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 2wpl_1_S DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVEVKITV DATA SEQUENCE AXXGEHNIEE TEHTEQKRNV IRIIPHHNFN AATYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD YTNIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT ITNNMFcAFH EGRDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.029 176.094 -0.108 0.000 1.182 16 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 16 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 17 V N 3.402 123.275 119.914 -0.069 0.000 2.439 17 V HA 0.719 4.853 4.120 0.023 0.000 0.282 17 V C 1.284 177.329 176.094 -0.082 0.000 1.039 17 V CA 0.876 63.120 62.300 -0.094 0.000 0.913 17 V CB 1.072 32.895 31.823 0.000 0.000 0.983 17 V HN 1.614 nan 8.190 nan 0.000 0.460 18 G N 3.541 112.266 108.800 -0.125 0.000 2.160 18 G HA2 -0.148 3.826 3.960 0.023 0.000 0.251 18 G HA3 -0.148 3.826 3.960 0.023 0.000 0.251 18 G C 0.462 175.285 174.900 -0.128 0.000 1.008 18 G CA 0.241 45.279 45.100 -0.103 0.000 0.724 18 G HN 1.289 nan 8.290 nan 0.000 0.514 19 G N -1.123 107.581 108.800 -0.160 0.000 2.736 19 G HA2 0.732 4.705 3.960 0.023 0.000 0.229 19 G HA3 0.732 4.705 3.960 0.023 0.000 0.229 19 G C -0.243 174.502 174.900 -0.258 0.000 1.380 19 G CA -0.149 44.820 45.100 -0.219 0.000 1.040 19 G HN 0.461 nan 8.290 nan 0.000 0.568 20 E N -0.786 119.173 120.200 -0.401 0.000 2.410 20 E HA 0.309 4.673 4.350 0.023 0.000 0.269 20 E C -1.502 174.998 176.600 -0.167 0.000 0.937 20 E CA -0.831 55.389 56.400 -0.300 0.000 0.793 20 E CB 1.803 31.289 29.700 -0.357 0.000 1.314 20 E HN 0.243 nan 8.360 nan 0.000 0.447 21 D N 1.040 121.441 120.400 0.001 0.000 2.389 21 D HA 0.285 4.939 4.640 0.023 0.000 0.247 21 D C -0.317 176.186 176.300 0.339 0.000 1.128 21 D CA 0.038 54.101 54.000 0.105 0.000 0.884 21 D CB 1.107 41.963 40.800 0.093 0.000 1.194 21 D HN 0.465 nan 8.370 nan 0.000 0.441 22 A N 3.063 126.116 122.820 0.388 0.000 2.327 22 A HA 0.299 4.633 4.320 0.023 0.000 0.255 22 A C 0.485 178.276 177.584 0.346 0.000 1.099 22 A CA -0.215 52.092 52.037 0.451 0.000 0.801 22 A CB 0.506 19.755 19.000 0.415 0.000 1.062 22 A HN 0.474 nan 8.150 nan 0.000 0.496 23 K N 0.361 120.837 120.400 0.128 0.000 2.123 23 K HA 0.450 4.784 4.320 0.023 0.000 0.248 23 K C -2.714 173.786 176.600 -0.167 0.000 0.969 23 K CA -1.798 54.496 56.287 0.012 0.000 0.882 23 K CB 0.980 33.435 32.500 -0.075 0.000 1.080 23 K HN 0.354 nan 8.250 nan 0.000 0.441 24 P HA -0.048 nan 4.420 nan 0.000 0.264 24 P C 0.296 177.496 177.300 -0.167 0.000 1.193 24 P CA 0.926 63.776 63.100 -0.417 0.000 0.763 24 P CB 0.428 31.943 31.700 -0.309 0.000 0.810 25 G N 2.503 111.251 108.800 -0.087 0.000 2.155 25 G HA2 -0.355 3.619 3.960 0.023 0.000 0.257 25 G HA3 -0.355 3.619 3.960 0.023 0.000 0.257 25 G C 1.023 175.666 174.900 -0.429 0.000 0.983 25 G CA 0.515 45.457 45.100 -0.264 0.000 0.676 25 G HN 0.584 nan 8.290 nan 0.000 0.528 26 Q N -1.122 118.390 119.800 -0.480 0.000 2.172 26 Q HA 0.220 4.573 4.340 0.023 0.000 0.200 26 Q C 0.383 175.555 176.000 -1.380 0.000 0.964 26 Q CA 0.791 56.075 55.803 -0.865 0.000 0.855 26 Q CB 0.051 28.233 28.738 -0.927 0.000 0.918 26 Q HN 0.605 nan 8.270 nan 0.000 0.444 27 F N 0.475 120.021 119.950 -0.672 0.000 2.584 27 F HA 0.323 4.864 4.527 0.023 0.000 0.328 27 F C -1.851 173.263 175.800 -1.143 0.000 1.407 27 F CA -1.862 55.415 58.000 -1.204 0.000 1.145 27 F CB 1.530 40.095 39.000 -0.726 0.000 1.440 27 F HN 0.050 nan 8.300 nan 0.000 0.580 28 P HA -0.147 nan 4.420 nan 0.000 0.231 28 P C 0.744 177.948 177.300 -0.160 0.000 1.158 28 P CA 1.188 64.050 63.100 -0.397 0.000 0.763 28 P CB -0.175 31.363 31.700 -0.269 0.000 0.805 29 W N -0.562 120.798 121.300 0.099 0.000 2.942 29 W HA 0.354 5.027 4.660 0.021 0.000 0.263 29 W C 0.771 177.366 176.519 0.127 0.000 1.296 29 W CA -0.471 56.931 57.345 0.095 0.000 1.504 29 W CB -1.388 28.115 29.460 0.072 0.000 1.096 29 W HN -0.147 nan 8.180 nan 0.000 0.639 30 Q N 2.949 122.788 119.800 0.064 0.000 2.313 30 Q HA 0.334 4.688 4.340 0.023 0.000 0.266 30 Q C -0.222 175.920 176.000 0.238 0.000 0.989 30 Q CA -0.128 55.778 55.803 0.172 0.000 0.890 30 Q CB 1.091 29.859 28.738 0.051 0.000 1.200 30 Q HN 0.231 nan 8.270 nan 0.000 0.396 31 V N 1.622 121.687 119.914 0.253 0.000 3.074 31 V HA 0.852 4.985 4.120 0.023 0.000 0.314 31 V C -1.062 175.161 176.094 0.214 0.000 1.117 31 V CA -1.051 61.370 62.300 0.201 0.000 1.014 31 V CB 1.857 33.745 31.823 0.108 0.000 1.057 31 V HN 0.600 nan 8.190 nan 0.000 0.438 32 V N 3.180 123.107 119.914 0.022 0.000 2.715 32 V HA 0.651 4.784 4.120 0.023 0.000 0.310 32 V C -0.573 175.425 176.094 -0.160 0.000 1.054 32 V CA -0.709 61.526 62.300 -0.108 0.000 0.928 32 V CB 1.735 33.241 31.823 -0.529 0.000 1.007 32 V HN 0.880 nan 8.190 nan 0.000 0.437 33 L N 5.938 127.012 121.223 -0.248 0.000 2.317 33 L HA 0.669 5.022 4.340 0.023 0.000 0.281 33 L C -0.536 176.232 176.870 -0.170 0.000 1.024 33 L CA -0.667 54.003 54.840 -0.283 0.000 0.810 33 L CB 1.702 43.410 42.059 -0.586 0.000 1.240 33 L HN 0.579 nan 8.230 nan 0.000 0.427 34 N N 1.507 120.259 118.700 0.087 0.000 2.238 34 N HA 0.763 5.517 4.740 0.023 0.000 0.302 34 N C -0.102 175.592 175.510 0.307 0.000 1.072 34 N CA -0.282 52.901 53.050 0.222 0.000 0.792 34 N CB 2.702 41.224 38.487 0.058 0.000 1.425 34 N HN 0.839 nan 8.380 nan 0.000 0.478 35 G N 0.155 109.094 108.800 0.232 0.000 3.008 35 G HA2 0.167 4.141 3.960 0.023 0.000 0.148 35 G HA3 0.167 4.141 3.960 0.023 0.000 0.148 35 G C -0.618 174.244 174.900 -0.063 0.000 1.184 35 G CA -0.336 44.784 45.100 0.034 0.000 1.087 35 G HN 0.489 nan 8.290 nan 0.000 0.602 39 D N 2.945 123.394 120.400 0.082 0.000 2.345 39 D HA 0.594 5.248 4.640 0.023 0.000 0.247 39 D C 0.793 177.167 176.300 0.123 0.000 1.108 39 D CA 1.127 55.181 54.000 0.089 0.000 0.894 39 D CB 1.392 42.205 40.800 0.022 0.000 1.203 39 D HN 1.485 nan 8.370 nan 0.000 0.430 40 A N 3.204 126.066 122.820 0.070 0.000 2.511 40 A HA -0.234 4.099 4.320 0.023 0.000 0.297 40 A C 0.835 178.472 177.584 0.088 0.000 1.476 40 A CA 1.386 53.417 52.037 -0.010 0.000 0.757 40 A CB -2.283 16.666 19.000 -0.086 0.000 1.072 40 A HN 0.648 nan 8.150 nan 0.000 0.413 41 F N -2.454 117.502 119.950 0.009 0.000 2.664 41 F HA 0.518 5.062 4.527 0.028 0.000 0.296 41 F C 0.763 176.590 175.800 0.044 0.000 1.125 41 F CA -0.183 57.835 58.000 0.030 0.000 1.444 41 F CB -0.209 38.803 39.000 0.021 0.000 1.114 41 F HN 0.385 nan 8.300 nan 0.000 0.576 42 c N -0.196 118.078 118.600 -0.543 0.000 3.306 42 c HA 0.763 5.347 4.570 0.023 0.000 0.335 42 c C 0.593 174.528 174.090 -0.259 0.000 1.382 42 c CA -0.550 55.542 56.329 -0.395 0.000 1.254 42 c CB 1.209 43.362 42.510 -0.595 0.000 1.555 42 c HN 0.628 nan 8.230 nan 0.000 0.463 43 G N -0.428 108.309 108.800 -0.105 0.000 2.820 43 G HA2 0.862 4.835 3.960 0.023 0.000 0.291 43 G HA3 0.862 4.835 3.960 0.023 0.000 0.291 43 G C -0.460 174.435 174.900 -0.008 0.000 1.323 43 G CA 0.089 45.200 45.100 0.018 0.000 1.055 43 G HN 1.450 nan 8.290 nan 0.000 0.520 44 G N -1.805 107.040 108.800 0.075 0.000 2.559 44 G HA2 0.541 4.515 3.960 0.023 0.000 0.291 44 G HA3 0.541 4.515 3.960 0.023 0.000 0.291 44 G C -1.431 173.565 174.900 0.161 0.000 1.424 44 G CA -0.240 44.912 45.100 0.087 0.000 0.786 44 G HN 0.873 nan 8.290 nan 0.000 0.485 45 S N -0.696 115.110 115.700 0.177 0.000 2.536 45 S HA 0.554 5.037 4.470 0.023 0.000 0.287 45 S C -0.246 174.479 174.600 0.208 0.000 1.101 45 S CA -0.480 57.864 58.200 0.240 0.000 0.950 45 S CB 1.500 64.840 63.200 0.233 0.000 1.056 45 S HN 0.555 nan 8.310 nan 0.000 0.481 46 I N 2.919 123.631 120.570 0.237 0.000 2.452 46 I HA 0.091 4.275 4.170 0.023 0.000 0.287 46 I C 0.956 177.173 176.117 0.168 0.000 1.079 46 I CA -0.093 61.323 61.300 0.194 0.000 1.387 46 I CB 0.758 38.874 38.000 0.194 0.000 1.404 46 I HN 0.454 nan 8.210 nan 0.000 0.522 47 V N 5.863 125.876 119.914 0.164 0.000 2.426 47 V HA -0.022 4.111 4.120 0.023 0.000 0.242 47 V C 0.382 176.549 176.094 0.122 0.000 1.036 47 V CA 1.298 63.676 62.300 0.129 0.000 1.044 47 V CB -0.648 31.256 31.823 0.135 0.000 0.688 47 V HN 1.019 nan 8.190 nan 0.000 0.462 48 N N -1.682 117.119 118.700 0.167 0.000 3.364 48 N HA 0.156 4.909 4.740 0.023 0.000 0.294 48 N C 0.006 175.601 175.510 0.141 0.000 1.562 48 N CA -0.537 52.600 53.050 0.144 0.000 0.862 48 N CB 0.443 39.018 38.487 0.147 0.000 1.691 48 N HN -0.147 nan 8.380 nan 0.000 0.572 49 E N -0.509 119.756 120.200 0.108 0.000 2.333 49 E HA -0.019 4.345 4.350 0.023 0.000 0.198 49 E C 0.468 177.092 176.600 0.040 0.000 1.007 49 E CA 1.110 57.552 56.400 0.071 0.000 0.845 49 E CB -0.001 29.731 29.700 0.053 0.000 0.766 49 E HN 0.379 nan 8.360 nan 0.000 0.507 50 K N -1.245 119.191 120.400 0.059 0.000 2.402 50 K HA 0.133 4.466 4.320 0.023 0.000 0.203 50 K C -0.688 175.700 176.600 -0.353 0.000 1.077 50 K CA 0.066 56.274 56.287 -0.132 0.000 1.051 50 K CB 0.665 33.076 32.500 -0.149 0.000 0.907 50 K HN 0.075 nan 8.250 nan 0.000 0.554 51 W N 0.976 122.282 121.300 0.009 0.000 2.883 51 W HA 0.445 5.116 4.660 0.019 0.000 0.335 51 W C -0.418 176.113 176.519 0.021 0.000 1.083 51 W CA -0.664 56.683 57.345 0.004 0.000 1.233 51 W CB 1.100 30.550 29.460 -0.018 0.000 1.412 51 W HN -0.289 nan 8.180 nan 0.000 0.490 52 I N 3.505 124.234 120.570 0.265 0.000 2.474 52 I HA 0.430 4.614 4.170 0.023 0.000 0.294 52 I C -0.535 175.705 176.117 0.206 0.000 1.005 52 I CA -1.199 60.214 61.300 0.189 0.000 1.113 52 I CB 1.310 39.376 38.000 0.109 0.000 1.289 52 I HN 0.149 nan 8.210 nan 0.000 0.436 53 V N 5.770 125.787 119.914 0.171 0.000 2.483 53 V HA 0.766 4.900 4.120 0.023 0.000 0.295 53 V C -0.127 176.041 176.094 0.124 0.000 1.035 53 V CA 0.245 62.642 62.300 0.161 0.000 0.896 53 V CB 1.938 33.860 31.823 0.164 0.000 0.986 53 V HN 1.031 nan 8.190 nan 0.000 0.447 54 T N 4.235 118.847 114.554 0.096 0.000 2.618 54 T HA 0.753 5.117 4.350 0.023 0.000 0.293 54 T C -0.770 173.916 174.700 -0.023 0.000 1.093 54 T CA 0.099 62.215 62.100 0.027 0.000 1.061 54 T CB 1.469 70.328 68.868 -0.015 0.000 1.498 54 T HN 1.280 nan 8.240 nan 0.000 0.494 55 A N 0.422 123.170 122.820 -0.120 0.000 2.310 55 A HA 0.743 5.076 4.320 0.023 0.000 0.299 55 A C 1.400 178.805 177.584 -0.298 0.000 1.147 55 A CA 0.205 52.116 52.037 -0.210 0.000 0.818 55 A CB 0.463 19.271 19.000 -0.321 0.000 1.096 55 A HN 1.198 nan 8.150 nan 0.000 0.495 56 A N 1.111 123.667 122.820 -0.441 0.000 2.019 56 A HA -0.146 4.187 4.320 0.023 0.000 0.219 56 A C 1.734 178.956 177.584 -0.603 0.000 1.164 56 A CA 1.723 53.350 52.037 -0.682 0.000 0.644 56 A CB -0.961 17.201 19.000 -1.396 0.000 0.805 56 A HN 1.082 nan 8.150 nan 0.000 0.449 57 H N -2.205 116.611 119.070 -0.423 0.000 2.546 57 H HA -0.024 4.544 4.556 0.020 0.000 0.277 57 H C 1.489 176.866 175.328 0.082 0.000 1.004 57 H CA 1.220 57.269 56.048 0.001 0.000 1.231 57 H CB -0.484 29.389 29.762 0.185 0.000 1.382 57 H HN 0.422 nan 8.280 nan 0.000 0.580 58 c N 1.339 119.816 118.600 -0.205 0.000 2.514 58 c HA 0.091 4.675 4.570 0.023 0.000 0.271 58 c C 1.896 176.143 174.090 0.263 0.000 1.399 58 c CA 0.478 56.849 56.329 0.069 0.000 1.765 58 c CB -0.355 42.113 42.510 -0.071 0.000 1.893 58 c HN 0.660 nan 8.230 nan 0.000 0.531 59 V N -2.181 117.803 119.914 0.116 0.000 2.872 59 V HA 0.354 4.487 4.120 0.023 0.000 0.367 59 V C 0.955 177.110 176.094 0.102 0.000 1.343 59 V CA 0.203 62.581 62.300 0.129 0.000 1.219 59 V CB -0.207 31.683 31.823 0.112 0.000 1.308 59 V HN 0.115 nan 8.190 nan 0.000 0.610 60 E N 2.130 122.404 120.200 0.123 0.000 2.333 60 E HA 0.026 4.390 4.350 0.023 0.000 0.198 60 E C 0.808 177.471 176.600 0.106 0.000 1.007 60 E CA 1.377 57.867 56.400 0.150 0.000 0.845 60 E CB -0.290 29.531 29.700 0.202 0.000 0.766 60 E HN 1.820 nan 8.360 nan 0.000 0.507 61 V N -2.705 117.205 119.914 -0.007 0.000 3.620 61 V HA -0.260 3.874 4.120 0.023 0.000 0.517 61 V C -0.069 176.023 176.094 -0.003 0.000 0.682 61 V CA 0.562 62.849 62.300 -0.022 0.000 2.072 61 V CB -0.971 30.812 31.823 -0.067 0.000 2.489 61 V HN 0.341 nan 8.190 nan 0.000 0.513 62 K N 2.908 123.305 120.400 -0.005 0.000 2.276 62 K HA 0.710 5.043 4.320 0.023 0.000 0.283 62 K C -0.383 176.238 176.600 0.034 0.000 1.044 62 K CA -0.577 55.717 56.287 0.011 0.000 0.944 62 K CB 0.714 33.215 32.500 0.002 0.000 1.012 62 K HN 0.668 nan 8.250 nan 0.000 0.472 63 I N 3.221 123.825 120.570 0.057 0.000 2.474 63 I HA 0.232 4.416 4.170 0.023 0.000 0.294 63 I C 0.115 176.269 176.117 0.062 0.000 1.005 63 I CA -0.713 60.650 61.300 0.106 0.000 1.113 63 I CB 2.317 40.407 38.000 0.150 0.000 1.289 63 I HN 0.708 nan 8.210 nan 0.000 0.436 64 T N 4.265 118.860 114.554 0.068 0.000 2.768 64 T HA 0.745 5.109 4.350 0.023 0.000 0.268 64 T C -0.978 173.725 174.700 0.005 0.000 0.969 64 T CA -0.494 61.620 62.100 0.023 0.000 1.008 64 T CB 2.243 71.118 68.868 0.012 0.000 1.371 64 T HN 0.317 nan 8.240 nan 0.000 0.587 65 V N 0.557 120.436 119.914 -0.058 0.000 2.818 65 V HA 0.584 4.717 4.120 0.023 0.000 0.283 65 V C -0.326 175.752 176.094 -0.028 0.000 1.366 65 V CA -1.150 61.112 62.300 -0.064 0.000 0.934 65 V CB 0.988 32.735 31.823 -0.127 0.000 1.100 65 V HN 1.128 nan 8.190 nan 0.000 0.447 70 E N 0.311 120.601 120.200 0.150 0.000 2.319 70 E HA 0.633 4.997 4.350 0.023 0.000 0.268 70 E C 0.650 177.511 176.600 0.435 0.000 1.050 70 E CA -0.600 55.878 56.400 0.130 0.000 0.878 70 E CB 0.869 30.483 29.700 -0.143 0.000 1.066 70 E HN 0.249 nan 8.360 nan 0.000 0.406 71 H N 2.708 121.942 119.070 0.273 0.000 1.785 71 H HA 0.189 4.759 4.556 0.023 0.000 0.156 71 H C -0.516 175.057 175.328 0.408 0.000 1.015 71 H CA -0.237 56.030 56.048 0.365 0.000 1.056 71 H CB 0.726 30.589 29.762 0.168 0.000 0.903 71 H HN 0.455 nan 8.280 nan 0.000 0.313 72 N N 1.547 120.320 118.700 0.121 0.000 2.479 72 N HA 0.113 4.867 4.740 0.023 0.000 0.261 72 N C 0.546 176.050 175.510 -0.011 0.000 0.979 72 N CA -0.182 52.891 53.050 0.038 0.000 0.930 72 N CB 1.187 39.689 38.487 0.024 0.000 1.172 72 N HN 0.249 nan 8.380 nan 0.000 0.499 73 I N 2.850 123.374 120.570 -0.076 0.000 2.623 73 I HA -0.234 3.950 4.170 0.023 0.000 0.261 73 I C 1.855 177.911 176.117 -0.102 0.000 1.204 73 I CA 1.401 62.589 61.300 -0.187 0.000 1.444 73 I CB -0.067 37.777 38.000 -0.260 0.000 1.094 73 I HN 0.726 nan 8.210 nan 0.000 0.451 74 E N -1.204 118.965 120.200 -0.051 0.000 2.526 74 E HA 0.201 4.565 4.350 0.023 0.000 0.208 74 E C 0.520 177.101 176.600 -0.032 0.000 0.997 74 E CA -0.105 56.273 56.400 -0.037 0.000 0.961 74 E CB 0.333 30.022 29.700 -0.018 0.000 1.030 74 E HN 0.418 nan 8.360 nan 0.000 0.483 75 E N 0.068 120.247 120.200 -0.034 0.000 2.476 75 E HA 0.459 4.823 4.350 0.023 0.000 0.246 75 E C -1.000 175.557 176.600 -0.072 0.000 0.872 75 E CA -0.989 55.387 56.400 -0.040 0.000 0.867 75 E CB 2.229 31.919 29.700 -0.016 0.000 1.533 75 E HN -0.021 nan 8.360 nan 0.000 0.399 76 T N -0.197 114.286 114.554 -0.119 0.000 2.957 76 T HA 0.179 4.543 4.350 0.023 0.000 0.336 76 T C -1.247 173.251 174.700 -0.337 0.000 1.462 76 T CA -0.465 61.507 62.100 -0.212 0.000 1.073 76 T CB 1.228 69.934 68.868 -0.269 0.000 1.319 76 T HN 0.336 nan 8.240 nan 0.000 0.485 77 E N 1.699 121.699 120.200 -0.334 0.000 2.660 77 E HA 0.151 4.515 4.350 0.023 0.000 0.216 77 E C -0.094 176.325 176.600 -0.302 0.000 0.986 77 E CA -0.122 56.083 56.400 -0.325 0.000 1.037 77 E CB 0.132 29.700 29.700 -0.221 0.000 1.041 77 E HN 0.790 nan 8.360 nan 0.000 0.480 78 H N -0.352 118.647 119.070 -0.119 0.000 2.936 78 H HA -0.129 4.440 4.556 0.022 0.000 0.276 78 H C 1.053 176.283 175.328 -0.163 0.000 1.216 78 H CA 1.422 57.402 56.048 -0.114 0.000 1.132 78 H CB -2.485 27.226 29.762 -0.086 0.000 1.303 78 H HN 0.291 nan 8.280 nan 0.000 0.370 79 T N -2.911 111.537 114.554 -0.177 0.000 3.069 79 T HA 0.228 4.592 4.350 0.023 0.000 0.252 79 T C 0.644 175.279 174.700 -0.108 0.000 1.053 79 T CA -0.058 61.881 62.100 -0.267 0.000 0.964 79 T CB 0.810 69.245 68.868 -0.723 0.000 1.005 79 T HN 0.186 nan 8.240 nan 0.000 0.532 80 E N 1.909 122.069 120.200 -0.067 0.000 2.383 80 E HA 0.399 4.763 4.350 0.023 0.000 0.264 80 E C -0.293 176.300 176.600 -0.012 0.000 1.050 80 E CA 0.027 56.408 56.400 -0.032 0.000 0.896 80 E CB 0.515 30.189 29.700 -0.043 0.000 0.982 80 E HN 0.444 nan 8.360 nan 0.000 0.424 81 Q N 1.895 121.692 119.800 -0.004 0.000 2.290 81 Q HA 0.320 4.673 4.340 0.023 0.000 0.269 81 Q C -0.973 175.021 176.000 -0.010 0.000 1.016 81 Q CA -0.571 55.232 55.803 -0.001 0.000 0.754 81 Q CB 1.933 30.679 28.738 0.014 0.000 1.247 81 Q HN 0.264 nan 8.270 nan 0.000 0.451 82 K N 2.531 122.921 120.400 -0.017 0.000 2.159 82 K HA 0.578 4.912 4.320 0.023 0.000 0.266 82 K C -0.425 176.162 176.600 -0.022 0.000 0.975 82 K CA -0.875 55.397 56.287 -0.024 0.000 0.865 82 K CB 1.340 33.823 32.500 -0.028 0.000 1.087 82 K HN 0.251 nan 8.250 nan 0.000 0.446 83 R N 1.561 122.046 120.500 -0.025 0.000 2.771 83 R HA 0.373 4.726 4.340 0.023 0.000 0.274 83 R C -0.697 175.584 176.300 -0.032 0.000 0.987 83 R CA -0.960 55.122 56.100 -0.031 0.000 0.908 83 R CB 1.380 31.658 30.300 -0.037 0.000 1.213 83 R HN 0.677 nan 8.270 nan 0.000 0.468 84 N N 0.223 118.900 118.700 -0.037 0.000 2.492 84 N HA 0.293 5.047 4.740 0.023 0.000 0.289 84 N C -0.549 174.931 175.510 -0.051 0.000 1.133 84 N CA -0.499 52.531 53.050 -0.033 0.000 0.961 84 N CB 1.956 40.426 38.487 -0.029 0.000 1.186 84 N HN 0.122 nan 8.380 nan 0.000 0.493 85 V N 2.763 122.653 119.914 -0.039 0.000 2.385 85 V HA 0.168 4.302 4.120 0.023 0.000 0.269 85 V C 1.643 177.701 176.094 -0.059 0.000 1.043 85 V CA -0.411 61.854 62.300 -0.058 0.000 0.906 85 V CB 0.574 32.385 31.823 -0.021 0.000 0.995 85 V HN 0.637 nan 8.190 nan 0.000 0.467 86 I N 1.966 122.477 120.570 -0.098 0.000 3.645 86 I HA 0.412 4.596 4.170 0.023 0.000 0.300 86 I C 0.922 177.002 176.117 -0.062 0.000 1.260 86 I CA 0.412 61.666 61.300 -0.077 0.000 1.365 86 I CB 0.193 38.136 38.000 -0.094 0.000 1.077 86 I HN 0.533 nan 8.210 nan 0.000 0.439 87 R N 1.428 121.877 120.500 -0.085 0.000 2.626 87 R HA 0.696 5.050 4.340 0.023 0.000 0.274 87 R C -1.919 174.393 176.300 0.019 0.000 1.031 87 R CA -0.615 55.471 56.100 -0.024 0.000 0.898 87 R CB 2.383 32.672 30.300 -0.017 0.000 1.222 87 R HN 0.193 nan 8.270 nan 0.000 0.455 88 I N 5.393 126.012 120.570 0.082 0.000 2.498 88 I HA 0.409 4.593 4.170 0.023 0.000 0.290 88 I C -0.489 175.732 176.117 0.174 0.000 1.032 88 I CA -0.787 60.587 61.300 0.125 0.000 1.073 88 I CB 2.224 40.285 38.000 0.102 0.000 1.251 88 I HN 0.498 nan 8.210 nan 0.000 0.426 89 I N 7.998 128.707 120.570 0.232 0.000 2.537 89 I HA 0.298 4.482 4.170 0.023 0.000 0.276 89 I C -2.375 173.952 176.117 0.351 0.000 1.063 89 I CA -1.717 59.745 61.300 0.271 0.000 1.144 89 I CB 1.382 39.534 38.000 0.254 0.000 1.252 89 I HN 0.227 nan 8.210 nan 0.000 0.480 90 P HA 0.079 nan 4.420 nan 0.000 0.277 90 P C -0.450 177.020 177.300 0.284 0.000 1.240 90 P CA -0.182 63.054 63.100 0.227 0.000 0.798 90 P CB 0.723 32.517 31.700 0.157 0.000 0.979 91 H N 1.343 120.400 119.070 -0.020 0.000 3.064 91 H HA -0.090 4.479 4.556 0.022 0.000 0.329 91 H C 1.604 176.834 175.328 -0.163 0.000 1.020 91 H CA 0.819 56.629 56.048 -0.396 0.000 1.402 91 H CB 0.322 29.610 29.762 -0.791 0.000 1.379 91 H HN 0.528 nan 8.280 nan 0.000 0.594 92 H N 1.715 120.487 119.070 -0.497 0.000 2.489 92 H HA -0.085 4.483 4.556 0.020 0.000 0.295 92 H C 0.924 176.188 175.328 -0.106 0.000 1.082 92 H CA 1.447 57.368 56.048 -0.212 0.000 1.295 92 H CB 0.094 29.726 29.762 -0.216 0.000 1.380 92 H HN 0.493 nan 8.280 nan 0.000 0.548 93 N N -0.056 118.419 118.700 -0.376 0.000 2.280 93 N HA 0.017 4.771 4.740 0.023 0.000 0.192 93 N C -0.390 175.124 175.510 0.006 0.000 1.109 93 N CA -0.151 52.767 53.050 -0.218 0.000 0.855 93 N CB 0.025 38.122 38.487 -0.649 0.000 0.974 93 N HN 0.249 nan 8.380 nan 0.000 0.482 94 F N 2.398 122.348 119.950 0.000 0.000 2.529 94 F HA 0.093 4.627 4.527 0.011 0.000 0.365 94 F C 0.926 176.758 175.800 0.053 0.000 1.102 94 F CA -0.011 58.036 58.000 0.078 0.000 1.271 94 F CB 0.374 39.414 39.000 0.066 0.000 1.120 94 F HN 0.011 nan 8.300 nan 0.000 0.579 95 N N 2.286 120.476 118.700 -0.851 0.000 2.878 95 N HA -0.232 4.522 4.740 0.023 0.000 0.247 95 N C 0.718 176.080 175.510 -0.247 0.000 1.021 95 N CA 0.964 53.661 53.050 -0.589 0.000 0.873 95 N CB -1.404 36.822 38.487 -0.435 0.000 1.128 95 N HN 0.723 nan 8.380 nan 0.000 0.571 96 A N -0.935 121.794 122.820 -0.150 0.000 1.968 96 A HA 0.417 4.750 4.320 0.023 0.000 0.217 96 A C 1.834 179.366 177.584 -0.088 0.000 1.169 96 A CA 2.209 54.204 52.037 -0.069 0.000 0.638 96 A CB -0.082 18.913 19.000 -0.009 0.000 0.812 96 A HN 0.570 nan 8.150 nan 0.000 0.446 97 A N -2.678 120.065 122.820 -0.128 0.000 2.523 97 A HA 0.502 4.836 4.320 0.023 0.000 0.212 97 A C 1.376 178.827 177.584 -0.223 0.000 2.213 97 A CA 2.180 54.133 52.037 -0.140 0.000 1.683 97 A CB -0.248 18.683 19.000 -0.115 0.000 1.169 97 A HN 1.399 nan 8.150 nan 0.000 0.397 98 T N -6.003 107.999 114.554 -0.921 0.000 5.540 98 T HA -0.218 4.145 4.350 0.023 0.000 0.269 98 T C 0.543 174.657 174.700 -0.976 0.000 2.210 98 T CA 1.099 62.668 62.100 -0.886 0.000 3.786 98 T CB -1.963 66.654 68.868 -0.418 0.000 0.420 98 T HN 1.721 nan 8.240 nan 0.000 0.612 99 Y N -0.085 120.020 120.300 -0.326 0.000 4.798 99 Y HA -0.161 4.400 4.550 0.020 0.000 0.237 99 Y C 0.515 176.437 175.900 0.037 0.000 1.017 99 Y CA 0.027 58.041 58.100 -0.142 0.000 2.010 99 Y CB -2.769 35.421 38.460 -0.449 0.000 1.582 99 Y HN 0.774 nan 8.280 nan 0.000 0.621 100 N N 1.431 120.129 118.700 -0.005 0.000 2.479 100 N HA 0.107 4.861 4.740 0.023 0.000 0.257 100 N C 0.432 175.982 175.510 0.066 0.000 1.232 100 N CA 0.871 53.890 53.050 -0.053 0.000 0.920 100 N CB 0.110 38.472 38.487 -0.207 0.000 1.105 100 N HN 0.340 nan 8.380 nan 0.000 0.444 101 H N -0.539 118.596 119.070 0.108 0.000 2.839 101 H HA -0.186 4.384 4.556 0.022 0.000 0.298 101 H C -0.804 174.481 175.328 -0.073 0.000 1.224 101 H CA 0.613 56.594 56.048 -0.111 0.000 1.144 101 H CB -1.531 28.167 29.762 -0.107 0.000 1.372 101 H HN 0.579 nan 8.280 nan 0.000 0.408 102 D N 1.114 121.568 120.400 0.090 0.000 2.545 102 D HA 0.423 5.077 4.640 0.023 0.000 0.227 102 D C 0.361 176.545 176.300 -0.194 0.000 1.150 102 D CA 0.076 54.087 54.000 0.018 0.000 1.046 102 D CB -0.412 40.533 40.800 0.241 0.000 1.098 102 D HN 0.523 nan 8.370 nan 0.000 0.502 103 I N 0.622 121.000 120.570 -0.319 0.000 2.918 103 I HA 0.680 4.864 4.170 0.023 0.000 0.301 103 I C -1.910 174.171 176.117 -0.060 0.000 1.312 103 I CA -0.600 60.574 61.300 -0.210 0.000 1.007 103 I CB 1.779 39.577 38.000 -0.338 0.000 1.281 103 I HN 0.237 nan 8.210 nan 0.000 0.440 104 A N 6.529 129.430 122.820 0.135 0.000 2.612 104 A HA 0.805 5.138 4.320 0.023 0.000 0.293 104 A C -2.207 175.545 177.584 0.281 0.000 1.075 104 A CA -0.572 51.627 52.037 0.269 0.000 0.680 104 A CB 1.712 20.759 19.000 0.078 0.000 1.279 104 A HN 0.611 nan 8.150 nan 0.000 0.411 105 L N 0.784 122.179 121.223 0.287 0.000 2.346 105 L HA 0.673 5.026 4.340 0.023 0.000 0.274 105 L C -1.047 176.017 176.870 0.323 0.000 1.007 105 L CA -0.574 54.431 54.840 0.275 0.000 0.818 105 L CB 1.792 43.934 42.059 0.138 0.000 1.284 105 L HN 0.605 nan 8.230 nan 0.000 0.424 106 L N 2.249 123.644 121.223 0.288 0.000 2.356 106 L HA 0.513 4.867 4.340 0.023 0.000 0.277 106 L C -0.408 176.354 176.870 -0.179 0.000 0.996 106 L CA -0.449 54.440 54.840 0.082 0.000 0.822 106 L CB 2.189 44.273 42.059 0.042 0.000 1.256 106 L HN 0.601 nan 8.230 nan 0.000 0.413 107 E N 3.589 123.478 120.200 -0.518 0.000 2.197 107 E HA 0.507 4.870 4.350 0.023 0.000 0.281 107 E C -1.154 175.133 176.600 -0.521 0.000 0.995 107 E CA -0.664 55.097 56.400 -1.066 0.000 0.808 107 E CB 1.341 30.274 29.700 -1.279 0.000 1.093 107 E HN 0.481 nan 8.360 nan 0.000 0.394 108 L N 3.865 124.812 121.223 -0.461 0.000 2.375 108 L HA 0.151 4.505 4.340 0.023 0.000 0.271 108 L C 1.408 178.154 176.870 -0.206 0.000 1.107 108 L CA -0.771 53.922 54.840 -0.245 0.000 0.806 108 L CB 0.803 42.760 42.059 -0.170 0.000 1.146 108 L HN 0.738 nan 8.230 nan 0.000 0.447 109 D N 0.395 120.717 120.400 -0.131 0.000 2.097 109 D HA -0.107 4.546 4.640 0.023 0.000 0.197 109 D C 0.242 176.493 176.300 -0.082 0.000 0.984 109 D CA 1.267 55.208 54.000 -0.098 0.000 0.826 109 D CB 0.159 40.919 40.800 -0.066 0.000 0.973 109 D HN 0.351 nan 8.370 nan 0.000 0.460 110 E N 1.015 121.174 120.200 -0.069 0.000 2.212 110 E HA 0.377 4.740 4.350 0.023 0.000 0.268 110 E C -2.332 174.239 176.600 -0.049 0.000 0.902 110 E CA -2.469 53.901 56.400 -0.049 0.000 0.779 110 E CB 2.099 31.779 29.700 -0.033 0.000 1.172 110 E HN 0.149 nan 8.360 nan 0.000 0.409 111 P HA 0.094 nan 4.420 nan 0.000 0.269 111 P C 0.033 177.329 177.300 -0.008 0.000 1.215 111 P CA -0.100 62.986 63.100 -0.022 0.000 0.780 111 P CB 0.844 32.541 31.700 -0.005 0.000 0.898 112 L N 1.605 122.831 121.223 0.004 0.000 2.436 112 L HA 0.216 4.569 4.340 0.023 0.000 0.265 112 L C 0.455 177.340 176.870 0.026 0.000 1.168 112 L CA -0.723 54.128 54.840 0.018 0.000 0.815 112 L CB 0.628 42.707 42.059 0.034 0.000 1.109 112 L HN 0.119 nan 8.230 nan 0.000 0.462 113 V N 3.879 123.810 119.914 0.029 0.000 2.350 113 V HA 0.260 4.394 4.120 0.023 0.000 0.276 113 V C 0.312 176.432 176.094 0.043 0.000 1.028 113 V CA -0.532 61.786 62.300 0.031 0.000 0.860 113 V CB 1.251 33.090 31.823 0.027 0.000 0.990 113 V HN 0.446 nan 8.190 nan 0.000 0.453 114 L N 6.192 127.441 121.223 0.043 0.000 2.416 114 L HA 0.434 4.788 4.340 0.023 0.000 0.272 114 L C 0.262 177.158 176.870 0.043 0.000 1.161 114 L CA 0.125 54.993 54.840 0.048 0.000 0.845 114 L CB 0.552 42.638 42.059 0.044 0.000 1.119 114 L HN 0.954 nan 8.230 nan 0.000 0.464 115 N N -0.705 118.023 118.700 0.048 0.000 3.378 115 N HA 0.137 4.890 4.740 0.023 0.000 0.294 115 N C -0.078 175.429 175.510 -0.006 0.000 1.544 115 N CA -0.692 52.381 53.050 0.039 0.000 0.872 115 N CB 0.597 39.135 38.487 0.086 0.000 1.670 115 N HN 0.180 nan 8.380 nan 0.000 0.551 116 S N -1.400 114.251 115.700 -0.082 0.000 2.440 116 S HA -0.064 4.419 4.470 0.023 0.000 0.238 116 S C 0.475 174.821 174.600 -0.422 0.000 1.010 116 S CA 1.169 59.198 58.200 -0.285 0.000 0.972 116 S CB -0.644 62.286 63.200 -0.450 0.000 0.774 116 S HN 0.530 nan 8.310 nan 0.000 0.501 117 Y N -0.264 120.009 120.300 -0.046 0.000 2.449 117 Y HA 0.370 4.934 4.550 0.022 0.000 0.254 117 Y C 0.194 176.077 175.900 -0.028 0.000 1.140 117 Y CA -0.217 57.851 58.100 -0.054 0.000 1.272 117 Y CB 0.726 39.166 38.460 -0.034 0.000 1.114 117 Y HN -0.058 nan 8.280 nan 0.000 0.525 118 V N 0.828 120.808 119.914 0.109 0.000 2.439 118 V HA 0.382 4.515 4.120 0.023 0.000 0.277 118 V C -0.524 175.621 176.094 0.085 0.000 1.008 118 V CA -0.464 61.895 62.300 0.099 0.000 0.846 118 V CB 1.244 33.127 31.823 0.101 0.000 1.031 118 V HN 0.046 nan 8.190 nan 0.000 0.441 119 T N 6.190 120.811 114.554 0.112 0.000 2.912 119 T HA 0.529 4.893 4.350 0.023 0.000 0.299 119 T C -2.875 171.968 174.700 0.237 0.000 1.052 119 T CA -1.387 60.800 62.100 0.144 0.000 0.996 119 T CB 2.831 71.779 68.868 0.134 0.000 1.070 119 T HN 0.246 nan 8.240 nan 0.000 0.465 120 P HA 0.356 nan 4.420 nan 0.000 0.272 120 P C -0.666 176.701 177.300 0.111 0.000 1.240 120 P CA -0.685 62.505 63.100 0.151 0.000 0.791 120 P CB 0.485 32.230 31.700 0.074 0.000 0.978 121 I N 1.613 122.184 120.570 0.002 0.000 2.428 121 I HA 0.191 4.375 4.170 0.023 0.000 0.296 121 I C -0.622 175.326 176.117 -0.282 0.000 0.985 121 I CA -0.745 60.350 61.300 -0.342 0.000 1.260 121 I CB 0.353 38.121 38.000 -0.386 0.000 1.389 121 I HN 0.351 nan 8.210 nan 0.000 0.484 122 C N 7.256 126.273 119.300 -0.472 0.000 2.601 122 C HA 0.437 4.911 4.460 0.023 0.000 0.409 122 C C 0.329 175.241 174.990 -0.130 0.000 1.293 122 C CA -0.564 58.202 59.018 -0.419 0.000 2.101 122 C CB -0.744 26.378 27.740 -1.030 0.000 2.639 122 C HN 0.491 nan 8.230 nan 0.000 0.592 123 I N 2.903 123.519 120.570 0.077 0.000 2.476 123 I HA 0.400 4.583 4.170 0.023 0.000 0.281 123 I C 0.574 176.859 176.117 0.281 0.000 1.040 123 I CA 0.011 61.437 61.300 0.209 0.000 1.094 123 I CB 0.821 38.894 38.000 0.122 0.000 1.219 123 I HN 0.782 nan 8.210 nan 0.000 0.450 124 A N 4.066 127.123 122.820 0.396 0.000 2.267 124 A HA 0.275 4.609 4.320 0.023 0.000 0.271 124 A C 0.889 178.540 177.584 0.113 0.000 1.131 124 A CA 0.024 52.199 52.037 0.230 0.000 0.818 124 A CB 0.315 19.373 19.000 0.097 0.000 1.118 124 A HN 0.818 nan 8.150 nan 0.000 0.501 125 D N -2.317 118.118 120.400 0.059 0.000 2.106 125 D HA -0.170 4.484 4.640 0.023 0.000 0.203 125 D C 0.786 177.088 176.300 0.004 0.000 0.977 125 D CA 1.743 55.768 54.000 0.041 0.000 0.844 125 D CB -0.545 40.278 40.800 0.040 0.000 1.002 125 D HN 0.630 nan 8.370 nan 0.000 0.461 126 Y N -0.418 119.625 120.300 -0.429 0.000 3.651 126 Y HA -0.376 4.187 4.550 0.022 0.000 0.418 126 Y C 2.136 177.425 175.900 -1.019 0.000 1.085 126 Y CA 1.961 59.560 58.100 -0.836 0.000 2.515 126 Y CB -1.886 36.032 38.460 -0.903 0.000 0.884 126 Y HN 0.134 nan 8.280 nan 0.000 0.517 127 T N -0.312 114.013 114.554 -0.382 0.000 2.746 127 T HA -0.214 4.149 4.350 0.023 0.000 0.267 127 T C 1.416 175.966 174.700 -0.249 0.000 1.039 127 T CA 1.587 63.571 62.100 -0.192 0.000 1.142 127 T CB -0.396 68.462 68.868 -0.017 0.000 0.866 127 T HN 0.490 nan 8.240 nan 0.000 0.444 128 N N 0.921 119.448 118.700 -0.288 0.000 2.142 128 N HA 0.024 4.778 4.740 0.023 0.000 0.186 128 N C 1.696 177.001 175.510 -0.342 0.000 1.023 128 N CA 0.984 53.869 53.050 -0.275 0.000 0.852 128 N CB -0.358 37.987 38.487 -0.236 0.000 0.998 128 N HN 0.377 nan 8.380 nan 0.000 0.424 129 I N -0.470 119.802 120.570 -0.496 0.000 2.226 129 I HA -0.242 3.941 4.170 0.023 0.000 0.245 129 I C 1.349 177.117 176.117 -0.581 0.000 1.100 129 I CA 0.756 61.748 61.300 -0.513 0.000 1.374 129 I CB -0.326 37.249 38.000 -0.708 0.000 1.057 129 I HN 0.078 nan 8.210 nan 0.000 0.413 130 F N 0.238 119.775 119.950 -0.688 0.000 2.171 130 F HA -0.183 4.357 4.527 0.022 0.000 0.300 130 F C 2.345 177.823 175.800 -0.537 0.000 1.090 130 F CA 0.949 58.384 58.000 -0.941 0.000 1.293 130 F CB -1.070 37.600 39.000 -0.551 0.000 1.013 130 F HN 0.022 nan 8.300 nan 0.000 0.486 131 L N 0.318 121.435 121.223 -0.177 0.000 2.046 131 L HA -0.219 4.134 4.340 0.023 0.000 0.208 131 L C 2.128 178.895 176.870 -0.171 0.000 1.077 131 L CA 1.634 56.349 54.840 -0.208 0.000 0.747 131 L CB -0.467 41.362 42.059 -0.383 0.000 0.896 131 L HN 0.132 nan 8.230 nan 0.000 0.432 132 K N -0.750 119.551 120.400 -0.165 0.000 2.442 132 K HA -0.163 4.170 4.320 0.023 0.000 0.198 132 K C 1.774 178.459 176.600 0.142 0.000 1.044 132 K CA 0.687 56.940 56.287 -0.057 0.000 0.948 132 K CB -0.081 32.377 32.500 -0.070 0.000 0.762 132 K HN 0.194 nan 8.250 nan 0.000 0.472 133 F N 0.478 120.428 119.950 0.000 0.000 2.250 133 F HA -0.084 4.457 4.527 0.023 0.000 0.301 133 F C 2.007 177.802 175.800 -0.009 0.000 1.077 133 F CA 1.421 59.433 58.000 0.019 0.000 1.348 133 F CB -0.809 38.226 39.000 0.058 0.000 1.040 133 F HN 0.319 nan 8.300 nan 0.000 0.509 134 G N -0.716 108.178 108.800 0.155 0.000 2.176 134 G HA2 -0.228 3.746 3.960 0.023 0.000 0.253 134 G HA3 -0.228 3.746 3.960 0.023 0.000 0.253 134 G C 0.414 175.333 174.900 0.030 0.000 0.979 134 G CA 0.397 45.526 45.100 0.048 0.000 0.641 134 G HN 0.523 nan 8.290 nan 0.000 0.530 135 S N -0.322 115.423 115.700 0.076 0.000 2.677 135 S HA 0.730 5.214 4.470 0.023 0.000 0.283 135 S C 0.096 174.709 174.600 0.021 0.000 1.159 135 S CA 0.683 58.894 58.200 0.018 0.000 1.001 135 S CB 1.153 64.370 63.200 0.028 0.000 1.032 135 S HN 1.620 nan 8.310 nan 0.000 0.487 136 G N 2.611 111.338 108.800 -0.121 0.000 2.605 136 G HA2 0.670 4.643 3.960 0.023 0.000 0.296 136 G HA3 0.670 4.643 3.960 0.023 0.000 0.296 136 G C -2.128 172.525 174.900 -0.412 0.000 1.304 136 G CA -0.485 44.434 45.100 -0.302 0.000 0.941 136 G HN 0.569 nan 8.290 nan 0.000 0.475 137 Y N -0.292 119.859 120.300 -0.249 0.000 2.360 137 Y HA 0.530 5.093 4.550 0.022 0.000 0.337 137 Y C 0.570 176.383 175.900 -0.145 0.000 1.039 137 Y CA -0.551 57.502 58.100 -0.077 0.000 1.109 137 Y CB 2.347 40.877 38.460 0.117 0.000 1.201 137 Y HN 0.473 nan 8.280 nan 0.000 0.458 138 V N 0.202 120.139 119.914 0.039 0.000 2.769 138 V HA 0.978 5.112 4.120 0.023 0.000 0.312 138 V C -0.639 175.441 176.094 -0.023 0.000 1.061 138 V CA -0.832 61.498 62.300 0.050 0.000 0.931 138 V CB 1.572 33.478 31.823 0.140 0.000 1.010 138 V HN 0.761 nan 8.190 nan 0.000 0.433 139 S N 1.081 116.729 115.700 -0.086 0.000 2.570 139 S HA 1.044 5.528 4.470 0.023 0.000 0.270 139 S C -0.226 174.251 174.600 -0.204 0.000 1.149 139 S CA -0.169 57.888 58.200 -0.237 0.000 0.837 139 S CB 1.511 64.380 63.200 -0.551 0.000 1.124 139 S HN 2.474 nan 8.310 nan 0.000 0.465 140 G N -0.294 108.308 108.800 -0.329 0.000 2.316 140 G HA2 0.381 4.355 3.960 0.023 0.000 0.296 140 G HA3 0.381 4.355 3.960 0.023 0.000 0.296 140 G C -1.421 173.272 174.900 -0.345 0.000 1.399 140 G CA -0.795 44.140 45.100 -0.275 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.565 141 W N 1.274 122.553 121.300 -0.034 0.000 3.067 141 W HA 0.385 5.059 4.660 0.023 0.000 0.417 141 W C 1.100 177.602 176.519 -0.029 0.000 1.029 141 W CA -0.043 57.280 57.345 -0.037 0.000 1.992 141 W CB 0.821 30.259 29.460 -0.038 0.000 1.122 141 W HN 0.816 nan 8.180 nan 0.000 0.681 142 G N 1.088 109.960 108.800 0.120 0.000 2.570 142 G HA2 0.178 4.152 3.960 0.023 0.000 0.276 142 G HA3 0.178 4.152 3.960 0.023 0.000 0.276 142 G C 0.226 175.149 174.900 0.039 0.000 1.346 142 G CA -0.705 44.444 45.100 0.082 0.000 1.034 142 G HN -0.012 nan 8.290 nan 0.000 0.512 143 R N -0.911 119.610 120.500 0.035 0.000 2.523 143 R HA 0.028 4.382 4.340 0.023 0.000 0.281 143 R C 1.353 177.622 176.300 -0.052 0.000 0.969 143 R CA 0.346 56.455 56.100 0.014 0.000 1.093 143 R CB 0.598 30.918 30.300 0.034 0.000 0.917 143 R HN 0.381 nan 8.270 nan 0.000 0.408 144 V N 0.153 119.984 119.914 -0.138 0.000 3.647 144 V HA 0.264 4.397 4.120 0.023 0.000 0.279 144 V C 0.129 175.840 176.094 -0.639 0.000 1.314 144 V CA 0.595 62.664 62.300 -0.384 0.000 1.125 144 V CB -0.517 31.003 31.823 -0.505 0.000 0.907 144 V HN 0.438 nan 8.190 nan 0.000 0.434 148 K N 1.479 121.636 120.400 -0.406 0.000 3.407 148 K HA -0.170 4.163 4.320 0.023 0.000 0.312 148 K C 0.521 177.091 176.600 -0.050 0.000 1.302 148 K CA 1.225 57.349 56.287 -0.272 0.000 0.931 148 K CB -1.167 31.147 32.500 -0.310 0.000 1.257 148 K HN 0.680 nan 8.250 nan 0.000 0.454 149 G N 0.890 109.723 108.800 0.055 0.000 2.938 149 G HA2 0.515 4.489 3.960 0.023 0.000 0.258 149 G HA3 0.515 4.489 3.960 0.023 0.000 0.258 149 G C -0.398 174.574 174.900 0.118 0.000 1.356 149 G CA -0.609 44.573 45.100 0.136 0.000 1.052 149 G HN 0.265 nan 8.290 nan 0.000 0.550 150 R N -0.894 119.698 120.500 0.153 0.000 2.774 150 R HA 0.427 4.781 4.340 0.023 0.000 0.269 150 R C -0.282 176.062 176.300 0.073 0.000 1.068 150 R CA -0.120 56.042 56.100 0.104 0.000 1.180 150 R CB 0.267 30.635 30.300 0.113 0.000 1.077 150 R HN 0.240 nan 8.270 nan 0.000 0.513 151 S N -0.037 115.700 115.700 0.062 0.000 2.672 151 S HA 0.492 4.976 4.470 0.023 0.000 0.276 151 S C -0.140 174.496 174.600 0.060 0.000 1.207 151 S CA -0.435 57.802 58.200 0.062 0.000 1.002 151 S CB 1.571 64.820 63.200 0.082 0.000 0.998 151 S HN 0.755 nan 8.310 nan 0.000 0.542 152 A N 1.048 123.912 122.820 0.073 0.000 2.351 152 A HA 0.546 4.879 4.320 0.023 0.000 0.257 152 A C 0.765 178.453 177.584 0.173 0.000 1.087 152 A CA -0.382 51.700 52.037 0.074 0.000 0.798 152 A CB 0.012 19.019 19.000 0.011 0.000 1.033 152 A HN 0.873 nan 8.150 nan 0.000 0.488 153 L N 1.329 122.628 121.223 0.126 0.000 2.269 153 L HA 0.104 4.458 4.340 0.023 0.000 0.200 153 L C 0.139 177.133 176.870 0.205 0.000 1.069 153 L CA 0.473 55.392 54.840 0.133 0.000 0.804 153 L CB -0.197 41.896 42.059 0.057 0.000 0.987 153 L HN 0.441 nan 8.230 nan 0.000 0.468 154 V N 1.606 121.569 119.914 0.082 0.000 2.465 154 V HA 0.127 4.261 4.120 0.023 0.000 0.279 154 V C 0.138 176.133 176.094 -0.165 0.000 1.045 154 V CA -0.843 61.424 62.300 -0.055 0.000 0.938 154 V CB 1.709 33.448 31.823 -0.140 0.000 0.986 154 V HN 0.059 nan 8.190 nan 0.000 0.467 155 L N 5.852 126.859 121.223 -0.361 0.000 2.615 155 L HA 0.046 4.400 4.340 0.023 0.000 0.284 155 L C 0.244 176.867 176.870 -0.411 0.000 1.237 155 L CA 1.081 55.384 54.840 -0.895 0.000 0.905 155 L CB 0.070 41.642 42.059 -0.813 0.000 1.149 155 L HN 0.644 nan 8.230 nan 0.000 0.499 156 Q N 4.842 124.392 119.800 -0.417 0.000 2.257 156 Q HA 0.449 4.802 4.340 0.023 0.000 0.262 156 Q C -1.195 174.727 176.000 -0.130 0.000 0.997 156 Q CA -0.364 55.319 55.803 -0.200 0.000 0.873 156 Q CB 2.165 30.780 28.738 -0.205 0.000 1.312 156 Q HN 0.716 nan 8.270 nan 0.000 0.450 157 Y N -0.635 119.572 120.300 -0.156 0.000 2.588 157 Y HA 0.819 5.382 4.550 0.022 0.000 0.343 157 Y C -1.816 174.091 175.900 0.012 0.000 1.065 157 Y CA -1.413 56.596 58.100 -0.152 0.000 1.038 157 Y CB 1.485 39.797 38.460 -0.246 0.000 1.297 157 Y HN 0.491 nan 8.280 nan 0.000 0.467 158 L N 2.428 123.704 121.223 0.089 0.000 2.549 158 L HA 0.555 4.909 4.340 0.023 0.000 0.259 158 L C -1.470 175.359 176.870 -0.068 0.000 0.934 158 L CA -0.768 54.062 54.840 -0.016 0.000 0.865 158 L CB 2.379 44.423 42.059 -0.026 0.000 1.352 158 L HN 0.944 nan 8.230 nan 0.000 0.410 159 R N 3.442 123.802 120.500 -0.235 0.000 2.308 159 R HA 0.763 5.117 4.340 0.023 0.000 0.305 159 R C -1.303 174.892 176.300 -0.175 0.000 1.053 159 R CA -0.398 55.350 56.100 -0.587 0.000 0.957 159 R CB 1.073 30.999 30.300 -0.623 0.000 1.022 159 R HN 0.637 nan 8.270 nan 0.000 0.461 160 V N 2.630 122.396 119.914 -0.247 0.000 2.588 160 V HA 0.633 4.767 4.120 0.023 0.000 0.304 160 V C -2.541 173.379 176.094 -0.289 0.000 1.042 160 V CA -2.591 59.546 62.300 -0.272 0.000 0.877 160 V CB 1.605 33.353 31.823 -0.125 0.000 0.996 160 V HN 0.758 nan 8.190 nan 0.000 0.425 161 P HA 0.303 nan 4.420 nan 0.000 0.279 161 P C -0.440 176.749 177.300 -0.185 0.000 1.239 161 P CA -0.371 62.564 63.100 -0.275 0.000 0.789 161 P CB 1.664 33.175 31.700 -0.316 0.000 0.933 162 L N 4.141 125.299 121.223 -0.108 0.000 2.461 162 L HA 0.164 4.517 4.340 0.023 0.000 0.272 162 L C -0.560 176.220 176.870 -0.150 0.000 1.197 162 L CA 0.125 54.905 54.840 -0.100 0.000 0.836 162 L CB 0.551 42.539 42.059 -0.119 0.000 1.105 162 L HN 0.112 nan 8.230 nan 0.000 0.477 163 V N 4.505 124.312 119.914 -0.178 0.000 2.417 163 V HA 0.255 4.388 4.120 0.023 0.000 0.291 163 V C -0.132 175.858 176.094 -0.173 0.000 1.024 163 V CA -0.934 61.201 62.300 -0.275 0.000 0.861 163 V CB 1.384 32.842 31.823 -0.609 0.000 0.985 163 V HN 0.814 nan 8.190 nan 0.000 0.436 164 D N 3.323 123.642 120.400 -0.135 0.000 2.506 164 D HA -0.033 4.621 4.640 0.023 0.000 0.234 164 D C 1.288 177.548 176.300 -0.068 0.000 1.143 164 D CA 0.294 54.243 54.000 -0.084 0.000 0.871 164 D CB 0.856 41.619 40.800 -0.063 0.000 1.190 164 D HN 0.543 nan 8.370 nan 0.000 0.459 165 R N 2.793 123.270 120.500 -0.039 0.000 2.103 165 R HA -0.213 4.140 4.340 0.023 0.000 0.242 165 R C 1.999 178.299 176.300 -0.001 0.000 1.142 165 R CA 1.766 57.858 56.100 -0.013 0.000 0.960 165 R CB -0.237 30.061 30.300 -0.003 0.000 0.858 165 R HN 0.572 nan 8.270 nan 0.000 0.439 166 A N -0.305 122.512 122.820 -0.005 0.000 1.908 166 A HA -0.157 4.177 4.320 0.023 0.000 0.218 166 A C 2.142 179.737 177.584 0.019 0.000 1.181 166 A CA 2.094 54.136 52.037 0.008 0.000 0.627 166 A CB -0.839 18.163 19.000 0.003 0.000 0.818 166 A HN 0.436 nan 8.150 nan 0.000 0.445 167 T N -1.096 113.462 114.554 0.006 0.000 2.821 167 T HA -0.184 4.179 4.350 0.023 0.000 0.267 167 T C 1.944 176.685 174.700 0.068 0.000 1.046 167 T CA 1.289 63.410 62.100 0.033 0.000 1.139 167 T CB -0.841 68.026 68.868 -0.002 0.000 0.871 167 T HN 0.636 nan 8.240 nan 0.000 0.454 168 c N 1.357 119.963 118.600 0.011 0.000 2.413 168 c HA -0.079 4.505 4.570 0.023 0.000 0.278 168 c C 2.522 176.670 174.090 0.097 0.000 1.224 168 c CA 0.639 56.994 56.329 0.044 0.000 1.732 168 c CB -1.433 41.078 42.510 0.002 0.000 2.050 168 c HN 0.412 nan 8.230 nan 0.000 0.463 169 L N 1.218 122.486 121.223 0.075 0.000 2.043 169 L HA -0.135 4.219 4.340 0.023 0.000 0.212 169 L C 2.745 179.667 176.870 0.086 0.000 1.075 169 L CA 1.977 56.868 54.840 0.085 0.000 0.752 169 L CB -0.868 41.229 42.059 0.062 0.000 0.891 169 L HN 0.385 nan 8.230 nan 0.000 0.432 170 R N -0.837 119.710 120.500 0.078 0.000 2.235 170 R HA -0.035 4.319 4.340 0.023 0.000 0.213 170 R C 2.185 178.536 176.300 0.084 0.000 1.059 170 R CA 1.040 57.182 56.100 0.071 0.000 0.997 170 R CB -0.504 29.833 30.300 0.062 0.000 0.884 170 R HN 0.524 nan 8.270 nan 0.000 0.462 171 S N -0.739 115.036 115.700 0.126 0.000 2.522 171 S HA -0.022 4.461 4.470 0.023 0.000 0.227 171 S C 0.849 175.504 174.600 0.092 0.000 0.986 171 S CA 0.394 58.668 58.200 0.124 0.000 0.929 171 S CB 0.325 63.660 63.200 0.226 0.000 0.769 171 S HN 0.168 nan 8.310 nan 0.000 0.529 172 T N -0.335 114.282 114.554 0.105 0.000 2.868 172 T HA 0.435 4.798 4.350 0.023 0.000 0.306 172 T C -0.267 174.457 174.700 0.040 0.000 1.224 172 T CA -0.773 61.390 62.100 0.104 0.000 1.012 172 T CB 1.428 70.454 68.868 0.262 0.000 1.221 172 T HN -0.135 nan 8.240 nan 0.000 0.499 173 K N 1.452 121.781 120.400 -0.119 0.000 2.305 173 K HA 0.181 4.514 4.320 0.023 0.000 0.199 173 K C 0.360 176.862 176.600 -0.164 0.000 1.047 173 K CA 0.446 56.611 56.287 -0.203 0.000 0.976 173 K CB -0.140 32.145 32.500 -0.360 0.000 0.765 173 K HN 0.461 nan 8.250 nan 0.000 0.474 174 F N 1.525 121.566 119.950 0.153 0.000 2.440 174 F HA 0.080 4.623 4.527 0.026 0.000 0.323 174 F C 1.248 177.155 175.800 0.178 0.000 1.192 174 F CA -0.183 57.902 58.000 0.142 0.000 1.252 174 F CB 0.017 39.129 39.000 0.186 0.000 1.214 174 F HN -0.313 nan 8.300 nan 0.000 0.578 175 T N 3.917 118.664 114.554 0.322 0.000 2.817 175 T HA 0.368 4.732 4.350 0.023 0.000 0.293 175 T C -0.064 174.823 174.700 0.311 0.000 0.964 175 T CA -0.296 61.940 62.100 0.227 0.000 1.085 175 T CB 0.265 69.198 68.868 0.109 0.000 0.921 175 T HN 0.122 nan 8.240 nan 0.000 0.502 176 I N 4.807 125.534 120.570 0.263 0.000 2.307 176 I HA 0.225 4.409 4.170 0.023 0.000 0.289 176 I C 1.345 177.556 176.117 0.157 0.000 1.021 176 I CA -0.619 60.834 61.300 0.256 0.000 1.224 176 I CB 0.400 38.510 38.000 0.183 0.000 1.376 176 I HN 0.714 nan 8.210 nan 0.000 0.470 177 T N 2.351 116.991 114.554 0.142 0.000 2.824 177 T HA 0.162 4.526 4.350 0.023 0.000 0.277 177 T C 1.337 176.073 174.700 0.061 0.000 0.975 177 T CA -0.692 61.450 62.100 0.069 0.000 0.966 177 T CB 0.827 69.705 68.868 0.016 0.000 1.054 177 T HN 0.596 nan 8.240 nan 0.000 0.533 178 N N 0.937 119.654 118.700 0.027 0.000 2.573 178 N HA -0.124 4.630 4.740 0.023 0.000 0.187 178 N C 0.518 176.042 175.510 0.024 0.000 1.107 178 N CA 0.496 53.558 53.050 0.020 0.000 0.918 178 N CB -0.668 37.816 38.487 -0.004 0.000 0.966 178 N HN 0.557 nan 8.380 nan 0.000 0.448 179 N N -0.106 118.610 118.700 0.026 0.000 2.268 179 N HA 0.193 4.947 4.740 0.023 0.000 0.204 179 N C -0.171 175.433 175.510 0.157 0.000 1.124 179 N CA 0.200 53.293 53.050 0.071 0.000 0.838 179 N CB 0.447 38.947 38.487 0.022 0.000 0.994 179 N HN 0.392 nan 8.380 nan 0.000 0.489 180 M N -0.062 119.627 119.600 0.149 0.000 2.631 180 M HA 0.500 4.993 4.480 0.023 0.000 0.288 180 M C -1.250 175.174 176.300 0.207 0.000 1.260 180 M CA -1.059 54.329 55.300 0.146 0.000 0.842 180 M CB 2.558 35.239 32.600 0.135 0.000 1.743 180 M HN -0.062 nan 8.290 nan 0.000 0.461 181 F N -1.462 118.504 119.950 0.026 0.000 2.662 181 F HA 0.857 5.398 4.527 0.024 0.000 0.312 181 F C -1.590 174.212 175.800 0.003 0.000 1.113 181 F CA -1.192 56.797 58.000 -0.020 0.000 0.951 181 F CB 0.931 39.886 39.000 -0.074 0.000 1.344 181 F HN 0.524 nan 8.300 nan 0.000 0.462 182 c N 2.142 120.851 118.600 0.182 0.000 2.391 182 c HA 0.959 5.543 4.570 0.023 0.000 0.339 182 c C -0.076 174.086 174.090 0.120 0.000 1.205 182 c CA -0.071 56.294 56.329 0.061 0.000 1.937 182 c CB 0.568 43.030 42.510 -0.080 0.000 2.341 182 c HN 1.068 nan 8.230 nan 0.000 0.516 183 A N 2.523 125.428 122.820 0.141 0.000 2.456 183 A HA 0.768 5.101 4.320 0.023 0.000 0.288 183 A C -1.131 176.534 177.584 0.136 0.000 1.042 183 A CA -0.352 51.721 52.037 0.060 0.000 0.738 183 A CB 0.415 19.424 19.000 0.016 0.000 1.266 183 A HN 0.629 nan 8.150 nan 0.000 0.407 184 F N 2.814 122.926 119.950 0.270 0.000 2.379 184 F HA 0.355 4.895 4.527 0.023 0.000 0.332 184 F C 2.139 178.079 175.800 0.233 0.000 1.096 184 F CA -0.262 57.863 58.000 0.208 0.000 1.105 184 F CB 0.929 39.936 39.000 0.012 0.000 1.189 184 F HN 0.800 nan 8.300 nan 0.000 0.515 185 H N 0.178 119.478 119.070 0.384 0.000 2.422 185 H HA -0.076 4.493 4.556 0.023 0.000 0.298 185 H C 0.708 176.113 175.328 0.127 0.000 1.098 185 H CA 1.633 57.835 56.048 0.256 0.000 1.315 185 H CB -0.134 29.749 29.762 0.203 0.000 1.382 185 H HN 0.538 nan 8.280 nan 0.000 0.523 186 E N 1.131 121.145 120.200 -0.310 0.000 2.478 186 E HA 0.160 4.524 4.350 0.023 0.000 0.194 186 E C 0.847 177.389 176.600 -0.096 0.000 1.045 186 E CA 0.646 56.926 56.400 -0.200 0.000 0.868 186 E CB -0.027 29.497 29.700 -0.293 0.000 0.885 186 E HN 0.699 nan 8.360 nan 0.000 0.505 187 G N 1.987 110.773 108.800 -0.023 0.000 3.129 187 G HA2 -0.278 3.696 3.960 0.023 0.000 0.686 187 G HA3 -0.278 3.696 3.960 0.023 0.000 0.686 187 G C -0.691 174.197 174.900 -0.021 0.000 0.989 187 G CA -0.005 45.092 45.100 -0.005 0.000 0.810 187 G HN 0.257 nan 8.290 nan 0.000 0.539 188 R N 0.321 120.837 120.500 0.026 0.000 1.282 188 R HA 0.063 4.417 4.340 0.023 0.000 0.415 188 R C -0.496 175.910 176.300 0.178 0.000 1.333 188 R CA 1.395 57.539 56.100 0.073 0.000 1.160 188 R CB -0.426 29.891 30.300 0.028 0.000 3.395 188 R HN 1.289 nan 8.270 nan 0.000 0.494 189 D N 0.062 120.531 120.400 0.115 0.000 2.710 189 D HA 0.329 4.982 4.640 0.023 0.000 0.276 189 D C -0.774 175.579 176.300 0.088 0.000 1.267 189 D CA 0.205 54.282 54.000 0.127 0.000 0.772 189 D CB 1.255 42.112 40.800 0.095 0.000 1.299 189 D HN 0.336 nan 8.370 nan 0.000 0.421 190 S N -0.289 115.474 115.700 0.104 0.000 2.661 190 S HA 0.745 5.228 4.470 0.023 0.000 0.265 190 S C 0.219 174.838 174.600 0.031 0.000 1.225 190 S CA -0.456 57.783 58.200 0.066 0.000 0.986 190 S CB 1.379 64.632 63.200 0.088 0.000 1.008 190 S HN 0.756 nan 8.310 nan 0.000 0.565 191 c N -0.814 117.800 118.600 0.023 0.000 3.276 191 c HA 0.405 4.989 4.570 0.023 0.000 0.370 191 c C -1.377 172.738 174.090 0.042 0.000 1.624 191 c CA -0.618 55.733 56.329 0.035 0.000 1.179 191 c CB 0.692 43.231 42.510 0.048 0.000 1.909 191 c HN 0.933 nan 8.230 nan 0.000 0.434 192 Q N 0.727 120.559 119.800 0.052 0.000 2.304 192 Q HA 0.339 4.693 4.340 0.023 0.000 0.301 192 Q C 1.114 177.162 176.000 0.079 0.000 1.063 192 Q CA 1.529 57.372 55.803 0.066 0.000 0.947 192 Q CB -0.187 28.583 28.738 0.052 0.000 1.201 192 Q HN 1.690 nan 8.270 nan 0.000 0.389 193 G N 2.987 111.851 108.800 0.108 0.000 2.268 193 G HA2 -0.258 3.716 3.960 0.023 0.000 0.240 193 G HA3 -0.258 3.716 3.960 0.023 0.000 0.240 193 G C 0.456 175.406 174.900 0.082 0.000 1.010 193 G CA 0.263 45.428 45.100 0.108 0.000 0.618 193 G HN 0.599 nan 8.290 nan 0.000 0.516 194 D N 1.182 121.622 120.400 0.067 0.000 2.349 194 D HA 0.197 4.851 4.640 0.023 0.000 0.215 194 D C 1.342 177.665 176.300 0.038 0.000 1.016 194 D CA 0.710 54.739 54.000 0.049 0.000 0.870 194 D CB 0.097 40.919 40.800 0.035 0.000 0.917 194 D HN 0.383 nan 8.370 nan 0.000 0.524 195 S N -0.483 115.242 115.700 0.042 0.000 2.558 195 S HA 0.280 4.764 4.470 0.023 0.000 0.291 195 S C 1.598 176.152 174.600 -0.077 0.000 1.306 195 S CA 0.810 59.012 58.200 0.003 0.000 1.056 195 S CB 0.983 64.188 63.200 0.009 0.000 0.836 195 S HN 0.479 nan 8.310 nan 0.000 0.504 196 G N 2.123 110.885 108.800 -0.064 0.000 2.268 196 G HA2 -0.198 3.776 3.960 0.023 0.000 0.240 196 G HA3 -0.198 3.776 3.960 0.023 0.000 0.240 196 G C 0.463 175.384 174.900 0.034 0.000 1.010 196 G CA -0.021 45.047 45.100 -0.052 0.000 0.618 196 G HN 1.146 nan 8.290 nan 0.000 0.516 197 G N 1.236 110.070 108.800 0.057 0.000 2.667 197 G HA2 0.543 4.516 3.960 0.023 0.000 0.250 197 G HA3 0.543 4.516 3.960 0.023 0.000 0.250 197 G C -1.851 173.143 174.900 0.158 0.000 1.212 197 G CA 0.005 45.168 45.100 0.105 0.000 0.874 197 G HN 0.434 nan 8.290 nan 0.000 0.561 198 P HA 0.211 nan 4.420 nan 0.000 0.287 198 P C -1.361 176.094 177.300 0.258 0.000 1.270 198 P CA -0.403 62.838 63.100 0.236 0.000 0.844 198 P CB 1.581 33.434 31.700 0.255 0.000 1.068 199 H N 1.774 120.958 119.070 0.191 0.000 2.551 199 H HA 0.525 5.095 4.556 0.022 0.000 0.321 199 H C -0.604 174.818 175.328 0.157 0.000 1.028 199 H CA -0.679 55.455 56.048 0.144 0.000 1.215 199 H CB 0.718 30.540 29.762 0.099 0.000 1.414 199 H HN 0.242 nan 8.280 nan 0.000 0.480 200 V N 2.538 122.446 119.914 -0.009 0.000 2.914 200 V HA 0.672 4.806 4.120 0.023 0.000 0.314 200 V C -0.519 175.610 176.094 0.059 0.000 1.084 200 V CA -0.694 61.649 62.300 0.073 0.000 0.963 200 V CB 2.063 33.913 31.823 0.044 0.000 1.025 200 V HN 0.799 nan 8.190 nan 0.000 0.432 201 T N 3.485 118.104 114.554 0.107 0.000 2.786 201 T HA 0.449 4.813 4.350 0.023 0.000 0.283 201 T C -0.462 174.294 174.700 0.094 0.000 0.992 201 T CA -0.355 61.820 62.100 0.126 0.000 0.954 201 T CB 0.964 69.903 68.868 0.118 0.000 0.934 201 T HN 1.055 nan 8.240 nan 0.000 0.440 202 E N 2.272 122.553 120.200 0.134 0.000 2.194 202 E HA 0.456 4.819 4.350 0.023 0.000 0.284 202 E C -1.016 175.635 176.600 0.085 0.000 1.035 202 E CA -0.781 55.666 56.400 0.079 0.000 0.836 202 E CB 0.830 30.574 29.700 0.073 0.000 1.070 202 E HN 0.220 nan 8.360 nan 0.000 0.401 203 V N 4.021 123.956 119.914 0.036 0.000 2.304 203 V HA 0.106 4.239 4.120 0.023 0.000 0.278 203 V C -0.169 175.953 176.094 0.046 0.000 1.018 203 V CA -0.725 61.590 62.300 0.025 0.000 0.814 203 V CB 0.086 31.745 31.823 -0.273 0.000 1.021 203 V HN 0.957 nan 8.190 nan 0.000 0.440 204 E N 3.691 123.915 120.200 0.039 0.000 2.210 204 E HA -0.264 4.100 4.350 0.023 0.000 0.201 204 E C 1.308 177.915 176.600 0.012 0.000 1.339 204 E CA 0.693 57.107 56.400 0.023 0.000 0.699 204 E CB -1.182 28.537 29.700 0.031 0.000 1.126 204 E HN 1.406 nan 8.360 nan 0.000 0.355 205 G N -0.606 108.194 108.800 0.001 0.000 2.179 205 G HA2 -0.337 3.637 3.960 0.023 0.000 0.260 205 G HA3 -0.337 3.637 3.960 0.023 0.000 0.260 205 G C 0.301 175.181 174.900 -0.034 0.000 0.977 205 G CA 0.490 45.579 45.100 -0.019 0.000 0.641 205 G HN 0.384 nan 8.290 nan 0.000 0.533 206 T N 1.356 115.890 114.554 -0.034 0.000 2.812 206 T HA 0.617 4.980 4.350 0.023 0.000 0.282 206 T C -0.003 174.565 174.700 -0.220 0.000 0.990 206 T CA 0.061 62.082 62.100 -0.133 0.000 0.960 206 T CB 1.748 70.547 68.868 -0.114 0.000 0.948 206 T HN 0.254 nan 8.240 nan 0.000 0.438 207 S N 2.693 118.149 115.700 -0.407 0.000 2.525 207 S HA 0.666 5.149 4.470 0.023 0.000 0.278 207 S C -0.793 173.371 174.600 -0.727 0.000 1.234 207 S CA -0.569 57.352 58.200 -0.467 0.000 1.058 207 S CB 0.215 63.028 63.200 -0.645 0.000 0.983 207 S HN 0.487 nan 8.310 nan 0.000 0.495 208 F N 1.463 121.239 119.950 -0.290 0.000 2.520 208 F HA 0.444 4.984 4.527 0.022 0.000 0.322 208 F C -0.172 175.576 175.800 -0.086 0.000 1.103 208 F CA -1.092 56.813 58.000 -0.159 0.000 0.926 208 F CB 1.127 40.111 39.000 -0.027 0.000 1.154 208 F HN 0.318 nan 8.300 nan 0.000 0.453 209 L N 2.786 124.070 121.223 0.102 0.000 2.433 209 L HA 0.254 4.608 4.340 0.023 0.000 0.275 209 L C 0.930 177.940 176.870 0.234 0.000 1.128 209 L CA 0.705 55.622 54.840 0.129 0.000 0.875 209 L CB 0.267 42.389 42.059 0.106 0.000 1.171 209 L HN 0.851 nan 8.230 nan 0.000 0.463 210 T N 0.681 115.407 114.554 0.286 0.000 2.971 210 T HA 0.566 4.929 4.350 0.023 0.000 0.252 210 T C 0.598 175.492 174.700 0.322 0.000 1.022 210 T CA 0.189 62.453 62.100 0.274 0.000 0.980 210 T CB 0.353 69.380 68.868 0.264 0.000 1.044 210 T HN 0.715 nan 8.240 nan 0.000 0.501 211 G N 0.464 109.512 108.800 0.414 0.000 2.649 211 G HA2 0.648 4.622 3.960 0.023 0.000 0.290 211 G HA3 0.648 4.622 3.960 0.023 0.000 0.290 211 G C -2.035 173.071 174.900 0.345 0.000 1.426 211 G CA -1.006 44.349 45.100 0.425 0.000 0.794 211 G HN 0.304 nan 8.290 nan 0.000 0.483 212 I N 0.714 121.445 120.570 0.269 0.000 2.465 212 I HA 0.347 4.531 4.170 0.023 0.000 0.291 212 I C -0.055 176.174 176.117 0.186 0.000 1.014 212 I CA -0.784 60.642 61.300 0.210 0.000 1.093 212 I CB 2.175 40.244 38.000 0.116 0.000 1.267 212 I HN 0.277 nan 8.210 nan 0.000 0.431 213 I N 4.714 125.394 120.570 0.184 0.000 2.662 213 I HA -0.063 4.121 4.170 0.023 0.000 0.285 213 I C 1.081 177.153 176.117 -0.074 0.000 1.161 213 I CA 0.856 62.142 61.300 -0.025 0.000 1.415 213 I CB 0.759 38.792 38.000 0.056 0.000 1.385 213 I HN 0.698 nan 8.210 nan 0.000 0.552 214 S N 7.283 122.858 115.700 -0.208 0.000 3.249 214 S HA 0.283 4.767 4.470 0.023 0.000 0.237 214 S C -0.379 174.286 174.600 0.108 0.000 1.007 214 S CA -0.321 57.910 58.200 0.052 0.000 0.811 214 S CB 0.538 63.797 63.200 0.098 0.000 0.832 214 S HN 0.752 nan 8.310 nan 0.000 0.573 215 W N -0.105 121.004 121.300 -0.317 0.000 2.923 215 W HA 0.628 5.303 4.660 0.025 0.000 0.373 215 W C -0.451 175.887 176.519 -0.302 0.000 1.205 215 W CA -0.434 56.675 57.345 -0.395 0.000 1.180 215 W CB 0.296 29.350 29.460 -0.677 0.000 1.477 215 W HN 0.541 nan 8.180 nan 0.000 0.581 216 G N 0.209 109.067 108.800 0.096 0.000 2.342 216 G HA2 0.437 4.410 3.960 0.023 0.000 0.297 216 G HA3 0.437 4.410 3.960 0.023 0.000 0.297 216 G C -2.058 172.955 174.900 0.190 0.000 1.313 216 G CA -0.865 44.227 45.100 -0.013 0.000 0.830 216 G HN 0.531 nan 8.290 nan 0.000 0.506 220 c N 1.291 119.956 118.600 0.108 0.000 3.421 220 c HA 0.688 5.272 4.570 0.023 0.000 0.194 220 c C -1.029 173.069 174.090 0.014 0.000 1.418 220 c CA -0.345 56.035 56.329 0.086 0.000 1.226 220 c CB -0.733 41.875 42.510 0.164 0.000 1.875 220 c HN 0.519 nan 8.230 nan 0.000 0.561 221 M N 1.453 120.999 119.600 -0.089 0.000 2.564 221 M HA 0.190 4.684 4.480 0.023 0.000 0.278 221 M C -0.859 175.367 176.300 -0.124 0.000 0.975 221 M CA -0.629 54.603 55.300 -0.114 0.000 0.850 221 M CB 0.925 33.447 32.600 -0.131 0.000 1.845 221 M HN 0.371 nan 8.290 nan 0.000 0.561 222 K N 1.249 121.589 120.400 -0.101 0.000 2.451 222 K HA 0.479 4.813 4.320 0.023 0.000 0.280 222 K C 1.071 177.591 176.600 -0.133 0.000 1.020 222 K CA 1.744 57.968 56.287 -0.104 0.000 1.008 222 K CB 0.170 32.632 32.500 -0.062 0.000 0.917 222 K HN 1.073 nan 8.250 nan 0.000 0.478 223 G N 2.704 111.386 108.800 -0.198 0.000 2.217 223 G HA2 -0.189 3.785 3.960 0.023 0.000 0.246 223 G HA3 -0.189 3.785 3.960 0.023 0.000 0.246 223 G C -0.297 174.395 174.900 -0.346 0.000 0.990 223 G CA 0.053 45.031 45.100 -0.202 0.000 0.627 223 G HN 0.540 nan 8.290 nan 0.000 0.522 224 K N -0.422 119.717 120.400 -0.435 0.000 2.221 224 K HA 0.805 5.139 4.320 0.023 0.000 0.243 224 K C -0.944 175.268 176.600 -0.647 0.000 0.968 224 K CA -0.638 55.418 56.287 -0.385 0.000 0.846 224 K CB 1.620 34.022 32.500 -0.163 0.000 1.141 224 K HN 0.189 nan 8.250 nan 0.000 0.434 225 Y N -1.515 118.771 120.300 -0.023 0.000 2.609 225 Y HA 0.429 4.992 4.550 0.022 0.000 0.342 225 Y C 0.761 176.594 175.900 -0.111 0.000 1.058 225 Y CA -1.066 57.017 58.100 -0.030 0.000 1.055 225 Y CB 1.716 40.166 38.460 -0.017 0.000 1.292 225 Y HN 0.696 nan 8.280 nan 0.000 0.476 226 G N 1.836 110.705 108.800 0.115 0.000 2.467 226 G HA2 0.492 4.465 3.960 0.023 0.000 0.257 226 G HA3 0.492 4.465 3.960 0.023 0.000 0.257 226 G C -0.849 173.843 174.900 -0.345 0.000 1.227 226 G CA -0.324 44.692 45.100 -0.140 0.000 0.835 226 G HN 0.334 nan 8.290 nan 0.000 0.556 227 I N 1.072 121.156 120.570 -0.810 0.000 2.441 227 I HA 0.402 4.586 4.170 0.023 0.000 0.295 227 I C -0.886 174.577 176.117 -1.091 0.000 0.994 227 I CA -1.311 59.440 61.300 -0.915 0.000 1.144 227 I CB 1.232 38.274 38.000 -1.596 0.000 1.314 227 I HN 0.360 nan 8.210 nan 0.000 0.445 228 Y N 2.211 122.089 120.300 -0.703 0.000 2.499 228 Y HA 0.387 4.951 4.550 0.024 0.000 0.347 228 Y C 0.707 176.318 175.900 -0.481 0.000 0.987 228 Y CA -0.898 56.778 58.100 -0.708 0.000 1.044 228 Y CB 1.692 39.323 38.460 -1.382 0.000 1.245 228 Y HN 0.414 nan 8.280 nan 0.000 0.461 229 T N 2.944 117.468 114.554 -0.050 0.000 2.834 229 T HA 0.069 4.432 4.350 0.023 0.000 0.298 229 T C 0.033 174.877 174.700 0.240 0.000 0.966 229 T CA -0.527 61.633 62.100 0.100 0.000 1.141 229 T CB 0.136 69.046 68.868 0.071 0.000 0.905 229 T HN 0.376 nan 8.240 nan 0.000 0.535 230 K N 4.014 124.625 120.400 0.352 0.000 2.228 230 K HA 0.169 4.502 4.320 0.023 0.000 0.284 230 K C 1.025 177.849 176.600 0.373 0.000 1.088 230 K CA -0.313 56.228 56.287 0.424 0.000 0.941 230 K CB 0.035 32.718 32.500 0.305 0.000 1.158 230 K HN 0.377 nan 8.250 nan 0.000 0.438 231 V N 2.801 122.929 119.914 0.356 0.000 2.469 231 V HA -0.288 3.846 4.120 0.023 0.000 0.251 231 V C 2.223 178.460 176.094 0.237 0.000 1.064 231 V CA 2.216 64.723 62.300 0.345 0.000 1.066 231 V CB -0.464 31.531 31.823 0.286 0.000 0.667 231 V HN 0.919 nan 8.190 nan 0.000 0.461 232 S N 0.665 116.436 115.700 0.118 0.000 2.400 232 S HA -0.243 4.240 4.470 0.023 0.000 0.232 232 S C 1.929 176.508 174.600 -0.035 0.000 1.025 232 S CA 1.102 59.318 58.200 0.026 0.000 0.993 232 S CB -0.474 62.699 63.200 -0.045 0.000 0.808 232 S HN 0.564 nan 8.310 nan 0.000 0.478 233 R N -0.096 120.322 120.500 -0.136 0.000 2.280 233 R HA 0.086 4.439 4.340 0.023 0.000 0.207 233 R C 0.503 176.445 176.300 -0.597 0.000 1.043 233 R CA 0.806 56.664 56.100 -0.402 0.000 1.006 233 R CB -0.446 29.491 30.300 -0.605 0.000 0.885 233 R HN 0.645 nan 8.270 nan 0.000 0.467 234 Y N -0.885 119.482 120.300 0.111 0.000 2.527 234 Y HA 0.041 4.606 4.550 0.026 0.000 0.247 234 Y C 1.959 178.033 175.900 0.291 0.000 1.138 234 Y CA -0.470 57.754 58.100 0.208 0.000 1.228 234 Y CB 0.045 38.620 38.460 0.190 0.000 1.252 234 Y HN -0.206 nan 8.280 nan 0.000 0.531 235 V N -1.696 118.376 119.914 0.263 0.000 2.490 235 V HA -0.221 3.912 4.120 0.023 0.000 0.250 235 V C 1.693 177.898 176.094 0.186 0.000 1.061 235 V CA 2.152 64.582 62.300 0.216 0.000 1.064 235 V CB -0.307 31.600 31.823 0.141 0.000 0.670 235 V HN 0.267 nan 8.190 nan 0.000 0.461 236 N N -0.196 118.613 118.700 0.182 0.000 2.188 236 N HA -0.145 4.608 4.740 0.023 0.000 0.184 236 N C 1.300 176.932 175.510 0.203 0.000 1.018 236 N CA 1.969 55.110 53.050 0.151 0.000 0.858 236 N CB -0.679 37.887 38.487 0.131 0.000 0.989 236 N HN 0.842 nan 8.380 nan 0.000 0.426 237 W N 1.960 123.331 121.300 0.117 0.000 2.381 237 W HA 0.067 4.737 4.660 0.016 0.000 0.301 237 W C 1.827 178.385 176.519 0.066 0.000 1.205 237 W CA 0.921 58.348 57.345 0.136 0.000 1.285 237 W CB -0.367 29.270 29.460 0.294 0.000 1.133 237 W HN -0.085 nan 8.180 nan 0.000 0.521 238 I N 1.036 121.664 120.570 0.096 0.000 2.127 238 I HA -0.364 3.819 4.170 0.023 0.000 0.241 238 I C 2.408 178.358 176.117 -0.280 0.000 1.075 238 I CA 1.852 63.026 61.300 -0.211 0.000 1.334 238 I CB -0.753 37.274 38.000 0.045 0.000 1.040 238 I HN -0.043 nan 8.210 nan 0.000 0.405 239 K N 0.470 120.799 120.400 -0.118 0.000 2.063 239 K HA -0.256 4.078 4.320 0.023 0.000 0.208 239 K C 2.069 178.558 176.600 -0.184 0.000 1.048 239 K CA 1.653 57.866 56.287 -0.123 0.000 0.928 239 K CB -0.241 32.238 32.500 -0.035 0.000 0.713 239 K HN 0.371 nan 8.250 nan 0.000 0.442 240 E N 0.881 120.976 120.200 -0.175 0.000 2.150 240 E HA -0.162 4.202 4.350 0.023 0.000 0.193 240 E C 1.404 177.822 176.600 -0.302 0.000 0.985 240 E CA 0.989 57.281 56.400 -0.180 0.000 0.814 240 E CB 0.338 29.980 29.700 -0.098 0.000 0.752 240 E HN 0.040 nan 8.360 nan 0.000 0.466 241 K N -0.262 119.832 120.400 -0.511 0.000 2.356 241 K HA 0.017 4.350 4.320 0.023 0.000 0.195 241 K C 1.635 177.635 176.600 -1.000 0.000 1.037 241 K CA 1.106 56.988 56.287 -0.674 0.000 1.014 241 K CB 0.599 32.570 32.500 -0.883 0.000 0.815 241 K HN 0.203 nan 8.250 nan 0.000 0.507 242 T N -1.675 112.293 114.554 -0.976 0.000 3.176 242 T HA 0.243 4.607 4.350 0.023 0.000 0.263 242 T C 0.263 174.641 174.700 -0.535 0.000 1.021 242 T CA -0.521 60.785 62.100 -1.323 0.000 0.905 242 T CB 0.038 68.251 68.868 -1.091 0.000 1.057 242 T HN -0.114 nan 8.240 nan 0.000 0.558 243 K N 1.689 121.909 120.400 -0.300 0.000 2.448 243 K HA 0.308 4.642 4.320 0.023 0.000 0.278 243 K C -0.227 176.383 176.600 0.018 0.000 1.009 243 K CA -0.046 56.179 56.287 -0.103 0.000 0.995 243 K CB 0.583 33.036 32.500 -0.077 0.000 0.917 243 K HN 0.344 nan 8.250 nan 0.000 0.481 244 L N 1.962 123.217 121.223 0.053 0.000 2.334 244 L HA 0.264 4.617 4.340 0.023 0.000 0.277 244 L C 0.719 177.626 176.870 0.062 0.000 1.075 244 L CA -0.416 54.482 54.840 0.098 0.000 0.804 244 L CB 1.500 43.616 42.059 0.095 0.000 1.174 244 L HN 0.681 nan 8.230 nan 0.000 0.438 245 T N 0.000 114.594 114.554 0.066 0.000 3.816 245 T HA 0.000 4.364 4.350 0.023 0.000 0.228 245 T CA 0.000 62.127 62.100 0.044 0.000 1.349 245 T CB 0.000 68.894 68.868 0.044 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658