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 1r16_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.138 176.117 0.036 0.000 1.063 1 I CA 0.000 61.314 61.300 0.024 0.000 1.566 1 I CB 0.000 38.049 38.000 0.081 0.000 1.214 2 V N 7.238 127.181 119.914 0.047 0.000 2.432 2 V HA 0.421 4.540 4.120 -0.003 0.000 0.271 2 V C -1.899 174.246 176.094 0.085 0.000 1.046 2 V CA -0.985 61.346 62.300 0.052 0.000 0.945 2 V CB 0.607 32.454 31.823 0.040 0.000 0.992 2 V HN 0.563 nan 8.190 nan 0.000 0.471 3 P HA 0.214 nan 4.420 nan 0.000 0.276 3 P C -0.131 177.258 177.300 0.149 0.000 1.252 3 P CA -0.364 62.829 63.100 0.155 0.000 0.802 3 P CB 0.499 32.309 31.700 0.184 0.000 1.035 4 T N 2.124 116.792 114.554 0.190 0.000 2.888 4 T HA 0.126 4.475 4.350 -0.003 0.000 0.301 4 T C 0.768 175.567 174.700 0.164 0.000 1.001 4 T CA -0.029 62.171 62.100 0.166 0.000 1.147 4 T CB -0.051 68.936 68.868 0.197 0.000 0.931 4 T HN 0.246 nan 8.240 nan 0.000 0.541 5 R N 2.162 122.730 120.500 0.114 0.000 2.582 5 R HA 0.151 4.489 4.340 -0.003 0.000 0.271 5 R C 0.510 176.871 176.300 0.102 0.000 1.078 5 R CA -0.382 55.776 56.100 0.098 0.000 1.127 5 R CB 0.260 30.597 30.300 0.061 0.000 1.038 5 R HN 0.732 nan 8.270 nan 0.000 0.500 6 E N 1.118 121.378 120.200 0.100 0.000 2.297 6 E HA -0.257 4.091 4.350 -0.003 0.000 0.228 6 E C 0.638 177.275 176.600 0.062 0.000 1.213 6 E CA 0.090 56.530 56.400 0.066 0.000 0.712 6 E CB -0.922 28.793 29.700 0.024 0.000 1.202 6 E HN 0.465 nan 8.360 nan 0.000 0.376 7 L N 0.855 122.173 121.223 0.159 0.000 1.997 7 L HA -0.260 4.078 4.340 -0.003 0.000 0.216 7 L C 2.400 179.244 176.870 -0.043 0.000 1.074 7 L CA 2.815 57.765 54.840 0.184 0.000 0.763 7 L CB -0.301 42.010 42.059 0.420 0.000 0.890 7 L HN 0.401 nan 8.230 nan 0.000 0.434 8 E N -0.904 119.057 120.200 -0.398 0.000 2.058 8 E HA -0.271 4.078 4.350 -0.003 0.000 0.194 8 E C 1.930 178.200 176.600 -0.551 0.000 0.997 8 E CA 1.532 57.216 56.400 -1.193 0.000 0.801 8 E CB -0.094 28.798 29.700 -1.346 0.000 0.746 8 E HN 0.589 nan 8.360 nan 0.000 0.450 9 N N 0.176 118.704 118.700 -0.287 0.000 2.120 9 N HA -0.149 4.590 4.740 -0.003 0.000 0.188 9 N C 1.935 177.411 175.510 -0.055 0.000 1.024 9 N CA 1.287 54.251 53.050 -0.145 0.000 0.852 9 N CB -0.414 38.022 38.487 -0.086 0.000 1.003 9 N HN 0.082 nan 8.380 nan 0.000 0.424 10 V N 1.088 120.993 119.914 -0.015 0.000 2.343 10 V HA -0.202 3.916 4.120 -0.003 0.000 0.247 10 V C 2.026 178.160 176.094 0.068 0.000 1.051 10 V CA 1.278 63.596 62.300 0.030 0.000 1.036 10 V CB -0.662 31.191 31.823 0.050 0.000 0.654 10 V HN 0.150 nan 8.190 nan 0.000 0.451 11 F N 0.416 120.305 119.950 -0.101 0.000 2.075 11 F HA -0.184 4.342 4.527 -0.002 0.000 0.297 11 F C 2.076 177.860 175.800 -0.027 0.000 1.113 11 F CA 1.786 59.745 58.000 -0.068 0.000 1.218 11 F CB -0.273 38.729 39.000 0.004 0.000 0.984 11 F HN 0.011 nan 8.300 nan 0.000 0.472 12 L N -0.289 121.102 121.223 0.280 0.000 2.046 12 L HA -0.119 4.220 4.340 -0.003 0.000 0.208 12 L C 2.784 179.695 176.870 0.069 0.000 1.077 12 L CA 1.248 56.190 54.840 0.170 0.000 0.747 12 L CB -1.602 40.480 42.059 0.038 0.000 0.896 12 L HN 0.357 nan 8.230 nan 0.000 0.432 13 G N -0.143 108.683 108.800 0.042 0.000 2.433 13 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.216 13 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.216 13 G C 1.733 176.676 174.900 0.072 0.000 1.186 13 G CA 0.474 45.600 45.100 0.043 0.000 0.779 13 G HN 0.250 nan 8.290 nan 0.000 0.543 14 R N -0.779 119.762 120.500 0.069 0.000 2.096 14 R HA -0.076 4.263 4.340 -0.003 0.000 0.235 14 R C 2.619 179.026 176.300 0.177 0.000 1.127 14 R CA 1.212 57.411 56.100 0.165 0.000 0.968 14 R CB -0.809 29.542 30.300 0.085 0.000 0.861 14 R HN 0.440 nan 8.270 nan 0.000 0.440 15 c N 0.976 119.583 118.600 0.011 0.000 2.429 15 c HA -0.082 4.486 4.570 -0.003 0.000 0.277 15 c C 2.559 176.702 174.090 0.088 0.000 1.262 15 c CA 0.910 57.232 56.329 -0.012 0.000 1.733 15 c CB -0.481 41.971 42.510 -0.097 0.000 2.010 15 c HN 0.306 nan 8.230 nan 0.000 0.483 16 K N 1.134 121.585 120.400 0.085 0.000 2.103 16 K HA -0.096 4.223 4.320 -0.003 0.000 0.204 16 K C 1.742 178.395 176.600 0.088 0.000 1.052 16 K CA 2.210 58.546 56.287 0.082 0.000 0.945 16 K CB -0.751 31.786 32.500 0.061 0.000 0.722 16 K HN 0.538 nan 8.250 nan 0.000 0.443 17 D N -0.718 119.745 120.400 0.106 0.000 2.104 17 D HA -0.227 4.411 4.640 -0.003 0.000 0.194 17 D C 1.824 178.162 176.300 0.063 0.000 0.994 17 D CA 1.250 55.305 54.000 0.093 0.000 0.830 17 D CB -0.322 40.568 40.800 0.150 0.000 0.959 17 D HN 0.321 nan 8.370 nan 0.000 0.452 18 Y N 1.410 121.691 120.300 -0.033 0.000 2.114 18 Y HA -0.130 4.419 4.550 -0.002 0.000 0.284 18 Y C 2.326 178.187 175.900 -0.065 0.000 1.143 18 Y CA 2.346 60.360 58.100 -0.143 0.000 1.135 18 Y CB -0.488 37.864 38.460 -0.180 0.000 0.980 18 Y HN 0.052 nan 8.280 nan 0.000 0.499 19 E N -0.127 120.212 120.200 0.232 0.000 2.049 19 E HA -0.236 4.112 4.350 -0.003 0.000 0.198 19 E C 1.878 178.507 176.600 0.048 0.000 1.007 19 E CA 2.081 58.575 56.400 0.157 0.000 0.809 19 E CB -0.216 29.554 29.700 0.117 0.000 0.749 19 E HN 0.478 nan 8.360 nan 0.000 0.450 20 I N 0.411 120.993 120.570 0.020 0.000 2.716 20 I HA -0.085 4.083 4.170 -0.003 0.000 0.259 20 I C 2.342 178.425 176.117 -0.055 0.000 1.172 20 I CA 1.566 62.859 61.300 -0.010 0.000 1.478 20 I CB -0.718 37.282 38.000 0.001 0.000 1.104 20 I HN 0.307 nan 8.210 nan 0.000 0.439 21 T N -2.543 111.951 114.554 -0.099 0.000 3.041 21 T HA 0.253 4.601 4.350 -0.003 0.000 0.276 21 T C 0.733 175.278 174.700 -0.258 0.000 0.948 21 T CA -0.388 61.627 62.100 -0.142 0.000 0.885 21 T CB 0.615 69.422 68.868 -0.101 0.000 1.175 21 T HN -0.080 nan 8.240 nan 0.000 0.529 22 R N 0.959 121.213 120.500 -0.410 0.000 2.532 22 R HA 0.434 4.772 4.340 -0.003 0.000 0.295 22 R C -0.512 175.416 176.300 -0.619 0.000 0.968 22 R CA -0.899 54.800 56.100 -0.669 0.000 0.916 22 R CB 0.118 29.871 30.300 -0.913 0.000 1.124 22 R HN 0.397 nan 8.270 nan 0.000 0.463 23 Y N 0.267 120.337 120.300 -0.382 0.000 3.721 23 Y HA -0.294 4.255 4.550 -0.001 0.000 0.218 23 Y C 1.438 177.222 175.900 -0.193 0.000 1.188 23 Y CA 0.165 58.110 58.100 -0.259 0.000 1.607 23 Y CB -1.995 36.300 38.460 -0.276 0.000 1.496 23 Y HN 0.564 nan 8.280 nan 0.000 0.626 24 L N -0.301 120.854 121.223 -0.112 0.000 2.079 24 L HA -0.232 4.107 4.340 -0.003 0.000 0.210 24 L C 1.522 178.378 176.870 -0.024 0.000 1.081 24 L CA 1.837 56.636 54.840 -0.068 0.000 0.752 24 L CB -0.211 41.797 42.059 -0.085 0.000 0.896 24 L HN 0.324 nan 8.230 nan 0.000 0.433 25 D N -1.274 119.113 120.400 -0.022 0.000 2.402 25 D HA 0.202 4.840 4.640 -0.003 0.000 0.216 25 D C 1.691 178.000 176.300 0.015 0.000 1.128 25 D CA 0.311 54.307 54.000 -0.007 0.000 0.833 25 D CB 0.872 41.660 40.800 -0.020 0.000 0.971 25 D HN 0.339 nan 8.370 nan 0.000 0.503 26 I N -0.721 119.877 120.570 0.047 0.000 3.565 26 I HA 0.125 4.294 4.170 -0.003 0.000 0.287 26 I C 0.484 176.645 176.117 0.074 0.000 1.193 26 I CA 0.382 61.726 61.300 0.073 0.000 1.402 26 I CB 0.820 38.906 38.000 0.142 0.000 1.284 26 I HN -0.225 nan 8.210 nan 0.000 0.454 27 L N 2.237 123.516 121.223 0.094 0.000 2.370 27 L HA 0.481 4.819 4.340 -0.003 0.000 0.266 27 L C -2.471 174.454 176.870 0.092 0.000 1.002 27 L CA -1.837 53.056 54.840 0.087 0.000 0.818 27 L CB 2.152 44.270 42.059 0.099 0.000 1.325 27 L HN -0.171 nan 8.230 nan 0.000 0.418 28 P HA 0.170 nan 4.420 nan 0.000 0.272 28 P C -1.023 176.339 177.300 0.103 0.000 1.240 28 P CA -0.598 62.545 63.100 0.072 0.000 0.791 28 P CB 0.685 32.417 31.700 0.053 0.000 0.978 29 R N 0.391 120.944 120.500 0.088 0.000 2.615 29 R HA 0.350 4.689 4.340 -0.003 0.000 0.270 29 R C -0.160 176.185 176.300 0.075 0.000 1.081 29 R CA -0.801 55.361 56.100 0.102 0.000 1.154 29 R CB -0.148 30.198 30.300 0.076 0.000 1.063 29 R HN 0.289 nan 8.270 nan 0.000 0.519 30 V N 2.717 122.671 119.914 0.066 0.000 2.567 30 V HA 0.203 4.321 4.120 -0.003 0.000 0.289 30 V C 1.883 177.999 176.094 0.036 0.000 1.049 30 V CA -0.339 61.980 62.300 0.031 0.000 0.969 30 V CB 1.548 33.367 31.823 -0.006 0.000 0.995 30 V HN 0.713 nan 8.190 nan 0.000 0.471 31 R N 1.909 122.427 120.500 0.030 0.000 2.075 31 R HA -0.018 4.320 4.340 -0.003 0.000 0.232 31 R C 1.035 177.359 176.300 0.040 0.000 1.126 31 R CA 0.780 56.901 56.100 0.034 0.000 0.963 31 R CB 0.058 30.376 30.300 0.029 0.000 0.858 31 R HN 0.755 nan 8.270 nan 0.000 0.435 32 S N 1.560 117.284 115.700 0.039 0.000 2.560 32 S HA -0.036 4.433 4.470 -0.003 0.000 0.284 32 S C -0.290 174.354 174.600 0.073 0.000 1.327 32 S CA -0.370 57.864 58.200 0.056 0.000 1.055 32 S CB 0.801 64.038 63.200 0.062 0.000 0.868 32 S HN 0.346 nan 8.310 nan 0.000 0.506 33 D N 0.773 121.224 120.400 0.084 0.000 2.354 33 D HA 0.074 4.712 4.640 -0.003 0.000 0.247 33 D C 0.958 177.342 176.300 0.140 0.000 1.138 33 D CA -0.647 53.410 54.000 0.095 0.000 0.958 33 D CB 0.851 41.701 40.800 0.083 0.000 1.144 33 D HN 0.443 nan 8.370 nan 0.000 0.458 34 c N 0.596 119.284 118.600 0.147 0.000 2.403 34 c HA -0.160 4.408 4.570 -0.003 0.000 0.277 34 c C 2.906 177.179 174.090 0.304 0.000 1.248 34 c CA 1.523 57.986 56.329 0.223 0.000 1.762 34 c CB -1.500 41.116 42.510 0.177 0.000 2.014 34 c HN 0.792 nan 8.230 nan 0.000 0.486 35 S N 1.511 117.340 115.700 0.215 0.000 2.423 35 S HA -0.009 4.460 4.470 -0.003 0.000 0.231 35 S C 1.909 176.650 174.600 0.235 0.000 1.014 35 S CA 1.194 59.528 58.200 0.224 0.000 0.965 35 S CB -0.434 62.848 63.200 0.136 0.000 0.785 35 S HN 0.635 nan 8.310 nan 0.000 0.495 36 A N 2.094 125.030 122.820 0.192 0.000 1.897 36 A HA 0.245 4.563 4.320 -0.003 0.000 0.215 36 A C 2.260 179.971 177.584 0.212 0.000 1.181 36 A CA 1.076 53.209 52.037 0.161 0.000 0.620 36 A CB -0.791 18.282 19.000 0.121 0.000 0.821 36 A HN 0.502 nan 8.150 nan 0.000 0.443 37 L N -1.481 119.921 121.223 0.297 0.000 2.046 37 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 37 L C 2.621 179.764 176.870 0.455 0.000 1.077 37 L CA 1.489 56.599 54.840 0.449 0.000 0.747 37 L CB -0.525 41.856 42.059 0.537 0.000 0.896 37 L HN 0.789 nan 8.230 nan 0.000 0.432 38 W N 1.847 123.269 121.300 0.204 0.000 2.355 38 W HA -0.226 4.433 4.660 -0.002 0.000 0.309 38 W C 2.277 178.740 176.519 -0.094 0.000 1.206 38 W CA 1.609 58.804 57.345 -0.250 0.000 1.284 38 W CB -0.105 29.203 29.460 -0.254 0.000 1.145 38 W HN 0.105 nan 8.180 nan 0.000 0.502 39 K N 0.001 120.344 120.400 -0.096 0.000 2.032 39 K HA -0.219 4.099 4.320 -0.003 0.000 0.209 39 K C 1.515 178.015 176.600 -0.166 0.000 1.048 39 K CA 2.072 58.277 56.287 -0.136 0.000 0.927 39 K CB -0.483 32.032 32.500 0.024 0.000 0.712 39 K HN 0.021 nan 8.250 nan 0.000 0.441 40 D N 0.341 120.724 120.400 -0.027 0.000 2.117 40 D HA -0.157 4.482 4.640 -0.003 0.000 0.197 40 D C 1.677 177.931 176.300 -0.077 0.000 0.987 40 D CA 0.870 54.889 54.000 0.032 0.000 0.829 40 D CB -0.291 40.648 40.800 0.233 0.000 0.961 40 D HN 0.068 nan 8.370 nan 0.000 0.460 41 F N 0.706 120.436 119.950 -0.368 0.000 2.102 41 F HA -0.194 4.331 4.527 -0.002 0.000 0.298 41 F C 2.103 177.529 175.800 -0.624 0.000 1.105 41 F CA 1.019 58.587 58.000 -0.720 0.000 1.239 41 F CB -0.576 37.736 39.000 -1.147 0.000 0.991 41 F HN -0.123 nan 8.300 nan 0.000 0.474 42 F N 1.360 120.590 119.950 -1.200 0.000 2.171 42 F HA -0.129 4.396 4.527 -0.002 0.000 0.300 42 F C 2.503 177.680 175.800 -1.038 0.000 1.090 42 F CA 2.032 59.186 58.000 -1.410 0.000 1.293 42 F CB -0.666 37.456 39.000 -1.463 0.000 1.013 42 F HN -0.003 nan 8.300 nan 0.000 0.486 43 K N 0.147 120.140 120.400 -0.678 0.000 2.097 43 K HA -0.124 4.194 4.320 -0.003 0.000 0.205 43 K C 2.245 178.515 176.600 -0.549 0.000 1.050 43 K CA 1.057 57.035 56.287 -0.515 0.000 0.938 43 K CB -0.353 31.992 32.500 -0.258 0.000 0.718 43 K HN 0.269 nan 8.250 nan 0.000 0.442 44 A N 0.934 123.429 122.820 -0.542 0.000 1.917 44 A HA -0.172 4.147 4.320 -0.003 0.000 0.219 44 A C 1.861 179.083 177.584 -0.603 0.000 1.182 44 A CA 1.876 53.586 52.037 -0.544 0.000 0.633 44 A CB -0.640 17.987 19.000 -0.622 0.000 0.819 44 A HN 0.627 nan 8.150 nan 0.000 0.448 45 F N -0.380 119.130 119.950 -0.732 0.000 2.727 45 F HA 0.332 4.858 4.527 -0.003 0.000 0.302 45 F C 0.902 176.432 175.800 -0.449 0.000 1.107 45 F CA -0.073 57.619 58.000 -0.512 0.000 1.277 45 F CB -0.612 38.215 39.000 -0.288 0.000 1.079 45 F HN 0.095 nan 8.300 nan 0.000 0.594 46 S N 0.194 115.050 115.700 -1.406 0.000 2.585 46 S HA 0.252 4.721 4.470 -0.003 0.000 0.273 46 S C -0.024 174.271 174.600 -0.507 0.000 1.339 46 S CA -0.263 57.210 58.200 -1.212 0.000 1.028 46 S CB -0.050 61.959 63.200 -1.985 0.000 0.906 46 S HN 0.357 nan 8.310 nan 0.000 0.528 47 F N -0.872 118.911 119.950 -0.278 0.000 3.091 47 F HA -0.159 4.366 4.527 -0.002 0.000 0.288 47 F C 0.337 176.071 175.800 -0.110 0.000 0.907 47 F CA 1.081 58.995 58.000 -0.144 0.000 1.028 47 F CB -1.870 37.038 39.000 -0.154 0.000 1.022 47 F HN 0.666 nan 8.300 nan 0.000 0.665 48 K N -0.508 119.886 120.400 -0.011 0.000 2.498 48 K HA 0.396 4.714 4.320 -0.003 0.000 0.254 48 K C -0.479 176.143 176.600 0.037 0.000 0.933 48 K CA -1.293 55.002 56.287 0.014 0.000 0.806 48 K CB 1.972 34.461 32.500 -0.018 0.000 1.301 48 K HN 0.005 nan 8.250 nan 0.000 0.432 49 N N 2.793 121.517 118.700 0.041 0.000 2.483 49 N HA 0.049 4.787 4.740 -0.003 0.000 0.264 49 N C -1.473 174.080 175.510 0.071 0.000 1.197 49 N CA -1.435 51.643 53.050 0.047 0.000 0.927 49 N CB 0.778 39.286 38.487 0.034 0.000 1.065 49 N HN 0.269 nan 8.380 nan 0.000 0.461 50 P HA -0.139 nan 4.420 nan 0.000 0.218 50 P C 0.600 177.982 177.300 0.136 0.000 1.148 50 P CA 1.055 64.249 63.100 0.156 0.000 0.822 50 P CB -0.040 31.807 31.700 0.245 0.000 0.784 51 c N -0.303 118.353 118.600 0.093 0.000 2.466 51 c HA -0.002 4.567 4.570 -0.003 0.000 0.283 51 c C 1.720 175.850 174.090 0.067 0.000 1.472 51 c CA 0.740 57.118 56.329 0.082 0.000 1.765 51 c CB -1.968 40.574 42.510 0.053 0.000 1.724 51 c HN 0.237 nan 8.230 nan 0.000 0.560 52 D N 0.172 120.607 120.400 0.059 0.000 2.349 52 D HA 0.167 4.805 4.640 -0.003 0.000 0.214 52 D C 0.641 176.966 176.300 0.042 0.000 1.063 52 D CA 0.170 54.196 54.000 0.042 0.000 0.847 52 D CB 0.013 40.830 40.800 0.029 0.000 0.933 52 D HN 0.421 nan 8.370 nan 0.000 0.513 53 L N 1.170 122.432 121.223 0.064 0.000 2.464 53 L HA 0.246 4.585 4.340 -0.003 0.000 0.264 53 L C 0.392 177.305 176.870 0.072 0.000 1.199 53 L CA -0.087 54.791 54.840 0.063 0.000 0.818 53 L CB 0.504 42.630 42.059 0.111 0.000 1.102 53 L HN 0.033 nan 8.230 nan 0.000 0.473 54 D N 0.003 120.444 120.400 0.067 0.000 2.664 54 D HA 0.179 4.817 4.640 -0.003 0.000 0.292 54 D C 0.251 176.601 176.300 0.083 0.000 1.214 54 D CA -0.830 53.212 54.000 0.069 0.000 0.932 54 D CB 0.810 41.637 40.800 0.044 0.000 1.420 54 D HN 0.196 nan 8.370 nan 0.000 0.471 55 L N 0.223 121.483 121.223 0.062 0.000 2.261 55 L HA 0.172 4.510 4.340 -0.003 0.000 0.216 55 L C 1.840 178.746 176.870 0.061 0.000 1.114 55 L CA 2.408 57.276 54.840 0.045 0.000 0.777 55 L CB -0.708 41.369 42.059 0.030 0.000 0.910 55 L HN 0.741 nan 8.230 nan 0.000 0.440 56 G N -2.909 105.925 108.800 0.056 0.000 2.939 56 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.210 56 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.210 56 G C 1.446 176.386 174.900 0.066 0.000 1.160 56 G CA 0.512 45.646 45.100 0.057 0.000 0.770 56 G HN 0.400 nan 8.290 nan 0.000 0.543 57 S N 0.300 116.031 115.700 0.052 0.000 2.374 57 S HA -0.147 4.322 4.470 -0.003 0.000 0.227 57 S C 1.497 176.053 174.600 -0.074 0.000 1.037 57 S CA 1.041 59.202 58.200 -0.065 0.000 1.024 57 S CB -0.346 62.757 63.200 -0.163 0.000 0.861 57 S HN 0.534 nan 8.310 nan 0.000 0.456 58 Y N 1.071 121.489 120.300 0.196 0.000 2.524 58 Y HA 0.326 4.875 4.550 -0.002 0.000 0.266 58 Y C 1.776 177.907 175.900 0.385 0.000 1.180 58 Y CA -0.509 57.785 58.100 0.322 0.000 1.244 58 Y CB -0.063 38.712 38.460 0.525 0.000 1.125 58 Y HN 0.105 nan 8.280 nan 0.000 0.524 59 K N 0.710 121.314 120.400 0.339 0.000 2.044 59 K HA -0.218 4.100 4.320 -0.003 0.000 0.210 59 K C 1.014 177.750 176.600 0.226 0.000 1.049 59 K CA 2.253 58.693 56.287 0.254 0.000 0.927 59 K CB 0.020 32.594 32.500 0.123 0.000 0.713 59 K HN 0.218 nan 8.250 nan 0.000 0.443 60 D N -0.099 120.407 120.400 0.177 0.000 2.144 60 D HA -0.152 4.487 4.640 -0.003 0.000 0.200 60 D C 1.594 177.986 176.300 0.154 0.000 0.978 60 D CA 0.764 54.843 54.000 0.132 0.000 0.833 60 D CB -0.279 40.574 40.800 0.087 0.000 0.961 60 D HN 0.227 nan 8.370 nan 0.000 0.470 61 F N 0.776 120.769 119.950 0.071 0.000 2.102 61 F HA -0.179 4.346 4.527 -0.003 0.000 0.298 61 F C 1.910 177.664 175.800 -0.077 0.000 1.105 61 F CA 1.205 59.209 58.000 0.006 0.000 1.239 61 F CB -0.584 38.435 39.000 0.032 0.000 0.991 61 F HN -0.173 nan 8.300 nan 0.000 0.474 62 F N 0.645 120.530 119.950 -0.108 0.000 2.234 62 F HA -0.137 4.388 4.527 -0.003 0.000 0.299 62 F C 2.545 178.236 175.800 -0.182 0.000 1.087 62 F CA 1.757 59.594 58.000 -0.272 0.000 1.340 62 F CB -1.322 37.617 39.000 -0.101 0.000 1.031 62 F HN -0.074 nan 8.300 nan 0.000 0.500 63 T N -1.214 113.377 114.554 0.060 0.000 2.746 63 T HA -0.158 4.190 4.350 -0.003 0.000 0.267 63 T C 2.264 176.952 174.700 -0.020 0.000 1.039 63 T CA 1.724 63.846 62.100 0.036 0.000 1.142 63 T CB -0.346 68.551 68.868 0.048 0.000 0.866 63 T HN 0.167 nan 8.240 nan 0.000 0.444 64 S N 1.217 116.876 115.700 -0.068 0.000 2.383 64 S HA 0.079 4.547 4.470 -0.003 0.000 0.227 64 S C 2.347 176.862 174.600 -0.142 0.000 1.026 64 S CA 0.864 59.019 58.200 -0.075 0.000 0.981 64 S CB -0.270 62.905 63.200 -0.042 0.000 0.818 64 S HN 0.566 nan 8.310 nan 0.000 0.472 65 A N 0.408 123.036 122.820 -0.321 0.000 2.218 65 A HA 0.217 4.536 4.320 -0.003 0.000 0.209 65 A C 1.019 178.502 177.584 -0.168 0.000 1.168 65 A CA 0.055 51.887 52.037 -0.343 0.000 0.804 65 A CB -0.136 18.405 19.000 -0.764 0.000 0.834 65 A HN 0.356 nan 8.150 nan 0.000 0.482 66 Q N 1.192 120.950 119.800 -0.071 0.000 2.311 66 Q HA 0.289 4.628 4.340 -0.003 0.000 0.272 66 Q C -0.457 175.559 176.000 0.027 0.000 1.012 66 Q CA 0.772 56.590 55.803 0.026 0.000 0.891 66 Q CB 0.205 28.988 28.738 0.074 0.000 1.201 66 Q HN 0.596 nan 8.270 nan 0.000 0.391 67 Q N 2.228 122.057 119.800 0.048 0.000 2.266 67 Q HA 0.341 4.679 4.340 -0.003 0.000 0.261 67 Q C -0.747 175.286 176.000 0.054 0.000 0.985 67 Q CA -0.760 55.072 55.803 0.048 0.000 0.873 67 Q CB 1.744 30.517 28.738 0.059 0.000 1.306 67 Q HN 0.584 nan 8.270 nan 0.000 0.447 68 Q N 1.504 121.328 119.800 0.041 0.000 2.352 68 Q HA 0.251 4.590 4.340 -0.003 0.000 0.260 68 Q C -0.725 175.291 176.000 0.026 0.000 0.976 68 Q CA 0.187 56.007 55.803 0.028 0.000 0.881 68 Q CB 0.697 29.448 28.738 0.021 0.000 1.235 68 Q HN 0.415 nan 8.270 nan 0.000 0.419 69 L N 3.809 125.035 121.223 0.006 0.000 2.325 69 L HA 0.493 4.831 4.340 -0.003 0.000 0.278 69 L C -1.961 174.902 176.870 -0.012 0.000 1.023 69 L CA -2.330 52.508 54.840 -0.004 0.000 0.811 69 L CB 1.091 43.118 42.059 -0.054 0.000 1.249 69 L HN 0.439 nan 8.230 nan 0.000 0.431 70 P HA 0.052 nan 4.420 nan 0.000 0.271 70 P C -0.775 176.515 177.300 -0.016 0.000 1.216 70 P CA -0.451 62.646 63.100 -0.006 0.000 0.771 70 P CB 0.916 32.617 31.700 0.001 0.000 0.864 71 K N 3.171 123.562 120.400 -0.014 0.000 2.524 71 K HA -0.068 4.250 4.320 -0.003 0.000 0.279 71 K C 0.896 177.490 176.600 -0.009 0.000 0.993 71 K CA 0.349 56.628 56.287 -0.014 0.000 1.030 71 K CB -0.251 32.244 32.500 -0.008 0.000 0.891 71 K HN 0.403 nan 8.250 nan 0.000 0.488 72 N N 2.159 120.857 118.700 -0.004 0.000 2.815 72 N HA -0.227 4.512 4.740 -0.003 0.000 0.247 72 N C -0.349 175.188 175.510 0.045 0.000 1.030 72 N CA 1.573 54.633 53.050 0.016 0.000 0.881 72 N CB -0.672 37.823 38.487 0.014 0.000 1.134 72 N HN 0.659 nan 8.380 nan 0.000 0.582 73 K N 0.201 120.620 120.400 0.031 0.000 2.355 73 K HA 0.216 4.535 4.320 -0.003 0.000 0.198 73 K C 0.319 176.994 176.600 0.124 0.000 1.039 73 K CA 0.024 56.360 56.287 0.082 0.000 1.075 73 K CB 1.017 33.529 32.500 0.020 0.000 0.870 73 K HN -0.066 nan 8.250 nan 0.000 0.540 74 V N 2.878 122.783 119.914 -0.015 0.000 2.637 74 V HA 0.090 4.208 4.120 -0.003 0.000 0.296 74 V C -0.005 175.953 176.094 -0.226 0.000 1.046 74 V CA 0.115 62.315 62.300 -0.166 0.000 1.066 74 V CB 0.900 32.467 31.823 -0.427 0.000 0.968 74 V HN 0.251 nan 8.190 nan 0.000 0.483 75 M N 5.538 124.998 119.600 -0.234 0.000 2.465 75 M HA 0.706 5.185 4.480 -0.003 0.000 0.316 75 M C -1.977 174.168 176.300 -0.258 0.000 1.121 75 M CA -0.255 54.890 55.300 -0.259 0.000 0.934 75 M CB 1.981 34.437 32.600 -0.239 0.000 1.692 75 M HN 0.420 nan 8.290 nan 0.000 0.444 76 F N 3.000 123.110 119.950 0.268 0.000 2.579 76 F HA 0.837 5.363 4.527 -0.002 0.000 0.324 76 F C -0.863 175.152 175.800 0.357 0.000 1.058 76 F CA -0.448 57.742 58.000 0.317 0.000 0.944 76 F CB 1.723 40.932 39.000 0.349 0.000 1.245 76 F HN 0.710 nan 8.300 nan 0.000 0.477 77 W N -0.526 121.042 121.300 0.447 0.000 3.137 77 W HA 0.765 5.424 4.660 -0.001 0.000 0.324 77 W C -2.071 174.600 176.519 0.253 0.000 1.253 77 W CA -1.233 56.231 57.345 0.198 0.000 1.183 77 W CB 1.457 30.939 29.460 0.037 0.000 1.424 77 W HN 0.386 nan 8.180 nan 0.000 0.566 78 S N 0.462 116.343 115.700 0.303 0.000 2.668 78 S HA 0.519 4.987 4.470 -0.003 0.000 0.277 78 S C 0.418 175.187 174.600 0.280 0.000 1.170 78 S CA 0.140 58.466 58.200 0.211 0.000 0.994 78 S CB 1.177 64.465 63.200 0.147 0.000 1.051 78 S HN 1.624 nan 8.310 nan 0.000 0.484 79 G N 1.477 110.504 108.800 0.378 0.000 2.189 79 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.267 79 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.267 79 G C 0.397 175.419 174.900 0.203 0.000 0.975 79 G CA 0.621 45.870 45.100 0.248 0.000 0.644 79 G HN 1.710 nan 8.290 nan 0.000 0.537 80 V N -3.626 116.441 119.914 0.256 0.000 2.724 80 V HA 0.568 4.687 4.120 -0.003 0.000 0.341 80 V C 1.209 177.257 176.094 -0.078 0.000 1.254 80 V CA 0.012 62.358 62.300 0.076 0.000 1.261 80 V CB -0.508 31.326 31.823 0.019 0.000 1.445 80 V HN 0.351 nan 8.190 nan 0.000 0.652 81 Y N 1.892 121.981 120.300 -0.351 0.000 2.069 81 Y HA -0.259 4.289 4.550 -0.003 0.000 0.278 81 Y C 2.097 177.796 175.900 -0.334 0.000 1.175 81 Y CA 2.748 60.388 58.100 -0.767 0.000 1.134 81 Y CB 0.084 38.100 38.460 -0.740 0.000 0.965 81 Y HN 0.451 nan 8.280 nan 0.000 0.498 82 D N -0.216 120.200 120.400 0.027 0.000 2.084 82 D HA -0.157 4.481 4.640 -0.003 0.000 0.194 82 D C 1.976 178.251 176.300 -0.041 0.000 0.990 82 D CA 1.828 55.844 54.000 0.028 0.000 0.826 82 D CB -0.341 40.489 40.800 0.051 0.000 0.971 82 D HN 0.481 nan 8.370 nan 0.000 0.453 83 E N 1.102 121.270 120.200 -0.052 0.000 2.077 83 E HA -0.095 4.254 4.350 -0.003 0.000 0.193 83 E C 2.057 178.619 176.600 -0.064 0.000 0.989 83 E CA 1.191 57.563 56.400 -0.046 0.000 0.800 83 E CB -0.282 29.383 29.700 -0.058 0.000 0.746 83 E HN 0.238 nan 8.360 nan 0.000 0.452 84 A N 0.467 123.189 122.820 -0.164 0.000 1.902 84 A HA -0.217 4.102 4.320 -0.003 0.000 0.217 84 A C 1.704 179.101 177.584 -0.311 0.000 1.181 84 A CA 1.810 53.717 52.037 -0.216 0.000 0.623 84 A CB -0.757 18.051 19.000 -0.320 0.000 0.818 84 A HN 0.284 nan 8.150 nan 0.000 0.443 85 H N 0.051 118.912 119.070 -0.348 0.000 2.389 85 H HA -0.060 4.495 4.556 -0.003 0.000 0.299 85 H C 1.577 176.853 175.328 -0.087 0.000 1.081 85 H CA 1.557 57.439 56.048 -0.275 0.000 1.345 85 H CB 0.008 29.492 29.762 -0.463 0.000 1.393 85 H HN 0.446 nan 8.280 nan 0.000 0.520 86 D N -0.346 120.075 120.400 0.036 0.000 2.097 86 D HA -0.181 4.457 4.640 -0.003 0.000 0.197 86 D C 1.863 178.229 176.300 0.109 0.000 0.984 86 D CA 0.971 55.014 54.000 0.071 0.000 0.826 86 D CB -0.530 40.312 40.800 0.070 0.000 0.973 86 D HN 0.362 nan 8.370 nan 0.000 0.460 87 Y N 1.735 122.026 120.300 -0.016 0.000 2.224 87 Y HA -0.106 4.443 4.550 -0.003 0.000 0.289 87 Y C 2.256 178.208 175.900 0.086 0.000 1.146 87 Y CA 1.196 59.314 58.100 0.030 0.000 1.182 87 Y CB -0.436 38.033 38.460 0.016 0.000 0.983 87 Y HN -0.061 nan 8.280 nan 0.000 0.524 88 A N 0.329 123.160 122.820 0.017 0.000 1.972 88 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 88 A C 1.174 178.745 177.584 -0.022 0.000 1.169 88 A CA 1.215 53.268 52.037 0.026 0.000 0.635 88 A CB -0.756 18.231 19.000 -0.021 0.000 0.810 88 A HN 0.645 nan 8.150 nan 0.000 0.446 89 N N -1.193 117.503 118.700 -0.007 0.000 2.708 89 N HA -0.158 4.581 4.740 -0.003 0.000 0.255 89 N C -0.067 175.466 175.510 0.039 0.000 1.046 89 N CA 1.209 54.261 53.050 0.003 0.000 0.715 89 N CB -2.272 36.185 38.487 -0.051 0.000 0.895 89 N HN 0.582 nan 8.380 nan 0.000 0.545 90 T N -0.732 113.884 114.554 0.103 0.000 3.639 90 T HA -0.046 4.302 4.350 -0.003 0.000 0.386 90 T C 1.493 176.342 174.700 0.249 0.000 0.764 90 T CA 1.876 64.092 62.100 0.193 0.000 1.954 90 T CB -1.924 66.996 68.868 0.085 0.000 1.755 90 T HN 1.734 nan 8.240 nan 0.000 0.715 91 G N 0.291 109.223 108.800 0.221 0.000 2.212 91 G HA2 -0.402 3.556 3.960 -0.003 0.000 0.266 91 G HA3 -0.402 3.556 3.960 -0.003 0.000 0.266 91 G C 0.914 175.858 174.900 0.073 0.000 0.978 91 G CA 0.920 46.134 45.100 0.191 0.000 0.632 91 G HN 0.661 nan 8.290 nan 0.000 0.537 92 R N 0.090 120.600 120.500 0.017 0.000 2.090 92 R HA 0.229 4.567 4.340 -0.003 0.000 0.228 92 R C 2.449 178.672 176.300 -0.129 0.000 1.110 92 R CA 1.743 57.815 56.100 -0.048 0.000 0.973 92 R CB -0.159 30.107 30.300 -0.057 0.000 0.869 92 R HN 0.494 nan 8.270 nan 0.000 0.440 93 K N -1.750 118.537 120.400 -0.188 0.000 2.225 93 K HA 0.117 4.435 4.320 -0.003 0.000 0.204 93 K C -0.453 175.812 176.600 -0.558 0.000 1.047 93 K CA 0.551 56.592 56.287 -0.410 0.000 0.970 93 K CB 0.466 32.670 32.500 -0.493 0.000 0.939 93 K HN -0.080 nan 8.250 nan 0.000 0.472 94 Y N 0.004 120.231 120.300 -0.122 0.000 2.605 94 Y HA 0.381 4.929 4.550 -0.003 0.000 0.343 94 Y C -0.251 175.627 175.900 -0.038 0.000 1.036 94 Y CA -1.311 56.741 58.100 -0.080 0.000 1.065 94 Y CB 1.332 39.739 38.460 -0.088 0.000 1.288 94 Y HN -0.143 nan 8.280 nan 0.000 0.481 95 I N 1.699 122.374 120.570 0.176 0.000 2.437 95 I HA 0.369 4.538 4.170 -0.003 0.000 0.298 95 I C 0.291 176.501 176.117 0.156 0.000 0.984 95 I CA -0.392 60.987 61.300 0.131 0.000 1.214 95 I CB 1.364 39.440 38.000 0.126 0.000 1.365 95 I HN 0.756 nan 8.210 nan 0.000 0.469 96 T N 2.342 116.967 114.554 0.118 0.000 2.926 96 T HA 0.388 4.737 4.350 -0.003 0.000 0.289 96 T C 0.799 175.484 174.700 -0.025 0.000 1.054 96 T CA -0.722 61.432 62.100 0.090 0.000 1.015 96 T CB 1.687 70.551 68.868 -0.007 0.000 1.167 96 T HN 0.354 nan 8.240 nan 0.000 0.526 97 L N 0.664 121.706 121.223 -0.303 0.000 2.083 97 L HA 0.071 4.410 4.340 -0.003 0.000 0.209 97 L C 2.161 179.052 176.870 0.036 0.000 1.083 97 L CA 1.928 56.478 54.840 -0.484 0.000 0.752 97 L CB -1.103 40.722 42.059 -0.389 0.000 0.899 97 L HN 0.764 nan 8.230 nan 0.000 0.433 98 E N -0.033 120.289 120.200 0.203 0.000 2.401 98 E HA -0.145 4.204 4.350 -0.003 0.000 0.199 98 E C 1.487 178.258 176.600 0.285 0.000 1.023 98 E CA 0.997 57.571 56.400 0.289 0.000 0.859 98 E CB -0.323 29.552 29.700 0.292 0.000 0.780 98 E HN 0.596 nan 8.360 nan 0.000 0.523 99 D N -0.162 120.320 120.400 0.137 0.000 2.354 99 D HA -0.022 4.617 4.640 -0.003 0.000 0.209 99 D C 0.625 176.779 176.300 -0.243 0.000 1.015 99 D CA 0.515 54.426 54.000 -0.148 0.000 0.867 99 D CB 0.011 40.605 40.800 -0.343 0.000 0.933 99 D HN 0.229 nan 8.370 nan 0.000 0.520 100 T N -1.013 113.535 114.554 -0.010 0.000 2.849 100 T HA 0.141 4.490 4.350 -0.003 0.000 0.284 100 T C 1.410 176.050 174.700 -0.099 0.000 1.004 100 T CA -0.748 61.354 62.100 0.004 0.000 1.021 100 T CB 1.725 70.647 68.868 0.088 0.000 1.013 100 T HN -0.174 nan 8.240 nan 0.000 0.527 101 L N 2.047 123.049 121.223 -0.369 0.000 1.990 101 L HA 0.064 4.402 4.340 -0.003 0.000 0.213 101 L C -0.588 176.125 176.870 -0.262 0.000 1.072 101 L CA 1.975 56.385 54.840 -0.717 0.000 0.755 101 L CB -1.430 40.217 42.059 -0.686 0.000 0.889 101 L HN 0.618 nan 8.230 nan 0.000 0.432 102 P HA -0.071 nan 4.420 nan 0.000 0.217 102 P C 1.669 179.125 177.300 0.260 0.000 1.151 102 P CA 1.879 65.033 63.100 0.090 0.000 0.828 102 P CB -0.367 31.383 31.700 0.083 0.000 0.788 103 G N -0.928 108.059 108.800 0.312 0.000 2.408 103 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.217 103 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.217 103 G C 1.629 176.801 174.900 0.453 0.000 1.150 103 G CA 0.461 45.870 45.100 0.515 0.000 0.776 103 G HN 0.233 nan 8.290 nan 0.000 0.542 104 Y N 0.690 121.097 120.300 0.177 0.000 2.220 104 Y HA 0.095 4.643 4.550 -0.003 0.000 0.291 104 Y C 2.869 178.829 175.900 0.101 0.000 1.129 104 Y CA 1.388 59.597 58.100 0.182 0.000 1.161 104 Y CB -0.042 38.574 38.460 0.259 0.000 0.997 104 Y HN 0.106 nan 8.280 nan 0.000 0.522 105 M N -0.836 118.834 119.600 0.117 0.000 2.086 105 M HA -0.203 4.275 4.480 -0.003 0.000 0.261 105 M C 1.283 177.511 176.300 -0.119 0.000 1.067 105 M CA 1.340 56.560 55.300 -0.133 0.000 1.116 105 M CB -0.214 32.099 32.600 -0.479 0.000 1.348 105 M HN 0.232 nan 8.290 nan 0.000 0.407 106 L N -0.557 120.672 121.223 0.010 0.000 2.585 106 L HA 0.124 4.463 4.340 -0.003 0.000 0.226 106 L C 0.766 177.873 176.870 0.395 0.000 1.113 106 L CA 0.300 55.179 54.840 0.065 0.000 0.876 106 L CB -1.635 40.305 42.059 -0.198 0.000 1.072 106 L HN 0.382 nan 8.230 nan 0.000 0.468 107 N N 0.846 119.771 118.700 0.375 0.000 2.294 107 N HA -0.143 4.595 4.740 -0.003 0.000 0.263 107 N C 0.542 176.132 175.510 0.135 0.000 1.281 107 N CA 0.744 53.954 53.050 0.267 0.000 0.846 107 N CB 0.451 39.010 38.487 0.119 0.000 1.061 107 N HN 0.105 nan 8.380 nan 0.000 0.478 108 S N 0.582 116.338 115.700 0.092 0.000 2.981 108 S HA -0.188 4.280 4.470 -0.003 0.000 0.274 108 S C 0.259 174.927 174.600 0.114 0.000 1.297 108 S CA 0.612 58.831 58.200 0.033 0.000 1.266 108 S CB -1.220 61.964 63.200 -0.028 0.000 1.542 108 S HN 0.557 nan 8.310 nan 0.000 0.674 109 L N 0.983 122.348 121.223 0.236 0.000 2.456 109 L HA 0.616 4.954 4.340 -0.003 0.000 0.257 109 L C 0.357 177.431 176.870 0.339 0.000 1.162 109 L CA -0.589 54.421 54.840 0.285 0.000 0.808 109 L CB 0.697 42.940 42.059 0.307 0.000 1.136 109 L HN 0.025 nan 8.230 nan 0.000 0.466 110 V N 0.471 120.574 119.914 0.315 0.000 2.577 110 V HA 0.492 4.611 4.120 -0.003 0.000 0.303 110 V C -1.078 175.210 176.094 0.322 0.000 1.042 110 V CA -0.428 61.970 62.300 0.162 0.000 0.872 110 V CB 1.617 33.512 31.823 0.120 0.000 0.998 110 V HN 0.878 nan 8.190 nan 0.000 0.423 111 W N 4.245 125.544 121.300 -0.001 0.000 3.075 111 W HA 0.825 5.483 4.660 -0.003 0.000 0.334 111 W C -1.144 175.389 176.519 0.023 0.000 1.243 111 W CA -1.147 56.203 57.345 0.009 0.000 1.170 111 W CB 1.182 30.564 29.460 -0.131 0.000 1.452 111 W HN 0.830 nan 8.180 nan 0.000 0.572 112 c N 0.968 119.738 118.600 0.283 0.000 3.090 112 c HA 0.921 5.489 4.570 -0.003 0.000 0.347 112 c C 0.376 174.751 174.090 0.476 0.000 1.147 112 c CA -0.058 56.440 56.329 0.282 0.000 1.305 112 c CB 1.165 43.851 42.510 0.295 0.000 1.692 112 c HN 1.405 nan 8.230 nan 0.000 0.506 113 G N 1.696 110.800 108.800 0.506 0.000 2.528 113 G HA2 0.698 4.656 3.960 -0.003 0.000 0.289 113 G HA3 0.698 4.656 3.960 -0.003 0.000 0.289 113 G C -0.922 174.071 174.900 0.156 0.000 1.192 113 G CA -0.304 45.030 45.100 0.390 0.000 0.921 113 G HN 1.226 nan 8.290 nan 0.000 0.512 114 Q N -1.240 118.574 119.800 0.023 0.000 2.511 114 Q HA 0.461 4.800 4.340 -0.003 0.000 0.289 114 Q C 0.249 176.222 176.000 -0.044 0.000 1.021 114 Q CA -1.145 54.655 55.803 -0.004 0.000 0.785 114 Q CB 1.706 30.438 28.738 -0.011 0.000 1.472 114 Q HN 0.289 nan 8.270 nan 0.000 0.411 115 R N -0.087 120.430 120.500 0.029 0.000 2.115 115 R HA 0.173 4.511 4.340 -0.003 0.000 0.226 115 R C 0.557 176.968 176.300 0.186 0.000 1.100 115 R CA 1.140 57.308 56.100 0.113 0.000 0.980 115 R CB -0.338 30.017 30.300 0.090 0.000 0.875 115 R HN 0.705 nan 8.270 nan 0.000 0.445 116 A N 1.976 124.858 122.820 0.102 0.000 2.322 116 A HA 0.258 4.576 4.320 -0.003 0.000 0.269 116 A C -0.077 177.597 177.584 0.149 0.000 1.094 116 A CA -0.623 51.501 52.037 0.144 0.000 0.807 116 A CB 0.276 19.323 19.000 0.078 0.000 1.047 116 A HN 0.139 nan 8.150 nan 0.000 0.487 117 N N 1.516 120.383 118.700 0.278 0.000 2.292 117 N HA 0.072 4.811 4.740 -0.003 0.000 0.242 117 N C -1.768 173.806 175.510 0.106 0.000 1.243 117 N CA -0.626 52.596 53.050 0.285 0.000 0.851 117 N CB 0.390 39.028 38.487 0.252 0.000 1.093 117 N HN 0.438 nan 8.380 nan 0.000 0.450 118 P HA 0.169 nan 4.420 nan 0.000 0.253 118 P C 0.293 177.599 177.300 0.009 0.000 1.459 118 P CA 0.152 63.394 63.100 0.237 0.000 0.908 118 P CB 0.050 31.941 31.700 0.317 0.000 1.470 119 G N 0.230 108.717 108.800 -0.522 0.000 2.176 119 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.253 119 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.253 119 G C -0.195 174.546 174.900 -0.265 0.000 0.979 119 G CA 0.167 44.530 45.100 -1.228 0.000 0.641 119 G HN 0.513 nan 8.290 nan 0.000 0.530 120 F N -1.347 118.501 119.950 -0.169 0.000 2.693 120 F HA 0.763 5.288 4.527 -0.003 0.000 0.309 120 F C -1.329 174.544 175.800 0.122 0.000 1.129 120 F CA -2.836 55.224 58.000 0.099 0.000 0.948 120 F CB 0.878 40.111 39.000 0.389 0.000 1.315 120 F HN -0.024 nan 8.300 nan 0.000 0.447 121 N N 1.321 119.973 118.700 -0.080 0.000 2.407 121 N HA 0.247 4.986 4.740 -0.003 0.000 0.277 121 N C -0.744 174.681 175.510 -0.143 0.000 0.995 121 N CA -0.152 52.784 53.050 -0.191 0.000 0.903 121 N CB 1.886 40.342 38.487 -0.051 0.000 1.218 121 N HN 0.939 nan 8.380 nan 0.000 0.487 122 E N 1.762 121.816 120.200 -0.243 0.000 2.419 122 E HA 0.143 4.492 4.350 -0.003 0.000 0.190 122 E C 0.396 176.988 176.600 -0.013 0.000 1.040 122 E CA 0.246 56.608 56.400 -0.063 0.000 0.900 122 E CB 0.618 30.280 29.700 -0.063 0.000 1.054 122 E HN 0.493 nan 8.360 nan 0.000 0.462 123 K N -0.562 119.821 120.400 -0.027 0.000 2.462 123 K HA 0.200 4.519 4.320 -0.003 0.000 0.201 123 K C -0.303 176.297 176.600 0.001 0.000 1.268 123 K CA 0.106 56.388 56.287 -0.010 0.000 0.933 123 K CB 2.075 34.560 32.500 -0.026 0.000 1.162 123 K HN -0.090 nan 8.250 nan 0.000 0.527 124 V N 0.557 120.469 119.914 -0.004 0.000 3.077 124 V HA 0.394 4.512 4.120 -0.003 0.000 0.299 124 V C -1.997 174.087 176.094 -0.017 0.000 1.276 124 V CA -0.701 61.593 62.300 -0.009 0.000 0.993 124 V CB 1.897 33.705 31.823 -0.025 0.000 1.076 124 V HN 0.187 nan 8.190 nan 0.000 0.434 125 c N 6.609 125.185 118.600 -0.041 0.000 2.797 125 c HA 0.700 5.268 4.570 -0.003 0.000 0.306 125 c C -2.572 171.369 174.090 -0.249 0.000 1.207 125 c CA -0.893 55.371 56.329 -0.109 0.000 1.507 125 c CB 2.364 44.858 42.510 -0.027 0.000 2.028 125 c HN 0.851 nan 8.230 nan 0.000 0.475 126 P HA 0.079 nan 4.420 nan 0.000 0.272 126 P C -0.739 176.187 177.300 -0.623 0.000 1.223 126 P CA 0.235 63.111 63.100 -0.373 0.000 0.784 126 P CB 0.590 32.105 31.700 -0.309 0.000 0.923 127 D N 1.111 121.295 120.400 -0.360 0.000 2.455 127 D HA -0.023 4.616 4.640 -0.003 0.000 0.241 127 D C 0.441 176.539 176.300 -0.335 0.000 1.138 127 D CA 0.038 53.876 54.000 -0.269 0.000 0.877 127 D CB 0.245 40.988 40.800 -0.096 0.000 1.187 127 D HN 0.183 nan 8.370 nan 0.000 0.451 128 F N 2.238 122.180 119.950 -0.013 0.000 2.780 128 F HA 0.020 4.546 4.527 -0.003 0.000 0.299 128 F C 2.257 178.064 175.800 0.012 0.000 1.146 128 F CA 0.091 58.087 58.000 -0.006 0.000 1.428 128 F CB -0.158 38.831 39.000 -0.019 0.000 1.115 128 F HN 0.456 nan 8.300 nan 0.000 0.583 129 K N 0.361 120.844 120.400 0.138 0.000 2.280 129 K HA -0.141 4.178 4.320 -0.003 0.000 0.202 129 K C 1.731 178.371 176.600 0.065 0.000 1.047 129 K CA 1.737 58.083 56.287 0.098 0.000 0.942 129 K CB -1.015 31.525 32.500 0.067 0.000 0.739 129 K HN 0.319 nan 8.250 nan 0.000 0.457 130 T N -1.441 113.135 114.554 0.036 0.000 2.995 130 T HA 0.019 4.368 4.350 -0.003 0.000 0.269 130 T C 1.093 175.815 174.700 0.036 0.000 1.091 130 T CA 0.140 62.250 62.100 0.017 0.000 1.128 130 T CB -0.610 68.245 68.868 -0.022 0.000 0.891 130 T HN 0.249 nan 8.240 nan 0.000 0.492 131 c N 3.481 122.123 118.600 0.071 0.000 2.443 131 c HA 0.545 5.114 4.570 -0.003 0.000 0.369 131 c C -1.792 172.349 174.090 0.085 0.000 1.241 131 c CA -1.735 54.645 56.329 0.086 0.000 2.413 131 c CB 0.980 43.573 42.510 0.138 0.000 2.451 131 c HN 0.432 nan 8.230 nan 0.000 0.595 132 P HA 0.034 nan 4.420 nan 0.000 0.272 132 P C 0.810 178.160 177.300 0.083 0.000 1.223 132 P CA 0.279 63.419 63.100 0.067 0.000 0.784 132 P CB 0.560 32.293 31.700 0.054 0.000 0.923 133 V N 2.131 122.091 119.914 0.076 0.000 2.278 133 V HA -0.284 3.834 4.120 -0.003 0.000 0.251 133 V C 2.488 178.641 176.094 0.098 0.000 1.062 133 V CA 2.675 65.029 62.300 0.089 0.000 1.038 133 V CB -1.090 30.775 31.823 0.069 0.000 0.646 133 V HN 0.700 nan 8.190 nan 0.000 0.447 134 Q N 0.316 120.165 119.800 0.081 0.000 2.364 134 Q HA -0.078 4.260 4.340 -0.003 0.000 0.209 134 Q C 1.917 177.974 176.000 0.095 0.000 0.977 134 Q CA 2.085 57.940 55.803 0.085 0.000 0.885 134 Q CB -0.659 28.120 28.738 0.067 0.000 0.941 134 Q HN 0.686 nan 8.270 nan 0.000 0.464 135 A N 1.326 124.207 122.820 0.103 0.000 1.911 135 A HA 0.067 4.385 4.320 -0.003 0.000 0.212 135 A C 2.241 179.904 177.584 0.131 0.000 1.189 135 A CA 0.450 52.559 52.037 0.119 0.000 0.639 135 A CB -0.168 18.903 19.000 0.117 0.000 0.839 135 A HN 0.260 nan 8.150 nan 0.000 0.449 136 R N 0.032 120.613 120.500 0.135 0.000 2.096 136 R HA -0.104 4.235 4.340 -0.003 0.000 0.235 136 R C 1.142 177.535 176.300 0.154 0.000 1.127 136 R CA 1.600 57.781 56.100 0.134 0.000 0.968 136 R CB -0.154 30.241 30.300 0.158 0.000 0.861 136 R HN 0.602 nan 8.270 nan 0.000 0.440 137 E N -0.214 120.086 120.200 0.167 0.000 2.463 137 E HA 0.020 4.368 4.350 -0.003 0.000 0.193 137 E C 1.329 177.969 176.600 0.068 0.000 1.041 137 E CA -0.195 56.310 56.400 0.175 0.000 0.879 137 E CB 0.505 30.259 29.700 0.090 0.000 0.997 137 E HN 0.108 nan 8.360 nan 0.000 0.478 138 S N 0.510 116.285 115.700 0.125 0.000 2.368 138 S HA -0.247 4.222 4.470 -0.003 0.000 0.226 138 S C 1.598 176.312 174.600 0.189 0.000 1.044 138 S CA 1.482 59.791 58.200 0.183 0.000 1.062 138 S CB -0.150 63.242 63.200 0.320 0.000 0.931 138 S HN 0.460 nan 8.310 nan 0.000 0.440 139 F N -0.113 119.841 119.950 0.006 0.000 2.094 139 F HA 0.104 4.630 4.527 -0.003 0.000 0.291 139 F C 1.771 177.406 175.800 -0.275 0.000 1.109 139 F CA 1.438 59.258 58.000 -0.299 0.000 1.221 139 F CB -0.599 38.051 39.000 -0.583 0.000 1.014 139 F HN 0.295 nan 8.300 nan 0.000 0.473 140 W N 0.441 121.838 121.300 0.162 0.000 2.519 140 W HA 0.099 4.758 4.660 -0.003 0.000 0.266 140 W C 2.512 179.007 176.519 -0.040 0.000 1.253 140 W CA 0.963 58.378 57.345 0.117 0.000 1.274 140 W CB -0.936 28.714 29.460 0.315 0.000 1.114 140 W HN 0.153 nan 8.180 nan 0.000 0.596 141 G N 0.047 108.751 108.800 -0.159 0.000 2.394 141 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.214 141 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.214 141 G C 1.398 175.774 174.900 -0.873 0.000 1.176 141 G CA 1.140 45.601 45.100 -1.065 0.000 0.786 141 G HN 0.092 nan 8.290 nan 0.000 0.533 142 M N 1.660 120.889 119.600 -0.618 0.000 2.159 142 M HA 0.225 4.703 4.480 -0.003 0.000 0.263 142 M C 2.611 178.314 176.300 -0.995 0.000 1.063 142 M CA 1.335 56.273 55.300 -0.603 0.000 1.110 142 M CB -0.476 31.896 32.600 -0.382 0.000 1.374 142 M HN 0.229 nan 8.290 nan 0.000 0.411 143 A N -1.196 120.893 122.820 -1.217 0.000 1.883 143 A HA -0.159 4.160 4.320 -0.003 0.000 0.217 143 A C 2.280 179.642 177.584 -0.369 0.000 1.186 143 A CA 2.317 53.662 52.037 -1.152 0.000 0.624 143 A CB -1.175 17.479 19.000 -0.577 0.000 0.822 143 A HN 0.561 nan 8.150 nan 0.000 0.444 144 S N 0.168 115.793 115.700 -0.126 0.000 2.368 144 S HA -0.116 4.353 4.470 -0.003 0.000 0.225 144 S C 2.304 176.978 174.600 0.124 0.000 1.030 144 S CA 1.446 59.732 58.200 0.143 0.000 0.999 144 S CB -0.319 63.030 63.200 0.249 0.000 0.844 144 S HN 0.664 nan 8.310 nan 0.000 0.459 145 S N 1.241 116.908 115.700 -0.054 0.000 2.356 145 S HA -0.106 4.362 4.470 -0.003 0.000 0.223 145 S C 2.142 176.749 174.600 0.012 0.000 1.032 145 S CA 1.289 59.478 58.200 -0.019 0.000 1.005 145 S CB -0.533 62.612 63.200 -0.092 0.000 0.867 145 S HN 0.534 nan 8.310 nan 0.000 0.449 146 S N 0.117 115.767 115.700 -0.083 0.000 2.368 146 S HA -0.134 4.335 4.470 -0.003 0.000 0.224 146 S C 1.734 176.428 174.600 0.157 0.000 1.029 146 S CA 1.136 59.335 58.200 -0.001 0.000 0.988 146 S CB -0.523 62.614 63.200 -0.104 0.000 0.838 146 S HN 0.596 nan 8.310 nan 0.000 0.462 147 Y N 2.171 122.497 120.300 0.043 0.000 2.089 147 Y HA -0.039 4.510 4.550 -0.002 0.000 0.282 147 Y C 2.446 178.461 175.900 0.192 0.000 1.139 147 Y CA 1.523 59.697 58.100 0.122 0.000 1.123 147 Y CB -1.136 37.418 38.460 0.156 0.000 0.980 147 Y HN 0.275 nan 8.280 nan 0.000 0.493 148 A N -0.677 122.313 122.820 0.284 0.000 1.940 148 A HA -0.299 4.019 4.320 -0.003 0.000 0.219 148 A C 2.054 179.702 177.584 0.108 0.000 1.176 148 A CA 2.073 54.242 52.037 0.220 0.000 0.631 148 A CB -1.402 17.676 19.000 0.129 0.000 0.814 148 A HN 0.766 nan 8.150 nan 0.000 0.446 149 H N -0.189 118.895 119.070 0.024 0.000 2.489 149 H HA 0.030 4.584 4.556 -0.003 0.000 0.293 149 H C 1.729 177.057 175.328 0.001 0.000 1.066 149 H CA 1.608 57.662 56.048 0.010 0.000 1.305 149 H CB 0.041 29.811 29.762 0.013 0.000 1.386 149 H HN 0.408 nan 8.280 nan 0.000 0.551 150 S N -0.286 115.423 115.700 0.015 0.000 2.575 150 S HA 0.327 4.795 4.470 -0.003 0.000 0.215 150 S C 0.722 175.260 174.600 -0.103 0.000 0.966 150 S CA 0.175 58.347 58.200 -0.047 0.000 0.911 150 S CB 0.144 63.349 63.200 0.008 0.000 0.780 150 S HN 0.573 nan 8.310 nan 0.000 0.514 151 A N 1.982 124.726 122.820 -0.126 0.000 2.407 151 A HA 0.493 4.812 4.320 -0.003 0.000 0.248 151 A C 0.219 177.751 177.584 -0.088 0.000 1.082 151 A CA -0.093 51.865 52.037 -0.131 0.000 0.785 151 A CB 0.384 19.322 19.000 -0.104 0.000 1.020 151 A HN 0.399 nan 8.150 nan 0.000 0.489 152 E N 0.300 120.458 120.200 -0.070 0.000 2.383 152 E HA 0.559 4.908 4.350 -0.003 0.000 0.275 152 E C 0.286 176.869 176.600 -0.028 0.000 0.918 152 E CA -0.346 56.029 56.400 -0.042 0.000 0.764 152 E CB 1.950 31.631 29.700 -0.032 0.000 1.252 152 E HN 1.558 nan 8.360 nan 0.000 0.449 153 G N 1.907 110.702 108.800 -0.009 0.000 2.525 153 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.248 153 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.248 153 G C -0.629 174.270 174.900 -0.002 0.000 1.238 153 G CA -0.278 44.823 45.100 0.003 0.000 0.926 153 G HN 0.578 nan 8.290 nan 0.000 0.574 154 E N 0.010 120.217 120.200 0.011 0.000 2.331 154 E HA 0.479 4.828 4.350 -0.003 0.000 0.272 154 E C 0.427 177.039 176.600 0.019 0.000 1.036 154 E CA -0.172 56.238 56.400 0.017 0.000 0.864 154 E CB 2.014 31.738 29.700 0.040 0.000 1.035 154 E HN 1.150 nan 8.360 nan 0.000 0.408 155 V N -0.436 119.491 119.914 0.023 0.000 2.864 155 V HA 0.646 4.765 4.120 -0.003 0.000 0.314 155 V C -0.294 175.851 176.094 0.086 0.000 1.073 155 V CA -0.682 61.651 62.300 0.056 0.000 0.956 155 V CB 2.028 33.945 31.823 0.157 0.000 1.023 155 V HN 0.584 nan 8.190 nan 0.000 0.435 156 T N 3.509 118.093 114.554 0.050 0.000 2.856 156 T HA 0.611 4.959 4.350 -0.003 0.000 0.283 156 T C -1.577 173.219 174.700 0.160 0.000 1.008 156 T CA -0.101 62.007 62.100 0.012 0.000 0.997 156 T CB 1.327 70.049 68.868 -0.243 0.000 0.992 156 T HN 0.868 nan 8.240 nan 0.000 0.454 157 Y N 3.224 123.503 120.300 -0.035 0.000 2.327 157 Y HA 0.567 5.116 4.550 -0.003 0.000 0.325 157 Y C -0.880 174.960 175.900 -0.100 0.000 0.999 157 Y CA -1.659 56.410 58.100 -0.052 0.000 1.195 157 Y CB 1.191 39.542 38.460 -0.181 0.000 1.132 157 Y HN 0.627 nan 8.280 nan 0.000 0.455 158 M N 8.584 128.051 119.600 -0.222 0.000 2.113 158 M HA 0.631 5.110 4.480 -0.003 0.000 0.352 158 M C -1.317 174.730 176.300 -0.422 0.000 1.170 158 M CA -0.739 54.386 55.300 -0.290 0.000 1.053 158 M CB 0.362 32.880 32.600 -0.136 0.000 1.601 158 M HN 0.530 nan 8.290 nan 0.000 0.459 159 V N 1.367 121.011 119.914 -0.449 0.000 3.046 159 V HA 0.624 4.742 4.120 -0.003 0.000 0.316 159 V C -0.782 175.203 176.094 -0.182 0.000 1.104 159 V CA -0.965 61.121 62.300 -0.357 0.000 1.006 159 V CB 1.864 33.427 31.823 -0.433 0.000 1.058 159 V HN 0.765 nan 8.190 nan 0.000 0.440 160 D N 1.467 121.811 120.400 -0.094 0.000 2.280 160 D HA 0.492 5.131 4.640 -0.003 0.000 0.243 160 D C 0.735 177.019 176.300 -0.027 0.000 1.129 160 D CA 0.419 54.393 54.000 -0.042 0.000 0.848 160 D CB 1.646 42.452 40.800 0.010 0.000 1.107 160 D HN 0.952 nan 8.370 nan 0.000 0.471 161 G N 1.765 110.555 108.800 -0.016 0.000 3.393 161 G HA2 0.054 4.012 3.960 -0.003 0.000 0.255 161 G HA3 0.054 4.012 3.960 -0.003 0.000 0.255 161 G C 0.331 175.346 174.900 0.193 0.000 1.097 161 G CA -0.353 44.794 45.100 0.077 0.000 0.780 161 G HN 0.373 nan 8.290 nan 0.000 0.540 162 S N 0.397 116.171 115.700 0.124 0.000 2.711 162 S HA 0.229 4.697 4.470 -0.003 0.000 0.247 162 S C -0.142 174.486 174.600 0.047 0.000 1.079 162 S CA -0.665 57.587 58.200 0.087 0.000 1.050 162 S CB 0.313 63.559 63.200 0.077 0.000 0.885 162 S HN 0.219 nan 8.310 nan 0.000 0.498 163 N N 3.173 121.899 118.700 0.044 0.000 2.511 163 N HA 0.296 5.035 4.740 -0.003 0.000 0.249 163 N C -2.035 173.493 175.510 0.029 0.000 0.971 163 N CA -1.928 51.142 53.050 0.033 0.000 0.938 163 N CB 1.831 40.338 38.487 0.034 0.000 1.131 163 N HN 0.009 nan 8.380 nan 0.000 0.505 164 P HA -0.028 nan 4.420 nan 0.000 0.226 164 P C 0.319 177.630 177.300 0.018 0.000 1.153 164 P CA 0.974 64.085 63.100 0.019 0.000 0.777 164 P CB 0.664 32.372 31.700 0.013 0.000 0.794 165 K N -0.757 119.655 120.400 0.019 0.000 2.352 165 K HA 0.190 4.509 4.320 -0.003 0.000 0.194 165 K C 0.228 176.839 176.600 0.019 0.000 1.038 165 K CA 0.289 56.586 56.287 0.018 0.000 1.023 165 K CB 0.771 33.281 32.500 0.017 0.000 0.840 165 K HN -0.040 nan 8.250 nan 0.000 0.519 166 V N 4.425 124.353 119.914 0.023 0.000 2.357 166 V HA 0.189 4.308 4.120 -0.003 0.000 0.281 166 V C -2.413 173.696 176.094 0.025 0.000 1.015 166 V CA -2.064 60.249 62.300 0.023 0.000 0.827 166 V CB 1.287 33.129 31.823 0.030 0.000 1.018 166 V HN 0.070 nan 8.190 nan 0.000 0.432 167 P HA 0.059 nan 4.420 nan 0.000 0.266 167 P C 0.917 178.240 177.300 0.038 0.000 1.193 167 P CA 0.200 63.318 63.100 0.030 0.000 0.770 167 P CB 1.098 32.812 31.700 0.023 0.000 0.836 168 A N 2.759 125.615 122.820 0.061 0.000 1.903 168 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 168 A C 0.904 178.570 177.584 0.136 0.000 1.191 168 A CA 1.607 53.682 52.037 0.065 0.000 0.638 168 A CB -1.129 17.910 19.000 0.065 0.000 0.823 168 A HN 0.685 nan 8.150 nan 0.000 0.451 169 Y N -0.406 119.954 120.300 0.100 0.000 2.376 169 Y HA 0.652 5.201 4.550 -0.003 0.000 0.340 169 Y C -0.400 175.579 175.900 0.132 0.000 0.965 169 Y CA -1.477 56.726 58.100 0.172 0.000 1.078 169 Y CB 1.161 39.740 38.460 0.198 0.000 1.193 169 Y HN 0.196 nan 8.280 nan 0.000 0.452 170 R N 6.993 126.933 120.500 -0.934 0.000 2.574 170 R HA 0.314 4.653 4.340 -0.003 0.000 0.288 170 R C -2.262 173.589 176.300 -0.748 0.000 1.004 170 R CA -1.931 53.761 56.100 -0.681 0.000 0.895 170 R CB 2.110 32.259 30.300 -0.252 0.000 1.191 170 R HN 0.429 nan 8.270 nan 0.000 0.444 171 P HA -0.186 nan 4.420 nan 0.000 0.222 171 P C 0.057 177.269 177.300 -0.147 0.000 1.147 171 P CA 1.315 64.299 63.100 -0.194 0.000 0.790 171 P CB 0.286 31.952 31.700 -0.057 0.000 0.780 172 D N -0.291 120.029 120.400 -0.134 0.000 2.355 172 D HA -0.034 4.605 4.640 -0.003 0.000 0.218 172 D C 0.874 177.147 176.300 -0.045 0.000 1.004 172 D CA 0.165 54.109 54.000 -0.094 0.000 0.880 172 D CB -0.254 40.514 40.800 -0.053 0.000 0.911 172 D HN 0.217 nan 8.370 nan 0.000 0.528 173 S N -0.375 115.316 115.700 -0.015 0.000 2.617 173 S HA 0.108 4.577 4.470 -0.003 0.000 0.259 173 S C 0.924 175.643 174.600 0.198 0.000 1.301 173 S CA -0.662 57.620 58.200 0.138 0.000 0.984 173 S CB 0.394 63.676 63.200 0.137 0.000 0.954 173 S HN -0.097 nan 8.310 nan 0.000 0.572 174 F N -0.080 119.910 119.950 0.067 0.000 2.216 174 F HA 0.072 4.598 4.527 -0.002 0.000 0.300 174 F C 1.854 177.694 175.800 0.067 0.000 1.085 174 F CA 0.371 58.464 58.000 0.156 0.000 1.326 174 F CB -0.937 38.180 39.000 0.195 0.000 1.027 174 F HN 0.715 nan 8.300 nan 0.000 0.497 175 F N 0.583 120.591 119.950 0.097 0.000 2.134 175 F HA -0.021 4.505 4.527 -0.002 0.000 0.299 175 F C 2.401 178.127 175.800 -0.124 0.000 1.097 175 F CA 1.696 59.630 58.000 -0.109 0.000 1.264 175 F CB -0.923 37.964 39.000 -0.190 0.000 1.001 175 F HN -0.066 nan 8.300 nan 0.000 0.479 176 G N -0.089 108.710 108.800 -0.003 0.000 2.402 176 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.216 176 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.216 176 G C 1.690 176.439 174.900 -0.252 0.000 1.162 176 G CA 0.768 45.831 45.100 -0.063 0.000 0.777 176 G HN 0.356 nan 8.290 nan 0.000 0.539 177 K N -1.169 118.999 120.400 -0.387 0.000 2.211 177 K HA 0.138 4.457 4.320 -0.003 0.000 0.201 177 K C 1.795 177.958 176.600 -0.728 0.000 1.052 177 K CA 0.693 56.592 56.287 -0.648 0.000 0.973 177 K CB 0.099 31.939 32.500 -1.100 0.000 0.766 177 K HN 0.434 nan 8.250 nan 0.000 0.466 178 Y N 0.352 120.508 120.300 -0.239 0.000 2.526 178 Y HA 0.184 4.732 4.550 -0.003 0.000 0.265 178 Y C 1.600 177.354 175.900 -0.243 0.000 1.092 178 Y CA -0.120 57.848 58.100 -0.221 0.000 1.277 178 Y CB 0.456 38.794 38.460 -0.204 0.000 1.228 178 Y HN -0.012 nan 8.280 nan 0.000 0.507 179 E N -0.121 119.920 120.200 -0.265 0.000 2.094 179 E HA -0.048 4.300 4.350 -0.003 0.000 0.193 179 E C 1.731 177.925 176.600 -0.677 0.000 0.950 179 E CA 0.575 56.679 56.400 -0.493 0.000 0.842 179 E CB -0.270 28.979 29.700 -0.751 0.000 0.816 179 E HN 0.127 nan 8.360 nan 0.000 0.465 180 L N 2.146 122.762 121.223 -1.012 0.000 2.043 180 L HA -0.105 4.233 4.340 -0.003 0.000 0.212 180 L C -1.001 175.665 176.870 -0.339 0.000 1.075 180 L CA 2.066 56.445 54.840 -0.769 0.000 0.752 180 L CB -0.974 40.573 42.059 -0.852 0.000 0.891 180 L HN 0.026 nan 8.230 nan 0.000 0.432 181 P HA -0.048 nan 4.420 nan 0.000 0.230 181 P C 0.736 178.002 177.300 -0.056 0.000 1.158 181 P CA 1.081 64.103 63.100 -0.131 0.000 0.769 181 P CB -0.046 31.569 31.700 -0.142 0.000 0.807 182 N N -1.096 117.564 118.700 -0.066 0.000 2.236 182 N HA 0.105 4.843 4.740 -0.003 0.000 0.196 182 N C 0.220 175.771 175.510 0.069 0.000 1.114 182 N CA 0.029 53.103 53.050 0.041 0.000 0.859 182 N CB 0.261 38.780 38.487 0.053 0.000 0.982 182 N HN 0.223 nan 8.380 nan 0.000 0.493 183 L N 2.069 123.294 121.223 0.003 0.000 2.462 183 L HA 0.056 4.395 4.340 -0.003 0.000 0.272 183 L C 1.379 178.352 176.870 0.172 0.000 1.166 183 L CA 0.015 54.861 54.840 0.011 0.000 0.880 183 L CB 0.406 42.369 42.059 -0.161 0.000 1.142 183 L HN 0.085 nan 8.230 nan 0.000 0.473 184 T N -0.964 113.641 114.554 0.085 0.000 2.810 184 T HA 0.069 4.418 4.350 -0.003 0.000 0.277 184 T C 1.209 176.036 174.700 0.211 0.000 0.973 184 T CA -0.528 61.627 62.100 0.092 0.000 0.949 184 T CB 0.732 69.551 68.868 -0.081 0.000 1.075 184 T HN 0.693 nan 8.240 nan 0.000 0.537 185 N N 0.248 119.030 118.700 0.136 0.000 2.550 185 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 185 N C 1.017 176.605 175.510 0.129 0.000 1.110 185 N CA 0.378 53.516 53.050 0.146 0.000 0.912 185 N CB -0.190 38.331 38.487 0.056 0.000 0.968 185 N HN 0.497 nan 8.380 nan 0.000 0.448 186 K N 0.461 120.905 120.400 0.074 0.000 2.432 186 K HA 0.124 4.443 4.320 -0.003 0.000 0.196 186 K C 0.247 176.878 176.600 0.052 0.000 1.038 186 K CA 0.001 56.312 56.287 0.040 0.000 0.986 186 K CB 0.322 32.816 32.500 -0.009 0.000 0.782 186 K HN 0.085 nan 8.250 nan 0.000 0.485 187 V N 2.261 122.226 119.914 0.085 0.000 2.546 187 V HA 0.013 4.131 4.120 -0.003 0.000 0.284 187 V C 1.516 177.693 176.094 0.139 0.000 1.050 187 V CA 0.235 62.533 62.300 -0.003 0.000 0.981 187 V CB 1.505 33.169 31.823 -0.264 0.000 0.990 187 V HN 0.377 nan 8.190 nan 0.000 0.474 188 T N 1.906 116.511 114.554 0.086 0.000 2.978 188 T HA 0.283 4.632 4.350 -0.003 0.000 0.248 188 T C 0.599 175.416 174.700 0.196 0.000 1.018 188 T CA -0.124 62.084 62.100 0.180 0.000 1.026 188 T CB 0.341 69.273 68.868 0.105 0.000 1.032 188 T HN 0.526 nan 8.240 nan 0.000 0.485 189 R N 0.092 120.634 120.500 0.071 0.000 2.629 189 R HA 0.595 4.933 4.340 -0.003 0.000 0.266 189 R C -2.467 173.836 176.300 0.006 0.000 1.051 189 R CA -0.596 55.554 56.100 0.082 0.000 0.895 189 R CB 2.299 32.641 30.300 0.071 0.000 1.246 189 R HN 0.078 nan 8.270 nan 0.000 0.459 190 V N 4.280 124.233 119.914 0.065 0.000 2.357 190 V HA 0.383 4.501 4.120 -0.003 0.000 0.284 190 V C -0.553 175.531 176.094 -0.017 0.000 1.018 190 V CA -0.669 61.678 62.300 0.080 0.000 0.841 190 V CB 1.569 33.522 31.823 0.217 0.000 0.991 190 V HN 0.637 nan 8.190 nan 0.000 0.437 191 K N 4.430 124.813 120.400 -0.028 0.000 2.263 191 K HA 0.635 4.954 4.320 -0.003 0.000 0.272 191 K C -0.944 175.595 176.600 -0.102 0.000 1.033 191 K CA -0.565 55.650 56.287 -0.121 0.000 0.884 191 K CB 2.099 34.571 32.500 -0.048 0.000 1.107 191 K HN 0.417 nan 8.250 nan 0.000 0.460 192 V N 4.995 124.779 119.914 -0.217 0.000 2.472 192 V HA 0.398 4.516 4.120 -0.003 0.000 0.290 192 V C 0.033 176.024 176.094 -0.172 0.000 1.037 192 V CA -0.750 61.466 62.300 -0.140 0.000 0.908 192 V CB 1.226 32.997 31.823 -0.087 0.000 0.985 192 V HN 0.647 nan 8.190 nan 0.000 0.454 193 I N 4.636 125.091 120.570 -0.192 0.000 2.410 193 I HA 0.361 4.529 4.170 -0.003 0.000 0.286 193 I C -0.581 175.386 176.117 -0.251 0.000 1.009 193 I CA -0.700 60.476 61.300 -0.208 0.000 1.111 193 I CB 1.938 39.811 38.000 -0.211 0.000 1.262 193 I HN 0.278 nan 8.210 nan 0.000 0.443 194 V N 7.377 127.136 119.914 -0.258 0.000 2.368 194 V HA 0.246 4.364 4.120 -0.003 0.000 0.266 194 V C 0.130 175.980 176.094 -0.408 0.000 1.045 194 V CA -0.450 61.660 62.300 -0.315 0.000 0.899 194 V CB 1.401 33.029 31.823 -0.325 0.000 1.006 194 V HN 0.507 nan 8.190 nan 0.000 0.470 195 L N 5.814 126.847 121.223 -0.317 0.000 2.281 195 L HA 0.418 4.756 4.340 -0.003 0.000 0.285 195 L C -0.191 176.555 176.870 -0.206 0.000 1.074 195 L CA -0.127 54.562 54.840 -0.253 0.000 0.817 195 L CB 0.212 42.175 42.059 -0.159 0.000 1.168 195 L HN 0.601 nan 8.230 nan 0.000 0.434 196 H N 5.720 124.747 119.070 -0.072 0.000 2.661 196 H HA 0.316 4.871 4.556 -0.003 0.000 0.290 196 H C -0.266 175.033 175.328 -0.048 0.000 1.082 196 H CA -0.582 55.435 56.048 -0.052 0.000 1.234 196 H CB 0.538 30.271 29.762 -0.049 0.000 1.387 196 H HN 0.546 nan 8.280 nan 0.000 0.476 197 R N 2.252 122.799 120.500 0.078 0.000 2.638 197 R HA 0.052 4.391 4.340 -0.003 0.000 0.268 197 R C 0.289 176.604 176.300 0.025 0.000 1.006 197 R CA -0.170 55.950 56.100 0.033 0.000 1.088 197 R CB 0.638 30.952 30.300 0.024 0.000 0.950 197 R HN 0.427 nan 8.270 nan 0.000 0.419 198 L N 2.082 123.313 121.223 0.013 0.000 2.455 198 L HA 0.051 4.389 4.340 -0.003 0.000 0.272 198 L C 1.503 178.375 176.870 0.004 0.000 1.174 198 L CA 0.722 55.566 54.840 0.007 0.000 0.869 198 L CB 0.454 42.517 42.059 0.007 0.000 1.130 198 L HN 1.034 nan 8.230 nan 0.000 0.474 199 G N 1.902 110.700 108.800 -0.002 0.000 2.155 199 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.257 199 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.257 199 G C 0.100 174.996 174.900 -0.007 0.000 0.983 199 G CA 0.039 45.137 45.100 -0.005 0.000 0.676 199 G HN 0.675 nan 8.290 nan 0.000 0.528 200 E N -0.574 119.621 120.200 -0.008 0.000 2.263 200 E HA 0.482 4.831 4.350 -0.003 0.000 0.264 200 E C 0.076 176.660 176.600 -0.027 0.000 0.923 200 E CA -1.031 55.364 56.400 -0.009 0.000 0.802 200 E CB 1.544 31.246 29.700 0.003 0.000 1.228 200 E HN 0.223 nan 8.360 nan 0.000 0.417 201 K N 2.118 122.501 120.400 -0.028 0.000 2.350 201 K HA 0.148 4.466 4.320 -0.003 0.000 0.279 201 K C -0.308 176.249 176.600 -0.072 0.000 1.027 201 K CA -0.243 56.016 56.287 -0.047 0.000 0.969 201 K CB 0.424 32.905 32.500 -0.031 0.000 0.954 201 K HN 0.410 nan 8.250 nan 0.000 0.474 202 I N 6.423 126.909 120.570 -0.140 0.000 2.533 202 I HA -0.073 4.095 4.170 -0.003 0.000 0.284 202 I C 0.956 177.007 176.117 -0.110 0.000 1.109 202 I CA -0.219 60.932 61.300 -0.249 0.000 1.412 202 I CB 0.552 38.283 38.000 -0.449 0.000 1.396 202 I HN 0.726 nan 8.210 nan 0.000 0.543 203 I N 3.871 124.425 120.570 -0.026 0.000 3.194 203 I HA 0.162 4.330 4.170 -0.003 0.000 0.271 203 I C 0.890 177.042 176.117 0.059 0.000 1.150 203 I CA 0.845 62.159 61.300 0.022 0.000 1.440 203 I CB -0.171 37.852 38.000 0.038 0.000 1.276 203 I HN 0.508 nan 8.210 nan 0.000 0.457 204 E N 2.475 122.751 120.200 0.127 0.000 2.195 204 E HA 0.471 4.820 4.350 -0.003 0.000 0.271 204 E C -0.814 175.905 176.600 0.199 0.000 0.923 204 E CA -0.435 56.043 56.400 0.130 0.000 0.790 204 E CB 2.454 32.215 29.700 0.102 0.000 1.155 204 E HN 0.252 nan 8.360 nan 0.000 0.402 205 K N -0.172 120.307 120.400 0.133 0.000 2.477 205 K HA 0.531 4.849 4.320 -0.003 0.000 0.255 205 K C -0.651 176.005 176.600 0.094 0.000 0.952 205 K CA -0.784 55.582 56.287 0.132 0.000 0.826 205 K CB 0.938 33.500 32.500 0.103 0.000 1.331 205 K HN 0.332 nan 8.250 nan 0.000 0.437 206 c N 1.382 120.031 118.600 0.082 0.000 2.702 206 c HA 0.390 4.959 4.570 -0.003 0.000 0.411 206 c C 1.799 175.947 174.090 0.097 0.000 1.286 206 c CA 1.460 57.846 56.329 0.095 0.000 1.979 206 c CB -0.630 41.927 42.510 0.078 0.000 2.728 206 c HN 1.132 nan 8.230 nan 0.000 0.652 207 G N 0.765 109.636 108.800 0.118 0.000 2.184 207 G HA2 0.110 4.068 3.960 -0.003 0.000 0.264 207 G HA3 0.110 4.068 3.960 -0.003 0.000 0.264 207 G C -0.048 174.888 174.900 0.060 0.000 0.975 207 G CA 0.461 45.613 45.100 0.087 0.000 0.642 207 G HN 1.688 nan 8.290 nan 0.000 0.536 208 A N -1.645 121.214 122.820 0.064 0.000 2.566 208 A HA 1.040 5.358 4.320 -0.003 0.000 0.292 208 A C 1.444 179.064 177.584 0.060 0.000 1.112 208 A CA 1.135 53.203 52.037 0.052 0.000 0.707 208 A CB 0.844 19.872 19.000 0.047 0.000 1.302 208 A HN 2.172 nan 8.150 nan 0.000 0.409 209 G N 0.681 109.512 108.800 0.051 0.000 2.634 209 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.309 209 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.309 209 G C 1.532 176.480 174.900 0.080 0.000 1.265 209 G CA 1.820 46.955 45.100 0.059 0.000 0.998 209 G HN 2.353 nan 8.290 nan 0.000 0.551 210 S N 0.002 115.766 115.700 0.106 0.000 2.447 210 S HA 0.118 4.586 4.470 -0.003 0.000 0.233 210 S C 2.508 177.226 174.600 0.196 0.000 1.006 210 S CA 1.822 60.126 58.200 0.173 0.000 0.957 210 S CB -0.178 63.133 63.200 0.185 0.000 0.773 210 S HN 0.690 nan 8.310 nan 0.000 0.507 211 L N 0.026 121.335 121.223 0.144 0.000 2.156 211 L HA 0.063 4.401 4.340 -0.003 0.000 0.208 211 L C 2.541 179.441 176.870 0.049 0.000 1.095 211 L CA 0.728 55.650 54.840 0.137 0.000 0.770 211 L CB -0.505 41.644 42.059 0.150 0.000 0.914 211 L HN 0.340 nan 8.230 nan 0.000 0.439 212 L N -0.304 120.939 121.223 0.033 0.000 2.093 212 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 212 L C 2.070 178.892 176.870 -0.080 0.000 1.085 212 L CA 1.794 56.618 54.840 -0.027 0.000 0.755 212 L CB -0.611 41.450 42.059 0.003 0.000 0.904 212 L HN 0.185 nan 8.230 nan 0.000 0.435 213 D N -0.544 119.844 120.400 -0.020 0.000 2.117 213 D HA -0.188 4.451 4.640 -0.003 0.000 0.197 213 D C 2.154 178.359 176.300 -0.158 0.000 0.987 213 D CA 1.501 55.484 54.000 -0.029 0.000 0.829 213 D CB -0.026 40.831 40.800 0.094 0.000 0.961 213 D HN 0.315 nan 8.370 nan 0.000 0.460 214 L N 1.690 122.775 121.223 -0.230 0.000 2.012 214 L HA -0.172 4.167 4.340 -0.003 0.000 0.210 214 L C 2.222 178.767 176.870 -0.542 0.000 1.073 214 L CA 1.871 56.419 54.840 -0.487 0.000 0.748 214 L CB -0.757 41.090 42.059 -0.353 0.000 0.891 214 L HN -0.021 nan 8.230 nan 0.000 0.431 215 E N -0.427 119.330 120.200 -0.738 0.000 2.070 215 E HA -0.299 4.050 4.350 -0.003 0.000 0.197 215 E C 2.143 178.388 176.600 -0.592 0.000 1.004 215 E CA 1.825 57.502 56.400 -1.205 0.000 0.805 215 E CB -0.089 29.087 29.700 -0.873 0.000 0.744 215 E HN 0.552 nan 8.360 nan 0.000 0.451 216 K N 0.044 120.235 120.400 -0.348 0.000 2.032 216 K HA -0.190 4.128 4.320 -0.003 0.000 0.209 216 K C 2.273 178.750 176.600 -0.206 0.000 1.048 216 K CA 1.340 57.497 56.287 -0.217 0.000 0.927 216 K CB -0.322 32.092 32.500 -0.144 0.000 0.712 216 K HN 0.151 nan 8.250 nan 0.000 0.441 217 L N 1.148 122.240 121.223 -0.218 0.000 2.046 217 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 217 L C 2.051 178.826 176.870 -0.157 0.000 1.077 217 L CA 1.501 56.231 54.840 -0.183 0.000 0.747 217 L CB -0.335 41.603 42.059 -0.202 0.000 0.896 217 L HN -0.066 nan 8.230 nan 0.000 0.432 218 V N -0.434 119.385 119.914 -0.159 0.000 2.358 218 V HA -0.273 3.846 4.120 -0.003 0.000 0.246 218 V C 2.562 178.649 176.094 -0.013 0.000 1.047 218 V CA 1.924 64.231 62.300 0.013 0.000 1.035 218 V CB -0.556 31.315 31.823 0.080 0.000 0.658 218 V HN 0.453 nan 8.190 nan 0.000 0.452 219 K N 0.359 120.696 120.400 -0.104 0.000 2.057 219 K HA -0.094 4.224 4.320 -0.003 0.000 0.207 219 K C 2.248 178.711 176.600 -0.229 0.000 1.049 219 K CA 1.386 57.612 56.287 -0.101 0.000 0.931 219 K CB -0.436 32.011 32.500 -0.087 0.000 0.714 219 K HN 0.452 nan 8.250 nan 0.000 0.440 220 A N 1.693 124.364 122.820 -0.248 0.000 2.076 220 A HA -0.175 4.143 4.320 -0.003 0.000 0.220 220 A C 1.501 178.753 177.584 -0.553 0.000 1.160 220 A CA 1.442 53.279 52.037 -0.333 0.000 0.653 220 A CB -0.205 18.662 19.000 -0.221 0.000 0.801 220 A HN 0.206 nan 8.150 nan 0.000 0.455 221 K N -0.884 119.223 120.400 -0.489 0.000 2.446 221 K HA 0.107 4.425 4.320 -0.003 0.000 0.203 221 K C -0.540 175.574 176.600 -0.810 0.000 1.027 221 K CA -0.050 55.869 56.287 -0.613 0.000 1.166 221 K CB 0.121 32.364 32.500 -0.428 0.000 0.869 221 K HN 0.578 nan 8.250 nan 0.000 0.504 222 H N -0.941 117.920 119.070 -0.348 0.000 2.839 222 H HA -0.179 4.375 4.556 -0.003 0.000 0.298 222 H C -0.792 174.370 175.328 -0.277 0.000 1.224 222 H CA 0.729 56.609 56.048 -0.279 0.000 1.144 222 H CB -2.384 27.222 29.762 -0.259 0.000 1.372 222 H HN 0.076 nan 8.280 nan 0.000 0.408 223 F N -0.038 119.953 119.950 0.069 0.000 2.492 223 F HA 0.654 5.180 4.527 -0.002 0.000 0.327 223 F C 0.992 176.857 175.800 0.108 0.000 1.079 223 F CA -0.418 57.634 58.000 0.087 0.000 0.967 223 F CB 1.143 40.191 39.000 0.080 0.000 1.169 223 F HN 0.220 nan 8.300 nan 0.000 0.472 224 A N 2.207 125.220 122.820 0.322 0.000 2.327 224 A HA 0.552 4.871 4.320 -0.003 0.000 0.255 224 A C -1.356 176.410 177.584 0.303 0.000 1.099 224 A CA 0.016 52.196 52.037 0.237 0.000 0.801 224 A CB 0.153 19.249 19.000 0.161 0.000 1.062 224 A HN 0.646 nan 8.150 nan 0.000 0.496 225 F N 0.291 120.293 119.950 0.086 0.000 2.596 225 F HA 0.550 5.076 4.527 -0.002 0.000 0.311 225 F C -1.337 174.495 175.800 0.053 0.000 1.116 225 F CA -0.611 57.432 58.000 0.071 0.000 0.957 225 F CB 2.073 41.109 39.000 0.061 0.000 1.250 225 F HN 0.820 nan 8.300 nan 0.000 0.444 226 D N 3.041 122.955 120.400 -0.809 0.000 2.599 226 D HA 0.558 5.197 4.640 -0.003 0.000 0.252 226 D C -1.758 174.093 176.300 -0.749 0.000 1.232 226 D CA -0.557 53.100 54.000 -0.572 0.000 0.819 226 D CB 1.823 42.494 40.800 -0.215 0.000 1.401 226 D HN 0.704 nan 8.370 nan 0.000 0.429 227 c N 1.480 119.853 118.600 -0.379 0.000 2.811 227 c HA 0.802 5.371 4.570 -0.003 0.000 0.352 227 c C -1.505 172.508 174.090 -0.130 0.000 1.098 227 c CA -0.169 56.004 56.329 -0.260 0.000 1.295 227 c CB 0.488 42.910 42.510 -0.147 0.000 1.758 227 c HN 0.842 nan 8.230 nan 0.000 0.488 228 V N 2.638 122.477 119.914 -0.126 0.000 2.962 228 V HA 0.751 4.870 4.120 -0.003 0.000 0.313 228 V C -0.851 175.166 176.094 -0.129 0.000 1.099 228 V CA -0.546 61.694 62.300 -0.101 0.000 0.971 228 V CB 1.908 33.673 31.823 -0.095 0.000 1.028 228 V HN 0.874 nan 8.190 nan 0.000 0.430 229 E N 1.947 122.080 120.200 -0.112 0.000 2.158 229 E HA 0.452 4.800 4.350 -0.003 0.000 0.271 229 E C -0.752 175.766 176.600 -0.136 0.000 0.911 229 E CA -0.831 55.472 56.400 -0.162 0.000 0.767 229 E CB 0.993 30.663 29.700 -0.049 0.000 1.120 229 E HN 0.795 nan 8.360 nan 0.000 0.405 230 N N 3.129 121.713 118.700 -0.195 0.000 2.678 230 N HA -0.128 4.610 4.740 -0.003 0.000 0.268 230 N C -2.475 172.933 175.510 -0.169 0.000 1.010 230 N CA 0.355 53.305 53.050 -0.168 0.000 0.784 230 N CB -0.962 37.468 38.487 -0.095 0.000 0.905 230 N HN 0.400 nan 8.380 nan 0.000 0.552 231 P HA 0.018 nan 4.420 nan 0.000 0.269 231 P C 0.852 178.030 177.300 -0.203 0.000 1.215 231 P CA -0.127 62.883 63.100 -0.150 0.000 0.780 231 P CB 0.829 32.459 31.700 -0.117 0.000 0.898 232 R N 1.823 122.202 120.500 -0.202 0.000 2.119 232 R HA -0.215 4.123 4.340 -0.003 0.000 0.246 232 R C 2.277 178.353 176.300 -0.375 0.000 1.146 232 R CA 2.385 58.259 56.100 -0.376 0.000 0.962 232 R CB -1.064 29.084 30.300 -0.253 0.000 0.863 232 R HN 0.589 nan 8.270 nan 0.000 0.442 233 A N 0.199 122.982 122.820 -0.063 0.000 1.930 233 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 233 A C 2.321 179.917 177.584 0.020 0.000 1.175 233 A CA 1.286 53.405 52.037 0.136 0.000 0.627 233 A CB -0.327 18.855 19.000 0.303 0.000 0.815 233 A HN 0.141 nan 8.150 nan 0.000 0.443 234 V N -0.327 119.451 119.914 -0.227 0.000 2.379 234 V HA -0.185 3.933 4.120 -0.003 0.000 0.245 234 V C 2.465 178.435 176.094 -0.206 0.000 1.044 234 V CA 1.771 63.856 62.300 -0.358 0.000 1.036 234 V CB -0.654 30.862 31.823 -0.512 0.000 0.664 234 V HN 0.604 nan 8.190 nan 0.000 0.453 235 L N -0.368 120.701 121.223 -0.256 0.000 2.042 235 L HA -0.154 4.185 4.340 -0.003 0.000 0.210 235 L C 2.190 178.968 176.870 -0.154 0.000 1.076 235 L CA 2.179 56.871 54.840 -0.247 0.000 0.749 235 L CB -0.789 41.044 42.059 -0.377 0.000 0.893 235 L HN 0.235 nan 8.230 nan 0.000 0.432 236 F N -0.944 118.999 119.950 -0.010 0.000 2.171 236 F HA -0.176 4.350 4.527 -0.002 0.000 0.300 236 F C 2.273 178.080 175.800 0.012 0.000 1.090 236 F CA 1.215 59.219 58.000 0.007 0.000 1.293 236 F CB -1.146 37.866 39.000 0.020 0.000 1.013 236 F HN 0.168 nan 8.300 nan 0.000 0.486 237 L N -0.055 121.272 121.223 0.174 0.000 2.056 237 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 237 L C 2.052 178.964 176.870 0.068 0.000 1.078 237 L CA 1.682 56.593 54.840 0.119 0.000 0.749 237 L CB -0.929 41.193 42.059 0.106 0.000 0.901 237 L HN 0.099 nan 8.230 nan 0.000 0.433 238 L N -1.752 119.488 121.223 0.029 0.000 2.056 238 L HA -0.246 4.092 4.340 -0.003 0.000 0.207 238 L C 2.583 179.477 176.870 0.040 0.000 1.078 238 L CA 1.216 56.064 54.840 0.015 0.000 0.749 238 L CB -0.889 41.160 42.059 -0.018 0.000 0.901 238 L HN 0.322 nan 8.230 nan 0.000 0.433 239 c N -0.172 118.470 118.600 0.070 0.000 2.419 239 c HA -0.136 4.432 4.570 -0.003 0.000 0.281 239 c C 3.226 177.362 174.090 0.076 0.000 1.336 239 c CA 1.119 57.500 56.329 0.087 0.000 1.770 239 c CB -0.994 41.609 42.510 0.154 0.000 1.929 239 c HN 0.699 nan 8.230 nan 0.000 0.509 240 S N 0.780 116.528 115.700 0.081 0.000 2.442 240 S HA -0.146 4.323 4.470 -0.003 0.000 0.236 240 S C 1.098 175.721 174.600 0.039 0.000 1.007 240 S CA 1.630 59.864 58.200 0.056 0.000 0.965 240 S CB -0.436 62.798 63.200 0.057 0.000 0.773 240 S HN 0.650 nan 8.310 nan 0.000 0.504 241 D N 1.124 121.546 120.400 0.036 0.000 2.350 241 D HA 0.117 4.755 4.640 -0.003 0.000 0.213 241 D C 0.185 176.498 176.300 0.022 0.000 1.031 241 D CA 0.299 54.314 54.000 0.025 0.000 0.861 241 D CB -0.045 40.768 40.800 0.021 0.000 0.926 241 D HN 0.420 nan 8.370 nan 0.000 0.520 242 N N 0.520 119.236 118.700 0.026 0.000 2.732 242 N HA 0.062 4.800 4.740 -0.003 0.000 0.235 242 N C -2.209 173.318 175.510 0.028 0.000 1.466 242 N CA -1.186 51.877 53.050 0.022 0.000 0.751 242 N CB 1.205 39.702 38.487 0.018 0.000 1.317 242 N HN -0.206 nan 8.380 nan 0.000 0.525 243 P HA -0.006 nan 4.420 nan 0.000 0.225 243 P C 0.100 177.416 177.300 0.028 0.000 1.148 243 P CA 0.871 63.990 63.100 0.032 0.000 0.779 243 P CB 0.486 32.201 31.700 0.025 0.000 0.780 244 N N -0.383 118.330 118.700 0.021 0.000 2.230 244 N HA 0.145 4.883 4.740 -0.003 0.000 0.202 244 N C 0.648 176.168 175.510 0.016 0.000 1.119 244 N CA -0.072 52.989 53.050 0.017 0.000 0.851 244 N CB 0.201 38.696 38.487 0.012 0.000 0.990 244 N HN 0.101 nan 8.380 nan 0.000 0.497 245 A N 0.919 123.750 122.820 0.019 0.000 2.483 245 A HA 0.058 4.376 4.320 -0.003 0.000 0.238 245 A C 1.564 179.157 177.584 0.015 0.000 1.070 245 A CA -0.235 51.810 52.037 0.015 0.000 0.770 245 A CB 0.516 19.524 19.000 0.015 0.000 1.008 245 A HN 0.221 nan 8.150 nan 0.000 0.497 246 R N 0.396 120.902 120.500 0.009 0.000 2.120 246 R HA -0.155 4.183 4.340 -0.003 0.000 0.234 246 R C 0.965 177.270 176.300 0.010 0.000 1.123 246 R CA 2.025 58.130 56.100 0.008 0.000 0.975 246 R CB -0.091 30.210 30.300 0.002 0.000 0.866 246 R HN 0.886 nan 8.270 nan 0.000 0.446 247 E N -0.853 119.351 120.200 0.007 0.000 2.418 247 E HA -0.090 4.258 4.350 -0.003 0.000 0.197 247 E C 1.057 177.666 176.600 0.016 0.000 1.026 247 E CA 0.666 57.068 56.400 0.003 0.000 0.862 247 E CB 0.132 29.828 29.700 -0.006 0.000 0.799 247 E HN 0.316 nan 8.360 nan 0.000 0.518 248 c N 1.024 119.644 118.600 0.033 0.000 2.780 248 c HA 0.269 4.837 4.570 -0.003 0.000 0.287 248 c C 0.566 174.699 174.090 0.071 0.000 1.288 248 c CA -0.731 55.638 56.329 0.066 0.000 1.713 248 c CB -1.270 41.282 42.510 0.070 0.000 1.955 248 c HN 0.202 nan 8.230 nan 0.000 0.613 249 R N 1.047 121.577 120.500 0.050 0.000 2.449 249 R HA 0.344 4.683 4.340 -0.003 0.000 0.296 249 R C -0.548 175.787 176.300 0.059 0.000 1.047 249 R CA -0.014 56.112 56.100 0.044 0.000 1.018 249 R CB 0.338 30.655 30.300 0.029 0.000 0.962 249 R HN 0.215 nan 8.270 nan 0.000 0.428 250 L N 2.220 123.475 121.223 0.054 0.000 2.399 250 L HA 0.370 4.708 4.340 -0.003 0.000 0.265 250 L C 0.830 177.722 176.870 0.037 0.000 1.089 250 L CA 0.114 54.987 54.840 0.056 0.000 0.802 250 L CB 0.979 43.060 42.059 0.037 0.000 1.180 250 L HN 0.732 nan 8.230 nan 0.000 0.454 251 A N 0.000 122.841 122.820 0.036 0.000 2.254 251 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 251 A CA 0.000 52.052 52.037 0.025 0.000 0.836 251 A CB 0.000 19.014 19.000 0.023 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486