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 2q4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE SATLKVSDSV PAPSDDAEQL RTAFEXXXXX EDLIISILAH RSAEQRKVIR DATA SEQUENCE QAYHETYGED LLKTLDKELS NDFERAILLW TLEPGERDAL LANEATKRWT DATA SEQUENCE SSNQVLMEVA CTRTSTQLLH ARQAYHARYK KSLEEDVAHH TTGDFRKLLV DATA SEQUENCE SLVTSYRYEG DEVNMTLAKQ EAKLVHEKIK DKHYNDEDVI RILSTRSKAQ DATA SEQUENCE INATFNRYQD DHGEEILKSL EEGDDDDKFL ALLRSTIQCL TRPELYFVDV DATA SEQUENCE LRSAINKTGT DEGALTRIVT TRAEIDLKVI GEEYQRRNSI PLEKAITKDT DATA SEQUENCE RGDYEKMLVA LLGEDDA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.011 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 2 A N 2.106 124.937 122.820 0.017 0.000 2.327 2 A HA 0.617 4.940 4.320 0.004 0.000 0.283 2 A C 1.176 178.773 177.584 0.021 0.000 1.127 2 A CA 0.529 52.579 52.037 0.023 0.000 0.810 2 A CB 0.374 19.398 19.000 0.039 0.000 1.066 2 A HN 0.607 nan 8.150 nan 0.000 0.492 3 T N 0.707 115.270 114.554 0.016 0.000 3.034 3 T HA 0.108 4.460 4.350 0.004 0.000 0.248 3 T C 0.755 175.468 174.700 0.022 0.000 1.040 3 T CA 0.190 62.293 62.100 0.006 0.000 1.107 3 T CB -0.665 68.188 68.868 -0.025 0.000 0.932 3 T HN 0.623 nan 8.240 nan 0.000 0.474 4 L N 2.770 124.018 121.223 0.041 0.000 2.720 4 L HA 0.084 4.426 4.340 0.004 0.000 0.289 4 L C -0.250 176.681 176.870 0.101 0.000 1.232 4 L CA 0.642 55.527 54.840 0.074 0.000 0.915 4 L CB -0.121 42.045 42.059 0.179 0.000 1.184 4 L HN 0.180 nan 8.230 nan 0.000 0.491 5 K N 5.179 125.667 120.400 0.146 0.000 2.292 5 K HA 0.427 4.750 4.320 0.004 0.000 0.270 5 K C -0.962 175.766 176.600 0.213 0.000 1.062 5 K CA -0.713 55.668 56.287 0.156 0.000 0.916 5 K CB 1.306 33.884 32.500 0.131 0.000 1.166 5 K HN 0.432 nan 8.250 nan 0.000 0.458 6 V N 2.137 122.131 119.914 0.133 0.000 2.539 6 V HA 0.124 4.247 4.120 0.004 0.000 0.292 6 V C 0.249 176.383 176.094 0.067 0.000 1.045 6 V CA -0.727 61.649 62.300 0.128 0.000 0.945 6 V CB 1.789 33.676 31.823 0.107 0.000 0.993 6 V HN 0.705 nan 8.190 nan 0.000 0.464 7 S N 3.273 119.011 115.700 0.063 0.000 2.481 7 S HA 0.014 4.487 4.470 0.004 0.000 0.282 7 S C 1.115 175.731 174.600 0.026 0.000 1.243 7 S CA -0.352 57.862 58.200 0.023 0.000 1.078 7 S CB 0.189 63.405 63.200 0.027 0.000 0.916 7 S HN 0.941 nan 8.310 nan 0.000 0.495 8 D N 1.595 122.003 120.400 0.013 0.000 2.403 8 D HA -0.092 4.550 4.640 0.004 0.000 0.227 8 D C 0.277 176.586 176.300 0.015 0.000 0.995 8 D CA 0.393 54.402 54.000 0.015 0.000 0.928 8 D CB 0.094 40.899 40.800 0.008 0.000 0.887 8 D HN 0.309 nan 8.370 nan 0.000 0.529 9 S N 0.065 115.774 115.700 0.016 0.000 2.673 9 S HA 0.379 4.851 4.470 0.004 0.000 0.256 9 S C -1.148 173.466 174.600 0.024 0.000 1.141 9 S CA -0.741 57.469 58.200 0.017 0.000 1.109 9 S CB 0.815 64.021 63.200 0.011 0.000 1.101 9 S HN -0.012 nan 8.310 nan 0.000 0.471 10 V N 6.957 126.890 119.914 0.030 0.000 2.532 10 V HA 0.590 4.712 4.120 0.004 0.000 0.295 10 V C -1.246 174.869 176.094 0.036 0.000 1.041 10 V CA -1.416 60.908 62.300 0.040 0.000 0.926 10 V CB 1.335 33.187 31.823 0.049 0.000 0.992 10 V HN 0.792 nan 8.190 nan 0.000 0.457 11 P HA 0.320 nan 4.420 nan 0.000 0.288 11 P C -0.619 176.702 177.300 0.035 0.000 1.291 11 P CA -0.403 62.719 63.100 0.036 0.000 0.766 11 P CB 0.641 32.366 31.700 0.042 0.000 1.242 12 A N 0.637 123.476 122.820 0.032 0.000 2.363 12 A HA 0.349 4.671 4.320 0.004 0.000 0.270 12 A C -1.119 176.487 177.584 0.037 0.000 1.121 12 A CA -1.258 50.796 52.037 0.028 0.000 0.800 12 A CB -0.363 18.649 19.000 0.020 0.000 1.052 12 A HN 0.412 nan 8.150 nan 0.000 0.493 13 P HA -0.247 nan 4.420 nan 0.000 0.216 13 P C 1.533 178.866 177.300 0.055 0.000 1.153 13 P CA 2.217 65.346 63.100 0.048 0.000 0.858 13 P CB -0.108 31.615 31.700 0.039 0.000 0.789 14 S N -0.667 115.052 115.700 0.032 0.000 2.419 14 S HA -0.152 4.321 4.470 0.004 0.000 0.233 14 S C 1.647 176.267 174.600 0.033 0.000 1.016 14 S CA 1.335 59.544 58.200 0.016 0.000 0.974 14 S CB -1.051 62.139 63.200 -0.017 0.000 0.786 14 S HN 0.097 nan 8.310 nan 0.000 0.492 15 D N 1.531 121.956 120.400 0.042 0.000 2.249 15 D HA 0.021 4.663 4.640 0.004 0.000 0.205 15 D C 1.307 177.657 176.300 0.082 0.000 0.962 15 D CA 0.737 54.770 54.000 0.054 0.000 0.860 15 D CB -0.304 40.522 40.800 0.043 0.000 0.955 15 D HN 0.394 nan 8.370 nan 0.000 0.505 16 D N 1.041 121.496 120.400 0.091 0.000 2.123 16 D HA -0.054 4.589 4.640 0.004 0.000 0.200 16 D C 2.093 178.485 176.300 0.155 0.000 0.976 16 D CA 0.872 54.940 54.000 0.113 0.000 0.831 16 D CB -0.069 40.794 40.800 0.105 0.000 0.974 16 D HN 0.072 nan 8.370 nan 0.000 0.469 17 A N 1.296 124.223 122.820 0.178 0.000 1.908 17 A HA -0.227 4.095 4.320 0.004 0.000 0.218 17 A C 2.076 179.822 177.584 0.270 0.000 1.181 17 A CA 1.581 53.798 52.037 0.300 0.000 0.627 17 A CB -0.546 18.609 19.000 0.259 0.000 0.818 17 A HN 0.217 nan 8.150 nan 0.000 0.445 18 E N -0.364 119.947 120.200 0.184 0.000 2.031 18 E HA -0.244 4.109 4.350 0.004 0.000 0.193 18 E C 2.348 179.043 176.600 0.158 0.000 0.994 18 E CA 1.517 58.029 56.400 0.187 0.000 0.800 18 E CB -0.263 29.506 29.700 0.116 0.000 0.752 18 E HN 0.740 nan 8.360 nan 0.000 0.447 19 Q N 0.482 120.367 119.800 0.141 0.000 2.096 19 Q HA -0.164 4.178 4.340 0.004 0.000 0.204 19 Q C 2.432 178.537 176.000 0.174 0.000 0.982 19 Q CA 1.085 56.969 55.803 0.135 0.000 0.850 19 Q CB -0.191 28.619 28.738 0.121 0.000 0.901 19 Q HN 0.307 nan 8.270 nan 0.000 0.422 20 L N 0.257 121.604 121.223 0.207 0.000 2.046 20 L HA -0.217 4.125 4.340 0.004 0.000 0.208 20 L C 2.632 179.672 176.870 0.283 0.000 1.077 20 L CA 1.158 56.152 54.840 0.257 0.000 0.747 20 L CB -0.324 41.832 42.059 0.162 0.000 0.896 20 L HN 0.143 nan 8.230 nan 0.000 0.432 21 R N -0.072 120.560 120.500 0.222 0.000 2.091 21 R HA -0.149 4.193 4.340 0.004 0.000 0.238 21 R C 2.149 178.489 176.300 0.067 0.000 1.136 21 R CA 2.205 58.327 56.100 0.036 0.000 0.959 21 R CB -0.754 29.283 30.300 -0.439 0.000 0.856 21 R HN 0.204 nan 8.270 nan 0.000 0.437 22 T N -0.042 114.569 114.554 0.095 0.000 2.821 22 T HA -0.009 4.344 4.350 0.004 0.000 0.267 22 T C 1.723 176.502 174.700 0.132 0.000 1.046 22 T CA 1.268 63.422 62.100 0.090 0.000 1.139 22 T CB -0.350 68.567 68.868 0.082 0.000 0.871 22 T HN 0.429 nan 8.240 nan 0.000 0.454 23 A N 0.313 123.252 122.820 0.199 0.000 2.015 23 A HA 0.100 4.422 4.320 0.004 0.000 0.219 23 A C 1.751 179.447 177.584 0.187 0.000 1.163 23 A CA 0.993 53.145 52.037 0.192 0.000 0.646 23 A CB -0.694 18.448 19.000 0.236 0.000 0.806 23 A HN 0.458 nan 8.150 nan 0.000 0.448 24 F N 0.646 120.625 119.950 0.048 0.000 2.569 24 F HA 0.109 4.638 4.527 0.004 0.000 0.295 24 F C 1.478 177.289 175.800 0.019 0.000 1.115 24 F CA 0.401 58.422 58.000 0.037 0.000 1.450 24 F CB -0.115 38.903 39.000 0.030 0.000 1.107 24 F HN 0.427 nan 8.300 nan 0.000 0.563 32 D N 0.781 121.174 120.400 -0.013 0.000 2.309 32 D HA -0.070 4.573 4.640 0.004 0.000 0.212 32 D C 1.624 177.956 176.300 0.054 0.000 0.968 32 D CA 0.613 54.617 54.000 0.008 0.000 0.882 32 D CB 0.223 41.019 40.800 -0.006 0.000 0.918 32 D HN 0.028 nan 8.370 nan 0.000 0.503 33 L N -0.002 121.265 121.223 0.072 0.000 2.168 33 L HA 0.136 4.478 4.340 0.004 0.000 0.203 33 L C 1.702 178.655 176.870 0.138 0.000 1.078 33 L CA 1.076 55.976 54.840 0.100 0.000 0.780 33 L CB -0.116 42.002 42.059 0.099 0.000 0.939 33 L HN 0.017 nan 8.230 nan 0.000 0.451 34 I N -0.700 119.972 120.570 0.169 0.000 2.286 34 I HA -0.269 3.904 4.170 0.004 0.000 0.248 34 I C 2.088 178.307 176.117 0.169 0.000 1.115 34 I CA 0.799 62.233 61.300 0.223 0.000 1.392 34 I CB -0.313 37.851 38.000 0.273 0.000 1.065 34 I HN 0.206 nan 8.210 nan 0.000 0.418 35 I N 0.699 121.353 120.570 0.141 0.000 2.333 35 I HA -0.172 4.000 4.170 0.004 0.000 0.246 35 I C 2.794 178.927 176.117 0.028 0.000 1.106 35 I CA 1.559 62.892 61.300 0.055 0.000 1.411 35 I CB -1.317 36.709 38.000 0.043 0.000 1.082 35 I HN 0.287 nan 8.210 nan 0.000 0.420 36 S N 0.278 116.045 115.700 0.111 0.000 2.500 36 S HA -0.009 4.464 4.470 0.004 0.000 0.239 36 S C 1.747 176.492 174.600 0.242 0.000 0.989 36 S CA 0.678 59.002 58.200 0.207 0.000 0.951 36 S CB -0.351 62.933 63.200 0.141 0.000 0.759 36 S HN 0.413 nan 8.310 nan 0.000 0.523 37 I N 0.050 120.716 120.570 0.161 0.000 3.578 37 I HA 0.148 4.321 4.170 0.004 0.000 0.238 37 I C 2.149 178.357 176.117 0.151 0.000 1.080 37 I CA 0.188 61.585 61.300 0.161 0.000 1.538 37 I CB -0.258 37.831 38.000 0.148 0.000 1.477 37 I HN 0.185 nan 8.210 nan 0.000 0.464 38 L N 1.144 122.452 121.223 0.142 0.000 2.191 38 L HA -0.118 4.224 4.340 0.004 0.000 0.212 38 L C 2.238 179.221 176.870 0.190 0.000 1.103 38 L CA 1.048 56.023 54.840 0.225 0.000 0.769 38 L CB -0.565 41.656 42.059 0.269 0.000 0.908 38 L HN 0.277 nan 8.230 nan 0.000 0.438 39 A N -1.938 120.777 122.820 -0.175 0.000 2.291 39 A HA -0.021 4.301 4.320 0.004 0.000 0.220 39 A C 0.923 178.134 177.584 -0.623 0.000 1.262 39 A CA 0.365 52.072 52.037 -0.550 0.000 0.867 39 A CB -0.507 18.083 19.000 -0.684 0.000 0.888 39 A HN 0.445 nan 8.150 nan 0.000 0.487 40 H N -1.156 117.966 119.070 0.086 0.000 3.297 40 H HA 0.226 4.784 4.556 0.004 0.000 0.254 40 H C 0.013 175.416 175.328 0.124 0.000 1.192 40 H CA -0.278 55.820 56.048 0.084 0.000 1.058 40 H CB 0.371 30.161 29.762 0.047 0.000 1.777 40 H HN 0.287 nan 8.280 nan 0.000 0.696 41 R N 1.016 121.672 120.500 0.260 0.000 2.797 41 R HA 0.484 4.827 4.340 0.004 0.000 0.251 41 R C 0.660 177.075 176.300 0.192 0.000 1.107 41 R CA -0.397 55.822 56.100 0.198 0.000 1.084 41 R CB 1.508 31.907 30.300 0.166 0.000 1.205 41 R HN 0.209 nan 8.270 nan 0.000 0.515 42 S N -0.750 115.008 115.700 0.096 0.000 2.758 42 S HA 0.437 4.910 4.470 0.004 0.000 0.292 42 S C 1.159 175.723 174.600 -0.061 0.000 1.131 42 S CA -0.192 58.030 58.200 0.036 0.000 0.997 42 S CB 1.384 64.599 63.200 0.024 0.000 1.111 42 S HN 0.602 nan 8.310 nan 0.000 0.552 43 A N 0.566 123.311 122.820 -0.125 0.000 1.908 43 A HA -0.096 4.227 4.320 0.004 0.000 0.218 43 A C 2.171 179.677 177.584 -0.131 0.000 1.181 43 A CA 1.559 53.480 52.037 -0.193 0.000 0.627 43 A CB -1.020 17.869 19.000 -0.185 0.000 0.818 43 A HN 0.823 nan 8.150 nan 0.000 0.445 44 E N -0.055 120.097 120.200 -0.080 0.000 2.006 44 E HA -0.189 4.164 4.350 0.004 0.000 0.192 44 E C 2.282 178.860 176.600 -0.037 0.000 0.993 44 E CA 1.465 57.832 56.400 -0.056 0.000 0.808 44 E CB -0.659 29.020 29.700 -0.035 0.000 0.764 44 E HN 0.784 nan 8.360 nan 0.000 0.449 45 Q N 0.346 120.137 119.800 -0.015 0.000 2.156 45 Q HA -0.202 4.140 4.340 0.004 0.000 0.211 45 Q C 2.285 178.288 176.000 0.006 0.000 0.995 45 Q CA 1.591 57.399 55.803 0.008 0.000 0.877 45 Q CB -0.277 28.481 28.738 0.033 0.000 0.920 45 Q HN 0.169 nan 8.270 nan 0.000 0.416 46 R N 0.616 121.106 120.500 -0.017 0.000 2.066 46 R HA -0.078 4.264 4.340 0.004 0.000 0.232 46 R C 2.305 178.574 176.300 -0.051 0.000 1.131 46 R CA 1.069 57.151 56.100 -0.029 0.000 0.955 46 R CB -0.231 30.017 30.300 -0.086 0.000 0.851 46 R HN 0.173 nan 8.270 nan 0.000 0.432 47 K N 0.861 121.217 120.400 -0.074 0.000 2.015 47 K HA -0.186 4.136 4.320 0.004 0.000 0.216 47 K C 2.010 178.590 176.600 -0.034 0.000 1.052 47 K CA 1.981 58.225 56.287 -0.071 0.000 0.937 47 K CB -0.166 32.288 32.500 -0.078 0.000 0.719 47 K HN -0.020 nan 8.250 nan 0.000 0.446 48 V N 1.839 121.743 119.914 -0.017 0.000 2.324 48 V HA -0.316 3.806 4.120 0.004 0.000 0.250 48 V C 2.365 178.476 176.094 0.029 0.000 1.060 48 V CA 2.028 64.331 62.300 0.005 0.000 1.042 48 V CB -0.441 31.387 31.823 0.009 0.000 0.650 48 V HN 0.364 nan 8.190 nan 0.000 0.450 49 I N -0.382 120.208 120.570 0.033 0.000 2.068 49 I HA -0.365 3.807 4.170 0.004 0.000 0.238 49 I C 2.853 179.027 176.117 0.095 0.000 1.046 49 I CA 2.142 63.483 61.300 0.067 0.000 1.306 49 I CB -0.416 37.615 38.000 0.052 0.000 1.023 49 I HN 0.270 nan 8.210 nan 0.000 0.399 50 R N -0.002 120.514 120.500 0.026 0.000 2.113 50 R HA -0.297 4.045 4.340 0.004 0.000 0.244 50 R C 2.259 178.628 176.300 0.115 0.000 1.142 50 R CA 2.045 58.155 56.100 0.017 0.000 0.953 50 R CB -0.594 29.670 30.300 -0.061 0.000 0.860 50 R HN 0.366 nan 8.270 nan 0.000 0.438 51 Q N 0.998 120.837 119.800 0.066 0.000 2.014 51 Q HA -0.163 4.180 4.340 0.004 0.000 0.207 51 Q C 1.944 178.014 176.000 0.117 0.000 0.993 51 Q CA 2.448 58.296 55.803 0.075 0.000 0.850 51 Q CB -0.483 28.273 28.738 0.029 0.000 0.916 51 Q HN 0.370 nan 8.270 nan 0.000 0.417 52 A N -1.125 121.753 122.820 0.097 0.000 2.066 52 A HA -0.107 4.216 4.320 0.004 0.000 0.218 52 A C 1.930 179.570 177.584 0.094 0.000 1.157 52 A CA 1.181 53.260 52.037 0.069 0.000 0.670 52 A CB -0.820 18.207 19.000 0.046 0.000 0.804 52 A HN 0.618 nan 8.150 nan 0.000 0.453 53 Y N -0.633 119.697 120.300 0.051 0.000 2.243 53 Y HA -0.130 4.423 4.550 0.004 0.000 0.293 53 Y C 2.295 178.266 175.900 0.118 0.000 1.124 53 Y CA 2.019 60.179 58.100 0.100 0.000 1.159 53 Y CB -0.485 38.021 38.460 0.077 0.000 1.008 53 Y HN 0.545 nan 8.280 nan 0.000 0.527 54 H N 0.122 119.356 119.070 0.273 0.000 2.389 54 H HA -0.085 4.473 4.556 0.004 0.000 0.299 54 H C 1.908 177.266 175.328 0.048 0.000 1.081 54 H CA 2.193 58.346 56.048 0.175 0.000 1.345 54 H CB 0.081 29.906 29.762 0.105 0.000 1.393 54 H HN 0.489 nan 8.280 nan 0.000 0.520 55 E N -0.730 119.485 120.200 0.026 0.000 2.031 55 E HA -0.151 4.201 4.350 0.004 0.000 0.193 55 E C 2.132 178.615 176.600 -0.194 0.000 0.994 55 E CA 1.714 58.070 56.400 -0.073 0.000 0.800 55 E CB -0.128 29.552 29.700 -0.033 0.000 0.752 55 E HN 0.475 nan 8.360 nan 0.000 0.447 56 T N 0.526 114.912 114.554 -0.280 0.000 2.622 56 T HA -0.175 4.177 4.350 0.004 0.000 0.266 56 T C 1.382 175.699 174.700 -0.638 0.000 1.047 56 T CA 1.537 63.314 62.100 -0.538 0.000 1.159 56 T CB -0.373 67.989 68.868 -0.843 0.000 0.863 56 T HN 0.216 nan 8.240 nan 0.000 0.422 57 Y N 0.617 120.744 120.300 -0.289 0.000 2.458 57 Y HA 0.460 5.013 4.550 0.004 0.000 0.256 57 Y C 1.583 177.355 175.900 -0.212 0.000 1.159 57 Y CA -0.722 57.226 58.100 -0.253 0.000 1.261 57 Y CB -0.260 37.995 38.460 -0.342 0.000 1.119 57 Y HN 0.314 nan 8.280 nan 0.000 0.524 58 G N 1.949 110.623 108.800 -0.211 0.000 2.325 58 G HA2 -0.243 3.719 3.960 0.004 0.000 0.274 58 G HA3 -0.243 3.719 3.960 0.004 0.000 0.274 58 G C -0.208 174.551 174.900 -0.236 0.000 0.921 58 G CA 0.957 45.834 45.100 -0.371 0.000 1.340 58 G HN 0.468 nan 8.290 nan 0.000 0.447 59 E N 0.381 120.449 120.200 -0.220 0.000 3.786 59 E HA 0.148 4.500 4.350 0.004 0.000 0.367 59 E C -1.324 175.534 176.600 0.429 0.000 1.072 59 E CA -0.701 55.803 56.400 0.174 0.000 0.852 59 E CB 0.541 30.331 29.700 0.149 0.000 1.231 59 E HN 0.239 nan 8.360 nan 0.000 0.510 60 D N 3.995 124.651 120.400 0.426 0.000 2.371 60 D HA 0.023 4.665 4.640 0.004 0.000 0.256 60 D C 1.063 177.351 176.300 -0.020 0.000 1.193 60 D CA -0.211 53.907 54.000 0.196 0.000 0.881 60 D CB 1.173 41.983 40.800 0.017 0.000 1.143 60 D HN 0.494 nan 8.370 nan 0.000 0.473 61 L N 4.127 125.179 121.223 -0.285 0.000 2.450 61 L HA -0.087 4.256 4.340 0.004 0.000 0.225 61 L C 1.128 177.817 176.870 -0.301 0.000 1.145 61 L CA 1.569 56.061 54.840 -0.579 0.000 0.801 61 L CB -0.119 41.270 42.059 -1.117 0.000 0.924 61 L HN 0.656 nan 8.230 nan 0.000 0.447 62 L N -2.092 119.030 121.223 -0.168 0.000 2.388 62 L HA 0.070 4.413 4.340 0.004 0.000 0.209 62 L C 2.079 178.921 176.870 -0.046 0.000 1.061 62 L CA -0.120 54.664 54.840 -0.094 0.000 0.834 62 L CB -0.557 41.445 42.059 -0.095 0.000 1.029 62 L HN -0.014 nan 8.230 nan 0.000 0.473 63 K N 0.014 120.392 120.400 -0.038 0.000 2.442 63 K HA -0.183 4.140 4.320 0.004 0.000 0.200 63 K C 1.884 178.485 176.600 0.002 0.000 1.045 63 K CA 1.465 57.743 56.287 -0.016 0.000 0.937 63 K CB -0.559 31.942 32.500 0.001 0.000 0.757 63 K HN 0.262 nan 8.250 nan 0.000 0.474 64 T N -0.073 114.486 114.554 0.008 0.000 3.010 64 T HA 0.108 4.460 4.350 0.004 0.000 0.252 64 T C 1.680 176.402 174.700 0.036 0.000 1.047 64 T CA 0.116 62.235 62.100 0.033 0.000 1.140 64 T CB 0.197 69.101 68.868 0.061 0.000 0.885 64 T HN 0.095 nan 8.240 nan 0.000 0.464 65 L N 0.672 121.914 121.223 0.032 0.000 2.529 65 L HA 0.299 4.641 4.340 0.004 0.000 0.223 65 L C 0.777 177.649 176.870 0.003 0.000 1.113 65 L CA 0.035 54.890 54.840 0.025 0.000 0.861 65 L CB 0.020 42.103 42.059 0.040 0.000 1.012 65 L HN 0.169 nan 8.230 nan 0.000 0.461 66 D N 3.241 123.639 120.400 -0.004 0.000 2.383 66 D HA 0.143 4.785 4.640 0.004 0.000 0.245 66 D C -0.325 175.973 176.300 -0.003 0.000 1.263 66 D CA 0.321 54.316 54.000 -0.008 0.000 0.936 66 D CB 0.202 40.989 40.800 -0.020 0.000 1.053 66 D HN 0.315 nan 8.370 nan 0.000 0.507 67 K N 1.795 122.195 120.400 -0.001 0.000 2.597 67 K HA 0.266 4.589 4.320 0.004 0.000 0.282 67 K C 0.240 176.839 176.600 -0.002 0.000 0.975 67 K CA -0.865 55.422 56.287 0.000 0.000 0.867 67 K CB 1.200 33.700 32.500 -0.000 0.000 1.465 67 K HN -0.196 nan 8.250 nan 0.000 0.417 68 E N 0.964 121.164 120.200 -0.001 0.000 1.994 68 E HA -0.024 4.328 4.350 0.004 0.000 0.197 68 E C 0.488 177.081 176.600 -0.013 0.000 0.982 68 E CA 1.049 57.447 56.400 -0.004 0.000 0.855 68 E CB -0.303 29.395 29.700 -0.003 0.000 0.806 68 E HN 0.451 nan 8.360 nan 0.000 0.495 69 L N 1.529 122.744 121.223 -0.013 0.000 2.791 69 L HA -0.025 4.318 4.340 0.004 0.000 0.276 69 L C 0.485 177.342 176.870 -0.021 0.000 1.136 69 L CA 0.847 55.676 54.840 -0.018 0.000 1.008 69 L CB -0.681 41.370 42.059 -0.014 0.000 1.348 69 L HN 0.017 nan 8.230 nan 0.000 0.476 70 S N 2.334 118.015 115.700 -0.032 0.000 2.547 70 S HA 0.472 4.944 4.470 0.004 0.000 0.270 70 S C -0.682 173.882 174.600 -0.058 0.000 1.150 70 S CA -1.107 57.072 58.200 -0.036 0.000 0.850 70 S CB 1.166 64.347 63.200 -0.033 0.000 1.118 70 S HN 0.653 nan 8.310 nan 0.000 0.461 71 N N 2.168 120.838 118.700 -0.051 0.000 2.492 71 N HA 0.109 4.851 4.740 0.004 0.000 0.262 71 N C 0.755 176.191 175.510 -0.124 0.000 1.202 71 N CA 0.319 53.330 53.050 -0.066 0.000 0.926 71 N CB 0.558 39.044 38.487 -0.003 0.000 1.078 71 N HN 0.564 nan 8.380 nan 0.000 0.454 72 D N 1.889 122.121 120.400 -0.279 0.000 2.158 72 D HA -0.208 4.434 4.640 0.004 0.000 0.197 72 D C 1.236 177.364 176.300 -0.286 0.000 0.995 72 D CA 1.147 54.785 54.000 -0.604 0.000 0.846 72 D CB -0.242 39.622 40.800 -1.560 0.000 0.941 72 D HN 0.629 nan 8.370 nan 0.000 0.456 73 F N 2.110 121.981 119.950 -0.132 0.000 2.134 73 F HA -0.131 4.399 4.527 0.004 0.000 0.299 73 F C 2.108 177.931 175.800 0.037 0.000 1.097 73 F CA 1.339 59.405 58.000 0.109 0.000 1.264 73 F CB -0.238 38.802 39.000 0.067 0.000 1.001 73 F HN -0.087 nan 8.300 nan 0.000 0.479 74 E N -0.155 119.958 120.200 -0.145 0.000 2.051 74 E HA -0.288 4.065 4.350 0.004 0.000 0.192 74 E C 2.244 178.753 176.600 -0.153 0.000 0.991 74 E CA 1.354 57.621 56.400 -0.223 0.000 0.799 74 E CB -0.351 29.296 29.700 -0.090 0.000 0.748 74 E HN 0.189 nan 8.360 nan 0.000 0.449 75 R N 1.456 121.901 120.500 -0.091 0.000 2.096 75 R HA -0.160 4.182 4.340 0.004 0.000 0.240 75 R C 2.038 178.336 176.300 -0.004 0.000 1.139 75 R CA 1.858 57.932 56.100 -0.044 0.000 0.952 75 R CB -0.747 29.519 30.300 -0.058 0.000 0.854 75 R HN 0.173 nan 8.270 nan 0.000 0.436 76 A N 0.248 123.078 122.820 0.015 0.000 2.067 76 A HA -0.035 4.288 4.320 0.004 0.000 0.219 76 A C 1.978 179.561 177.584 -0.000 0.000 1.158 76 A CA 1.258 53.334 52.037 0.065 0.000 0.661 76 A CB -0.390 18.707 19.000 0.162 0.000 0.801 76 A HN 0.326 nan 8.150 nan 0.000 0.452 77 I N -1.001 119.493 120.570 -0.127 0.000 2.406 77 I HA -0.095 4.077 4.170 0.004 0.000 0.249 77 I C 2.291 178.433 176.117 0.042 0.000 1.122 77 I CA 0.798 62.051 61.300 -0.080 0.000 1.431 77 I CB -1.056 36.827 38.000 -0.195 0.000 1.087 77 I HN 0.353 nan 8.210 nan 0.000 0.424 78 L N 1.115 122.345 121.223 0.012 0.000 1.961 78 L HA -0.102 4.240 4.340 0.004 0.000 0.209 78 L C 2.442 179.337 176.870 0.041 0.000 1.075 78 L CA 1.772 56.622 54.840 0.017 0.000 0.749 78 L CB -0.871 41.189 42.059 0.002 0.000 0.890 78 L HN 0.054 nan 8.230 nan 0.000 0.433 79 L N -1.152 120.110 121.223 0.065 0.000 2.064 79 L HA -0.334 4.009 4.340 0.004 0.000 0.216 79 L C 2.533 179.466 176.870 0.106 0.000 1.077 79 L CA 2.166 57.055 54.840 0.082 0.000 0.766 79 L CB -0.969 41.155 42.059 0.107 0.000 0.890 79 L HN 0.642 nan 8.230 nan 0.000 0.435 80 W N 0.866 122.148 121.300 -0.031 0.000 2.453 80 W HA -0.136 4.526 4.660 0.004 0.000 0.289 80 W C 2.117 178.610 176.519 -0.043 0.000 1.215 80 W CA 1.692 59.015 57.345 -0.036 0.000 1.297 80 W CB -0.159 29.275 29.460 -0.043 0.000 1.113 80 W HN 0.110 nan 8.180 nan 0.000 0.551 81 T N 2.173 116.703 114.554 -0.041 0.000 2.985 81 T HA 0.006 4.359 4.350 0.004 0.000 0.266 81 T C 1.143 175.728 174.700 -0.191 0.000 1.076 81 T CA 0.336 62.347 62.100 -0.148 0.000 1.135 81 T CB -0.323 68.528 68.868 -0.029 0.000 0.890 81 T HN -0.129 nan 8.240 nan 0.000 0.480 82 L N 1.643 122.782 121.223 -0.141 0.000 2.482 82 L HA 0.113 4.456 4.340 0.004 0.000 0.273 82 L C 0.731 177.494 176.870 -0.179 0.000 1.228 82 L CA -0.172 54.589 54.840 -0.132 0.000 0.827 82 L CB 0.269 42.278 42.059 -0.083 0.000 1.099 82 L HN 0.191 nan 8.230 nan 0.000 0.494 83 E N 3.024 123.132 120.200 -0.155 0.000 2.392 83 E HA -0.001 4.352 4.350 0.004 0.000 0.264 83 E C -1.433 175.076 176.600 -0.151 0.000 1.024 83 E CA -1.358 54.940 56.400 -0.170 0.000 0.903 83 E CB 0.499 30.109 29.700 -0.149 0.000 0.963 83 E HN 0.388 nan 8.360 nan 0.000 0.432 84 P HA -0.242 nan 4.420 nan 0.000 0.218 84 P C 1.116 178.384 177.300 -0.052 0.000 1.146 84 P CA 1.492 64.524 63.100 -0.113 0.000 0.820 84 P CB 0.166 31.795 31.700 -0.117 0.000 0.778 85 G N 0.149 108.906 108.800 -0.072 0.000 2.394 85 G HA2 -0.213 3.749 3.960 0.004 0.000 0.215 85 G HA3 -0.213 3.749 3.960 0.004 0.000 0.215 85 G C 1.596 176.508 174.900 0.019 0.000 1.165 85 G CA 0.504 45.606 45.100 0.003 0.000 0.784 85 G HN 0.352 nan 8.290 nan 0.000 0.535 86 E N 0.159 120.345 120.200 -0.024 0.000 2.285 86 E HA -0.025 4.328 4.350 0.004 0.000 0.194 86 E C 2.354 178.955 176.600 0.001 0.000 0.997 86 E CA 0.010 56.399 56.400 -0.018 0.000 0.845 86 E CB -0.034 29.630 29.700 -0.060 0.000 0.782 86 E HN 0.266 nan 8.360 nan 0.000 0.491 87 R N 0.706 121.200 120.500 -0.009 0.000 2.235 87 R HA -0.091 4.252 4.340 0.004 0.000 0.213 87 R C 0.443 176.775 176.300 0.052 0.000 1.059 87 R CA 1.187 57.292 56.100 0.009 0.000 0.997 87 R CB 0.103 30.392 30.300 -0.019 0.000 0.884 87 R HN 0.200 nan 8.270 nan 0.000 0.462 88 D N 0.019 120.459 120.400 0.068 0.000 2.338 88 D HA 0.092 4.735 4.640 0.004 0.000 0.208 88 D C 1.593 177.976 176.300 0.137 0.000 0.997 88 D CA 0.893 54.953 54.000 0.100 0.000 0.880 88 D CB 0.218 41.078 40.800 0.101 0.000 0.980 88 D HN 0.241 nan 8.370 nan 0.000 0.509 89 A N 1.206 124.114 122.820 0.147 0.000 1.902 89 A HA -0.139 4.183 4.320 0.004 0.000 0.217 89 A C 2.112 179.836 177.584 0.234 0.000 1.181 89 A CA 0.908 53.083 52.037 0.229 0.000 0.623 89 A CB -0.607 18.510 19.000 0.195 0.000 0.818 89 A HN 0.235 nan 8.150 nan 0.000 0.443 90 L N -0.322 121.004 121.223 0.172 0.000 2.083 90 L HA -0.088 4.254 4.340 0.004 0.000 0.209 90 L C 2.107 179.046 176.870 0.115 0.000 1.083 90 L CA 1.688 56.622 54.840 0.157 0.000 0.752 90 L CB -0.436 41.682 42.059 0.098 0.000 0.899 90 L HN 0.397 nan 8.230 nan 0.000 0.433 91 L N -0.755 120.537 121.223 0.117 0.000 2.162 91 L HA 0.052 4.394 4.340 0.004 0.000 0.205 91 L C 2.385 179.331 176.870 0.128 0.000 1.086 91 L CA 0.799 55.705 54.840 0.110 0.000 0.778 91 L CB -0.813 41.313 42.059 0.112 0.000 0.928 91 L HN 0.275 nan 8.230 nan 0.000 0.446 92 A N -0.491 122.428 122.820 0.165 0.000 2.255 92 A HA -0.112 4.210 4.320 0.004 0.000 0.206 92 A C 1.874 179.639 177.584 0.301 0.000 1.193 92 A CA 1.033 53.195 52.037 0.208 0.000 0.794 92 A CB -0.555 18.596 19.000 0.251 0.000 0.794 92 A HN 0.521 nan 8.150 nan 0.000 0.481 93 N N -0.898 117.887 118.700 0.143 0.000 2.474 93 N HA -0.024 4.719 4.740 0.004 0.000 0.224 93 N C 1.219 176.710 175.510 -0.032 0.000 1.092 93 N CA 0.609 53.630 53.050 -0.047 0.000 0.844 93 N CB 0.359 38.482 38.487 -0.606 0.000 1.381 93 N HN 0.530 nan 8.380 nan 0.000 0.458 94 E N 0.905 121.116 120.200 0.019 0.000 2.152 94 E HA 0.019 4.371 4.350 0.004 0.000 0.192 94 E C 1.891 178.526 176.600 0.059 0.000 0.983 94 E CA 0.909 57.325 56.400 0.026 0.000 0.818 94 E CB -0.008 29.715 29.700 0.039 0.000 0.758 94 E HN 0.361 nan 8.360 nan 0.000 0.467 95 A N 1.435 124.315 122.820 0.100 0.000 1.972 95 A HA -0.191 4.132 4.320 0.004 0.000 0.219 95 A C 2.441 180.165 177.584 0.235 0.000 1.169 95 A CA 2.018 54.152 52.037 0.160 0.000 0.635 95 A CB -0.900 18.206 19.000 0.178 0.000 0.810 95 A HN 0.395 nan 8.150 nan 0.000 0.446 96 T N -3.166 111.488 114.554 0.166 0.000 2.978 96 T HA -0.001 4.352 4.350 0.004 0.000 0.262 96 T C 1.816 176.542 174.700 0.044 0.000 1.063 96 T CA 0.993 63.198 62.100 0.175 0.000 1.140 96 T CB -0.084 68.918 68.868 0.224 0.000 0.886 96 T HN 0.280 nan 8.240 nan 0.000 0.470 97 K N 1.377 121.756 120.400 -0.035 0.000 1.985 97 K HA 0.067 4.390 4.320 0.004 0.000 0.210 97 K C 1.382 177.959 176.600 -0.039 0.000 1.047 97 K CA 0.991 57.203 56.287 -0.124 0.000 0.932 97 K CB -0.129 32.318 32.500 -0.088 0.000 0.716 97 K HN 0.253 nan 8.250 nan 0.000 0.439 98 R N 0.069 120.584 120.500 0.025 0.000 3.311 98 R HA 0.085 4.428 4.340 0.004 0.000 0.332 98 R C -0.419 175.921 176.300 0.067 0.000 1.317 98 R CA -0.450 55.668 56.100 0.029 0.000 1.192 98 R CB -0.916 29.382 30.300 -0.004 0.000 1.454 98 R HN 0.165 nan 8.270 nan 0.000 0.605 99 W N 1.892 123.174 121.300 -0.030 0.000 2.170 99 W HA 0.176 4.840 4.660 0.006 0.000 0.336 99 W C 0.251 176.753 176.519 -0.028 0.000 1.283 99 W CA 0.745 58.082 57.345 -0.014 0.000 1.224 99 W CB 0.864 30.339 29.460 0.026 0.000 1.132 99 W HN 0.198 nan 8.180 nan 0.000 0.571 100 T N 0.223 113.980 114.554 -1.328 0.000 2.889 100 T HA 0.210 4.563 4.350 0.004 0.000 0.315 100 T C 0.648 174.057 174.700 -2.152 0.000 1.291 100 T CA -0.216 61.116 62.100 -1.280 0.000 1.028 100 T CB 1.076 69.570 68.868 -0.622 0.000 1.235 100 T HN 0.570 nan 8.240 nan 0.000 0.491 101 S N 0.883 115.618 115.700 -1.608 0.000 2.488 101 S HA -0.114 4.358 4.470 0.004 0.000 0.246 101 S C 1.613 175.659 174.600 -0.923 0.000 0.992 101 S CA 1.189 58.530 58.200 -1.432 0.000 0.963 101 S CB -0.850 61.582 63.200 -1.280 0.000 0.754 101 S HN 0.688 nan 8.310 nan 0.000 0.519 102 S N 1.535 116.808 115.700 -0.712 0.000 2.501 102 S HA 0.153 4.625 4.470 0.004 0.000 0.220 102 S C 0.668 175.068 174.600 -0.333 0.000 0.997 102 S CA -0.318 57.639 58.200 -0.405 0.000 0.919 102 S CB -0.375 62.644 63.200 -0.302 0.000 0.778 102 S HN 0.618 nan 8.310 nan 0.000 0.523 103 N N 2.559 120.970 118.700 -0.482 0.000 2.405 103 N HA 0.092 4.834 4.740 0.004 0.000 0.260 103 N C 0.154 175.645 175.510 -0.032 0.000 1.152 103 N CA 0.187 53.083 53.050 -0.257 0.000 0.948 103 N CB 0.648 38.941 38.487 -0.323 0.000 1.111 103 N HN 0.380 nan 8.380 nan 0.000 0.485 104 Q N 2.237 122.044 119.800 0.012 0.000 2.282 104 Q HA 0.112 4.454 4.340 0.004 0.000 0.206 104 Q C 1.418 177.464 176.000 0.076 0.000 0.878 104 Q CA -0.049 55.791 55.803 0.061 0.000 0.944 104 Q CB 0.671 29.421 28.738 0.021 0.000 1.100 104 Q HN 0.431 nan 8.270 nan 0.000 0.509 105 V N 0.852 120.824 119.914 0.097 0.000 2.867 105 V HA -0.231 3.892 4.120 0.004 0.000 0.260 105 V C 1.886 178.042 176.094 0.102 0.000 1.099 105 V CA 1.451 63.813 62.300 0.103 0.000 1.122 105 V CB -0.418 31.471 31.823 0.110 0.000 0.708 105 V HN 0.426 nan 8.190 nan 0.000 0.490 106 L N -1.060 120.241 121.223 0.130 0.000 2.095 106 L HA -0.077 4.265 4.340 0.004 0.000 0.204 106 L C 2.490 179.390 176.870 0.050 0.000 1.080 106 L CA 1.160 56.061 54.840 0.101 0.000 0.759 106 L CB -0.456 41.677 42.059 0.124 0.000 0.914 106 L HN 0.324 nan 8.230 nan 0.000 0.439 107 M N 0.258 119.880 119.600 0.037 0.000 2.132 107 M HA -0.213 4.270 4.480 0.004 0.000 0.263 107 M C 2.001 178.248 176.300 -0.087 0.000 1.065 107 M CA 1.789 57.074 55.300 -0.024 0.000 1.122 107 M CB -0.517 32.056 32.600 -0.045 0.000 1.365 107 M HN 0.281 nan 8.290 nan 0.000 0.411 108 E N -0.252 119.883 120.200 -0.109 0.000 2.013 108 E HA -0.207 4.146 4.350 0.004 0.000 0.202 108 E C 1.852 178.412 176.600 -0.066 0.000 1.018 108 E CA 2.496 58.786 56.400 -0.184 0.000 0.834 108 E CB -0.161 29.497 29.700 -0.070 0.000 0.770 108 E HN 0.374 nan 8.360 nan 0.000 0.459 109 V N 1.124 121.050 119.914 0.021 0.000 2.380 109 V HA -0.303 3.820 4.120 0.004 0.000 0.251 109 V C 2.404 178.517 176.094 0.032 0.000 1.063 109 V CA 1.979 64.313 62.300 0.057 0.000 1.055 109 V CB -0.841 31.028 31.823 0.077 0.000 0.657 109 V HN 0.484 nan 8.190 nan 0.000 0.455 110 A N -1.644 121.180 122.820 0.007 0.000 1.968 110 A HA -0.177 4.145 4.320 0.004 0.000 0.217 110 A C 2.132 179.708 177.584 -0.013 0.000 1.169 110 A CA 1.912 53.950 52.037 0.001 0.000 0.638 110 A CB -0.649 18.350 19.000 -0.002 0.000 0.812 110 A HN 0.608 nan 8.150 nan 0.000 0.446 111 C N -1.056 118.215 119.300 -0.048 0.000 2.912 111 C HA 0.136 4.598 4.460 0.004 0.000 0.274 111 C C 2.374 177.328 174.990 -0.061 0.000 1.248 111 C CA 0.931 59.911 59.018 -0.064 0.000 1.694 111 C CB -0.680 26.996 27.740 -0.108 0.000 2.024 111 C HN 0.744 nan 8.230 nan 0.000 0.605 112 T N -2.434 112.093 114.554 -0.045 0.000 3.105 112 T HA 0.260 4.613 4.350 0.004 0.000 0.253 112 T C 0.320 175.077 174.700 0.094 0.000 1.047 112 T CA 0.060 62.180 62.100 0.033 0.000 0.944 112 T CB 0.215 69.139 68.868 0.093 0.000 1.016 112 T HN 0.167 nan 8.240 nan 0.000 0.544 113 R N 2.476 123.009 120.500 0.055 0.000 2.604 113 R HA 0.607 4.949 4.340 0.004 0.000 0.287 113 R C 0.856 177.170 176.300 0.023 0.000 0.970 113 R CA -0.396 55.737 56.100 0.056 0.000 0.946 113 R CB 1.191 31.526 30.300 0.059 0.000 1.127 113 R HN 0.415 nan 8.270 nan 0.000 0.473 114 T N -1.662 112.902 114.554 0.016 0.000 2.887 114 T HA 0.055 4.407 4.350 0.004 0.000 0.371 114 T C 1.069 175.739 174.700 -0.051 0.000 1.126 114 T CA -0.046 62.040 62.100 -0.024 0.000 1.043 114 T CB 0.173 69.026 68.868 -0.024 0.000 1.362 114 T HN 0.330 nan 8.240 nan 0.000 0.525 115 S N 0.034 115.661 115.700 -0.121 0.000 2.371 115 S HA -0.010 4.463 4.470 0.004 0.000 0.221 115 S C 2.388 176.939 174.600 -0.081 0.000 1.036 115 S CA 1.107 59.180 58.200 -0.213 0.000 0.965 115 S CB -0.866 62.033 63.200 -0.501 0.000 0.845 115 S HN 0.825 nan 8.310 nan 0.000 0.475 116 T N 3.014 117.527 114.554 -0.068 0.000 2.708 116 T HA -0.126 4.227 4.350 0.004 0.000 0.266 116 T C 1.939 176.568 174.700 -0.118 0.000 1.037 116 T CA 1.284 63.342 62.100 -0.070 0.000 1.146 116 T CB -0.396 68.457 68.868 -0.025 0.000 0.865 116 T HN 0.431 nan 8.240 nan 0.000 0.435 117 Q N 0.364 120.194 119.800 0.050 0.000 2.096 117 Q HA -0.072 4.271 4.340 0.004 0.000 0.204 117 Q C 2.309 178.375 176.000 0.109 0.000 0.982 117 Q CA 1.071 56.975 55.803 0.170 0.000 0.850 117 Q CB -0.390 28.423 28.738 0.124 0.000 0.901 117 Q HN 0.301 nan 8.270 nan 0.000 0.422 118 L N 0.658 121.916 121.223 0.058 0.000 2.275 118 L HA -0.081 4.261 4.340 0.004 0.000 0.215 118 L C 1.856 178.755 176.870 0.047 0.000 1.119 118 L CA 1.190 56.066 54.840 0.061 0.000 0.790 118 L CB -0.413 41.679 42.059 0.055 0.000 0.919 118 L HN 0.213 nan 8.230 nan 0.000 0.443 119 L N -1.328 119.900 121.223 0.008 0.000 2.217 119 L HA -0.111 4.231 4.340 0.004 0.000 0.211 119 L C 2.409 179.230 176.870 -0.083 0.000 1.107 119 L CA 1.559 56.372 54.840 -0.045 0.000 0.783 119 L CB -0.807 41.215 42.059 -0.062 0.000 0.919 119 L HN 0.355 nan 8.230 nan 0.000 0.442 120 H N -0.432 118.666 119.070 0.047 0.000 2.363 120 H HA 0.123 4.681 4.556 0.004 0.000 0.301 120 H C 2.186 177.529 175.328 0.025 0.000 1.074 120 H CA 1.189 57.254 56.048 0.028 0.000 1.354 120 H CB -0.400 29.376 29.762 0.022 0.000 1.397 120 H HN 0.480 nan 8.280 nan 0.000 0.516 121 A N 1.450 124.364 122.820 0.156 0.000 1.902 121 A HA -0.173 4.149 4.320 0.004 0.000 0.217 121 A C 2.476 180.112 177.584 0.086 0.000 1.181 121 A CA 1.370 53.481 52.037 0.123 0.000 0.623 121 A CB -0.375 18.693 19.000 0.112 0.000 0.818 121 A HN 0.298 nan 8.150 nan 0.000 0.443 122 R N -0.644 119.864 120.500 0.013 0.000 2.148 122 R HA -0.046 4.297 4.340 0.004 0.000 0.227 122 R C 1.352 177.511 176.300 -0.236 0.000 1.103 122 R CA 1.235 57.269 56.100 -0.109 0.000 0.983 122 R CB -0.130 30.108 30.300 -0.102 0.000 0.874 122 R HN 0.623 nan 8.270 nan 0.000 0.451 123 Q N -0.907 118.850 119.800 -0.072 0.000 2.212 123 Q HA 0.211 4.554 4.340 0.004 0.000 0.213 123 Q C 0.575 176.603 176.000 0.047 0.000 0.874 123 Q CA -0.014 55.783 55.803 -0.011 0.000 0.965 123 Q CB 1.308 30.083 28.738 0.062 0.000 1.074 123 Q HN 0.277 nan 8.270 nan 0.000 0.473 124 A N -1.087 121.758 122.820 0.042 0.000 2.263 124 A HA 0.042 4.364 4.320 0.004 0.000 0.200 124 A C 1.132 178.779 177.584 0.106 0.000 1.428 124 A CA -0.234 51.842 52.037 0.065 0.000 1.050 124 A CB -0.042 18.998 19.000 0.067 0.000 1.226 124 A HN 0.388 nan 8.150 nan 0.000 0.501 125 Y N 0.770 121.090 120.300 0.032 0.000 2.439 125 Y HA -0.101 4.451 4.550 0.004 0.000 0.292 125 Y C 2.324 178.371 175.900 0.245 0.000 1.130 125 Y CA 1.685 59.908 58.100 0.206 0.000 1.254 125 Y CB -0.060 38.438 38.460 0.063 0.000 1.000 125 Y HN 0.453 nan 8.280 nan 0.000 0.554 126 H N -1.130 118.110 119.070 0.282 0.000 2.317 126 H HA 0.052 4.611 4.556 0.004 0.000 0.304 126 H C 2.352 177.726 175.328 0.076 0.000 1.067 126 H CA 1.149 57.306 56.048 0.182 0.000 1.352 126 H CB -0.965 28.867 29.762 0.116 0.000 1.398 126 H HN 0.375 nan 8.280 nan 0.000 0.510 127 A N 1.240 124.156 122.820 0.159 0.000 1.851 127 A HA -0.197 4.125 4.320 0.004 0.000 0.216 127 A C 2.375 179.899 177.584 -0.099 0.000 1.195 127 A CA 1.922 53.972 52.037 0.022 0.000 0.622 127 A CB -0.537 18.461 19.000 -0.005 0.000 0.831 127 A HN 0.323 nan 8.150 nan 0.000 0.444 128 R N -2.508 117.838 120.500 -0.258 0.000 2.307 128 R HA -0.015 4.327 4.340 0.004 0.000 0.199 128 R C 0.104 175.900 176.300 -0.839 0.000 1.000 128 R CA 0.843 56.597 56.100 -0.578 0.000 1.023 128 R CB -0.005 29.813 30.300 -0.804 0.000 0.908 128 R HN 0.645 nan 8.270 nan 0.000 0.473 129 Y N -0.787 119.457 120.300 -0.094 0.000 2.666 129 Y HA 0.249 4.802 4.550 0.005 0.000 0.260 129 Y C 0.176 176.090 175.900 0.024 0.000 1.089 129 Y CA -0.913 57.127 58.100 -0.101 0.000 1.246 129 Y CB 0.901 39.160 38.460 -0.335 0.000 1.353 129 Y HN -0.152 nan 8.280 nan 0.000 0.558 130 K N 0.231 120.725 120.400 0.158 0.000 3.185 130 K HA -0.255 4.067 4.320 0.004 0.000 0.298 130 K C -0.369 176.343 176.600 0.187 0.000 1.178 130 K CA 1.017 57.385 56.287 0.135 0.000 0.882 130 K CB -1.833 30.716 32.500 0.081 0.000 1.218 130 K HN 0.456 nan 8.250 nan 0.000 0.454 131 K N -0.046 120.552 120.400 0.331 0.000 2.409 131 K HA 0.445 4.767 4.320 0.004 0.000 0.252 131 K C 0.134 177.094 176.600 0.600 0.000 1.036 131 K CA -0.484 56.025 56.287 0.370 0.000 0.871 131 K CB 1.799 34.518 32.500 0.365 0.000 1.374 131 K HN 0.094 nan 8.250 nan 0.000 0.459 132 S N 0.009 115.942 115.700 0.389 0.000 2.687 132 S HA 0.210 4.683 4.470 0.004 0.000 0.283 132 S C 0.696 175.125 174.600 -0.285 0.000 1.170 132 S CA -0.666 57.701 58.200 0.279 0.000 1.008 132 S CB 1.066 64.405 63.200 0.233 0.000 1.026 132 S HN 0.598 nan 8.310 nan 0.000 0.541 133 L N 0.916 121.791 121.223 -0.580 0.000 2.156 133 L HA 0.170 4.513 4.340 0.004 0.000 0.208 133 L C 2.062 178.642 176.870 -0.483 0.000 1.095 133 L CA 1.792 56.036 54.840 -0.993 0.000 0.770 133 L CB -1.309 40.386 42.059 -0.606 0.000 0.914 133 L HN 0.848 nan 8.230 nan 0.000 0.439 134 E N 0.429 120.475 120.200 -0.256 0.000 2.005 134 E HA -0.273 4.079 4.350 0.004 0.000 0.198 134 E C 2.017 178.529 176.600 -0.148 0.000 1.010 134 E CA 1.859 58.165 56.400 -0.157 0.000 0.825 134 E CB -0.533 29.117 29.700 -0.082 0.000 0.769 134 E HN 0.731 nan 8.360 nan 0.000 0.456 135 E N 0.939 121.077 120.200 -0.103 0.000 2.114 135 E HA -0.301 4.052 4.350 0.004 0.000 0.199 135 E C 1.330 177.864 176.600 -0.109 0.000 1.008 135 E CA 1.692 58.049 56.400 -0.071 0.000 0.810 135 E CB -0.272 29.423 29.700 -0.008 0.000 0.739 135 E HN 0.148 nan 8.360 nan 0.000 0.456 136 D N 0.586 120.890 120.400 -0.160 0.000 2.144 136 D HA -0.072 4.571 4.640 0.004 0.000 0.200 136 D C 2.210 178.325 176.300 -0.308 0.000 0.978 136 D CA 0.977 54.826 54.000 -0.252 0.000 0.833 136 D CB 0.018 40.796 40.800 -0.037 0.000 0.961 136 D HN 0.122 nan 8.370 nan 0.000 0.470 137 V N 1.296 121.071 119.914 -0.231 0.000 2.307 137 V HA -0.192 3.930 4.120 0.004 0.000 0.245 137 V C 2.380 178.334 176.094 -0.233 0.000 1.045 137 V CA 1.825 63.996 62.300 -0.215 0.000 1.024 137 V CB -0.656 31.055 31.823 -0.188 0.000 0.651 137 V HN 0.180 nan 8.190 nan 0.000 0.449 138 A N -1.653 121.055 122.820 -0.187 0.000 2.209 138 A HA -0.178 4.145 4.320 0.004 0.000 0.212 138 A C 2.087 179.572 177.584 -0.165 0.000 1.158 138 A CA 1.256 53.196 52.037 -0.161 0.000 0.742 138 A CB -0.642 18.285 19.000 -0.122 0.000 0.790 138 A HN 0.689 nan 8.150 nan 0.000 0.472 139 H N -0.414 118.444 119.070 -0.355 0.000 2.344 139 H HA 0.005 4.564 4.556 0.004 0.000 0.307 139 H C 1.206 176.317 175.328 -0.362 0.000 1.057 139 H CA 1.546 57.341 56.048 -0.422 0.000 1.373 139 H CB -0.033 29.318 29.762 -0.685 0.000 1.421 139 H HN 0.591 nan 8.280 nan 0.000 0.532 140 H N 0.166 119.302 119.070 0.110 0.000 2.551 140 H HA 0.143 4.701 4.556 0.004 0.000 0.271 140 H C 0.564 175.772 175.328 -0.200 0.000 0.984 140 H CA 0.695 56.754 56.048 0.020 0.000 1.164 140 H CB 0.075 29.826 29.762 -0.019 0.000 1.437 140 H HN 0.315 nan 8.280 nan 0.000 0.550 141 T N -0.219 114.119 114.554 -0.360 0.000 2.952 141 T HA 0.531 4.884 4.350 0.004 0.000 0.286 141 T C 0.594 175.086 174.700 -0.347 0.000 1.024 141 T CA -0.699 60.891 62.100 -0.850 0.000 1.029 141 T CB 2.769 71.007 68.868 -1.050 0.000 1.094 141 T HN 0.227 nan 8.240 nan 0.000 0.515 142 T N -2.180 112.255 114.554 -0.199 0.000 2.887 142 T HA 0.747 5.099 4.350 0.004 0.000 0.292 142 T C 0.960 175.785 174.700 0.208 0.000 1.087 142 T CA -0.088 62.070 62.100 0.096 0.000 1.009 142 T CB 0.998 70.006 68.868 0.234 0.000 1.203 142 T HN 1.788 nan 8.240 nan 0.000 0.518 143 G N 1.205 110.072 108.800 0.111 0.000 2.602 143 G HA2 -0.309 3.653 3.960 0.004 0.000 0.317 143 G HA3 -0.309 3.653 3.960 0.004 0.000 0.317 143 G C 0.583 175.420 174.900 -0.106 0.000 1.327 143 G CA 0.831 45.934 45.100 0.006 0.000 0.971 143 G HN 0.889 nan 8.290 nan 0.000 0.540 144 D N -0.133 120.050 120.400 -0.362 0.000 2.178 144 D HA -0.056 4.586 4.640 0.004 0.000 0.201 144 D C 2.470 178.627 176.300 -0.238 0.000 0.980 144 D CA 1.685 55.368 54.000 -0.529 0.000 0.842 144 D CB -0.160 39.973 40.800 -1.112 0.000 0.948 144 D HN 0.340 nan 8.370 nan 0.000 0.472 145 F N 1.269 121.361 119.950 0.237 0.000 2.126 145 F HA -0.108 4.420 4.527 0.002 0.000 0.299 145 F C 2.583 178.490 175.800 0.178 0.000 1.096 145 F CA 0.727 58.987 58.000 0.434 0.000 1.255 145 F CB -0.658 38.678 39.000 0.560 0.000 0.997 145 F HN -0.138 nan 8.300 nan 0.000 0.479 146 R N 1.122 121.728 120.500 0.177 0.000 2.066 146 R HA -0.143 4.199 4.340 0.004 0.000 0.232 146 R C 2.089 178.391 176.300 0.003 0.000 1.131 146 R CA 1.569 57.661 56.100 -0.014 0.000 0.955 146 R CB -0.211 30.043 30.300 -0.076 0.000 0.851 146 R HN 0.182 nan 8.270 nan 0.000 0.432 147 K N 0.145 120.547 120.400 0.003 0.000 2.152 147 K HA -0.174 4.148 4.320 0.004 0.000 0.206 147 K C 1.992 178.624 176.600 0.053 0.000 1.048 147 K CA 1.277 57.563 56.287 -0.002 0.000 0.933 147 K CB -0.164 32.310 32.500 -0.044 0.000 0.721 147 K HN 0.156 nan 8.250 nan 0.000 0.447 148 L N 0.941 122.248 121.223 0.140 0.000 2.084 148 L HA -0.021 4.322 4.340 0.004 0.000 0.202 148 L C 1.829 178.763 176.870 0.107 0.000 1.074 148 L CA 1.308 56.251 54.840 0.173 0.000 0.757 148 L CB -0.333 41.917 42.059 0.318 0.000 0.918 148 L HN 0.070 nan 8.230 nan 0.000 0.444 149 L N -1.363 119.928 121.223 0.114 0.000 2.079 149 L HA -0.201 4.141 4.340 0.004 0.000 0.210 149 L C 2.446 179.315 176.870 -0.002 0.000 1.081 149 L CA 1.015 55.888 54.840 0.054 0.000 0.752 149 L CB -0.735 41.349 42.059 0.040 0.000 0.896 149 L HN 0.131 nan 8.230 nan 0.000 0.433 150 V N -0.993 118.909 119.914 -0.020 0.000 2.427 150 V HA -0.260 3.863 4.120 0.004 0.000 0.248 150 V C 2.712 178.795 176.094 -0.018 0.000 1.051 150 V CA 1.930 64.204 62.300 -0.042 0.000 1.048 150 V CB -0.030 31.760 31.823 -0.055 0.000 0.666 150 V HN 0.470 nan 8.190 nan 0.000 0.456 151 S N -0.440 115.263 115.700 0.005 0.000 2.368 151 S HA -0.121 4.352 4.470 0.004 0.000 0.224 151 S C 1.933 176.544 174.600 0.018 0.000 1.029 151 S CA 1.563 59.772 58.200 0.015 0.000 0.988 151 S CB -0.245 62.974 63.200 0.032 0.000 0.838 151 S HN 0.506 nan 8.310 nan 0.000 0.462 152 L N 1.637 122.873 121.223 0.021 0.000 2.072 152 L HA -0.015 4.328 4.340 0.004 0.000 0.205 152 L C 2.597 179.472 176.870 0.008 0.000 1.079 152 L CA 1.331 56.181 54.840 0.016 0.000 0.752 152 L CB -0.690 41.378 42.059 0.014 0.000 0.906 152 L HN 0.413 nan 8.230 nan 0.000 0.436 153 V N -3.484 116.427 119.914 -0.005 0.000 2.970 153 V HA -0.122 4.001 4.120 0.004 0.000 0.260 153 V C 2.082 178.168 176.094 -0.012 0.000 1.100 153 V CA 1.721 64.011 62.300 -0.016 0.000 1.122 153 V CB -1.311 30.483 31.823 -0.049 0.000 0.721 153 V HN 0.596 nan 8.190 nan 0.000 0.483 154 T N -0.939 113.612 114.554 -0.005 0.000 3.144 154 T HA 0.214 4.566 4.350 0.004 0.000 0.249 154 T C 0.868 175.594 174.700 0.044 0.000 1.089 154 T CA 0.434 62.538 62.100 0.006 0.000 0.989 154 T CB -0.588 68.278 68.868 -0.004 0.000 0.992 154 T HN 0.811 nan 8.240 nan 0.000 0.540 155 S N 0.887 116.619 115.700 0.053 0.000 2.592 155 S HA 0.421 4.893 4.470 0.004 0.000 0.271 155 S C -0.728 173.963 174.600 0.152 0.000 1.326 155 S CA -0.746 57.502 58.200 0.081 0.000 1.024 155 S CB 0.578 63.806 63.200 0.047 0.000 0.921 155 S HN 0.404 nan 8.310 nan 0.000 0.527 156 Y N 1.864 122.168 120.300 0.006 0.000 2.497 156 Y HA 0.361 4.913 4.550 0.004 0.000 0.333 156 Y C -0.102 175.814 175.900 0.027 0.000 1.046 156 Y CA -0.860 57.243 58.100 0.006 0.000 1.160 156 Y CB 0.320 38.782 38.460 0.003 0.000 1.123 156 Y HN 0.783 nan 8.280 nan 0.000 0.638 157 R N 1.274 121.696 120.500 -0.129 0.000 2.698 157 R HA -0.000 4.342 4.340 0.004 0.000 0.266 157 R C -0.668 175.550 176.300 -0.136 0.000 1.026 157 R CA -0.112 55.936 56.100 -0.087 0.000 1.102 157 R CB 0.465 30.727 30.300 -0.064 0.000 0.978 157 R HN 0.528 nan 8.270 nan 0.000 0.436 158 Y N 1.365 121.591 120.300 -0.123 0.000 2.359 158 Y HA 0.022 4.574 4.550 0.004 0.000 0.330 158 Y C -0.201 175.641 175.900 -0.096 0.000 1.143 158 Y CA -0.238 57.797 58.100 -0.107 0.000 1.318 158 Y CB 0.826 39.254 38.460 -0.053 0.000 1.234 158 Y HN 0.553 nan 8.280 nan 0.000 0.522 159 E N 4.932 124.646 120.200 -0.810 0.000 3.312 159 E HA 0.329 4.681 4.350 0.004 0.000 0.215 159 E C -0.161 175.947 176.600 -0.821 0.000 1.160 159 E CA -0.326 55.688 56.400 -0.644 0.000 1.267 159 E CB 0.345 29.834 29.700 -0.350 0.000 1.361 159 E HN 0.864 nan 8.360 nan 0.000 0.433 160 G N 0.058 108.101 108.800 -1.263 0.000 3.013 160 G HA2 0.138 4.101 3.960 0.004 0.000 0.278 160 G HA3 0.138 4.101 3.960 0.004 0.000 0.278 160 G C 0.122 174.945 174.900 -0.128 0.000 1.353 160 G CA -0.429 44.313 45.100 -0.596 0.000 1.043 160 G HN 0.034 nan 8.290 nan 0.000 0.523 161 D N -0.422 119.995 120.400 0.029 0.000 2.305 161 D HA 0.024 4.666 4.640 0.004 0.000 0.206 161 D C 0.340 176.697 176.300 0.094 0.000 0.974 161 D CA 0.377 54.406 54.000 0.047 0.000 0.871 161 D CB 0.204 41.025 40.800 0.035 0.000 0.947 161 D HN 0.292 nan 8.370 nan 0.000 0.516 162 E N 0.512 120.811 120.200 0.166 0.000 3.231 162 E HA -0.033 4.319 4.350 0.004 0.000 0.271 162 E C -0.620 176.030 176.600 0.084 0.000 0.877 162 E CA 0.473 56.948 56.400 0.124 0.000 0.973 162 E CB 0.455 30.233 29.700 0.131 0.000 0.922 162 E HN -0.139 nan 8.360 nan 0.000 0.532 163 V N 4.455 124.395 119.914 0.045 0.000 2.525 163 V HA 0.203 4.326 4.120 0.004 0.000 0.299 163 V C -0.155 175.945 176.094 0.011 0.000 1.034 163 V CA -0.982 61.334 62.300 0.026 0.000 0.863 163 V CB 1.914 33.750 31.823 0.022 0.000 0.999 163 V HN 0.596 nan 8.190 nan 0.000 0.423 164 N N 5.680 124.381 118.700 0.002 0.000 2.918 164 N HA 0.160 4.902 4.740 0.004 0.000 0.247 164 N C 1.152 176.658 175.510 -0.007 0.000 1.117 164 N CA -0.430 52.617 53.050 -0.005 0.000 1.005 164 N CB 0.898 39.379 38.487 -0.010 0.000 1.297 164 N HN 0.557 nan 8.380 nan 0.000 0.513 165 M N 0.623 120.220 119.600 -0.004 0.000 2.143 165 M HA -0.151 4.331 4.480 0.004 0.000 0.258 165 M C 1.531 177.826 176.300 -0.007 0.000 1.071 165 M CA 1.460 56.757 55.300 -0.005 0.000 1.088 165 M CB -1.379 31.220 32.600 -0.003 0.000 1.360 165 M HN 0.306 nan 8.290 nan 0.000 0.404 166 T N 1.086 115.635 114.554 -0.008 0.000 2.746 166 T HA -0.114 4.238 4.350 0.004 0.000 0.267 166 T C 1.824 176.521 174.700 -0.006 0.000 1.039 166 T CA 1.089 63.184 62.100 -0.008 0.000 1.142 166 T CB -0.293 68.570 68.868 -0.008 0.000 0.866 166 T HN 0.250 nan 8.240 nan 0.000 0.444 167 L N 1.300 122.519 121.223 -0.008 0.000 2.156 167 L HA 0.238 4.580 4.340 0.004 0.000 0.208 167 L C 2.538 179.401 176.870 -0.010 0.000 1.095 167 L CA 1.430 56.265 54.840 -0.007 0.000 0.770 167 L CB -1.022 41.030 42.059 -0.011 0.000 0.914 167 L HN 0.197 nan 8.230 nan 0.000 0.439 168 A N -0.248 122.563 122.820 -0.016 0.000 1.883 168 A HA -0.297 4.025 4.320 0.004 0.000 0.217 168 A C 2.468 180.053 177.584 0.002 0.000 1.186 168 A CA 2.203 54.226 52.037 -0.024 0.000 0.624 168 A CB -0.613 18.375 19.000 -0.021 0.000 0.822 168 A HN 0.513 nan 8.150 nan 0.000 0.444 169 K N -0.641 119.763 120.400 0.006 0.000 2.007 169 K HA -0.166 4.157 4.320 0.004 0.000 0.206 169 K C 2.289 178.908 176.600 0.032 0.000 1.047 169 K CA 1.434 57.729 56.287 0.014 0.000 0.937 169 K CB -0.272 32.220 32.500 -0.014 0.000 0.718 169 K HN 0.614 nan 8.250 nan 0.000 0.438 170 Q N 0.506 120.319 119.800 0.021 0.000 2.045 170 Q HA -0.226 4.116 4.340 0.004 0.000 0.206 170 Q C 2.001 178.033 176.000 0.054 0.000 0.991 170 Q CA 2.229 58.050 55.803 0.031 0.000 0.851 170 Q CB -0.110 28.638 28.738 0.018 0.000 0.911 170 Q HN 0.456 nan 8.270 nan 0.000 0.418 171 E N 0.116 120.343 120.200 0.045 0.000 2.208 171 E HA -0.100 4.253 4.350 0.004 0.000 0.193 171 E C 1.927 178.596 176.600 0.116 0.000 0.988 171 E CA 0.623 57.058 56.400 0.059 0.000 0.828 171 E CB -0.052 29.659 29.700 0.019 0.000 0.763 171 E HN 0.347 nan 8.360 nan 0.000 0.478 172 A N 1.858 124.758 122.820 0.132 0.000 1.930 172 A HA -0.186 4.137 4.320 0.004 0.000 0.217 172 A C 2.104 179.893 177.584 0.341 0.000 1.175 172 A CA 1.108 53.320 52.037 0.291 0.000 0.627 172 A CB -0.204 18.957 19.000 0.267 0.000 0.815 172 A HN -0.057 nan 8.150 nan 0.000 0.443 173 K N -0.271 120.251 120.400 0.204 0.000 2.002 173 K HA -0.142 4.180 4.320 0.004 0.000 0.209 173 K C 1.947 178.674 176.600 0.212 0.000 1.048 173 K CA 1.731 58.130 56.287 0.187 0.000 0.930 173 K CB -0.801 31.757 32.500 0.098 0.000 0.714 173 K HN 0.379 nan 8.250 nan 0.000 0.438 174 L N 1.156 122.472 121.223 0.156 0.000 1.989 174 L HA -0.162 4.180 4.340 0.004 0.000 0.211 174 L C 2.264 179.232 176.870 0.162 0.000 1.071 174 L CA 1.567 56.485 54.840 0.130 0.000 0.749 174 L CB -0.751 41.364 42.059 0.094 0.000 0.890 174 L HN -0.036 nan 8.230 nan 0.000 0.431 175 V N -0.764 119.278 119.914 0.214 0.000 2.490 175 V HA -0.310 3.812 4.120 0.004 0.000 0.250 175 V C 2.487 178.763 176.094 0.303 0.000 1.061 175 V CA 1.879 64.324 62.300 0.241 0.000 1.064 175 V CB -1.071 30.917 31.823 0.276 0.000 0.670 175 V HN 0.683 nan 8.190 nan 0.000 0.461 176 H N 0.847 120.098 119.070 0.300 0.000 2.357 176 H HA -0.130 4.429 4.556 0.005 0.000 0.301 176 H C 2.272 177.633 175.328 0.056 0.000 1.082 176 H CA 2.104 58.286 56.048 0.223 0.000 1.342 176 H CB 0.080 29.774 29.762 -0.113 0.000 1.389 176 H HN 0.557 nan 8.280 nan 0.000 0.511 177 E N 0.182 120.425 120.200 0.071 0.000 2.077 177 E HA -0.149 4.204 4.350 0.004 0.000 0.193 177 E C 2.033 178.570 176.600 -0.105 0.000 0.989 177 E CA 0.894 57.277 56.400 -0.027 0.000 0.800 177 E CB 0.134 29.849 29.700 0.025 0.000 0.746 177 E HN 0.333 nan 8.360 nan 0.000 0.452 178 K N 0.740 121.112 120.400 -0.048 0.000 2.057 178 K HA -0.080 4.242 4.320 0.004 0.000 0.206 178 K C 2.074 178.586 176.600 -0.146 0.000 1.050 178 K CA 0.729 56.969 56.287 -0.078 0.000 0.935 178 K CB -0.236 32.290 32.500 0.044 0.000 0.715 178 K HN 0.173 nan 8.250 nan 0.000 0.439 179 I N 1.831 122.343 120.570 -0.096 0.000 2.454 179 I HA -0.229 3.943 4.170 0.004 0.000 0.254 179 I C 2.004 177.990 176.117 -0.219 0.000 1.156 179 I CA 1.128 62.353 61.300 -0.125 0.000 1.433 179 I CB -0.724 37.301 38.000 0.041 0.000 1.082 179 I HN 0.102 nan 8.210 nan 0.000 0.432 180 K N 0.968 121.227 120.400 -0.235 0.000 2.002 180 K HA -0.139 4.184 4.320 0.004 0.000 0.209 180 K C 1.349 177.825 176.600 -0.206 0.000 1.048 180 K CA 1.300 57.458 56.287 -0.215 0.000 0.930 180 K CB -0.507 31.865 32.500 -0.214 0.000 0.714 180 K HN 0.401 nan 8.250 nan 0.000 0.438 181 D N 1.034 121.279 120.400 -0.258 0.000 2.363 181 D HA -0.037 4.605 4.640 0.004 0.000 0.226 181 D C -0.087 176.054 176.300 -0.264 0.000 1.020 181 D CA 0.224 54.052 54.000 -0.288 0.000 0.892 181 D CB 0.133 40.645 40.800 -0.479 0.000 0.900 181 D HN 0.197 nan 8.370 nan 0.000 0.531 182 K N -0.141 120.041 120.400 -0.362 0.000 3.192 182 K HA -0.181 4.141 4.320 0.004 0.000 0.278 182 K C -0.303 176.037 176.600 -0.435 0.000 1.164 182 K CA 0.309 56.233 56.287 -0.604 0.000 0.816 182 K CB -2.382 29.951 32.500 -0.277 0.000 1.256 182 K HN 0.513 nan 8.250 nan 0.000 0.497 183 H N 0.188 119.007 119.070 -0.418 0.000 2.794 183 H HA 0.041 4.599 4.556 0.003 0.000 0.256 183 H C 0.513 175.769 175.328 -0.121 0.000 1.637 183 H CA -0.491 55.429 56.048 -0.212 0.000 1.222 183 H CB 0.003 29.693 29.762 -0.120 0.000 1.545 183 H HN 0.221 nan 8.280 nan 0.000 0.518 184 Y N 0.561 120.955 120.300 0.158 0.000 2.556 184 Y HA -0.235 4.317 4.550 0.002 0.000 0.290 184 Y C 1.768 177.814 175.900 0.245 0.000 1.149 184 Y CA 1.112 59.326 58.100 0.190 0.000 1.329 184 Y CB -0.485 38.112 38.460 0.228 0.000 0.975 184 Y HN 0.602 nan 8.280 nan 0.000 0.561 185 N N -0.534 118.266 118.700 0.165 0.000 2.273 185 N HA 0.031 4.773 4.740 0.004 0.000 0.231 185 N C -0.522 174.953 175.510 -0.058 0.000 1.134 185 N CA -0.235 52.774 53.050 -0.068 0.000 0.856 185 N CB -0.027 38.179 38.487 -0.468 0.000 1.068 185 N HN 0.106 nan 8.380 nan 0.000 0.510 186 D N 1.462 121.886 120.400 0.040 0.000 2.455 186 D HA -0.082 4.560 4.640 0.004 0.000 0.241 186 D C 1.119 177.442 176.300 0.039 0.000 1.138 186 D CA 0.053 54.075 54.000 0.036 0.000 0.877 186 D CB 1.114 41.977 40.800 0.105 0.000 1.187 186 D HN 0.223 nan 8.370 nan 0.000 0.451 187 E N 2.033 122.240 120.200 0.011 0.000 2.160 187 E HA -0.239 4.113 4.350 0.004 0.000 0.195 187 E C 0.785 177.408 176.600 0.038 0.000 0.991 187 E CA 1.282 57.690 56.400 0.013 0.000 0.810 187 E CB 0.211 29.909 29.700 -0.003 0.000 0.742 187 E HN 0.572 nan 8.360 nan 0.000 0.466 188 D N -0.295 120.135 120.400 0.049 0.000 2.123 188 D HA -0.116 4.527 4.640 0.004 0.000 0.200 188 D C 2.041 178.384 176.300 0.072 0.000 0.976 188 D CA 0.891 54.924 54.000 0.055 0.000 0.831 188 D CB 0.116 40.950 40.800 0.057 0.000 0.974 188 D HN 0.131 nan 8.370 nan 0.000 0.469 189 V N 1.852 121.825 119.914 0.097 0.000 2.392 189 V HA -0.229 3.894 4.120 0.004 0.000 0.249 189 V C 2.488 178.650 176.094 0.113 0.000 1.059 189 V CA 1.087 63.461 62.300 0.124 0.000 1.051 189 V CB -0.377 31.544 31.823 0.162 0.000 0.658 189 V HN 0.189 nan 8.190 nan 0.000 0.455 190 I N -0.231 120.401 120.570 0.103 0.000 2.142 190 I HA -0.257 3.916 4.170 0.004 0.000 0.240 190 I C 2.723 178.880 176.117 0.066 0.000 1.078 190 I CA 1.947 63.303 61.300 0.093 0.000 1.343 190 I CB -0.584 37.466 38.000 0.084 0.000 1.046 190 I HN 0.198 nan 8.210 nan 0.000 0.405 191 R N 1.512 122.043 120.500 0.051 0.000 2.103 191 R HA -0.189 4.153 4.340 0.004 0.000 0.242 191 R C 2.285 178.606 176.300 0.034 0.000 1.142 191 R CA 1.719 57.841 56.100 0.037 0.000 0.960 191 R CB -0.266 30.051 30.300 0.029 0.000 0.858 191 R HN 0.334 nan 8.270 nan 0.000 0.439 192 I N 0.633 121.225 120.570 0.036 0.000 2.133 192 I HA -0.271 3.901 4.170 0.004 0.000 0.238 192 I C 1.873 178.003 176.117 0.023 0.000 1.074 192 I CA 1.078 62.389 61.300 0.017 0.000 1.342 192 I CB -0.199 37.802 38.000 0.003 0.000 1.053 192 I HN 0.173 nan 8.210 nan 0.000 0.404 193 L N 0.916 122.171 121.223 0.053 0.000 2.786 193 L HA -0.068 4.274 4.340 0.004 0.000 0.250 193 L C 1.585 178.485 176.870 0.050 0.000 1.151 193 L CA 0.516 55.398 54.840 0.069 0.000 0.910 193 L CB -0.428 41.699 42.059 0.114 0.000 1.082 193 L HN 0.391 nan 8.230 nan 0.000 0.433 194 S N -4.481 111.243 115.700 0.040 0.000 2.651 194 S HA 0.018 4.490 4.470 0.004 0.000 0.259 194 S C 1.253 175.872 174.600 0.033 0.000 1.073 194 S CA 0.265 58.487 58.200 0.035 0.000 1.090 194 S CB 0.383 63.606 63.200 0.038 0.000 1.042 194 S HN 0.319 nan 8.310 nan 0.000 0.581 195 T N -0.524 114.048 114.554 0.031 0.000 3.087 195 T HA 0.447 4.799 4.350 0.004 0.000 0.283 195 T C 0.206 174.928 174.700 0.037 0.000 0.956 195 T CA -0.524 61.597 62.100 0.035 0.000 0.894 195 T CB 0.312 69.200 68.868 0.032 0.000 1.160 195 T HN 0.046 nan 8.240 nan 0.000 0.532 196 R N 2.678 123.196 120.500 0.029 0.000 2.486 196 R HA 0.601 4.944 4.340 0.004 0.000 0.286 196 R C 0.394 176.720 176.300 0.043 0.000 0.999 196 R CA -0.412 55.708 56.100 0.034 0.000 0.993 196 R CB 1.208 31.510 30.300 0.004 0.000 1.084 196 R HN 0.522 nan 8.270 nan 0.000 0.487 197 S N 0.809 116.560 115.700 0.085 0.000 2.563 197 S HA 0.032 4.504 4.470 0.004 0.000 0.284 197 S C 0.870 175.478 174.600 0.013 0.000 1.331 197 S CA -0.323 57.913 58.200 0.060 0.000 1.047 197 S CB 0.867 64.155 63.200 0.148 0.000 0.859 197 S HN 0.498 nan 8.310 nan 0.000 0.514 198 K N 1.567 121.956 120.400 -0.018 0.000 2.280 198 K HA -0.088 4.235 4.320 0.004 0.000 0.202 198 K C 2.222 178.827 176.600 0.008 0.000 1.047 198 K CA 1.137 57.424 56.287 -0.001 0.000 0.942 198 K CB -0.515 31.979 32.500 -0.010 0.000 0.739 198 K HN 0.778 nan 8.250 nan 0.000 0.457 199 A N 0.886 123.705 122.820 -0.001 0.000 1.968 199 A HA -0.183 4.140 4.320 0.004 0.000 0.217 199 A C 2.065 179.659 177.584 0.017 0.000 1.169 199 A CA 1.229 53.273 52.037 0.012 0.000 0.638 199 A CB -0.208 18.801 19.000 0.014 0.000 0.812 199 A HN 0.191 nan 8.150 nan 0.000 0.446 200 Q N -0.121 119.688 119.800 0.015 0.000 2.331 200 Q HA 0.112 4.454 4.340 0.004 0.000 0.203 200 Q C 1.514 177.472 176.000 -0.070 0.000 0.944 200 Q CA 1.186 56.983 55.803 -0.010 0.000 0.892 200 Q CB -0.384 28.360 28.738 0.010 0.000 0.983 200 Q HN 0.699 nan 8.270 nan 0.000 0.482 201 I N -0.139 120.398 120.570 -0.054 0.000 2.480 201 I HA -0.072 4.100 4.170 0.004 0.000 0.251 201 I C 1.919 177.998 176.117 -0.063 0.000 1.124 201 I CA 0.964 62.198 61.300 -0.110 0.000 1.444 201 I CB -0.222 37.795 38.000 0.028 0.000 1.098 201 I HN 0.224 nan 8.210 nan 0.000 0.428 202 N N 1.437 120.169 118.700 0.053 0.000 2.207 202 N HA -0.083 4.659 4.740 0.004 0.000 0.182 202 N C 1.888 177.445 175.510 0.078 0.000 1.020 202 N CA 1.407 54.533 53.050 0.127 0.000 0.858 202 N CB -0.046 38.499 38.487 0.097 0.000 0.991 202 N HN 0.256 nan 8.380 nan 0.000 0.427 203 A N -0.690 122.142 122.820 0.020 0.000 1.972 203 A HA -0.104 4.219 4.320 0.004 0.000 0.219 203 A C 2.212 179.789 177.584 -0.012 0.000 1.169 203 A CA 1.986 54.031 52.037 0.014 0.000 0.635 203 A CB -1.110 17.893 19.000 0.004 0.000 0.810 203 A HN 0.424 nan 8.150 nan 0.000 0.446 204 T N -0.616 113.869 114.554 -0.115 0.000 2.812 204 T HA -0.045 4.307 4.350 0.004 0.000 0.264 204 T C 1.340 175.983 174.700 -0.094 0.000 1.042 204 T CA 1.373 63.360 62.100 -0.188 0.000 1.140 204 T CB -0.375 68.239 68.868 -0.423 0.000 0.870 204 T HN 0.411 nan 8.240 nan 0.000 0.445 205 F N 2.033 122.041 119.950 0.097 0.000 2.502 205 F HA 0.130 4.660 4.527 0.005 0.000 0.298 205 F C 2.150 178.038 175.800 0.146 0.000 1.111 205 F CA -0.162 57.908 58.000 0.117 0.000 1.445 205 F CB -0.711 38.305 39.000 0.027 0.000 1.081 205 F HN 0.110 nan 8.300 nan 0.000 0.558 206 N N 0.028 118.869 118.700 0.235 0.000 2.216 206 N HA -0.074 4.669 4.740 0.004 0.000 0.183 206 N C 2.009 177.609 175.510 0.151 0.000 1.017 206 N CA 0.627 53.777 53.050 0.167 0.000 0.861 206 N CB -0.128 38.421 38.487 0.103 0.000 0.986 206 N HN 0.134 nan 8.380 nan 0.000 0.428 207 R N -0.033 120.549 120.500 0.138 0.000 2.090 207 R HA -0.038 4.305 4.340 0.004 0.000 0.228 207 R C 1.755 178.145 176.300 0.150 0.000 1.110 207 R CA 0.483 56.640 56.100 0.094 0.000 0.973 207 R CB -0.875 29.460 30.300 0.057 0.000 0.869 207 R HN 0.366 nan 8.270 nan 0.000 0.440 208 Y N 1.524 121.926 120.300 0.170 0.000 2.373 208 Y HA -0.120 4.432 4.550 0.003 0.000 0.293 208 Y C 2.261 178.339 175.900 0.297 0.000 1.129 208 Y CA 1.452 59.742 58.100 0.316 0.000 1.226 208 Y CB 0.100 38.810 38.460 0.417 0.000 1.000 208 Y HN 0.062 nan 8.280 nan 0.000 0.549 209 Q N -0.844 119.192 119.800 0.393 0.000 2.402 209 Q HA -0.061 4.281 4.340 0.004 0.000 0.206 209 Q C 1.034 177.107 176.000 0.121 0.000 0.919 209 Q CA 0.804 56.770 55.803 0.271 0.000 0.923 209 Q CB 0.320 29.199 28.738 0.234 0.000 1.048 209 Q HN 0.437 nan 8.270 nan 0.000 0.515 210 D N 0.542 120.980 120.400 0.063 0.000 2.197 210 D HA -0.082 4.560 4.640 0.004 0.000 0.212 210 D C 0.666 176.905 176.300 -0.101 0.000 0.963 210 D CA 0.810 54.807 54.000 -0.005 0.000 0.864 210 D CB 0.043 40.840 40.800 -0.005 0.000 1.009 210 D HN 0.211 nan 8.370 nan 0.000 0.479 211 D N -0.144 120.127 120.400 -0.216 0.000 2.338 211 D HA -0.036 4.606 4.640 0.004 0.000 0.239 211 D C 0.985 176.754 176.300 -0.885 0.000 1.095 211 D CA 0.623 54.328 54.000 -0.492 0.000 0.888 211 D CB 0.434 40.892 40.800 -0.570 0.000 0.899 211 D HN 0.426 nan 8.370 nan 0.000 0.525 212 H N -1.942 117.024 119.070 -0.174 0.000 1.874 212 H HA 0.191 4.750 4.556 0.005 0.000 0.163 212 H C 1.622 176.915 175.328 -0.058 0.000 0.956 212 H CA 1.016 56.950 56.048 -0.191 0.000 0.967 212 H CB 1.501 31.042 29.762 -0.369 0.000 0.950 212 H HN 0.258 nan 8.280 nan 0.000 0.345 213 G N 1.330 110.197 108.800 0.112 0.000 3.131 213 G HA2 -0.195 3.767 3.960 0.004 0.000 0.198 213 G HA3 -0.195 3.767 3.960 0.004 0.000 0.198 213 G C 0.192 175.164 174.900 0.119 0.000 1.435 213 G CA 0.141 45.297 45.100 0.093 0.000 1.016 213 G HN 0.453 nan 8.290 nan 0.000 0.499 214 E N 1.773 122.065 120.200 0.153 0.000 2.277 214 E HA 0.600 4.952 4.350 0.004 0.000 0.274 214 E C 0.040 176.762 176.600 0.202 0.000 1.022 214 E CA -0.495 55.994 56.400 0.149 0.000 0.853 214 E CB 1.714 31.495 29.700 0.135 0.000 1.086 214 E HN 0.455 nan 8.360 nan 0.000 0.397 215 E N 2.009 122.289 120.200 0.134 0.000 2.418 215 E HA -0.092 4.261 4.350 0.004 0.000 0.261 215 E C 0.801 177.447 176.600 0.075 0.000 1.070 215 E CA -0.294 56.169 56.400 0.104 0.000 0.931 215 E CB 0.652 30.372 29.700 0.034 0.000 0.954 215 E HN 0.713 nan 8.360 nan 0.000 0.439 216 I N 4.614 125.147 120.570 -0.061 0.000 2.145 216 I HA -0.332 3.841 4.170 0.004 0.000 0.244 216 I C 1.797 177.785 176.117 -0.215 0.000 1.075 216 I CA 1.717 62.821 61.300 -0.326 0.000 1.332 216 I CB -0.156 37.385 38.000 -0.764 0.000 1.033 216 I HN 0.700 nan 8.210 nan 0.000 0.410 217 L N -0.187 120.924 121.223 -0.186 0.000 2.131 217 L HA -0.224 4.118 4.340 0.004 0.000 0.210 217 L C 2.464 179.295 176.870 -0.065 0.000 1.092 217 L CA 1.375 56.133 54.840 -0.136 0.000 0.759 217 L CB -0.762 41.225 42.059 -0.119 0.000 0.903 217 L HN 0.229 nan 8.230 nan 0.000 0.435 218 K N -0.348 120.040 120.400 -0.020 0.000 2.097 218 K HA -0.088 4.234 4.320 0.004 0.000 0.205 218 K C 2.302 178.926 176.600 0.040 0.000 1.050 218 K CA 1.377 57.675 56.287 0.018 0.000 0.938 218 K CB -0.165 32.363 32.500 0.046 0.000 0.718 218 K HN 0.120 nan 8.250 nan 0.000 0.442 219 S N 1.771 117.511 115.700 0.068 0.000 2.387 219 S HA -0.128 4.344 4.470 0.004 0.000 0.230 219 S C 1.839 176.493 174.600 0.091 0.000 1.035 219 S CA 1.211 59.472 58.200 0.102 0.000 1.014 219 S CB -0.362 62.933 63.200 0.160 0.000 0.836 219 S HN 0.216 nan 8.310 nan 0.000 0.466 220 L N 1.391 122.637 121.223 0.039 0.000 2.349 220 L HA -0.053 4.289 4.340 0.004 0.000 0.220 220 L C 1.019 177.895 176.870 0.009 0.000 1.130 220 L CA 0.658 55.497 54.840 -0.001 0.000 0.791 220 L CB -0.635 41.342 42.059 -0.137 0.000 0.918 220 L HN 0.155 nan 8.230 nan 0.000 0.444 221 E N 1.575 121.787 120.200 0.021 0.000 3.187 221 E HA -0.050 4.302 4.350 0.004 0.000 0.297 221 E C 0.366 176.996 176.600 0.049 0.000 1.515 221 E CA 0.464 56.877 56.400 0.021 0.000 1.641 221 E CB -0.218 29.492 29.700 0.017 0.000 1.314 221 E HN 0.569 nan 8.360 nan 0.000 0.462 222 E N -1.071 119.180 120.200 0.084 0.000 2.581 222 E HA 0.079 4.431 4.350 0.004 0.000 0.195 222 E C 0.762 177.457 176.600 0.158 0.000 0.936 222 E CA -0.095 56.367 56.400 0.104 0.000 1.387 222 E CB 0.568 30.328 29.700 0.100 0.000 1.424 222 E HN 0.249 nan 8.360 nan 0.000 0.742 223 G N 1.305 110.222 108.800 0.195 0.000 2.667 223 G HA2 0.039 4.002 3.960 0.004 0.000 0.250 223 G HA3 0.039 4.002 3.960 0.004 0.000 0.250 223 G C -0.073 174.915 174.900 0.147 0.000 1.212 223 G CA -0.114 45.144 45.100 0.264 0.000 0.874 223 G HN 0.024 nan 8.290 nan 0.000 0.561 224 D N -0.796 119.703 120.400 0.164 0.000 2.383 224 D HA -0.065 4.577 4.640 0.004 0.000 0.233 224 D C 1.366 177.705 176.300 0.066 0.000 1.233 224 D CA 0.161 54.224 54.000 0.105 0.000 0.881 224 D CB 0.555 41.422 40.800 0.112 0.000 1.212 224 D HN 0.304 nan 8.370 nan 0.000 0.467 225 D N 0.737 121.167 120.400 0.050 0.000 2.103 225 D HA -0.156 4.487 4.640 0.004 0.000 0.190 225 D C 0.223 176.540 176.300 0.027 0.000 0.997 225 D CA 1.232 55.252 54.000 0.033 0.000 0.833 225 D CB 0.031 40.848 40.800 0.027 0.000 0.961 225 D HN 0.492 nan 8.370 nan 0.000 0.447 226 D N 1.089 121.510 120.400 0.036 0.000 2.892 226 D HA 0.016 4.658 4.640 0.004 0.000 0.291 226 D C -0.374 175.960 176.300 0.058 0.000 1.341 226 D CA -0.171 53.849 54.000 0.033 0.000 0.844 226 D CB 0.213 41.028 40.800 0.025 0.000 1.093 226 D HN 0.044 nan 8.370 nan 0.000 0.480 227 D N 1.574 122.018 120.400 0.072 0.000 2.349 227 D HA -0.041 4.601 4.640 0.004 0.000 0.266 227 D C 1.128 177.506 176.300 0.130 0.000 1.293 227 D CA 0.005 54.079 54.000 0.123 0.000 0.926 227 D CB 0.859 41.737 40.800 0.130 0.000 1.090 227 D HN -0.169 nan 8.370 nan 0.000 0.502 228 K N 3.516 124.036 120.400 0.199 0.000 2.366 228 K HA -0.093 4.230 4.320 0.004 0.000 0.198 228 K C 1.429 178.251 176.600 0.371 0.000 1.044 228 K CA 0.181 56.582 56.287 0.191 0.000 0.973 228 K CB -0.109 32.452 32.500 0.102 0.000 0.767 228 K HN 0.476 nan 8.250 nan 0.000 0.475 229 F N 1.306 121.479 119.950 0.371 0.000 2.219 229 F HA -0.058 4.470 4.527 0.002 0.000 0.294 229 F C 1.946 177.808 175.800 0.104 0.000 1.086 229 F CA 0.380 58.578 58.000 0.331 0.000 1.330 229 F CB -0.229 38.782 39.000 0.019 0.000 1.047 229 F HN -0.096 nan 8.300 nan 0.000 0.495 230 L N 1.086 122.304 121.223 -0.008 0.000 2.079 230 L HA -0.104 4.238 4.340 0.004 0.000 0.210 230 L C 2.344 179.056 176.870 -0.264 0.000 1.081 230 L CA 2.146 56.823 54.840 -0.272 0.000 0.752 230 L CB -1.306 40.500 42.059 -0.421 0.000 0.896 230 L HN 0.149 nan 8.230 nan 0.000 0.433 231 A N -0.626 122.104 122.820 -0.150 0.000 1.940 231 A HA -0.213 4.110 4.320 0.004 0.000 0.219 231 A C 2.239 179.732 177.584 -0.152 0.000 1.176 231 A CA 1.960 53.924 52.037 -0.122 0.000 0.631 231 A CB -0.984 17.979 19.000 -0.062 0.000 0.814 231 A HN 0.515 nan 8.150 nan 0.000 0.446 232 L N -0.744 120.355 121.223 -0.206 0.000 2.027 232 L HA -0.092 4.251 4.340 0.004 0.000 0.206 232 L C 2.239 178.933 176.870 -0.293 0.000 1.074 232 L CA 2.059 56.760 54.840 -0.232 0.000 0.745 232 L CB -0.677 41.218 42.059 -0.274 0.000 0.898 232 L HN 0.370 nan 8.230 nan 0.000 0.433 233 L N -0.094 120.879 121.223 -0.417 0.000 1.989 233 L HA -0.225 4.117 4.340 0.004 0.000 0.211 233 L C 2.667 179.411 176.870 -0.211 0.000 1.071 233 L CA 1.839 56.501 54.840 -0.296 0.000 0.749 233 L CB -0.766 41.134 42.059 -0.266 0.000 0.890 233 L HN 0.249 nan 8.230 nan 0.000 0.431 234 R N -0.650 119.724 120.500 -0.211 0.000 2.133 234 R HA -0.204 4.138 4.340 0.004 0.000 0.245 234 R C 2.283 178.504 176.300 -0.130 0.000 1.137 234 R CA 2.067 58.067 56.100 -0.168 0.000 0.947 234 R CB -0.789 29.425 30.300 -0.144 0.000 0.865 234 R HN 0.448 nan 8.270 nan 0.000 0.437 235 S N -0.341 115.292 115.700 -0.112 0.000 2.383 235 S HA -0.084 4.388 4.470 0.004 0.000 0.227 235 S C 1.708 176.203 174.600 -0.174 0.000 1.026 235 S CA 1.551 59.694 58.200 -0.095 0.000 0.981 235 S CB -0.081 63.076 63.200 -0.072 0.000 0.818 235 S HN 0.397 nan 8.310 nan 0.000 0.472 236 T N 1.834 116.290 114.554 -0.163 0.000 3.155 236 T HA 0.185 4.537 4.350 0.004 0.000 0.264 236 T C 1.285 175.921 174.700 -0.107 0.000 1.160 236 T CA 0.617 62.634 62.100 -0.139 0.000 1.075 236 T CB -0.256 68.549 68.868 -0.106 0.000 0.921 236 T HN 0.374 nan 8.240 nan 0.000 0.533 237 I N -0.233 120.255 120.570 -0.136 0.000 3.790 237 I HA 0.071 4.244 4.170 0.004 0.000 0.305 237 I C 2.268 178.310 176.117 -0.125 0.000 1.253 237 I CA 0.450 61.653 61.300 -0.163 0.000 1.355 237 I CB 0.134 37.974 38.000 -0.267 0.000 1.137 237 I HN 0.162 nan 8.210 nan 0.000 0.435 238 Q N -0.371 119.368 119.800 -0.101 0.000 2.349 238 Q HA 0.011 4.353 4.340 0.004 0.000 0.209 238 Q C 2.268 178.229 176.000 -0.065 0.000 0.920 238 Q CA 0.849 56.624 55.803 -0.046 0.000 0.901 238 Q CB 0.189 28.938 28.738 0.018 0.000 1.021 238 Q HN 0.468 nan 8.270 nan 0.000 0.519 239 C N 0.515 119.701 119.300 -0.189 0.000 2.446 239 C HA 0.043 4.505 4.460 0.004 0.000 0.279 239 C C 2.246 177.152 174.990 -0.139 0.000 1.366 239 C CA 0.501 59.331 59.018 -0.314 0.000 1.763 239 C CB -0.552 26.863 27.740 -0.542 0.000 1.929 239 C HN 0.446 nan 8.230 nan 0.000 0.509 240 L N -0.321 120.854 121.223 -0.079 0.000 2.354 240 L HA 0.002 4.345 4.340 0.004 0.000 0.212 240 L C 2.466 179.352 176.870 0.027 0.000 1.091 240 L CA 0.993 55.824 54.840 -0.014 0.000 0.828 240 L CB -0.430 41.637 42.059 0.014 0.000 0.973 240 L HN 0.327 nan 8.230 nan 0.000 0.461 241 T N -0.850 113.721 114.554 0.028 0.000 2.815 241 T HA 0.089 4.441 4.350 0.004 0.000 0.244 241 T C 0.794 175.525 174.700 0.052 0.000 1.040 241 T CA 0.558 62.691 62.100 0.054 0.000 1.176 241 T CB 0.104 68.997 68.868 0.041 0.000 0.880 241 T HN 0.117 nan 8.240 nan 0.000 0.414 242 R N 1.679 122.207 120.500 0.047 0.000 2.564 242 R HA 0.239 4.581 4.340 0.004 0.000 0.282 242 R C -2.128 174.237 176.300 0.109 0.000 1.573 242 R CA -1.730 54.416 56.100 0.076 0.000 1.588 242 R CB 1.445 31.785 30.300 0.066 0.000 1.154 242 R HN 0.280 nan 8.270 nan 0.000 0.606 243 P HA -0.324 nan 4.420 nan 0.000 0.217 243 P C 1.197 178.745 177.300 0.414 0.000 1.158 243 P CA 1.566 64.797 63.100 0.218 0.000 0.887 243 P CB 0.294 32.223 31.700 0.382 0.000 0.792 244 E N 0.895 121.346 120.200 0.418 0.000 2.130 244 E HA -0.196 4.156 4.350 0.004 0.000 0.196 244 E C 1.987 178.748 176.600 0.269 0.000 0.998 244 E CA 1.240 57.876 56.400 0.394 0.000 0.806 244 E CB -1.196 28.631 29.700 0.212 0.000 0.738 244 E HN 0.317 nan 8.360 nan 0.000 0.459 245 L N 0.187 121.514 121.223 0.173 0.000 2.610 245 L HA -0.019 4.323 4.340 0.004 0.000 0.232 245 L C 1.934 178.842 176.870 0.063 0.000 1.149 245 L CA 0.491 55.389 54.840 0.097 0.000 0.872 245 L CB -0.249 41.849 42.059 0.066 0.000 0.992 245 L HN 0.208 nan 8.230 nan 0.000 0.447 246 Y N -1.491 118.774 120.300 -0.058 0.000 2.559 246 Y HA 0.046 4.598 4.550 0.003 0.000 0.279 246 Y C 1.877 177.657 175.900 -0.199 0.000 1.117 246 Y CA 0.343 58.321 58.100 -0.202 0.000 1.263 246 Y CB -0.174 38.046 38.460 -0.400 0.000 1.230 246 Y HN -0.049 nan 8.280 nan 0.000 0.528 247 F N 0.047 119.819 119.950 -0.297 0.000 2.186 247 F HA -0.112 4.418 4.527 0.005 0.000 0.299 247 F C 2.376 178.054 175.800 -0.204 0.000 1.090 247 F CA 1.539 59.346 58.000 -0.322 0.000 1.307 247 F CB -0.905 38.084 39.000 -0.018 0.000 1.019 247 F HN -0.083 nan 8.300 nan 0.000 0.489 248 V N -0.194 119.782 119.914 0.104 0.000 2.407 248 V HA -0.283 3.840 4.120 0.004 0.000 0.248 248 V C 1.960 178.105 176.094 0.085 0.000 1.055 248 V CA 2.029 64.437 62.300 0.179 0.000 1.049 248 V CB -0.458 31.477 31.823 0.186 0.000 0.662 248 V HN 0.300 nan 8.190 nan 0.000 0.455 249 D N -0.524 119.834 120.400 -0.071 0.000 2.317 249 D HA -0.046 4.596 4.640 0.004 0.000 0.211 249 D C 1.968 178.186 176.300 -0.138 0.000 0.966 249 D CA 0.741 54.681 54.000 -0.100 0.000 0.876 249 D CB 0.519 41.245 40.800 -0.122 0.000 0.927 249 D HN 0.333 nan 8.370 nan 0.000 0.519 250 V N 0.542 120.315 119.914 -0.235 0.000 2.878 250 V HA -0.084 4.039 4.120 0.004 0.000 0.250 250 V C 2.419 178.486 176.094 -0.045 0.000 1.075 250 V CA 0.595 62.784 62.300 -0.185 0.000 1.096 250 V CB 0.087 31.731 31.823 -0.298 0.000 0.724 250 V HN 0.124 nan 8.190 nan 0.000 0.467 251 L N -0.140 121.085 121.223 0.004 0.000 2.007 251 L HA -0.102 4.241 4.340 0.004 0.000 0.205 251 L C 2.717 179.659 176.870 0.121 0.000 1.073 251 L CA 1.659 56.526 54.840 0.046 0.000 0.744 251 L CB -0.716 41.346 42.059 0.006 0.000 0.898 251 L HN 0.261 nan 8.230 nan 0.000 0.435 252 R N 0.497 121.127 120.500 0.218 0.000 2.113 252 R HA -0.179 4.163 4.340 0.004 0.000 0.244 252 R C 2.147 178.488 176.300 0.068 0.000 1.142 252 R CA 2.321 58.518 56.100 0.162 0.000 0.953 252 R CB -1.002 29.330 30.300 0.054 0.000 0.860 252 R HN 0.239 nan 8.270 nan 0.000 0.438 253 S N 0.278 115.996 115.700 0.030 0.000 2.404 253 S HA -0.109 4.364 4.470 0.004 0.000 0.216 253 S C 2.002 176.614 174.600 0.020 0.000 1.039 253 S CA 1.420 59.627 58.200 0.011 0.000 1.062 253 S CB -1.064 62.131 63.200 -0.008 0.000 1.046 253 S HN 0.611 nan 8.310 nan 0.000 0.415 254 A N 1.491 124.322 122.820 0.019 0.000 1.944 254 A HA -0.242 4.080 4.320 0.004 0.000 0.222 254 A C 2.073 179.676 177.584 0.031 0.000 1.237 254 A CA 2.150 54.202 52.037 0.024 0.000 0.668 254 A CB -1.239 17.779 19.000 0.029 0.000 0.830 254 A HN 0.542 nan 8.150 nan 0.000 0.471 255 I N -0.691 119.903 120.570 0.039 0.000 2.423 255 I HA -0.244 3.928 4.170 0.004 0.000 0.254 255 I C 1.741 177.881 176.117 0.038 0.000 1.151 255 I CA 1.479 62.804 61.300 0.042 0.000 1.421 255 I CB -0.421 37.620 38.000 0.067 0.000 1.079 255 I HN 0.330 nan 8.210 nan 0.000 0.431 256 N N 0.932 119.653 118.700 0.034 0.000 2.463 256 N HA -0.032 4.711 4.740 0.004 0.000 0.181 256 N C 0.092 175.611 175.510 0.014 0.000 1.078 256 N CA 0.341 53.404 53.050 0.021 0.000 0.902 256 N CB 0.097 38.593 38.487 0.014 0.000 0.970 256 N HN 0.121 nan 8.380 nan 0.000 0.451 257 K N -2.062 118.348 120.400 0.016 0.000 3.251 257 K HA -0.173 4.150 4.320 0.004 0.000 0.282 257 K C 0.054 176.656 176.600 0.004 0.000 1.201 257 K CA 0.907 57.201 56.287 0.012 0.000 0.827 257 K CB -1.997 30.510 32.500 0.011 0.000 1.286 257 K HN 0.153 nan 8.250 nan 0.000 0.503 258 T N -0.873 113.682 114.554 0.002 0.000 3.018 258 T HA 0.085 4.438 4.350 0.004 0.000 0.246 258 T C 1.166 175.859 174.700 -0.010 0.000 1.026 258 T CA 0.536 62.633 62.100 -0.005 0.000 1.081 258 T CB 0.335 69.199 68.868 -0.007 0.000 0.970 258 T HN 0.500 nan 8.240 nan 0.000 0.475 259 G N 1.487 110.283 108.800 -0.007 0.000 2.732 259 G HA2 0.270 4.232 3.960 0.004 0.000 0.244 259 G HA3 0.270 4.232 3.960 0.004 0.000 0.244 259 G C 0.871 175.761 174.900 -0.017 0.000 1.226 259 G CA 0.444 45.536 45.100 -0.012 0.000 0.860 259 G HN 0.362 nan 8.290 nan 0.000 0.583 260 T N -2.622 111.916 114.554 -0.026 0.000 3.084 260 T HA 0.157 4.509 4.350 0.004 0.000 0.270 260 T C 0.178 174.858 174.700 -0.033 0.000 1.008 260 T CA -0.140 61.939 62.100 -0.036 0.000 0.900 260 T CB 0.382 69.216 68.868 -0.056 0.000 1.084 260 T HN 0.379 nan 8.240 nan 0.000 0.538 261 D N 2.250 122.640 120.400 -0.016 0.000 2.295 261 D HA 0.242 4.884 4.640 0.004 0.000 0.248 261 D C -0.499 175.806 176.300 0.009 0.000 1.154 261 D CA -0.160 53.839 54.000 -0.002 0.000 0.857 261 D CB 1.433 42.243 40.800 0.018 0.000 1.117 261 D HN 0.210 nan 8.370 nan 0.000 0.468 262 E N 1.425 121.629 120.200 0.006 0.000 2.223 262 E HA 0.436 4.788 4.350 0.004 0.000 0.282 262 E C 0.939 177.555 176.600 0.026 0.000 1.046 262 E CA 0.376 56.781 56.400 0.009 0.000 0.857 262 E CB 0.475 30.173 29.700 -0.003 0.000 1.055 262 E HN 0.629 nan 8.360 nan 0.000 0.409 263 G N 3.368 112.187 108.800 0.032 0.000 2.143 263 G HA2 -0.350 3.612 3.960 0.004 0.000 0.248 263 G HA3 -0.350 3.612 3.960 0.004 0.000 0.248 263 G C 1.077 176.025 174.900 0.081 0.000 0.991 263 G CA 0.717 45.849 45.100 0.054 0.000 0.689 263 G HN 0.757 nan 8.290 nan 0.000 0.522 264 A N -0.471 122.393 122.820 0.073 0.000 1.917 264 A HA 0.088 4.410 4.320 0.004 0.000 0.219 264 A C 2.415 180.053 177.584 0.090 0.000 1.182 264 A CA 2.362 54.449 52.037 0.084 0.000 0.633 264 A CB -0.274 18.762 19.000 0.061 0.000 0.819 264 A HN 1.404 nan 8.150 nan 0.000 0.448 265 L N -0.231 121.042 121.223 0.084 0.000 1.989 265 L HA -0.140 4.202 4.340 0.004 0.000 0.211 265 L C 2.480 179.395 176.870 0.075 0.000 1.071 265 L CA 2.985 57.864 54.840 0.066 0.000 0.749 265 L CB -1.163 40.940 42.059 0.073 0.000 0.890 265 L HN 0.384 nan 8.230 nan 0.000 0.431 266 T N -0.328 114.310 114.554 0.140 0.000 2.812 266 T HA -0.129 4.223 4.350 0.004 0.000 0.264 266 T C 2.027 176.797 174.700 0.116 0.000 1.042 266 T CA 0.959 63.148 62.100 0.148 0.000 1.140 266 T CB -0.316 68.692 68.868 0.233 0.000 0.870 266 T HN 0.235 nan 8.240 nan 0.000 0.445 267 R N 0.845 121.416 120.500 0.118 0.000 2.200 267 R HA -0.050 4.292 4.340 0.004 0.000 0.234 267 R C 1.716 178.098 176.300 0.136 0.000 1.127 267 R CA 0.956 57.132 56.100 0.125 0.000 0.989 267 R CB -0.375 30.002 30.300 0.128 0.000 0.869 267 R HN 0.356 nan 8.270 nan 0.000 0.459 268 I N -0.704 119.938 120.570 0.119 0.000 2.729 268 I HA -0.108 4.064 4.170 0.004 0.000 0.256 268 I C 2.377 178.484 176.117 -0.017 0.000 1.115 268 I CA 0.406 61.761 61.300 0.091 0.000 1.446 268 I CB -1.212 36.878 38.000 0.151 0.000 1.176 268 I HN -0.155 nan 8.210 nan 0.000 0.446 269 V N 1.851 121.755 119.914 -0.017 0.000 2.252 269 V HA -0.324 3.799 4.120 0.004 0.000 0.249 269 V C 2.845 178.940 176.094 0.003 0.000 1.056 269 V CA 2.899 65.165 62.300 -0.056 0.000 1.022 269 V CB -1.452 30.317 31.823 -0.089 0.000 0.641 269 V HN 0.592 nan 8.190 nan 0.000 0.445 270 T N -0.910 113.694 114.554 0.083 0.000 2.720 270 T HA -0.256 4.096 4.350 0.004 0.000 0.268 270 T C 1.886 176.752 174.700 0.276 0.000 1.037 270 T CA 2.367 64.637 62.100 0.283 0.000 1.144 270 T CB -1.049 68.007 68.868 0.314 0.000 0.864 270 T HN 0.666 nan 8.240 nan 0.000 0.444 271 T N 0.559 115.190 114.554 0.127 0.000 2.777 271 T HA 0.001 4.353 4.350 0.004 0.000 0.266 271 T C 2.031 176.730 174.700 -0.001 0.000 1.040 271 T CA 0.488 62.628 62.100 0.066 0.000 1.141 271 T CB -0.241 68.668 68.868 0.069 0.000 0.868 271 T HN 0.276 nan 8.240 nan 0.000 0.444 272 R N 1.258 121.700 120.500 -0.096 0.000 2.280 272 R HA 0.516 4.858 4.340 0.004 0.000 0.195 272 R C 2.645 178.903 176.300 -0.070 0.000 0.935 272 R CA 0.683 56.672 56.100 -0.185 0.000 1.033 272 R CB -1.253 28.750 30.300 -0.497 0.000 0.964 272 R HN 0.544 nan 8.270 nan 0.000 0.489 273 A N 1.949 124.785 122.820 0.026 0.000 1.903 273 A HA -0.207 4.115 4.320 0.004 0.000 0.219 273 A C 1.585 179.231 177.584 0.103 0.000 1.191 273 A CA 1.592 53.671 52.037 0.070 0.000 0.638 273 A CB -0.277 18.811 19.000 0.148 0.000 0.823 273 A HN 0.358 nan 8.150 nan 0.000 0.451 274 E N -1.272 119.013 120.200 0.142 0.000 2.465 274 E HA 0.263 4.615 4.350 0.004 0.000 0.191 274 E C 0.853 177.474 176.600 0.035 0.000 1.053 274 E CA -0.092 56.364 56.400 0.093 0.000 0.869 274 E CB 0.107 29.848 29.700 0.068 0.000 0.977 274 E HN 0.725 nan 8.360 nan 0.000 0.483 275 I N 0.403 120.980 120.570 0.011 0.000 4.987 275 I HA 0.002 4.175 4.170 0.004 0.000 0.240 275 I C 0.510 176.621 176.117 -0.009 0.000 0.946 275 I CA -0.079 61.219 61.300 -0.004 0.000 2.026 275 I CB 0.429 38.418 38.000 -0.019 0.000 1.509 275 I HN -0.018 nan 8.210 nan 0.000 0.472 276 D N 0.540 120.915 120.400 -0.042 0.000 2.623 276 D HA 0.081 4.723 4.640 0.004 0.000 0.252 276 D C 1.303 177.572 176.300 -0.052 0.000 1.294 276 D CA -0.236 53.750 54.000 -0.022 0.000 0.824 276 D CB 0.181 40.994 40.800 0.022 0.000 1.070 276 D HN 0.069 nan 8.370 nan 0.000 0.487 277 L N 0.922 122.098 121.223 -0.080 0.000 2.042 277 L HA -0.057 4.285 4.340 0.004 0.000 0.210 277 L C 2.173 179.020 176.870 -0.039 0.000 1.076 277 L CA 1.810 56.596 54.840 -0.090 0.000 0.749 277 L CB -0.444 41.563 42.059 -0.087 0.000 0.893 277 L HN 0.051 nan 8.230 nan 0.000 0.432 278 K N -1.310 119.080 120.400 -0.016 0.000 2.063 278 K HA -0.163 4.159 4.320 0.004 0.000 0.208 278 K C 1.847 178.459 176.600 0.019 0.000 1.048 278 K CA 1.856 58.144 56.287 0.002 0.000 0.928 278 K CB -0.070 32.435 32.500 0.009 0.000 0.713 278 K HN 0.286 nan 8.250 nan 0.000 0.442 279 V N 1.370 121.300 119.914 0.027 0.000 2.323 279 V HA -0.239 3.883 4.120 0.004 0.000 0.244 279 V C 2.230 178.364 176.094 0.067 0.000 1.041 279 V CA 1.748 64.077 62.300 0.048 0.000 1.025 279 V CB -0.384 31.474 31.823 0.058 0.000 0.656 279 V HN 0.315 nan 8.190 nan 0.000 0.451 280 I N 1.126 121.736 120.570 0.067 0.000 2.145 280 I HA -0.278 3.894 4.170 0.004 0.000 0.244 280 I C 2.627 178.808 176.117 0.106 0.000 1.075 280 I CA 2.017 63.377 61.300 0.100 0.000 1.332 280 I CB -1.083 36.949 38.000 0.053 0.000 1.033 280 I HN 0.437 nan 8.210 nan 0.000 0.410 281 G N 0.168 109.000 108.800 0.054 0.000 2.446 281 G HA2 -0.254 3.708 3.960 0.004 0.000 0.217 281 G HA3 -0.254 3.708 3.960 0.004 0.000 0.217 281 G C 1.516 176.489 174.900 0.122 0.000 1.168 281 G CA 0.843 45.983 45.100 0.066 0.000 0.771 281 G HN 0.415 nan 8.290 nan 0.000 0.551 282 E N 0.194 120.444 120.200 0.083 0.000 2.077 282 E HA -0.088 4.264 4.350 0.004 0.000 0.193 282 E C 2.267 178.915 176.600 0.081 0.000 0.989 282 E CA 0.976 57.419 56.400 0.071 0.000 0.800 282 E CB 0.016 29.746 29.700 0.050 0.000 0.746 282 E HN 0.261 nan 8.360 nan 0.000 0.452 283 E N -0.513 119.743 120.200 0.093 0.000 2.511 283 E HA -0.117 4.236 4.350 0.004 0.000 0.196 283 E C 1.000 177.656 176.600 0.094 0.000 1.066 283 E CA 0.372 56.821 56.400 0.080 0.000 0.871 283 E CB 0.093 29.845 29.700 0.086 0.000 0.863 283 E HN 0.393 nan 8.360 nan 0.000 0.520 284 Y N 1.062 121.366 120.300 0.008 0.000 2.266 284 Y HA -0.014 4.538 4.550 0.004 0.000 0.294 284 Y C 2.405 178.302 175.900 -0.004 0.000 1.127 284 Y CA 1.038 59.138 58.100 0.000 0.000 1.140 284 Y CB 0.119 38.578 38.460 -0.003 0.000 1.071 284 Y HN -0.101 nan 8.280 nan 0.000 0.525 285 Q N 1.375 121.229 119.800 0.090 0.000 2.181 285 Q HA -0.262 4.080 4.340 0.004 0.000 0.205 285 Q C 2.324 178.284 176.000 -0.067 0.000 0.980 285 Q CA 1.835 57.646 55.803 0.014 0.000 0.862 285 Q CB -0.327 28.448 28.738 0.061 0.000 0.905 285 Q HN 0.539 nan 8.270 nan 0.000 0.429 286 R N -0.142 120.325 120.500 -0.055 0.000 2.066 286 R HA -0.141 4.201 4.340 0.004 0.000 0.232 286 R C 2.219 178.457 176.300 -0.103 0.000 1.131 286 R CA 1.602 57.668 56.100 -0.057 0.000 0.955 286 R CB -0.130 30.154 30.300 -0.028 0.000 0.851 286 R HN -0.003 nan 8.270 nan 0.000 0.432 287 R N 0.266 120.670 120.500 -0.160 0.000 2.189 287 R HA 0.049 4.391 4.340 0.004 0.000 0.218 287 R C 1.084 177.235 176.300 -0.248 0.000 1.074 287 R CA 1.361 57.347 56.100 -0.190 0.000 0.991 287 R CB 0.005 30.183 30.300 -0.203 0.000 0.883 287 R HN 0.320 nan 8.270 nan 0.000 0.457 288 N N -1.355 117.144 118.700 -0.335 0.000 2.257 288 N HA 0.063 4.806 4.740 0.004 0.000 0.200 288 N C -0.609 174.811 175.510 -0.150 0.000 1.163 288 N CA 0.662 53.538 53.050 -0.290 0.000 0.891 288 N CB 0.961 39.158 38.487 -0.484 0.000 1.067 288 N HN -0.032 nan 8.380 nan 0.000 0.497 289 S N 0.474 116.105 115.700 -0.117 0.000 3.672 289 S HA -0.156 4.317 4.470 0.004 0.000 0.319 289 S C -0.251 174.331 174.600 -0.030 0.000 1.151 289 S CA 0.543 58.709 58.200 -0.057 0.000 0.911 289 S CB -1.422 61.750 63.200 -0.047 0.000 0.939 289 S HN 0.365 nan 8.310 nan 0.000 0.524 290 I N -0.217 120.342 120.570 -0.018 0.000 2.710 290 I HA 0.305 4.478 4.170 0.004 0.000 0.290 290 I C -2.886 173.299 176.117 0.114 0.000 1.318 290 I CA -2.224 59.098 61.300 0.037 0.000 1.045 290 I CB 2.604 40.631 38.000 0.045 0.000 1.307 290 I HN -0.219 nan 8.210 nan 0.000 0.424 291 P HA 0.062 nan 4.420 nan 0.000 0.271 291 P C 0.656 178.041 177.300 0.141 0.000 1.226 291 P CA -0.317 62.855 63.100 0.120 0.000 0.765 291 P CB 0.678 32.409 31.700 0.052 0.000 0.835 292 L N 5.442 126.755 121.223 0.150 0.000 2.103 292 L HA -0.266 4.077 4.340 0.004 0.000 0.215 292 L C 2.043 178.834 176.870 -0.132 0.000 1.080 292 L CA 2.025 56.763 54.840 -0.171 0.000 0.764 292 L CB -1.141 40.614 42.059 -0.508 0.000 0.890 292 L HN 0.506 nan 8.230 nan 0.000 0.435 293 E N -0.943 119.209 120.200 -0.080 0.000 2.160 293 E HA -0.300 4.053 4.350 0.004 0.000 0.195 293 E C 1.823 178.390 176.600 -0.055 0.000 0.991 293 E CA 1.617 57.970 56.400 -0.079 0.000 0.810 293 E CB -0.279 29.388 29.700 -0.056 0.000 0.742 293 E HN 0.397 nan 8.360 nan 0.000 0.466 294 K N 0.787 121.176 120.400 -0.017 0.000 2.186 294 K HA 0.188 4.510 4.320 0.004 0.000 0.202 294 K C 2.012 178.614 176.600 0.004 0.000 1.052 294 K CA 1.157 57.441 56.287 -0.005 0.000 0.965 294 K CB -0.355 32.152 32.500 0.013 0.000 0.746 294 K HN 0.258 nan 8.250 nan 0.000 0.457 295 A N 0.658 123.495 122.820 0.029 0.000 1.902 295 A HA -0.124 4.198 4.320 0.004 0.000 0.217 295 A C 2.126 179.704 177.584 -0.010 0.000 1.181 295 A CA 1.387 53.455 52.037 0.051 0.000 0.623 295 A CB -0.596 18.497 19.000 0.154 0.000 0.818 295 A HN 0.205 nan 8.150 nan 0.000 0.443 296 I N 0.090 120.621 120.570 -0.066 0.000 2.233 296 I HA -0.158 4.014 4.170 0.004 0.000 0.243 296 I C 2.117 178.184 176.117 -0.083 0.000 1.093 296 I CA 1.631 62.873 61.300 -0.097 0.000 1.380 296 I CB -0.354 37.553 38.000 -0.155 0.000 1.067 296 I HN 0.443 nan 8.210 nan 0.000 0.413 297 T N -1.082 113.428 114.554 -0.073 0.000 3.434 297 T HA 0.044 4.396 4.350 0.004 0.000 0.249 297 T C 1.111 175.788 174.700 -0.037 0.000 1.050 297 T CA -0.131 61.932 62.100 -0.063 0.000 0.952 297 T CB -0.211 68.620 68.868 -0.061 0.000 1.046 297 T HN 0.252 nan 8.240 nan 0.000 0.590 298 K N 1.688 122.072 120.400 -0.027 0.000 2.008 298 K HA -0.151 4.171 4.320 0.004 0.000 0.226 298 K C 1.488 178.082 176.600 -0.011 0.000 0.994 298 K CA 1.970 58.250 56.287 -0.011 0.000 1.069 298 K CB -0.213 32.286 32.500 -0.001 0.000 0.760 298 K HN 0.159 nan 8.250 nan 0.000 0.465 299 D N -0.216 120.181 120.400 -0.006 0.000 2.162 299 D HA -0.023 4.619 4.640 0.004 0.000 0.203 299 D C 0.422 176.717 176.300 -0.008 0.000 0.967 299 D CA 0.938 54.935 54.000 -0.005 0.000 0.840 299 D CB 0.073 40.873 40.800 0.001 0.000 0.972 299 D HN 0.314 nan 8.370 nan 0.000 0.482 300 T N -0.302 114.248 114.554 -0.008 0.000 2.942 300 T HA 0.627 4.979 4.350 0.004 0.000 0.289 300 T C 0.306 174.990 174.700 -0.027 0.000 1.044 300 T CA -0.709 61.386 62.100 -0.009 0.000 1.023 300 T CB 2.495 71.370 68.868 0.012 0.000 1.123 300 T HN -0.169 nan 8.240 nan 0.000 0.512 301 R N 0.453 120.932 120.500 -0.034 0.000 2.568 301 R HA 0.323 4.666 4.340 0.004 0.000 0.232 301 R C 0.416 176.676 176.300 -0.067 0.000 1.412 301 R CA -0.451 55.615 56.100 -0.058 0.000 1.492 301 R CB 0.678 30.943 30.300 -0.058 0.000 1.441 301 R HN 0.825 nan 8.270 nan 0.000 0.768 302 G N -0.365 108.404 108.800 -0.052 0.000 2.508 302 G HA2 0.017 3.979 3.960 0.004 0.000 0.278 302 G HA3 0.017 3.979 3.960 0.004 0.000 0.278 302 G C 0.525 175.338 174.900 -0.145 0.000 1.389 302 G CA -0.336 44.718 45.100 -0.077 0.000 1.050 302 G HN 0.152 nan 8.290 nan 0.000 0.522 303 D N -1.211 119.029 120.400 -0.267 0.000 2.182 303 D HA -0.161 4.481 4.640 0.004 0.000 0.201 303 D C 1.779 177.865 176.300 -0.357 0.000 0.986 303 D CA 1.314 54.972 54.000 -0.569 0.000 0.847 303 D CB -0.057 40.028 40.800 -1.192 0.000 0.942 303 D HN 0.369 nan 8.370 nan 0.000 0.467 304 Y N 2.015 122.220 120.300 -0.158 0.000 2.133 304 Y HA -0.158 4.395 4.550 0.003 0.000 0.287 304 Y C 2.046 177.971 175.900 0.042 0.000 1.134 304 Y CA 1.569 59.741 58.100 0.120 0.000 1.133 304 Y CB -0.315 38.210 38.460 0.109 0.000 0.987 304 Y HN -0.159 nan 8.280 nan 0.000 0.502 305 E N 0.158 120.180 120.200 -0.297 0.000 2.150 305 E HA -0.141 4.211 4.350 0.004 0.000 0.193 305 E C 2.143 178.588 176.600 -0.258 0.000 0.985 305 E CA 1.195 57.359 56.400 -0.394 0.000 0.814 305 E CB -0.099 29.476 29.700 -0.209 0.000 0.752 305 E HN 0.388 nan 8.360 nan 0.000 0.466 306 K N 0.021 120.314 120.400 -0.178 0.000 2.025 306 K HA -0.145 4.177 4.320 0.004 0.000 0.207 306 K C 2.054 178.579 176.600 -0.125 0.000 1.049 306 K CA 1.316 57.518 56.287 -0.142 0.000 0.933 306 K CB -0.047 32.368 32.500 -0.141 0.000 0.714 306 K HN 0.042 nan 8.250 nan 0.000 0.438 307 M N 1.014 120.576 119.600 -0.062 0.000 2.108 307 M HA -0.140 4.343 4.480 0.004 0.000 0.261 307 M C 1.489 177.688 176.300 -0.167 0.000 1.066 307 M CA 1.637 56.922 55.300 -0.025 0.000 1.107 307 M CB -0.327 32.409 32.600 0.225 0.000 1.356 307 M HN 0.174 nan 8.290 nan 0.000 0.406 308 L N -0.475 120.615 121.223 -0.222 0.000 2.042 308 L HA -0.196 4.146 4.340 0.004 0.000 0.210 308 L C 2.442 179.173 176.870 -0.231 0.000 1.076 308 L CA 1.607 56.288 54.840 -0.266 0.000 0.749 308 L CB -1.286 40.544 42.059 -0.382 0.000 0.893 308 L HN 0.442 nan 8.230 nan 0.000 0.432 309 V N -2.957 116.835 119.914 -0.204 0.000 2.379 309 V HA -0.057 4.065 4.120 0.004 0.000 0.245 309 V C 2.648 178.651 176.094 -0.151 0.000 1.044 309 V CA 1.274 63.476 62.300 -0.162 0.000 1.036 309 V CB -1.206 30.539 31.823 -0.131 0.000 0.664 309 V HN 0.287 nan 8.190 nan 0.000 0.453 310 A N 0.706 123.431 122.820 -0.160 0.000 1.978 310 A HA -0.080 4.242 4.320 0.004 0.000 0.220 310 A C 2.244 179.674 177.584 -0.257 0.000 1.170 310 A CA 2.199 54.136 52.037 -0.166 0.000 0.636 310 A CB -0.766 18.122 19.000 -0.187 0.000 0.810 310 A HN 0.592 nan 8.150 nan 0.000 0.448 311 L N -0.830 120.194 121.223 -0.332 0.000 2.376 311 L HA -0.042 4.300 4.340 0.004 0.000 0.219 311 L C 1.904 178.626 176.870 -0.247 0.000 1.133 311 L CA 0.439 55.024 54.840 -0.426 0.000 0.816 311 L CB -0.242 41.500 42.059 -0.529 0.000 0.933 311 L HN 0.380 nan 8.230 nan 0.000 0.449 312 L N -1.169 119.947 121.223 -0.178 0.000 2.554 312 L HA 0.119 4.462 4.340 0.004 0.000 0.226 312 L C 1.721 178.550 176.870 -0.069 0.000 1.137 312 L CA 0.683 55.451 54.840 -0.119 0.000 0.863 312 L CB -0.274 41.712 42.059 -0.121 0.000 0.985 312 L HN 0.449 nan 8.230 nan 0.000 0.451 313 G N -0.457 108.312 108.800 -0.053 0.000 2.659 313 G HA2 -0.230 3.732 3.960 0.004 0.000 0.212 313 G HA3 -0.230 3.732 3.960 0.004 0.000 0.212 313 G C 0.333 175.242 174.900 0.015 0.000 1.226 313 G CA -0.445 44.660 45.100 0.009 0.000 0.739 313 G HN 0.270 nan 8.290 nan 0.000 0.528 314 E N 2.307 122.497 120.200 -0.017 0.000 1.896 314 E HA 0.144 4.496 4.350 0.004 0.000 0.276 314 E C 0.927 177.513 176.600 -0.023 0.000 1.171 314 E CA 0.093 56.482 56.400 -0.018 0.000 1.118 314 E CB 0.565 30.248 29.700 -0.029 0.000 1.077 314 E HN 0.502 nan 8.360 nan 0.000 0.452 315 D N 1.591 121.994 120.400 0.005 0.000 2.178 315 D HA -0.142 4.501 4.640 0.004 0.000 0.201 315 D C -0.004 176.287 176.300 -0.016 0.000 0.980 315 D CA 0.847 54.850 54.000 0.006 0.000 0.842 315 D CB 0.408 41.251 40.800 0.071 0.000 0.948 315 D HN 0.241 nan 8.370 nan 0.000 0.472 316 D N 0.329 120.719 120.400 -0.016 0.000 2.722 316 D HA 0.272 4.914 4.640 0.004 0.000 0.239 316 D C 0.052 176.335 176.300 -0.028 0.000 1.249 316 D CA -0.077 53.910 54.000 -0.022 0.000 0.830 316 D CB 0.646 41.437 40.800 -0.016 0.000 1.025 316 D HN 0.103 nan 8.370 nan 0.000 0.486 317 A N 0.000 122.798 122.820 -0.037 0.000 2.254 317 A HA 0.000 4.322 4.320 0.004 0.000 0.244 317 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 317 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486