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 3e5q_1_C DATA FIRST_RESID 18 DATA SEQUENCE NFFPIEKLRN YTQMGLIRDF AKGSAVIMPG EEITSMIFLV EGKIKLDIIF DATA SEQUENCE EDGSEKLLYY AGGNSLIGKL YPTGNNIYAT AMEPTRTCWF SEKSLRTVFR DATA SEQUENCE TDEDMIFEIF KNYLTKVAYY ARQVAXXXXX XPTIRILRLF YELCSSQGKR DATA SEQUENCE VGDTYEITMP LSQKSIGEIT GVHHVTVSRV LACLKRENIL DKKKNKIIVY DATA SEQUENCE NLGELKHLS 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.031 175.510 -0.799 0.000 1.280 18 N CA 0.000 52.520 53.050 -0.884 0.000 0.885 18 N CB 0.000 37.819 38.487 -1.114 0.000 1.341 19 F N 0.673 120.373 119.950 -0.417 0.000 2.214 19 F HA 0.025 4.549 4.527 -0.005 0.000 0.302 19 F C 1.092 176.803 175.800 -0.149 0.000 1.063 19 F CA 1.064 58.914 58.000 -0.251 0.000 1.319 19 F CB -1.243 37.661 39.000 -0.158 0.000 1.046 19 F HN 0.626 nan 8.300 nan 0.000 0.505 20 F N -1.500 118.410 119.950 -0.067 0.000 2.797 20 F HA -0.202 4.322 4.527 -0.005 0.000 0.273 20 F C -1.967 173.800 175.800 -0.055 0.000 1.020 20 F CA -1.245 56.686 58.000 -0.115 0.000 0.961 20 F CB -2.305 36.581 39.000 -0.190 0.000 1.020 20 F HN -0.086 nan 8.300 nan 0.000 0.840 21 P HA -0.052 nan 4.420 nan 0.000 0.262 21 P C 0.480 177.841 177.300 0.102 0.000 1.151 21 P CA 0.814 63.970 63.100 0.093 0.000 0.757 21 P CB 0.478 32.227 31.700 0.082 0.000 0.754 22 I N 2.958 123.588 120.570 0.101 0.000 2.997 22 I HA 0.072 4.239 4.170 -0.005 0.000 0.329 22 I C 0.958 177.214 176.117 0.231 0.000 1.367 22 I CA -0.332 61.057 61.300 0.149 0.000 0.902 22 I CB 0.135 38.224 38.000 0.149 0.000 2.104 22 I HN 0.238 nan 8.210 nan 0.000 0.581 23 E N 2.217 122.537 120.200 0.199 0.000 2.045 23 E HA -0.324 4.023 4.350 -0.005 0.000 0.212 23 E C 2.263 179.000 176.600 0.228 0.000 1.039 23 E CA 2.829 59.364 56.400 0.223 0.000 0.860 23 E CB -0.306 29.487 29.700 0.155 0.000 0.776 23 E HN 0.579 nan 8.360 nan 0.000 0.467 24 K N 1.112 121.622 120.400 0.182 0.000 2.455 24 K HA -0.172 4.145 4.320 -0.005 0.000 0.200 24 K C 1.860 178.613 176.600 0.255 0.000 1.045 24 K CA 1.795 58.199 56.287 0.195 0.000 0.932 24 K CB -1.172 31.431 32.500 0.171 0.000 0.754 24 K HN 0.221 nan 8.250 nan 0.000 0.486 25 L N -0.661 120.689 121.223 0.213 0.000 2.395 25 L HA -0.033 4.304 4.340 -0.005 0.000 0.218 25 L C 2.315 179.219 176.870 0.057 0.000 1.130 25 L CA 0.778 55.706 54.840 0.145 0.000 0.826 25 L CB -0.048 42.119 42.059 0.179 0.000 0.941 25 L HN 0.429 nan 8.230 nan 0.000 0.451 26 R N -0.572 119.938 120.500 0.016 0.000 2.276 26 R HA -0.082 4.255 4.340 -0.005 0.000 0.203 26 R C 1.549 177.856 176.300 0.012 0.000 1.017 26 R CA 0.711 56.754 56.100 -0.096 0.000 1.010 26 R CB -0.229 30.062 30.300 -0.015 0.000 0.900 26 R HN 0.394 nan 8.270 nan 0.000 0.469 27 N N -0.654 118.111 118.700 0.109 0.000 2.520 27 N HA -0.129 4.608 4.740 -0.005 0.000 0.185 27 N C 0.020 175.372 175.510 -0.263 0.000 1.068 27 N CA 0.768 53.782 53.050 -0.060 0.000 0.911 27 N CB 0.204 38.658 38.487 -0.054 0.000 0.961 27 N HN 0.240 nan 8.380 nan 0.000 0.446 28 Y N -2.045 118.249 120.300 -0.009 0.000 2.588 28 Y HA 0.141 4.688 4.550 -0.005 0.000 0.247 28 Y C 1.756 177.741 175.900 0.143 0.000 1.157 28 Y CA -0.261 57.861 58.100 0.037 0.000 1.215 28 Y CB -0.219 38.219 38.460 -0.036 0.000 1.245 28 Y HN 0.044 nan 8.280 nan 0.000 0.534 29 T N -2.660 111.993 114.554 0.165 0.000 3.139 29 T HA -0.182 4.165 4.350 -0.005 0.000 0.267 29 T C 1.238 175.955 174.700 0.028 0.000 1.164 29 T CA 1.203 63.355 62.100 0.088 0.000 1.075 29 T CB -0.044 68.762 68.868 -0.103 0.000 0.904 29 T HN 0.290 nan 8.240 nan 0.000 0.540 30 Q N 1.461 121.294 119.800 0.054 0.000 2.119 30 Q HA 0.202 4.539 4.340 -0.005 0.000 0.201 30 Q C 2.040 178.071 176.000 0.051 0.000 0.972 30 Q CA 1.055 56.872 55.803 0.024 0.000 0.847 30 Q CB -0.646 28.099 28.738 0.012 0.000 0.903 30 Q HN 0.545 nan 8.270 nan 0.000 0.433 31 M N 0.514 120.205 119.600 0.153 0.000 2.691 31 M HA 0.195 4.672 4.480 -0.005 0.000 0.227 31 M C 0.174 176.568 176.300 0.157 0.000 1.120 31 M CA 0.296 55.704 55.300 0.180 0.000 1.034 31 M CB -0.107 32.645 32.600 0.255 0.000 1.675 31 M HN 0.180 nan 8.290 nan 0.000 0.514 32 G N 0.513 109.309 108.800 -0.007 0.000 2.659 32 G HA2 0.593 4.550 3.960 -0.005 0.000 0.296 32 G HA3 0.593 4.550 3.960 -0.005 0.000 0.296 32 G C -1.734 173.044 174.900 -0.203 0.000 1.369 32 G CA -0.745 44.175 45.100 -0.300 0.000 0.937 32 G HN 0.032 nan 8.290 nan 0.000 0.485 33 L N 1.344 122.470 121.223 -0.162 0.000 2.315 33 L HA 0.412 4.749 4.340 -0.005 0.000 0.283 33 L C 0.461 177.309 176.870 -0.037 0.000 1.089 33 L CA -0.114 54.682 54.840 -0.072 0.000 0.833 33 L CB 0.822 42.864 42.059 -0.029 0.000 1.170 33 L HN 0.391 nan 8.230 nan 0.000 0.442 34 I N 4.642 125.188 120.570 -0.040 0.000 2.499 34 I HA 0.391 4.558 4.170 -0.005 0.000 0.296 34 I C -0.063 176.057 176.117 0.005 0.000 0.992 34 I CA -0.526 60.784 61.300 0.017 0.000 1.297 34 I CB 0.555 38.556 38.000 0.002 0.000 1.410 34 I HN 0.570 nan 8.210 nan 0.000 0.507 35 R N 4.211 124.771 120.500 0.101 0.000 2.605 35 R HA 0.241 4.577 4.340 -0.005 0.000 0.291 35 R C -1.742 174.676 176.300 0.197 0.000 1.226 35 R CA -0.875 55.247 56.100 0.035 0.000 0.981 35 R CB 1.339 31.585 30.300 -0.091 0.000 1.215 35 R HN 0.498 nan 8.270 nan 0.000 0.428 36 D N 1.754 122.165 120.400 0.019 0.000 2.341 36 D HA 0.290 4.927 4.640 -0.005 0.000 0.245 36 D C -0.638 175.619 176.300 -0.071 0.000 1.106 36 D CA 0.629 54.681 54.000 0.087 0.000 0.905 36 D CB 0.643 41.450 40.800 0.012 0.000 1.202 36 D HN 0.156 nan 8.370 nan 0.000 0.426 37 F N 0.419 120.376 119.950 0.012 0.000 2.539 37 F HA 0.508 5.033 4.527 -0.003 0.000 0.318 37 F C 0.300 176.105 175.800 0.008 0.000 1.135 37 F CA -1.100 56.905 58.000 0.009 0.000 0.915 37 F CB 1.470 40.485 39.000 0.024 0.000 1.176 37 F HN 0.272 nan 8.300 nan 0.000 0.440 38 A N 2.983 125.872 122.820 0.115 0.000 2.371 38 A HA 0.509 4.826 4.320 -0.005 0.000 0.257 38 A C -0.112 177.538 177.584 0.110 0.000 1.089 38 A CA -0.653 51.428 52.037 0.073 0.000 0.794 38 A CB 0.426 19.438 19.000 0.021 0.000 1.029 38 A HN 0.749 nan 8.150 nan 0.000 0.488 39 K N 1.130 121.579 120.400 0.082 0.000 2.401 39 K HA 0.411 4.728 4.320 -0.005 0.000 0.278 39 K C 1.010 177.658 176.600 0.080 0.000 1.018 39 K CA 1.018 57.352 56.287 0.080 0.000 0.981 39 K CB 0.157 32.693 32.500 0.061 0.000 0.933 39 K HN 1.901 nan 8.250 nan 0.000 0.477 40 G N 1.757 110.607 108.800 0.084 0.000 2.179 40 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.260 40 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.260 40 G C 0.098 175.056 174.900 0.097 0.000 0.977 40 G CA 0.353 45.505 45.100 0.086 0.000 0.641 40 G HN 0.715 nan 8.290 nan 0.000 0.533 41 S N 0.583 116.355 115.700 0.121 0.000 2.592 41 S HA 0.640 5.107 4.470 -0.005 0.000 0.271 41 S C 0.851 175.535 174.600 0.140 0.000 1.326 41 S CA 0.269 58.560 58.200 0.152 0.000 1.024 41 S CB 1.146 64.478 63.200 0.220 0.000 0.921 41 S HN 1.522 nan 8.310 nan 0.000 0.527 42 A N 2.350 125.234 122.820 0.106 0.000 2.440 42 A HA 0.412 4.729 4.320 -0.005 0.000 0.251 42 A C 0.797 178.471 177.584 0.150 0.000 1.089 42 A CA -0.462 51.572 52.037 -0.006 0.000 0.779 42 A CB 0.109 19.114 19.000 0.008 0.000 1.022 42 A HN 0.716 nan 8.150 nan 0.000 0.492 43 V N 2.240 122.134 119.914 -0.033 0.000 3.090 43 V HA 0.245 4.362 4.120 -0.005 0.000 0.237 43 V C 0.383 176.513 176.094 0.059 0.000 1.209 43 V CA 0.592 62.875 62.300 -0.028 0.000 1.209 43 V CB -0.286 31.321 31.823 -0.360 0.000 0.971 43 V HN 0.681 nan 8.190 nan 0.000 0.477 44 I N 1.477 122.009 120.570 -0.064 0.000 2.448 44 I HA 0.364 4.531 4.170 -0.005 0.000 0.281 44 I C -0.547 175.528 176.117 -0.069 0.000 1.027 44 I CA -0.231 61.059 61.300 -0.016 0.000 1.111 44 I CB 1.845 39.809 38.000 -0.060 0.000 1.236 44 I HN 0.121 nan 8.210 nan 0.000 0.452 45 M N 7.802 127.408 119.600 0.009 0.000 2.252 45 M HA 0.177 4.654 4.480 -0.005 0.000 0.348 45 M C -2.263 174.076 176.300 0.065 0.000 1.334 45 M CA -1.266 54.062 55.300 0.047 0.000 1.071 45 M CB -0.262 32.380 32.600 0.071 0.000 1.763 45 M HN 0.152 nan 8.290 nan 0.000 0.452 46 P HA 0.093 nan 4.420 nan 0.000 0.264 46 P C 0.802 178.134 177.300 0.054 0.000 1.236 46 P CA 0.738 63.889 63.100 0.084 0.000 0.811 46 P CB 0.298 32.069 31.700 0.119 0.000 0.840 47 G N 2.019 110.840 108.800 0.035 0.000 2.195 47 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.224 47 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.224 47 G C 0.187 175.111 174.900 0.039 0.000 0.990 47 G CA -0.361 44.758 45.100 0.032 0.000 0.639 47 G HN 0.592 nan 8.290 nan 0.000 0.514 48 E N 1.177 121.405 120.200 0.047 0.000 2.413 48 E HA 0.271 4.618 4.350 -0.005 0.000 0.263 48 E C -0.021 176.613 176.600 0.056 0.000 1.015 48 E CA -0.060 56.374 56.400 0.056 0.000 0.916 48 E CB 0.364 30.106 29.700 0.070 0.000 0.947 48 E HN 0.425 nan 8.360 nan 0.000 0.440 49 E N 5.479 125.717 120.200 0.062 0.000 2.156 49 E HA 0.164 4.511 4.350 -0.005 0.000 0.279 49 E C -0.534 176.113 176.600 0.078 0.000 0.965 49 E CA -0.765 55.671 56.400 0.060 0.000 0.789 49 E CB 0.688 30.422 29.700 0.056 0.000 1.098 49 E HN 0.369 nan 8.360 nan 0.000 0.397 50 I N 3.342 123.946 120.570 0.056 0.000 2.577 50 I HA 0.202 4.369 4.170 -0.005 0.000 0.300 50 I C 0.694 176.830 176.117 0.031 0.000 0.990 50 I CA -0.329 60.999 61.300 0.046 0.000 1.283 50 I CB 1.184 39.174 38.000 -0.017 0.000 1.411 50 I HN 0.698 nan 8.210 nan 0.000 0.515 51 T N -0.682 113.888 114.554 0.026 0.000 4.713 51 T HA 0.238 4.585 4.350 -0.005 0.000 0.291 51 T C -0.100 174.598 174.700 -0.004 0.000 0.916 51 T CA -0.469 61.625 62.100 -0.009 0.000 0.980 51 T CB -0.489 68.402 68.868 0.039 0.000 0.915 51 T HN 0.448 nan 8.240 nan 0.000 0.429 52 S N 1.591 117.261 115.700 -0.050 0.000 2.592 52 S HA 0.605 5.072 4.470 -0.005 0.000 0.275 52 S C -0.747 173.721 174.600 -0.221 0.000 1.169 52 S CA -0.734 57.425 58.200 -0.067 0.000 0.958 52 S CB 0.875 64.117 63.200 0.071 0.000 1.095 52 S HN 0.344 nan 8.310 nan 0.000 0.471 53 M N 3.434 122.945 119.600 -0.148 0.000 2.233 53 M HA 0.398 4.875 4.480 -0.005 0.000 0.350 53 M C -0.623 175.526 176.300 -0.251 0.000 1.176 53 M CA -0.101 55.119 55.300 -0.134 0.000 1.150 53 M CB -0.007 32.598 32.600 0.008 0.000 1.530 53 M HN 0.501 nan 8.290 nan 0.000 0.459 54 I N 3.717 124.094 120.570 -0.321 0.000 2.405 54 I HA 0.230 4.397 4.170 -0.005 0.000 0.280 54 I C -0.615 175.397 176.117 -0.175 0.000 1.027 54 I CA -0.210 60.788 61.300 -0.503 0.000 1.161 54 I CB 0.566 38.061 38.000 -0.841 0.000 1.300 54 I HN 0.436 nan 8.210 nan 0.000 0.463 55 F N 7.176 127.067 119.950 -0.098 0.000 2.466 55 F HA 0.308 4.832 4.527 -0.005 0.000 0.363 55 F C 0.147 175.946 175.800 -0.002 0.000 1.109 55 F CA -0.300 57.720 58.000 0.033 0.000 1.161 55 F CB 0.467 39.586 39.000 0.199 0.000 1.117 55 F HN 0.349 nan 8.300 nan 0.000 0.539 56 L N 8.934 129.851 121.223 -0.511 0.000 2.462 56 L HA 0.097 4.434 4.340 -0.005 0.000 0.283 56 L C 1.073 177.876 176.870 -0.112 0.000 1.166 56 L CA -0.353 54.335 54.840 -0.254 0.000 0.964 56 L CB 0.778 42.635 42.059 -0.338 0.000 1.294 56 L HN 0.813 nan 8.230 nan 0.000 0.449 57 V N 1.771 121.925 119.914 0.400 0.000 2.809 57 V HA -0.011 4.106 4.120 -0.005 0.000 0.256 57 V C 0.733 176.954 176.094 0.212 0.000 1.080 57 V CA 1.441 64.058 62.300 0.529 0.000 1.102 57 V CB 0.259 32.348 31.823 0.442 0.000 0.705 57 V HN 0.703 nan 8.190 nan 0.000 0.475 58 E N -0.646 119.621 120.200 0.111 0.000 3.428 58 E HA 0.569 4.915 4.350 -0.005 0.000 0.286 58 E C 0.017 176.632 176.600 0.025 0.000 1.204 58 E CA 0.269 56.709 56.400 0.067 0.000 1.015 58 E CB 0.445 30.197 29.700 0.086 0.000 1.370 58 E HN 1.167 nan 8.360 nan 0.000 0.391 59 G N 1.225 110.005 108.800 -0.032 0.000 2.439 59 G HA2 0.208 4.165 3.960 -0.005 0.000 0.186 59 G HA3 0.208 4.165 3.960 -0.005 0.000 0.186 59 G C -1.248 173.571 174.900 -0.134 0.000 1.260 59 G CA -0.100 44.972 45.100 -0.047 0.000 1.020 59 G HN 0.422 nan 8.290 nan 0.000 0.470 60 K N -0.133 120.204 120.400 -0.105 0.000 2.570 60 K HA 0.562 4.879 4.320 -0.005 0.000 0.256 60 K C -1.871 174.686 176.600 -0.071 0.000 0.939 60 K CA -0.777 55.423 56.287 -0.144 0.000 0.833 60 K CB 1.512 33.950 32.500 -0.103 0.000 1.318 60 K HN 0.557 nan 8.250 nan 0.000 0.433 61 I N 3.272 123.783 120.570 -0.099 0.000 2.390 61 I HA 0.239 4.406 4.170 -0.005 0.000 0.283 61 I C 0.165 176.228 176.117 -0.089 0.000 1.016 61 I CA -0.782 60.458 61.300 -0.101 0.000 1.151 61 I CB 1.512 39.408 38.000 -0.173 0.000 1.293 61 I HN 0.758 nan 8.210 nan 0.000 0.458 62 K N 7.190 127.536 120.400 -0.091 0.000 2.336 62 K HA 0.378 4.694 4.320 -0.005 0.000 0.290 62 K C -0.702 175.745 176.600 -0.254 0.000 1.067 62 K CA -0.140 55.979 56.287 -0.280 0.000 0.962 62 K CB -0.149 32.241 32.500 -0.183 0.000 1.008 62 K HN 0.478 nan 8.250 nan 0.000 0.467 63 L N 3.524 124.569 121.223 -0.297 0.000 2.281 63 L HA 0.324 4.661 4.340 -0.005 0.000 0.285 63 L C -0.311 176.401 176.870 -0.263 0.000 1.074 63 L CA -0.153 54.527 54.840 -0.266 0.000 0.817 63 L CB 1.451 43.309 42.059 -0.335 0.000 1.168 63 L HN 0.671 nan 8.230 nan 0.000 0.434 64 D N 3.056 123.360 120.400 -0.161 0.000 2.252 64 D HA 0.473 5.110 4.640 -0.005 0.000 0.245 64 D C -0.567 175.634 176.300 -0.165 0.000 1.009 64 D CA -0.242 53.687 54.000 -0.119 0.000 0.870 64 D CB 2.560 43.363 40.800 0.005 0.000 1.251 64 D HN 0.258 nan 8.370 nan 0.000 0.460 65 I N 2.354 122.777 120.570 -0.246 0.000 2.378 65 I HA 0.308 4.475 4.170 -0.005 0.000 0.291 65 I C -0.856 174.990 176.117 -0.453 0.000 0.992 65 I CA -0.728 60.346 61.300 -0.375 0.000 1.154 65 I CB 0.809 38.505 38.000 -0.508 0.000 1.315 65 I HN 0.198 nan 8.210 nan 0.000 0.448 66 I N 8.117 128.496 120.570 -0.317 0.000 2.395 66 I HA 0.252 4.419 4.170 -0.005 0.000 0.289 66 I C -0.243 175.684 176.117 -0.317 0.000 1.023 66 I CA 0.219 61.377 61.300 -0.237 0.000 1.350 66 I CB 0.724 38.676 38.000 -0.081 0.000 1.409 66 I HN 0.301 nan 8.210 nan 0.000 0.507 67 F N 3.294 123.242 119.950 -0.003 0.000 2.380 67 F HA 0.310 4.834 4.527 -0.005 0.000 0.319 67 F C 1.641 177.443 175.800 0.004 0.000 1.113 67 F CA -0.378 57.622 58.000 0.000 0.000 1.056 67 F CB 0.524 39.528 39.000 0.007 0.000 1.289 67 F HN 0.503 nan 8.300 nan 0.000 0.515 68 E N 0.870 121.206 120.200 0.226 0.000 2.059 68 E HA -0.330 4.017 4.350 -0.005 0.000 0.237 68 E C 1.890 178.557 176.600 0.111 0.000 1.023 68 E CA 2.434 58.911 56.400 0.128 0.000 0.918 68 E CB -0.401 29.361 29.700 0.103 0.000 0.824 68 E HN 0.760 nan 8.360 nan 0.000 0.534 69 D N -0.970 119.494 120.400 0.107 0.000 2.218 69 D HA -0.229 4.408 4.640 -0.005 0.000 0.194 69 D C 1.385 177.730 176.300 0.074 0.000 1.007 69 D CA 1.817 55.863 54.000 0.077 0.000 0.879 69 D CB -0.485 40.355 40.800 0.065 0.000 0.918 69 D HN 0.551 nan 8.370 nan 0.000 0.449 70 G N -0.472 108.389 108.800 0.103 0.000 2.198 70 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.156 70 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.156 70 G C 0.195 175.146 174.900 0.085 0.000 1.012 70 G CA 0.436 45.581 45.100 0.074 0.000 0.692 70 G HN 0.865 nan 8.290 nan 0.000 0.492 71 S N -0.264 115.526 115.700 0.150 0.000 2.601 71 S HA 0.730 5.197 4.470 -0.005 0.000 0.271 71 S C 0.325 175.061 174.600 0.227 0.000 1.305 71 S CA 0.216 58.521 58.200 0.176 0.000 1.022 71 S CB 2.352 65.662 63.200 0.183 0.000 0.940 71 S HN 0.417 nan 8.310 nan 0.000 0.525 72 E N 1.010 121.293 120.200 0.139 0.000 3.029 72 E HA 0.746 5.093 4.350 -0.005 0.000 0.249 72 E C -0.522 176.186 176.600 0.179 0.000 1.089 72 E CA -0.555 55.890 56.400 0.075 0.000 1.089 72 E CB 0.741 30.434 29.700 -0.012 0.000 1.428 72 E HN 0.997 nan 8.360 nan 0.000 0.555 73 K N 0.271 120.728 120.400 0.095 0.000 3.518 73 K HA 0.082 4.399 4.320 -0.005 0.000 0.460 73 K C -1.342 175.280 176.600 0.038 0.000 1.259 73 K CA -0.171 56.198 56.287 0.137 0.000 0.994 73 K CB -1.250 31.452 32.500 0.336 0.000 1.161 73 K HN 0.534 nan 8.250 nan 0.000 0.446 74 L N 3.941 125.189 121.223 0.042 0.000 2.462 74 L HA 0.399 4.736 4.340 -0.005 0.000 0.272 74 L C 1.341 178.191 176.870 -0.033 0.000 1.166 74 L CA -0.293 54.536 54.840 -0.018 0.000 0.880 74 L CB 0.446 42.526 42.059 0.035 0.000 1.142 74 L HN 0.821 nan 8.230 nan 0.000 0.473 75 L N 5.472 126.599 121.223 -0.161 0.000 2.051 75 L HA 0.156 4.493 4.340 -0.005 0.000 0.202 75 L C -0.173 176.645 176.870 -0.085 0.000 1.097 75 L CA 0.753 55.441 54.840 -0.253 0.000 0.762 75 L CB 0.056 41.784 42.059 -0.551 0.000 0.913 75 L HN 0.825 nan 8.230 nan 0.000 0.447 76 Y N -4.813 115.469 120.300 -0.030 0.000 2.713 76 Y HA 0.409 4.956 4.550 -0.005 0.000 0.335 76 Y C -1.466 174.372 175.900 -0.104 0.000 1.222 76 Y CA -1.710 56.414 58.100 0.041 0.000 1.061 76 Y CB 0.670 39.246 38.460 0.193 0.000 1.314 76 Y HN -0.101 nan 8.280 nan 0.000 0.453 77 Y N 1.148 121.668 120.300 0.366 0.000 2.342 77 Y HA 0.759 5.306 4.550 -0.005 0.000 0.334 77 Y C 0.071 176.104 175.900 0.222 0.000 1.067 77 Y CA -0.545 57.709 58.100 0.258 0.000 1.128 77 Y CB 2.055 40.680 38.460 0.275 0.000 1.200 77 Y HN 0.816 nan 8.280 nan 0.000 0.464 78 A N 1.880 124.742 122.820 0.070 0.000 2.374 78 A HA 0.851 5.168 4.320 -0.005 0.000 0.305 78 A C -0.230 176.899 177.584 -0.758 0.000 1.053 78 A CA -0.050 51.835 52.037 -0.253 0.000 0.726 78 A CB 0.950 19.883 19.000 -0.112 0.000 1.229 78 A HN 0.872 nan 8.150 nan 0.000 0.431 79 G N 0.118 107.952 108.800 -1.610 0.000 3.176 79 G HA2 0.627 4.584 3.960 -0.005 0.000 0.272 79 G HA3 0.627 4.584 3.960 -0.005 0.000 0.272 79 G C 0.379 174.880 174.900 -0.666 0.000 1.349 79 G CA -0.193 44.041 45.100 -1.443 0.000 0.953 79 G HN 1.514 nan 8.290 nan 0.000 0.559 80 G N -0.062 108.567 108.800 -0.285 0.000 2.134 80 G HA2 0.211 4.168 3.960 -0.005 0.000 0.253 80 G HA3 0.211 4.168 3.960 -0.005 0.000 0.253 80 G C 0.385 175.230 174.900 -0.092 0.000 0.960 80 G CA 0.945 45.991 45.100 -0.090 0.000 0.922 80 G HN 1.052 nan 8.290 nan 0.000 0.394 81 N N 0.383 118.975 118.700 -0.180 0.000 2.783 81 N HA -0.172 4.565 4.740 -0.005 0.000 0.247 81 N C 0.498 175.743 175.510 -0.442 0.000 1.089 81 N CA 1.251 54.088 53.050 -0.354 0.000 0.690 81 N CB -1.351 37.142 38.487 0.010 0.000 0.991 81 N HN 0.533 nan 8.380 nan 0.000 0.552 82 S N -0.254 115.147 115.700 -0.499 0.000 2.719 82 S HA 0.682 5.149 4.470 -0.005 0.000 0.285 82 S C 0.689 175.073 174.600 -0.359 0.000 1.137 82 S CA -0.519 57.498 58.200 -0.304 0.000 1.012 82 S CB 1.531 64.590 63.200 -0.236 0.000 1.134 82 S HN 0.256 nan 8.310 nan 0.000 0.544 83 L N 1.727 122.845 121.223 -0.176 0.000 2.804 83 L HA 0.456 4.793 4.340 -0.005 0.000 0.294 83 L C -0.383 176.473 176.870 -0.023 0.000 1.355 83 L CA -0.066 54.721 54.840 -0.088 0.000 0.749 83 L CB -0.375 41.711 42.059 0.045 0.000 1.103 83 L HN 0.657 nan 8.230 nan 0.000 0.542 84 I N -1.052 119.479 120.570 -0.066 0.000 3.427 84 I HA 0.619 4.786 4.170 -0.005 0.000 0.272 84 I C 0.985 177.065 176.117 -0.062 0.000 1.285 84 I CA 0.386 61.680 61.300 -0.009 0.000 1.300 84 I CB -0.210 37.772 38.000 -0.030 0.000 1.378 84 I HN 0.512 nan 8.210 nan 0.000 0.634 85 G N 1.759 110.523 108.800 -0.060 0.000 2.617 85 G HA2 -0.039 3.917 3.960 -0.005 0.000 0.686 85 G HA3 -0.039 3.917 3.960 -0.005 0.000 0.686 85 G C -0.827 174.043 174.900 -0.051 0.000 1.214 85 G CA -0.414 44.606 45.100 -0.134 0.000 0.796 85 G HN 0.986 nan 8.290 nan 0.000 0.654 86 K N -0.134 120.219 120.400 -0.080 0.000 2.642 86 K HA 0.898 5.215 4.320 -0.005 0.000 0.273 86 K C 0.817 177.327 176.600 -0.149 0.000 1.029 86 K CA -0.873 55.377 56.287 -0.063 0.000 1.071 86 K CB 1.053 33.530 32.500 -0.038 0.000 1.451 86 K HN 0.358 nan 8.250 nan 0.000 0.559 87 L N -1.426 119.646 121.223 -0.252 0.000 3.617 87 L HA 0.280 4.617 4.340 -0.005 0.000 0.336 87 L C -0.619 175.846 176.870 -0.674 0.000 1.141 87 L CA -0.157 54.403 54.840 -0.468 0.000 1.225 87 L CB 0.768 42.434 42.059 -0.654 0.000 1.725 87 L HN 0.543 nan 8.230 nan 0.000 0.621 88 Y N 0.213 120.519 120.300 0.010 0.000 2.598 88 Y HA 0.486 5.033 4.550 -0.005 0.000 0.340 88 Y C -1.996 173.911 175.900 0.011 0.000 1.038 88 Y CA -2.774 55.333 58.100 0.011 0.000 1.100 88 Y CB 0.486 38.952 38.460 0.009 0.000 1.281 88 Y HN -0.193 nan 8.280 nan 0.000 0.488 89 P HA -0.142 nan 4.420 nan 0.000 0.267 89 P C 0.343 177.702 177.300 0.099 0.000 1.175 89 P CA 0.917 64.078 63.100 0.103 0.000 0.763 89 P CB 0.439 32.191 31.700 0.088 0.000 0.795 90 T N -1.863 112.724 114.554 0.055 0.000 3.641 90 T HA 0.345 4.692 4.350 -0.005 0.000 0.313 90 T C 1.070 175.780 174.700 0.016 0.000 0.952 90 T CA 0.361 62.487 62.100 0.043 0.000 1.004 90 T CB -1.107 67.791 68.868 0.050 0.000 1.209 90 T HN 0.654 nan 8.240 nan 0.000 0.493 91 G N 2.160 110.969 108.800 0.015 0.000 2.320 91 G HA2 -0.330 3.627 3.960 -0.005 0.000 0.291 91 G HA3 -0.330 3.627 3.960 -0.005 0.000 0.291 91 G C 0.357 175.247 174.900 -0.016 0.000 0.994 91 G CA 0.624 45.727 45.100 0.005 0.000 0.760 91 G HN 0.635 nan 8.290 nan 0.000 0.514 92 N N 0.307 118.983 118.700 -0.039 0.000 2.597 92 N HA 0.180 4.917 4.740 -0.005 0.000 0.269 92 N C 0.437 175.878 175.510 -0.115 0.000 1.204 92 N CA -0.018 52.977 53.050 -0.091 0.000 0.947 92 N CB -0.186 38.233 38.487 -0.114 0.000 1.258 92 N HN 0.658 nan 8.380 nan 0.000 0.508 93 N N 0.702 119.358 118.700 -0.074 0.000 1.507 93 N HA -0.198 4.539 4.740 -0.005 0.000 0.385 93 N C -0.660 174.791 175.510 -0.098 0.000 1.197 93 N CA 0.719 53.731 53.050 -0.063 0.000 0.758 93 N CB 0.275 38.738 38.487 -0.040 0.000 0.964 93 N HN 0.143 nan 8.380 nan 0.000 0.541 94 I N 2.675 123.206 120.570 -0.066 0.000 2.910 94 I HA 0.279 4.446 4.170 -0.005 0.000 0.310 94 I C -0.765 175.359 176.117 0.011 0.000 1.043 94 I CA -0.611 60.639 61.300 -0.084 0.000 1.053 94 I CB 1.617 39.546 38.000 -0.118 0.000 1.242 94 I HN 0.599 nan 8.210 nan 0.000 0.452 95 Y N 3.220 123.444 120.300 -0.127 0.000 2.475 95 Y HA 0.662 5.209 4.550 -0.005 0.000 0.343 95 Y C -0.614 175.225 175.900 -0.102 0.000 1.068 95 Y CA -0.587 57.461 58.100 -0.087 0.000 1.307 95 Y CB 1.007 39.426 38.460 -0.068 0.000 1.097 95 Y HN 0.582 nan 8.280 nan 0.000 0.530 96 A N 3.164 125.779 122.820 -0.342 0.000 2.312 96 A HA 0.874 5.191 4.320 -0.005 0.000 0.326 96 A C -0.599 176.745 177.584 -0.400 0.000 1.172 96 A CA -0.289 51.571 52.037 -0.295 0.000 0.821 96 A CB 0.673 19.535 19.000 -0.230 0.000 1.166 96 A HN 0.666 nan 8.150 nan 0.000 0.493 97 T N -0.128 114.274 114.554 -0.254 0.000 2.991 97 T HA 0.652 4.998 4.350 -0.005 0.000 0.303 97 T C -0.152 174.504 174.700 -0.073 0.000 1.015 97 T CA 0.037 62.021 62.100 -0.192 0.000 1.007 97 T CB 1.122 69.898 68.868 -0.154 0.000 1.034 97 T HN 1.635 nan 8.240 nan 0.000 0.446 98 A N 3.515 126.299 122.820 -0.060 0.000 2.567 98 A HA 0.352 4.669 4.320 -0.005 0.000 0.240 98 A C 1.021 178.624 177.584 0.032 0.000 1.053 98 A CA -0.102 51.920 52.037 -0.024 0.000 0.755 98 A CB -0.274 18.742 19.000 0.025 0.000 0.978 98 A HN 1.005 nan 8.150 nan 0.000 0.507 99 M N 1.025 120.648 119.600 0.037 0.000 2.431 99 M HA 0.141 4.618 4.480 -0.005 0.000 0.237 99 M C 0.232 176.567 176.300 0.059 0.000 1.130 99 M CA 0.599 55.939 55.300 0.067 0.000 1.002 99 M CB -0.169 32.491 32.600 0.100 0.000 1.524 99 M HN 0.917 nan 8.290 nan 0.000 0.482 100 E N -1.931 118.300 120.200 0.053 0.000 2.382 100 E HA 0.227 4.574 4.350 -0.005 0.000 0.280 100 E C -2.980 173.660 176.600 0.066 0.000 1.161 100 E CA -1.819 54.614 56.400 0.055 0.000 0.905 100 E CB 0.034 29.761 29.700 0.045 0.000 1.268 100 E HN -0.263 nan 8.360 nan 0.000 0.426 101 P HA -0.132 nan 4.420 nan 0.000 0.241 101 P C -0.720 176.631 177.300 0.084 0.000 1.093 101 P CA 0.941 64.088 63.100 0.079 0.000 0.843 101 P CB -0.418 31.316 31.700 0.057 0.000 0.760 102 T N 4.271 118.900 114.554 0.126 0.000 2.841 102 T HA 0.432 4.779 4.350 -0.005 0.000 0.285 102 T C 0.074 174.893 174.700 0.197 0.000 0.991 102 T CA -0.918 61.248 62.100 0.110 0.000 0.966 102 T CB 1.887 70.782 68.868 0.046 0.000 0.962 102 T HN 0.328 nan 8.240 nan 0.000 0.438 103 R N 2.155 122.757 120.500 0.170 0.000 2.338 103 R HA 0.582 4.919 4.340 -0.005 0.000 0.317 103 R C -0.095 176.340 176.300 0.225 0.000 0.968 103 R CA -0.489 55.749 56.100 0.230 0.000 0.849 103 R CB 0.808 31.210 30.300 0.170 0.000 1.128 103 R HN 0.774 nan 8.270 nan 0.000 0.448 104 T N 0.124 114.855 114.554 0.295 0.000 2.897 104 T HA 0.437 4.784 4.350 -0.005 0.000 0.278 104 T C -0.170 174.757 174.700 0.379 0.000 0.981 104 T CA -0.748 61.522 62.100 0.283 0.000 0.973 104 T CB 1.445 70.479 68.868 0.277 0.000 1.092 104 T HN 0.713 nan 8.240 nan 0.000 0.543 105 C N 1.128 120.647 119.300 0.365 0.000 2.535 105 C HA 0.712 5.169 4.460 -0.005 0.000 0.319 105 C C -1.839 173.202 174.990 0.084 0.000 1.171 105 C CA -0.950 58.200 59.018 0.219 0.000 1.394 105 C CB -0.050 27.688 27.740 -0.003 0.000 1.990 105 C HN 0.888 nan 8.230 nan 0.000 0.466 106 W N 5.431 126.556 121.300 -0.293 0.000 2.278 106 W HA 0.514 5.172 4.660 -0.003 0.000 0.317 106 W C -0.671 175.644 176.519 -0.339 0.000 1.030 106 W CA -0.764 56.463 57.345 -0.197 0.000 1.334 106 W CB 0.620 30.031 29.460 -0.083 0.000 1.215 106 W HN 0.571 nan 8.180 nan 0.000 0.405 107 F N 3.482 123.474 119.950 0.070 0.000 2.334 107 F HA 0.240 4.765 4.527 -0.004 0.000 0.365 107 F C 0.842 176.623 175.800 -0.031 0.000 1.124 107 F CA -0.666 57.334 58.000 -0.000 0.000 1.166 107 F CB 0.452 39.412 39.000 -0.067 0.000 1.355 107 F HN 0.092 nan 8.300 nan 0.000 0.532 108 S N 1.525 117.317 115.700 0.153 0.000 2.438 108 S HA 0.185 4.652 4.470 -0.005 0.000 0.293 108 S C 1.034 175.663 174.600 0.048 0.000 1.141 108 S CA -0.810 57.442 58.200 0.087 0.000 1.080 108 S CB 1.481 64.747 63.200 0.110 0.000 0.978 108 S HN 0.815 nan 8.310 nan 0.000 0.479 109 E N 2.884 123.078 120.200 -0.010 0.000 2.661 109 E HA -0.457 3.890 4.350 -0.005 0.000 0.250 109 E C 2.210 178.799 176.600 -0.018 0.000 1.059 109 E CA 2.907 59.288 56.400 -0.033 0.000 1.381 109 E CB -0.805 28.886 29.700 -0.016 0.000 1.255 109 E HN 0.900 nan 8.360 nan 0.000 0.469 110 K N -0.093 120.315 120.400 0.014 0.000 2.211 110 K HA -0.191 4.125 4.320 -0.005 0.000 0.204 110 K C 2.022 178.627 176.600 0.008 0.000 1.047 110 K CA 2.188 58.486 56.287 0.017 0.000 0.935 110 K CB -0.995 31.522 32.500 0.029 0.000 0.728 110 K HN 0.528 nan 8.250 nan 0.000 0.452 111 S N 0.320 116.033 115.700 0.023 0.000 2.357 111 S HA -0.021 4.446 4.470 -0.005 0.000 0.221 111 S C 2.214 176.773 174.600 -0.068 0.000 1.031 111 S CA 1.069 59.309 58.200 0.066 0.000 0.982 111 S CB -0.325 62.990 63.200 0.191 0.000 0.853 111 S HN 0.468 nan 8.310 nan 0.000 0.458 112 L N 1.071 122.156 121.223 -0.229 0.000 1.961 112 L HA -0.045 4.292 4.340 -0.005 0.000 0.210 112 L C 3.001 179.429 176.870 -0.736 0.000 1.072 112 L CA 1.633 56.050 54.840 -0.704 0.000 0.749 112 L CB -0.650 40.940 42.059 -0.781 0.000 0.889 112 L HN 0.259 nan 8.230 nan 0.000 0.432 113 R N -0.632 119.652 120.500 -0.360 0.000 2.386 113 R HA -0.326 4.010 4.340 -0.005 0.000 0.252 113 R C 2.106 178.384 176.300 -0.035 0.000 1.058 113 R CA 2.837 58.899 56.100 -0.063 0.000 0.938 113 R CB -1.000 29.298 30.300 -0.004 0.000 0.931 113 R HN 0.602 nan 8.270 nan 0.000 0.455 114 T N -0.841 113.669 114.554 -0.072 0.000 2.590 114 T HA -0.105 4.242 4.350 -0.005 0.000 0.257 114 T C 1.936 176.636 174.700 0.000 0.000 1.080 114 T CA 1.392 63.488 62.100 -0.007 0.000 1.180 114 T CB -0.870 68.013 68.868 0.025 0.000 0.865 114 T HN 0.054 nan 8.240 nan 0.000 0.403 115 V N 1.586 121.451 119.914 -0.082 0.000 2.226 115 V HA -0.261 3.856 4.120 -0.005 0.000 0.254 115 V C 2.507 178.603 176.094 0.004 0.000 1.065 115 V CA 2.164 64.407 62.300 -0.095 0.000 1.039 115 V CB -1.166 30.355 31.823 -0.503 0.000 0.653 115 V HN 0.303 nan 8.190 nan 0.000 0.450 116 F N 0.424 120.281 119.950 -0.154 0.000 2.087 116 F HA -0.212 4.312 4.527 -0.005 0.000 0.299 116 F C 2.631 178.398 175.800 -0.055 0.000 1.100 116 F CA 1.809 59.731 58.000 -0.130 0.000 1.226 116 F CB -1.077 37.843 39.000 -0.133 0.000 0.983 116 F HN 0.122 nan 8.300 nan 0.000 0.479 117 R N -0.917 119.696 120.500 0.188 0.000 2.115 117 R HA -0.089 4.248 4.340 -0.005 0.000 0.230 117 R C 2.078 178.444 176.300 0.110 0.000 1.111 117 R CA 1.654 57.824 56.100 0.117 0.000 0.976 117 R CB -0.691 29.661 30.300 0.085 0.000 0.870 117 R HN 0.235 nan 8.270 nan 0.000 0.445 118 T N -0.256 114.377 114.554 0.131 0.000 2.857 118 T HA -0.102 4.245 4.350 -0.005 0.000 0.266 118 T C 0.114 174.924 174.700 0.183 0.000 1.048 118 T CA 1.156 63.350 62.100 0.157 0.000 1.139 118 T CB -0.010 68.997 68.868 0.231 0.000 0.874 118 T HN 0.201 nan 8.240 nan 0.000 0.455 119 D N -0.335 120.182 120.400 0.195 0.000 2.738 119 D HA 0.178 4.815 4.640 -0.005 0.000 0.218 119 D C 0.215 176.586 176.300 0.119 0.000 1.345 119 D CA -0.387 53.721 54.000 0.180 0.000 0.943 119 D CB 1.165 42.154 40.800 0.315 0.000 1.514 119 D HN -0.073 nan 8.370 nan 0.000 0.585 120 E N 1.926 122.184 120.200 0.096 0.000 2.158 120 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 120 E C 0.612 177.244 176.600 0.053 0.000 0.982 120 E CA 0.635 57.066 56.400 0.052 0.000 0.823 120 E CB 0.324 30.056 29.700 0.054 0.000 0.766 120 E HN 0.538 nan 8.360 nan 0.000 0.468 121 D N 0.640 121.105 120.400 0.109 0.000 2.158 121 D HA -0.223 4.413 4.640 -0.005 0.000 0.197 121 D C 1.812 178.174 176.300 0.103 0.000 0.995 121 D CA 0.913 55.002 54.000 0.148 0.000 0.846 121 D CB -0.109 40.764 40.800 0.122 0.000 0.941 121 D HN 0.243 nan 8.370 nan 0.000 0.456 122 M N 0.740 120.357 119.600 0.028 0.000 2.108 122 M HA -0.151 4.325 4.480 -0.005 0.000 0.257 122 M C 2.447 178.749 176.300 0.003 0.000 1.071 122 M CA 0.812 56.120 55.300 0.014 0.000 1.093 122 M CB -1.013 31.524 32.600 -0.106 0.000 1.345 122 M HN 0.101 nan 8.290 nan 0.000 0.403 123 I N -0.951 119.431 120.570 -0.313 0.000 2.145 123 I HA -0.359 3.807 4.170 -0.005 0.000 0.244 123 I C 2.240 178.043 176.117 -0.523 0.000 1.075 123 I CA 1.742 62.485 61.300 -0.928 0.000 1.332 123 I CB -0.529 36.708 38.000 -1.272 0.000 1.033 123 I HN 0.139 nan 8.210 nan 0.000 0.410 124 F N 0.431 120.324 119.950 -0.094 0.000 2.234 124 F HA -0.123 4.401 4.527 -0.005 0.000 0.296 124 F C 2.573 178.420 175.800 0.080 0.000 1.089 124 F CA 0.759 58.780 58.000 0.035 0.000 1.343 124 F CB -0.301 38.710 39.000 0.018 0.000 1.040 124 F HN -0.040 nan 8.300 nan 0.000 0.498 125 E N 0.823 121.137 120.200 0.189 0.000 2.065 125 E HA -0.228 4.119 4.350 -0.005 0.000 0.201 125 E C 2.204 178.883 176.600 0.131 0.000 1.016 125 E CA 1.604 58.087 56.400 0.139 0.000 0.818 125 E CB -0.520 29.241 29.700 0.101 0.000 0.749 125 E HN 0.405 nan 8.360 nan 0.000 0.453 126 I N -0.463 120.181 120.570 0.124 0.000 2.617 126 I HA -0.161 4.006 4.170 -0.005 0.000 0.256 126 I C 2.090 178.306 176.117 0.165 0.000 1.167 126 I CA 0.201 61.586 61.300 0.142 0.000 1.469 126 I CB -0.203 37.865 38.000 0.112 0.000 1.098 126 I HN -0.033 nan 8.210 nan 0.000 0.436 127 F N 2.104 122.027 119.950 -0.046 0.000 2.333 127 F HA -0.144 4.380 4.527 -0.005 0.000 0.300 127 F C 2.342 178.191 175.800 0.081 0.000 1.083 127 F CA 1.402 59.378 58.000 -0.039 0.000 1.395 127 F CB -0.243 38.670 39.000 -0.145 0.000 1.056 127 F HN -0.114 nan 8.300 nan 0.000 0.529 128 K N 0.388 120.785 120.400 -0.004 0.000 1.991 128 K HA -0.197 4.120 4.320 -0.005 0.000 0.207 128 K C 2.124 178.676 176.600 -0.081 0.000 1.045 128 K CA 1.036 57.283 56.287 -0.067 0.000 0.937 128 K CB -0.799 31.720 32.500 0.032 0.000 0.720 128 K HN 0.285 nan 8.250 nan 0.000 0.438 129 N N 0.271 118.981 118.700 0.016 0.000 2.089 129 N HA -0.251 4.486 4.740 -0.005 0.000 0.198 129 N C 1.627 177.025 175.510 -0.185 0.000 1.017 129 N CA 1.846 54.875 53.050 -0.034 0.000 0.880 129 N CB -0.227 38.320 38.487 0.100 0.000 1.042 129 N HN 0.201 nan 8.380 nan 0.000 0.446 130 Y N 0.516 120.673 120.300 -0.239 0.000 2.571 130 Y HA 0.104 4.651 4.550 -0.005 0.000 0.294 130 Y C 1.519 177.230 175.900 -0.314 0.000 1.141 130 Y CA 0.505 58.453 58.100 -0.253 0.000 1.308 130 Y CB 0.093 38.458 38.460 -0.159 0.000 1.002 130 Y HN 0.119 nan 8.280 nan 0.000 0.551 131 L N -1.360 119.707 121.223 -0.260 0.000 2.818 131 L HA 0.198 4.535 4.340 -0.005 0.000 0.243 131 L C 1.083 177.848 176.870 -0.174 0.000 1.185 131 L CA 0.107 54.797 54.840 -0.251 0.000 0.988 131 L CB -0.166 41.691 42.059 -0.336 0.000 1.292 131 L HN 0.046 nan 8.230 nan 0.000 0.519 132 T N -1.390 113.031 114.554 -0.221 0.000 3.146 132 T HA 0.027 4.374 4.350 -0.005 0.000 0.235 132 T C 1.748 176.257 174.700 -0.319 0.000 0.985 132 T CA 0.151 62.120 62.100 -0.218 0.000 1.265 132 T CB 0.252 68.955 68.868 -0.274 0.000 0.946 132 T HN 0.073 nan 8.240 nan 0.000 0.418 133 K N 0.870 120.897 120.400 -0.621 0.000 2.030 133 K HA -0.178 4.139 4.320 -0.005 0.000 0.222 133 K C 2.246 178.788 176.600 -0.097 0.000 1.056 133 K CA 1.746 57.658 56.287 -0.625 0.000 0.957 133 K CB -0.930 31.096 32.500 -0.789 0.000 0.727 133 K HN 0.020 nan 8.250 nan 0.000 0.452 134 V N 0.995 120.874 119.914 -0.057 0.000 2.250 134 V HA -0.341 3.776 4.120 -0.005 0.000 0.250 134 V C 2.358 178.500 176.094 0.081 0.000 1.060 134 V CA 2.225 64.566 62.300 0.067 0.000 1.030 134 V CB -0.784 31.061 31.823 0.037 0.000 0.643 134 V HN 0.522 nan 8.190 nan 0.000 0.445 135 A N -1.202 121.626 122.820 0.013 0.000 1.908 135 A HA -0.285 4.032 4.320 -0.005 0.000 0.218 135 A C 2.124 179.735 177.584 0.044 0.000 1.181 135 A CA 2.251 54.300 52.037 0.021 0.000 0.627 135 A CB -0.803 18.196 19.000 -0.002 0.000 0.818 135 A HN 0.715 nan 8.150 nan 0.000 0.445 136 Y N -0.726 119.518 120.300 -0.092 0.000 2.049 136 Y HA -0.323 4.224 4.550 -0.005 0.000 0.277 136 Y C 2.228 178.060 175.900 -0.114 0.000 1.143 136 Y CA 2.128 60.157 58.100 -0.118 0.000 1.115 136 Y CB -0.851 37.526 38.460 -0.139 0.000 0.975 136 Y HN 0.367 nan 8.280 nan 0.000 0.487 137 Y N 0.217 120.428 120.300 -0.148 0.000 2.114 137 Y HA -0.296 4.251 4.550 -0.005 0.000 0.282 137 Y C 2.769 178.582 175.900 -0.145 0.000 1.165 137 Y CA 1.434 59.418 58.100 -0.193 0.000 1.148 137 Y CB -0.994 37.484 38.460 0.030 0.000 0.972 137 Y HN 0.303 nan 8.280 nan 0.000 0.504 138 A N 0.067 122.948 122.820 0.102 0.000 2.076 138 A HA -0.234 4.082 4.320 -0.005 0.000 0.220 138 A C 2.213 179.786 177.584 -0.017 0.000 1.160 138 A CA 1.701 53.765 52.037 0.045 0.000 0.653 138 A CB -0.716 18.312 19.000 0.047 0.000 0.801 138 A HN 0.479 nan 8.150 nan 0.000 0.455 139 R N -0.979 119.472 120.500 -0.082 0.000 2.064 139 R HA -0.153 4.184 4.340 -0.005 0.000 0.228 139 R C 2.264 178.485 176.300 -0.132 0.000 1.144 139 R CA 1.515 57.546 56.100 -0.114 0.000 0.932 139 R CB -0.356 29.851 30.300 -0.156 0.000 0.833 139 R HN 0.421 nan 8.270 nan 0.000 0.429 140 Q N 0.251 119.908 119.800 -0.238 0.000 2.142 140 Q HA -0.157 4.180 4.340 -0.005 0.000 0.213 140 Q C 1.424 177.400 176.000 -0.040 0.000 1.004 140 Q CA 1.392 57.103 55.803 -0.153 0.000 0.883 140 Q CB -0.603 28.055 28.738 -0.134 0.000 0.939 140 Q HN 0.242 nan 8.270 nan 0.000 0.413 141 V N 0.713 120.622 119.914 -0.009 0.000 2.670 141 V HA 0.365 4.482 4.120 -0.005 0.000 0.344 141 V C 0.340 176.434 176.094 -0.000 0.000 1.648 141 V CA 0.499 62.807 62.300 0.013 0.000 1.673 141 V CB -1.574 30.268 31.823 0.033 0.000 1.382 141 V HN 0.356 nan 8.190 nan 0.000 0.503 150 T N -1.651 112.918 114.554 0.024 0.000 3.098 150 T HA 0.086 4.433 4.350 -0.005 0.000 0.256 150 T C 1.366 176.086 174.700 0.033 0.000 0.921 150 T CA 0.781 62.896 62.100 0.026 0.000 0.916 150 T CB 0.247 69.120 68.868 0.007 0.000 1.246 150 T HN -0.013 nan 8.240 nan 0.000 0.511 151 I N 1.126 121.711 120.570 0.024 0.000 3.035 151 I HA 0.257 4.424 4.170 -0.005 0.000 0.271 151 I C 2.316 178.459 176.117 0.043 0.000 1.190 151 I CA 0.272 61.586 61.300 0.023 0.000 1.472 151 I CB -1.364 36.640 38.000 0.005 0.000 1.116 151 I HN 0.236 nan 8.210 nan 0.000 0.443 152 R N 0.846 121.371 120.500 0.042 0.000 2.189 152 R HA 0.167 4.504 4.340 -0.005 0.000 0.218 152 R C 2.046 178.381 176.300 0.059 0.000 1.074 152 R CA 1.230 57.357 56.100 0.045 0.000 0.991 152 R CB -0.312 30.008 30.300 0.034 0.000 0.883 152 R HN 0.467 nan 8.270 nan 0.000 0.457 153 I N 0.231 120.853 120.570 0.086 0.000 3.427 153 I HA -0.092 4.075 4.170 -0.005 0.000 0.288 153 I C 1.813 178.080 176.117 0.250 0.000 1.249 153 I CA 0.437 61.823 61.300 0.143 0.000 1.421 153 I CB 0.080 38.176 38.000 0.161 0.000 1.086 153 I HN 0.046 nan 8.210 nan 0.000 0.448 154 L N 0.146 121.473 121.223 0.172 0.000 2.068 154 L HA -0.076 4.261 4.340 -0.005 0.000 0.204 154 L C 2.693 179.680 176.870 0.195 0.000 1.076 154 L CA 1.057 55.999 54.840 0.171 0.000 0.753 154 L CB -0.544 41.556 42.059 0.068 0.000 0.910 154 L HN 0.100 nan 8.230 nan 0.000 0.439 155 R N 0.345 120.930 120.500 0.141 0.000 2.120 155 R HA -0.152 4.185 4.340 -0.005 0.000 0.234 155 R C 2.075 178.461 176.300 0.144 0.000 1.123 155 R CA 1.030 57.225 56.100 0.158 0.000 0.975 155 R CB -0.549 29.813 30.300 0.103 0.000 0.866 155 R HN 0.140 nan 8.270 nan 0.000 0.446 156 L N -0.494 120.778 121.223 0.083 0.000 1.956 156 L HA -0.146 4.191 4.340 -0.005 0.000 0.216 156 L C 1.738 178.584 176.870 -0.039 0.000 1.073 156 L CA 1.912 56.732 54.840 -0.033 0.000 0.762 156 L CB -0.689 41.282 42.059 -0.146 0.000 0.889 156 L HN 0.170 nan 8.230 nan 0.000 0.433 157 F N -1.942 118.047 119.950 0.064 0.000 2.171 157 F HA -0.251 4.273 4.527 -0.005 0.000 0.300 157 F C 2.360 178.210 175.800 0.083 0.000 1.090 157 F CA 1.774 59.811 58.000 0.062 0.000 1.293 157 F CB -0.700 38.340 39.000 0.068 0.000 1.013 157 F HN 0.244 nan 8.300 nan 0.000 0.486 158 Y N 1.497 121.892 120.300 0.159 0.000 2.070 158 Y HA -0.245 4.302 4.550 -0.005 0.000 0.280 158 Y C 2.370 178.277 175.900 0.012 0.000 1.148 158 Y CA 1.739 59.875 58.100 0.061 0.000 1.125 158 Y CB -0.728 37.757 38.460 0.042 0.000 0.975 158 Y HN -0.023 nan 8.280 nan 0.000 0.492 159 E N -0.167 119.943 120.200 -0.149 0.000 2.153 159 E HA -0.169 4.178 4.350 -0.005 0.000 0.194 159 E C 2.130 178.632 176.600 -0.164 0.000 0.988 159 E CA 1.023 57.273 56.400 -0.250 0.000 0.811 159 E CB -0.371 29.244 29.700 -0.141 0.000 0.746 159 E HN 0.421 nan 8.360 nan 0.000 0.466 160 L N -0.210 120.960 121.223 -0.088 0.000 2.395 160 L HA -0.077 4.260 4.340 -0.005 0.000 0.218 160 L C 2.254 179.106 176.870 -0.030 0.000 1.130 160 L CA 0.857 55.661 54.840 -0.061 0.000 0.826 160 L CB -0.266 41.751 42.059 -0.070 0.000 0.941 160 L HN 0.182 nan 8.230 nan 0.000 0.451 161 C N -1.686 117.592 119.300 -0.037 0.000 2.587 161 C HA 0.052 4.508 4.460 -0.005 0.000 0.287 161 C C 2.895 177.775 174.990 -0.184 0.000 1.374 161 C CA 0.555 59.540 59.018 -0.054 0.000 1.770 161 C CB -0.546 27.205 27.740 0.017 0.000 2.137 161 C HN 0.611 nan 8.230 nan 0.000 0.550 162 S N 0.894 116.429 115.700 -0.276 0.000 2.595 162 S HA -0.034 4.433 4.470 -0.005 0.000 0.235 162 S C 1.278 175.730 174.600 -0.248 0.000 0.974 162 S CA 1.432 59.432 58.200 -0.333 0.000 0.942 162 S CB -0.425 62.429 63.200 -0.577 0.000 0.766 162 S HN 0.853 nan 8.310 nan 0.000 0.536 163 S N 0.709 116.294 115.700 -0.192 0.000 3.066 163 S HA 0.226 4.692 4.470 -0.005 0.000 0.235 163 S C 1.512 176.067 174.600 -0.075 0.000 0.995 163 S CA -0.171 57.955 58.200 -0.123 0.000 0.835 163 S CB -0.614 62.516 63.200 -0.117 0.000 0.814 163 S HN 0.329 nan 8.310 nan 0.000 0.594 164 Q N 2.105 121.868 119.800 -0.062 0.000 2.431 164 Q HA 0.380 4.717 4.340 -0.005 0.000 0.210 164 Q C 0.532 176.537 176.000 0.008 0.000 0.958 164 Q CA 0.313 56.103 55.803 -0.023 0.000 0.957 164 Q CB -0.250 28.477 28.738 -0.018 0.000 1.007 164 Q HN 0.701 nan 8.270 nan 0.000 0.511 165 G N 0.298 109.096 108.800 -0.003 0.000 2.372 165 G HA2 0.376 4.333 3.960 -0.005 0.000 0.283 165 G HA3 0.376 4.333 3.960 -0.005 0.000 0.283 165 G C -0.785 174.214 174.900 0.165 0.000 1.177 165 G CA -0.456 44.696 45.100 0.087 0.000 0.842 165 G HN 0.037 nan 8.290 nan 0.000 0.503 166 K N 1.511 122.044 120.400 0.222 0.000 2.426 166 K HA 0.250 4.567 4.320 -0.005 0.000 0.254 166 K C -0.284 176.384 176.600 0.115 0.000 0.936 166 K CA -0.819 55.571 56.287 0.172 0.000 0.801 166 K CB 2.567 35.110 32.500 0.071 0.000 1.139 166 K HN 0.480 nan 8.250 nan 0.000 0.424 167 R N 2.880 123.384 120.500 0.007 0.000 2.343 167 R HA 0.114 4.450 4.340 -0.005 0.000 0.326 167 R C -0.610 175.517 176.300 -0.288 0.000 1.055 167 R CA -0.209 55.613 56.100 -0.463 0.000 0.961 167 R CB 0.282 30.317 30.300 -0.442 0.000 0.978 167 R HN 0.274 nan 8.270 nan 0.000 0.443 168 V N 6.094 125.823 119.914 -0.309 0.000 2.334 168 V HA 0.231 4.348 4.120 -0.005 0.000 0.267 168 V C 1.566 177.541 176.094 -0.199 0.000 1.040 168 V CA 0.126 62.312 62.300 -0.190 0.000 0.866 168 V CB 0.352 32.090 31.823 -0.142 0.000 1.019 168 V HN 1.145 nan 8.190 nan 0.000 0.468 169 G N 4.500 113.213 108.800 -0.145 0.000 2.693 169 G HA2 -0.394 3.562 3.960 -0.005 0.000 0.354 169 G HA3 -0.394 3.562 3.960 -0.005 0.000 0.354 169 G C 0.734 175.536 174.900 -0.164 0.000 1.207 169 G CA 1.067 46.097 45.100 -0.117 0.000 0.958 169 G HN 0.668 nan 8.290 nan 0.000 0.560 170 D N 1.690 122.018 120.400 -0.119 0.000 2.342 170 D HA 0.301 4.938 4.640 -0.005 0.000 0.221 170 D C 1.209 177.431 176.300 -0.130 0.000 1.101 170 D CA 1.053 54.994 54.000 -0.099 0.000 0.837 170 D CB -0.128 40.661 40.800 -0.019 0.000 0.938 170 D HN 0.667 nan 8.370 nan 0.000 0.508 171 T N -2.945 111.463 114.554 -0.243 0.000 2.926 171 T HA 0.516 4.863 4.350 -0.005 0.000 0.289 171 T C -0.594 173.840 174.700 -0.444 0.000 1.054 171 T CA -0.775 61.166 62.100 -0.265 0.000 1.015 171 T CB 1.610 70.301 68.868 -0.296 0.000 1.167 171 T HN -0.108 nan 8.240 nan 0.000 0.526 172 Y N 0.116 120.333 120.300 -0.138 0.000 2.376 172 Y HA 0.403 4.950 4.550 -0.005 0.000 0.326 172 Y C 0.374 176.213 175.900 -0.102 0.000 0.970 172 Y CA -0.725 57.325 58.100 -0.083 0.000 1.248 172 Y CB 1.561 40.004 38.460 -0.029 0.000 1.117 172 Y HN 0.664 nan 8.280 nan 0.000 0.476 173 E N 4.716 124.936 120.200 0.034 0.000 2.130 173 E HA 0.356 4.703 4.350 -0.005 0.000 0.284 173 E C -0.951 175.683 176.600 0.056 0.000 1.018 173 E CA -0.457 55.949 56.400 0.010 0.000 0.817 173 E CB 1.019 30.702 29.700 -0.029 0.000 1.078 173 E HN 0.549 nan 8.360 nan 0.000 0.396 174 I N 3.185 123.791 120.570 0.061 0.000 2.337 174 I HA 0.076 4.243 4.170 -0.005 0.000 0.285 174 I C 0.217 176.361 176.117 0.045 0.000 1.041 174 I CA -0.307 61.029 61.300 0.060 0.000 1.199 174 I CB 1.311 39.357 38.000 0.076 0.000 1.370 174 I HN 0.269 nan 8.210 nan 0.000 0.470 175 T N 9.024 123.596 114.554 0.031 0.000 2.891 175 T HA 0.334 4.681 4.350 -0.005 0.000 0.258 175 T C -0.062 174.651 174.700 0.021 0.000 0.942 175 T CA 0.307 62.421 62.100 0.024 0.000 1.200 175 T CB -0.678 68.200 68.868 0.017 0.000 0.922 175 T HN 0.607 nan 8.240 nan 0.000 0.585 176 M N 2.284 121.900 119.600 0.028 0.000 2.342 176 M HA 0.416 4.893 4.480 -0.005 0.000 0.260 176 M C -3.281 173.037 176.300 0.030 0.000 1.023 176 M CA -2.008 53.303 55.300 0.020 0.000 0.919 176 M CB 2.171 34.775 32.600 0.007 0.000 2.048 176 M HN -0.040 nan 8.290 nan 0.000 0.479 177 P HA 0.338 nan 4.420 nan 0.000 0.271 177 P C -1.431 175.880 177.300 0.018 0.000 1.216 177 P CA -0.148 62.969 63.100 0.029 0.000 0.771 177 P CB 1.467 33.180 31.700 0.021 0.000 0.864 178 L N 2.689 123.928 121.223 0.028 0.000 2.518 178 L HA 0.271 4.608 4.340 -0.005 0.000 0.262 178 L C -0.117 176.765 176.870 0.020 0.000 0.982 178 L CA -0.127 54.714 54.840 0.002 0.000 0.873 178 L CB 1.410 43.443 42.059 -0.043 0.000 1.198 178 L HN 0.238 nan 8.230 nan 0.000 0.427 179 S N 2.016 117.724 115.700 0.013 0.000 2.560 179 S HA 0.024 4.491 4.470 -0.005 0.000 0.276 179 S C 1.023 175.642 174.600 0.031 0.000 1.350 179 S CA -0.199 58.015 58.200 0.022 0.000 1.024 179 S CB 0.805 64.011 63.200 0.010 0.000 0.864 179 S HN 0.728 nan 8.310 nan 0.000 0.536 180 Q N 0.778 120.604 119.800 0.044 0.000 2.172 180 Q HA -0.100 4.237 4.340 -0.005 0.000 0.200 180 Q C 2.172 178.198 176.000 0.044 0.000 0.964 180 Q CA 0.956 56.794 55.803 0.059 0.000 0.855 180 Q CB -0.088 28.691 28.738 0.069 0.000 0.918 180 Q HN 0.596 nan 8.270 nan 0.000 0.444 181 K N 0.122 120.536 120.400 0.022 0.000 2.057 181 K HA -0.125 4.192 4.320 -0.005 0.000 0.207 181 K C 2.086 178.683 176.600 -0.006 0.000 1.049 181 K CA 1.530 57.816 56.287 -0.002 0.000 0.931 181 K CB 0.114 32.602 32.500 -0.020 0.000 0.714 181 K HN 0.020 nan 8.250 nan 0.000 0.440 182 S N 1.172 116.869 115.700 -0.006 0.000 2.348 182 S HA -0.133 4.334 4.470 -0.005 0.000 0.221 182 S C 1.947 176.531 174.600 -0.026 0.000 1.033 182 S CA 1.452 59.641 58.200 -0.019 0.000 1.010 182 S CB -0.332 62.854 63.200 -0.023 0.000 0.891 182 S HN 0.251 nan 8.310 nan 0.000 0.442 183 I N 1.901 122.458 120.570 -0.022 0.000 2.091 183 I HA -0.212 3.954 4.170 -0.005 0.000 0.239 183 I C 2.777 178.888 176.117 -0.010 0.000 1.061 183 I CA 1.505 62.785 61.300 -0.032 0.000 1.317 183 I CB -1.004 36.995 38.000 -0.001 0.000 1.031 183 I HN 0.400 nan 8.210 nan 0.000 0.401 184 G N -0.266 108.541 108.800 0.013 0.000 2.448 184 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.219 184 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.219 184 G C 1.522 176.425 174.900 0.005 0.000 1.127 184 G CA 0.655 45.767 45.100 0.019 0.000 0.766 184 G HN 0.441 nan 8.290 nan 0.000 0.552 185 E N -0.132 120.064 120.200 -0.007 0.000 2.028 185 E HA -0.048 4.299 4.350 -0.005 0.000 0.191 185 E C 2.488 179.080 176.600 -0.013 0.000 0.988 185 E CA 0.676 57.069 56.400 -0.012 0.000 0.799 185 E CB -0.105 29.584 29.700 -0.018 0.000 0.755 185 E HN 0.468 nan 8.360 nan 0.000 0.447 186 I N 1.101 121.657 120.570 -0.024 0.000 2.142 186 I HA -0.283 3.884 4.170 -0.005 0.000 0.240 186 I C 2.826 178.928 176.117 -0.024 0.000 1.078 186 I CA 1.716 62.996 61.300 -0.033 0.000 1.343 186 I CB -0.550 37.414 38.000 -0.060 0.000 1.046 186 I HN 0.252 nan 8.210 nan 0.000 0.405 187 T N -1.301 113.240 114.554 -0.021 0.000 2.701 187 T HA 0.012 4.359 4.350 -0.005 0.000 0.263 187 T C 1.630 176.336 174.700 0.010 0.000 1.040 187 T CA 0.929 63.026 62.100 -0.004 0.000 1.147 187 T CB -0.787 68.086 68.868 0.008 0.000 0.865 187 T HN 0.597 nan 8.240 nan 0.000 0.426 188 G N 0.575 109.383 108.800 0.014 0.000 2.207 188 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.216 188 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.216 188 G C -0.161 174.763 174.900 0.040 0.000 1.053 188 G CA -0.194 44.921 45.100 0.025 0.000 0.764 188 G HN 0.763 nan 8.290 nan 0.000 0.495 189 V N -0.299 119.643 119.914 0.046 0.000 2.850 189 V HA 0.617 4.733 4.120 -0.005 0.000 0.315 189 V C 0.839 176.989 176.094 0.094 0.000 1.064 189 V CA -1.156 61.187 62.300 0.070 0.000 0.979 189 V CB 1.761 33.622 31.823 0.063 0.000 1.039 189 V HN 0.470 nan 8.190 nan 0.000 0.452 190 H N 2.255 121.333 119.070 0.014 0.000 2.815 190 H HA 0.109 4.662 4.556 -0.005 0.000 0.350 190 H C 1.496 176.840 175.328 0.026 0.000 1.080 190 H CA 0.369 56.433 56.048 0.026 0.000 1.433 190 H CB 0.577 30.324 29.762 -0.025 0.000 1.432 190 H HN 0.807 nan 8.280 nan 0.000 0.592 191 H N 3.362 122.291 119.070 -0.235 0.000 2.524 191 H HA -0.053 4.500 4.556 -0.005 0.000 0.282 191 H C 1.151 176.477 175.328 -0.004 0.000 1.016 191 H CA 1.382 57.370 56.048 -0.099 0.000 1.270 191 H CB -0.408 29.268 29.762 -0.144 0.000 1.394 191 H HN 0.377 nan 8.280 nan 0.000 0.568 192 V N 0.363 119.920 119.914 -0.595 0.000 2.599 192 V HA -0.110 4.007 4.120 -0.005 0.000 0.245 192 V C 2.533 178.560 176.094 -0.113 0.000 1.046 192 V CA 1.306 63.385 62.300 -0.369 0.000 1.065 192 V CB -0.925 30.708 31.823 -0.317 0.000 0.703 192 V HN 0.321 nan 8.190 nan 0.000 0.464 193 T N 1.657 116.190 114.554 -0.035 0.000 2.665 193 T HA -0.167 4.180 4.350 -0.005 0.000 0.268 193 T C 1.634 176.341 174.700 0.012 0.000 1.035 193 T CA 1.969 64.070 62.100 0.002 0.000 1.151 193 T CB -0.478 68.413 68.868 0.037 0.000 0.862 193 T HN 0.372 nan 8.240 nan 0.000 0.438 194 V N 1.697 121.623 119.914 0.021 0.000 3.535 194 V HA 0.035 4.152 4.120 -0.005 0.000 0.276 194 V C 1.483 177.600 176.094 0.037 0.000 1.227 194 V CA 0.971 63.300 62.300 0.048 0.000 1.209 194 V CB -1.207 30.657 31.823 0.069 0.000 0.969 194 V HN 0.445 nan 8.190 nan 0.000 0.469 195 S N -0.047 115.655 115.700 0.004 0.000 2.663 195 S HA 0.087 4.554 4.470 -0.005 0.000 0.247 195 S C 1.781 176.381 174.600 -0.000 0.000 1.074 195 S CA 0.073 58.276 58.200 0.005 0.000 0.955 195 S CB 0.245 63.437 63.200 -0.013 0.000 0.901 195 S HN 0.596 nan 8.310 nan 0.000 0.505 196 R N 2.599 123.093 120.500 -0.009 0.000 2.055 196 R HA 0.118 4.455 4.340 -0.005 0.000 0.228 196 R C 1.670 177.968 176.300 -0.003 0.000 1.143 196 R CA 1.845 57.940 56.100 -0.010 0.000 0.945 196 R CB -1.104 29.186 30.300 -0.017 0.000 0.841 196 R HN 0.191 nan 8.270 nan 0.000 0.429 197 V N 1.009 120.927 119.914 0.006 0.000 2.719 197 V HA -0.047 4.070 4.120 -0.005 0.000 0.252 197 V C 2.222 178.321 176.094 0.010 0.000 1.065 197 V CA 1.258 63.563 62.300 0.009 0.000 1.086 197 V CB -0.484 31.352 31.823 0.022 0.000 0.700 197 V HN 0.303 nan 8.190 nan 0.000 0.467 198 L N 0.601 121.840 121.223 0.026 0.000 2.217 198 L HA 0.086 4.423 4.340 -0.005 0.000 0.211 198 L C 2.382 179.253 176.870 0.002 0.000 1.107 198 L CA 1.738 56.595 54.840 0.027 0.000 0.783 198 L CB -0.433 41.666 42.059 0.067 0.000 0.919 198 L HN 0.220 nan 8.230 nan 0.000 0.442 199 A N -1.268 121.552 122.820 0.000 0.000 1.970 199 A HA -0.089 4.228 4.320 -0.005 0.000 0.216 199 A C 2.449 180.019 177.584 -0.023 0.000 1.170 199 A CA 1.270 53.301 52.037 -0.010 0.000 0.645 199 A CB -1.539 17.456 19.000 -0.007 0.000 0.816 199 A HN 0.681 nan 8.150 nan 0.000 0.447 200 C N -0.350 118.937 119.300 -0.022 0.000 2.453 200 C HA 0.243 4.700 4.460 -0.005 0.000 0.277 200 C C 2.556 177.521 174.990 -0.041 0.000 1.262 200 C CA 1.389 60.390 59.018 -0.028 0.000 1.718 200 C CB -1.258 26.469 27.740 -0.022 0.000 2.031 200 C HN 0.489 nan 8.230 nan 0.000 0.480 201 L N 1.085 122.277 121.223 -0.051 0.000 1.970 201 L HA -0.221 4.116 4.340 -0.005 0.000 0.212 201 L C 2.942 179.768 176.870 -0.073 0.000 1.071 201 L CA 2.420 57.213 54.840 -0.077 0.000 0.751 201 L CB -0.512 41.464 42.059 -0.139 0.000 0.889 201 L HN 0.549 nan 8.230 nan 0.000 0.432 202 K N 0.510 120.869 120.400 -0.068 0.000 2.032 202 K HA -0.309 4.008 4.320 -0.005 0.000 0.218 202 K C 2.235 178.777 176.600 -0.096 0.000 1.054 202 K CA 2.119 58.366 56.287 -0.066 0.000 0.941 202 K CB -0.592 31.883 32.500 -0.042 0.000 0.720 202 K HN 0.197 nan 8.250 nan 0.000 0.449 203 R N 0.583 121.039 120.500 -0.074 0.000 2.139 203 R HA -0.104 4.233 4.340 -0.005 0.000 0.243 203 R C 1.300 177.551 176.300 -0.082 0.000 1.145 203 R CA 1.532 57.587 56.100 -0.074 0.000 0.976 203 R CB -0.008 30.262 30.300 -0.051 0.000 0.866 203 R HN 0.358 nan 8.270 nan 0.000 0.449 204 E N 0.542 120.698 120.200 -0.073 0.000 2.445 204 E HA -0.005 4.342 4.350 -0.005 0.000 0.189 204 E C -0.213 176.343 176.600 -0.073 0.000 1.069 204 E CA -0.085 56.278 56.400 -0.061 0.000 0.871 204 E CB 0.017 29.692 29.700 -0.041 0.000 0.991 204 E HN 0.260 nan 8.360 nan 0.000 0.481 205 N N 0.175 118.792 118.700 -0.137 0.000 2.725 205 N HA -0.221 4.516 4.740 -0.005 0.000 0.249 205 N C 0.599 176.081 175.510 -0.046 0.000 1.103 205 N CA 0.660 53.578 53.050 -0.220 0.000 0.707 205 N CB -1.571 36.812 38.487 -0.174 0.000 1.043 205 N HN 0.352 nan 8.380 nan 0.000 0.553 206 I N -0.959 119.619 120.570 0.013 0.000 2.947 206 I HA 0.155 4.322 4.170 -0.005 0.000 0.263 206 I C 0.867 177.124 176.117 0.234 0.000 1.130 206 I CA 0.495 61.859 61.300 0.107 0.000 1.448 206 I CB 0.339 38.349 38.000 0.017 0.000 1.222 206 I HN 0.041 nan 8.210 nan 0.000 0.453 207 L N 0.073 121.391 121.223 0.158 0.000 2.445 207 L HA 0.454 4.791 4.340 -0.005 0.000 0.262 207 L C -2.014 174.970 176.870 0.189 0.000 0.974 207 L CA -0.594 54.344 54.840 0.163 0.000 0.822 207 L CB 2.489 44.427 42.059 -0.202 0.000 1.339 207 L HN -0.105 nan 8.230 nan 0.000 0.409 208 D N 2.627 123.211 120.400 0.308 0.000 2.593 208 D HA 0.231 4.868 4.640 -0.005 0.000 0.251 208 D C -0.473 175.894 176.300 0.111 0.000 1.140 208 D CA -0.263 53.859 54.000 0.203 0.000 0.855 208 D CB 2.218 43.210 40.800 0.320 0.000 1.267 208 D HN 0.264 nan 8.370 nan 0.000 0.532 209 K N 1.739 122.194 120.400 0.092 0.000 3.100 209 K HA 0.073 4.390 4.320 -0.005 0.000 0.256 209 K C 0.240 176.903 176.600 0.104 0.000 1.146 209 K CA -0.220 56.147 56.287 0.133 0.000 1.233 209 K CB -0.397 32.219 32.500 0.192 0.000 1.226 209 K HN 0.382 nan 8.250 nan 0.000 0.442 210 K N 2.541 122.995 120.400 0.089 0.000 1.915 210 K HA -0.164 4.152 4.320 -0.005 0.000 0.205 210 K C 0.344 176.979 176.600 0.058 0.000 1.122 210 K CA 1.190 57.520 56.287 0.071 0.000 1.308 210 K CB -1.328 31.214 32.500 0.070 0.000 1.052 210 K HN 0.655 nan 8.250 nan 0.000 0.238 211 K N -1.290 119.145 120.400 0.058 0.000 10.062 211 K HA -0.315 4.002 4.320 -0.005 0.000 0.515 211 K C 1.034 177.660 176.600 0.044 0.000 0.373 211 K CA 2.211 58.525 56.287 0.046 0.000 1.953 211 K CB -1.219 31.302 32.500 0.036 0.000 0.729 211 K HN 0.783 nan 8.250 nan 0.000 1.124 212 N N 1.489 120.213 118.700 0.041 0.000 2.118 212 N HA 0.073 4.810 4.740 -0.005 0.000 0.226 212 N C -0.465 175.066 175.510 0.036 0.000 1.305 212 N CA -0.238 52.832 53.050 0.034 0.000 0.890 212 N CB 0.908 39.409 38.487 0.024 0.000 1.118 212 N HN 0.426 nan 8.380 nan 0.000 0.511 213 K N 0.650 121.076 120.400 0.044 0.000 2.395 213 K HA 0.638 4.955 4.320 -0.005 0.000 0.247 213 K C -1.155 175.482 176.600 0.063 0.000 0.973 213 K CA -0.754 55.559 56.287 0.043 0.000 0.828 213 K CB 2.352 34.869 32.500 0.028 0.000 1.272 213 K HN -0.080 nan 8.250 nan 0.000 0.439 214 I N 2.837 123.446 120.570 0.065 0.000 2.493 214 I HA 0.286 4.453 4.170 -0.005 0.000 0.279 214 I C -1.007 175.128 176.117 0.029 0.000 1.045 214 I CA -0.780 60.577 61.300 0.095 0.000 1.106 214 I CB 1.239 39.348 38.000 0.182 0.000 1.216 214 I HN 0.520 nan 8.210 nan 0.000 0.459 215 I N 6.704 127.247 120.570 -0.045 0.000 2.297 215 I HA 0.239 4.406 4.170 -0.005 0.000 0.291 215 I C -0.072 175.827 176.117 -0.364 0.000 1.033 215 I CA -0.647 60.502 61.300 -0.253 0.000 1.253 215 I CB 1.158 38.916 38.000 -0.403 0.000 1.396 215 I HN 0.173 nan 8.210 nan 0.000 0.476 216 V N 7.331 127.110 119.914 -0.224 0.000 2.334 216 V HA 0.121 4.238 4.120 -0.005 0.000 0.267 216 V C 0.350 176.372 176.094 -0.119 0.000 1.040 216 V CA -0.179 62.068 62.300 -0.088 0.000 0.866 216 V CB 0.469 32.341 31.823 0.082 0.000 1.019 216 V HN 0.610 nan 8.190 nan 0.000 0.468 217 Y N 2.101 122.428 120.300 0.046 0.000 2.286 217 Y HA 0.069 4.616 4.550 -0.005 0.000 0.293 217 Y C 1.532 177.463 175.900 0.052 0.000 1.124 217 Y CA 0.953 59.072 58.100 0.032 0.000 1.178 217 Y CB 0.379 38.840 38.460 0.003 0.000 1.010 217 Y HN 0.533 nan 8.280 nan 0.000 0.536 218 N N 0.747 119.567 118.700 0.199 0.000 2.609 218 N HA 0.082 4.819 4.740 -0.005 0.000 0.268 218 N C 0.122 175.709 175.510 0.128 0.000 1.106 218 N CA -0.035 53.103 53.050 0.147 0.000 0.823 218 N CB 1.339 39.892 38.487 0.111 0.000 1.263 218 N HN 0.152 nan 8.380 nan 0.000 0.533 219 L N 4.510 125.832 121.223 0.165 0.000 2.093 219 L HA 0.191 4.528 4.340 -0.005 0.000 0.208 219 L C 2.027 178.936 176.870 0.065 0.000 1.085 219 L CA 2.078 56.993 54.840 0.126 0.000 0.755 219 L CB -0.731 41.414 42.059 0.143 0.000 0.904 219 L HN 0.618 nan 8.230 nan 0.000 0.435 220 G N -1.105 107.740 108.800 0.075 0.000 2.422 220 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.218 220 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.218 220 G C 1.523 176.454 174.900 0.052 0.000 1.146 220 G CA 0.739 45.869 45.100 0.050 0.000 0.769 220 G HN 0.515 nan 8.290 nan 0.000 0.547 221 E N -0.851 119.384 120.200 0.058 0.000 2.338 221 E HA 0.016 4.363 4.350 -0.005 0.000 0.197 221 E C 2.152 178.754 176.600 0.005 0.000 1.007 221 E CA 0.295 56.726 56.400 0.053 0.000 0.849 221 E CB -0.019 29.709 29.700 0.047 0.000 0.774 221 E HN 0.391 nan 8.360 nan 0.000 0.506 222 L N -0.079 121.132 121.223 -0.020 0.000 2.316 222 L HA 0.117 4.454 4.340 -0.005 0.000 0.207 222 L C 1.878 178.633 176.870 -0.192 0.000 1.070 222 L CA 1.003 55.801 54.840 -0.071 0.000 0.820 222 L CB -0.057 41.993 42.059 -0.015 0.000 0.992 222 L HN -0.146 nan 8.230 nan 0.000 0.466 223 K N -0.772 119.464 120.400 -0.274 0.000 2.063 223 K HA -0.275 4.042 4.320 -0.005 0.000 0.208 223 K C 2.269 178.755 176.600 -0.190 0.000 1.048 223 K CA 2.195 58.205 56.287 -0.461 0.000 0.928 223 K CB -0.588 31.713 32.500 -0.331 0.000 0.713 223 K HN 0.632 nan 8.250 nan 0.000 0.442 224 H N -0.772 118.199 119.070 -0.166 0.000 2.363 224 H HA -0.017 4.536 4.556 -0.005 0.000 0.301 224 H C 1.972 177.250 175.328 -0.084 0.000 1.074 224 H CA 1.462 57.450 56.048 -0.100 0.000 1.354 224 H CB 0.105 29.829 29.762 -0.064 0.000 1.397 224 H HN 0.214 nan 8.280 nan 0.000 0.516 225 L N 1.229 122.309 121.223 -0.238 0.000 2.156 225 L HA -0.055 4.282 4.340 -0.005 0.000 0.208 225 L C 1.414 178.198 176.870 -0.142 0.000 1.095 225 L CA 0.542 55.227 54.840 -0.257 0.000 0.770 225 L CB 0.028 41.977 42.059 -0.183 0.000 0.914 225 L HN 0.297 nan 8.230 nan 0.000 0.439 226 S N 0.000 115.630 115.700 -0.117 0.000 2.498 226 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 226 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 226 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517