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 2ems_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKPINVRVTT MDAELEFAIQ PNTTGKQLFD QVVKTVGLRE VWFFGLQYVD DATA SEQUENCE SKGYSTWLKL NKKVTQQDVK KENPLQFKFR AKFFPEDVSE ELIQEITQRL DATA SEQUENCE FFLQVKEAIL NDEIYCPPET AVLLASYAVQ AKYGDYNKEI HKPGYLANDR DATA SEQUENCE LLPQRVLEQH KLTKEQWEER IQNWHEEHRG MLREDSMMEY LKIAQDLEMY DATA SEQUENCE GVNYFEIKNK KGTELWLGVD ALGLNIYEHD DKLTPKIGFP WSEIRNISFN DATA SEQUENCE DKKFVIKPID KKAPDFVFYA PRLRINKRIL ALCMGNHELY MRRRKPDTIE DATA SEQUENCE VQQMKAQARV DSSGRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 K N 2.012 122.422 120.400 0.015 0.000 2.600 3 K HA 0.136 4.456 4.320 -0.001 0.000 0.280 3 K C -1.935 174.678 176.600 0.022 0.000 0.971 3 K CA -0.430 55.867 56.287 0.017 0.000 1.053 3 K CB 0.037 32.547 32.500 0.016 0.000 0.856 3 K HN 0.138 nan 8.250 nan 0.000 0.495 4 P HA 0.243 nan 4.420 nan 0.000 0.279 4 P C -0.625 176.697 177.300 0.037 0.000 1.252 4 P CA -0.537 62.582 63.100 0.032 0.000 0.811 4 P CB 0.779 32.499 31.700 0.035 0.000 1.035 5 I N 2.090 122.688 120.570 0.047 0.000 2.312 5 I HA 0.204 4.374 4.170 -0.001 0.000 0.290 5 I C 0.731 176.892 176.117 0.073 0.000 1.008 5 I CA -0.726 60.607 61.300 0.054 0.000 1.226 5 I CB 0.310 38.346 38.000 0.060 0.000 1.371 5 I HN 0.174 nan 8.210 nan 0.000 0.468 6 N N 5.232 123.971 118.700 0.064 0.000 2.454 6 N HA 0.263 5.003 4.740 -0.001 0.000 0.254 6 N C -0.639 174.936 175.510 0.109 0.000 1.228 6 N CA 0.123 53.218 53.050 0.075 0.000 0.900 6 N CB 1.712 40.227 38.487 0.047 0.000 1.089 6 N HN 0.256 nan 8.380 nan 0.000 0.449 7 V N 1.736 121.737 119.914 0.145 0.000 2.888 7 V HA 0.422 4.541 4.120 -0.001 0.000 0.309 7 V C -0.346 175.867 176.094 0.197 0.000 1.114 7 V CA -0.820 61.616 62.300 0.226 0.000 0.940 7 V CB 2.702 34.716 31.823 0.318 0.000 1.021 7 V HN 0.617 nan 8.190 nan 0.000 0.426 8 R N 3.030 123.663 120.500 0.221 0.000 2.480 8 R HA 0.812 5.152 4.340 -0.001 0.000 0.306 8 R C -2.063 174.391 176.300 0.257 0.000 0.958 8 R CA -0.330 55.858 56.100 0.147 0.000 0.861 8 R CB 1.970 32.311 30.300 0.070 0.000 1.171 8 R HN 0.504 nan 8.270 nan 0.000 0.445 9 V N 3.901 123.941 119.914 0.211 0.000 2.444 9 V HA 0.382 4.502 4.120 -0.001 0.000 0.294 9 V C -0.215 175.975 176.094 0.160 0.000 1.022 9 V CA -0.659 61.808 62.300 0.278 0.000 0.850 9 V CB 1.945 33.962 31.823 0.324 0.000 0.992 9 V HN 0.944 nan 8.190 nan 0.000 0.426 10 T N 0.817 115.478 114.554 0.179 0.000 2.824 10 T HA 0.648 4.997 4.350 -0.001 0.000 0.280 10 T C 0.232 175.039 174.700 0.179 0.000 0.995 10 T CA -0.228 61.944 62.100 0.121 0.000 1.009 10 T CB 1.629 70.550 68.868 0.090 0.000 0.955 10 T HN 0.786 nan 8.240 nan 0.000 0.452 11 T N 1.197 115.831 114.554 0.133 0.000 2.865 11 T HA 0.345 4.694 4.350 -0.001 0.000 0.302 11 T C 1.357 176.149 174.700 0.154 0.000 1.078 11 T CA -0.699 61.520 62.100 0.198 0.000 0.942 11 T CB 0.399 69.327 68.868 0.100 0.000 1.387 11 T HN 0.482 nan 8.240 nan 0.000 0.557 12 M N 1.421 121.113 119.600 0.154 0.000 2.123 12 M HA 0.077 4.556 4.480 -0.001 0.000 0.263 12 M C 0.684 177.020 176.300 0.060 0.000 1.069 12 M CA 1.798 57.157 55.300 0.098 0.000 1.133 12 M CB -0.894 31.766 32.600 0.100 0.000 1.356 12 M HN 0.843 nan 8.290 nan 0.000 0.415 13 D N -0.590 119.843 120.400 0.056 0.000 2.772 13 D HA 0.578 5.217 4.640 -0.001 0.000 0.272 13 D C -0.664 175.644 176.300 0.014 0.000 1.314 13 D CA -0.047 53.971 54.000 0.030 0.000 0.835 13 D CB -0.109 40.710 40.800 0.032 0.000 1.080 13 D HN 0.264 nan 8.370 nan 0.000 0.482 14 A N -0.090 122.738 122.820 0.014 0.000 2.590 14 A HA 0.510 4.830 4.320 -0.001 0.000 0.296 14 A C -1.450 176.126 177.584 -0.013 0.000 1.050 14 A CA -0.951 51.080 52.037 -0.010 0.000 0.697 14 A CB 1.145 20.130 19.000 -0.025 0.000 1.277 14 A HN 0.090 nan 8.150 nan 0.000 0.411 15 E N 1.066 121.244 120.200 -0.037 0.000 2.166 15 E HA 0.623 4.972 4.350 -0.001 0.000 0.275 15 E C -1.185 175.347 176.600 -0.114 0.000 0.941 15 E CA -0.490 55.880 56.400 -0.050 0.000 0.784 15 E CB 1.806 31.479 29.700 -0.046 0.000 1.115 15 E HN 0.531 nan 8.360 nan 0.000 0.399 16 L N 2.423 123.554 121.223 -0.154 0.000 2.362 16 L HA 0.471 4.811 4.340 -0.001 0.000 0.271 16 L C -0.135 176.464 176.870 -0.452 0.000 1.002 16 L CA -0.752 53.864 54.840 -0.373 0.000 0.818 16 L CB 1.715 43.538 42.059 -0.394 0.000 1.298 16 L HN 0.382 nan 8.230 nan 0.000 0.420 17 E N 3.034 122.860 120.200 -0.624 0.000 2.220 17 E HA 0.461 4.811 4.350 -0.001 0.000 0.256 17 E C -1.361 174.939 176.600 -0.499 0.000 0.881 17 E CA -0.298 55.863 56.400 -0.398 0.000 0.766 17 E CB 2.120 31.700 29.700 -0.200 0.000 1.187 17 E HN 0.240 nan 8.360 nan 0.000 0.419 18 F N 0.791 120.749 119.950 0.015 0.000 2.611 18 F HA 0.719 5.245 4.527 -0.001 0.000 0.374 18 F C 0.278 176.089 175.800 0.017 0.000 1.110 18 F CA -1.101 56.901 58.000 0.004 0.000 1.090 18 F CB 1.132 40.126 39.000 -0.011 0.000 1.388 18 F HN 0.346 nan 8.300 nan 0.000 0.501 19 A N 1.479 124.449 122.820 0.249 0.000 2.375 19 A HA 0.735 5.054 4.320 -0.001 0.000 0.295 19 A C -1.086 176.558 177.584 0.100 0.000 1.066 19 A CA -0.441 51.677 52.037 0.135 0.000 0.722 19 A CB 0.500 19.555 19.000 0.092 0.000 1.206 19 A HN 0.481 nan 8.150 nan 0.000 0.435 20 I N 0.456 121.076 120.570 0.083 0.000 3.619 20 I HA 0.530 4.699 4.170 -0.001 0.000 0.284 20 I C 0.519 176.660 176.117 0.040 0.000 1.240 20 I CA -0.465 60.865 61.300 0.050 0.000 1.016 20 I CB 1.307 39.340 38.000 0.055 0.000 1.374 20 I HN 0.790 nan 8.210 nan 0.000 0.553 21 Q N 0.806 120.624 119.800 0.029 0.000 2.605 21 Q HA 0.341 4.680 4.340 -0.001 0.000 0.296 21 Q C -1.931 174.085 176.000 0.026 0.000 1.056 21 Q CA -1.414 54.404 55.803 0.026 0.000 0.778 21 Q CB 1.863 30.612 28.738 0.018 0.000 1.497 21 Q HN 0.187 nan 8.270 nan 0.000 0.443 22 P HA -0.192 nan 4.420 nan 0.000 0.216 22 P C 0.124 177.438 177.300 0.023 0.000 1.157 22 P CA 1.818 64.932 63.100 0.024 0.000 0.880 22 P CB 0.007 31.719 31.700 0.020 0.000 0.791 23 N N -1.573 117.138 118.700 0.019 0.000 2.735 23 N HA 0.085 4.824 4.740 -0.001 0.000 0.312 23 N C -1.107 174.410 175.510 0.013 0.000 1.843 23 N CA -0.298 52.763 53.050 0.018 0.000 0.945 23 N CB -0.593 37.904 38.487 0.016 0.000 1.299 23 N HN -0.238 nan 8.380 nan 0.000 0.489 24 T N 0.869 115.430 114.554 0.012 0.000 2.744 24 T HA 0.318 4.668 4.350 -0.001 0.000 0.291 24 T C 0.410 175.111 174.700 0.002 0.000 0.957 24 T CA -0.361 61.739 62.100 0.000 0.000 1.002 24 T CB 0.768 69.632 68.868 -0.008 0.000 0.919 24 T HN 0.518 nan 8.240 nan 0.000 0.468 25 T N 1.224 115.779 114.554 0.003 0.000 2.802 25 T HA 0.310 4.660 4.350 -0.001 0.000 0.305 25 T C 1.839 176.543 174.700 0.006 0.000 1.053 25 T CA -0.273 61.834 62.100 0.012 0.000 1.058 25 T CB 0.743 69.620 68.868 0.015 0.000 0.988 25 T HN 0.528 nan 8.240 nan 0.000 0.539 26 G N 0.348 109.162 108.800 0.023 0.000 2.446 26 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 26 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 26 G C 1.337 176.262 174.900 0.041 0.000 1.168 26 G CA 1.077 46.193 45.100 0.026 0.000 0.771 26 G HN 0.926 nan 8.290 nan 0.000 0.551 27 K N 0.203 120.623 120.400 0.034 0.000 1.988 27 K HA -0.285 4.034 4.320 -0.001 0.000 0.221 27 K C 2.562 179.209 176.600 0.079 0.000 1.053 27 K CA 2.174 58.493 56.287 0.053 0.000 0.959 27 K CB -0.442 32.074 32.500 0.027 0.000 0.728 27 K HN 0.368 nan 8.250 nan 0.000 0.447 28 Q N 0.707 120.521 119.800 0.023 0.000 2.065 28 Q HA -0.243 4.096 4.340 -0.001 0.000 0.213 28 Q C 2.271 178.235 176.000 -0.060 0.000 1.012 28 Q CA 2.549 58.342 55.803 -0.017 0.000 0.876 28 Q CB -0.357 28.359 28.738 -0.036 0.000 0.954 28 Q HN 0.431 nan 8.270 nan 0.000 0.413 29 L N -0.499 120.677 121.223 -0.078 0.000 1.971 29 L HA -0.256 4.083 4.340 -0.001 0.000 0.215 29 L C 2.280 179.076 176.870 -0.123 0.000 1.072 29 L CA 1.677 56.415 54.840 -0.170 0.000 0.758 29 L CB -0.377 41.569 42.059 -0.189 0.000 0.889 29 L HN 0.301 nan 8.230 nan 0.000 0.433 30 F N 1.172 121.054 119.950 -0.114 0.000 2.025 30 F HA -0.359 4.167 4.527 -0.001 0.000 0.297 30 F C 2.352 178.114 175.800 -0.062 0.000 1.132 30 F CA 2.273 60.264 58.000 -0.014 0.000 1.191 30 F CB -0.472 38.570 39.000 0.069 0.000 0.963 30 F HN 0.230 nan 8.300 nan 0.000 0.481 31 D N -0.163 120.349 120.400 0.186 0.000 2.170 31 D HA -0.280 4.360 4.640 -0.001 0.000 0.193 31 D C 2.077 178.290 176.300 -0.145 0.000 1.004 31 D CA 1.830 55.855 54.000 0.043 0.000 0.860 31 D CB -0.533 40.302 40.800 0.059 0.000 0.931 31 D HN 0.396 nan 8.370 nan 0.000 0.448 32 Q N 0.590 120.256 119.800 -0.223 0.000 2.083 32 Q HA -0.066 4.273 4.340 -0.001 0.000 0.198 32 Q C 2.123 177.891 176.000 -0.388 0.000 0.969 32 Q CA 0.939 56.542 55.803 -0.334 0.000 0.838 32 Q CB -0.271 28.159 28.738 -0.513 0.000 0.900 32 Q HN 0.112 nan 8.270 nan 0.000 0.436 33 V N -0.315 119.326 119.914 -0.455 0.000 2.343 33 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 33 V C 2.270 178.014 176.094 -0.584 0.000 1.051 33 V CA 1.612 63.651 62.300 -0.435 0.000 1.036 33 V CB -0.633 30.913 31.823 -0.461 0.000 0.654 33 V HN 0.238 nan 8.190 nan 0.000 0.451 34 V N -0.275 119.258 119.914 -0.634 0.000 2.358 34 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 34 V C 2.442 178.333 176.094 -0.339 0.000 1.047 34 V CA 2.312 64.272 62.300 -0.567 0.000 1.035 34 V CB -0.570 30.966 31.823 -0.478 0.000 0.658 34 V HN 0.548 nan 8.190 nan 0.000 0.452 35 K N -0.244 120.006 120.400 -0.250 0.000 1.985 35 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 35 K C 2.210 178.726 176.600 -0.140 0.000 1.047 35 K CA 2.041 58.233 56.287 -0.158 0.000 0.932 35 K CB -0.392 32.035 32.500 -0.121 0.000 0.716 35 K HN 0.441 nan 8.250 nan 0.000 0.439 36 T N 0.657 115.135 114.554 -0.127 0.000 2.803 36 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 36 T C 1.724 176.360 174.700 -0.108 0.000 1.052 36 T CA 1.331 63.396 62.100 -0.060 0.000 1.136 36 T CB -0.016 68.901 68.868 0.083 0.000 0.864 36 T HN 0.020 nan 8.240 nan 0.000 0.467 37 V N -0.008 119.784 119.914 -0.203 0.000 2.788 37 V HA 0.244 4.364 4.120 -0.001 0.000 0.251 37 V C 1.809 177.798 176.094 -0.174 0.000 1.068 37 V CA 1.011 63.176 62.300 -0.225 0.000 1.090 37 V CB -0.730 30.855 31.823 -0.397 0.000 0.710 37 V HN 0.665 nan 8.190 nan 0.000 0.467 38 G N 0.920 109.616 108.800 -0.173 0.000 2.255 38 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.239 38 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.239 38 G C -0.292 174.529 174.900 -0.131 0.000 1.083 38 G CA 0.139 45.166 45.100 -0.123 0.000 0.826 38 G HN 0.307 nan 8.290 nan 0.000 0.493 39 L N 0.032 121.142 121.223 -0.189 0.000 2.296 39 L HA 0.676 5.015 4.340 -0.001 0.000 0.286 39 L C 1.069 177.844 176.870 -0.159 0.000 1.023 39 L CA -0.703 54.019 54.840 -0.196 0.000 0.812 39 L CB 1.383 43.254 42.059 -0.314 0.000 1.223 39 L HN 0.336 nan 8.230 nan 0.000 0.421 40 R N 2.201 122.629 120.500 -0.120 0.000 2.121 40 R HA 0.140 4.479 4.340 -0.001 0.000 0.206 40 R C 0.247 176.404 176.300 -0.238 0.000 1.094 40 R CA 0.149 56.190 56.100 -0.099 0.000 1.055 40 R CB 0.411 30.697 30.300 -0.023 0.000 0.964 40 R HN 0.674 nan 8.270 nan 0.000 0.473 41 E N 2.407 122.375 120.200 -0.387 0.000 2.975 41 E HA -0.044 4.306 4.350 -0.001 0.000 0.301 41 E C 1.418 177.401 176.600 -1.028 0.000 1.554 41 E CA -0.119 55.572 56.400 -1.182 0.000 1.716 41 E CB 0.323 29.680 29.700 -0.573 0.000 1.365 41 E HN 0.279 nan 8.360 nan 0.000 0.469 42 V N -1.713 117.896 119.914 -0.508 0.000 2.546 42 V HA -0.264 3.856 4.120 -0.001 0.000 0.254 42 V C 1.786 177.995 176.094 0.191 0.000 1.076 42 V CA 1.531 63.881 62.300 0.084 0.000 1.087 42 V CB -1.152 30.879 31.823 0.347 0.000 0.674 42 V HN 0.702 nan 8.190 nan 0.000 0.470 43 W N -0.795 120.588 121.300 0.138 0.000 2.662 43 W HA 0.127 4.786 4.660 -0.001 0.000 0.249 43 W C 1.457 177.921 176.519 -0.092 0.000 1.251 43 W CA 0.214 57.504 57.345 -0.091 0.000 1.277 43 W CB -1.316 27.954 29.460 -0.316 0.000 1.140 43 W HN 0.226 nan 8.180 nan 0.000 0.645 44 F N -1.235 118.781 119.950 0.110 0.000 2.678 44 F HA 0.270 4.796 4.527 -0.001 0.000 0.291 44 F C 0.944 176.510 175.800 -0.391 0.000 1.123 44 F CA -0.986 56.985 58.000 -0.049 0.000 1.395 44 F CB -0.666 38.170 39.000 -0.272 0.000 1.121 44 F HN -0.299 nan 8.300 nan 0.000 0.592 45 F N -0.534 119.499 119.950 0.138 0.000 2.461 45 F HA 0.744 5.270 4.527 -0.001 0.000 0.337 45 F C 0.720 176.511 175.800 -0.014 0.000 1.079 45 F CA -1.329 56.595 58.000 -0.126 0.000 1.032 45 F CB 0.338 39.071 39.000 -0.446 0.000 1.327 45 F HN -0.178 nan 8.300 nan 0.000 0.491 46 G N -0.041 108.861 108.800 0.170 0.000 2.489 46 G HA2 0.480 4.439 3.960 -0.001 0.000 0.291 46 G HA3 0.480 4.439 3.960 -0.001 0.000 0.291 46 G C -2.458 172.845 174.900 0.671 0.000 1.487 46 G CA -0.931 44.378 45.100 0.348 0.000 0.795 46 G HN 0.346 nan 8.290 nan 0.000 0.513 47 L N 1.337 123.006 121.223 0.742 0.000 2.276 47 L HA 0.512 4.851 4.340 -0.001 0.000 0.286 47 L C 0.566 177.858 176.870 0.704 0.000 1.061 47 L CA -0.271 54.980 54.840 0.685 0.000 0.807 47 L CB 1.139 43.478 42.059 0.467 0.000 1.177 47 L HN 0.766 nan 8.230 nan 0.000 0.429 48 Q N 3.753 123.773 119.800 0.367 0.000 2.226 48 Q HA 0.562 4.901 4.340 -0.001 0.000 0.256 48 Q C -1.649 174.422 176.000 0.118 0.000 0.962 48 Q CA -0.463 55.241 55.803 -0.165 0.000 0.887 48 Q CB 2.218 30.505 28.738 -0.752 0.000 1.282 48 Q HN 0.568 nan 8.270 nan 0.000 0.449 49 Y N -1.262 118.943 120.300 -0.158 0.000 2.750 49 Y HA 0.572 5.121 4.550 -0.002 0.000 0.335 49 Y C -1.822 173.987 175.900 -0.151 0.000 1.252 49 Y CA -1.231 56.770 58.100 -0.165 0.000 1.064 49 Y CB 0.526 38.857 38.460 -0.215 0.000 1.321 49 Y HN 0.350 nan 8.280 nan 0.000 0.451 50 V N 0.452 120.414 119.914 0.081 0.000 2.513 50 V HA 0.688 4.807 4.120 -0.001 0.000 0.299 50 V C -0.704 175.514 176.094 0.208 0.000 1.035 50 V CA -0.517 61.788 62.300 0.008 0.000 0.889 50 V CB 1.027 32.836 31.823 -0.022 0.000 0.988 50 V HN 0.930 nan 8.190 nan 0.000 0.440 51 D N 3.349 123.835 120.400 0.143 0.000 2.387 51 D HA 0.289 4.928 4.640 -0.001 0.000 0.251 51 D C 1.505 177.887 176.300 0.137 0.000 1.141 51 D CA 0.095 54.235 54.000 0.234 0.000 0.987 51 D CB 1.187 42.114 40.800 0.212 0.000 1.116 51 D HN 0.729 nan 8.370 nan 0.000 0.491 52 S N 0.449 116.223 115.700 0.122 0.000 2.381 52 S HA -0.297 4.172 4.470 -0.001 0.000 0.230 52 S C 0.910 175.550 174.600 0.068 0.000 1.052 52 S CA 1.006 59.252 58.200 0.076 0.000 1.068 52 S CB -0.735 62.507 63.200 0.071 0.000 0.918 52 S HN 0.568 nan 8.310 nan 0.000 0.448 53 K N 1.753 122.215 120.400 0.103 0.000 2.765 53 K HA 0.395 4.714 4.320 -0.001 0.000 0.246 53 K C 1.209 177.851 176.600 0.069 0.000 1.254 53 K CA 0.235 56.581 56.287 0.098 0.000 1.219 53 K CB -0.264 32.325 32.500 0.149 0.000 1.747 53 K HN 0.524 nan 8.250 nan 0.000 0.372 54 G N 0.885 109.680 108.800 -0.007 0.000 2.391 54 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.261 54 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.261 54 G C 0.161 174.974 174.900 -0.145 0.000 0.985 54 G CA 0.727 45.764 45.100 -0.104 0.000 0.638 54 G HN 0.472 nan 8.290 nan 0.000 0.562 55 Y N 1.029 121.291 120.300 -0.063 0.000 2.357 55 Y HA 0.508 5.058 4.550 -0.001 0.000 0.340 55 Y C 1.155 176.943 175.900 -0.188 0.000 1.260 55 Y CA 0.366 58.401 58.100 -0.108 0.000 1.425 55 Y CB 0.893 39.300 38.460 -0.087 0.000 1.326 55 Y HN 0.140 nan 8.280 nan 0.000 0.580 56 S N 0.490 116.154 115.700 -0.060 0.000 2.616 56 S HA 0.709 5.179 4.470 -0.001 0.000 0.277 56 S C -0.388 173.999 174.600 -0.355 0.000 1.234 56 S CA -0.034 58.011 58.200 -0.259 0.000 1.028 56 S CB 1.034 64.067 63.200 -0.278 0.000 0.988 56 S HN 0.758 nan 8.310 nan 0.000 0.522 57 T N 2.011 116.203 114.554 -0.603 0.000 2.717 57 T HA 0.370 4.719 4.350 -0.001 0.000 0.315 57 T C -2.236 172.035 174.700 -0.714 0.000 1.746 57 T CA -0.618 61.136 62.100 -0.576 0.000 1.001 57 T CB -0.060 68.571 68.868 -0.394 0.000 1.673 57 T HN 0.666 nan 8.240 nan 0.000 0.498 58 W N 1.876 123.106 121.300 -0.116 0.000 2.376 58 W HA 0.666 5.326 4.660 -0.000 0.000 0.322 58 W C -0.015 176.629 176.519 0.208 0.000 1.160 58 W CA -0.774 56.596 57.345 0.042 0.000 1.218 58 W CB 0.728 30.210 29.460 0.038 0.000 1.205 58 W HN 0.492 nan 8.180 nan 0.000 0.559 59 L N 3.948 125.567 121.223 0.660 0.000 2.410 59 L HA 0.157 4.497 4.340 -0.001 0.000 0.273 59 L C 0.107 177.208 176.870 0.385 0.000 1.152 59 L CA -0.059 55.158 54.840 0.629 0.000 0.855 59 L CB 0.091 42.474 42.059 0.539 0.000 1.129 59 L HN 0.273 nan 8.230 nan 0.000 0.463 60 K N 6.010 126.595 120.400 0.308 0.000 2.349 60 K HA 0.121 4.441 4.320 -0.001 0.000 0.288 60 K C 0.978 177.658 176.600 0.132 0.000 1.058 60 K CA -0.195 56.211 56.287 0.198 0.000 0.953 60 K CB 0.801 33.407 32.500 0.177 0.000 0.997 60 K HN 0.696 nan 8.250 nan 0.000 0.477 61 L N 2.424 123.691 121.223 0.074 0.000 2.046 61 L HA -0.277 4.062 4.340 -0.001 0.000 0.208 61 L C 2.253 179.140 176.870 0.028 0.000 1.077 61 L CA 1.297 56.148 54.840 0.018 0.000 0.747 61 L CB -0.531 41.484 42.059 -0.072 0.000 0.896 61 L HN 0.739 nan 8.230 nan 0.000 0.432 62 N N 0.992 119.713 118.700 0.034 0.000 2.062 62 N HA -0.190 4.550 4.740 -0.001 0.000 0.191 62 N C 0.972 176.508 175.510 0.045 0.000 1.042 62 N CA 1.087 54.157 53.050 0.034 0.000 0.845 62 N CB -0.332 38.177 38.487 0.035 0.000 1.024 62 N HN 0.213 nan 8.380 nan 0.000 0.424 63 K N 0.717 121.154 120.400 0.062 0.000 2.180 63 K HA 0.089 4.409 4.320 -0.001 0.000 0.251 63 K C -0.267 176.370 176.600 0.060 0.000 1.014 63 K CA -0.510 55.815 56.287 0.062 0.000 0.913 63 K CB 0.644 33.190 32.500 0.077 0.000 1.008 63 K HN 0.059 nan 8.250 nan 0.000 0.490 64 K N 0.919 121.350 120.400 0.052 0.000 2.380 64 K HA -0.036 4.283 4.320 -0.001 0.000 0.267 64 K C 1.114 177.746 176.600 0.052 0.000 0.990 64 K CA -0.375 55.938 56.287 0.044 0.000 0.946 64 K CB 0.750 33.273 32.500 0.038 0.000 0.937 64 K HN 0.329 nan 8.250 nan 0.000 0.491 65 V N 2.103 122.042 119.914 0.041 0.000 2.407 65 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 65 V C 2.009 178.138 176.094 0.059 0.000 1.055 65 V CA 2.333 64.665 62.300 0.053 0.000 1.049 65 V CB -0.623 31.221 31.823 0.034 0.000 0.662 65 V HN 0.957 nan 8.190 nan 0.000 0.455 66 T N -1.909 112.674 114.554 0.049 0.000 2.985 66 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 66 T C 1.216 175.939 174.700 0.037 0.000 1.076 66 T CA 0.435 62.558 62.100 0.040 0.000 1.135 66 T CB -0.173 68.717 68.868 0.036 0.000 0.890 66 T HN 0.337 nan 8.240 nan 0.000 0.480 67 Q N 2.949 122.776 119.800 0.046 0.000 2.938 67 Q HA 0.237 4.577 4.340 -0.001 0.000 0.343 67 Q C -0.006 176.037 176.000 0.071 0.000 1.185 67 Q CA 0.110 55.944 55.803 0.053 0.000 0.939 67 Q CB -0.605 28.162 28.738 0.049 0.000 1.480 67 Q HN 0.793 nan 8.270 nan 0.000 0.442 68 Q N -2.173 117.670 119.800 0.071 0.000 2.594 68 Q HA 0.190 4.530 4.340 -0.001 0.000 0.278 68 Q C -1.043 175.009 176.000 0.086 0.000 0.961 68 Q CA -0.742 55.127 55.803 0.110 0.000 0.844 68 Q CB 0.220 29.062 28.738 0.173 0.000 1.475 68 Q HN -0.178 nan 8.270 nan 0.000 0.389 69 D N 1.222 121.711 120.400 0.149 0.000 2.629 69 D HA 0.054 4.694 4.640 -0.001 0.000 0.259 69 D C 0.147 176.534 176.300 0.144 0.000 1.305 69 D CA 0.201 54.289 54.000 0.146 0.000 0.937 69 D CB -0.405 40.500 40.800 0.176 0.000 1.055 69 D HN 0.404 nan 8.370 nan 0.000 0.471 70 V N -0.477 119.385 119.914 -0.087 0.000 2.617 70 V HA -0.048 4.071 4.120 -0.001 0.000 0.304 70 V C 0.899 176.946 176.094 -0.079 0.000 1.040 70 V CA -0.887 61.229 62.300 -0.307 0.000 1.149 70 V CB 0.199 31.734 31.823 -0.480 0.000 0.914 70 V HN 0.135 nan 8.190 nan 0.000 0.487 71 K N 4.001 124.395 120.400 -0.011 0.000 2.491 71 K HA 0.007 4.326 4.320 -0.001 0.000 0.279 71 K C 0.159 176.731 176.600 -0.047 0.000 1.026 71 K CA 0.139 56.423 56.287 -0.006 0.000 1.070 71 K CB 0.205 32.704 32.500 -0.002 0.000 0.887 71 K HN 0.777 nan 8.250 nan 0.000 0.481 72 K N 5.430 125.817 120.400 -0.022 0.000 2.278 72 K HA 0.021 4.340 4.320 -0.001 0.000 0.289 72 K C -0.634 175.952 176.600 -0.023 0.000 1.080 72 K CA 0.120 56.394 56.287 -0.022 0.000 0.934 72 K CB 0.230 32.726 32.500 -0.006 0.000 1.093 72 K HN 0.640 nan 8.250 nan 0.000 0.459 73 E N 1.548 121.728 120.200 -0.033 0.000 2.366 73 E HA 0.089 4.438 4.350 -0.001 0.000 0.278 73 E C -0.187 176.400 176.600 -0.022 0.000 0.923 73 E CA -0.882 55.501 56.400 -0.028 0.000 0.761 73 E CB 1.067 30.743 29.700 -0.039 0.000 1.231 73 E HN 0.414 nan 8.360 nan 0.000 0.443 74 N N 1.441 120.134 118.700 -0.013 0.000 1.984 74 N HA -0.162 4.577 4.740 -0.001 0.000 0.170 74 N C -1.450 174.062 175.510 0.002 0.000 0.915 74 N CA 1.371 54.419 53.050 -0.003 0.000 0.883 74 N CB -0.796 37.689 38.487 -0.003 0.000 0.991 74 N HN 0.338 nan 8.380 nan 0.000 0.897 75 P HA 0.179 nan 4.420 nan 0.000 0.282 75 P C -0.778 176.524 177.300 0.003 0.000 1.262 75 P CA 0.144 63.258 63.100 0.023 0.000 0.773 75 P CB 0.703 32.418 31.700 0.025 0.000 0.879 76 L N 3.607 124.841 121.223 0.019 0.000 2.540 76 L HA -0.011 4.328 4.340 -0.001 0.000 0.276 76 L C 0.999 177.774 176.870 -0.158 0.000 1.212 76 L CA 0.272 55.056 54.840 -0.095 0.000 0.893 76 L CB 0.063 42.117 42.059 -0.007 0.000 1.138 76 L HN 0.268 nan 8.230 nan 0.000 0.491 77 Q N 4.595 124.204 119.800 -0.319 0.000 2.331 77 Q HA 0.438 4.777 4.340 -0.001 0.000 0.257 77 Q C -0.994 174.769 176.000 -0.394 0.000 0.957 77 Q CA 0.050 55.718 55.803 -0.225 0.000 0.923 77 Q CB 1.293 29.956 28.738 -0.125 0.000 1.212 77 Q HN 0.313 nan 8.270 nan 0.000 0.443 78 F N 0.780 120.796 119.950 0.110 0.000 2.561 78 F HA 0.450 4.977 4.527 -0.000 0.000 0.321 78 F C 0.436 176.329 175.800 0.155 0.000 1.065 78 F CA -0.898 57.199 58.000 0.160 0.000 0.934 78 F CB 1.963 41.084 39.000 0.202 0.000 1.215 78 F HN 0.075 nan 8.300 nan 0.000 0.471 79 K N 2.607 123.224 120.400 0.361 0.000 2.521 79 K HA 0.233 4.553 4.320 -0.001 0.000 0.248 79 K C -1.182 175.628 176.600 0.351 0.000 0.978 79 K CA -0.644 55.801 56.287 0.263 0.000 0.947 79 K CB 1.155 33.722 32.500 0.113 0.000 1.165 79 K HN 0.481 nan 8.250 nan 0.000 0.445 80 F N 5.154 125.248 119.950 0.240 0.000 2.506 80 F HA 0.015 4.542 4.527 -0.001 0.000 0.353 80 F C -0.243 175.727 175.800 0.283 0.000 1.194 80 F CA 0.237 58.392 58.000 0.257 0.000 1.048 80 F CB 0.071 39.144 39.000 0.123 0.000 1.160 80 F HN 0.253 nan 8.300 nan 0.000 0.598 81 R N 4.351 124.924 120.500 0.121 0.000 2.750 81 R HA 0.558 4.898 4.340 -0.001 0.000 0.281 81 R C -0.665 175.641 176.300 0.009 0.000 0.972 81 R CA -1.002 55.163 56.100 0.108 0.000 0.912 81 R CB 1.402 31.801 30.300 0.164 0.000 1.187 81 R HN 0.558 nan 8.270 nan 0.000 0.464 82 A N 2.161 124.776 122.820 -0.343 0.000 2.548 82 A HA 0.017 4.336 4.320 -0.001 0.000 0.247 82 A C 1.190 178.325 177.584 -0.749 0.000 1.067 82 A CA 0.363 51.818 52.037 -0.970 0.000 0.757 82 A CB 0.187 18.101 19.000 -1.810 0.000 0.996 82 A HN 0.798 nan 8.150 nan 0.000 0.504 83 K N 1.725 121.569 120.400 -0.927 0.000 2.128 83 K HA 0.152 4.471 4.320 -0.001 0.000 0.202 83 K C -0.709 175.294 176.600 -0.995 0.000 1.050 83 K CA 0.747 56.266 56.287 -1.280 0.000 0.966 83 K CB 0.091 31.477 32.500 -1.857 0.000 0.759 83 K HN 0.665 nan 8.250 nan 0.000 0.454 84 F N -0.026 119.749 119.950 -0.292 0.000 2.532 84 F HA 0.391 4.917 4.527 -0.001 0.000 0.321 84 F C -0.474 175.351 175.800 0.041 0.000 1.089 84 F CA -1.158 56.867 58.000 0.043 0.000 0.926 84 F CB 1.205 40.303 39.000 0.163 0.000 1.168 84 F HN -0.244 nan 8.300 nan 0.000 0.459 85 F N 3.096 123.255 119.950 0.349 0.000 2.450 85 F HA 0.549 5.075 4.527 -0.001 0.000 0.332 85 F C -1.915 174.090 175.800 0.341 0.000 1.093 85 F CA -2.495 55.696 58.000 0.319 0.000 1.003 85 F CB 0.825 39.883 39.000 0.098 0.000 1.151 85 F HN 0.218 nan 8.300 nan 0.000 0.474 86 P HA 0.116 nan 4.420 nan 0.000 0.273 86 P C -0.160 177.330 177.300 0.316 0.000 1.250 86 P CA -0.150 63.147 63.100 0.328 0.000 0.793 86 P CB 1.101 32.871 31.700 0.118 0.000 1.011 87 E N -0.722 119.630 120.200 0.254 0.000 2.230 87 E HA -0.060 4.290 4.350 -0.001 0.000 0.192 87 E C 0.012 176.695 176.600 0.138 0.000 0.987 87 E CA 0.841 57.368 56.400 0.211 0.000 0.841 87 E CB 0.153 29.970 29.700 0.195 0.000 0.783 87 E HN 0.437 nan 8.360 nan 0.000 0.481 88 D N 0.021 120.484 120.400 0.106 0.000 2.386 88 D HA 0.016 4.655 4.640 -0.001 0.000 0.247 88 D C 0.389 176.701 176.300 0.020 0.000 1.336 88 D CA -0.307 53.721 54.000 0.045 0.000 0.976 88 D CB 1.636 42.455 40.800 0.031 0.000 1.257 88 D HN -0.182 nan 8.370 nan 0.000 0.570 89 V N 3.504 123.413 119.914 -0.009 0.000 2.453 89 V HA -0.230 3.889 4.120 -0.001 0.000 0.252 89 V C 1.833 177.889 176.094 -0.064 0.000 1.068 89 V CA 2.638 64.898 62.300 -0.067 0.000 1.070 89 V CB -0.220 31.578 31.823 -0.043 0.000 0.664 89 V HN 0.612 nan 8.190 nan 0.000 0.461 90 S N 0.349 116.027 115.700 -0.037 0.000 2.359 90 S HA -0.206 4.263 4.470 -0.001 0.000 0.224 90 S C 1.437 176.034 174.600 -0.006 0.000 1.035 90 S CA 1.920 60.104 58.200 -0.026 0.000 1.018 90 S CB -0.255 62.930 63.200 -0.024 0.000 0.876 90 S HN 0.982 nan 8.310 nan 0.000 0.448 91 E N -0.267 119.940 120.200 0.011 0.000 2.624 91 E HA 0.238 4.587 4.350 -0.001 0.000 0.210 91 E C 0.629 177.268 176.600 0.066 0.000 0.997 91 E CA -0.097 56.322 56.400 0.032 0.000 0.999 91 E CB 0.234 29.950 29.700 0.027 0.000 1.040 91 E HN 0.400 nan 8.360 nan 0.000 0.469 92 E N 0.688 120.934 120.200 0.077 0.000 2.364 92 E HA 0.184 4.533 4.350 -0.001 0.000 0.203 92 E C 0.339 177.071 176.600 0.221 0.000 0.888 92 E CA -0.061 56.449 56.400 0.183 0.000 0.989 92 E CB 0.653 30.492 29.700 0.232 0.000 0.985 92 E HN 0.243 nan 8.360 nan 0.000 0.499 93 L N 2.846 124.078 121.223 0.014 0.000 2.385 93 L HA 0.243 4.582 4.340 -0.001 0.000 0.285 93 L C 1.172 178.078 176.870 0.060 0.000 1.125 93 L CA -0.162 54.651 54.840 -0.046 0.000 0.890 93 L CB 0.348 42.243 42.059 -0.274 0.000 1.251 93 L HN 0.092 nan 8.230 nan 0.000 0.445 94 I N 1.081 121.743 120.570 0.154 0.000 2.235 94 I HA -0.101 4.068 4.170 -0.001 0.000 0.241 94 I C 1.116 177.288 176.117 0.092 0.000 1.085 94 I CA 0.825 62.201 61.300 0.128 0.000 1.378 94 I CB 0.050 38.153 38.000 0.173 0.000 1.076 94 I HN 0.643 nan 8.210 nan 0.000 0.415 95 Q N 0.666 120.526 119.800 0.100 0.000 2.227 95 Q HA 0.050 4.390 4.340 -0.001 0.000 0.245 95 Q C 0.670 176.706 176.000 0.060 0.000 0.926 95 Q CA -0.289 55.557 55.803 0.071 0.000 0.895 95 Q CB 1.780 30.558 28.738 0.067 0.000 1.230 95 Q HN 0.033 nan 8.270 nan 0.000 0.450 96 E N 2.008 122.233 120.200 0.041 0.000 2.086 96 E HA -0.249 4.100 4.350 -0.001 0.000 0.200 96 E C 1.385 178.014 176.600 0.048 0.000 1.012 96 E CA 1.625 58.043 56.400 0.031 0.000 0.812 96 E CB -0.108 29.601 29.700 0.015 0.000 0.743 96 E HN 0.732 nan 8.360 nan 0.000 0.453 97 I N -0.400 120.198 120.570 0.047 0.000 2.179 97 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 97 I C 1.831 178.018 176.117 0.117 0.000 1.088 97 I CA 1.787 63.121 61.300 0.056 0.000 1.357 97 I CB -0.281 37.728 38.000 0.015 0.000 1.051 97 I HN 0.161 nan 8.210 nan 0.000 0.409 98 T N 0.488 115.124 114.554 0.135 0.000 2.746 98 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 98 T C 1.823 176.699 174.700 0.294 0.000 1.039 98 T CA 1.519 63.778 62.100 0.264 0.000 1.142 98 T CB -0.270 68.740 68.868 0.236 0.000 0.866 98 T HN 0.462 nan 8.240 nan 0.000 0.444 99 Q N 0.426 120.320 119.800 0.156 0.000 2.061 99 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 99 Q C 2.497 178.630 176.000 0.223 0.000 0.984 99 Q CA 1.463 57.334 55.803 0.114 0.000 0.846 99 Q CB -0.153 28.618 28.738 0.054 0.000 0.902 99 Q HN 0.426 nan 8.270 nan 0.000 0.421 100 R N 0.758 121.376 120.500 0.196 0.000 2.147 100 R HA -0.202 4.138 4.340 -0.001 0.000 0.225 100 R C 2.250 178.745 176.300 0.324 0.000 1.120 100 R CA 1.861 58.094 56.100 0.221 0.000 0.891 100 R CB -0.613 29.771 30.300 0.140 0.000 0.822 100 R HN 0.206 nan 8.270 nan 0.000 0.433 101 L N -0.060 121.342 121.223 0.297 0.000 2.283 101 L HA -0.246 4.093 4.340 -0.001 0.000 0.217 101 L C 2.429 179.438 176.870 0.233 0.000 1.104 101 L CA 1.275 56.284 54.840 0.282 0.000 0.772 101 L CB -0.540 41.727 42.059 0.348 0.000 0.899 101 L HN 0.261 nan 8.230 nan 0.000 0.439 102 F N -0.847 119.206 119.950 0.170 0.000 2.149 102 F HA -0.164 4.363 4.527 -0.001 0.000 0.294 102 F C 2.350 178.255 175.800 0.176 0.000 1.095 102 F CA 1.402 59.463 58.000 0.101 0.000 1.276 102 F CB -0.465 38.559 39.000 0.040 0.000 1.023 102 F HN -0.045 nan 8.300 nan 0.000 0.480 103 F N 0.874 120.983 119.950 0.265 0.000 2.043 103 F HA -0.271 4.256 4.527 -0.001 0.000 0.297 103 F C 2.023 177.850 175.800 0.045 0.000 1.121 103 F CA 1.857 59.942 58.000 0.142 0.000 1.199 103 F CB -0.873 38.155 39.000 0.046 0.000 0.968 103 F HN -0.134 nan 8.300 nan 0.000 0.478 104 L N -0.036 121.131 121.223 -0.094 0.000 2.042 104 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 104 L C 2.671 179.444 176.870 -0.162 0.000 1.076 104 L CA 1.933 56.639 54.840 -0.223 0.000 0.749 104 L CB -0.994 41.075 42.059 0.016 0.000 0.893 104 L HN 0.358 nan 8.230 nan 0.000 0.432 105 Q N -0.051 119.716 119.800 -0.055 0.000 2.084 105 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 105 Q C 2.217 178.200 176.000 -0.028 0.000 0.978 105 Q CA 1.752 57.525 55.803 -0.050 0.000 0.844 105 Q CB 0.097 28.776 28.738 -0.098 0.000 0.898 105 Q HN 0.343 nan 8.270 nan 0.000 0.426 106 V N 1.007 120.937 119.914 0.027 0.000 2.453 106 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 106 V C 2.318 178.432 176.094 0.034 0.000 1.048 106 V CA 1.937 64.304 62.300 0.111 0.000 1.049 106 V CB -0.581 31.431 31.823 0.315 0.000 0.672 106 V HN 0.369 nan 8.190 nan 0.000 0.457 107 K N 0.433 120.744 120.400 -0.149 0.000 1.991 107 K HA -0.287 4.032 4.320 -0.001 0.000 0.212 107 K C 2.218 178.743 176.600 -0.125 0.000 1.049 107 K CA 2.175 58.326 56.287 -0.226 0.000 0.932 107 K CB -0.177 31.920 32.500 -0.672 0.000 0.717 107 K HN 0.380 nan 8.250 nan 0.000 0.441 108 E N 0.537 120.655 120.200 -0.137 0.000 2.065 108 E HA -0.230 4.119 4.350 -0.001 0.000 0.201 108 E C 1.702 178.260 176.600 -0.070 0.000 1.016 108 E CA 2.011 58.355 56.400 -0.092 0.000 0.818 108 E CB -0.496 29.157 29.700 -0.078 0.000 0.749 108 E HN 0.425 nan 8.360 nan 0.000 0.453 109 A N 0.452 123.237 122.820 -0.059 0.000 1.927 109 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 109 A C 2.491 180.039 177.584 -0.060 0.000 1.185 109 A CA 1.877 53.877 52.037 -0.062 0.000 0.639 109 A CB -0.906 18.061 19.000 -0.055 0.000 0.820 109 A HN 0.471 nan 8.150 nan 0.000 0.451 110 I N -1.342 119.205 120.570 -0.038 0.000 2.286 110 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 110 I C 1.822 177.908 176.117 -0.052 0.000 1.104 110 I CA 0.902 62.177 61.300 -0.041 0.000 1.397 110 I CB 0.030 38.023 38.000 -0.011 0.000 1.072 110 I HN 0.231 nan 8.210 nan 0.000 0.417 111 L N 0.737 121.930 121.223 -0.051 0.000 2.456 111 L HA -0.089 4.250 4.340 -0.001 0.000 0.224 111 L C 1.245 178.080 176.870 -0.059 0.000 1.148 111 L CA 1.348 56.152 54.840 -0.059 0.000 0.825 111 L CB -0.910 41.111 42.059 -0.063 0.000 0.937 111 L HN 0.300 nan 8.230 nan 0.000 0.450 112 N N -0.535 118.128 118.700 -0.062 0.000 2.275 112 N HA 0.025 4.764 4.740 -0.001 0.000 0.236 112 N C -0.186 175.282 175.510 -0.070 0.000 1.154 112 N CA 0.063 53.074 53.050 -0.065 0.000 0.866 112 N CB 0.295 38.739 38.487 -0.071 0.000 1.093 112 N HN 0.165 nan 8.380 nan 0.000 0.515 113 D N 0.509 120.874 120.400 -0.058 0.000 3.018 113 D HA -0.222 4.417 4.640 -0.001 0.000 0.224 113 D C 0.728 176.975 176.300 -0.088 0.000 1.185 113 D CA 0.958 54.930 54.000 -0.048 0.000 0.858 113 D CB -0.510 40.267 40.800 -0.038 0.000 1.112 113 D HN 0.542 nan 8.370 nan 0.000 0.415 114 E N -0.462 119.671 120.200 -0.112 0.000 2.107 114 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 114 E C 0.939 177.429 176.600 -0.184 0.000 0.982 114 E CA 0.551 56.849 56.400 -0.170 0.000 0.809 114 E CB 0.402 30.009 29.700 -0.156 0.000 0.756 114 E HN 0.301 nan 8.360 nan 0.000 0.459 115 I N 1.843 122.342 120.570 -0.117 0.000 2.359 115 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 115 I C -0.157 175.938 176.117 -0.037 0.000 1.018 115 I CA -1.000 60.247 61.300 -0.088 0.000 1.173 115 I CB -0.134 37.827 38.000 -0.066 0.000 1.326 115 I HN 0.021 nan 8.210 nan 0.000 0.462 116 Y N 6.655 126.875 120.300 -0.133 0.000 2.709 116 Y HA 0.082 4.631 4.550 -0.001 0.000 0.348 116 Y C 0.084 175.941 175.900 -0.071 0.000 1.267 116 Y CA -0.037 58.002 58.100 -0.101 0.000 1.486 116 Y CB 0.586 38.986 38.460 -0.099 0.000 1.356 116 Y HN 0.690 nan 8.280 nan 0.000 0.639 117 C N 8.566 127.220 119.300 -1.076 0.000 2.924 117 C HA 0.422 4.882 4.460 -0.001 0.000 0.400 117 C C -2.786 171.694 174.990 -0.849 0.000 1.032 117 C CA -1.402 57.091 59.018 -0.875 0.000 1.236 117 C CB 0.362 27.873 27.740 -0.383 0.000 1.660 117 C HN 0.821 nan 8.230 nan 0.000 0.510 118 P HA 0.162 nan 4.420 nan 0.000 0.268 118 P C -1.752 175.488 177.300 -0.099 0.000 1.208 118 P CA -0.599 62.365 63.100 -0.226 0.000 0.777 118 P CB 0.611 32.248 31.700 -0.105 0.000 0.875 119 P HA -0.237 nan 4.420 nan 0.000 0.216 119 P C 1.092 178.412 177.300 0.034 0.000 1.153 119 P CA 1.748 64.860 63.100 0.021 0.000 0.858 119 P CB 0.139 31.891 31.700 0.085 0.000 0.789 120 E N -0.216 120.025 120.200 0.069 0.000 2.017 120 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 120 E C 2.206 178.822 176.600 0.026 0.000 0.997 120 E CA 1.500 57.960 56.400 0.100 0.000 0.804 120 E CB -1.533 28.234 29.700 0.111 0.000 0.757 120 E HN 0.242 nan 8.360 nan 0.000 0.448 121 T N 1.993 116.523 114.554 -0.040 0.000 2.685 121 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 121 T C 1.904 176.520 174.700 -0.140 0.000 1.034 121 T CA 1.830 63.864 62.100 -0.111 0.000 1.149 121 T CB -0.373 68.402 68.868 -0.154 0.000 0.860 121 T HN 0.309 nan 8.240 nan 0.000 0.449 122 A N 1.222 123.962 122.820 -0.134 0.000 1.834 122 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 122 A C 2.620 180.143 177.584 -0.101 0.000 1.203 122 A CA 1.893 53.845 52.037 -0.142 0.000 0.621 122 A CB -1.280 17.613 19.000 -0.178 0.000 0.841 122 A HN 0.329 nan 8.150 nan 0.000 0.446 123 V N -0.209 119.668 119.914 -0.061 0.000 2.317 123 V HA -0.291 3.828 4.120 -0.001 0.000 0.251 123 V C 2.548 178.619 176.094 -0.038 0.000 1.065 123 V CA 2.257 64.575 62.300 0.030 0.000 1.049 123 V CB -0.916 31.045 31.823 0.229 0.000 0.651 123 V HN 0.602 nan 8.190 nan 0.000 0.450 124 L N -0.617 120.492 121.223 -0.191 0.000 2.027 124 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 124 L C 2.216 178.969 176.870 -0.196 0.000 1.074 124 L CA 1.791 56.311 54.840 -0.533 0.000 0.745 124 L CB -0.496 41.217 42.059 -0.578 0.000 0.898 124 L HN 0.192 nan 8.230 nan 0.000 0.433 125 L N -0.440 120.733 121.223 -0.084 0.000 2.013 125 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 125 L C 2.710 179.773 176.870 0.321 0.000 1.073 125 L CA 1.433 56.302 54.840 0.050 0.000 0.753 125 L CB -1.042 40.884 42.059 -0.221 0.000 0.890 125 L HN 0.429 nan 8.230 nan 0.000 0.432 126 A N 0.173 123.082 122.820 0.149 0.000 1.908 126 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 126 A C 2.538 180.180 177.584 0.098 0.000 1.181 126 A CA 2.240 54.349 52.037 0.120 0.000 0.627 126 A CB -0.826 18.191 19.000 0.029 0.000 0.818 126 A HN 0.566 nan 8.150 nan 0.000 0.445 127 S N -1.213 114.521 115.700 0.056 0.000 2.370 127 S HA -0.258 4.212 4.470 -0.001 0.000 0.226 127 S C 1.912 176.522 174.600 0.016 0.000 1.033 127 S CA 1.646 59.888 58.200 0.069 0.000 1.011 127 S CB -0.950 62.322 63.200 0.121 0.000 0.852 127 S HN 0.608 nan 8.310 nan 0.000 0.457 128 Y N 2.072 122.378 120.300 0.010 0.000 2.181 128 Y HA 0.021 4.571 4.550 -0.001 0.000 0.288 128 Y C 3.053 178.966 175.900 0.022 0.000 1.146 128 Y CA 0.889 58.927 58.100 -0.103 0.000 1.164 128 Y CB -0.663 37.776 38.460 -0.035 0.000 0.982 128 Y HN 0.433 nan 8.280 nan 0.000 0.515 129 A N -0.335 122.644 122.820 0.265 0.000 1.877 129 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 129 A C 2.294 179.928 177.584 0.083 0.000 1.186 129 A CA 1.876 54.018 52.037 0.175 0.000 0.620 129 A CB -1.225 17.839 19.000 0.108 0.000 0.822 129 A HN 0.240 nan 8.150 nan 0.000 0.443 130 V N 0.266 120.193 119.914 0.022 0.000 2.453 130 V HA -0.309 3.810 4.120 -0.001 0.000 0.252 130 V C 2.715 178.701 176.094 -0.179 0.000 1.068 130 V CA 2.426 64.663 62.300 -0.104 0.000 1.070 130 V CB -0.850 30.781 31.823 -0.320 0.000 0.664 130 V HN 0.768 nan 8.190 nan 0.000 0.461 131 Q N 0.945 120.713 119.800 -0.053 0.000 2.049 131 Q HA -0.029 4.311 4.340 -0.001 0.000 0.198 131 Q C 2.123 178.195 176.000 0.121 0.000 0.971 131 Q CA 2.073 57.956 55.803 0.133 0.000 0.833 131 Q CB -0.607 28.269 28.738 0.230 0.000 0.896 131 Q HN 0.528 nan 8.270 nan 0.000 0.434 132 A N 0.525 123.376 122.820 0.052 0.000 2.015 132 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 132 A C 2.021 179.594 177.584 -0.019 0.000 1.163 132 A CA 1.634 53.657 52.037 -0.023 0.000 0.646 132 A CB -0.492 18.408 19.000 -0.167 0.000 0.806 132 A HN 0.412 nan 8.150 nan 0.000 0.448 133 K N -2.055 118.348 120.400 0.006 0.000 2.141 133 K HA -0.001 4.318 4.320 -0.001 0.000 0.202 133 K C 1.526 178.037 176.600 -0.149 0.000 1.045 133 K CA 0.882 57.111 56.287 -0.096 0.000 0.971 133 K CB -0.131 32.271 32.500 -0.164 0.000 0.795 133 K HN 0.450 nan 8.250 nan 0.000 0.459 134 Y N 0.100 120.400 120.300 -0.000 0.000 2.476 134 Y HA 0.198 4.747 4.550 -0.001 0.000 0.283 134 Y C 1.346 177.353 175.900 0.179 0.000 1.109 134 Y CA 0.702 58.860 58.100 0.096 0.000 1.246 134 Y CB 0.608 39.094 38.460 0.043 0.000 1.068 134 Y HN 0.420 nan 8.280 nan 0.000 0.552 135 G N 0.045 109.035 108.800 0.318 0.000 2.482 135 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.214 135 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.214 135 G C -1.321 173.809 174.900 0.384 0.000 1.271 135 G CA -0.578 44.691 45.100 0.282 0.000 0.944 135 G HN 0.043 nan 8.290 nan 0.000 0.568 136 D N 0.158 120.730 120.400 0.286 0.000 2.414 136 D HA 0.445 5.085 4.640 -0.001 0.000 0.242 136 D C 0.362 176.777 176.300 0.191 0.000 1.129 136 D CA 0.138 54.274 54.000 0.226 0.000 0.885 136 D CB 0.541 41.433 40.800 0.154 0.000 1.198 136 D HN 0.544 nan 8.370 nan 0.000 0.437 137 Y N 2.083 122.240 120.300 -0.239 0.000 2.497 137 Y HA 0.071 4.620 4.550 -0.001 0.000 0.334 137 Y C 0.103 176.036 175.900 0.056 0.000 1.199 137 Y CA 0.157 58.056 58.100 -0.335 0.000 1.425 137 Y CB 0.384 38.441 38.460 -0.673 0.000 1.291 137 Y HN 0.372 nan 8.280 nan 0.000 0.562 138 N N 5.463 123.935 118.700 -0.380 0.000 2.533 138 N HA 0.134 4.874 4.740 -0.001 0.000 0.289 138 N C 0.148 175.353 175.510 -0.509 0.000 1.103 138 N CA -0.677 52.212 53.050 -0.268 0.000 0.877 138 N CB 0.990 39.435 38.487 -0.070 0.000 1.419 138 N HN 0.614 nan 8.380 nan 0.000 0.517 139 K N 1.845 121.988 120.400 -0.428 0.000 2.026 139 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 139 K C 0.872 177.321 176.600 -0.251 0.000 1.048 139 K CA 1.440 57.492 56.287 -0.392 0.000 0.929 139 K CB -0.062 32.355 32.500 -0.139 0.000 0.713 139 K HN 0.621 nan 8.250 nan 0.000 0.439 140 E N 0.599 120.698 120.200 -0.168 0.000 2.315 140 E HA -0.226 4.123 4.350 -0.001 0.000 0.215 140 E C 1.789 178.300 176.600 -0.148 0.000 1.069 140 E CA 1.820 58.143 56.400 -0.127 0.000 0.859 140 E CB -0.243 29.399 29.700 -0.095 0.000 0.743 140 E HN 0.655 nan 8.360 nan 0.000 0.469 141 I N -4.385 116.047 120.570 -0.231 0.000 3.565 141 I HA 0.111 4.280 4.170 -0.001 0.000 0.287 141 I C 0.682 176.629 176.117 -0.284 0.000 1.193 141 I CA 0.054 61.196 61.300 -0.263 0.000 1.402 141 I CB -0.008 37.783 38.000 -0.347 0.000 1.284 141 I HN -0.117 nan 8.210 nan 0.000 0.454 142 H N 3.917 122.882 119.070 -0.175 0.000 3.268 142 H HA 0.292 4.847 4.556 -0.001 0.000 0.213 142 H C 0.022 175.083 175.328 -0.445 0.000 1.858 142 H CA -0.059 55.834 56.048 -0.259 0.000 1.386 142 H CB -0.457 29.091 29.762 -0.358 0.000 1.734 142 H HN 0.297 nan 8.280 nan 0.000 0.612 143 K N 2.294 122.595 120.400 -0.164 0.000 2.156 143 K HA 0.140 4.459 4.320 -0.001 0.000 0.242 143 K C -2.175 174.324 176.600 -0.168 0.000 1.033 143 K CA -1.347 54.858 56.287 -0.136 0.000 0.878 143 K CB -0.081 32.383 32.500 -0.059 0.000 1.057 143 K HN 0.092 nan 8.250 nan 0.000 0.505 144 P HA -0.072 nan 4.420 nan 0.000 0.269 144 P C 0.136 177.477 177.300 0.067 0.000 1.200 144 P CA 1.280 64.368 63.100 -0.021 0.000 0.779 144 P CB -0.013 31.692 31.700 0.008 0.000 0.841 145 G N 1.064 109.954 108.800 0.150 0.000 2.244 145 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.274 145 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.274 145 G C 0.860 175.942 174.900 0.304 0.000 1.002 145 G CA 0.887 46.109 45.100 0.203 0.000 0.740 145 G HN 0.773 nan 8.290 nan 0.000 0.516 146 Y N -1.999 118.337 120.300 0.061 0.000 2.439 146 Y HA 0.371 4.920 4.550 -0.001 0.000 0.292 146 Y C 2.065 177.981 175.900 0.026 0.000 1.130 146 Y CA 0.271 58.404 58.100 0.055 0.000 1.254 146 Y CB -0.067 38.430 38.460 0.062 0.000 1.000 146 Y HN 0.244 nan 8.280 nan 0.000 0.554 147 L N 1.180 122.424 121.223 0.036 0.000 2.653 147 L HA 0.272 4.611 4.340 -0.001 0.000 0.232 147 L C 2.317 179.206 176.870 0.031 0.000 1.169 147 L CA 0.138 54.888 54.840 -0.151 0.000 0.951 147 L CB -0.248 41.699 42.059 -0.187 0.000 1.181 147 L HN 0.372 nan 8.230 nan 0.000 0.460 148 A N 0.781 123.658 122.820 0.095 0.000 1.877 148 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 148 A C 1.942 179.568 177.584 0.070 0.000 1.186 148 A CA 1.839 53.931 52.037 0.092 0.000 0.620 148 A CB -0.377 18.685 19.000 0.104 0.000 0.822 148 A HN 0.430 nan 8.150 nan 0.000 0.443 149 N N 0.313 119.057 118.700 0.073 0.000 2.314 149 N HA 0.084 4.824 4.740 -0.001 0.000 0.200 149 N C -1.267 174.274 175.510 0.051 0.000 1.135 149 N CA -0.003 53.084 53.050 0.061 0.000 0.835 149 N CB -0.215 38.314 38.487 0.070 0.000 0.989 149 N HN 0.416 nan 8.380 nan 0.000 0.478 150 D N -0.323 120.104 120.400 0.045 0.000 2.168 150 D HA 0.209 4.848 4.640 -0.001 0.000 0.246 150 D C -0.221 176.084 176.300 0.007 0.000 1.050 150 D CA -0.396 53.624 54.000 0.033 0.000 0.857 150 D CB 1.438 42.264 40.800 0.042 0.000 1.169 150 D HN -0.019 nan 8.370 nan 0.000 0.453 151 R N 2.717 123.214 120.500 -0.006 0.000 2.340 151 R HA 0.347 4.686 4.340 -0.001 0.000 0.300 151 R C 0.019 176.299 176.300 -0.033 0.000 1.069 151 R CA 0.025 56.111 56.100 -0.023 0.000 0.984 151 R CB 0.356 30.637 30.300 -0.031 0.000 1.003 151 R HN 0.583 nan 8.270 nan 0.000 0.459 152 L N 3.602 124.795 121.223 -0.050 0.000 2.815 152 L HA 0.244 4.583 4.340 -0.001 0.000 0.241 152 L C -0.552 176.265 176.870 -0.087 0.000 1.047 152 L CA -0.211 54.596 54.840 -0.055 0.000 0.939 152 L CB 0.167 42.197 42.059 -0.048 0.000 1.490 152 L HN 0.389 nan 8.230 nan 0.000 0.510 153 L N 0.302 121.441 121.223 -0.141 0.000 2.330 153 L HA 0.591 4.930 4.340 -0.001 0.000 0.271 153 L C -2.242 174.538 176.870 -0.151 0.000 1.013 153 L CA -1.886 52.834 54.840 -0.200 0.000 0.816 153 L CB 0.789 42.610 42.059 -0.396 0.000 1.287 153 L HN -0.280 nan 8.230 nan 0.000 0.435 154 P HA 0.065 nan 4.420 nan 0.000 0.270 154 P C -0.088 177.166 177.300 -0.076 0.000 1.227 154 P CA -0.201 62.849 63.100 -0.084 0.000 0.788 154 P CB 0.597 32.257 31.700 -0.067 0.000 0.926 155 Q N 1.193 120.967 119.800 -0.043 0.000 2.137 155 Q HA -0.077 4.262 4.340 -0.001 0.000 0.198 155 Q C 2.053 178.054 176.000 0.002 0.000 0.960 155 Q CA 1.456 57.244 55.803 -0.026 0.000 0.847 155 Q CB -0.398 28.327 28.738 -0.021 0.000 0.915 155 Q HN 0.210 nan 8.270 nan 0.000 0.448 156 R N -0.229 120.280 120.500 0.015 0.000 2.211 156 R HA -0.113 4.226 4.340 -0.001 0.000 0.240 156 R C 1.472 177.826 176.300 0.089 0.000 1.144 156 R CA 1.476 57.601 56.100 0.041 0.000 0.992 156 R CB -0.128 30.212 30.300 0.067 0.000 0.869 156 R HN 0.349 nan 8.270 nan 0.000 0.462 157 V N -2.176 117.805 119.914 0.110 0.000 3.596 157 V HA 0.134 4.253 4.120 -0.001 0.000 0.289 157 V C 1.222 177.507 176.094 0.319 0.000 1.336 157 V CA 0.394 62.874 62.300 0.301 0.000 1.137 157 V CB 0.206 32.072 31.823 0.071 0.000 0.966 157 V HN 0.131 nan 8.190 nan 0.000 0.428 158 L N -0.577 120.739 121.223 0.154 0.000 2.435 158 L HA 0.299 4.638 4.340 -0.001 0.000 0.195 158 L C 2.631 179.623 176.870 0.203 0.000 1.072 158 L CA 0.912 55.861 54.840 0.181 0.000 0.833 158 L CB -0.248 41.840 42.059 0.049 0.000 1.081 158 L HN 0.205 nan 8.230 nan 0.000 0.485 159 E N 0.217 120.482 120.200 0.108 0.000 2.106 159 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 159 E C 1.393 178.019 176.600 0.043 0.000 0.984 159 E CA 0.734 57.174 56.400 0.067 0.000 0.806 159 E CB 0.107 29.823 29.700 0.028 0.000 0.750 159 E HN 0.335 nan 8.360 nan 0.000 0.458 160 Q N 0.314 120.112 119.800 -0.004 0.000 2.579 160 Q HA 0.117 4.456 4.340 -0.001 0.000 0.344 160 Q C -0.944 174.846 176.000 -0.351 0.000 0.997 160 Q CA 0.064 55.767 55.803 -0.166 0.000 0.991 160 Q CB 0.052 28.640 28.738 -0.250 0.000 1.279 160 Q HN 0.255 nan 8.270 nan 0.000 0.420 161 H N -1.337 117.818 119.070 0.142 0.000 2.954 161 H HA 0.419 4.974 4.556 -0.001 0.000 0.262 161 H C -1.271 174.124 175.328 0.112 0.000 1.515 161 H CA -0.998 55.146 56.048 0.160 0.000 1.179 161 H CB 1.283 31.235 29.762 0.317 0.000 1.888 161 H HN -0.078 nan 8.280 nan 0.000 0.645 162 K N 1.840 122.374 120.400 0.223 0.000 2.762 162 K HA 0.409 4.728 4.320 -0.001 0.000 0.272 162 K C -1.730 174.805 176.600 -0.108 0.000 1.093 162 K CA -0.216 56.108 56.287 0.061 0.000 1.048 162 K CB 1.280 33.801 32.500 0.035 0.000 1.304 162 K HN 0.232 nan 8.250 nan 0.000 0.511 163 L N 0.633 121.768 121.223 -0.146 0.000 2.630 163 L HA 0.494 4.833 4.340 -0.001 0.000 0.258 163 L C 0.377 177.192 176.870 -0.093 0.000 1.072 163 L CA -0.890 53.752 54.840 -0.330 0.000 0.885 163 L CB 2.339 43.794 42.059 -1.006 0.000 1.502 163 L HN 0.655 nan 8.230 nan 0.000 0.406 164 T N -3.289 111.229 114.554 -0.062 0.000 2.893 164 T HA 0.375 4.725 4.350 -0.001 0.000 0.279 164 T C 0.802 175.598 174.700 0.159 0.000 0.991 164 T CA -0.714 61.420 62.100 0.056 0.000 0.950 164 T CB 1.653 70.540 68.868 0.032 0.000 1.223 164 T HN 0.539 nan 8.240 nan 0.000 0.585 165 K N 0.502 121.012 120.400 0.183 0.000 2.097 165 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 165 K C 2.387 179.113 176.600 0.211 0.000 1.050 165 K CA 1.282 57.710 56.287 0.236 0.000 0.938 165 K CB -0.051 32.543 32.500 0.156 0.000 0.718 165 K HN 0.697 nan 8.250 nan 0.000 0.442 166 E N 1.803 122.084 120.200 0.135 0.000 2.031 166 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 166 E C 1.937 178.600 176.600 0.105 0.000 0.994 166 E CA 1.279 57.747 56.400 0.113 0.000 0.800 166 E CB -0.578 29.165 29.700 0.072 0.000 0.752 166 E HN 0.407 nan 8.360 nan 0.000 0.447 167 Q N 0.445 120.272 119.800 0.046 0.000 1.985 167 Q HA -0.185 4.154 4.340 -0.001 0.000 0.207 167 Q C 2.263 178.301 176.000 0.064 0.000 0.996 167 Q CA 2.107 57.896 55.803 -0.024 0.000 0.851 167 Q CB -0.591 28.049 28.738 -0.163 0.000 0.921 167 Q HN 0.374 nan 8.270 nan 0.000 0.418 168 W N 1.330 122.644 121.300 0.024 0.000 2.290 168 W HA -0.278 4.381 4.660 -0.001 0.000 0.323 168 W C 2.295 178.841 176.519 0.046 0.000 1.260 168 W CA 1.153 58.515 57.345 0.028 0.000 1.266 168 W CB -0.127 29.350 29.460 0.029 0.000 1.149 168 W HN 0.306 nan 8.180 nan 0.000 0.482 169 E N -0.190 120.206 120.200 0.326 0.000 2.097 169 E HA -0.320 4.030 4.350 -0.001 0.000 0.196 169 E C 1.920 178.644 176.600 0.206 0.000 1.000 169 E CA 1.708 58.244 56.400 0.227 0.000 0.804 169 E CB -0.429 29.390 29.700 0.198 0.000 0.740 169 E HN 0.423 nan 8.360 nan 0.000 0.454 170 E N 0.669 120.963 120.200 0.157 0.000 2.160 170 E HA -0.224 4.125 4.350 -0.001 0.000 0.195 170 E C 2.100 178.750 176.600 0.084 0.000 0.991 170 E CA 0.829 57.284 56.400 0.092 0.000 0.810 170 E CB 0.134 29.855 29.700 0.036 0.000 0.742 170 E HN 0.118 nan 8.360 nan 0.000 0.466 171 R N 0.036 120.621 120.500 0.140 0.000 2.062 171 R HA -0.105 4.234 4.340 -0.001 0.000 0.231 171 R C 2.428 178.859 176.300 0.219 0.000 1.136 171 R CA 1.350 57.543 56.100 0.155 0.000 0.948 171 R CB -0.203 30.251 30.300 0.258 0.000 0.845 171 R HN 0.259 nan 8.270 nan 0.000 0.430 172 I N 1.231 121.953 120.570 0.254 0.000 2.194 172 I HA -0.322 3.847 4.170 -0.001 0.000 0.246 172 I C 2.459 178.714 176.117 0.230 0.000 1.093 172 I CA 1.473 62.918 61.300 0.242 0.000 1.355 172 I CB -1.472 36.618 38.000 0.150 0.000 1.046 172 I HN 0.299 nan 8.210 nan 0.000 0.413 173 Q N 1.257 121.173 119.800 0.193 0.000 2.077 173 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 173 Q C 2.034 178.002 176.000 -0.054 0.000 0.989 173 Q CA 1.991 57.881 55.803 0.145 0.000 0.853 173 Q CB -0.280 28.526 28.738 0.113 0.000 0.907 173 Q HN 0.672 nan 8.270 nan 0.000 0.418 174 N N -1.047 117.610 118.700 -0.070 0.000 2.058 174 N HA -0.178 4.561 4.740 -0.001 0.000 0.191 174 N C 1.662 177.062 175.510 -0.182 0.000 1.037 174 N CA 1.117 54.047 53.050 -0.201 0.000 0.848 174 N CB -0.269 38.069 38.487 -0.250 0.000 1.021 174 N HN 0.296 nan 8.380 nan 0.000 0.422 175 W N 1.157 122.370 121.300 -0.144 0.000 2.335 175 W HA -0.174 4.485 4.660 -0.001 0.000 0.311 175 W C 2.453 178.762 176.519 -0.350 0.000 1.213 175 W CA 1.085 58.280 57.345 -0.249 0.000 1.274 175 W CB -0.501 28.883 29.460 -0.126 0.000 1.148 175 W HN 0.295 nan 8.180 nan 0.000 0.498 176 H N 0.568 119.667 119.070 0.048 0.000 2.357 176 H HA -0.241 4.314 4.556 -0.001 0.000 0.296 176 H C 1.797 177.095 175.328 -0.050 0.000 1.108 176 H CA 1.995 58.077 56.048 0.057 0.000 1.273 176 H CB -0.022 29.792 29.762 0.088 0.000 1.367 176 H HN 0.269 nan 8.280 nan 0.000 0.498 177 E N 0.131 120.161 120.200 -0.283 0.000 2.153 177 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 177 E C 2.046 178.542 176.600 -0.174 0.000 0.988 177 E CA 1.118 57.308 56.400 -0.350 0.000 0.811 177 E CB -0.001 29.423 29.700 -0.460 0.000 0.746 177 E HN 0.690 nan 8.360 nan 0.000 0.466 178 E N 0.033 120.111 120.200 -0.204 0.000 2.216 178 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 178 E C 1.326 177.888 176.600 -0.063 0.000 0.988 178 E CA 0.370 56.681 56.400 -0.149 0.000 0.834 178 E CB 0.114 29.721 29.700 -0.155 0.000 0.772 178 E HN 0.353 nan 8.360 nan 0.000 0.479 179 H N 1.522 120.653 119.070 0.102 0.000 2.562 179 H HA 0.001 4.556 4.556 -0.001 0.000 0.274 179 H C 0.440 175.844 175.328 0.128 0.000 1.038 179 H CA 0.286 56.405 56.048 0.118 0.000 1.161 179 H CB -0.801 29.021 29.762 0.101 0.000 1.318 179 H HN 0.202 nan 8.280 nan 0.000 0.617 180 R N 0.177 120.781 120.500 0.172 0.000 2.740 180 R HA 0.069 4.408 4.340 -0.001 0.000 0.263 180 R C 0.807 177.190 176.300 0.138 0.000 0.997 180 R CA 0.714 56.897 56.100 0.138 0.000 1.108 180 R CB -0.008 30.344 30.300 0.088 0.000 0.969 180 R HN 0.200 nan 8.270 nan 0.000 0.431 181 G N 1.774 110.646 108.800 0.121 0.000 2.341 181 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.292 181 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.292 181 G C -0.141 174.825 174.900 0.109 0.000 1.021 181 G CA 0.765 45.926 45.100 0.101 0.000 0.905 181 G HN 0.700 nan 8.290 nan 0.000 0.508 182 M N 0.561 120.241 119.600 0.133 0.000 2.046 182 M HA 0.606 5.085 4.480 -0.001 0.000 0.309 182 M C 0.551 176.910 176.300 0.098 0.000 0.935 182 M CA -0.916 54.460 55.300 0.126 0.000 0.915 182 M CB 0.555 33.264 32.600 0.181 0.000 1.474 182 M HN 0.128 nan 8.290 nan 0.000 0.415 183 L N 3.421 124.681 121.223 0.063 0.000 2.473 183 L HA 0.073 4.412 4.340 -0.001 0.000 0.280 183 L C 1.652 178.528 176.870 0.011 0.000 1.266 183 L CA 0.285 55.147 54.840 0.037 0.000 0.824 183 L CB 0.139 42.210 42.059 0.020 0.000 1.091 183 L HN 0.755 nan 8.230 nan 0.000 0.534 184 R N -0.308 120.181 120.500 -0.017 0.000 2.189 184 R HA -0.098 4.241 4.340 -0.001 0.000 0.218 184 R C 1.389 177.611 176.300 -0.130 0.000 1.074 184 R CA 1.012 57.067 56.100 -0.076 0.000 0.991 184 R CB -0.056 30.192 30.300 -0.086 0.000 0.883 184 R HN 0.627 nan 8.270 nan 0.000 0.457 185 E N 1.435 121.585 120.200 -0.084 0.000 2.051 185 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 185 E C 1.466 178.009 176.600 -0.094 0.000 0.991 185 E CA 1.796 58.143 56.400 -0.088 0.000 0.799 185 E CB -0.152 29.522 29.700 -0.043 0.000 0.748 185 E HN 0.455 nan 8.360 nan 0.000 0.449 186 D N -0.497 119.866 120.400 -0.062 0.000 2.149 186 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 186 D C 1.928 178.173 176.300 -0.091 0.000 0.972 186 D CA 0.860 54.826 54.000 -0.057 0.000 0.835 186 D CB -0.338 40.456 40.800 -0.011 0.000 0.966 186 D HN 0.032 nan 8.370 nan 0.000 0.476 187 S N 0.091 115.748 115.700 -0.072 0.000 2.370 187 S HA -0.119 4.350 4.470 -0.001 0.000 0.226 187 S C 2.017 176.512 174.600 -0.175 0.000 1.033 187 S CA 0.910 59.077 58.200 -0.054 0.000 1.011 187 S CB -0.086 63.106 63.200 -0.013 0.000 0.852 187 S HN 0.136 nan 8.310 nan 0.000 0.457 188 M N 0.004 119.408 119.600 -0.328 0.000 2.099 188 M HA -0.046 4.433 4.480 -0.001 0.000 0.262 188 M C 2.266 178.488 176.300 -0.130 0.000 1.067 188 M CA 1.211 56.180 55.300 -0.550 0.000 1.124 188 M CB -0.318 31.801 32.600 -0.801 0.000 1.353 188 M HN 0.341 nan 8.290 nan 0.000 0.410 189 M N -0.173 119.360 119.600 -0.113 0.000 2.117 189 M HA -0.185 4.295 4.480 -0.001 0.000 0.262 189 M C 1.910 178.152 176.300 -0.098 0.000 1.065 189 M CA 1.692 56.961 55.300 -0.053 0.000 1.114 189 M CB -1.272 31.290 32.600 -0.064 0.000 1.361 189 M HN 0.136 nan 8.290 nan 0.000 0.408 190 E N -0.415 119.656 120.200 -0.215 0.000 2.160 190 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 190 E C 1.832 178.131 176.600 -0.502 0.000 0.991 190 E CA 1.263 57.402 56.400 -0.435 0.000 0.810 190 E CB -0.437 28.838 29.700 -0.709 0.000 0.742 190 E HN 0.505 nan 8.360 nan 0.000 0.466 191 Y N 0.297 120.351 120.300 -0.410 0.000 2.089 191 Y HA -0.193 4.357 4.550 -0.001 0.000 0.282 191 Y C 1.941 177.791 175.900 -0.083 0.000 1.139 191 Y CA 1.928 59.930 58.100 -0.164 0.000 1.123 191 Y CB -0.308 38.289 38.460 0.228 0.000 0.980 191 Y HN 0.019 nan 8.280 nan 0.000 0.493 192 L N 0.153 121.501 121.223 0.208 0.000 2.042 192 L HA -0.285 4.055 4.340 -0.001 0.000 0.210 192 L C 2.489 179.289 176.870 -0.118 0.000 1.076 192 L CA 1.771 56.675 54.840 0.107 0.000 0.749 192 L CB -0.611 41.570 42.059 0.203 0.000 0.893 192 L HN 0.187 nan 8.230 nan 0.000 0.432 193 K N -0.111 120.206 120.400 -0.138 0.000 2.044 193 K HA -0.223 4.097 4.320 -0.001 0.000 0.210 193 K C 2.034 178.497 176.600 -0.228 0.000 1.049 193 K CA 1.416 57.599 56.287 -0.173 0.000 0.927 193 K CB -0.181 32.222 32.500 -0.160 0.000 0.713 193 K HN 0.181 nan 8.250 nan 0.000 0.443 194 I N 1.005 121.411 120.570 -0.273 0.000 2.090 194 I HA -0.233 3.936 4.170 -0.001 0.000 0.236 194 I C 2.572 178.497 176.117 -0.320 0.000 1.064 194 I CA 1.494 62.623 61.300 -0.285 0.000 1.324 194 I CB -1.678 36.123 38.000 -0.332 0.000 1.044 194 I HN 0.121 nan 8.210 nan 0.000 0.399 195 A N 1.192 123.780 122.820 -0.387 0.000 1.948 195 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 195 A C 2.240 179.510 177.584 -0.522 0.000 1.177 195 A CA 2.098 53.915 52.037 -0.367 0.000 0.636 195 A CB -1.031 17.802 19.000 -0.278 0.000 0.815 195 A HN 0.735 nan 8.150 nan 0.000 0.449 196 Q N -0.965 118.372 119.800 -0.772 0.000 2.439 196 Q HA -0.159 4.180 4.340 -0.001 0.000 0.211 196 Q C 0.074 175.704 176.000 -0.616 0.000 0.978 196 Q CA 1.452 56.441 55.803 -1.357 0.000 0.897 196 Q CB -0.301 27.871 28.738 -0.943 0.000 0.956 196 Q HN 0.534 nan 8.270 nan 0.000 0.483 197 D N 0.768 120.958 120.400 -0.351 0.000 2.328 197 D HA 0.173 4.812 4.640 -0.001 0.000 0.221 197 D C 0.035 176.262 176.300 -0.122 0.000 1.072 197 D CA 0.073 53.965 54.000 -0.181 0.000 0.850 197 D CB 0.242 40.957 40.800 -0.142 0.000 0.922 197 D HN 0.274 nan 8.370 nan 0.000 0.516 198 L N 0.951 122.093 121.223 -0.135 0.000 2.397 198 L HA 0.054 4.393 4.340 -0.001 0.000 0.271 198 L C 1.626 178.512 176.870 0.027 0.000 1.148 198 L CA -0.382 54.422 54.840 -0.059 0.000 0.825 198 L CB 0.990 43.008 42.059 -0.069 0.000 1.117 198 L HN -0.253 nan 8.230 nan 0.000 0.456 199 E N 1.750 121.980 120.200 0.049 0.000 2.130 199 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 199 E C 1.596 178.267 176.600 0.119 0.000 0.998 199 E CA 1.805 58.263 56.400 0.095 0.000 0.806 199 E CB -0.059 29.718 29.700 0.128 0.000 0.738 199 E HN 0.577 nan 8.360 nan 0.000 0.459 200 M N -0.871 118.787 119.600 0.097 0.000 2.510 200 M HA 0.084 4.564 4.480 -0.001 0.000 0.256 200 M C 0.388 176.710 176.300 0.036 0.000 1.132 200 M CA -0.169 55.181 55.300 0.083 0.000 1.105 200 M CB 0.070 32.665 32.600 -0.008 0.000 1.375 200 M HN 0.044 nan 8.290 nan 0.000 0.477 201 Y N 2.208 122.440 120.300 -0.114 0.000 2.986 201 Y HA 0.047 4.596 4.550 -0.001 0.000 0.342 201 Y C 1.376 177.094 175.900 -0.304 0.000 1.275 201 Y CA 1.403 59.370 58.100 -0.222 0.000 1.527 201 Y CB 0.320 38.680 38.460 -0.167 0.000 1.296 201 Y HN 0.529 nan 8.280 nan 0.000 0.628 202 G N 3.265 111.264 108.800 -1.335 0.000 2.244 202 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.274 202 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.274 202 G C -0.465 174.200 174.900 -0.392 0.000 1.002 202 G CA 0.489 44.886 45.100 -1.173 0.000 0.740 202 G HN 0.720 nan 8.290 nan 0.000 0.516 203 V N 0.002 119.773 119.914 -0.238 0.000 2.435 203 V HA 0.412 4.532 4.120 -0.001 0.000 0.290 203 V C 0.161 176.226 176.094 -0.048 0.000 1.030 203 V CA -0.941 61.287 62.300 -0.121 0.000 0.881 203 V CB 1.753 33.465 31.823 -0.186 0.000 0.983 203 V HN 0.338 nan 8.190 nan 0.000 0.445 204 N N 3.618 122.301 118.700 -0.027 0.000 2.426 204 N HA 0.467 5.206 4.740 -0.001 0.000 0.257 204 N C -1.294 174.202 175.510 -0.023 0.000 1.002 204 N CA -0.396 52.682 53.050 0.047 0.000 0.942 204 N CB 0.703 39.324 38.487 0.224 0.000 1.112 204 N HN 0.546 nan 8.380 nan 0.000 0.499 205 Y N 1.804 121.966 120.300 -0.230 0.000 2.310 205 Y HA 0.492 5.041 4.550 -0.001 0.000 0.326 205 Y C -0.337 175.452 175.900 -0.185 0.000 1.151 205 Y CA -0.372 57.633 58.100 -0.159 0.000 1.195 205 Y CB 0.647 38.844 38.460 -0.438 0.000 1.210 205 Y HN 0.357 nan 8.280 nan 0.000 0.483 206 F N 0.271 120.406 119.950 0.308 0.000 2.576 206 F HA 0.364 4.890 4.527 -0.001 0.000 0.313 206 F C -0.274 175.642 175.800 0.194 0.000 1.078 206 F CA -1.312 56.810 58.000 0.203 0.000 0.921 206 F CB 1.849 40.837 39.000 -0.020 0.000 1.232 206 F HN 0.308 nan 8.300 nan 0.000 0.459 207 E N 3.333 123.658 120.200 0.209 0.000 2.194 207 E HA 0.627 4.976 4.350 -0.001 0.000 0.284 207 E C -0.744 175.825 176.600 -0.051 0.000 1.035 207 E CA -0.080 56.250 56.400 -0.117 0.000 0.836 207 E CB 0.680 30.327 29.700 -0.089 0.000 1.070 207 E HN 0.534 nan 8.360 nan 0.000 0.401 208 I N -0.476 120.021 120.570 -0.123 0.000 3.493 208 I HA 0.625 4.795 4.170 -0.001 0.000 0.315 208 I C -1.188 174.941 176.117 0.021 0.000 1.202 208 I CA -1.196 60.084 61.300 -0.032 0.000 0.943 208 I CB 2.016 39.923 38.000 -0.154 0.000 1.349 208 I HN 0.193 nan 8.210 nan 0.000 0.480 209 K N 0.980 121.465 120.400 0.142 0.000 2.533 209 K HA 0.357 4.677 4.320 -0.001 0.000 0.272 209 K C -0.759 176.004 176.600 0.272 0.000 0.985 209 K CA -0.853 55.535 56.287 0.167 0.000 0.876 209 K CB 1.936 34.520 32.500 0.139 0.000 1.452 209 K HN 0.793 nan 8.250 nan 0.000 0.439 210 N N 1.100 119.937 118.700 0.228 0.000 2.370 210 N HA -0.003 4.736 4.740 -0.001 0.000 0.265 210 N C 0.788 176.490 175.510 0.320 0.000 1.338 210 N CA 0.445 53.631 53.050 0.226 0.000 0.913 210 N CB -0.030 38.561 38.487 0.175 0.000 1.094 210 N HN 0.463 nan 8.380 nan 0.000 0.438 211 K N -0.463 120.067 120.400 0.216 0.000 2.399 211 K HA 0.257 4.577 4.320 -0.001 0.000 0.196 211 K C 1.681 178.312 176.600 0.052 0.000 1.103 211 K CA 0.324 56.737 56.287 0.210 0.000 0.986 211 K CB 0.276 32.888 32.500 0.187 0.000 0.952 211 K HN 0.285 nan 8.250 nan 0.000 0.541 212 K N -0.512 119.927 120.400 0.064 0.000 1.965 212 K HA 0.074 4.393 4.320 -0.001 0.000 0.214 212 K C 0.736 177.343 176.600 0.013 0.000 1.042 212 K CA 1.650 57.956 56.287 0.032 0.000 0.950 212 K CB -0.088 32.439 32.500 0.045 0.000 0.733 212 K HN 0.313 nan 8.250 nan 0.000 0.441 213 G N 0.739 109.560 108.800 0.036 0.000 3.771 213 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.221 213 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.221 213 G C -0.334 174.581 174.900 0.024 0.000 0.897 213 G CA -0.518 44.594 45.100 0.020 0.000 1.034 213 G HN 0.175 nan 8.290 nan 0.000 0.720 214 T N 1.890 116.472 114.554 0.047 0.000 2.884 214 T HA 0.410 4.759 4.350 -0.001 0.000 0.298 214 T C 0.337 175.062 174.700 0.041 0.000 0.998 214 T CA -0.091 62.032 62.100 0.038 0.000 1.124 214 T CB 1.678 70.584 68.868 0.064 0.000 0.931 214 T HN 0.322 nan 8.240 nan 0.000 0.531 215 E N 2.029 122.225 120.200 -0.007 0.000 2.392 215 E HA 0.403 4.752 4.350 -0.001 0.000 0.264 215 E C -0.406 176.232 176.600 0.063 0.000 1.024 215 E CA -0.047 56.347 56.400 -0.009 0.000 0.903 215 E CB 0.519 30.141 29.700 -0.130 0.000 0.963 215 E HN 0.416 nan 8.360 nan 0.000 0.432 216 L N 1.595 122.811 121.223 -0.012 0.000 2.568 216 L HA 0.472 4.811 4.340 -0.001 0.000 0.257 216 L C -1.391 175.389 176.870 -0.149 0.000 1.024 216 L CA -1.017 53.830 54.840 0.011 0.000 0.854 216 L CB 1.560 43.699 42.059 0.133 0.000 1.460 216 L HN 0.567 nan 8.230 nan 0.000 0.409 217 W N 2.396 123.751 121.300 0.092 0.000 2.532 217 W HA 0.556 5.215 4.660 -0.002 0.000 0.321 217 W C -0.648 175.899 176.519 0.047 0.000 1.037 217 W CA -0.484 56.889 57.345 0.047 0.000 1.220 217 W CB 1.653 31.131 29.460 0.030 0.000 1.361 217 W HN 0.025 nan 8.180 nan 0.000 0.468 218 L N 4.347 125.674 121.223 0.174 0.000 2.287 218 L HA 0.764 5.103 4.340 -0.001 0.000 0.287 218 L C -0.073 176.854 176.870 0.094 0.000 1.022 218 L CA 0.051 54.883 54.840 -0.013 0.000 0.814 218 L CB 0.579 42.331 42.059 -0.512 0.000 1.217 218 L HN 0.584 nan 8.230 nan 0.000 0.420 219 G N 4.472 113.318 108.800 0.078 0.000 2.416 219 G HA2 0.570 4.529 3.960 -0.001 0.000 0.329 219 G HA3 0.570 4.529 3.960 -0.001 0.000 0.329 219 G C -1.386 173.523 174.900 0.014 0.000 1.173 219 G CA -0.352 44.708 45.100 -0.068 0.000 0.929 219 G HN 0.434 nan 8.290 nan 0.000 0.475 220 V N 3.200 123.151 119.914 0.061 0.000 2.407 220 V HA 0.419 4.538 4.120 -0.001 0.000 0.291 220 V C -0.714 175.441 176.094 0.101 0.000 1.018 220 V CA -0.643 61.719 62.300 0.103 0.000 0.842 220 V CB 1.119 33.069 31.823 0.212 0.000 0.996 220 V HN 1.004 nan 8.190 nan 0.000 0.426 221 D N 4.451 124.877 120.400 0.043 0.000 2.712 221 D HA 0.569 5.208 4.640 -0.001 0.000 0.252 221 D C 1.093 177.502 176.300 0.181 0.000 1.123 221 D CA -0.022 54.029 54.000 0.084 0.000 1.109 221 D CB 1.476 42.281 40.800 0.009 0.000 1.313 221 D HN 0.358 nan 8.370 nan 0.000 0.629 222 A N -0.796 122.158 122.820 0.222 0.000 2.015 222 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 222 A C 1.725 179.475 177.584 0.277 0.000 1.163 222 A CA 0.967 53.208 52.037 0.340 0.000 0.646 222 A CB -0.590 18.620 19.000 0.349 0.000 0.806 222 A HN 0.422 nan 8.150 nan 0.000 0.448 223 L N -2.230 118.951 121.223 -0.071 0.000 2.616 223 L HA 0.344 4.683 4.340 -0.001 0.000 0.229 223 L C 1.202 177.279 176.870 -1.322 0.000 1.110 223 L CA 1.291 55.873 54.840 -0.429 0.000 0.884 223 L CB -1.304 40.629 42.059 -0.210 0.000 1.115 223 L HN 0.550 nan 8.230 nan 0.000 0.481 224 G N -0.724 107.149 108.800 -1.545 0.000 2.334 224 G HA2 0.158 4.117 3.960 -0.001 0.000 0.249 224 G HA3 0.158 4.117 3.960 -0.001 0.000 0.249 224 G C -1.627 172.719 174.900 -0.924 0.000 1.327 224 G CA -0.787 43.021 45.100 -2.153 0.000 0.979 224 G HN -0.108 nan 8.290 nan 0.000 0.471 225 L N 1.052 121.981 121.223 -0.490 0.000 2.365 225 L HA 0.778 5.117 4.340 -0.001 0.000 0.267 225 L C 0.164 177.008 176.870 -0.043 0.000 1.033 225 L CA -0.808 53.967 54.840 -0.109 0.000 0.802 225 L CB 1.609 43.729 42.059 0.102 0.000 1.267 225 L HN 0.631 nan 8.230 nan 0.000 0.457 226 N N 0.827 119.537 118.700 0.017 0.000 2.452 226 N HA 0.375 5.115 4.740 -0.001 0.000 0.277 226 N C -1.786 173.700 175.510 -0.040 0.000 1.078 226 N CA -0.417 52.556 53.050 -0.127 0.000 0.947 226 N CB 2.338 40.669 38.487 -0.261 0.000 1.655 226 N HN 0.232 nan 8.380 nan 0.000 0.490 227 I N 3.096 123.578 120.570 -0.148 0.000 2.339 227 I HA 0.356 4.526 4.170 -0.001 0.000 0.290 227 I C -0.471 175.616 176.117 -0.051 0.000 0.994 227 I CA -0.320 60.985 61.300 0.008 0.000 1.191 227 I CB 0.031 38.018 38.000 -0.022 0.000 1.343 227 I HN 0.371 nan 8.210 nan 0.000 0.458 228 Y N 3.619 123.975 120.300 0.093 0.000 2.496 228 Y HA 0.383 4.933 4.550 -0.001 0.000 0.331 228 Y C 0.739 176.762 175.900 0.205 0.000 1.140 228 Y CA -0.966 57.214 58.100 0.134 0.000 1.166 228 Y CB 1.023 39.585 38.460 0.170 0.000 1.249 228 Y HN 0.450 nan 8.280 nan 0.000 0.479 229 E N 1.261 121.668 120.200 0.345 0.000 2.313 229 E HA 0.003 4.352 4.350 -0.001 0.000 0.276 229 E C 0.650 177.489 176.600 0.397 0.000 1.031 229 E CA -0.257 56.316 56.400 0.288 0.000 0.857 229 E CB 0.581 30.398 29.700 0.195 0.000 1.040 229 E HN 0.685 nan 8.360 nan 0.000 0.408 230 H N 3.635 122.861 119.070 0.260 0.000 2.466 230 H HA -0.184 4.371 4.556 -0.001 0.000 0.297 230 H C 0.357 175.900 175.328 0.358 0.000 1.113 230 H CA 1.612 57.824 56.048 0.272 0.000 1.273 230 H CB 0.485 30.259 29.762 0.020 0.000 1.371 230 H HN 0.548 nan 8.280 nan 0.000 0.528 231 D N -0.336 120.283 120.400 0.365 0.000 2.349 231 D HA -0.009 4.630 4.640 -0.001 0.000 0.214 231 D C -0.063 176.323 176.300 0.143 0.000 1.063 231 D CA 0.226 54.374 54.000 0.248 0.000 0.847 231 D CB 0.370 41.274 40.800 0.174 0.000 0.933 231 D HN 0.256 nan 8.370 nan 0.000 0.513 232 D N 0.725 121.229 120.400 0.173 0.000 2.404 232 D HA 0.128 4.767 4.640 -0.001 0.000 0.267 232 D C 0.546 176.940 176.300 0.157 0.000 1.194 232 D CA -0.353 53.720 54.000 0.123 0.000 0.910 232 D CB 0.649 41.531 40.800 0.136 0.000 1.090 232 D HN -0.249 nan 8.370 nan 0.000 0.511 233 K N 1.820 122.189 120.400 -0.052 0.000 2.487 233 K HA 0.041 4.360 4.320 -0.001 0.000 0.192 233 K C 1.131 177.711 176.600 -0.033 0.000 1.027 233 K CA 0.125 56.262 56.287 -0.250 0.000 1.054 233 K CB 0.733 32.834 32.500 -0.666 0.000 0.824 233 K HN 0.270 nan 8.250 nan 0.000 0.510 234 L N 0.317 121.604 121.223 0.106 0.000 2.130 234 L HA 0.022 4.361 4.340 -0.001 0.000 0.200 234 L C 0.761 177.796 176.870 0.275 0.000 1.075 234 L CA 1.469 56.412 54.840 0.172 0.000 0.768 234 L CB -0.247 41.863 42.059 0.085 0.000 0.933 234 L HN -0.123 nan 8.230 nan 0.000 0.451 235 T N 1.730 116.407 114.554 0.205 0.000 2.744 235 T HA 0.353 4.702 4.350 -0.001 0.000 0.291 235 T C -2.441 172.223 174.700 -0.060 0.000 0.957 235 T CA -1.165 60.982 62.100 0.079 0.000 1.002 235 T CB 1.359 70.246 68.868 0.031 0.000 0.919 235 T HN -0.118 nan 8.240 nan 0.000 0.468 236 P HA 0.262 nan 4.420 nan 0.000 0.276 236 P C 0.502 177.587 177.300 -0.359 0.000 1.235 236 P CA -0.495 62.175 63.100 -0.717 0.000 0.772 236 P CB 0.860 32.130 31.700 -0.717 0.000 0.871 237 K N 2.942 123.169 120.400 -0.289 0.000 2.361 237 K HA 0.160 4.479 4.320 -0.001 0.000 0.196 237 K C -0.046 176.419 176.600 -0.224 0.000 1.039 237 K CA 0.689 56.878 56.287 -0.163 0.000 1.001 237 K CB 0.143 32.610 32.500 -0.054 0.000 0.795 237 K HN 0.433 nan 8.250 nan 0.000 0.495 238 I N 0.500 120.862 120.570 -0.346 0.000 2.651 238 I HA 0.199 4.368 4.170 -0.001 0.000 0.287 238 I C -0.667 175.031 176.117 -0.699 0.000 1.244 238 I CA -1.037 59.962 61.300 -0.502 0.000 1.061 238 I CB 2.074 39.770 38.000 -0.508 0.000 1.286 238 I HN -0.037 nan 8.210 nan 0.000 0.434 239 G N 4.716 113.093 108.800 -0.704 0.000 2.371 239 G HA2 0.720 4.679 3.960 -0.001 0.000 0.326 239 G HA3 0.720 4.679 3.960 -0.001 0.000 0.326 239 G C -1.182 173.239 174.900 -0.798 0.000 1.127 239 G CA -0.241 44.485 45.100 -0.623 0.000 0.885 239 G HN 0.360 nan 8.290 nan 0.000 0.477 240 F N 2.056 121.881 119.950 -0.208 0.000 2.550 240 F HA 0.333 4.859 4.527 -0.001 0.000 0.348 240 F C -2.128 173.544 175.800 -0.214 0.000 1.219 240 F CA -2.080 55.825 58.000 -0.158 0.000 1.203 240 F CB 1.805 40.741 39.000 -0.107 0.000 1.436 240 F HN 0.184 nan 8.300 nan 0.000 0.541 241 P HA -0.061 nan 4.420 nan 0.000 0.269 241 P C 0.829 178.111 177.300 -0.031 0.000 1.217 241 P CA 0.228 63.225 63.100 -0.172 0.000 0.783 241 P CB 0.705 32.356 31.700 -0.081 0.000 0.898 242 W N 0.849 122.104 121.300 -0.074 0.000 2.321 242 W HA -0.221 4.438 4.660 -0.001 0.000 0.306 242 W C 2.356 178.919 176.519 0.074 0.000 1.217 242 W CA 1.274 58.600 57.345 -0.032 0.000 1.257 242 W CB -0.920 28.349 29.460 -0.320 0.000 1.145 242 W HN 0.344 nan 8.180 nan 0.000 0.509 243 S N -0.170 115.713 115.700 0.306 0.000 2.515 243 S HA -0.107 4.363 4.470 -0.001 0.000 0.231 243 S C 1.115 175.822 174.600 0.178 0.000 0.987 243 S CA 1.053 59.397 58.200 0.240 0.000 0.936 243 S CB -0.346 62.977 63.200 0.206 0.000 0.766 243 S HN 0.410 nan 8.310 nan 0.000 0.528 244 E N 0.300 120.601 120.200 0.169 0.000 2.474 244 E HA 0.316 4.665 4.350 -0.001 0.000 0.195 244 E C -0.109 176.594 176.600 0.172 0.000 1.039 244 E CA -0.031 56.456 56.400 0.146 0.000 0.881 244 E CB 0.283 30.056 29.700 0.122 0.000 0.970 244 E HN 0.566 nan 8.360 nan 0.000 0.486 245 I N 0.853 121.545 120.570 0.203 0.000 2.525 245 I HA 0.241 4.411 4.170 -0.001 0.000 0.301 245 I C 1.257 177.456 176.117 0.137 0.000 0.992 245 I CA -0.348 61.058 61.300 0.176 0.000 1.162 245 I CB 1.790 39.928 38.000 0.231 0.000 1.332 245 I HN -0.098 nan 8.210 nan 0.000 0.458 246 R N 3.728 124.273 120.500 0.074 0.000 2.225 246 R HA 0.173 4.512 4.340 -0.001 0.000 0.194 246 R C -0.444 175.854 176.300 -0.003 0.000 0.949 246 R CA 0.421 56.544 56.100 0.039 0.000 1.088 246 R CB 0.526 30.840 30.300 0.023 0.000 1.106 246 R HN 0.867 nan 8.270 nan 0.000 0.566 247 N N 0.911 119.599 118.700 -0.020 0.000 2.827 247 N HA 0.103 4.842 4.740 -0.001 0.000 0.248 247 N C -1.023 174.426 175.510 -0.102 0.000 1.074 247 N CA -0.730 52.282 53.050 -0.064 0.000 1.042 247 N CB 0.870 39.307 38.487 -0.084 0.000 1.684 247 N HN 0.204 nan 8.380 nan 0.000 0.542 248 I N -0.326 120.174 120.570 -0.117 0.000 2.412 248 I HA 0.859 5.029 4.170 -0.001 0.000 0.296 248 I C -0.055 175.895 176.117 -0.278 0.000 0.987 248 I CA -0.546 60.629 61.300 -0.210 0.000 1.180 248 I CB 1.849 39.834 38.000 -0.025 0.000 1.340 248 I HN 0.751 nan 8.210 nan 0.000 0.455 249 S N 5.165 120.565 115.700 -0.499 0.000 2.656 249 S HA 0.905 5.375 4.470 -0.001 0.000 0.273 249 S C -0.958 173.336 174.600 -0.509 0.000 1.168 249 S CA -0.677 57.260 58.200 -0.439 0.000 0.817 249 S CB 2.169 65.167 63.200 -0.338 0.000 1.146 249 S HN 1.233 nan 8.310 nan 0.000 0.475 250 F N -0.760 118.989 119.950 -0.335 0.000 2.725 250 F HA 0.630 5.156 4.527 -0.001 0.000 0.311 250 F C -1.217 174.534 175.800 -0.083 0.000 1.121 250 F CA -0.827 57.051 58.000 -0.203 0.000 0.978 250 F CB 0.515 39.528 39.000 0.021 0.000 1.274 250 F HN 0.785 nan 8.300 nan 0.000 0.440 251 N N 0.821 119.654 118.700 0.221 0.000 2.879 251 N HA 0.143 4.882 4.740 -0.001 0.000 0.329 251 N C 0.193 175.890 175.510 0.312 0.000 1.337 251 N CA -0.419 52.728 53.050 0.163 0.000 0.844 251 N CB 1.349 39.876 38.487 0.066 0.000 1.236 251 N HN 0.923 nan 8.380 nan 0.000 0.601 252 D N 0.716 121.237 120.400 0.201 0.000 2.269 252 D HA -0.188 4.451 4.640 -0.001 0.000 0.191 252 D C 0.530 176.931 176.300 0.168 0.000 1.007 252 D CA 1.989 56.098 54.000 0.183 0.000 0.855 252 D CB 0.189 41.061 40.800 0.119 0.000 0.979 252 D HN 0.380 nan 8.370 nan 0.000 0.452 253 K N -0.632 119.871 120.400 0.172 0.000 2.413 253 K HA 0.139 4.458 4.320 -0.001 0.000 0.204 253 K C 0.268 177.010 176.600 0.236 0.000 1.041 253 K CA -0.263 56.135 56.287 0.185 0.000 1.082 253 K CB 1.242 33.859 32.500 0.195 0.000 0.871 253 K HN -0.061 nan 8.250 nan 0.000 0.535 254 K N 0.994 121.504 120.400 0.183 0.000 2.185 254 K HA 0.280 4.600 4.320 -0.001 0.000 0.269 254 K C -1.490 175.074 176.600 -0.060 0.000 0.987 254 K CA -0.510 55.762 56.287 -0.025 0.000 0.865 254 K CB 0.694 33.207 32.500 0.022 0.000 1.090 254 K HN -0.176 nan 8.250 nan 0.000 0.450 255 F N 3.980 123.589 119.950 -0.569 0.000 2.540 255 F HA 0.494 5.021 4.527 -0.001 0.000 0.317 255 F C -1.305 174.065 175.800 -0.718 0.000 1.104 255 F CA -0.636 56.994 58.000 -0.616 0.000 0.913 255 F CB 1.574 39.971 39.000 -1.005 0.000 1.170 255 F HN 0.169 nan 8.300 nan 0.000 0.450 256 V N 6.527 125.986 119.914 -0.758 0.000 2.656 256 V HA 0.471 4.590 4.120 -0.001 0.000 0.307 256 V C -0.468 175.354 176.094 -0.453 0.000 1.051 256 V CA -0.776 61.221 62.300 -0.504 0.000 0.893 256 V CB 2.087 33.691 31.823 -0.365 0.000 0.999 256 V HN 0.569 nan 8.190 nan 0.000 0.426 257 I N 4.153 124.582 120.570 -0.236 0.000 2.464 257 I HA 0.382 4.552 4.170 -0.001 0.000 0.277 257 I C -0.053 175.976 176.117 -0.147 0.000 1.040 257 I CA -0.441 60.733 61.300 -0.210 0.000 1.153 257 I CB 1.119 38.901 38.000 -0.362 0.000 1.274 257 I HN 0.482 nan 8.210 nan 0.000 0.469 258 K N 7.270 127.603 120.400 -0.112 0.000 2.285 258 K HA 0.383 4.702 4.320 -0.001 0.000 0.286 258 K C -2.512 174.088 176.600 0.000 0.000 1.072 258 K CA -1.619 54.638 56.287 -0.050 0.000 0.913 258 K CB 0.848 33.311 32.500 -0.062 0.000 1.067 258 K HN 0.147 nan 8.250 nan 0.000 0.479 259 P HA 0.012 nan 4.420 nan 0.000 0.275 259 P C 0.766 178.108 177.300 0.069 0.000 1.228 259 P CA -0.442 62.714 63.100 0.094 0.000 0.786 259 P CB 0.577 32.357 31.700 0.133 0.000 0.927 260 I N 1.258 121.876 120.570 0.079 0.000 2.567 260 I HA -0.152 4.017 4.170 -0.001 0.000 0.257 260 I C 0.119 176.267 176.117 0.051 0.000 1.184 260 I CA 1.551 62.888 61.300 0.062 0.000 1.451 260 I CB -0.642 37.403 38.000 0.074 0.000 1.089 260 I HN 0.374 nan 8.210 nan 0.000 0.441 261 D N 1.243 121.678 120.400 0.058 0.000 2.365 261 D HA 0.055 4.694 4.640 -0.001 0.000 0.237 261 D C 1.167 177.492 176.300 0.043 0.000 1.190 261 D CA -0.028 54.001 54.000 0.048 0.000 0.867 261 D CB 0.708 41.539 40.800 0.052 0.000 1.050 261 D HN 0.065 nan 8.370 nan 0.000 0.491 262 K N 2.400 122.819 120.400 0.031 0.000 2.283 262 K HA -0.065 4.255 4.320 -0.001 0.000 0.202 262 K C 1.433 178.049 176.600 0.027 0.000 1.048 262 K CA 0.647 56.949 56.287 0.025 0.000 0.948 262 K CB 0.258 32.768 32.500 0.016 0.000 0.742 262 K HN 0.395 nan 8.250 nan 0.000 0.458 263 K N 0.651 121.068 120.400 0.029 0.000 2.365 263 K HA 0.014 4.334 4.320 -0.001 0.000 0.199 263 K C 0.753 177.374 176.600 0.036 0.000 1.045 263 K CA 0.167 56.471 56.287 0.028 0.000 0.962 263 K CB 0.159 32.674 32.500 0.025 0.000 0.759 263 K HN 0.074 nan 8.250 nan 0.000 0.469 264 A N 2.775 125.622 122.820 0.046 0.000 2.304 264 A HA 0.305 4.624 4.320 -0.001 0.000 0.271 264 A C -2.160 175.464 177.584 0.067 0.000 1.091 264 A CA -1.241 50.833 52.037 0.062 0.000 0.812 264 A CB 0.077 19.124 19.000 0.078 0.000 1.056 264 A HN -0.016 nan 8.150 nan 0.000 0.489 265 P HA 0.335 nan 4.420 nan 0.000 0.281 265 P C -1.155 176.205 177.300 0.100 0.000 1.281 265 P CA -0.468 62.681 63.100 0.082 0.000 0.811 265 P CB 0.778 32.534 31.700 0.093 0.000 1.154 266 D N -0.204 120.237 120.400 0.069 0.000 2.175 266 D HA 0.317 4.957 4.640 -0.001 0.000 0.248 266 D C -0.687 175.669 176.300 0.092 0.000 1.047 266 D CA 0.054 54.085 54.000 0.051 0.000 0.883 266 D CB 0.955 41.742 40.800 -0.021 0.000 1.180 266 D HN 0.210 nan 8.370 nan 0.000 0.438 267 F N 1.641 121.553 119.950 -0.064 0.000 2.425 267 F HA 0.473 5.000 4.527 -0.001 0.000 0.331 267 F C -0.704 175.014 175.800 -0.137 0.000 1.085 267 F CA -0.414 57.559 58.000 -0.043 0.000 1.028 267 F CB 1.157 40.133 39.000 -0.039 0.000 1.177 267 F HN 0.008 nan 8.300 nan 0.000 0.487 268 V N 6.633 125.945 119.914 -1.002 0.000 2.777 268 V HA 0.427 4.546 4.120 -0.001 0.000 0.306 268 V C -0.974 174.565 176.094 -0.925 0.000 1.112 268 V CA -0.775 61.034 62.300 -0.819 0.000 0.917 268 V CB 1.677 33.159 31.823 -0.568 0.000 1.018 268 V HN 0.682 nan 8.190 nan 0.000 0.426 269 F N 2.601 122.234 119.950 -0.529 0.000 2.640 269 F HA 0.893 5.419 4.527 -0.001 0.000 0.324 269 F C -1.556 173.993 175.800 -0.419 0.000 1.077 269 F CA -1.288 56.523 58.000 -0.316 0.000 0.965 269 F CB 1.663 40.690 39.000 0.044 0.000 1.351 269 F HN 0.340 nan 8.300 nan 0.000 0.487 270 Y N 1.071 121.603 120.300 0.387 0.000 2.393 270 Y HA 0.704 5.253 4.550 -0.001 0.000 0.341 270 Y C 0.033 176.100 175.900 0.279 0.000 0.988 270 Y CA -1.049 57.201 58.100 0.249 0.000 1.078 270 Y CB 2.102 40.626 38.460 0.106 0.000 1.203 270 Y HN 0.948 nan 8.280 nan 0.000 0.453 271 A N 4.782 127.810 122.820 0.347 0.000 2.312 271 A HA 0.505 4.824 4.320 -0.001 0.000 0.326 271 A C -1.793 175.875 177.584 0.141 0.000 1.172 271 A CA -1.766 50.390 52.037 0.199 0.000 0.821 271 A CB 0.759 19.828 19.000 0.115 0.000 1.166 271 A HN 0.577 nan 8.150 nan 0.000 0.493 272 P HA -0.131 nan 4.420 nan 0.000 0.215 272 P C 0.125 177.465 177.300 0.067 0.000 1.157 272 P CA 1.294 64.450 63.100 0.093 0.000 0.868 272 P CB 0.238 32.015 31.700 0.128 0.000 0.788 273 R N -1.531 118.979 120.500 0.017 0.000 2.744 273 R HA 0.284 4.623 4.340 -0.001 0.000 0.279 273 R C 0.889 177.164 176.300 -0.042 0.000 0.977 273 R CA -0.951 55.146 56.100 -0.005 0.000 0.906 273 R CB 1.331 31.616 30.300 -0.026 0.000 1.197 273 R HN -0.150 nan 8.270 nan 0.000 0.463 274 L N 3.628 124.844 121.223 -0.013 0.000 2.089 274 L HA -0.228 4.112 4.340 -0.001 0.000 0.213 274 L C 2.340 179.146 176.870 -0.107 0.000 1.079 274 L CA 1.984 56.805 54.840 -0.031 0.000 0.758 274 L CB -0.485 41.597 42.059 0.039 0.000 0.891 274 L HN 0.689 nan 8.230 nan 0.000 0.433 275 R N -0.822 119.626 120.500 -0.087 0.000 2.117 275 R HA -0.199 4.140 4.340 -0.001 0.000 0.243 275 R C 2.055 178.259 176.300 -0.160 0.000 1.143 275 R CA 2.146 58.185 56.100 -0.102 0.000 0.968 275 R CB -1.093 29.151 30.300 -0.092 0.000 0.863 275 R HN 0.402 nan 8.270 nan 0.000 0.444 276 I N 2.231 122.675 120.570 -0.208 0.000 2.252 276 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 276 I C 1.873 177.822 176.117 -0.279 0.000 1.102 276 I CA 1.236 62.428 61.300 -0.181 0.000 1.385 276 I CB -0.552 37.362 38.000 -0.144 0.000 1.064 276 I HN 0.185 nan 8.210 nan 0.000 0.414 277 N N 0.956 119.439 118.700 -0.362 0.000 2.166 277 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 277 N C 1.750 176.835 175.510 -0.709 0.000 1.019 277 N CA 1.148 53.854 53.050 -0.573 0.000 0.856 277 N CB -0.200 37.883 38.487 -0.673 0.000 0.993 277 N HN 0.436 nan 8.380 nan 0.000 0.426 278 K N 0.696 120.719 120.400 -0.628 0.000 2.097 278 K HA 0.002 4.321 4.320 -0.001 0.000 0.205 278 K C 2.080 178.657 176.600 -0.038 0.000 1.050 278 K CA 0.780 56.924 56.287 -0.239 0.000 0.938 278 K CB -0.011 32.482 32.500 -0.011 0.000 0.718 278 K HN 0.153 nan 8.250 nan 0.000 0.442 279 R N 0.644 121.104 120.500 -0.068 0.000 2.090 279 R HA 0.012 4.352 4.340 -0.001 0.000 0.228 279 R C 2.300 178.597 176.300 -0.006 0.000 1.110 279 R CA 0.931 57.062 56.100 0.051 0.000 0.973 279 R CB -0.224 30.157 30.300 0.135 0.000 0.869 279 R HN 0.153 nan 8.270 nan 0.000 0.440 280 I N 0.684 121.078 120.570 -0.293 0.000 2.202 280 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 280 I C 2.358 178.447 176.117 -0.046 0.000 1.091 280 I CA 1.074 62.089 61.300 -0.475 0.000 1.368 280 I CB -0.113 37.392 38.000 -0.825 0.000 1.058 280 I HN 0.166 nan 8.210 nan 0.000 0.410 281 L N 0.594 121.883 121.223 0.109 0.000 2.131 281 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 281 L C 2.629 179.629 176.870 0.217 0.000 1.092 281 L CA 1.607 56.621 54.840 0.290 0.000 0.759 281 L CB -0.328 42.001 42.059 0.449 0.000 0.903 281 L HN 0.206 nan 8.230 nan 0.000 0.435 282 A N -0.090 122.841 122.820 0.184 0.000 1.883 282 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 282 A C 2.205 179.930 177.584 0.235 0.000 1.186 282 A CA 2.028 54.181 52.037 0.193 0.000 0.624 282 A CB -0.904 18.211 19.000 0.192 0.000 0.822 282 A HN 0.494 nan 8.150 nan 0.000 0.444 283 L N -0.929 120.446 121.223 0.254 0.000 2.141 283 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 283 L C 2.625 179.726 176.870 0.384 0.000 1.094 283 L CA 0.907 55.947 54.840 0.333 0.000 0.763 283 L CB -0.513 41.736 42.059 0.316 0.000 0.908 283 L HN 0.512 nan 8.230 nan 0.000 0.437 284 C N -0.671 118.828 119.300 0.332 0.000 2.440 284 C HA -0.160 4.299 4.460 -0.001 0.000 0.278 284 C C 2.876 177.931 174.990 0.108 0.000 1.295 284 C CA 0.605 59.855 59.018 0.386 0.000 1.738 284 C CB -0.534 27.451 27.740 0.408 0.000 1.987 284 C HN 0.476 nan 8.230 nan 0.000 0.492 285 M N 0.759 120.414 119.600 0.091 0.000 2.067 285 M HA -0.059 4.420 4.480 -0.001 0.000 0.260 285 M C 2.461 178.755 176.300 -0.010 0.000 1.069 285 M CA 2.167 57.460 55.300 -0.012 0.000 1.117 285 M CB -1.121 31.492 32.600 0.021 0.000 1.334 285 M HN 0.598 nan 8.290 nan 0.000 0.407 286 G N 0.636 109.492 108.800 0.093 0.000 2.586 286 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.218 286 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.218 286 G C 1.083 175.882 174.900 -0.167 0.000 1.216 286 G CA 1.794 46.849 45.100 -0.075 0.000 0.786 286 G HN 0.444 nan 8.290 nan 0.000 0.583 287 N N -0.356 118.479 118.700 0.225 0.000 2.043 287 N HA -0.143 4.597 4.740 -0.001 0.000 0.193 287 N C 2.011 177.572 175.510 0.085 0.000 1.037 287 N CA 1.362 54.594 53.050 0.304 0.000 0.851 287 N CB -0.471 38.405 38.487 0.648 0.000 1.027 287 N HN 0.411 nan 8.380 nan 0.000 0.422 288 H N 0.901 119.761 119.070 -0.349 0.000 2.289 288 H HA -0.170 4.385 4.556 -0.001 0.000 0.296 288 H C 1.905 177.068 175.328 -0.275 0.000 1.091 288 H CA 1.983 57.586 56.048 -0.742 0.000 1.274 288 H CB -0.171 28.939 29.762 -1.086 0.000 1.364 288 H HN 0.176 nan 8.280 nan 0.000 0.490 289 E N 0.850 121.022 120.200 -0.046 0.000 2.055 289 E HA -0.195 4.154 4.350 -0.001 0.000 0.209 289 E C 2.732 179.259 176.600 -0.122 0.000 1.036 289 E CA 1.940 58.297 56.400 -0.073 0.000 0.849 289 E CB -0.820 28.794 29.700 -0.144 0.000 0.767 289 E HN 0.559 nan 8.360 nan 0.000 0.461 290 L N -0.446 120.685 121.223 -0.153 0.000 2.275 290 L HA -0.134 4.206 4.340 -0.001 0.000 0.215 290 L C 2.313 179.166 176.870 -0.029 0.000 1.119 290 L CA 1.023 55.782 54.840 -0.135 0.000 0.790 290 L CB -0.467 41.508 42.059 -0.140 0.000 0.919 290 L HN 0.274 nan 8.230 nan 0.000 0.443 291 Y N 0.254 120.470 120.300 -0.139 0.000 2.352 291 Y HA -0.184 4.366 4.550 -0.001 0.000 0.292 291 Y C 2.292 178.097 175.900 -0.158 0.000 1.136 291 Y CA 1.357 59.393 58.100 -0.107 0.000 1.227 291 Y CB -0.012 38.351 38.460 -0.162 0.000 0.991 291 Y HN 0.095 nan 8.280 nan 0.000 0.545 292 M N -0.941 118.534 119.600 -0.209 0.000 2.412 292 M HA -0.012 4.468 4.480 -0.001 0.000 0.263 292 M C 2.318 178.493 176.300 -0.208 0.000 1.122 292 M CA 1.060 56.209 55.300 -0.252 0.000 1.179 292 M CB -0.291 32.225 32.600 -0.139 0.000 1.335 292 M HN -0.017 nan 8.290 nan 0.000 0.465 293 R N 1.677 122.069 120.500 -0.181 0.000 2.261 293 R HA -0.159 4.180 4.340 -0.001 0.000 0.236 293 R C 1.644 177.826 176.300 -0.197 0.000 1.141 293 R CA 1.345 57.325 56.100 -0.199 0.000 1.001 293 R CB -0.100 30.050 30.300 -0.251 0.000 0.866 293 R HN 0.385 nan 8.270 nan 0.000 0.468 294 R N -0.878 119.513 120.500 -0.181 0.000 2.586 294 R HA 0.168 4.508 4.340 -0.001 0.000 0.306 294 R C 0.350 176.552 176.300 -0.163 0.000 1.079 294 R CA -0.103 55.911 56.100 -0.144 0.000 1.083 294 R CB 0.431 30.688 30.300 -0.072 0.000 1.306 294 R HN 0.018 nan 8.270 nan 0.000 0.567 295 R N 0.299 120.684 120.500 -0.192 0.000 2.544 295 R HA 0.243 4.582 4.340 -0.001 0.000 0.426 295 R C -0.782 175.434 176.300 -0.140 0.000 0.943 295 R CA -0.162 55.826 56.100 -0.186 0.000 1.162 295 R CB 0.921 31.052 30.300 -0.282 0.000 1.588 295 R HN 0.094 nan 8.270 nan 0.000 0.563 296 K N 0.694 121.016 120.400 -0.129 0.000 2.400 296 K HA 0.487 4.806 4.320 -0.001 0.000 0.246 296 K C -2.663 173.879 176.600 -0.096 0.000 0.995 296 K CA -1.961 54.263 56.287 -0.105 0.000 0.840 296 K CB 1.222 33.656 32.500 -0.110 0.000 1.293 296 K HN -0.239 nan 8.250 nan 0.000 0.445 297 P HA -0.025 nan 4.420 nan 0.000 0.269 297 P C -0.980 176.269 177.300 -0.085 0.000 1.217 297 P CA -0.030 63.028 63.100 -0.070 0.000 0.783 297 P CB 0.329 31.995 31.700 -0.057 0.000 0.898 298 D N 0.441 120.797 120.400 -0.073 0.000 2.425 298 D HA 0.069 4.708 4.640 -0.001 0.000 0.247 298 D C 0.121 176.370 176.300 -0.084 0.000 1.147 298 D CA 0.474 54.425 54.000 -0.083 0.000 0.879 298 D CB 0.097 40.865 40.800 -0.053 0.000 1.179 298 D HN 0.203 nan 8.370 nan 0.000 0.456 299 T N 2.755 117.239 114.554 -0.116 0.000 2.903 299 T HA 0.053 4.403 4.350 -0.001 0.000 0.314 299 T C 2.121 176.786 174.700 -0.059 0.000 1.078 299 T CA -0.310 61.729 62.100 -0.101 0.000 1.114 299 T CB 0.492 69.274 68.868 -0.143 0.000 0.987 299 T HN 0.263 nan 8.240 nan 0.000 0.548 300 I N 0.968 121.514 120.570 -0.040 0.000 2.163 300 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 300 I C 2.706 178.822 176.117 -0.002 0.000 1.085 300 I CA 1.528 62.818 61.300 -0.018 0.000 1.347 300 I CB -0.397 37.595 38.000 -0.012 0.000 1.044 300 I HN 0.813 nan 8.210 nan 0.000 0.408 301 E N 1.198 121.400 120.200 0.003 0.000 2.070 301 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 301 E C 2.250 178.884 176.600 0.057 0.000 1.004 301 E CA 2.177 58.600 56.400 0.038 0.000 0.805 301 E CB 0.033 29.768 29.700 0.059 0.000 0.744 301 E HN 0.305 nan 8.360 nan 0.000 0.451 302 V N 1.434 121.364 119.914 0.026 0.000 2.407 302 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 302 V C 2.539 178.658 176.094 0.042 0.000 1.055 302 V CA 1.780 64.106 62.300 0.044 0.000 1.049 302 V CB -0.628 31.163 31.823 -0.052 0.000 0.662 302 V HN 0.324 nan 8.190 nan 0.000 0.455 303 Q N 0.154 119.963 119.800 0.015 0.000 2.020 303 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 303 Q C 2.317 178.334 176.000 0.027 0.000 0.982 303 Q CA 1.839 57.651 55.803 0.014 0.000 0.838 303 Q CB -0.405 28.334 28.738 0.001 0.000 0.899 303 Q HN 0.722 nan 8.270 nan 0.000 0.423 304 Q N -0.490 119.328 119.800 0.030 0.000 2.364 304 Q HA -0.019 4.320 4.340 -0.001 0.000 0.207 304 Q C 2.079 178.107 176.000 0.046 0.000 0.970 304 Q CA 0.589 56.412 55.803 0.033 0.000 0.888 304 Q CB -0.010 28.746 28.738 0.030 0.000 0.951 304 Q HN 0.388 nan 8.270 nan 0.000 0.469 305 M N 0.512 120.151 119.600 0.065 0.000 2.073 305 M HA -0.149 4.331 4.480 -0.001 0.000 0.259 305 M C 1.925 178.268 176.300 0.072 0.000 1.079 305 M CA 1.585 56.935 55.300 0.084 0.000 1.131 305 M CB -0.206 32.473 32.600 0.132 0.000 1.316 305 M HN 0.032 nan 8.290 nan 0.000 0.415 306 K N 0.451 120.895 120.400 0.073 0.000 2.152 306 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 306 K C 1.991 178.617 176.600 0.043 0.000 1.048 306 K CA 1.433 57.756 56.287 0.060 0.000 0.933 306 K CB -0.368 32.164 32.500 0.054 0.000 0.721 306 K HN 0.305 nan 8.250 nan 0.000 0.447 307 A N 1.497 124.339 122.820 0.037 0.000 1.832 307 A HA -0.193 4.126 4.320 -0.001 0.000 0.214 307 A C 2.190 179.791 177.584 0.028 0.000 1.200 307 A CA 1.140 53.194 52.037 0.028 0.000 0.610 307 A CB -0.556 18.458 19.000 0.023 0.000 0.842 307 A HN 0.166 nan 8.150 nan 0.000 0.444 308 Q N -0.350 119.469 119.800 0.031 0.000 2.376 308 Q HA -0.144 4.195 4.340 -0.001 0.000 0.211 308 Q C 2.033 178.050 176.000 0.029 0.000 0.986 308 Q CA 1.399 57.219 55.803 0.028 0.000 0.886 308 Q CB -0.388 28.369 28.738 0.031 0.000 0.927 308 Q HN 0.630 nan 8.270 nan 0.000 0.457 309 A N 0.286 123.127 122.820 0.035 0.000 2.021 309 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 309 A C 1.938 179.539 177.584 0.027 0.000 1.163 309 A CA 0.473 52.531 52.037 0.035 0.000 0.676 309 A CB -0.159 18.869 19.000 0.045 0.000 0.818 309 A HN 0.351 nan 8.150 nan 0.000 0.453 310 R N -0.256 120.259 120.500 0.025 0.000 2.148 310 R HA -0.019 4.320 4.340 -0.001 0.000 0.227 310 R C 1.389 177.699 176.300 0.018 0.000 1.103 310 R CA 1.346 57.459 56.100 0.020 0.000 0.983 310 R CB -0.466 29.846 30.300 0.019 0.000 0.874 310 R HN 0.359 nan 8.270 nan 0.000 0.451 311 V N 1.244 121.169 119.914 0.018 0.000 3.306 311 V HA -0.063 4.057 4.120 -0.001 0.000 0.264 311 V C 0.319 176.422 176.094 0.015 0.000 1.149 311 V CA 1.222 63.532 62.300 0.015 0.000 1.143 311 V CB -0.157 31.675 31.823 0.015 0.000 0.767 311 V HN 0.125 nan 8.190 nan 0.000 0.476 312 D N -0.713 119.697 120.400 0.016 0.000 2.336 312 D HA 0.161 4.800 4.640 -0.001 0.000 0.228 312 D C 1.417 177.725 176.300 0.013 0.000 1.120 312 D CA 0.537 54.546 54.000 0.014 0.000 0.839 312 D CB 0.659 41.468 40.800 0.016 0.000 0.932 312 D HN 0.295 nan 8.370 nan 0.000 0.509 313 S N -1.706 114.002 115.700 0.013 0.000 2.702 313 S HA 0.098 4.567 4.470 -0.001 0.000 0.257 313 S C 0.802 175.410 174.600 0.013 0.000 0.981 313 S CA -0.300 57.908 58.200 0.012 0.000 1.414 313 S CB 0.091 63.298 63.200 0.012 0.000 1.239 313 S HN 0.113 nan 8.310 nan 0.000 0.676 314 S N 0.223 115.931 115.700 0.013 0.000 2.423 314 S HA 0.705 5.174 4.470 -0.001 0.000 0.244 314 S C 0.921 175.529 174.600 0.013 0.000 1.267 314 S CA 0.546 58.754 58.200 0.013 0.000 0.988 314 S CB 0.180 63.387 63.200 0.013 0.000 0.978 314 S HN 0.649 nan 8.310 nan 0.000 0.506 315 G N -1.302 107.505 108.800 0.012 0.000 3.247 315 G HA2 0.709 4.668 3.960 -0.001 0.000 0.199 315 G HA3 0.709 4.668 3.960 -0.001 0.000 0.199 315 G C -0.487 174.419 174.900 0.011 0.000 1.172 315 G CA 0.279 45.386 45.100 0.012 0.000 0.844 315 G HN 0.967 nan 8.290 nan 0.000 0.619 316 R N -2.227 118.279 120.500 0.011 0.000 3.404 316 R HA 0.886 5.226 4.340 -0.001 0.000 0.243 316 R C 1.378 177.684 176.300 0.009 0.000 1.474 316 R CA 0.395 56.501 56.100 0.010 0.000 1.018 316 R CB -0.684 29.622 30.300 0.010 0.000 1.568 316 R HN 2.161 nan 8.270 nan 0.000 0.498 317 I N 0.000 120.575 120.570 0.009 0.000 2.984 317 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 317 I CA 0.000 61.305 61.300 0.008 0.000 1.566 317 I CB 0.000 38.005 38.000 0.008 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494