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 1y0b_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXEALKRK IEEEGVVLSD QVLKVDSFLN HQIDPLLXQR IGDEFASRFA DATA SEQUENCE KDGITKIVTI ESSGIAPAVX TGLKLGVPVV FARKHKSLTL TDNLLTASVY DATA SEQUENCE SFXXXTESQI AVSGTHLSDQ DHVLIIDDFL ANGQAAHGLV SIVKQAGASI DATA SEQUENCE AGIGIVIEKS FQPGRDELVK LGYRVESLAR IQSLEEGKVS FV 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.560 174.600 -0.067 0.000 1.055 -2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 -2 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 -1 N N 2.036 120.692 118.700 -0.074 0.000 2.347 -1 N HA 0.665 5.405 4.740 -0.000 0.000 0.253 -1 N C 0.589 176.036 175.510 -0.104 0.000 1.274 -1 N CA -0.177 52.823 53.050 -0.083 0.000 0.941 -1 N CB 0.051 38.489 38.487 -0.081 0.000 1.200 -1 N HN 1.152 nan 8.380 nan 0.000 0.514 3 A N 1.559 124.291 122.820 -0.147 0.000 1.902 3 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 3 A C 2.161 179.631 177.584 -0.191 0.000 1.181 3 A CA 1.622 53.568 52.037 -0.151 0.000 0.623 3 A CB -0.407 18.511 19.000 -0.138 0.000 0.818 3 A HN 0.180 nan 8.150 nan 0.000 0.443 4 L N -0.070 121.038 121.223 -0.192 0.000 1.994 4 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 4 L C 2.231 179.007 176.870 -0.157 0.000 1.071 4 L CA 2.373 57.100 54.840 -0.188 0.000 0.745 4 L CB -0.628 41.348 42.059 -0.138 0.000 0.892 4 L HN 0.352 nan 8.230 nan 0.000 0.431 5 K N -0.763 119.505 120.400 -0.219 0.000 2.063 5 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 5 K C 2.221 178.787 176.600 -0.056 0.000 1.048 5 K CA 1.821 57.933 56.287 -0.292 0.000 0.928 5 K CB -0.213 31.859 32.500 -0.714 0.000 0.713 5 K HN 0.202 nan 8.250 nan 0.000 0.442 6 R N 1.133 121.574 120.500 -0.099 0.000 2.081 6 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 6 R C 2.165 178.431 176.300 -0.057 0.000 1.131 6 R CA 1.404 57.475 56.100 -0.049 0.000 0.960 6 R CB -0.178 30.078 30.300 -0.075 0.000 0.856 6 R HN -0.016 nan 8.270 nan 0.000 0.436 7 K N 0.521 120.818 120.400 -0.172 0.000 2.057 7 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 7 K C 1.713 178.242 176.600 -0.118 0.000 1.049 7 K CA 1.336 57.429 56.287 -0.324 0.000 0.931 7 K CB -0.184 31.834 32.500 -0.804 0.000 0.714 7 K HN 0.100 nan 8.250 nan 0.000 0.440 8 I N 0.645 121.258 120.570 0.071 0.000 2.179 8 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 8 I C 1.986 178.251 176.117 0.247 0.000 1.088 8 I CA 1.549 63.045 61.300 0.326 0.000 1.357 8 I CB -0.226 38.038 38.000 0.440 0.000 1.051 8 I HN 0.276 nan 8.210 nan 0.000 0.409 9 E N 0.398 120.725 120.200 0.211 0.000 2.150 9 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 9 E C 2.032 178.695 176.600 0.105 0.000 0.985 9 E CA 1.074 57.569 56.400 0.158 0.000 0.814 9 E CB -0.017 29.786 29.700 0.171 0.000 0.752 9 E HN 0.554 nan 8.360 nan 0.000 0.466 10 E N 0.572 120.821 120.200 0.083 0.000 2.051 10 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 10 E C 1.574 178.228 176.600 0.090 0.000 0.979 10 E CA 0.871 57.307 56.400 0.061 0.000 0.803 10 E CB 0.193 29.905 29.700 0.020 0.000 0.761 10 E HN 0.198 nan 8.360 nan 0.000 0.451 11 E N -0.115 120.171 120.200 0.144 0.000 2.485 11 E HA 0.128 4.478 4.350 -0.000 0.000 0.213 11 E C 0.531 177.271 176.600 0.233 0.000 0.923 11 E CA -0.161 56.358 56.400 0.199 0.000 1.054 11 E CB 1.083 30.949 29.700 0.277 0.000 1.077 11 E HN 0.056 nan 8.360 nan 0.000 0.509 12 G N 1.371 110.327 108.800 0.259 0.000 2.442 12 G HA2 0.335 4.295 3.960 -0.000 0.000 0.249 12 G HA3 0.335 4.295 3.960 -0.000 0.000 0.249 12 G C -0.297 174.678 174.900 0.125 0.000 1.263 12 G CA -0.203 45.022 45.100 0.208 0.000 0.846 12 G HN -0.061 nan 8.290 nan 0.000 0.555 13 V N 2.322 122.291 119.914 0.092 0.000 2.487 13 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 13 V C 0.056 176.180 176.094 0.049 0.000 1.028 13 V CA -0.751 61.586 62.300 0.061 0.000 0.860 13 V CB 1.803 33.654 31.823 0.047 0.000 0.991 13 V HN 0.559 nan 8.190 nan 0.000 0.427 14 V N 6.567 126.503 119.914 0.036 0.000 2.408 14 V HA 0.355 4.475 4.120 -0.000 0.000 0.267 14 V C 0.007 176.110 176.094 0.016 0.000 1.047 14 V CA -0.233 62.083 62.300 0.027 0.000 0.937 14 V CB 0.902 32.732 31.823 0.011 0.000 0.999 14 V HN 0.604 nan 8.190 nan 0.000 0.472 15 L N 3.914 125.146 121.223 0.014 0.000 2.295 15 L HA 0.421 4.761 4.340 -0.000 0.000 0.285 15 L C 1.053 177.926 176.870 0.005 0.000 1.035 15 L CA -0.456 54.388 54.840 0.006 0.000 0.806 15 L CB 1.487 43.546 42.059 -0.000 0.000 1.214 15 L HN 0.763 nan 8.230 nan 0.000 0.426 16 S N 1.462 117.163 115.700 0.002 0.000 3.477 16 S HA -0.215 4.255 4.470 -0.000 0.000 0.357 16 S C 0.373 174.972 174.600 -0.001 0.000 1.083 16 S CA 0.989 59.189 58.200 0.001 0.000 1.042 16 S CB -1.226 61.977 63.200 0.005 0.000 0.911 16 S HN 0.991 nan 8.310 nan 0.000 0.490 17 D N -0.932 119.463 120.400 -0.009 0.000 2.955 17 D HA -0.209 4.431 4.640 -0.000 0.000 0.226 17 D C 0.700 176.986 176.300 -0.022 0.000 1.178 17 D CA 1.472 55.456 54.000 -0.028 0.000 0.808 17 D CB -0.522 40.250 40.800 -0.047 0.000 1.099 17 D HN 0.723 nan 8.370 nan 0.000 0.421 18 Q N -0.951 118.865 119.800 0.026 0.000 2.024 18 Q HA 0.097 4.437 4.340 -0.000 0.000 0.227 18 Q C -0.334 175.735 176.000 0.114 0.000 0.720 18 Q CA 0.310 56.168 55.803 0.091 0.000 0.884 18 Q CB 1.451 30.243 28.738 0.090 0.000 1.212 18 Q HN 0.128 nan 8.270 nan 0.000 0.450 19 V N 2.386 122.330 119.914 0.050 0.000 2.495 19 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 19 V C -0.533 175.571 176.094 0.015 0.000 1.031 19 V CA -0.709 61.591 62.300 0.001 0.000 0.871 19 V CB 1.737 33.537 31.823 -0.038 0.000 0.988 19 V HN 0.199 nan 8.190 nan 0.000 0.432 20 L N 5.427 126.662 121.223 0.019 0.000 2.257 20 L HA 0.493 4.833 4.340 -0.000 0.000 0.290 20 L C 0.033 176.937 176.870 0.056 0.000 1.044 20 L CA 0.018 54.913 54.840 0.091 0.000 0.810 20 L CB 0.833 43.032 42.059 0.233 0.000 1.193 20 L HN 0.645 nan 8.230 nan 0.000 0.425 21 K N 4.626 125.052 120.400 0.043 0.000 2.267 21 K HA 0.455 4.775 4.320 -0.000 0.000 0.282 21 K C -0.393 176.221 176.600 0.024 0.000 1.078 21 K CA -0.383 55.914 56.287 0.018 0.000 0.903 21 K CB 0.636 33.141 32.500 0.008 0.000 1.111 21 K HN 0.595 nan 8.250 nan 0.000 0.475 22 V N 1.015 120.907 119.914 -0.038 0.000 2.727 22 V HA 0.239 4.359 4.120 -0.000 0.000 0.336 22 V C -0.115 175.769 176.094 -0.350 0.000 1.228 22 V CA -0.586 61.547 62.300 -0.278 0.000 1.270 22 V CB 0.582 32.093 31.823 -0.520 0.000 1.486 22 V HN 0.642 nan 8.190 nan 0.000 0.638 23 D N 1.837 122.166 120.400 -0.119 0.000 2.312 23 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 23 D C 2.334 178.623 176.300 -0.018 0.000 0.964 23 D CA 1.740 55.723 54.000 -0.027 0.000 0.877 23 D CB 0.254 41.093 40.800 0.064 0.000 0.924 23 D HN 0.745 nan 8.370 nan 0.000 0.515 24 S N -0.573 115.115 115.700 -0.020 0.000 2.489 24 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 24 S C 1.365 176.059 174.600 0.158 0.000 0.995 24 S CA 0.339 58.588 58.200 0.082 0.000 0.934 24 S CB -0.411 62.886 63.200 0.162 0.000 0.771 24 S HN 0.454 nan 8.310 nan 0.000 0.522 25 F N -2.160 117.817 119.950 0.044 0.000 2.925 25 F HA 0.585 5.112 4.527 0.000 0.000 0.359 25 F C 0.919 176.741 175.800 0.036 0.000 1.038 25 F CA -0.749 57.269 58.000 0.029 0.000 1.130 25 F CB 0.187 39.200 39.000 0.022 0.000 1.093 25 F HN 0.170 nan 8.300 nan 0.000 0.561 26 L N 0.618 121.658 121.223 -0.305 0.000 2.641 26 L HA 0.495 4.835 4.340 -0.000 0.000 0.207 26 L C 0.950 177.794 176.870 -0.043 0.000 1.049 26 L CA 1.000 55.757 54.840 -0.138 0.000 0.866 26 L CB -0.142 41.773 42.059 -0.240 0.000 1.264 26 L HN 0.017 nan 8.230 nan 0.000 0.483 27 N N -1.619 117.053 118.700 -0.047 0.000 2.205 27 N HA 0.057 4.796 4.740 -0.000 0.000 0.201 27 N C 0.368 175.939 175.510 0.102 0.000 1.128 27 N CA 0.412 53.482 53.050 0.033 0.000 0.867 27 N CB 0.797 39.306 38.487 0.036 0.000 0.996 27 N HN 0.470 nan 8.380 nan 0.000 0.503 28 H N -0.200 118.847 119.070 -0.038 0.000 1.785 28 H HA 0.189 4.745 4.556 -0.000 0.000 0.135 28 H C -0.311 175.010 175.328 -0.013 0.000 1.141 28 H CA 0.202 56.236 56.048 -0.023 0.000 1.104 28 H CB 0.341 30.089 29.762 -0.023 0.000 0.672 28 H HN -0.044 nan 8.280 nan 0.000 0.274 29 Q N 1.368 121.101 119.800 -0.110 0.000 2.259 29 Q HA 0.498 4.838 4.340 -0.000 0.000 0.249 29 Q C -0.853 175.141 176.000 -0.010 0.000 0.914 29 Q CA -0.436 55.301 55.803 -0.108 0.000 0.904 29 Q CB 0.827 29.517 28.738 -0.081 0.000 1.213 29 Q HN 0.448 nan 8.270 nan 0.000 0.428 30 I N 2.756 123.328 120.570 0.004 0.000 2.433 30 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 30 I C -0.704 175.451 176.117 0.063 0.000 1.001 30 I CA -0.811 60.517 61.300 0.046 0.000 1.119 30 I CB 1.789 39.805 38.000 0.026 0.000 1.289 30 I HN 0.595 nan 8.210 nan 0.000 0.438 31 D N 8.506 128.974 120.400 0.114 0.000 2.411 31 D HA 0.244 4.884 4.640 -0.000 0.000 0.225 31 D C -1.789 174.542 176.300 0.052 0.000 1.156 31 D CA -2.128 51.920 54.000 0.082 0.000 0.874 31 D CB 1.612 42.471 40.800 0.099 0.000 1.034 31 D HN 0.183 nan 8.370 nan 0.000 0.502 32 P HA -0.094 nan 4.420 nan 0.000 0.217 32 P C 1.565 178.871 177.300 0.010 0.000 1.150 32 P CA 0.166 63.278 63.100 0.019 0.000 0.832 32 P CB 0.345 32.051 31.700 0.010 0.000 0.787 33 L N -1.200 120.024 121.223 0.002 0.000 2.017 33 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 33 L C 1.247 178.105 176.870 -0.019 0.000 1.073 33 L CA 1.326 56.159 54.840 -0.011 0.000 0.745 33 L CB -1.288 40.761 42.059 -0.018 0.000 0.894 33 L HN -0.090 nan 8.230 nan 0.000 0.432 37 R N 0.872 121.350 120.500 -0.037 0.000 2.091 37 R HA -0.040 4.300 4.340 -0.000 0.000 0.238 37 R C 2.131 178.370 176.300 -0.101 0.000 1.136 37 R CA 1.699 57.761 56.100 -0.064 0.000 0.959 37 R CB -0.303 29.951 30.300 -0.077 0.000 0.856 37 R HN 0.397 nan 8.270 nan 0.000 0.437 38 I N 0.052 120.553 120.570 -0.116 0.000 2.179 38 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 38 I C 2.582 178.583 176.117 -0.193 0.000 1.088 38 I CA 1.603 62.770 61.300 -0.222 0.000 1.357 38 I CB -0.739 37.171 38.000 -0.151 0.000 1.051 38 I HN 0.280 nan 8.210 nan 0.000 0.409 39 G N 0.254 109.056 108.800 0.004 0.000 2.422 39 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 39 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 39 G C 1.213 176.171 174.900 0.096 0.000 1.146 39 G CA 0.992 46.168 45.100 0.126 0.000 0.769 39 G HN 0.291 nan 8.290 nan 0.000 0.547 40 D N 0.099 120.514 120.400 0.024 0.000 2.144 40 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 40 D C 2.325 178.633 176.300 0.014 0.000 0.978 40 D CA 1.116 55.129 54.000 0.022 0.000 0.833 40 D CB -0.128 40.670 40.800 -0.004 0.000 0.961 40 D HN 0.357 nan 8.370 nan 0.000 0.470 41 E N 0.102 120.266 120.200 -0.061 0.000 2.047 41 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 41 E C 1.913 178.522 176.600 0.015 0.000 0.987 41 E CA 0.998 57.343 56.400 -0.093 0.000 0.799 41 E CB -0.552 29.012 29.700 -0.226 0.000 0.752 41 E HN 0.337 nan 8.360 nan 0.000 0.449 42 F N 0.346 120.342 119.950 0.078 0.000 2.095 42 F HA -0.222 4.305 4.527 0.000 0.000 0.298 42 F C 2.389 178.322 175.800 0.222 0.000 1.104 42 F CA 0.705 58.802 58.000 0.161 0.000 1.232 42 F CB -0.360 38.696 39.000 0.093 0.000 0.987 42 F HN 0.172 nan 8.300 nan 0.000 0.475 43 A N 0.093 123.106 122.820 0.321 0.000 1.902 43 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 43 A C 2.277 179.971 177.584 0.184 0.000 1.181 43 A CA 2.080 54.252 52.037 0.225 0.000 0.623 43 A CB -1.157 17.926 19.000 0.138 0.000 0.818 43 A HN 0.437 nan 8.150 nan 0.000 0.443 44 S N -0.063 115.711 115.700 0.124 0.000 2.382 44 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 44 S C 1.967 176.592 174.600 0.042 0.000 1.027 44 S CA 1.216 59.455 58.200 0.065 0.000 0.991 44 S CB -0.493 62.722 63.200 0.025 0.000 0.823 44 S HN 0.617 nan 8.310 nan 0.000 0.469 45 R N -0.286 120.248 120.500 0.057 0.000 2.148 45 R HA 0.112 4.452 4.340 -0.000 0.000 0.227 45 R C 0.676 176.779 176.300 -0.329 0.000 1.103 45 R CA 1.315 57.340 56.100 -0.124 0.000 0.983 45 R CB -0.287 29.946 30.300 -0.111 0.000 0.874 45 R HN 0.525 nan 8.270 nan 0.000 0.451 46 F N -0.961 119.029 119.950 0.066 0.000 2.683 46 F HA 0.335 4.862 4.527 0.000 0.000 0.306 46 F C 1.633 177.463 175.800 0.049 0.000 1.102 46 F CA -0.371 57.661 58.000 0.053 0.000 1.244 46 F CB 0.486 39.509 39.000 0.037 0.000 1.029 46 F HN -0.066 nan 8.300 nan 0.000 0.545 47 A N 0.180 123.089 122.820 0.149 0.000 2.019 47 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 47 A C 1.854 179.490 177.584 0.087 0.000 1.164 47 A CA 1.340 53.441 52.037 0.106 0.000 0.644 47 A CB -0.286 18.754 19.000 0.067 0.000 0.805 47 A HN 0.301 nan 8.150 nan 0.000 0.449 48 K N -0.454 119.991 120.400 0.074 0.000 2.593 48 K HA 0.148 4.468 4.320 -0.000 0.000 0.208 48 K C -0.492 176.159 176.600 0.086 0.000 1.051 48 K CA -0.043 56.280 56.287 0.060 0.000 1.111 48 K CB 0.437 32.953 32.500 0.028 0.000 0.849 48 K HN 0.319 nan 8.250 nan 0.000 0.479 49 D N 0.357 120.846 120.400 0.148 0.000 2.398 49 D HA 0.035 4.675 4.640 -0.000 0.000 0.210 49 D C 0.831 177.283 176.300 0.253 0.000 1.094 49 D CA 0.239 54.372 54.000 0.221 0.000 0.839 49 D CB 1.004 42.013 40.800 0.349 0.000 0.963 49 D HN 0.416 nan 8.370 nan 0.000 0.506 50 G N 2.193 111.096 108.800 0.172 0.000 2.249 50 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 50 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 50 G C 0.451 175.481 174.900 0.216 0.000 1.036 50 G CA -0.286 44.900 45.100 0.143 0.000 0.824 50 G HN 0.240 nan 8.290 nan 0.000 0.504 51 I N 1.189 121.882 120.570 0.205 0.000 2.752 51 I HA 0.072 4.242 4.170 -0.000 0.000 0.289 51 I C 1.835 177.999 176.117 0.078 0.000 1.197 51 I CA 1.611 62.981 61.300 0.117 0.000 1.432 51 I CB 0.235 38.255 38.000 0.032 0.000 1.359 51 I HN 0.415 nan 8.210 nan 0.000 0.571 52 T N 2.367 116.958 114.554 0.061 0.000 2.971 52 T HA 0.224 4.574 4.350 -0.000 0.000 0.252 52 T C 0.559 175.263 174.700 0.007 0.000 1.022 52 T CA -0.126 61.998 62.100 0.040 0.000 0.980 52 T CB 0.712 69.612 68.868 0.054 0.000 1.044 52 T HN 0.581 nan 8.240 nan 0.000 0.501 53 K N -0.013 120.374 120.400 -0.022 0.000 2.578 53 K HA 0.608 4.928 4.320 -0.000 0.000 0.269 53 K C -2.091 174.456 176.600 -0.090 0.000 0.941 53 K CA -0.812 55.448 56.287 -0.044 0.000 0.847 53 K CB 2.120 34.601 32.500 -0.031 0.000 1.397 53 K HN 0.141 nan 8.250 nan 0.000 0.422 54 I N 2.905 123.421 120.570 -0.090 0.000 2.460 54 I HA 0.412 4.582 4.170 -0.000 0.000 0.298 54 I C -0.685 175.371 176.117 -0.101 0.000 0.989 54 I CA -1.094 60.130 61.300 -0.127 0.000 1.173 54 I CB 1.969 39.897 38.000 -0.120 0.000 1.338 54 I HN 0.195 nan 8.210 nan 0.000 0.456 55 V N 4.756 124.594 119.914 -0.126 0.000 2.540 55 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 55 V C -0.088 175.950 176.094 -0.093 0.000 1.035 55 V CA -0.269 61.976 62.300 -0.091 0.000 0.873 55 V CB 1.925 33.690 31.823 -0.097 0.000 0.992 55 V HN 0.860 nan 8.190 nan 0.000 0.428 56 T N 4.045 118.580 114.554 -0.032 0.000 2.626 56 T HA 0.736 5.086 4.350 -0.000 0.000 0.279 56 T C -1.629 173.093 174.700 0.036 0.000 0.983 56 T CA -0.441 61.646 62.100 -0.021 0.000 1.059 56 T CB 1.642 70.501 68.868 -0.016 0.000 1.396 56 T HN 0.566 nan 8.240 nan 0.000 0.519 57 I N 1.436 122.032 120.570 0.043 0.000 2.686 57 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 57 I C -0.207 175.953 176.117 0.073 0.000 1.114 57 I CA -0.942 60.404 61.300 0.077 0.000 1.038 57 I CB 1.969 39.981 38.000 0.020 0.000 1.238 57 I HN 0.902 nan 8.210 nan 0.000 0.420 58 E N 4.837 125.115 120.200 0.130 0.000 2.436 58 E HA 0.067 4.417 4.350 -0.000 0.000 0.262 58 E C -0.558 176.050 176.600 0.013 0.000 1.063 58 E CA -0.206 56.203 56.400 0.015 0.000 0.944 58 E CB 0.995 30.749 29.700 0.090 0.000 0.950 58 E HN 0.569 nan 8.360 nan 0.000 0.444 59 S N 1.707 117.401 115.700 -0.011 0.000 2.545 59 S HA -0.020 4.450 4.470 -0.000 0.000 0.232 59 S C 1.725 176.290 174.600 -0.058 0.000 1.070 59 S CA 0.145 58.305 58.200 -0.067 0.000 0.923 59 S CB 0.281 63.459 63.200 -0.037 0.000 0.806 59 S HN 0.515 nan 8.310 nan 0.000 0.506 60 S N 1.542 117.237 115.700 -0.008 0.000 2.423 60 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 60 S C 2.018 176.625 174.600 0.012 0.000 1.014 60 S CA 1.006 59.216 58.200 0.016 0.000 0.965 60 S CB -0.489 62.748 63.200 0.061 0.000 0.785 60 S HN 0.635 nan 8.310 nan 0.000 0.495 61 G N 1.320 110.120 108.800 0.001 0.000 2.471 61 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.219 61 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.219 61 G C 1.241 176.126 174.900 -0.026 0.000 1.125 61 G CA 0.237 45.334 45.100 -0.005 0.000 0.775 61 G HN 0.477 nan 8.290 nan 0.000 0.548 62 I N 1.279 121.808 120.570 -0.069 0.000 2.142 62 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 62 I C 3.300 179.386 176.117 -0.052 0.000 1.078 62 I CA 1.031 62.267 61.300 -0.106 0.000 1.343 62 I CB -0.325 37.521 38.000 -0.257 0.000 1.046 62 I HN 0.230 nan 8.210 nan 0.000 0.405 63 A N 1.676 124.475 122.820 -0.035 0.000 1.859 63 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 63 A C 0.248 177.850 177.584 0.031 0.000 1.198 63 A CA 2.184 54.219 52.037 -0.003 0.000 0.629 63 A CB -2.199 16.806 19.000 0.009 0.000 0.830 63 A HN 0.329 nan 8.150 nan 0.000 0.446 64 P HA -0.084 nan 4.420 nan 0.000 0.218 64 P C 1.540 178.902 177.300 0.103 0.000 1.149 64 P CA 1.803 64.973 63.100 0.116 0.000 0.817 64 P CB -0.182 31.626 31.700 0.181 0.000 0.785 65 A N 0.220 123.059 122.820 0.032 0.000 1.873 65 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 65 A C 1.596 179.185 177.584 0.008 0.000 1.186 65 A CA 1.036 53.067 52.037 -0.010 0.000 0.616 65 A CB -1.352 17.627 19.000 -0.035 0.000 0.823 65 A HN 0.063 nan 8.150 nan 0.000 0.442 69 G N 1.791 110.604 108.800 0.022 0.000 2.442 69 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 69 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 69 G C 1.483 176.394 174.900 0.018 0.000 1.141 69 G CA 1.375 46.480 45.100 0.008 0.000 0.763 69 G HN 0.387 nan 8.290 nan 0.000 0.554 70 L N 0.516 121.753 121.223 0.023 0.000 2.017 70 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 70 L C 2.606 179.491 176.870 0.026 0.000 1.073 70 L CA 2.361 57.215 54.840 0.022 0.000 0.745 70 L CB -0.471 41.600 42.059 0.021 0.000 0.894 70 L HN 0.157 nan 8.230 nan 0.000 0.432 71 K N -0.592 119.829 120.400 0.036 0.000 2.097 71 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 71 K C 1.961 178.587 176.600 0.044 0.000 1.050 71 K CA 1.541 57.852 56.287 0.040 0.000 0.938 71 K CB -0.348 32.183 32.500 0.051 0.000 0.718 71 K HN 0.410 nan 8.250 nan 0.000 0.442 72 L N -1.040 120.211 121.223 0.047 0.000 2.313 72 L HA 0.129 4.469 4.340 -0.000 0.000 0.214 72 L C 0.910 177.801 176.870 0.035 0.000 1.119 72 L CA 0.560 55.428 54.840 0.048 0.000 0.809 72 L CB -0.205 41.884 42.059 0.050 0.000 0.933 72 L HN 0.524 nan 8.230 nan 0.000 0.449 73 G N 1.042 109.858 108.800 0.026 0.000 2.212 73 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.255 73 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.255 73 G C -0.049 174.860 174.900 0.015 0.000 1.062 73 G CA 0.205 45.316 45.100 0.020 0.000 0.815 73 G HN 0.283 nan 8.290 nan 0.000 0.497 74 V N -3.144 116.776 119.914 0.010 0.000 2.914 74 V HA 0.972 5.092 4.120 -0.000 0.000 0.314 74 V C -1.910 174.180 176.094 -0.008 0.000 1.084 74 V CA -2.433 59.868 62.300 0.001 0.000 0.963 74 V CB 2.158 33.978 31.823 -0.004 0.000 1.025 74 V HN 0.147 nan 8.190 nan 0.000 0.432 75 P HA 0.361 nan 4.420 nan 0.000 0.272 75 P C -0.862 176.420 177.300 -0.031 0.000 1.240 75 P CA -0.163 62.922 63.100 -0.025 0.000 0.791 75 P CB 1.185 32.862 31.700 -0.038 0.000 0.978 76 V N 1.663 121.562 119.914 -0.025 0.000 2.483 76 V HA 0.219 4.339 4.120 -0.000 0.000 0.297 76 V C 0.006 176.099 176.094 -0.003 0.000 1.027 76 V CA -0.685 61.609 62.300 -0.010 0.000 0.855 76 V CB 2.089 33.923 31.823 0.018 0.000 0.995 76 V HN 0.234 nan 8.190 nan 0.000 0.424 77 V N 6.021 125.920 119.914 -0.025 0.000 2.370 77 V HA 0.493 4.613 4.120 -0.000 0.000 0.283 77 V C -0.346 175.758 176.094 0.018 0.000 1.023 77 V CA -0.576 61.682 62.300 -0.069 0.000 0.857 77 V CB 1.173 32.939 31.823 -0.094 0.000 0.985 77 V HN 0.760 nan 8.190 nan 0.000 0.443 78 F N 3.133 123.049 119.950 -0.057 0.000 2.415 78 F HA 0.895 5.422 4.527 0.000 0.000 0.348 78 F C 0.467 176.250 175.800 -0.029 0.000 1.119 78 F CA -1.006 56.968 58.000 -0.043 0.000 1.069 78 F CB 0.685 39.664 39.000 -0.034 0.000 1.124 78 F HN 0.554 nan 8.300 nan 0.000 0.472 79 A N 4.696 127.557 122.820 0.068 0.000 2.483 79 A HA 0.463 4.783 4.320 -0.000 0.000 0.238 79 A C 0.219 177.851 177.584 0.081 0.000 1.070 79 A CA -0.663 51.378 52.037 0.007 0.000 0.770 79 A CB 0.269 19.267 19.000 -0.003 0.000 1.008 79 A HN 0.806 nan 8.150 nan 0.000 0.497 80 R N 1.328 121.838 120.500 0.015 0.000 2.407 80 R HA 0.326 4.666 4.340 -0.000 0.000 0.303 80 R C 0.111 176.400 176.300 -0.018 0.000 0.981 80 R CA -0.428 55.703 56.100 0.053 0.000 0.905 80 R CB 1.427 31.743 30.300 0.027 0.000 1.099 80 R HN 0.828 nan 8.270 nan 0.000 0.459 81 K N 0.777 121.135 120.400 -0.070 0.000 2.334 81 K HA 0.119 4.439 4.320 -0.000 0.000 0.195 81 K C 0.184 176.493 176.600 -0.485 0.000 1.045 81 K CA 0.605 56.713 56.287 -0.299 0.000 1.004 81 K CB 0.432 32.664 32.500 -0.446 0.000 0.837 81 K HN 0.491 nan 8.250 nan 0.000 0.510 82 H N 0.265 119.350 119.070 0.027 0.000 2.834 82 H HA 0.294 4.850 4.556 -0.000 0.000 0.369 82 H C -0.536 174.803 175.328 0.018 0.000 1.174 82 H CA -0.859 55.200 56.048 0.019 0.000 1.165 82 H CB 1.273 31.047 29.762 0.021 0.000 1.820 82 H HN -0.198 nan 8.280 nan 0.000 0.558 83 K N 1.367 121.850 120.400 0.139 0.000 2.382 83 K HA 0.223 4.543 4.320 -0.000 0.000 0.275 83 K C 0.210 176.858 176.600 0.080 0.000 1.009 83 K CA 0.053 56.387 56.287 0.077 0.000 0.970 83 K CB 0.701 33.232 32.500 0.052 0.000 0.934 83 K HN 0.714 nan 8.250 nan 0.000 0.479 84 S N 1.527 117.260 115.700 0.054 0.000 2.697 84 S HA 0.275 4.745 4.470 -0.000 0.000 0.289 84 S C 0.815 175.433 174.600 0.031 0.000 1.149 84 S CA -1.057 57.173 58.200 0.051 0.000 0.850 84 S CB 0.849 64.088 63.200 0.064 0.000 1.151 84 S HN 0.577 nan 8.310 nan 0.000 0.491 85 L N 0.800 122.041 121.223 0.030 0.000 2.046 85 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 85 L C 2.238 179.117 176.870 0.014 0.000 1.077 85 L CA 2.319 57.172 54.840 0.021 0.000 0.747 85 L CB -0.668 41.404 42.059 0.022 0.000 0.896 85 L HN 1.083 nan 8.230 nan 0.000 0.432 86 T N -3.972 110.590 114.554 0.014 0.000 3.044 86 T HA 0.128 4.478 4.350 -0.000 0.000 0.260 86 T C 0.468 175.166 174.700 -0.003 0.000 1.019 86 T CA -0.299 61.805 62.100 0.007 0.000 0.921 86 T CB 0.056 68.931 68.868 0.011 0.000 1.053 86 T HN 0.127 nan 8.240 nan 0.000 0.533 87 L N 3.321 124.540 121.223 -0.006 0.000 2.328 87 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 87 L C 0.931 177.792 176.870 -0.014 0.000 1.111 87 L CA 0.224 55.053 54.840 -0.018 0.000 0.909 87 L CB 0.506 42.547 42.059 -0.029 0.000 1.277 87 L HN 0.370 nan 8.230 nan 0.000 0.433 88 T N -1.299 113.243 114.554 -0.019 0.000 3.115 88 T HA 0.365 4.715 4.350 -0.000 0.000 0.256 88 T C 0.258 174.945 174.700 -0.022 0.000 0.970 88 T CA -0.165 61.925 62.100 -0.016 0.000 1.010 88 T CB 0.237 69.098 68.868 -0.011 0.000 1.151 88 T HN 0.431 nan 8.240 nan 0.000 0.479 89 D N 0.941 121.321 120.400 -0.032 0.000 2.450 89 D HA 0.521 5.161 4.640 -0.000 0.000 0.238 89 D C -0.371 175.899 176.300 -0.050 0.000 1.020 89 D CA -0.684 53.295 54.000 -0.036 0.000 1.010 89 D CB 0.811 41.591 40.800 -0.034 0.000 1.342 89 D HN 0.042 nan 8.370 nan 0.000 0.530 90 N N 0.171 118.842 118.700 -0.047 0.000 2.708 90 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 90 N C -0.810 174.666 175.510 -0.056 0.000 1.097 90 N CA 0.437 53.455 53.050 -0.055 0.000 0.710 90 N CB -1.007 37.435 38.487 -0.075 0.000 1.032 90 N HN 0.409 nan 8.380 nan 0.000 0.551 91 L N 0.863 122.060 121.223 -0.044 0.000 2.416 91 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 91 L C 0.940 177.789 176.870 -0.035 0.000 1.161 91 L CA 0.001 54.817 54.840 -0.041 0.000 0.845 91 L CB 0.499 42.538 42.059 -0.032 0.000 1.119 91 L HN 0.006 nan 8.230 nan 0.000 0.464 92 L N 3.554 124.755 121.223 -0.036 0.000 2.272 92 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 92 L C 0.269 177.121 176.870 -0.030 0.000 1.032 92 L CA -0.369 54.453 54.840 -0.029 0.000 0.810 92 L CB 1.482 43.523 42.059 -0.029 0.000 1.205 92 L HN 0.669 nan 8.230 nan 0.000 0.422 93 T N 0.216 114.754 114.554 -0.026 0.000 2.924 93 T HA 0.907 5.257 4.350 -0.000 0.000 0.291 93 T C -0.500 174.183 174.700 -0.029 0.000 1.045 93 T CA -0.815 61.267 62.100 -0.029 0.000 1.015 93 T CB 2.542 71.395 68.868 -0.024 0.000 1.103 93 T HN 0.664 nan 8.240 nan 0.000 0.496 94 A N 0.850 123.645 122.820 -0.042 0.000 2.539 94 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 94 A C -0.346 177.190 177.584 -0.079 0.000 1.073 94 A CA -0.866 51.140 52.037 -0.052 0.000 0.700 94 A CB 1.847 20.812 19.000 -0.059 0.000 1.296 94 A HN 0.882 nan 8.150 nan 0.000 0.405 95 S N 0.066 115.706 115.700 -0.100 0.000 2.462 95 S HA 0.615 5.085 4.470 -0.000 0.000 0.294 95 S C -0.867 173.490 174.600 -0.406 0.000 1.144 95 S CA -0.330 57.780 58.200 -0.149 0.000 1.088 95 S CB 0.676 63.862 63.200 -0.022 0.000 1.009 95 S HN 0.883 nan 8.310 nan 0.000 0.484 96 V N 6.494 126.183 119.914 -0.375 0.000 2.407 96 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 96 V C -1.311 174.572 176.094 -0.352 0.000 1.018 96 V CA -0.759 61.254 62.300 -0.478 0.000 0.842 96 V CB 0.751 32.437 31.823 -0.230 0.000 0.996 96 V HN 0.866 nan 8.190 nan 0.000 0.426 97 Y N 2.178 122.496 120.300 0.029 0.000 2.313 97 Y HA 0.600 5.150 4.550 -0.000 0.000 0.332 97 Y C 0.796 176.733 175.900 0.061 0.000 1.071 97 Y CA -0.496 57.628 58.100 0.040 0.000 1.169 97 Y CB 1.210 39.698 38.460 0.046 0.000 1.192 97 Y HN 0.524 nan 8.280 nan 0.000 0.487 98 S N 4.206 120.014 115.700 0.181 0.000 2.489 98 S HA 0.519 4.989 4.470 -0.000 0.000 0.291 98 S C -0.909 173.803 174.600 0.187 0.000 1.151 98 S CA -0.621 57.664 58.200 0.143 0.000 1.082 98 S CB 0.280 63.521 63.200 0.069 0.000 1.019 98 S HN 0.562 nan 8.310 nan 0.000 0.492 104 E N 1.043 121.335 120.200 0.153 0.000 2.277 104 E HA 0.686 5.036 4.350 -0.000 0.000 0.274 104 E C -0.624 176.010 176.600 0.057 0.000 1.022 104 E CA -0.713 55.786 56.400 0.165 0.000 0.853 104 E CB 1.773 31.652 29.700 0.298 0.000 1.086 104 E HN 0.419 nan 8.360 nan 0.000 0.397 105 S N 1.025 116.723 115.700 -0.004 0.000 2.632 105 S HA 0.187 4.657 4.470 -0.000 0.000 0.289 105 S C -1.232 173.330 174.600 -0.064 0.000 1.115 105 S CA -0.759 57.422 58.200 -0.032 0.000 0.889 105 S CB 1.839 65.011 63.200 -0.048 0.000 1.116 105 S HN 0.601 nan 8.310 nan 0.000 0.486 106 Q N 2.225 121.987 119.800 -0.062 0.000 2.271 106 Q HA 0.657 4.997 4.340 -0.000 0.000 0.258 106 Q C -0.777 175.172 176.000 -0.085 0.000 0.936 106 Q CA -0.686 55.078 55.803 -0.064 0.000 0.909 106 Q CB 0.919 29.634 28.738 -0.038 0.000 1.253 106 Q HN 0.724 nan 8.270 nan 0.000 0.440 107 I N -0.151 120.371 120.570 -0.080 0.000 2.693 107 I HA 0.976 5.146 4.170 -0.000 0.000 0.303 107 I C -1.242 174.842 176.117 -0.055 0.000 1.025 107 I CA -0.952 60.303 61.300 -0.074 0.000 1.086 107 I CB 2.296 40.251 38.000 -0.076 0.000 1.268 107 I HN 0.601 nan 8.210 nan 0.000 0.440 108 A N 4.486 127.277 122.820 -0.048 0.000 2.520 108 A HA 0.819 5.139 4.320 -0.000 0.000 0.298 108 A C -1.447 176.107 177.584 -0.049 0.000 1.051 108 A CA -0.564 51.447 52.037 -0.043 0.000 0.690 108 A CB 1.924 20.901 19.000 -0.037 0.000 1.281 108 A HN 0.604 nan 8.150 nan 0.000 0.402 109 V N 0.925 120.811 119.914 -0.046 0.000 2.760 109 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 109 V C 0.535 176.606 176.094 -0.039 0.000 1.077 109 V CA -0.594 61.679 62.300 -0.045 0.000 0.910 109 V CB 2.099 33.899 31.823 -0.037 0.000 1.008 109 V HN 1.085 nan 8.190 nan 0.000 0.424 110 S N 2.832 118.514 115.700 -0.030 0.000 2.516 110 S HA 0.237 4.707 4.470 -0.000 0.000 0.282 110 S C 1.481 176.016 174.600 -0.109 0.000 1.286 110 S CA 0.290 58.436 58.200 -0.089 0.000 1.066 110 S CB 0.967 64.065 63.200 -0.169 0.000 0.884 110 S HN 1.117 nan 8.310 nan 0.000 0.491 111 G N 3.031 111.769 108.800 -0.104 0.000 2.470 111 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 111 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 111 G C 1.457 176.289 174.900 -0.114 0.000 1.121 111 G CA 1.085 46.135 45.100 -0.083 0.000 0.766 111 G HN 0.912 nan 8.290 nan 0.000 0.553 112 T N -2.473 111.952 114.554 -0.215 0.000 2.962 112 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 112 T C 1.825 176.385 174.700 -0.234 0.000 1.088 112 T CA 1.199 63.144 62.100 -0.258 0.000 1.127 112 T CB -0.368 68.281 68.868 -0.364 0.000 0.883 112 T HN 0.384 nan 8.240 nan 0.000 0.493 113 H N 0.330 119.375 119.070 -0.042 0.000 2.551 113 H HA 0.505 5.061 4.556 0.000 0.000 0.271 113 H C 0.211 175.515 175.328 -0.039 0.000 0.984 113 H CA -0.231 55.790 56.048 -0.045 0.000 1.164 113 H CB 0.218 29.942 29.762 -0.064 0.000 1.437 113 H HN 0.376 nan 8.280 nan 0.000 0.550 114 L N 1.123 122.375 121.223 0.048 0.000 2.410 114 L HA 0.320 4.660 4.340 -0.000 0.000 0.270 114 L C -0.009 176.865 176.870 0.008 0.000 0.983 114 L CA -0.691 54.163 54.840 0.023 0.000 0.822 114 L CB 2.241 44.304 42.059 0.007 0.000 1.285 114 L HN -0.001 nan 8.230 nan 0.000 0.409 115 S N -0.933 114.775 115.700 0.014 0.000 2.689 115 S HA 0.293 4.763 4.470 -0.000 0.000 0.306 115 S C 0.494 175.104 174.600 0.017 0.000 1.104 115 S CA -0.619 57.587 58.200 0.011 0.000 0.973 115 S CB 1.727 64.935 63.200 0.012 0.000 1.121 115 S HN 0.756 nan 8.310 nan 0.000 0.523 116 D N 0.097 120.506 120.400 0.015 0.000 2.309 116 D HA -0.157 4.483 4.640 -0.000 0.000 0.212 116 D C 1.023 177.340 176.300 0.029 0.000 0.968 116 D CA 0.835 54.847 54.000 0.022 0.000 0.882 116 D CB -0.139 40.671 40.800 0.016 0.000 0.918 116 D HN 0.458 nan 8.370 nan 0.000 0.503 117 Q N 0.477 120.293 119.800 0.026 0.000 2.432 117 Q HA 0.054 4.394 4.340 -0.000 0.000 0.205 117 Q C 0.022 176.051 176.000 0.047 0.000 0.945 117 Q CA 0.302 56.123 55.803 0.029 0.000 0.924 117 Q CB 0.014 28.764 28.738 0.021 0.000 1.016 117 Q HN 0.427 nan 8.270 nan 0.000 0.503 118 D N 0.840 121.271 120.400 0.051 0.000 2.382 118 D HA 0.041 4.681 4.640 -0.000 0.000 0.245 118 D C -0.438 175.936 176.300 0.122 0.000 1.120 118 D CA 0.334 54.373 54.000 0.065 0.000 0.890 118 D CB 0.578 41.398 40.800 0.033 0.000 1.201 118 D HN 0.018 nan 8.370 nan 0.000 0.433 119 H N 1.338 120.407 119.070 -0.001 0.000 2.762 119 H HA 0.408 4.964 4.556 -0.000 0.000 0.310 119 H C -1.299 174.015 175.328 -0.022 0.000 1.004 119 H CA -0.575 55.474 56.048 0.002 0.000 1.267 119 H CB 0.411 30.185 29.762 0.019 0.000 1.437 119 H HN -0.055 nan 8.280 nan 0.000 0.498 120 V N 6.142 125.906 119.914 -0.250 0.000 2.472 120 V HA 0.201 4.321 4.120 -0.000 0.000 0.290 120 V C -0.380 175.503 176.094 -0.351 0.000 1.037 120 V CA -0.954 61.206 62.300 -0.233 0.000 0.908 120 V CB 1.476 33.203 31.823 -0.160 0.000 0.985 120 V HN 0.606 nan 8.190 nan 0.000 0.454 121 L N 6.691 127.702 121.223 -0.353 0.000 2.265 121 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 121 L C -0.340 176.289 176.870 -0.402 0.000 1.033 121 L CA 0.279 54.821 54.840 -0.497 0.000 0.814 121 L CB 0.666 42.342 42.059 -0.638 0.000 1.203 121 L HN 0.513 nan 8.230 nan 0.000 0.423 122 I N 5.997 126.332 120.570 -0.391 0.000 2.395 122 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 122 I C -0.270 175.620 176.117 -0.377 0.000 1.023 122 I CA -0.160 60.950 61.300 -0.317 0.000 1.350 122 I CB 0.885 38.718 38.000 -0.278 0.000 1.409 122 I HN 0.424 nan 8.210 nan 0.000 0.507 123 I N 5.214 125.592 120.570 -0.320 0.000 2.545 123 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 123 I C -0.671 175.322 176.117 -0.207 0.000 1.040 123 I CA -0.291 60.787 61.300 -0.370 0.000 1.068 123 I CB 1.735 39.510 38.000 -0.375 0.000 1.251 123 I HN 0.516 nan 8.210 nan 0.000 0.424 124 D N 2.927 123.229 120.400 -0.164 0.000 2.602 124 D HA 0.197 4.837 4.640 -0.000 0.000 0.236 124 D C 0.250 176.547 176.300 -0.006 0.000 1.209 124 D CA -0.243 53.721 54.000 -0.061 0.000 0.831 124 D CB 2.426 43.195 40.800 -0.052 0.000 1.478 124 D HN 0.560 nan 8.370 nan 0.000 0.438 125 D N 0.304 120.726 120.400 0.035 0.000 2.110 125 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 125 D C 0.374 176.626 176.300 -0.079 0.000 0.975 125 D CA 0.854 54.866 54.000 0.021 0.000 0.839 125 D CB -0.009 40.842 40.800 0.085 0.000 0.996 125 D HN 0.199 nan 8.370 nan 0.000 0.464 126 F N -0.306 119.655 119.950 0.017 0.000 2.508 126 F HA 0.460 4.987 4.527 -0.000 0.000 0.325 126 F C -0.501 175.292 175.800 -0.011 0.000 1.090 126 F CA -1.256 56.750 58.000 0.011 0.000 0.945 126 F CB 2.237 41.237 39.000 -0.001 0.000 1.156 126 F HN -0.169 nan 8.300 nan 0.000 0.463 127 L N 3.397 124.728 121.223 0.180 0.000 2.343 127 L HA 0.787 5.127 4.340 -0.000 0.000 0.278 127 L C -0.518 176.394 176.870 0.071 0.000 0.996 127 L CA 0.058 54.949 54.840 0.086 0.000 0.831 127 L CB 0.713 42.787 42.059 0.025 0.000 1.232 127 L HN 0.726 nan 8.230 nan 0.000 0.413 128 A N 3.867 126.704 122.820 0.029 0.000 2.039 128 A HA 0.367 4.687 4.320 -0.000 0.000 0.205 128 A C 1.074 178.622 177.584 -0.059 0.000 2.297 128 A CA 0.056 52.063 52.037 -0.051 0.000 1.472 128 A CB 0.075 19.042 19.000 -0.055 0.000 1.030 128 A HN 0.623 nan 8.150 nan 0.000 0.511 129 N N -0.034 118.650 118.700 -0.027 0.000 2.463 129 N HA 0.131 4.871 4.740 -0.000 0.000 0.181 129 N C 1.081 176.618 175.510 0.045 0.000 1.078 129 N CA 1.262 54.310 53.050 -0.004 0.000 0.902 129 N CB 0.510 39.000 38.487 0.005 0.000 0.970 129 N HN 0.993 nan 8.380 nan 0.000 0.451 130 G N 0.946 109.763 108.800 0.027 0.000 2.148 130 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 130 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 130 G C 0.984 175.926 174.900 0.069 0.000 0.981 130 G CA 0.357 45.462 45.100 0.007 0.000 0.670 130 G HN 0.239 nan 8.290 nan 0.000 0.528 131 Q N -0.183 119.672 119.800 0.091 0.000 2.083 131 Q HA 0.134 4.474 4.340 -0.000 0.000 0.198 131 Q C 2.996 178.991 176.000 -0.009 0.000 0.969 131 Q CA 1.965 57.816 55.803 0.080 0.000 0.838 131 Q CB -0.705 28.041 28.738 0.013 0.000 0.900 131 Q HN 0.968 nan 8.270 nan 0.000 0.436 132 A N 1.177 123.975 122.820 -0.036 0.000 1.930 132 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 132 A C 2.338 179.881 177.584 -0.068 0.000 1.175 132 A CA 1.805 53.806 52.037 -0.058 0.000 0.627 132 A CB -0.648 18.324 19.000 -0.047 0.000 0.815 132 A HN 0.345 nan 8.150 nan 0.000 0.443 133 A N -0.942 121.824 122.820 -0.089 0.000 1.877 133 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 133 A C 2.066 179.542 177.584 -0.179 0.000 1.186 133 A CA 1.667 53.608 52.037 -0.161 0.000 0.620 133 A CB -0.995 17.878 19.000 -0.211 0.000 0.822 133 A HN 0.644 nan 8.150 nan 0.000 0.443 134 H N -0.609 118.416 119.070 -0.076 0.000 2.387 134 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 134 H C 2.464 177.745 175.328 -0.079 0.000 1.099 134 H CA 1.440 57.452 56.048 -0.060 0.000 1.315 134 H CB -0.730 29.023 29.762 -0.015 0.000 1.380 134 H HN 0.514 nan 8.280 nan 0.000 0.513 135 G N 0.674 109.485 108.800 0.019 0.000 2.418 135 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 135 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 135 G C 1.962 176.831 174.900 -0.053 0.000 1.158 135 G CA 0.569 45.645 45.100 -0.041 0.000 0.771 135 G HN 0.277 nan 8.290 nan 0.000 0.545 136 L N 0.146 121.324 121.223 -0.076 0.000 2.109 136 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 136 L C 2.969 179.771 176.870 -0.114 0.000 1.086 136 L CA 0.209 54.992 54.840 -0.095 0.000 0.760 136 L CB -0.489 41.501 42.059 -0.115 0.000 0.910 136 L HN 0.070 nan 8.230 nan 0.000 0.437 137 V N -0.695 119.133 119.914 -0.144 0.000 2.287 137 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 137 V C 2.755 178.812 176.094 -0.061 0.000 1.053 137 V CA 2.138 64.334 62.300 -0.174 0.000 1.027 137 V CB -0.427 31.241 31.823 -0.259 0.000 0.646 137 V HN 0.490 nan 8.190 nan 0.000 0.447 138 S N -0.438 115.253 115.700 -0.015 0.000 2.359 138 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 138 S C 1.933 176.527 174.600 -0.009 0.000 1.035 138 S CA 2.079 60.284 58.200 0.008 0.000 1.018 138 S CB -0.406 62.801 63.200 0.013 0.000 0.876 138 S HN 0.497 nan 8.310 nan 0.000 0.448 139 I N 0.960 121.513 120.570 -0.028 0.000 2.163 139 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 139 I C 2.334 178.434 176.117 -0.029 0.000 1.085 139 I CA 1.126 62.407 61.300 -0.031 0.000 1.347 139 I CB -0.420 37.556 38.000 -0.041 0.000 1.044 139 I HN 0.213 nan 8.210 nan 0.000 0.408 140 V N 0.846 120.735 119.914 -0.042 0.000 2.287 140 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 140 V C 2.396 178.484 176.094 -0.009 0.000 1.053 140 V CA 1.940 64.217 62.300 -0.037 0.000 1.027 140 V CB -0.691 31.090 31.823 -0.070 0.000 0.646 140 V HN 0.388 nan 8.190 nan 0.000 0.447 141 K N -0.409 119.993 120.400 0.003 0.000 2.097 141 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 141 K C 2.254 178.867 176.600 0.021 0.000 1.049 141 K CA 1.505 57.810 56.287 0.029 0.000 0.933 141 K CB -0.226 32.305 32.500 0.052 0.000 0.717 141 K HN 0.540 nan 8.250 nan 0.000 0.442 142 Q N -0.232 119.573 119.800 0.010 0.000 2.226 142 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 142 Q C 1.846 177.847 176.000 0.002 0.000 0.975 142 Q CA 1.227 57.033 55.803 0.005 0.000 0.866 142 Q CB -0.013 28.724 28.738 -0.002 0.000 0.915 142 Q HN 0.331 nan 8.270 nan 0.000 0.440 143 A N -0.144 122.676 122.820 0.000 0.000 2.208 143 A HA 0.248 4.568 4.320 -0.000 0.000 0.209 143 A C 1.517 179.106 177.584 0.008 0.000 1.161 143 A CA 0.783 52.819 52.037 -0.000 0.000 0.782 143 A CB -0.268 18.730 19.000 -0.004 0.000 0.816 143 A HN 0.450 nan 8.150 nan 0.000 0.477 144 G N -1.957 106.852 108.800 0.016 0.000 2.148 144 G HA2 0.063 4.023 3.960 -0.000 0.000 0.254 144 G HA3 0.063 4.023 3.960 -0.000 0.000 0.254 144 G C 0.405 175.325 174.900 0.033 0.000 0.981 144 G CA 0.490 45.604 45.100 0.024 0.000 0.670 144 G HN 1.543 nan 8.290 nan 0.000 0.528 145 A N -0.220 122.620 122.820 0.033 0.000 2.264 145 A HA 0.884 5.204 4.320 -0.000 0.000 0.304 145 A C 0.776 178.401 177.584 0.068 0.000 1.100 145 A CA 0.704 52.769 52.037 0.046 0.000 0.839 145 A CB 0.833 19.849 19.000 0.026 0.000 1.121 145 A HN 1.812 nan 8.150 nan 0.000 0.496 146 S N -0.227 115.543 115.700 0.116 0.000 2.608 146 S HA 0.721 5.191 4.470 -0.000 0.000 0.291 146 S C -0.503 174.137 174.600 0.065 0.000 1.146 146 S CA -0.495 57.804 58.200 0.165 0.000 1.043 146 S CB 0.872 64.259 63.200 0.311 0.000 1.037 146 S HN 0.462 nan 8.310 nan 0.000 0.520 147 I N 1.903 122.506 120.570 0.054 0.000 2.330 147 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 147 I C 1.090 177.150 176.117 -0.096 0.000 1.001 147 I CA -0.686 60.563 61.300 -0.085 0.000 1.193 147 I CB 1.526 39.469 38.000 -0.094 0.000 1.345 147 I HN 0.930 nan 8.210 nan 0.000 0.461 148 A N 4.783 127.361 122.820 -0.403 0.000 2.014 148 A HA 0.510 4.830 4.320 -0.000 0.000 0.218 148 A C 1.112 178.758 177.584 0.104 0.000 1.163 148 A CA 1.185 53.077 52.037 -0.242 0.000 0.652 148 A CB -0.232 18.521 19.000 -0.412 0.000 0.808 148 A HN 0.892 nan 8.150 nan 0.000 0.449 149 G N -2.111 106.663 108.800 -0.042 0.000 2.324 149 G HA2 0.415 4.375 3.960 -0.000 0.000 0.293 149 G HA3 0.415 4.375 3.960 -0.000 0.000 0.293 149 G C -1.566 173.222 174.900 -0.187 0.000 1.297 149 G CA -0.564 44.574 45.100 0.064 0.000 0.853 149 G HN 0.346 nan 8.290 nan 0.000 0.535 150 I N 0.924 121.442 120.570 -0.088 0.000 2.468 150 I HA 0.553 4.723 4.170 -0.000 0.000 0.285 150 I C 0.553 176.581 176.117 -0.149 0.000 1.039 150 I CA -0.742 60.441 61.300 -0.195 0.000 1.074 150 I CB 2.171 40.076 38.000 -0.158 0.000 1.228 150 I HN 0.738 nan 8.210 nan 0.000 0.436 151 G N 7.360 115.930 108.800 -0.383 0.000 2.322 151 G HA2 0.679 4.639 3.960 -0.000 0.000 0.309 151 G HA3 0.679 4.639 3.960 -0.000 0.000 0.309 151 G C -0.643 174.025 174.900 -0.388 0.000 1.121 151 G CA -0.271 44.520 45.100 -0.515 0.000 0.886 151 G HN 0.337 nan 8.290 nan 0.000 0.447 152 I N 3.130 123.747 120.570 0.077 0.000 2.465 152 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 152 I C 1.128 177.440 176.117 0.325 0.000 1.014 152 I CA -0.592 60.787 61.300 0.132 0.000 1.093 152 I CB 1.864 39.901 38.000 0.062 0.000 1.267 152 I HN 0.260 nan 8.210 nan 0.000 0.431 153 V N 6.497 126.540 119.914 0.216 0.000 2.283 153 V HA 0.004 4.124 4.120 -0.000 0.000 0.243 153 V C 0.855 176.918 176.094 -0.052 0.000 1.039 153 V CA 1.455 63.815 62.300 0.099 0.000 1.016 153 V CB -0.019 31.824 31.823 0.033 0.000 0.650 153 V HN 0.512 nan 8.190 nan 0.000 0.449 154 I N 0.539 120.975 120.570 -0.224 0.000 2.439 154 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 154 I C -0.386 175.652 176.117 -0.131 0.000 1.021 154 I CA -0.171 60.968 61.300 -0.269 0.000 1.091 154 I CB 1.947 39.547 38.000 -0.667 0.000 1.242 154 I HN 0.208 nan 8.210 nan 0.000 0.439 155 E N 6.963 127.175 120.200 0.020 0.000 2.151 155 E HA 0.320 4.670 4.350 -0.000 0.000 0.275 155 E C -0.897 175.746 176.600 0.072 0.000 0.936 155 E CA -0.808 55.626 56.400 0.057 0.000 0.777 155 E CB 1.279 31.011 29.700 0.053 0.000 1.108 155 E HN 0.435 nan 8.360 nan 0.000 0.401 156 K N 3.186 123.591 120.400 0.009 0.000 2.206 156 K HA 0.167 4.487 4.320 -0.000 0.000 0.268 156 K C 0.426 176.838 176.600 -0.314 0.000 1.111 156 K CA -0.159 56.010 56.287 -0.196 0.000 0.955 156 K CB 0.825 33.070 32.500 -0.425 0.000 1.406 156 K HN 0.423 nan 8.250 nan 0.000 0.427 157 S N 1.718 117.372 115.700 -0.077 0.000 2.474 157 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 157 S C 1.331 175.944 174.600 0.021 0.000 0.997 157 S CA 0.783 58.985 58.200 0.003 0.000 0.949 157 S CB -0.239 63.020 63.200 0.098 0.000 0.766 157 S HN 0.678 nan 8.310 nan 0.000 0.517 158 F N 1.239 121.215 119.950 0.043 0.000 2.661 158 F HA 0.299 4.826 4.527 0.000 0.000 0.298 158 F C 0.702 176.515 175.800 0.022 0.000 1.137 158 F CA -0.406 57.611 58.000 0.028 0.000 1.454 158 F CB -0.544 38.468 39.000 0.020 0.000 1.103 158 F HN 0.066 nan 8.300 nan 0.000 0.577 159 Q N 1.935 121.491 119.800 -0.407 0.000 2.226 159 Q HA 0.240 4.580 4.340 -0.000 0.000 0.256 159 Q C -1.666 174.266 176.000 -0.112 0.000 0.962 159 Q CA -2.178 53.479 55.803 -0.244 0.000 0.887 159 Q CB 1.443 29.969 28.738 -0.354 0.000 1.282 159 Q HN -0.079 nan 8.270 nan 0.000 0.449 160 P HA -0.045 nan 4.420 nan 0.000 0.241 160 P C 0.890 178.197 177.300 0.011 0.000 1.191 160 P CA 0.629 63.721 63.100 -0.012 0.000 0.771 160 P CB 0.199 31.895 31.700 -0.007 0.000 0.929 161 G N 1.449 110.245 108.800 -0.007 0.000 2.491 161 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 161 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 161 G C 1.871 176.768 174.900 -0.004 0.000 1.180 161 G CA 0.555 45.657 45.100 0.005 0.000 0.774 161 G HN 0.234 nan 8.290 nan 0.000 0.562 162 R N 0.361 120.857 120.500 -0.006 0.000 2.080 162 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 162 R C 2.146 178.465 176.300 0.032 0.000 1.137 162 R CA 1.938 58.044 56.100 0.010 0.000 0.943 162 R CB -0.512 29.798 30.300 0.017 0.000 0.846 162 R HN 0.207 nan 8.270 nan 0.000 0.431 163 D N 0.457 120.879 120.400 0.036 0.000 2.149 163 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 163 D C 1.813 178.155 176.300 0.070 0.000 0.990 163 D CA 1.287 55.316 54.000 0.048 0.000 0.839 163 D CB -0.147 40.677 40.800 0.040 0.000 0.948 163 D HN 0.434 nan 8.370 nan 0.000 0.460 164 E N -0.131 120.125 120.200 0.094 0.000 2.051 164 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 164 E C 2.327 179.039 176.600 0.187 0.000 0.991 164 E CA 0.549 57.050 56.400 0.169 0.000 0.799 164 E CB -0.041 29.843 29.700 0.306 0.000 0.748 164 E HN 0.279 nan 8.360 nan 0.000 0.449 165 L N 0.300 121.584 121.223 0.103 0.000 2.072 165 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 165 L C 2.471 179.453 176.870 0.187 0.000 1.079 165 L CA 0.576 55.503 54.840 0.145 0.000 0.752 165 L CB -0.361 41.706 42.059 0.014 0.000 0.906 165 L HN 0.033 nan 8.230 nan 0.000 0.436 166 V N 0.064 120.043 119.914 0.108 0.000 2.343 166 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 166 V C 2.588 178.705 176.094 0.038 0.000 1.051 166 V CA 1.687 64.032 62.300 0.075 0.000 1.036 166 V CB -0.558 31.299 31.823 0.057 0.000 0.654 166 V HN 0.423 nan 8.190 nan 0.000 0.451 167 K N -0.120 120.308 120.400 0.047 0.000 2.152 167 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 167 K C 1.885 178.481 176.600 -0.006 0.000 1.048 167 K CA 1.345 57.648 56.287 0.026 0.000 0.933 167 K CB -0.161 32.365 32.500 0.044 0.000 0.721 167 K HN 0.414 nan 8.250 nan 0.000 0.447 168 L N -0.387 120.836 121.223 -0.001 0.000 2.610 168 L HA 0.027 4.367 4.340 -0.000 0.000 0.232 168 L C 1.104 177.745 176.870 -0.381 0.000 1.149 168 L CA 0.635 55.407 54.840 -0.114 0.000 0.872 168 L CB 0.117 42.194 42.059 0.030 0.000 0.992 168 L HN 0.529 nan 8.230 nan 0.000 0.447 169 G N -1.695 106.948 108.800 -0.263 0.000 2.159 169 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.227 169 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.227 169 G C -0.135 174.609 174.900 -0.261 0.000 0.986 169 G CA -0.579 44.365 45.100 -0.261 0.000 0.651 169 G HN 0.172 nan 8.290 nan 0.000 0.523 170 Y N 0.574 120.892 120.300 0.030 0.000 2.304 170 Y HA 0.526 5.076 4.550 -0.000 0.000 0.328 170 Y C 1.150 177.073 175.900 0.038 0.000 1.123 170 Y CA -1.061 57.055 58.100 0.027 0.000 1.218 170 Y CB 0.716 39.177 38.460 0.002 0.000 1.207 170 Y HN 0.219 nan 8.280 nan 0.000 0.495 171 R N 2.748 123.390 120.500 0.237 0.000 2.351 171 R HA 0.368 4.708 4.340 -0.000 0.000 0.318 171 R C -1.576 174.838 176.300 0.190 0.000 1.055 171 R CA -0.097 56.113 56.100 0.183 0.000 0.968 171 R CB -0.025 30.395 30.300 0.200 0.000 0.974 171 R HN 0.539 nan 8.270 nan 0.000 0.439 172 V N 5.259 125.258 119.914 0.142 0.000 2.384 172 V HA 0.232 4.352 4.120 -0.000 0.000 0.287 172 V C -0.395 175.781 176.094 0.137 0.000 1.020 172 V CA -0.601 61.772 62.300 0.121 0.000 0.850 172 V CB 1.642 33.513 31.823 0.079 0.000 0.987 172 V HN 0.738 nan 8.190 nan 0.000 0.436 173 E N 3.035 123.350 120.200 0.192 0.000 2.183 173 E HA 0.395 4.745 4.350 -0.000 0.000 0.250 173 E C -0.786 175.974 176.600 0.267 0.000 0.901 173 E CA -0.209 56.330 56.400 0.231 0.000 0.741 173 E CB 1.784 31.700 29.700 0.360 0.000 1.182 173 E HN 0.539 nan 8.360 nan 0.000 0.425 174 S N 3.065 118.867 115.700 0.169 0.000 2.442 174 S HA 0.321 4.791 4.470 -0.000 0.000 0.297 174 S C 1.561 176.216 174.600 0.090 0.000 1.131 174 S CA -0.548 57.740 58.200 0.147 0.000 1.092 174 S CB 0.947 64.203 63.200 0.094 0.000 0.998 174 S HN 0.430 nan 8.310 nan 0.000 0.478 175 L N 1.577 122.834 121.223 0.057 0.000 2.179 175 L HA 0.214 4.554 4.340 -0.000 0.000 0.208 175 L C 1.056 177.886 176.870 -0.067 0.000 1.096 175 L CA 0.470 55.273 54.840 -0.062 0.000 0.779 175 L CB -0.199 41.741 42.059 -0.198 0.000 0.922 175 L HN 0.623 nan 8.230 nan 0.000 0.443 176 A N 0.549 123.360 122.820 -0.015 0.000 2.343 176 A HA 0.637 4.957 4.320 -0.000 0.000 0.308 176 A C -0.565 177.104 177.584 0.142 0.000 1.092 176 A CA -0.495 51.558 52.037 0.027 0.000 0.751 176 A CB 0.828 19.877 19.000 0.081 0.000 1.203 176 A HN 0.121 nan 8.150 nan 0.000 0.452 177 R N 2.525 123.149 120.500 0.206 0.000 2.288 177 R HA 0.468 4.808 4.340 -0.000 0.000 0.326 177 R C -1.138 175.360 176.300 0.330 0.000 0.959 177 R CA -0.310 55.919 56.100 0.214 0.000 0.834 177 R CB 1.477 31.864 30.300 0.144 0.000 1.157 177 R HN 0.683 nan 8.270 nan 0.000 0.470 178 I N 2.995 123.720 120.570 0.259 0.000 2.304 178 I HA 0.036 4.206 4.170 -0.000 0.000 0.291 178 I C 1.480 177.753 176.117 0.260 0.000 1.018 178 I CA -0.035 61.391 61.300 0.210 0.000 1.260 178 I CB 1.674 39.788 38.000 0.191 0.000 1.390 178 I HN 0.639 nan 8.210 nan 0.000 0.475 179 Q N 3.855 123.769 119.800 0.190 0.000 2.096 179 Q HA -0.026 4.314 4.340 -0.000 0.000 0.197 179 Q C 0.462 176.567 176.000 0.175 0.000 0.964 179 Q CA 0.821 56.740 55.803 0.192 0.000 0.838 179 Q CB 0.510 29.310 28.738 0.104 0.000 0.906 179 Q HN 0.677 nan 8.270 nan 0.000 0.444 180 S N -1.784 113.929 115.700 0.022 0.000 2.537 180 S HA 0.386 4.856 4.470 -0.000 0.000 0.271 180 S C -0.691 173.793 174.600 -0.192 0.000 1.148 180 S CA -0.764 57.296 58.200 -0.233 0.000 0.868 180 S CB 1.083 64.167 63.200 -0.194 0.000 1.115 180 S HN 0.293 nan 8.310 nan 0.000 0.461 181 L N 2.251 123.292 121.223 -0.302 0.000 2.959 181 L HA 0.400 4.740 4.340 -0.000 0.000 0.259 181 L C 0.564 177.345 176.870 -0.147 0.000 1.185 181 L CA -0.136 54.617 54.840 -0.146 0.000 0.998 181 L CB 0.296 42.337 42.059 -0.030 0.000 1.337 181 L HN 0.628 nan 8.230 nan 0.000 0.555 182 E N 1.257 121.342 120.200 -0.191 0.000 2.404 182 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 182 E C 0.026 176.574 176.600 -0.087 0.000 1.074 182 E CA -0.100 56.218 56.400 -0.138 0.000 0.917 182 E CB 0.302 29.913 29.700 -0.148 0.000 0.965 182 E HN 0.135 nan 8.360 nan 0.000 0.433 183 E N 0.287 120.449 120.200 -0.063 0.000 2.586 183 E HA -0.288 4.062 4.350 -0.000 0.000 0.259 183 E C 0.476 177.055 176.600 -0.035 0.000 1.107 183 E CA 0.350 56.724 56.400 -0.042 0.000 0.754 183 E CB -1.773 27.904 29.700 -0.038 0.000 1.335 183 E HN 1.028 nan 8.360 nan 0.000 0.411 184 G N 0.664 109.443 108.800 -0.035 0.000 2.160 184 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.251 184 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.251 184 G C 0.048 174.935 174.900 -0.021 0.000 1.008 184 G CA 1.163 46.250 45.100 -0.022 0.000 0.724 184 G HN 0.503 nan 8.290 nan 0.000 0.514 185 K N -1.409 118.967 120.400 -0.039 0.000 2.502 185 K HA 0.738 5.058 4.320 -0.000 0.000 0.257 185 K C -0.652 175.898 176.600 -0.084 0.000 0.938 185 K CA -1.200 55.059 56.287 -0.045 0.000 0.819 185 K CB 2.476 34.953 32.500 -0.039 0.000 1.333 185 K HN 0.154 nan 8.250 nan 0.000 0.434 186 V N 2.007 121.850 119.914 -0.118 0.000 2.432 186 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 186 V C -0.448 175.441 176.094 -0.341 0.000 1.046 186 V CA -0.414 61.735 62.300 -0.251 0.000 0.945 186 V CB 1.059 32.672 31.823 -0.350 0.000 0.992 186 V HN 0.804 nan 8.190 nan 0.000 0.471 187 S N 5.311 120.826 115.700 -0.308 0.000 2.449 187 S HA 0.700 5.170 4.470 -0.000 0.000 0.310 187 S C -0.595 173.849 174.600 -0.259 0.000 1.096 187 S CA -0.388 57.676 58.200 -0.227 0.000 1.095 187 S CB 0.770 63.917 63.200 -0.089 0.000 1.007 187 S HN 0.418 nan 8.310 nan 0.000 0.474 188 F N 1.408 121.392 119.950 0.056 0.000 2.371 188 F HA 0.387 4.914 4.527 -0.000 0.000 0.329 188 F C 1.010 176.843 175.800 0.054 0.000 1.107 188 F CA -0.836 57.200 58.000 0.060 0.000 1.137 188 F CB 0.381 39.408 39.000 0.044 0.000 1.214 188 F HN 0.218 nan 8.300 nan 0.000 0.536 189 V N 0.000 120.073 119.914 0.266 0.000 2.409 189 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 189 V CA 0.000 62.397 62.300 0.162 0.000 1.235 189 V CB 0.000 31.905 31.823 0.136 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556