.210 nan 0.000 0.421 213 W N 6.607 127.632 121.300 -0.459 0.000 2.702 213 W HA 0.477 5.147 4.660 0.017 0.000 0.331 213 W C -1.456 174.901 176.519 -0.269 0.000 1.049 213 W CA -0.549 56.642 57.345 -0.257 0.000 1.230 213 W CB 1.795 31.180 29.460 -0.125 0.000 1.408 213 W HN 0.234 nan 8.180 nan 0.000 0.492 214 F N 1.716 121.995 119.950 0.550 0.000 2.561 214 F HA 0.696 5.233 4.527 0.017 0.000 0.321 214 F C 0.388 176.459 175.800 0.453 0.000 1.065 214 F CA -1.088 57.221 58.000 0.515 0.000 0.934 214 F CB 2.007 41.209 39.000 0.337 0.000 1.215 214 F HN 0.246 nan 8.300 nan 0.000 0.471 215 R N -0.077 120.737 120.500 0.524 0.000 2.728 215 R HA 0.438 4.788 4.340 0.017 0.000 0.274 215 R C -1.152 175.204 176.300 0.093 0.000 1.030 215 R CA -1.028 55.191 56.100 0.199 0.000 0.876 215 R CB 0.801 31.065 30.300 -0.060 0.000 1.259 215 R HN 0.557 nan 8.270 nan 0.000 0.468 216 N N 0.328 119.026 118.700 -0.004 0.000 2.714 216 N HA -0.166 4.585 4.740 0.017 0.000 0.252 216 N C -0.814 174.663 175.510 -0.055 0.000 1.014 216 N CA 1.208 54.224 53.050 -0.057 0.000 0.735 216 N CB -1.116 37.314 38.487 -0.095 0.000 0.924 216 N HN 0.525 nan 8.380 nan 0.000 0.540 217 I N 0.740 121.279 120.570 -0.052 0.000 2.363 217 I HA 0.103 4.284 4.170 0.017 0.000 0.292 217 I C 0.874 176.877 176.117 -0.189 0.000 1.075 217 I CA 0.070 61.290 61.300 -0.132 0.000 1.333 217 I CB 0.444 38.318 38.000 -0.209 0.000 1.415 217 I HN 0.084 nan 8.210 nan 0.000 0.502 218 K N 6.893 127.196 120.400 -0.163 0.000 2.509 218 K HA 0.808 5.138 4.320 0.017 0.000 0.266 218 K C -1.384 175.277 176.600 0.101 0.000 0.987 218 K CA -0.958 55.288 56.287 -0.069 0.000 0.868 218 K CB 2.999 35.442 32.500 -0.095 0.000 1.421 218 K HN 0.523 nan 8.250 nan 0.000 0.444 219 I N 0.772 121.488 120.570 0.244 0.000 2.802 219 I HA 0.520 4.700 4.170 0.017 0.000 0.298 219 I C -1.734 174.495 176.117 0.188 0.000 1.176 219 I CA -0.769 60.645 61.300 0.190 0.000 1.025 219 I CB 2.125 39.960 38.000 -0.276 0.000 1.243 219 I HN 0.924 nan 8.210 nan 0.000 0.424 220 R N 3.449 123.924 120.500 -0.042 0.000 2.764 220 R HA 0.609 4.959 4.340 0.017 0.000 0.270 220 R C -1.564 174.679 176.300 -0.095 0.000 1.014 220 R CA -0.816 55.155 56.100 -0.215 0.000 0.904 220 R CB 1.451 31.354 30.300 -0.661 0.000 1.236 220 R HN 0.455 nan 8.270 nan 0.000 0.466 221 S N 1.219 116.887 115.700 -0.054 0.000 2.592 221 S HA 0.285 4.766 4.470 0.017 0.000 0.271 221 S C 0.536 175.112 174.600 -0.040 0.000 1.326 221 S CA -0.706 57.508 58.200 0.023 0.000 1.024 221 S CB 0.428 63.647 63.200 0.031 0.000 0.921 221 S HN 0.330 nan 8.310 nan 0.000 0.527 222 L N 0.000 121.223 121.223 0.001 0.000 2.949 222 L HA 0.000 4.350 4.340 0.017 0.000 0.249 222 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 222 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502