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 1daj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 N N 0.487 119.303 118.700 0.194 0.000 2.425 2 N HA 0.105 4.821 4.740 -0.039 0.000 0.317 2 N C -0.805 174.981 175.510 0.460 0.000 0.662 2 N CA 0.133 53.363 53.050 0.301 0.000 0.791 2 N CB 0.806 39.367 38.487 0.124 0.000 2.252 2 N HN 0.473 nan 8.380 nan 0.000 1.331 3 Q N 0.805 120.807 119.800 0.337 0.000 2.294 3 Q HA 0.381 4.697 4.340 -0.039 0.000 0.264 3 Q C -0.569 175.545 176.000 0.191 0.000 0.992 3 Q CA -0.324 55.683 55.803 0.340 0.000 0.747 3 Q CB 2.075 30.963 28.738 0.250 0.000 1.262 3 Q HN 0.204 nan 8.270 nan 0.000 0.452 4 Q N 0.655 120.591 119.800 0.226 0.000 2.631 4 Q HA 0.254 4.570 4.340 -0.039 0.000 0.220 4 Q C -0.125 175.935 176.000 0.100 0.000 0.819 4 Q CA 0.295 56.120 55.803 0.036 0.000 0.914 4 Q CB 0.295 28.909 28.738 -0.207 0.000 1.248 4 Q HN 0.239 nan 8.270 nan 0.000 0.629 5 K N 1.441 121.949 120.400 0.180 0.000 2.118 5 K HA 0.309 4.605 4.320 -0.039 0.000 0.240 5 K C 0.161 176.815 176.600 0.091 0.000 1.035 5 K CA -0.074 56.281 56.287 0.113 0.000 0.899 5 K CB 0.669 33.229 32.500 0.100 0.000 1.085 5 K HN -0.045 nan 8.250 nan 0.000 0.498 6 S N 0.007 115.744 115.700 0.061 0.000 2.681 6 S HA 0.417 4.863 4.470 -0.039 0.000 0.270 6 S C -0.367 174.233 174.600 -0.001 0.000 1.209 6 S CA -0.717 57.515 58.200 0.053 0.000 0.988 6 S CB 0.378 63.627 63.200 0.081 0.000 1.006 6 S HN 0.257 nan 8.310 nan 0.000 0.558 7 L N 1.483 122.706 121.223 -0.000 0.000 2.362 7 L HA 0.493 4.809 4.340 -0.039 0.000 0.275 7 L C -0.500 176.374 176.870 0.006 0.000 0.998 7 L CA -0.497 54.317 54.840 -0.043 0.000 0.820 7 L CB 2.073 44.091 42.059 -0.068 0.000 1.270 7 L HN 0.590 nan 8.230 nan 0.000 0.415 8 T N 3.354 117.897 114.554 -0.019 0.000 2.885 8 T HA 0.605 4.931 4.350 -0.039 0.000 0.285 8 T C -0.589 174.207 174.700 0.160 0.000 1.019 8 T CA -0.493 61.646 62.100 0.066 0.000 1.010 8 T CB 2.457 71.406 68.868 0.135 0.000 1.022 8 T HN 0.340 nan 8.240 nan 0.000 0.466 9 L N 2.753 124.063 121.223 0.146 0.000 2.342 9 L HA 0.832 5.148 4.340 -0.039 0.000 0.271 9 L C -1.327 175.655 176.870 0.186 0.000 1.008 9 L CA -1.139 53.811 54.840 0.184 0.000 0.818 9 L CB 1.675 43.771 42.059 0.063 0.000 1.296 9 L HN 0.743 nan 8.230 nan 0.000 0.427 10 I N 4.667 125.405 120.570 0.280 0.000 2.571 10 I HA 0.659 4.805 4.170 -0.039 0.000 0.289 10 I C -1.923 174.368 176.117 0.291 0.000 1.115 10 I CA -0.396 61.062 61.300 0.263 0.000 1.045 10 I CB 1.917 40.090 38.000 0.288 0.000 1.238 10 I HN 0.459 nan 8.210 nan 0.000 0.424 11 V N 6.222 126.223 119.914 0.146 0.000 3.188 11 V HA 0.932 5.028 4.120 -0.039 0.000 0.305 11 V C -1.441 174.686 176.094 0.055 0.000 1.232 11 V CA -0.121 62.239 62.300 0.100 0.000 1.043 11 V CB 2.317 34.029 31.823 -0.184 0.000 1.068 11 V HN 0.908 nan 8.190 nan 0.000 0.439 12 A N 5.114 127.971 122.820 0.063 0.000 2.340 12 A HA 0.877 5.174 4.320 -0.039 0.000 0.297 12 A C -1.025 176.542 177.584 -0.029 0.000 1.195 12 A CA -0.358 51.654 52.037 -0.041 0.000 0.769 12 A CB 0.826 19.832 19.000 0.011 0.000 1.163 12 A HN 1.741 nan 8.150 nan 0.000 0.472 13 L N 0.909 121.988 121.223 -0.240 0.000 2.424 13 L HA 0.939 5.255 4.340 -0.039 0.000 0.258 13 L C 0.006 176.618 176.870 -0.430 0.000 0.995 13 L CA -0.614 54.085 54.840 -0.236 0.000 0.821 13 L CB 2.028 43.939 42.059 -0.247 0.000 1.383 13 L HN 0.601 nan 8.230 nan 0.000 0.410 14 T N -2.454 111.889 114.554 -0.353 0.000 2.816 14 T HA 0.131 4.457 4.350 -0.039 0.000 0.282 14 T C 1.246 175.696 174.700 -0.417 0.000 0.993 14 T CA 0.338 62.211 62.100 -0.379 0.000 0.994 14 T CB 1.258 70.007 68.868 -0.198 0.000 1.025 14 T HN 0.930 nan 8.240 nan 0.000 0.529 15 T N 0.127 114.458 114.554 -0.372 0.000 2.822 15 T HA -0.139 4.187 4.350 -0.039 0.000 0.270 15 T C 1.473 176.006 174.700 -0.279 0.000 1.064 15 T CA 1.855 63.747 62.100 -0.348 0.000 1.131 15 T CB -1.020 67.756 68.868 -0.153 0.000 0.858 15 T HN 0.636 nan 8.240 nan 0.000 0.483 16 S N -0.203 115.438 115.700 -0.099 0.000 2.597 16 S HA 0.300 4.746 4.470 -0.039 0.000 0.224 16 S C -0.133 174.724 174.600 0.429 0.000 0.955 16 S CA -0.357 57.947 58.200 0.173 0.000 0.933 16 S CB -0.458 62.885 63.200 0.238 0.000 0.788 16 S HN 0.685 nan 8.310 nan 0.000 0.488 17 Y N -0.372 119.993 120.300 0.108 0.000 4.729 17 Y HA -0.223 4.304 4.550 -0.038 0.000 0.239 17 Y C 1.046 177.049 175.900 0.171 0.000 1.043 17 Y CA 0.320 58.523 58.100 0.172 0.000 2.045 17 Y CB -2.013 36.620 38.460 0.289 0.000 1.599 17 Y HN 0.414 nan 8.280 nan 0.000 0.655 18 G N 1.119 109.923 108.800 0.006 0.000 2.380 18 G HA2 0.478 4.414 3.960 -0.039 0.000 0.262 18 G HA3 0.478 4.414 3.960 -0.039 0.000 0.262 18 G C 0.879 175.731 174.900 -0.080 0.000 1.243 18 G CA 0.032 44.865 45.100 -0.444 0.000 0.865 18 G HN 0.690 nan 8.290 nan 0.000 0.513 19 I N 0.251 120.765 120.570 -0.094 0.000 4.240 19 I HA 0.573 4.720 4.170 -0.039 0.000 0.331 19 I C 0.618 176.669 176.117 -0.110 0.000 1.381 19 I CA -0.251 61.104 61.300 0.092 0.000 1.136 19 I CB 0.792 38.916 38.000 0.208 0.000 1.137 19 I HN 0.583 nan 8.210 nan 0.000 0.411 20 G N 1.349 109.980 108.800 -0.282 0.000 2.506 20 G HA2 0.661 4.597 3.960 -0.039 0.000 0.292 20 G HA3 0.661 4.597 3.960 -0.039 0.000 0.292 20 G C -1.903 172.778 174.900 -0.364 0.000 1.425 20 G CA -0.965 43.901 45.100 -0.388 0.000 0.788 20 G HN 0.261 nan 8.290 nan 0.000 0.490 21 R N -0.589 119.718 120.500 -0.321 0.000 2.603 21 R HA 0.536 4.852 4.340 -0.039 0.000 0.280 21 R C -0.262 175.940 176.300 -0.163 0.000 1.185 21 R CA 0.436 56.393 56.100 -0.239 0.000 1.039 21 R CB 0.572 30.738 30.300 -0.225 0.000 1.247 21 R HN 1.339 nan 8.270 nan 0.000 0.413 22 S N 4.445 120.081 115.700 -0.107 0.000 3.697 22 S HA -0.157 4.289 4.470 -0.039 0.000 0.388 22 S C -0.265 174.283 174.600 -0.086 0.000 0.941 22 S CA 0.878 59.037 58.200 -0.068 0.000 1.247 22 S CB -1.513 61.660 63.200 -0.046 0.000 0.904 22 S HN 0.972 nan 8.310 nan 0.000 0.518 23 N N -1.172 117.473 118.700 -0.092 0.000 2.710 23 N HA -0.196 4.521 4.740 -0.039 0.000 0.249 23 N C -0.290 175.147 175.510 -0.122 0.000 1.059 23 N CA 1.518 54.513 53.050 -0.091 0.000 0.720 23 N CB -1.234 37.217 38.487 -0.060 0.000 0.983 23 N HN 0.728 nan 8.380 nan 0.000 0.544 24 S N -0.617 114.980 115.700 -0.172 0.000 2.588 24 S HA 0.447 4.893 4.470 -0.039 0.000 0.269 24 S C -0.240 174.148 174.600 -0.353 0.000 1.157 24 S CA -0.803 57.267 58.200 -0.218 0.000 0.824 24 S CB 2.049 65.147 63.200 -0.169 0.000 1.126 24 S HN 0.171 nan 8.310 nan 0.000 0.464 25 L N 3.649 124.614 121.223 -0.430 0.000 2.342 25 L HA 0.301 4.618 4.340 -0.039 0.000 0.285 25 L C -1.627 174.791 176.870 -0.754 0.000 1.095 25 L CA -1.373 53.009 54.840 -0.764 0.000 0.843 25 L CB 0.639 42.277 42.059 -0.701 0.000 1.201 25 L HN 0.461 nan 8.230 nan 0.000 0.445 26 P HA 0.046 nan 4.420 nan 0.000 0.246 26 P C -1.367 175.790 177.300 -0.238 0.000 1.686 26 P CA -0.021 62.809 63.100 -0.450 0.000 0.867 26 P CB -0.509 31.008 31.700 -0.306 0.000 1.733 27 W N -0.427 120.758 121.300 -0.191 0.000 3.901 27 W HA 0.349 4.985 4.660 -0.039 0.000 0.274 27 W C -1.550 174.857 176.519 -0.187 0.000 1.278 27 W CA -1.551 55.609 57.345 -0.308 0.000 1.235 27 W CB 0.150 29.058 29.460 -0.920 0.000 1.261 27 W HN -0.162 nan 8.180 nan 0.000 0.546 28 K N 2.891 123.461 120.400 0.284 0.000 2.300 28 K HA 0.613 4.910 4.320 -0.039 0.000 0.264 28 K C -1.000 175.750 176.600 0.251 0.000 1.083 28 K CA -0.666 55.754 56.287 0.222 0.000 0.958 28 K CB 1.061 33.679 32.500 0.198 0.000 1.318 28 K HN 0.377 nan 8.250 nan 0.000 0.448 29 L N 3.877 125.196 121.223 0.160 0.000 2.581 29 L HA 0.212 4.529 4.340 -0.039 0.000 0.241 29 L C 1.232 178.142 176.870 0.067 0.000 1.265 29 L CA 0.017 54.901 54.840 0.072 0.000 0.954 29 L CB 0.783 42.733 42.059 -0.182 0.000 1.269 29 L HN 0.671 nan 8.230 nan 0.000 0.475 30 K N 0.362 120.823 120.400 0.101 0.000 2.152 30 K HA -0.127 4.169 4.320 -0.039 0.000 0.206 30 K C 1.359 178.023 176.600 0.106 0.000 1.048 30 K CA 1.299 57.632 56.287 0.077 0.000 0.933 30 K CB 0.438 32.983 32.500 0.075 0.000 0.721 30 K HN 0.380 nan 8.250 nan 0.000 0.447 31 K N -0.070 120.430 120.400 0.167 0.000 2.314 31 K HA -0.052 4.244 4.320 -0.039 0.000 0.198 31 K C 1.833 178.613 176.600 0.300 0.000 1.045 31 K CA 0.224 56.648 56.287 0.228 0.000 0.988 31 K CB 0.262 32.920 32.500 0.263 0.000 0.783 31 K HN 0.104 nan 8.250 nan 0.000 0.484 32 E N 1.699 122.014 120.200 0.192 0.000 2.072 32 E HA -0.132 4.195 4.350 -0.039 0.000 0.191 32 E C 1.705 178.444 176.600 0.232 0.000 0.985 32 E CA 0.920 57.382 56.400 0.104 0.000 0.801 32 E CB 0.111 29.596 29.700 -0.360 0.000 0.750 32 E HN 0.156 nan 8.360 nan 0.000 0.452 33 I N 1.333 121.981 120.570 0.130 0.000 2.916 33 I HA -0.143 4.003 4.170 -0.039 0.000 0.267 33 I C 1.737 177.960 176.117 0.176 0.000 1.263 33 I CA 0.708 62.075 61.300 0.111 0.000 1.471 33 I CB -0.459 37.523 38.000 -0.031 0.000 1.089 33 I HN 0.014 nan 8.210 nan 0.000 0.468 34 S N -0.327 115.482 115.700 0.182 0.000 2.470 34 S HA -0.091 4.355 4.470 -0.039 0.000 0.222 34 S C 1.804 176.493 174.600 0.149 0.000 1.024 34 S CA 0.036 58.321 58.200 0.141 0.000 0.931 34 S CB -0.241 63.035 63.200 0.127 0.000 0.791 34 S HN 0.425 nan 8.310 nan 0.000 0.513 35 Y N 2.300 122.659 120.300 0.099 0.000 2.133 35 Y HA -0.129 4.373 4.550 -0.078 0.000 0.287 35 Y C 1.900 177.803 175.900 0.004 0.000 1.134 35 Y CA 1.102 59.198 58.100 -0.007 0.000 1.133 35 Y CB -0.837 37.628 38.460 0.008 0.000 0.987 35 Y HN 0.207 nan 8.280 nan 0.000 0.502 36 F N 1.516 121.437 119.950 -0.048 0.000 2.015 36 F HA -0.347 4.157 4.527 -0.038 0.000 0.297 36 F C 2.659 178.330 175.800 -0.216 0.000 1.141 36 F CA 2.863 60.779 58.000 -0.140 0.000 1.192 36 F CB -0.889 38.105 39.000 -0.010 0.000 0.957 36 F HN 0.099 nan 8.300 nan 0.000 0.491 37 K N 0.095 120.477 120.400 -0.029 0.000 2.034 37 K HA -0.330 3.966 4.320 -0.039 0.000 0.214 37 K C 2.427 178.891 176.600 -0.227 0.000 1.051 37 K CA 2.140 58.358 56.287 -0.115 0.000 0.931 37 K CB -0.425 32.094 32.500 0.032 0.000 0.715 37 K HN 0.341 nan 8.250 nan 0.000 0.446 38 R N 0.224 120.610 120.500 -0.189 0.000 2.113 38 R HA -0.169 4.147 4.340 -0.039 0.000 0.231 38 R C 2.141 178.276 176.300 -0.275 0.000 1.129 38 R CA 2.329 58.317 56.100 -0.186 0.000 0.915 38 R CB -0.612 29.588 30.300 -0.167 0.000 0.837 38 R HN 0.128 nan 8.270 nan 0.000 0.430 39 V N 0.735 120.357 119.914 -0.487 0.000 2.231 39 V HA -0.310 3.787 4.120 -0.039 0.000 0.248 39 V C 2.413 178.187 176.094 -0.534 0.000 1.054 39 V CA 2.509 64.503 62.300 -0.510 0.000 1.015 39 V CB -1.139 30.230 31.823 -0.757 0.000 0.638 39 V HN 0.768 nan 8.190 nan 0.000 0.444 40 T N -2.703 111.359 114.554 -0.820 0.000 3.098 40 T HA -0.057 4.269 4.350 -0.039 0.000 0.266 40 T C 1.539 175.976 174.700 -0.437 0.000 1.145 40 T CA 1.340 62.858 62.100 -0.970 0.000 1.092 40 T CB -0.102 68.054 68.868 -1.187 0.000 0.908 40 T HN 0.463 nan 8.240 nan 0.000 0.526 41 S N 0.119 115.661 115.700 -0.263 0.000 2.514 41 S HA 0.298 4.744 4.470 -0.039 0.000 0.223 41 S C 0.236 174.797 174.600 -0.066 0.000 1.046 41 S CA -0.825 57.300 58.200 -0.124 0.000 0.914 41 S CB -0.300 62.843 63.200 -0.095 0.000 0.807 41 S HN 0.558 nan 8.310 nan 0.000 0.497 42 F N 4.532 124.385 119.950 -0.162 0.000 2.539 42 F HA 0.211 4.762 4.527 0.040 0.000 0.393 42 F C -0.565 175.168 175.800 -0.112 0.000 1.032 42 F CA -0.062 57.857 58.000 -0.134 0.000 1.120 42 F CB 0.077 38.984 39.000 -0.155 0.000 1.014 42 F HN -0.168 nan 8.300 nan 0.000 0.546 43 V N 8.049 127.319 119.914 -1.073 0.000 2.588 43 V HA 0.355 4.452 4.120 -0.039 0.000 0.304 43 V C -2.208 173.235 176.094 -1.085 0.000 1.042 43 V CA -2.168 59.562 62.300 -0.950 0.000 0.877 43 V CB 1.853 33.421 31.823 -0.426 0.000 0.996 43 V HN 0.587 nan 8.190 nan 0.000 0.425 44 P HA 0.065 nan 4.420 nan 0.000 0.264 44 P C 1.290 178.482 177.300 -0.180 0.000 1.193 44 P CA 0.324 63.209 63.100 -0.359 0.000 0.763 44 P CB 0.595 32.201 31.700 -0.156 0.000 0.810 45 T N 1.080 115.594 114.554 -0.066 0.000 2.620 45 T HA -0.337 3.990 4.350 -0.039 0.000 0.267 45 T C 1.567 176.253 174.700 -0.023 0.000 1.044 45 T CA 1.506 63.572 62.100 -0.056 0.000 1.161 45 T CB -1.534 67.333 68.868 -0.003 0.000 0.862 45 T HN 0.283 nan 8.240 nan 0.000 0.438 46 F N 2.515 122.428 119.950 -0.062 0.000 2.202 46 F HA -0.067 4.434 4.527 -0.044 0.000 0.301 46 F C 1.913 177.709 175.800 -0.007 0.000 1.082 46 F CA 1.892 59.883 58.000 -0.015 0.000 1.313 46 F CB -0.213 38.784 39.000 -0.004 0.000 1.024 46 F HN 0.222 nan 8.300 nan 0.000 0.495 47 D N -1.218 119.232 120.400 0.083 0.000 2.327 47 D HA -0.025 4.591 4.640 -0.039 0.000 0.205 47 D C 2.152 178.397 176.300 -0.090 0.000 0.989 47 D CA 0.628 54.630 54.000 0.004 0.000 0.873 47 D CB 0.067 40.867 40.800 -0.000 0.000 0.955 47 D HN 0.169 nan 8.370 nan 0.000 0.515 48 S N 0.679 116.277 115.700 -0.169 0.000 2.512 48 S HA -0.142 4.305 4.470 -0.039 0.000 0.253 48 S C 1.343 175.768 174.600 -0.292 0.000 0.984 48 S CA 0.538 58.583 58.200 -0.258 0.000 0.962 48 S CB -0.180 62.828 63.200 -0.320 0.000 0.747 48 S HN 0.191 nan 8.310 nan 0.000 0.525 49 F N 1.830 121.701 119.950 -0.131 0.000 2.220 49 F HA 0.056 4.564 4.527 -0.032 0.000 0.290 49 F C 2.477 178.223 175.800 -0.088 0.000 1.080 49 F CA 0.894 58.821 58.000 -0.121 0.000 1.318 49 F CB -0.189 38.710 39.000 -0.168 0.000 1.063 49 F HN 0.237 nan 8.300 nan 0.000 0.498 50 E N -1.096 119.185 120.200 0.135 0.000 2.330 50 E HA 0.114 4.440 4.350 -0.039 0.000 0.200 50 E C 0.429 177.050 176.600 0.035 0.000 0.922 50 E CA 0.294 56.739 56.400 0.075 0.000 0.935 50 E CB -0.549 29.177 29.700 0.044 0.000 0.917 50 E HN 0.093 nan 8.360 nan 0.000 0.491 51 S N 1.146 116.846 115.700 -0.001 0.000 2.548 51 S HA 0.463 4.910 4.470 -0.039 0.000 0.277 51 S C 0.122 174.681 174.600 -0.069 0.000 1.315 51 S CA -0.103 58.072 58.200 -0.040 0.000 1.050 51 S CB 0.699 63.859 63.200 -0.065 0.000 0.918 51 S HN 0.208 nan 8.310 nan 0.000 0.497 52 M N 2.574 122.127 119.600 -0.078 0.000 2.550 52 M HA 0.391 4.847 4.480 -0.039 0.000 0.292 52 M C -0.908 175.342 176.300 -0.084 0.000 1.221 52 M CA -0.876 54.372 55.300 -0.086 0.000 0.873 52 M CB 1.930 34.477 32.600 -0.089 0.000 1.727 52 M HN 0.499 nan 8.290 nan 0.000 0.459 53 N N 0.488 119.164 118.700 -0.040 0.000 2.476 53 N HA 0.610 5.327 4.740 -0.039 0.000 0.275 53 N C -1.355 174.171 175.510 0.028 0.000 1.190 53 N CA -0.370 52.707 53.050 0.045 0.000 0.977 53 N CB 1.780 40.414 38.487 0.245 0.000 1.200 53 N HN 0.285 nan 8.380 nan 0.000 0.515 54 V N 1.006 120.961 119.914 0.068 0.000 2.540 54 V HA 0.366 4.462 4.120 -0.039 0.000 0.302 54 V C -0.394 175.808 176.094 0.181 0.000 1.035 54 V CA -0.849 61.475 62.300 0.041 0.000 0.873 54 V CB 1.825 33.607 31.823 -0.068 0.000 0.992 54 V HN 0.459 nan 8.190 nan 0.000 0.428 55 V N 4.341 124.346 119.914 0.151 0.000 2.357 55 V HA 0.634 4.731 4.120 -0.039 0.000 0.284 55 V C -0.496 175.675 176.094 0.127 0.000 1.018 55 V CA -0.638 61.777 62.300 0.190 0.000 0.841 55 V CB 1.219 33.138 31.823 0.161 0.000 0.991 55 V HN 0.620 nan 8.190 nan 0.000 0.437 56 L N 6.767 128.064 121.223 0.123 0.000 2.289 56 L HA 0.787 5.103 4.340 -0.039 0.000 0.285 56 L C 0.020 176.928 176.870 0.063 0.000 1.049 56 L CA -0.425 54.450 54.840 0.058 0.000 0.804 56 L CB 1.659 43.732 42.059 0.023 0.000 1.195 56 L HN 0.871 nan 8.230 nan 0.000 0.428 57 M N 1.288 120.903 119.600 0.025 0.000 2.520 57 M HA 0.677 5.133 4.480 -0.039 0.000 0.283 57 M C -0.460 175.826 176.300 -0.023 0.000 1.237 57 M CA -0.604 54.702 55.300 0.010 0.000 0.885 57 M CB 2.032 34.690 32.600 0.097 0.000 1.727 57 M HN 0.452 nan 8.290 nan 0.000 0.468 58 G N 1.032 109.804 108.800 -0.047 0.000 2.572 58 G HA2 0.312 4.248 3.960 -0.039 0.000 0.261 58 G HA3 0.312 4.248 3.960 -0.039 0.000 0.261 58 G C 0.286 175.194 174.900 0.013 0.000 1.197 58 G CA -0.613 44.462 45.100 -0.042 0.000 0.870 58 G HN 1.005 nan 8.290 nan 0.000 0.548 59 R N 0.071 120.580 120.500 0.015 0.000 2.103 59 R HA -0.124 4.192 4.340 -0.039 0.000 0.242 59 R C 2.320 178.692 176.300 0.120 0.000 1.142 59 R CA 1.801 57.941 56.100 0.067 0.000 0.960 59 R CB -0.172 30.152 30.300 0.039 0.000 0.858 59 R HN 0.582 nan 8.270 nan 0.000 0.439 60 K N -1.077 119.356 120.400 0.054 0.000 2.148 60 K HA -0.059 4.237 4.320 -0.039 0.000 0.204 60 K C 1.984 178.601 176.600 0.027 0.000 1.050 60 K CA 1.718 58.023 56.287 0.030 0.000 0.942 60 K CB 0.004 32.499 32.500 -0.008 0.000 0.724 60 K HN 0.199 nan 8.250 nan 0.000 0.446 61 T N 0.742 115.317 114.554 0.036 0.000 2.777 61 T HA -0.168 4.158 4.350 -0.039 0.000 0.266 61 T C 1.218 175.981 174.700 0.105 0.000 1.040 61 T CA 0.764 62.880 62.100 0.026 0.000 1.141 61 T CB -0.242 68.626 68.868 0.000 0.000 0.868 61 T HN 0.451 nan 8.240 nan 0.000 0.444 62 W N 2.314 123.593 121.300 -0.035 0.000 2.317 62 W HA -0.195 4.440 4.660 -0.042 0.000 0.318 62 W C 1.740 178.250 176.519 -0.016 0.000 1.227 62 W CA 1.494 58.831 57.345 -0.014 0.000 1.269 62 W CB -0.162 29.293 29.460 -0.009 0.000 1.155 62 W HN 0.396 nan 8.180 nan 0.000 0.484 63 E N -0.107 120.111 120.200 0.030 0.000 2.265 63 E HA -0.162 4.164 4.350 -0.039 0.000 0.196 63 E C 2.061 178.584 176.600 -0.128 0.000 0.996 63 E CA 1.323 57.665 56.400 -0.097 0.000 0.832 63 E CB -0.276 29.414 29.700 -0.016 0.000 0.756 63 E HN 0.049 nan 8.360 nan 0.000 0.491 64 S N 0.301 115.944 115.700 -0.096 0.000 2.603 64 S HA 0.104 4.550 4.470 -0.039 0.000 0.220 64 S C 0.665 175.200 174.600 -0.108 0.000 0.967 64 S CA 0.100 58.240 58.200 -0.100 0.000 0.920 64 S CB 0.166 63.310 63.200 -0.094 0.000 0.773 64 S HN 0.132 nan 8.310 nan 0.000 0.529 65 I N 3.355 123.834 120.570 -0.151 0.000 2.312 65 I HA 0.238 4.384 4.170 -0.039 0.000 0.291 65 I C -2.558 173.480 176.117 -0.131 0.000 1.031 65 I CA -2.641 58.587 61.300 -0.121 0.000 1.293 65 I CB 1.105 39.013 38.000 -0.152 0.000 1.403 65 I HN -0.148 nan 8.210 nan 0.000 0.484 66 P HA -0.016 nan 4.420 nan 0.000 0.262 66 P C 0.995 178.185 177.300 -0.183 0.000 1.182 66 P CA 0.097 63.191 63.100 -0.010 0.000 0.761 66 P CB 0.474 32.298 31.700 0.206 0.000 0.795 67 L N 2.081 123.163 121.223 -0.236 0.000 2.151 67 L HA -0.337 3.980 4.340 -0.039 0.000 0.215 67 L C 2.129 178.814 176.870 -0.307 0.000 1.084 67 L CA 1.788 56.475 54.840 -0.255 0.000 0.764 67 L CB -0.931 41.009 42.059 -0.197 0.000 0.891 67 L HN 0.425 nan 8.230 nan 0.000 0.435 68 Q N -0.249 119.260 119.800 -0.485 0.000 2.061 68 Q HA -0.140 4.176 4.340 -0.039 0.000 0.204 68 Q C 1.340 176.894 176.000 -0.743 0.000 0.984 68 Q CA 1.644 56.986 55.803 -0.769 0.000 0.846 68 Q CB -0.263 27.665 28.738 -1.350 0.000 0.902 68 Q HN 0.501 nan 8.270 nan 0.000 0.421 69 F N -0.057 119.848 119.950 -0.074 0.000 2.730 69 F HA 0.337 4.843 4.527 -0.035 0.000 0.295 69 F C 0.254 176.012 175.800 -0.070 0.000 1.143 69 F CA -0.291 57.678 58.000 -0.052 0.000 1.367 69 F CB 0.217 39.195 39.000 -0.036 0.000 0.970 69 F HN -0.214 nan 8.300 nan 0.000 0.514 70 R N 1.761 122.235 120.500 -0.044 0.000 2.534 70 R HA 0.422 4.739 4.340 -0.039 0.000 0.301 70 R C -2.440 173.870 176.300 0.018 0.000 0.961 70 R CA -1.671 54.364 56.100 -0.108 0.000 0.871 70 R CB 1.856 31.883 30.300 -0.456 0.000 1.170 70 R HN -0.043 nan 8.270 nan 0.000 0.446 71 P HA 0.146 nan 4.420 nan 0.000 0.277 71 P C -0.342 177.084 177.300 0.210 0.000 1.271 71 P CA -0.511 62.786 63.100 0.328 0.000 0.795 71 P CB 0.731 32.639 31.700 0.347 0.000 1.101 72 L N 0.554 121.922 121.223 0.242 0.000 2.499 72 L HA 0.069 4.386 4.340 -0.039 0.000 0.273 72 L C 1.066 178.013 176.870 0.129 0.000 1.195 72 L CA 0.223 55.173 54.840 0.183 0.000 0.882 72 L CB -0.292 41.887 42.059 0.201 0.000 1.133 72 L HN 0.275 nan 8.230 nan 0.000 0.483 73 K N 2.271 122.734 120.400 0.106 0.000 2.234 73 K HA 0.377 4.673 4.320 -0.039 0.000 0.282 73 K C 0.850 177.474 176.600 0.041 0.000 1.039 73 K CA 0.356 56.687 56.287 0.072 0.000 0.928 73 K CB 1.138 33.683 32.500 0.074 0.000 1.039 73 K HN 0.858 nan 8.250 nan 0.000 0.470 74 G N 2.638 111.454 108.800 0.027 0.000 2.157 74 G HA2 -0.264 3.672 3.960 -0.039 0.000 0.239 74 G HA3 -0.264 3.672 3.960 -0.039 0.000 0.239 74 G C -0.207 174.687 174.900 -0.010 0.000 0.982 74 G CA -0.273 44.827 45.100 0.001 0.000 0.650 74 G HN 0.563 nan 8.290 nan 0.000 0.527 75 R N -0.777 119.728 120.500 0.009 0.000 2.725 75 R HA 0.669 4.986 4.340 -0.039 0.000 0.277 75 R C -0.151 176.159 176.300 0.016 0.000 0.987 75 R CA -1.038 55.065 56.100 0.006 0.000 0.901 75 R CB 1.628 31.935 30.300 0.013 0.000 1.207 75 R HN 0.167 nan 8.270 nan 0.000 0.463 76 I N 2.404 122.966 120.570 -0.014 0.000 2.416 76 I HA 0.144 4.291 4.170 -0.039 0.000 0.288 76 I C -0.082 176.052 176.117 0.028 0.000 1.051 76 I CA -0.076 61.212 61.300 -0.020 0.000 1.375 76 I CB 0.511 38.421 38.000 -0.149 0.000 1.407 76 I HN 0.444 nan 8.210 nan 0.000 0.516 77 N N 6.108 124.828 118.700 0.032 0.000 2.417 77 N HA 0.627 5.343 4.740 -0.039 0.000 0.300 77 N C -1.231 174.266 175.510 -0.022 0.000 1.102 77 N CA -0.750 52.313 53.050 0.021 0.000 0.886 77 N CB 2.881 41.395 38.487 0.045 0.000 1.203 77 N HN 0.188 nan 8.380 nan 0.000 0.496 78 V N 1.564 121.457 119.914 -0.035 0.000 2.532 78 V HA 0.172 4.269 4.120 -0.039 0.000 0.294 78 V C -0.174 175.853 176.094 -0.113 0.000 1.036 78 V CA -0.873 61.404 62.300 -0.037 0.000 0.876 78 V CB 1.691 33.532 31.823 0.030 0.000 1.012 78 V HN 0.393 nan 8.190 nan 0.000 0.432 79 V N 5.651 125.432 119.914 -0.222 0.000 2.432 79 V HA 0.377 4.473 4.120 -0.039 0.000 0.271 79 V C 0.223 176.238 176.094 -0.131 0.000 1.046 79 V CA -0.413 61.745 62.300 -0.237 0.000 0.945 79 V CB 1.369 32.891 31.823 -0.502 0.000 0.992 79 V HN 0.595 nan 8.190 nan 0.000 0.471 80 I N 4.448 124.969 120.570 -0.081 0.000 2.337 80 I HA 0.381 4.527 4.170 -0.039 0.000 0.291 80 I C 0.380 176.467 176.117 -0.050 0.000 1.046 80 I CA 0.592 61.862 61.300 -0.050 0.000 1.324 80 I CB 0.618 38.600 38.000 -0.031 0.000 1.409 80 I HN 0.668 nan 8.210 nan 0.000 0.494 81 T N 6.788 121.312 114.554 -0.050 0.000 3.237 81 T HA 0.364 4.690 4.350 -0.039 0.000 0.319 81 T C 0.951 175.623 174.700 -0.046 0.000 1.037 81 T CA -0.563 61.511 62.100 -0.045 0.000 1.048 81 T CB 1.061 69.898 68.868 -0.052 0.000 1.081 81 T HN 0.654 nan 8.240 nan 0.000 0.455 82 R N 2.968 123.445 120.500 -0.038 0.000 2.080 82 R HA 0.103 4.419 4.340 -0.039 0.000 0.222 82 R C 0.542 176.818 176.300 -0.038 0.000 1.107 82 R CA 0.637 56.710 56.100 -0.044 0.000 0.980 82 R CB -0.178 30.102 30.300 -0.033 0.000 0.879 82 R HN 0.416 nan 8.270 nan 0.000 0.439 83 N N 2.497 121.181 118.700 -0.027 0.000 3.115 83 N HA -0.026 4.690 4.740 -0.039 0.000 0.305 83 N C -1.137 174.361 175.510 -0.019 0.000 1.305 83 N CA 0.061 53.100 53.050 -0.019 0.000 1.154 83 N CB 0.028 38.509 38.487 -0.010 0.000 1.454 83 N HN 0.238 nan 8.380 nan 0.000 0.551 84 E N -1.498 118.684 120.200 -0.028 0.000 2.194 84 E HA 0.327 4.654 4.350 -0.039 0.000 0.284 84 E C 0.015 176.602 176.600 -0.022 0.000 1.035 84 E CA -0.502 55.881 56.400 -0.029 0.000 0.836 84 E CB 1.206 30.881 29.700 -0.041 0.000 1.070 84 E HN 0.004 nan 8.360 nan 0.000 0.401 85 S N 3.705 119.398 115.700 -0.013 0.000 2.620 85 S HA 0.249 4.695 4.470 -0.039 0.000 0.234 85 S C -0.050 174.546 174.600 -0.007 0.000 1.064 85 S CA 0.038 58.233 58.200 -0.008 0.000 0.920 85 S CB 0.003 63.202 63.200 -0.002 0.000 0.826 85 S HN 0.628 nan 8.310 nan 0.000 0.557 86 L N 1.380 122.601 121.223 -0.004 0.000 2.830 86 L HA 0.590 4.906 4.340 -0.039 0.000 0.259 86 L C -1.786 175.087 176.870 0.005 0.000 0.943 86 L CA -0.648 54.191 54.840 -0.001 0.000 0.997 86 L CB 0.078 42.138 42.059 0.003 0.000 1.427 86 L HN -0.014 nan 8.230 nan 0.000 0.456 87 D N 2.255 122.651 120.400 -0.008 0.000 2.377 87 D HA 0.627 5.244 4.640 -0.039 0.000 0.245 87 D C -0.863 175.448 176.300 0.019 0.000 1.196 87 D CA 0.011 54.004 54.000 -0.011 0.000 0.962 87 D CB 1.407 42.164 40.800 -0.071 0.000 1.127 87 D HN 0.657 nan 8.370 nan 0.000 0.471 88 L N 1.648 122.908 121.223 0.062 0.000 2.415 88 L HA 0.733 5.049 4.340 -0.039 0.000 0.268 88 L C -0.657 176.284 176.870 0.118 0.000 0.984 88 L CA 0.116 55.002 54.840 0.078 0.000 0.853 88 L CB 1.186 43.293 42.059 0.081 0.000 1.215 88 L HN 0.504 nan 8.230 nan 0.000 0.419 89 G N 2.479 111.317 108.800 0.063 0.000 2.633 89 G HA2 0.167 4.103 3.960 -0.039 0.000 0.299 89 G HA3 0.167 4.103 3.960 -0.039 0.000 0.299 89 G C -1.342 173.565 174.900 0.010 0.000 1.501 89 G CA -0.944 44.197 45.100 0.067 0.000 0.887 89 G HN 0.493 nan 8.290 nan 0.000 0.561 90 N N 0.803 119.513 118.700 0.017 0.000 3.303 90 N HA 0.458 5.174 4.740 -0.039 0.000 0.304 90 N C 0.964 176.458 175.510 -0.027 0.000 1.302 90 N CA 0.524 53.574 53.050 0.000 0.000 1.213 90 N CB 0.903 39.399 38.487 0.015 0.000 1.481 90 N HN 1.506 nan 8.380 nan 0.000 0.546 91 G N 0.358 109.109 108.800 -0.082 0.000 2.237 91 G HA2 -0.182 3.754 3.960 -0.039 0.000 0.153 91 G HA3 -0.182 3.754 3.960 -0.039 0.000 0.153 91 G C -0.579 174.121 174.900 -0.333 0.000 1.039 91 G CA -0.680 44.317 45.100 -0.171 0.000 0.719 91 G HN 0.288 nan 8.290 nan 0.000 0.491 92 I N 3.004 123.394 120.570 -0.299 0.000 2.464 92 I HA 0.365 4.512 4.170 -0.039 0.000 0.277 92 I C 0.536 176.467 176.117 -0.310 0.000 1.040 92 I CA -1.333 59.771 61.300 -0.327 0.000 1.153 92 I CB 0.563 38.422 38.000 -0.235 0.000 1.274 92 I HN 0.171 nan 8.210 nan 0.000 0.469 93 H N 2.823 121.841 119.070 -0.087 0.000 2.852 93 H HA 0.273 4.805 4.556 -0.040 0.000 0.362 93 H C 0.128 175.370 175.328 -0.144 0.000 1.122 93 H CA -0.050 55.951 56.048 -0.078 0.000 1.419 93 H CB 1.069 30.821 29.762 -0.017 0.000 1.401 93 H HN 0.382 nan 8.280 nan 0.000 0.609 94 S N 0.323 116.041 115.700 0.031 0.000 2.707 94 S HA 0.577 5.023 4.470 -0.039 0.000 0.303 94 S C -0.717 173.872 174.600 -0.020 0.000 1.132 94 S CA -0.595 57.578 58.200 -0.046 0.000 1.046 94 S CB 0.341 63.500 63.200 -0.068 0.000 1.004 94 S HN 0.862 nan 8.310 nan 0.000 0.483 95 A N 3.756 126.560 122.820 -0.027 0.000 2.337 95 A HA 0.625 4.921 4.320 -0.039 0.000 0.331 95 A C 0.819 178.381 177.584 -0.036 0.000 1.137 95 A CA -0.796 51.234 52.037 -0.012 0.000 0.807 95 A CB 0.939 19.950 19.000 0.018 0.000 1.250 95 A HN 0.924 nan 8.150 nan 0.000 0.468 96 K N 0.099 120.453 120.400 -0.078 0.000 2.365 96 K HA 0.134 4.430 4.320 -0.039 0.000 0.197 96 K C 0.421 177.001 176.600 -0.033 0.000 1.042 96 K CA 1.149 57.365 56.287 -0.118 0.000 0.987 96 K CB -0.107 32.246 32.500 -0.245 0.000 0.779 96 K HN 0.823 nan 8.250 nan 0.000 0.484 97 S N -1.005 114.735 115.700 0.067 0.000 2.636 97 S HA 0.138 4.584 4.470 -0.039 0.000 0.266 97 S C 0.277 174.945 174.600 0.114 0.000 1.147 97 S CA -0.901 57.370 58.200 0.120 0.000 0.815 97 S CB 0.765 64.092 63.200 0.212 0.000 1.119 97 S HN 0.024 nan 8.310 nan 0.000 0.470 98 L N 1.092 122.359 121.223 0.074 0.000 2.127 98 L HA 0.039 4.356 4.340 -0.039 0.000 0.211 98 L C 1.701 178.577 176.870 0.010 0.000 1.089 98 L CA 2.209 57.063 54.840 0.025 0.000 0.757 98 L CB -0.689 41.388 42.059 0.030 0.000 0.899 98 L HN 0.830 nan 8.230 nan 0.000 0.434 99 D N -2.412 118.019 120.400 0.051 0.000 2.271 99 D HA -0.083 4.534 4.640 -0.039 0.000 0.206 99 D C 1.861 178.098 176.300 -0.104 0.000 0.967 99 D CA 0.467 54.466 54.000 -0.001 0.000 0.867 99 D CB 0.143 40.946 40.800 0.005 0.000 0.960 99 D HN 0.503 nan 8.370 nan 0.000 0.509 100 H N 0.679 119.750 119.070 0.002 0.000 2.363 100 H HA 0.035 4.567 4.556 -0.040 0.000 0.301 100 H C 2.077 177.378 175.328 -0.046 0.000 1.074 100 H CA 1.179 57.219 56.048 -0.014 0.000 1.354 100 H CB 0.149 29.903 29.762 -0.012 0.000 1.397 100 H HN 0.062 nan 8.280 nan 0.000 0.516 101 A N 1.475 124.332 122.820 0.061 0.000 1.883 101 A HA -0.147 4.149 4.320 -0.039 0.000 0.217 101 A C 2.577 180.095 177.584 -0.110 0.000 1.186 101 A CA 1.234 53.256 52.037 -0.026 0.000 0.624 101 A CB -1.019 17.958 19.000 -0.037 0.000 0.822 101 A HN 0.303 nan 8.150 nan 0.000 0.444 102 L N -0.267 120.862 121.223 -0.157 0.000 2.450 102 L HA -0.155 4.161 4.340 -0.039 0.000 0.224 102 L C 2.324 179.003 176.870 -0.318 0.000 1.149 102 L CA 1.552 56.196 54.840 -0.328 0.000 0.816 102 L CB -0.419 41.482 42.059 -0.264 0.000 0.932 102 L HN 0.786 nan 8.230 nan 0.000 0.449 103 E N -0.711 119.428 120.200 -0.101 0.000 2.489 103 E HA -0.071 4.256 4.350 -0.039 0.000 0.204 103 E C 1.955 178.568 176.600 0.021 0.000 1.006 103 E CA -0.104 56.313 56.400 0.029 0.000 0.936 103 E CB 0.138 29.866 29.700 0.045 0.000 1.002 103 E HN 0.249 nan 8.360 nan 0.000 0.488 104 L N 1.048 122.248 121.223 -0.039 0.000 2.102 104 L HA 0.107 4.424 4.340 -0.039 0.000 0.202 104 L C 1.920 178.741 176.870 -0.081 0.000 1.076 104 L CA 1.459 56.257 54.840 -0.070 0.000 0.761 104 L CB -0.505 41.495 42.059 -0.097 0.000 0.921 104 L HN 0.197 nan 8.230 nan 0.000 0.444 105 L N -1.583 119.600 121.223 -0.065 0.000 2.027 105 L HA -0.188 4.128 4.340 -0.039 0.000 0.206 105 L C 2.579 179.570 176.870 0.202 0.000 1.074 105 L CA 1.086 55.982 54.840 0.092 0.000 0.745 105 L CB -0.978 41.033 42.059 -0.079 0.000 0.898 105 L HN 0.200 nan 8.230 nan 0.000 0.433 106 Y N 0.235 120.565 120.300 0.051 0.000 2.224 106 Y HA -0.206 4.319 4.550 -0.040 0.000 0.289 106 Y C 2.828 178.738 175.900 0.018 0.000 1.146 106 Y CA 1.141 59.262 58.100 0.035 0.000 1.182 106 Y CB -0.653 37.814 38.460 0.012 0.000 0.983 106 Y HN 0.145 nan 8.280 nan 0.000 0.524 107 R N -0.350 120.238 120.500 0.147 0.000 2.052 107 R HA -0.088 4.228 4.340 -0.039 0.000 0.226 107 R C 1.856 178.145 176.300 -0.017 0.000 1.145 107 R CA 1.901 58.030 56.100 0.049 0.000 0.952 107 R CB -0.403 29.907 30.300 0.017 0.000 0.847 107 R HN 0.160 nan 8.270 nan 0.000 0.431 108 T N -0.433 114.066 114.554 -0.093 0.000 3.035 108 T HA -0.062 4.265 4.350 -0.039 0.000 0.268 108 T C -0.161 174.285 174.700 -0.425 0.000 1.109 108 T CA 0.951 62.874 62.100 -0.295 0.000 1.119 108 T CB -0.067 68.511 68.868 -0.485 0.000 0.900 108 T HN 0.285 nan 8.240 nan 0.000 0.503 109 Y N 1.046 121.352 120.300 0.010 0.000 2.470 109 Y HA 0.584 5.112 4.550 -0.036 0.000 0.352 109 Y C 0.783 176.714 175.900 0.053 0.000 0.967 109 Y CA -1.183 56.938 58.100 0.034 0.000 1.121 109 Y CB 0.670 39.152 38.460 0.036 0.000 1.149 109 Y HN 0.118 nan 8.280 nan 0.000 0.641 110 G N -0.421 108.456 108.800 0.129 0.000 2.932 110 G HA2 0.347 4.284 3.960 -0.039 0.000 0.283 110 G HA3 0.347 4.284 3.960 -0.039 0.000 0.283 110 G C 0.807 175.740 174.900 0.056 0.000 1.336 110 G CA -0.310 44.843 45.100 0.087 0.000 1.056 110 G HN 0.320 nan 8.290 nan 0.000 0.522 111 S N -0.901 114.819 115.700 0.033 0.000 2.471 111 S HA -0.312 4.134 4.470 -0.039 0.000 0.260 111 S C 1.572 176.182 174.600 0.018 0.000 1.116 111 S CA 2.291 60.503 58.200 0.020 0.000 1.069 111 S CB -0.324 62.880 63.200 0.006 0.000 0.897 111 S HN 0.703 nan 8.310 nan 0.000 0.471 112 E N 1.357 121.566 120.200 0.014 0.000 2.489 112 E HA 0.178 4.505 4.350 -0.039 0.000 0.193 112 E C -0.321 176.284 176.600 0.009 0.000 1.057 112 E CA -0.000 56.403 56.400 0.005 0.000 0.866 112 E CB 0.124 29.821 29.700 -0.004 0.000 0.916 112 E HN 0.506 nan 8.360 nan 0.000 0.500 113 S N -0.159 115.558 115.700 0.029 0.000 2.525 113 S HA 0.239 4.685 4.470 -0.039 0.000 0.290 113 S C 0.514 175.149 174.600 0.059 0.000 1.152 113 S CA -0.493 57.736 58.200 0.048 0.000 1.072 113 S CB 1.764 65.023 63.200 0.098 0.000 1.027 113 S HN 0.037 nan 8.310 nan 0.000 0.500 114 S N 1.551 117.283 115.700 0.054 0.000 2.603 114 S HA 0.132 4.578 4.470 -0.039 0.000 0.220 114 S C -0.004 174.638 174.600 0.070 0.000 0.967 114 S CA -0.011 58.215 58.200 0.044 0.000 0.920 114 S CB 0.007 63.223 63.200 0.027 0.000 0.773 114 S HN 0.496 nan 8.310 nan 0.000 0.529 115 V N 2.540 122.523 119.914 0.115 0.000 2.525 115 V HA 0.419 4.515 4.120 -0.039 0.000 0.299 115 V C -0.510 175.692 176.094 0.180 0.000 1.034 115 V CA -0.847 61.543 62.300 0.151 0.000 0.863 115 V CB 1.765 33.718 31.823 0.217 0.000 0.999 115 V HN 0.128 nan 8.190 nan 0.000 0.423 116 Q N 3.739 123.592 119.800 0.088 0.000 2.333 116 Q HA 0.750 5.066 4.340 -0.039 0.000 0.266 116 Q C -0.934 175.051 176.000 -0.025 0.000 1.053 116 Q CA -0.729 55.107 55.803 0.055 0.000 0.890 116 Q CB 3.107 31.866 28.738 0.036 0.000 1.337 116 Q HN 0.711 nan 8.270 nan 0.000 0.474 117 I N -0.217 120.339 120.570 -0.023 0.000 2.608 117 I HA 0.344 4.491 4.170 -0.039 0.000 0.295 117 I C 0.997 177.088 176.117 -0.043 0.000 1.049 117 I CA -0.581 60.678 61.300 -0.069 0.000 1.063 117 I CB 1.744 39.685 38.000 -0.099 0.000 1.248 117 I HN 0.637 nan 8.210 nan 0.000 0.424 118 N N 4.718 123.373 118.700 -0.074 0.000 2.530 118 N HA 0.245 4.961 4.740 -0.039 0.000 0.216 118 N C 0.209 175.655 175.510 -0.107 0.000 1.031 118 N CA -0.053 52.943 53.050 -0.089 0.000 1.063 118 N CB 0.720 39.129 38.487 -0.129 0.000 1.346 118 N HN 0.522 nan 8.380 nan 0.000 0.515 119 R N 0.503 120.918 120.500 -0.141 0.000 2.711 119 R HA 0.505 4.821 4.340 -0.039 0.000 0.284 119 R C -0.837 175.264 176.300 -0.332 0.000 0.968 119 R CA -0.736 55.198 56.100 -0.277 0.000 0.924 119 R CB 2.204 32.289 30.300 -0.358 0.000 1.162 119 R HN 0.284 nan 8.270 nan 0.000 0.465 120 I N 3.230 123.513 120.570 -0.479 0.000 2.433 120 I HA 0.412 4.558 4.170 -0.039 0.000 0.292 120 I C -0.645 175.133 176.117 -0.566 0.000 1.001 120 I CA -0.576 60.513 61.300 -0.352 0.000 1.119 120 I CB 1.090 38.962 38.000 -0.213 0.000 1.289 120 I HN 0.477 nan 8.210 nan 0.000 0.438 121 F N 4.347 124.312 119.950 0.025 0.000 2.551 121 F HA 0.512 5.016 4.527 -0.038 0.000 0.316 121 F C 0.097 175.940 175.800 0.070 0.000 1.089 121 F CA -1.060 56.979 58.000 0.065 0.000 0.915 121 F CB 1.978 41.012 39.000 0.057 0.000 1.186 121 F HN -0.026 nan 8.300 nan 0.000 0.456 122 V N 4.328 124.418 119.914 0.294 0.000 2.318 122 V HA 0.222 4.318 4.120 -0.039 0.000 0.271 122 V C 0.678 176.989 176.094 0.362 0.000 1.030 122 V CA -0.373 62.069 62.300 0.237 0.000 0.844 122 V CB 0.905 32.844 31.823 0.194 0.000 1.015 122 V HN 0.776 nan 8.190 nan 0.000 0.460 123 I N 2.073 122.817 120.570 0.289 0.000 3.904 123 I HA 0.759 4.905 4.170 -0.039 0.000 0.333 123 I C 0.694 176.894 176.117 0.138 0.000 1.361 123 I CA 0.228 61.745 61.300 0.361 0.000 1.116 123 I CB 0.099 38.367 38.000 0.447 0.000 1.028 123 I HN 0.697 nan 8.210 nan 0.000 0.398 124 G N 0.256 108.906 108.800 -0.250 0.000 2.353 124 G HA2 0.219 4.155 3.960 -0.039 0.000 0.615 124 G HA3 0.219 4.155 3.960 -0.039 0.000 0.615 124 G C -0.332 174.238 174.900 -0.550 0.000 1.280 124 G CA -0.544 43.979 45.100 -0.961 0.000 1.000 124 G HN 0.483 nan 8.290 nan 0.000 0.516 125 G N -1.187 107.305 108.800 -0.513 0.000 3.075 125 G HA2 0.726 4.663 3.960 -0.039 0.000 0.156 125 G HA3 0.726 4.663 3.960 -0.039 0.000 0.156 125 G C 1.716 176.292 174.900 -0.540 0.000 1.403 125 G CA 1.528 46.308 45.100 -0.533 0.000 1.033 125 G HN 1.980 nan 8.290 nan 0.000 0.589 126 A N -0.495 122.263 122.820 -0.103 0.000 1.852 126 A HA -0.205 4.091 4.320 -0.039 0.000 0.217 126 A C 2.308 179.881 177.584 -0.017 0.000 1.215 126 A CA 2.581 54.645 52.037 0.045 0.000 0.641 126 A CB -1.128 17.902 19.000 0.050 0.000 0.838 126 A HN 0.617 nan 8.150 nan 0.000 0.450 127 Q N -1.124 118.647 119.800 -0.047 0.000 2.124 127 Q HA -0.076 4.240 4.340 -0.039 0.000 0.202 127 Q C 2.071 178.041 176.000 -0.049 0.000 0.977 127 Q CA 1.140 56.920 55.803 -0.039 0.000 0.850 127 Q CB -0.240 28.481 28.738 -0.030 0.000 0.901 127 Q HN 0.631 nan 8.270 nan 0.000 0.429 128 L N -0.366 120.794 121.223 -0.104 0.000 2.291 128 L HA -0.137 4.179 4.340 -0.039 0.000 0.214 128 L C 1.511 178.361 176.870 -0.033 0.000 1.120 128 L CA 1.443 56.224 54.840 -0.097 0.000 0.799 128 L CB -0.273 41.694 42.059 -0.153 0.000 0.925 128 L HN 0.277 nan 8.230 nan 0.000 0.446 129 Y N 0.535 120.790 120.300 -0.075 0.000 2.263 129 Y HA -0.165 4.360 4.550 -0.041 0.000 0.292 129 Y C 2.679 178.446 175.900 -0.222 0.000 1.130 129 Y CA 0.871 58.878 58.100 -0.154 0.000 1.179 129 Y CB -0.450 37.859 38.460 -0.251 0.000 0.998 129 Y HN 0.114 nan 8.280 nan 0.000 0.532 130 K N -0.242 120.139 120.400 -0.031 0.000 2.032 130 K HA -0.162 4.135 4.320 -0.039 0.000 0.209 130 K C 2.222 178.810 176.600 -0.020 0.000 1.048 130 K CA 1.361 57.605 56.287 -0.071 0.000 0.927 130 K CB -0.285 32.186 32.500 -0.048 0.000 0.712 130 K HN 0.230 nan 8.250 nan 0.000 0.441 131 A N 0.433 123.261 122.820 0.013 0.000 2.119 131 A HA 0.022 4.318 4.320 -0.039 0.000 0.217 131 A C 2.079 179.717 177.584 0.090 0.000 1.153 131 A CA 1.458 53.524 52.037 0.049 0.000 0.692 131 A CB -0.316 18.713 19.000 0.047 0.000 0.799 131 A HN 0.377 nan 8.150 nan 0.000 0.458 132 A N -0.770 122.095 122.820 0.074 0.000 1.898 132 A HA 0.049 4.345 4.320 -0.039 0.000 0.214 132 A C 2.064 179.716 177.584 0.112 0.000 1.183 132 A CA 1.441 53.533 52.037 0.091 0.000 0.622 132 A CB -0.384 18.678 19.000 0.104 0.000 0.824 132 A HN 0.372 nan 8.150 nan 0.000 0.444 133 M N 0.226 119.859 119.600 0.055 0.000 2.213 133 M HA -0.090 4.366 4.480 -0.039 0.000 0.263 133 M C 0.897 177.238 176.300 0.068 0.000 1.062 133 M CA 1.199 56.523 55.300 0.040 0.000 1.105 133 M CB -1.175 31.373 32.600 -0.085 0.000 1.385 133 M HN 0.366 nan 8.290 nan 0.000 0.417 134 D N -1.526 118.914 120.400 0.066 0.000 2.333 134 D HA -0.030 4.587 4.640 -0.039 0.000 0.208 134 D C 0.410 176.754 176.300 0.072 0.000 0.984 134 D CA 0.241 54.277 54.000 0.059 0.000 0.873 134 D CB -0.043 40.780 40.800 0.038 0.000 0.935 134 D HN 0.387 nan 8.370 nan 0.000 0.521 135 H N 1.700 120.788 119.070 0.029 0.000 3.004 135 H HA 0.021 4.553 4.556 -0.039 0.000 0.316 135 H C -1.462 173.885 175.328 0.032 0.000 1.014 135 H CA -1.047 55.018 56.048 0.028 0.000 1.454 135 H CB 1.376 31.155 29.762 0.029 0.000 1.472 135 H HN -0.141 nan 8.280 nan 0.000 0.571 136 P HA -0.112 nan 4.420 nan 0.000 0.236 136 P C 0.086 177.465 177.300 0.132 0.000 1.172 136 P CA 1.071 64.174 63.100 0.005 0.000 0.759 136 P CB 0.303 31.954 31.700 -0.081 0.000 0.843 137 K N -1.064 119.552 120.400 0.360 0.000 2.387 137 K HA 0.182 4.478 4.320 -0.039 0.000 0.203 137 K C 0.274 176.966 176.600 0.153 0.000 1.030 137 K CA -0.438 55.997 56.287 0.247 0.000 1.099 137 K CB 0.480 33.132 32.500 0.253 0.000 0.863 137 K HN 0.136 nan 8.250 nan 0.000 0.529 138 L N 3.622 124.947 121.223 0.170 0.000 2.260 138 L HA 0.161 4.477 4.340 -0.039 0.000 0.289 138 L C 0.295 177.261 176.870 0.159 0.000 1.057 138 L CA 0.804 55.736 54.840 0.154 0.000 0.811 138 L CB 0.635 42.800 42.059 0.176 0.000 1.184 138 L HN 0.234 nan 8.230 nan 0.000 0.429 139 D N 4.142 124.633 120.400 0.152 0.000 2.538 139 D HA 0.068 4.685 4.640 -0.039 0.000 0.241 139 D C 0.225 176.648 176.300 0.204 0.000 1.297 139 D CA -0.269 53.788 54.000 0.095 0.000 0.804 139 D CB 0.817 41.633 40.800 0.026 0.000 1.122 139 D HN 0.457 nan 8.370 nan 0.000 0.519 140 R N 0.661 121.308 120.500 0.245 0.000 2.522 140 R HA 0.542 4.858 4.340 -0.039 0.000 0.283 140 R C -1.699 174.627 176.300 0.042 0.000 1.074 140 R CA -0.551 55.626 56.100 0.127 0.000 0.925 140 R CB 1.671 31.886 30.300 -0.141 0.000 1.205 140 R HN -0.057 nan 8.270 nan 0.000 0.436 141 I N 5.240 125.798 120.570 -0.019 0.000 2.382 141 I HA 0.301 4.447 4.170 -0.039 0.000 0.285 141 I C -0.237 175.850 176.117 -0.049 0.000 1.007 141 I CA -0.760 60.398 61.300 -0.235 0.000 1.142 141 I CB 1.808 39.287 38.000 -0.869 0.000 1.289 141 I HN 0.424 nan 8.210 nan 0.000 0.453 142 M N 6.218 125.811 119.600 -0.012 0.000 2.664 142 M HA 0.428 4.885 4.480 -0.039 0.000 0.332 142 M C 0.018 176.406 176.300 0.146 0.000 1.354 142 M CA -0.224 55.145 55.300 0.114 0.000 1.399 142 M CB 0.110 32.809 32.600 0.165 0.000 1.224 142 M HN 0.546 nan 8.290 nan 0.000 0.479 143 A N 2.330 125.245 122.820 0.159 0.000 2.337 143 A HA 0.813 5.110 4.320 -0.039 0.000 0.329 143 A C -0.052 177.605 177.584 0.121 0.000 1.146 143 A CA -0.502 51.588 52.037 0.088 0.000 0.800 143 A CB 0.892 19.917 19.000 0.043 0.000 1.220 143 A HN 0.558 nan 8.150 nan 0.000 0.472 144 T N 3.501 118.068 114.554 0.022 0.000 2.767 144 T HA 0.498 4.824 4.350 -0.039 0.000 0.284 144 T C -0.252 174.281 174.700 -0.280 0.000 0.973 144 T CA -0.102 61.932 62.100 -0.110 0.000 0.996 144 T CB 0.324 69.093 68.868 -0.165 0.000 0.927 144 T HN 0.402 nan 8.240 nan 0.000 0.456 145 I N 4.665 125.037 120.570 -0.331 0.000 2.355 145 I HA 0.397 4.543 4.170 -0.039 0.000 0.288 145 I C -0.019 175.716 176.117 -0.637 0.000 0.999 145 I CA -0.795 60.191 61.300 -0.524 0.000 1.163 145 I CB 1.297 38.965 38.000 -0.553 0.000 1.316 145 I HN 0.587 nan 8.210 nan 0.000 0.454 146 I N 6.354 126.537 120.570 -0.645 0.000 2.312 146 I HA 0.134 4.280 4.170 -0.039 0.000 0.291 146 I C -0.240 175.582 176.117 -0.493 0.000 1.031 146 I CA -0.595 60.394 61.300 -0.518 0.000 1.293 146 I CB 0.407 37.994 38.000 -0.688 0.000 1.403 146 I HN 0.377 nan 8.210 nan 0.000 0.484 147 Y N 5.821 126.056 120.300 -0.108 0.000 3.007 147 Y HA 0.244 4.768 4.550 -0.043 0.000 0.390 147 Y C 0.565 176.448 175.900 -0.028 0.000 1.065 147 Y CA -0.051 58.005 58.100 -0.072 0.000 1.845 147 Y CB -0.399 38.022 38.460 -0.064 0.000 1.828 147 Y HN 0.446 nan 8.280 nan 0.000 0.458 148 K N 0.229 120.656 120.400 0.045 0.000 2.535 148 K HA 0.162 4.459 4.320 -0.039 0.000 0.251 148 K C -1.511 175.121 176.600 0.053 0.000 0.942 148 K CA -0.691 55.650 56.287 0.090 0.000 0.798 148 K CB 1.236 33.856 32.500 0.200 0.000 1.267 148 K HN -0.119 nan 8.250 nan 0.000 0.434 149 D N 4.796 125.248 120.400 0.087 0.000 2.508 149 D HA 0.171 4.787 4.640 -0.039 0.000 0.224 149 D C -0.425 175.960 176.300 0.143 0.000 1.171 149 D CA 0.005 54.064 54.000 0.099 0.000 1.006 149 D CB -0.142 40.720 40.800 0.103 0.000 1.073 149 D HN 0.428 nan 8.370 nan 0.000 0.513 150 I N 2.833 123.491 120.570 0.147 0.000 2.325 150 I HA 0.014 4.160 4.170 -0.039 0.000 0.291 150 I C 1.014 177.234 176.117 0.173 0.000 1.019 150 I CA -0.669 60.756 61.300 0.208 0.000 1.302 150 I CB 0.911 39.087 38.000 0.293 0.000 1.401 150 I HN 0.230 nan 8.210 nan 0.000 0.485 151 H N 6.785 125.920 119.070 0.108 0.000 3.184 151 H HA 0.062 4.594 4.556 -0.039 0.000 0.274 151 H C -1.102 174.240 175.328 0.023 0.000 0.962 151 H CA 0.042 56.140 56.048 0.083 0.000 1.441 151 H CB 0.341 30.150 29.762 0.078 0.000 1.518 151 H HN 0.582 nan 8.280 nan 0.000 0.539 152 C N 5.031 124.029 119.300 -0.503 0.000 2.493 152 C HA 0.110 4.547 4.460 -0.039 0.000 0.326 152 C C 1.160 175.791 174.990 -0.599 0.000 1.200 152 C CA -0.643 58.047 59.018 -0.548 0.000 1.739 152 C CB 1.389 28.788 27.740 -0.568 0.000 2.300 152 C HN 0.902 nan 8.230 nan 0.000 0.500 153 D N 0.357 120.523 120.400 -0.390 0.000 2.338 153 D HA 0.126 4.742 4.640 -0.039 0.000 0.208 153 D C 0.231 176.511 176.300 -0.034 0.000 0.997 153 D CA 0.197 54.112 54.000 -0.142 0.000 0.880 153 D CB 0.184 40.945 40.800 -0.066 0.000 0.980 153 D HN 0.275 nan 8.370 nan 0.000 0.509 154 V N 0.351 120.151 119.914 -0.190 0.000 2.555 154 V HA 0.493 4.590 4.120 -0.039 0.000 0.302 154 V C -1.568 174.364 176.094 -0.270 0.000 1.038 154 V CA -0.840 61.422 62.300 -0.064 0.000 0.887 154 V CB 1.302 33.103 31.823 -0.038 0.000 0.991 154 V HN -0.039 nan 8.190 nan 0.000 0.434 155 F N 4.963 124.964 119.950 0.083 0.000 2.556 155 F HA 0.508 5.012 4.527 -0.039 0.000 0.327 155 F C -0.226 175.686 175.800 0.187 0.000 1.059 155 F CA -0.905 57.187 58.000 0.154 0.000 0.953 155 F CB 1.560 40.641 39.000 0.135 0.000 1.227 155 F HN 0.502 nan 8.300 nan 0.000 0.478 156 F N 5.426 125.562 119.950 0.309 0.000 2.467 156 F HA 0.283 4.787 4.527 -0.038 0.000 0.362 156 F C -1.150 174.737 175.800 0.146 0.000 1.090 156 F CA -2.069 56.058 58.000 0.212 0.000 1.202 156 F CB 0.779 39.915 39.000 0.227 0.000 1.113 156 F HN 0.277 nan 8.300 nan 0.000 0.541 157 P HA -0.188 nan 4.420 nan 0.000 0.217 157 P C -0.147 177.030 177.300 -0.205 0.000 1.148 157 P CA 1.314 64.233 63.100 -0.303 0.000 0.828 157 P CB 0.471 31.934 31.700 -0.395 0.000 0.783 158 L N -0.715 120.406 121.223 -0.171 0.000 2.410 158 L HA 0.347 4.663 4.340 -0.039 0.000 0.270 158 L C 0.049 176.956 176.870 0.062 0.000 0.983 158 L CA -0.684 54.110 54.840 -0.077 0.000 0.822 158 L CB 2.253 44.169 42.059 -0.239 0.000 1.285 158 L HN -0.384 nan 8.230 nan 0.000 0.409 159 K N 5.589 125.870 120.400 -0.198 0.000 2.502 159 K HA 0.090 4.387 4.320 -0.039 0.000 0.244 159 K C 0.752 177.347 176.600 -0.009 0.000 1.249 159 K CA -0.076 55.910 56.287 -0.503 0.000 1.193 159 K CB -0.089 32.153 32.500 -0.431 0.000 1.674 159 K HN 0.602 nan 8.250 nan 0.000 0.302 160 F N 0.045 119.869 119.950 -0.211 0.000 2.269 160 F HA -0.128 4.374 4.527 -0.042 0.000 0.301 160 F C 1.421 177.084 175.800 -0.228 0.000 1.082 160 F CA 0.724 58.506 58.000 -0.363 0.000 1.360 160 F CB -0.192 38.249 39.000 -0.932 0.000 1.041 160 F HN 0.064 nan 8.300 nan 0.000 0.512 161 R N 0.280 120.308 120.500 -0.787 0.000 2.246 161 R HA 0.072 4.389 4.340 -0.039 0.000 0.199 161 R C -0.223 176.042 176.300 -0.057 0.000 0.984 161 R CA 0.314 55.951 56.100 -0.771 0.000 1.015 161 R CB -0.594 29.022 30.300 -1.141 0.000 0.930 161 R HN 0.249 nan 8.270 nan 0.000 0.475 162 D N 1.446 121.891 120.400 0.076 0.000 2.362 162 D HA -0.014 4.602 4.640 -0.039 0.000 0.242 162 D C 0.871 177.297 176.300 0.209 0.000 1.132 162 D CA 0.008 54.099 54.000 0.153 0.000 0.907 162 D CB 0.844 41.730 40.800 0.145 0.000 1.195 162 D HN -0.119 nan 8.370 nan 0.000 0.429 163 K N 1.439 121.925 120.400 0.143 0.000 2.127 163 K HA -0.256 4.041 4.320 -0.039 0.000 0.208 163 K C 1.455 178.096 176.600 0.069 0.000 1.047 163 K CA 1.644 58.000 56.287 0.114 0.000 0.927 163 K CB 0.056 32.596 32.500 0.068 0.000 0.716 163 K HN 0.604 nan 8.250 nan 0.000 0.450 164 E N -1.175 119.022 120.200 -0.004 0.000 2.204 164 E HA -0.197 4.129 4.350 -0.039 0.000 0.195 164 E C 0.932 177.326 176.600 -0.343 0.000 0.990 164 E CA 1.136 57.408 56.400 -0.212 0.000 0.821 164 E CB -0.290 29.197 29.700 -0.354 0.000 0.750 164 E HN 0.527 nan 8.360 nan 0.000 0.477 165 W N 1.464 122.863 121.300 0.165 0.000 3.132 165 W HA 0.199 4.836 4.660 -0.038 0.000 0.364 165 W C 1.506 178.205 176.519 0.300 0.000 1.129 165 W CA 0.061 57.560 57.345 0.258 0.000 1.815 165 W CB 0.773 30.464 29.460 0.385 0.000 1.099 165 W HN 0.066 nan 8.180 nan 0.000 0.605 166 S N -0.530 115.401 115.700 0.384 0.000 2.727 166 S HA -0.076 4.371 4.470 -0.039 0.000 0.226 166 S C 1.375 176.120 174.600 0.242 0.000 0.963 166 S CA 0.862 59.264 58.200 0.336 0.000 0.950 166 S CB -0.595 62.752 63.200 0.246 0.000 0.779 166 S HN 0.144 nan 8.310 nan 0.000 0.532 167 S N -0.573 115.258 115.700 0.219 0.000 2.520 167 S HA 0.269 4.716 4.470 -0.039 0.000 0.219 167 S C 1.222 175.894 174.600 0.121 0.000 1.028 167 S CA 0.211 58.491 58.200 0.134 0.000 0.921 167 S CB -0.156 63.092 63.200 0.081 0.000 0.844 167 S HN 0.331 nan 8.310 nan 0.000 0.495 168 V N -0.085 119.935 119.914 0.176 0.000 2.523 168 V HA 0.230 4.326 4.120 -0.039 0.000 0.226 168 V C 0.550 176.620 176.094 -0.039 0.000 1.107 168 V CA -0.104 62.195 62.300 -0.001 0.000 1.121 168 V CB -0.994 30.844 31.823 0.024 0.000 0.753 168 V HN 0.551 nan 8.190 nan 0.000 0.497 169 W N 2.598 124.092 121.300 0.325 0.000 2.446 169 W HA 0.366 5.001 4.660 -0.042 0.000 0.316 169 W C 0.156 176.928 176.519 0.421 0.000 1.376 169 W CA -0.129 57.462 57.345 0.410 0.000 1.300 169 W CB 0.169 29.963 29.460 0.556 0.000 1.351 169 W HN 0.087 nan 8.180 nan 0.000 0.530 170 K N 3.575 124.262 120.400 0.479 0.000 2.316 170 K HA 0.331 4.627 4.320 -0.039 0.000 0.251 170 K C -0.789 175.704 176.600 -0.178 0.000 0.934 170 K CA -1.393 54.972 56.287 0.130 0.000 0.802 170 K CB 2.246 34.768 32.500 0.037 0.000 1.171 170 K HN 0.359 nan 8.250 nan 0.000 0.426 171 K N 2.772 122.746 120.400 -0.710 0.000 2.276 171 K HA 0.093 4.389 4.320 -0.039 0.000 0.285 171 K C -0.336 175.984 176.600 -0.467 0.000 1.062 171 K CA -0.269 55.344 56.287 -1.124 0.000 0.918 171 K CB 0.735 32.298 32.500 -1.561 0.000 1.055 171 K HN 0.341 nan 8.250 nan 0.000 0.477 172 E N 3.229 123.227 120.200 -0.337 0.000 2.349 172 E HA 0.098 4.425 4.350 -0.039 0.000 0.262 172 E C -0.417 176.097 176.600 -0.143 0.000 1.088 172 E CA -0.302 55.990 56.400 -0.179 0.000 0.899 172 E CB 0.797 30.416 29.700 -0.136 0.000 1.044 172 E HN 0.504 nan 8.360 nan 0.000 0.420 173 K N 1.272 121.623 120.400 -0.082 0.000 2.494 173 K HA -0.086 4.210 4.320 -0.039 0.000 0.273 173 K C 1.339 177.906 176.600 -0.054 0.000 0.970 173 K CA -0.031 56.231 56.287 -0.043 0.000 0.963 173 K CB 0.400 32.891 32.500 -0.014 0.000 0.913 173 K HN 0.486 nan 8.250 nan 0.000 0.502 174 H N 1.725 120.712 119.070 -0.137 0.000 2.422 174 H HA -0.127 4.391 4.556 -0.064 0.000 0.298 174 H C 1.286 176.542 175.328 -0.120 0.000 1.098 174 H CA 1.995 57.918 56.048 -0.209 0.000 1.315 174 H CB 0.413 29.840 29.762 -0.559 0.000 1.382 174 H HN 0.592 nan 8.280 nan 0.000 0.523 175 S N 0.660 116.382 115.700 0.036 0.000 2.359 175 S HA -0.163 4.284 4.470 -0.039 0.000 0.222 175 S C 1.716 176.326 174.600 0.016 0.000 1.038 175 S CA 1.528 59.749 58.200 0.035 0.000 1.051 175 S CB -0.266 62.951 63.200 0.028 0.000 0.944 175 S HN 0.535 nan 8.310 nan 0.000 0.433 176 D N 1.473 121.874 120.400 0.002 0.000 2.116 176 D HA -0.129 4.487 4.640 -0.039 0.000 0.193 176 D C 1.947 178.269 176.300 0.038 0.000 0.998 176 D CA 0.792 54.805 54.000 0.023 0.000 0.836 176 D CB -0.633 40.167 40.800 0.001 0.000 0.951 176 D HN 0.282 nan 8.370 nan 0.000 0.449 177 L N 0.914 122.109 121.223 -0.048 0.000 1.955 177 L HA -0.247 4.069 4.340 -0.039 0.000 0.213 177 L C 2.317 179.206 176.870 0.033 0.000 1.072 177 L CA 1.758 56.572 54.840 -0.044 0.000 0.755 177 L CB -0.218 41.714 42.059 -0.212 0.000 0.888 177 L HN -0.061 nan 8.230 nan 0.000 0.432 178 E N -0.354 119.822 120.200 -0.039 0.000 2.086 178 E HA -0.300 4.027 4.350 -0.039 0.000 0.200 178 E C 2.254 178.854 176.600 0.001 0.000 1.012 178 E CA 1.975 58.373 56.400 -0.003 0.000 0.812 178 E CB -0.188 29.536 29.700 0.040 0.000 0.743 178 E HN 0.736 nan 8.360 nan 0.000 0.453 179 S N -0.077 115.647 115.700 0.040 0.000 2.353 179 S HA -0.244 4.202 4.470 -0.039 0.000 0.222 179 S C 1.830 176.471 174.600 0.068 0.000 1.035 179 S CA 1.207 59.432 58.200 0.042 0.000 1.025 179 S CB -0.855 62.385 63.200 0.068 0.000 0.902 179 S HN 0.533 nan 8.310 nan 0.000 0.440 180 W N 1.770 123.052 121.300 -0.030 0.000 2.318 180 W HA -0.072 4.555 4.660 -0.056 0.000 0.313 180 W C 2.146 178.660 176.519 -0.009 0.000 1.221 180 W CA 1.705 59.059 57.345 0.014 0.000 1.266 180 W CB -0.507 28.971 29.460 0.030 0.000 1.150 180 W HN 0.183 nan 8.180 nan 0.000 0.496 181 V N 1.154 121.148 119.914 0.134 0.000 3.510 181 V HA 0.048 4.144 4.120 -0.039 0.000 0.270 181 V C 2.047 177.717 176.094 -0.705 0.000 1.201 181 V CA 1.438 63.659 62.300 -0.132 0.000 1.166 181 V CB -0.994 30.824 31.823 -0.008 0.000 0.825 181 V HN 0.577 nan 8.190 nan 0.000 0.484 182 G N 1.308 109.755 108.800 -0.589 0.000 2.413 182 G HA2 -0.377 3.560 3.960 -0.039 0.000 0.259 182 G HA3 -0.377 3.560 3.960 -0.039 0.000 0.259 182 G C 0.685 175.306 174.900 -0.466 0.000 1.003 182 G CA 1.249 45.945 45.100 -0.674 0.000 0.629 182 G HN 0.824 nan 8.290 nan 0.000 0.548 183 T N -2.080 112.208 114.554 -0.443 0.000 2.918 183 T HA 0.662 4.988 4.350 -0.039 0.000 0.286 183 T C -0.071 174.560 174.700 -0.115 0.000 1.026 183 T CA 0.031 61.991 62.100 -0.234 0.000 1.031 183 T CB 2.481 71.203 68.868 -0.242 0.000 1.046 183 T HN 0.491 nan 8.240 nan 0.000 0.479 184 K N 1.338 121.710 120.400 -0.047 0.000 2.382 184 K HA 0.495 4.791 4.320 -0.039 0.000 0.275 184 K C -0.959 175.665 176.600 0.040 0.000 1.009 184 K CA -0.458 55.838 56.287 0.016 0.000 0.970 184 K CB 0.263 32.778 32.500 0.024 0.000 0.934 184 K HN 0.549 nan 8.250 nan 0.000 0.479 185 V N 4.904 124.888 119.914 0.117 0.000 2.962 185 V HA 0.373 4.470 4.120 -0.039 0.000 0.313 185 V C -2.413 173.829 176.094 0.247 0.000 1.099 185 V CA -2.303 60.080 62.300 0.138 0.000 0.971 185 V CB 1.601 33.461 31.823 0.062 0.000 1.028 185 V HN 0.833 nan 8.190 nan 0.000 0.430 186 P HA 0.130 nan 4.420 nan 0.000 0.264 186 P C -0.713 176.774 177.300 0.312 0.000 1.193 186 P CA 0.418 63.660 63.100 0.238 0.000 0.763 186 P CB 0.097 31.964 31.700 0.278 0.000 0.810 187 H N 1.669 120.692 119.070 -0.078 0.000 2.525 187 H HA 0.501 5.034 4.556 -0.038 0.000 0.340 187 H C 0.835 176.116 175.328 -0.080 0.000 1.168 187 H CA -0.186 55.684 56.048 -0.297 0.000 1.247 187 H CB 0.786 30.232 29.762 -0.528 0.000 1.568 187 H HN 0.716 nan 8.280 nan 0.000 0.536 188 G N 2.085 110.948 108.800 0.105 0.000 2.804 188 G HA2 -0.284 3.652 3.960 -0.039 0.000 0.230 188 G HA3 -0.284 3.652 3.960 -0.039 0.000 0.230 188 G C -0.696 174.179 174.900 -0.042 0.000 1.386 188 G CA -0.003 45.049 45.100 -0.080 0.000 0.875 188 G HN 0.912 nan 8.290 nan 0.000 0.557 189 K N -1.046 119.286 120.400 -0.113 0.000 2.237 189 K HA 0.585 4.881 4.320 -0.039 0.000 0.270 189 K C -0.538 175.914 176.600 -0.248 0.000 1.015 189 K CA -0.494 55.690 56.287 -0.172 0.000 0.949 189 K CB 0.908 33.314 32.500 -0.158 0.000 0.976 189 K HN 0.426 nan 8.250 nan 0.000 0.472 190 I N 2.563 122.856 120.570 -0.462 0.000 2.410 190 I HA 0.184 4.330 4.170 -0.039 0.000 0.286 190 I C -0.727 175.046 176.117 -0.574 0.000 1.009 190 I CA -0.513 60.439 61.300 -0.580 0.000 1.111 190 I CB 1.249 38.708 38.000 -0.902 0.000 1.262 190 I HN 0.749 nan 8.210 nan 0.000 0.443 191 N N 4.767 123.306 118.700 -0.268 0.000 2.438 191 N HA 0.433 5.150 4.740 -0.039 0.000 0.282 191 N C -0.775 174.707 175.510 -0.046 0.000 1.037 191 N CA -0.243 52.730 53.050 -0.127 0.000 0.942 191 N CB 1.122 39.556 38.487 -0.088 0.000 1.136 191 N HN 0.628 nan 8.380 nan 0.000 0.481 192 E N 3.264 123.506 120.200 0.069 0.000 2.642 192 E HA 0.117 4.444 4.350 -0.039 0.000 0.284 192 E C -1.385 175.305 176.600 0.149 0.000 1.039 192 E CA -0.550 55.942 56.400 0.153 0.000 0.777 192 E CB 0.070 29.965 29.700 0.325 0.000 1.473 192 E HN 0.666 nan 8.360 nan 0.000 0.388 193 D N 3.251 123.668 120.400 0.029 0.000 2.746 193 D HA -0.202 4.414 4.640 -0.039 0.000 0.241 193 D C 0.757 176.872 176.300 -0.307 0.000 1.140 193 D CA 1.819 55.785 54.000 -0.057 0.000 0.707 193 D CB -1.375 39.447 40.800 0.035 0.000 1.034 193 D HN 0.964 nan 8.370 nan 0.000 0.423 194 G N -1.324 107.288 108.800 -0.313 0.000 2.399 194 G HA2 -0.297 3.640 3.960 -0.039 0.000 0.216 194 G HA3 -0.297 3.640 3.960 -0.039 0.000 0.216 194 G C 0.229 174.849 174.900 -0.467 0.000 1.096 194 G CA -0.024 44.774 45.100 -0.503 0.000 0.650 194 G HN 0.402 nan 8.290 nan 0.000 0.512 195 F N 2.082 122.046 119.950 0.024 0.000 2.377 195 F HA 0.697 5.199 4.527 -0.042 0.000 0.328 195 F C 0.166 175.977 175.800 0.019 0.000 1.094 195 F CA -1.142 56.862 58.000 0.006 0.000 1.093 195 F CB 0.874 39.846 39.000 -0.047 0.000 1.214 195 F HN -0.153 nan 8.300 nan 0.000 0.518 196 D N 1.092 121.610 120.400 0.197 0.000 2.233 196 D HA 0.317 4.934 4.640 -0.039 0.000 0.240 196 D C -0.857 175.555 176.300 0.185 0.000 1.074 196 D CA 0.062 54.131 54.000 0.115 0.000 0.838 196 D CB 1.479 42.344 40.800 0.108 0.000 1.124 196 D HN 0.542 nan 8.370 nan 0.000 0.475 197 Y N -0.422 119.869 120.300 -0.015 0.000 2.818 197 Y HA 0.749 5.270 4.550 -0.049 0.000 0.322 197 Y C -0.929 174.854 175.900 -0.195 0.000 1.323 197 Y CA -1.014 56.973 58.100 -0.188 0.000 1.090 197 Y CB 1.637 39.869 38.460 -0.379 0.000 1.328 197 Y HN 0.231 nan 8.280 nan 0.000 0.482 198 E N 0.162 120.311 120.200 -0.085 0.000 2.389 198 E HA 0.377 4.703 4.350 -0.039 0.000 0.281 198 E C -2.295 174.117 176.600 -0.314 0.000 1.072 198 E CA -0.702 55.557 56.400 -0.234 0.000 0.845 198 E CB 1.652 31.398 29.700 0.077 0.000 1.239 198 E HN 0.505 nan 8.360 nan 0.000 0.434 199 F N 1.591 121.569 119.950 0.046 0.000 2.404 199 F HA 0.485 5.017 4.527 0.008 0.000 0.339 199 F C 0.490 176.312 175.800 0.037 0.000 1.105 199 F CA -0.274 57.688 58.000 -0.063 0.000 1.087 199 F CB 1.287 40.110 39.000 -0.296 0.000 1.143 199 F HN 0.206 nan 8.300 nan 0.000 0.491 200 E N 2.606 122.968 120.200 0.270 0.000 2.383 200 E HA 0.492 4.818 4.350 -0.039 0.000 0.275 200 E C -1.366 175.391 176.600 0.261 0.000 0.918 200 E CA -1.038 55.519 56.400 0.262 0.000 0.764 200 E CB 3.386 33.407 29.700 0.535 0.000 1.252 200 E HN 0.574 nan 8.360 nan 0.000 0.449 201 M N 2.173 121.829 119.600 0.094 0.000 2.197 201 M HA 0.396 4.852 4.480 -0.039 0.000 0.301 201 M C -2.123 174.130 176.300 -0.078 0.000 0.987 201 M CA -0.540 54.783 55.300 0.039 0.000 0.921 201 M CB 1.141 33.682 32.600 -0.098 0.000 1.569 201 M HN 0.496 nan 8.290 nan 0.000 0.431 202 W N 2.798 124.125 121.300 0.046 0.000 2.551 202 W HA 0.709 5.344 4.660 -0.042 0.000 0.330 202 W C -0.032 176.645 176.519 0.263 0.000 1.063 202 W CA -0.095 57.367 57.345 0.195 0.000 1.222 202 W CB 1.933 31.523 29.460 0.218 0.000 1.349 202 W HN 0.602 nan 8.180 nan 0.000 0.536 203 T N 0.206 115.050 114.554 0.484 0.000 2.883 203 T HA 0.894 5.221 4.350 -0.039 0.000 0.301 203 T C -0.867 173.899 174.700 0.110 0.000 1.158 203 T CA -1.237 61.036 62.100 0.289 0.000 1.007 203 T CB 2.288 71.190 68.868 0.058 0.000 1.186 203 T HN 0.613 nan 8.240 nan 0.000 0.499 204 R N 0.390 120.763 120.500 -0.213 0.000 2.808 204 R HA 0.750 5.066 4.340 -0.039 0.000 0.272 204 R C -1.776 174.371 176.300 -0.256 0.000 0.995 204 R CA -0.940 54.860 56.100 -0.500 0.000 0.917 204 R CB 1.116 30.657 30.300 -1.265 0.000 1.217 204 R HN 0.421 nan 8.270 nan 0.000 0.471 205 D N 2.174 122.453 120.400 -0.202 0.000 2.280 205 D HA 0.230 4.847 4.640 -0.039 0.000 0.243 205 D C 0.054 176.288 176.300 -0.109 0.000 1.129 205 D CA -0.342 53.594 54.000 -0.107 0.000 0.848 205 D CB 1.228 41.989 40.800 -0.065 0.000 1.107 205 D HN 0.173 nan 8.370 nan 0.000 0.471 206 L N 0.000 121.182 121.223 -0.069 0.000 2.949 206 L HA 0.000 4.316 4.340 -0.039 0.000 0.249 206 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 206 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502