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 3q09_1_B DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.672 176.600 0.119 0.000 0.988 8 K CA 0.000 56.329 56.287 0.069 0.000 0.838 8 K CB 0.000 32.527 32.500 0.046 0.000 1.064 9 I N 3.649 124.277 120.570 0.097 0.000 2.448 9 I HA 0.215 4.387 4.170 0.004 0.000 0.281 9 I C -0.573 175.573 176.117 0.049 0.000 1.027 9 I CA -0.465 60.896 61.300 0.101 0.000 1.111 9 I CB 1.602 39.630 38.000 0.046 0.000 1.236 9 I HN 0.437 nan 8.210 nan 0.000 0.452 10 E N 5.444 125.680 120.200 0.061 0.000 2.175 10 E HA 0.270 4.622 4.350 0.004 0.000 0.278 10 E C 0.679 177.288 176.600 0.014 0.000 0.969 10 E CA -0.546 55.873 56.400 0.032 0.000 0.796 10 E CB 2.304 32.027 29.700 0.038 0.000 1.104 10 E HN 0.479 nan 8.360 nan 0.000 0.395 11 R N 2.825 123.322 120.500 -0.005 0.000 2.105 11 R HA -0.140 4.203 4.340 0.004 0.000 0.239 11 R C 1.834 178.129 176.300 -0.008 0.000 1.135 11 R CA 1.929 58.016 56.100 -0.021 0.000 0.967 11 R CB -0.376 29.910 30.300 -0.023 0.000 0.861 11 R HN 0.711 nan 8.270 nan 0.000 0.442 12 G N -1.055 107.749 108.800 0.007 0.000 2.422 12 G HA2 -0.185 3.777 3.960 0.004 0.000 0.218 12 G HA3 -0.185 3.777 3.960 0.004 0.000 0.218 12 G C 1.165 176.079 174.900 0.024 0.000 1.140 12 G CA 1.150 46.260 45.100 0.015 0.000 0.775 12 G HN 0.359 nan 8.290 nan 0.000 0.545 13 T N 0.555 115.130 114.554 0.036 0.000 2.866 13 T HA 0.066 4.418 4.350 0.004 0.000 0.250 13 T C 2.259 176.998 174.700 0.065 0.000 1.033 13 T CA 0.507 62.642 62.100 0.060 0.000 1.145 13 T CB -0.082 68.838 68.868 0.088 0.000 0.866 13 T HN 0.171 nan 8.240 nan 0.000 0.434 14 I N 0.985 121.582 120.570 0.046 0.000 2.423 14 I HA -0.045 4.128 4.170 0.004 0.000 0.254 14 I C 1.496 177.582 176.117 -0.051 0.000 1.151 14 I CA 1.141 62.421 61.300 -0.034 0.000 1.421 14 I CB -0.000 37.882 38.000 -0.196 0.000 1.079 14 I HN 0.200 nan 8.210 nan 0.000 0.431 15 L N -0.425 120.778 121.223 -0.033 0.000 2.599 15 L HA -0.013 4.329 4.340 0.004 0.000 0.230 15 L C 1.498 178.350 176.870 -0.030 0.000 1.141 15 L CA 0.526 55.343 54.840 -0.039 0.000 0.877 15 L CB -0.296 41.745 42.059 -0.030 0.000 1.009 15 L HN 0.195 nan 8.230 nan 0.000 0.447 16 T N -2.135 112.415 114.554 -0.006 0.000 2.969 16 T HA 0.138 4.490 4.350 0.004 0.000 0.258 16 T C 0.655 175.365 174.700 0.016 0.000 0.962 16 T CA -0.047 62.058 62.100 0.009 0.000 0.903 16 T CB 0.733 69.616 68.868 0.025 0.000 1.177 16 T HN 0.173 nan 8.240 nan 0.000 0.511 17 Q N 1.873 121.691 119.800 0.029 0.000 2.215 17 Q HA 0.398 4.740 4.340 0.004 0.000 0.256 17 Q C -2.578 173.441 176.000 0.031 0.000 0.972 17 Q CA -2.287 53.547 55.803 0.052 0.000 0.889 17 Q CB 1.704 30.518 28.738 0.126 0.000 1.281 17 Q HN 0.168 nan 8.270 nan 0.000 0.456 18 P HA 0.114 nan 4.420 nan 0.000 0.278 18 P C 0.009 177.312 177.300 0.005 0.000 1.258 18 P CA 0.108 63.208 63.100 -0.001 0.000 0.811 18 P CB 0.754 32.449 31.700 -0.008 0.000 1.063 19 G N -0.335 108.432 108.800 -0.056 0.000 2.176 19 G HA2 -0.162 3.800 3.960 0.004 0.000 0.252 19 G HA3 -0.162 3.800 3.960 0.004 0.000 0.252 19 G C -0.209 174.615 174.900 -0.127 0.000 1.024 19 G CA -0.112 44.923 45.100 -0.109 0.000 0.755 19 G HN 0.511 nan 8.290 nan 0.000 0.507 20 V N 0.648 120.495 119.914 -0.111 0.000 2.427 20 V HA 0.655 4.777 4.120 0.004 0.000 0.286 20 V C 0.327 176.376 176.094 -0.075 0.000 1.034 20 V CA -0.774 61.493 62.300 -0.055 0.000 0.893 20 V CB 1.148 32.952 31.823 -0.032 0.000 0.982 20 V HN 0.222 nan 8.190 nan 0.000 0.452 21 F N 2.642 122.651 119.950 0.098 0.000 2.396 21 F HA 0.636 5.165 4.527 0.004 0.000 0.343 21 F C 0.991 176.827 175.800 0.061 0.000 1.104 21 F CA -0.084 57.981 58.000 0.109 0.000 1.161 21 F CB 1.325 40.355 39.000 0.051 0.000 1.146 21 F HN 0.535 nan 8.300 nan 0.000 0.522 22 G N 1.946 110.857 108.800 0.185 0.000 2.416 22 G HA2 0.583 4.546 3.960 0.004 0.000 0.324 22 G HA3 0.583 4.546 3.960 0.004 0.000 0.324 22 G C -1.761 173.046 174.900 -0.154 0.000 1.194 22 G CA -0.624 44.323 45.100 -0.255 0.000 0.922 22 G HN 0.482 nan 8.290 nan 0.000 0.467 23 V N 2.861 122.629 119.914 -0.244 0.000 2.380 23 V HA 0.380 4.503 4.120 0.004 0.000 0.286 23 V C -0.925 175.079 176.094 -0.149 0.000 1.015 23 V CA -0.672 61.578 62.300 -0.083 0.000 0.834 23 V CB 0.679 32.482 31.823 -0.033 0.000 1.009 23 V HN 0.620 nan 8.190 nan 0.000 0.428 24 F N 2.301 122.254 119.950 0.005 0.000 2.408 24 F HA 0.666 5.196 4.527 0.004 0.000 0.344 24 F C 0.760 176.632 175.800 0.121 0.000 1.112 24 F CA -0.264 57.813 58.000 0.127 0.000 1.096 24 F CB 1.988 41.030 39.000 0.069 0.000 1.129 24 F HN 0.329 nan 8.300 nan 0.000 0.486 25 T N 4.059 118.838 114.554 0.374 0.000 3.031 25 T HA 0.384 4.737 4.350 0.004 0.000 0.305 25 T C -0.508 174.305 174.700 0.190 0.000 0.985 25 T CA -0.719 61.489 62.100 0.180 0.000 1.008 25 T CB 1.001 69.962 68.868 0.154 0.000 1.005 25 T HN 0.193 nan 8.240 nan 0.000 0.444 26 M N 3.504 123.105 119.600 0.001 0.000 2.144 26 M HA 0.539 5.022 4.480 0.004 0.000 0.356 26 M C -0.857 175.289 176.300 -0.257 0.000 1.217 26 M CA -0.689 54.610 55.300 -0.002 0.000 1.087 26 M CB -0.224 32.361 32.600 -0.024 0.000 1.609 26 M HN 0.468 nan 8.290 nan 0.000 0.467 27 F N 2.140 121.909 119.950 -0.302 0.000 2.480 27 F HA 0.565 5.094 4.527 0.003 0.000 0.329 27 F C 0.308 175.913 175.800 -0.325 0.000 1.091 27 F CA -0.679 57.079 58.000 -0.404 0.000 0.972 27 F CB 1.446 39.811 39.000 -1.058 0.000 1.150 27 F HN 0.358 nan 8.300 nan 0.000 0.467 28 K N 4.424 124.879 120.400 0.091 0.000 2.323 28 K HA 0.524 4.847 4.320 0.004 0.000 0.259 28 K C -1.265 175.423 176.600 0.147 0.000 0.947 28 K CA -0.595 55.702 56.287 0.017 0.000 0.819 28 K CB 1.085 33.419 32.500 -0.277 0.000 1.109 28 K HN 0.668 nan 8.250 nan 0.000 0.429 29 L N 4.866 126.168 121.223 0.131 0.000 2.410 29 L HA 0.223 4.566 4.340 0.004 0.000 0.273 29 L C 0.771 177.721 176.870 0.133 0.000 1.152 29 L CA -0.117 54.782 54.840 0.098 0.000 0.855 29 L CB 0.442 42.480 42.059 -0.034 0.000 1.129 29 L HN 0.535 nan 8.230 nan 0.000 0.463 30 R N 4.062 124.660 120.500 0.164 0.000 2.594 30 R HA 0.100 4.442 4.340 0.004 0.000 0.272 30 R C -1.442 174.979 176.300 0.202 0.000 1.074 30 R CA -1.483 54.723 56.100 0.177 0.000 1.105 30 R CB 0.231 30.632 30.300 0.168 0.000 1.008 30 R HN 0.379 nan 8.270 nan 0.000 0.472 31 P HA -0.190 nan 4.420 nan 0.000 0.217 31 P C 0.314 177.710 177.300 0.159 0.000 1.148 31 P CA 1.303 64.493 63.100 0.151 0.000 0.828 31 P CB 0.057 31.820 31.700 0.106 0.000 0.783 32 D N -1.875 118.619 120.400 0.156 0.000 2.352 32 D HA -0.154 4.488 4.640 0.004 0.000 0.232 32 D C 1.517 177.929 176.300 0.187 0.000 1.055 32 D CA -0.012 54.068 54.000 0.134 0.000 0.891 32 D CB -1.108 39.749 40.800 0.096 0.000 0.897 32 D HN 0.400 nan 8.370 nan 0.000 0.529 33 W N 2.032 123.358 121.300 0.043 0.000 2.467 33 W HA -0.042 4.620 4.660 0.003 0.000 0.275 33 W C 0.530 177.063 176.519 0.023 0.000 1.239 33 W CA 0.265 57.631 57.345 0.036 0.000 1.266 33 W CB -0.052 29.441 29.460 0.055 0.000 1.112 33 W HN -0.115 nan 8.180 nan 0.000 0.576 34 N N 1.164 119.868 118.700 0.006 0.000 2.512 34 N HA -0.095 4.647 4.740 0.004 0.000 0.183 34 N C 1.065 176.490 175.510 -0.141 0.000 1.073 34 N CA 1.004 53.979 53.050 -0.125 0.000 0.911 34 N CB -0.248 38.237 38.487 -0.002 0.000 0.964 34 N HN 0.342 nan 8.380 nan 0.000 0.447 35 K N 0.301 120.647 120.400 -0.090 0.000 2.358 35 K HA 0.196 4.518 4.320 0.004 0.000 0.200 35 K C -0.070 176.469 176.600 -0.101 0.000 1.030 35 K CA -0.107 56.136 56.287 -0.073 0.000 1.097 35 K CB 1.069 33.558 32.500 -0.018 0.000 0.862 35 K HN -0.120 nan 8.250 nan 0.000 0.534 36 V N 4.030 123.842 119.914 -0.170 0.000 2.585 36 V HA 0.036 4.158 4.120 0.004 0.000 0.296 36 V C -2.195 173.762 176.094 -0.228 0.000 1.035 36 V CA -1.502 60.683 62.300 -0.193 0.000 1.084 36 V CB 0.351 32.007 31.823 -0.278 0.000 0.953 36 V HN 0.100 nan 8.190 nan 0.000 0.483 37 P HA -0.066 nan 4.420 nan 0.000 0.260 37 P C -0.269 176.929 177.300 -0.170 0.000 1.172 37 P CA 0.308 63.329 63.100 -0.131 0.000 0.760 37 P CB 0.263 31.910 31.700 -0.087 0.000 0.773 38 V N 3.557 123.376 119.914 -0.158 0.000 2.377 38 V HA 0.363 4.486 4.120 0.004 0.000 0.254 38 V C 0.805 176.832 176.094 -0.111 0.000 1.060 38 V CA 1.598 63.802 62.300 -0.160 0.000 1.068 38 V CB -0.957 30.786 31.823 -0.134 0.000 1.113 38 V HN 0.838 nan 8.190 nan 0.000 0.484 39 A N 4.464 127.219 122.820 -0.109 0.000 3.564 39 A HA -0.022 4.300 4.320 0.004 0.000 0.195 39 A C 1.502 179.048 177.584 -0.065 0.000 1.299 39 A CA 0.506 52.500 52.037 -0.071 0.000 1.184 39 A CB -0.863 18.101 19.000 -0.060 0.000 0.831 39 A HN 0.602 nan 8.150 nan 0.000 0.398 40 E N 0.250 120.403 120.200 -0.079 0.000 2.150 40 E HA -0.076 4.277 4.350 0.004 0.000 0.193 40 E C 2.041 178.597 176.600 -0.074 0.000 0.985 40 E CA 1.170 57.532 56.400 -0.063 0.000 0.814 40 E CB -0.023 29.637 29.700 -0.066 0.000 0.752 40 E HN 0.573 nan 8.360 nan 0.000 0.466 41 R N 0.041 120.437 120.500 -0.174 0.000 2.090 41 R HA -0.018 4.325 4.340 0.004 0.000 0.228 41 R C 2.143 178.424 176.300 -0.033 0.000 1.110 41 R CA 0.834 56.798 56.100 -0.227 0.000 0.973 41 R CB 0.146 30.130 30.300 -0.527 0.000 0.869 41 R HN -0.086 nan 8.270 nan 0.000 0.440 42 K N -0.336 120.033 120.400 -0.052 0.000 2.155 42 K HA 0.021 4.343 4.320 0.004 0.000 0.203 42 K C 1.994 178.595 176.600 0.003 0.000 1.052 42 K CA 1.310 57.587 56.287 -0.017 0.000 0.948 42 K CB -0.384 32.096 32.500 -0.032 0.000 0.728 42 K HN 0.285 nan 8.250 nan 0.000 0.448 43 G N 1.127 109.926 108.800 -0.001 0.000 2.509 43 G HA2 -0.153 3.810 3.960 0.004 0.000 0.218 43 G HA3 -0.153 3.810 3.960 0.004 0.000 0.218 43 G C 1.600 176.517 174.900 0.028 0.000 1.124 43 G CA 0.830 45.934 45.100 0.008 0.000 0.776 43 G HN 0.335 nan 8.290 nan 0.000 0.547 44 A N 0.963 123.820 122.820 0.062 0.000 2.015 44 A HA 0.333 4.655 4.320 0.004 0.000 0.219 44 A C 2.722 180.335 177.584 0.049 0.000 1.163 44 A CA 1.892 53.980 52.037 0.084 0.000 0.646 44 A CB -0.472 18.654 19.000 0.209 0.000 0.806 44 A HN 0.604 nan 8.150 nan 0.000 0.448 45 A N -0.077 122.766 122.820 0.038 0.000 1.855 45 A HA -0.138 4.184 4.320 0.004 0.000 0.215 45 A C 1.937 179.533 177.584 0.020 0.000 1.191 45 A CA 1.983 54.028 52.037 0.013 0.000 0.613 45 A CB -0.533 18.466 19.000 -0.002 0.000 0.829 45 A HN 0.473 nan 8.150 nan 0.000 0.442 46 E N 0.080 120.291 120.200 0.018 0.000 2.209 46 E HA -0.223 4.130 4.350 0.004 0.000 0.196 46 E C 1.865 178.483 176.600 0.030 0.000 0.993 46 E CA 1.690 58.102 56.400 0.020 0.000 0.819 46 E CB -0.202 29.505 29.700 0.013 0.000 0.745 46 E HN 0.753 nan 8.360 nan 0.000 0.477 47 E N -0.868 119.350 120.200 0.030 0.000 2.028 47 E HA -0.131 4.221 4.350 0.004 0.000 0.190 47 E C 2.002 178.637 176.600 0.058 0.000 0.984 47 E CA 1.309 57.726 56.400 0.029 0.000 0.800 47 E CB 0.017 29.723 29.700 0.010 0.000 0.758 47 E HN 0.165 nan 8.360 nan 0.000 0.448 48 V N 1.757 121.721 119.914 0.085 0.000 2.332 48 V HA -0.291 3.832 4.120 0.004 0.000 0.248 48 V C 2.544 178.730 176.094 0.152 0.000 1.055 48 V CA 2.210 64.609 62.300 0.164 0.000 1.038 48 V CB -0.565 31.376 31.823 0.197 0.000 0.651 48 V HN 0.308 nan 8.190 nan 0.000 0.450 49 K N -0.045 120.411 120.400 0.094 0.000 2.063 49 K HA -0.233 4.089 4.320 0.004 0.000 0.208 49 K C 2.256 178.906 176.600 0.084 0.000 1.048 49 K CA 1.691 58.023 56.287 0.075 0.000 0.928 49 K CB -0.109 32.415 32.500 0.040 0.000 0.713 49 K HN 0.407 nan 8.250 nan 0.000 0.442 50 K N 0.388 120.832 120.400 0.074 0.000 2.062 50 K HA -0.122 4.200 4.320 0.004 0.000 0.205 50 K C 2.166 178.830 176.600 0.106 0.000 1.051 50 K CA 0.838 57.167 56.287 0.069 0.000 0.941 50 K CB -0.169 32.357 32.500 0.044 0.000 0.719 50 K HN 0.089 nan 8.250 nan 0.000 0.440 51 L N 1.767 123.070 121.223 0.134 0.000 2.042 51 L HA -0.184 4.158 4.340 0.004 0.000 0.210 51 L C 1.988 179.079 176.870 0.369 0.000 1.076 51 L CA 1.566 56.532 54.840 0.210 0.000 0.749 51 L CB -0.209 41.929 42.059 0.133 0.000 0.893 51 L HN 0.116 nan 8.230 nan 0.000 0.432 52 I N -0.807 119.955 120.570 0.322 0.000 2.315 52 I HA -0.263 3.910 4.170 0.004 0.000 0.248 52 I C 2.308 178.525 176.117 0.167 0.000 1.117 52 I CA 1.253 62.718 61.300 0.275 0.000 1.404 52 I CB -0.428 37.668 38.000 0.161 0.000 1.071 52 I HN 0.328 nan 8.210 nan 0.000 0.419 53 E N 0.917 121.190 120.200 0.122 0.000 2.110 53 E HA -0.267 4.086 4.350 0.004 0.000 0.193 53 E C 2.129 178.771 176.600 0.069 0.000 0.988 53 E CA 0.981 57.425 56.400 0.073 0.000 0.804 53 E CB -0.141 29.588 29.700 0.048 0.000 0.745 53 E HN 0.370 nan 8.360 nan 0.000 0.458 54 K N 0.630 121.088 120.400 0.096 0.000 2.103 54 K HA -0.171 4.151 4.320 0.004 0.000 0.207 54 K C 0.901 177.428 176.600 -0.123 0.000 1.048 54 K CA 1.353 57.640 56.287 -0.001 0.000 0.930 54 K CB -0.020 32.489 32.500 0.014 0.000 0.716 54 K HN 0.222 nan 8.250 nan 0.000 0.444 55 H N -0.110 119.022 119.070 0.103 0.000 2.505 55 H HA 0.193 4.752 4.556 0.004 0.000 0.289 55 H C 0.945 176.278 175.328 0.008 0.000 1.052 55 H CA -0.156 55.938 56.048 0.077 0.000 1.156 55 H CB 0.575 30.430 29.762 0.154 0.000 1.507 55 H HN 0.127 nan 8.280 nan 0.000 0.548 56 K N 0.411 120.855 120.400 0.072 0.000 2.159 56 K HA -0.255 4.068 4.320 0.004 0.000 0.217 56 K C 0.344 176.960 176.600 0.026 0.000 1.048 56 K CA 2.145 58.450 56.287 0.030 0.000 0.941 56 K CB 0.037 32.547 32.500 0.018 0.000 0.738 56 K HN 0.394 nan 8.250 nan 0.000 0.469 57 D N -1.360 119.061 120.400 0.036 0.000 2.431 57 D HA 0.066 4.708 4.640 0.004 0.000 0.213 57 D C 0.730 177.073 176.300 0.071 0.000 1.130 57 D CA 0.092 54.120 54.000 0.047 0.000 0.834 57 D CB 0.332 41.153 40.800 0.035 0.000 0.985 57 D HN 0.173 nan 8.370 nan 0.000 0.504 58 N N -0.125 118.625 118.700 0.084 0.000 2.510 58 N HA 0.034 4.776 4.740 0.004 0.000 0.186 58 N C 0.688 176.225 175.510 0.045 0.000 1.051 58 N CA 0.508 53.625 53.050 0.113 0.000 0.877 58 N CB 1.579 40.202 38.487 0.226 0.000 1.183 58 N HN 0.101 nan 8.380 nan 0.000 0.443 59 V N -1.612 118.283 119.914 -0.031 0.000 3.188 59 V HA 0.602 4.725 4.120 0.004 0.000 0.305 59 V C -1.226 174.738 176.094 -0.216 0.000 1.232 59 V CA -1.265 60.931 62.300 -0.172 0.000 1.043 59 V CB 2.417 34.046 31.823 -0.324 0.000 1.068 59 V HN -0.096 nan 8.190 nan 0.000 0.439 60 L N 2.408 123.481 121.223 -0.251 0.000 2.296 60 L HA 0.839 5.181 4.340 0.004 0.000 0.286 60 L C -0.635 176.057 176.870 -0.296 0.000 1.023 60 L CA -0.098 54.604 54.840 -0.229 0.000 0.812 60 L CB 1.566 43.514 42.059 -0.186 0.000 1.223 60 L HN 0.695 nan 8.230 nan 0.000 0.421 61 V N 4.420 124.168 119.914 -0.276 0.000 2.448 61 V HA 0.573 4.695 4.120 0.004 0.000 0.295 61 V C -0.768 175.220 176.094 -0.175 0.000 1.025 61 V CA -0.703 61.432 62.300 -0.274 0.000 0.859 61 V CB 1.620 33.250 31.823 -0.321 0.000 0.988 61 V HN 0.700 nan 8.190 nan 0.000 0.431 62 D N 3.311 123.602 120.400 -0.181 0.000 2.527 62 D HA 0.737 5.380 4.640 0.004 0.000 0.233 62 D C -1.189 174.780 176.300 -0.552 0.000 1.063 62 D CA -0.348 53.437 54.000 -0.358 0.000 0.880 62 D CB 3.097 43.713 40.800 -0.307 0.000 1.457 62 D HN 0.412 nan 8.370 nan 0.000 0.475 63 L N 1.779 122.432 121.223 -0.950 0.000 2.493 63 L HA 0.468 4.811 4.340 0.004 0.000 0.265 63 L C -2.158 174.096 176.870 -1.026 0.000 0.954 63 L CA -0.429 53.807 54.840 -1.006 0.000 0.844 63 L CB 1.571 43.132 42.059 -0.830 0.000 1.302 63 L HN 0.286 nan 8.230 nan 0.000 0.405 64 Y N 4.141 124.129 120.300 -0.520 0.000 2.545 64 Y HA 0.666 5.218 4.550 0.004 0.000 0.348 64 Y C -0.811 175.026 175.900 -0.105 0.000 1.002 64 Y CA -0.985 56.899 58.100 -0.361 0.000 1.039 64 Y CB 1.980 40.039 38.460 -0.668 0.000 1.271 64 Y HN 0.567 nan 8.280 nan 0.000 0.467 65 L N 2.347 123.703 121.223 0.221 0.000 2.257 65 L HA 0.461 4.803 4.340 0.004 0.000 0.290 65 L C 0.693 177.713 176.870 0.249 0.000 1.044 65 L CA 0.272 55.238 54.840 0.211 0.000 0.810 65 L CB 0.789 42.956 42.059 0.179 0.000 1.193 65 L HN 0.889 nan 8.230 nan 0.000 0.425 66 T N 0.739 115.445 114.554 0.254 0.000 2.985 66 T HA 0.199 4.552 4.350 0.004 0.000 0.254 66 T C 0.979 175.763 174.700 0.140 0.000 1.021 66 T CA -0.324 61.904 62.100 0.214 0.000 0.957 66 T CB -0.190 68.821 68.868 0.238 0.000 1.047 66 T HN 0.493 nan 8.240 nan 0.000 0.511 67 R N 1.351 121.934 120.500 0.137 0.000 2.494 67 R HA 0.317 4.660 4.340 0.004 0.000 0.291 67 R C 1.567 177.916 176.300 0.081 0.000 0.953 67 R CA 1.730 57.889 56.100 0.098 0.000 1.098 67 R CB -0.575 29.785 30.300 0.101 0.000 0.911 67 R HN 0.551 nan 8.270 nan 0.000 0.407 68 G N 3.058 111.894 108.800 0.059 0.000 2.225 68 G HA2 -0.280 3.682 3.960 0.004 0.000 0.254 68 G HA3 -0.280 3.682 3.960 0.004 0.000 0.254 68 G C 0.427 175.355 174.900 0.047 0.000 0.988 68 G CA 0.359 45.489 45.100 0.051 0.000 0.625 68 G HN 0.563 nan 8.290 nan 0.000 0.527 69 L N -0.618 120.636 121.223 0.052 0.000 2.920 69 L HA 0.439 4.782 4.340 0.004 0.000 0.257 69 L C 0.077 176.957 176.870 0.016 0.000 1.150 69 L CA 0.079 54.944 54.840 0.041 0.000 0.959 69 L CB 0.575 42.675 42.059 0.067 0.000 1.321 69 L HN 0.030 nan 8.230 nan 0.000 0.555 70 E N -0.535 119.672 120.200 0.011 0.000 2.290 70 E HA 0.267 4.620 4.350 0.004 0.000 0.274 70 E C 0.062 176.633 176.600 -0.048 0.000 0.889 70 E CA -0.131 56.258 56.400 -0.019 0.000 0.760 70 E CB 2.174 31.865 29.700 -0.014 0.000 1.206 70 E HN -0.171 nan 8.360 nan 0.000 0.419 71 T N 1.052 115.566 114.554 -0.068 0.000 2.821 71 T HA -0.070 4.283 4.350 0.004 0.000 0.267 71 T C 0.844 175.426 174.700 -0.197 0.000 1.046 71 T CA 1.165 63.206 62.100 -0.097 0.000 1.139 71 T CB -0.005 68.819 68.868 -0.072 0.000 0.871 71 T HN 0.342 nan 8.240 nan 0.000 0.454 72 N N 1.223 119.793 118.700 -0.216 0.000 2.328 72 N HA 0.246 4.989 4.740 0.004 0.000 0.247 72 N C -0.874 174.418 175.510 -0.362 0.000 1.165 72 N CA -0.355 52.447 53.050 -0.414 0.000 0.873 72 N CB 0.671 39.020 38.487 -0.231 0.000 1.125 72 N HN 0.278 nan 8.380 nan 0.000 0.513 73 S N -1.854 113.717 115.700 -0.216 0.000 2.552 73 S HA 0.309 4.782 4.470 0.004 0.000 0.272 73 S C -0.768 173.829 174.600 -0.006 0.000 1.150 73 S CA -0.871 57.265 58.200 -0.106 0.000 0.849 73 S CB 1.945 65.132 63.200 -0.020 0.000 1.113 73 S HN -0.119 nan 8.310 nan 0.000 0.458 74 D N 0.029 120.472 120.400 0.071 0.000 2.423 74 D HA 0.317 4.960 4.640 0.004 0.000 0.212 74 D C 0.116 176.627 176.300 0.351 0.000 1.060 74 D CA 0.915 55.035 54.000 0.199 0.000 0.872 74 D CB 0.521 41.470 40.800 0.249 0.000 1.012 74 D HN 0.585 nan 8.370 nan 0.000 0.503 75 F N 0.183 120.219 119.950 0.143 0.000 2.741 75 F HA 0.602 5.131 4.527 0.003 0.000 0.313 75 F C -1.892 174.091 175.800 0.305 0.000 1.153 75 F CA -1.873 56.201 58.000 0.124 0.000 0.931 75 F CB 0.945 39.899 39.000 -0.077 0.000 1.335 75 F HN -0.204 nan 8.300 nan 0.000 0.460 76 F N -0.047 119.992 119.950 0.149 0.000 2.665 76 F HA 0.797 5.326 4.527 0.003 0.000 0.308 76 F C -2.523 173.370 175.800 0.154 0.000 1.112 76 F CA -1.685 56.413 58.000 0.165 0.000 0.972 76 F CB 1.262 40.385 39.000 0.206 0.000 1.295 76 F HN 0.508 nan 8.300 nan 0.000 0.440 77 F N 2.549 122.693 119.950 0.323 0.000 2.458 77 F HA 0.630 5.160 4.527 0.006 0.000 0.330 77 F C 0.170 176.023 175.800 0.089 0.000 1.082 77 F CA -0.655 57.384 58.000 0.064 0.000 0.995 77 F CB 1.882 40.902 39.000 0.033 0.000 1.170 77 F HN 0.643 nan 8.300 nan 0.000 0.478 78 R N 4.342 124.908 120.500 0.111 0.000 2.310 78 R HA 0.497 4.840 4.340 0.004 0.000 0.324 78 R C -1.540 174.582 176.300 -0.296 0.000 0.955 78 R CA -0.517 55.401 56.100 -0.303 0.000 0.830 78 R CB 0.472 30.549 30.300 -0.371 0.000 1.154 78 R HN 0.490 nan 8.270 nan 0.000 0.458 79 I N 3.813 124.169 120.570 -0.357 0.000 2.336 79 I HA 0.275 4.448 4.170 0.004 0.000 0.292 79 I C -0.466 175.476 176.117 -0.291 0.000 0.991 79 I CA -0.892 60.216 61.300 -0.320 0.000 1.227 79 I CB 1.462 39.289 38.000 -0.288 0.000 1.366 79 I HN 0.626 nan 8.210 nan 0.000 0.466 80 N N 4.316 122.872 118.700 -0.240 0.000 2.400 80 N HA 0.764 5.507 4.740 0.004 0.000 0.288 80 N C -0.699 174.704 175.510 -0.179 0.000 1.024 80 N CA -0.373 52.583 53.050 -0.157 0.000 0.894 80 N CB 2.335 40.742 38.487 -0.134 0.000 1.173 80 N HN 0.791 nan 8.380 nan 0.000 0.487 81 A N 0.972 123.731 122.820 -0.102 0.000 2.587 81 A HA 0.424 4.746 4.320 0.004 0.000 0.293 81 A C -0.989 176.589 177.584 -0.010 0.000 1.087 81 A CA -0.564 51.414 52.037 -0.100 0.000 0.692 81 A CB 0.506 19.494 19.000 -0.020 0.000 1.291 81 A HN 0.723 nan 8.150 nan 0.000 0.407 82 Y N -0.072 120.323 120.300 0.159 0.000 2.544 82 Y HA 0.189 4.742 4.550 0.005 0.000 0.286 82 Y C 0.457 176.533 175.900 0.292 0.000 1.141 82 Y CA 1.014 59.240 58.100 0.209 0.000 1.299 82 Y CB 0.475 39.005 38.460 0.116 0.000 1.030 82 Y HN 0.653 nan 8.280 nan 0.000 0.543 83 D N -0.846 119.718 120.400 0.273 0.000 2.476 83 D HA 0.164 4.807 4.640 0.004 0.000 0.251 83 D C 0.531 176.714 176.300 -0.194 0.000 1.291 83 D CA -0.290 53.737 54.000 0.044 0.000 0.939 83 D CB 1.016 41.855 40.800 0.066 0.000 1.221 83 D HN -0.071 nan 8.370 nan 0.000 0.567 84 L N 4.284 125.105 121.223 -0.669 0.000 2.051 84 L HA -0.122 4.220 4.340 0.004 0.000 0.214 84 L C 2.092 178.808 176.870 -0.256 0.000 1.076 84 L CA 2.660 57.145 54.840 -0.592 0.000 0.758 84 L CB -0.591 40.957 42.059 -0.852 0.000 0.890 84 L HN 0.584 nan 8.230 nan 0.000 0.433 85 A N -0.621 122.081 122.820 -0.198 0.000 1.903 85 A HA -0.325 3.997 4.320 0.004 0.000 0.219 85 A C 2.294 179.852 177.584 -0.042 0.000 1.191 85 A CA 2.458 54.440 52.037 -0.092 0.000 0.638 85 A CB -0.633 18.331 19.000 -0.060 0.000 0.823 85 A HN 0.591 nan 8.150 nan 0.000 0.451 86 K N -0.454 119.932 120.400 -0.023 0.000 2.097 86 K HA -0.027 4.296 4.320 0.004 0.000 0.206 86 K C 2.319 178.929 176.600 0.016 0.000 1.049 86 K CA 1.026 57.331 56.287 0.030 0.000 0.933 86 K CB -0.373 32.162 32.500 0.060 0.000 0.717 86 K HN 0.463 nan 8.250 nan 0.000 0.442 87 A N 1.761 124.561 122.820 -0.033 0.000 1.883 87 A HA -0.277 4.045 4.320 0.004 0.000 0.217 87 A C 2.214 179.799 177.584 0.002 0.000 1.186 87 A CA 1.641 53.656 52.037 -0.036 0.000 0.624 87 A CB -0.605 18.356 19.000 -0.066 0.000 0.822 87 A HN 0.372 nan 8.150 nan 0.000 0.444 88 Q N -0.895 118.891 119.800 -0.022 0.000 2.061 88 Q HA -0.175 4.168 4.340 0.004 0.000 0.204 88 Q C 2.084 178.081 176.000 -0.005 0.000 0.984 88 Q CA 2.211 58.007 55.803 -0.013 0.000 0.846 88 Q CB -0.299 28.421 28.738 -0.030 0.000 0.902 88 Q HN 0.639 nan 8.270 nan 0.000 0.421 89 T N 0.680 115.236 114.554 0.004 0.000 2.746 89 T HA -0.169 4.183 4.350 0.004 0.000 0.267 89 T C 1.301 175.958 174.700 -0.071 0.000 1.039 89 T CA 1.354 63.457 62.100 0.004 0.000 1.142 89 T CB -0.483 68.426 68.868 0.067 0.000 0.866 89 T HN 0.366 nan 8.240 nan 0.000 0.444 90 F N 1.578 121.376 119.950 -0.253 0.000 2.095 90 F HA -0.115 4.414 4.527 0.004 0.000 0.298 90 F C 2.161 177.802 175.800 -0.265 0.000 1.104 90 F CA 1.262 58.992 58.000 -0.451 0.000 1.232 90 F CB -0.292 38.417 39.000 -0.484 0.000 0.987 90 F HN -0.017 nan 8.300 nan 0.000 0.475 91 M N -0.028 119.517 119.600 -0.091 0.000 2.175 91 M HA -0.132 4.350 4.480 0.004 0.000 0.264 91 M C 2.353 178.620 176.300 -0.055 0.000 1.063 91 M CA 1.427 56.680 55.300 -0.079 0.000 1.119 91 M CB -1.319 31.315 32.600 0.058 0.000 1.377 91 M HN 0.170 nan 8.290 nan 0.000 0.415 92 R N 0.308 120.772 120.500 -0.060 0.000 2.073 92 R HA -0.139 4.204 4.340 0.004 0.000 0.234 92 R C 2.016 178.262 176.300 -0.090 0.000 1.134 92 R CA 1.544 57.622 56.100 -0.036 0.000 0.952 92 R CB -0.031 30.254 30.300 -0.025 0.000 0.850 92 R HN 0.424 nan 8.270 nan 0.000 0.433 93 E N -0.687 119.410 120.200 -0.172 0.000 2.153 93 E HA -0.216 4.137 4.350 0.004 0.000 0.194 93 E C 1.618 178.063 176.600 -0.259 0.000 0.988 93 E CA 1.087 57.370 56.400 -0.195 0.000 0.811 93 E CB -0.120 29.472 29.700 -0.180 0.000 0.746 93 E HN 0.315 nan 8.360 nan 0.000 0.466 94 F N 1.724 121.359 119.950 -0.525 0.000 2.146 94 F HA -0.098 4.432 4.527 0.004 0.000 0.298 94 F C 1.949 177.607 175.800 -0.236 0.000 1.096 94 F CA 1.266 58.981 58.000 -0.474 0.000 1.275 94 F CB 0.079 38.685 39.000 -0.655 0.000 1.008 94 F HN -0.226 nan 8.300 nan 0.000 0.480 95 R N -0.159 120.216 120.500 -0.208 0.000 2.328 95 R HA -0.038 4.305 4.340 0.004 0.000 0.207 95 R C 1.589 177.759 176.300 -0.217 0.000 1.056 95 R CA 1.029 57.021 56.100 -0.181 0.000 1.016 95 R CB -0.457 29.909 30.300 0.110 0.000 0.872 95 R HN 0.256 nan 8.270 nan 0.000 0.471 96 S N -0.585 114.978 115.700 -0.229 0.000 2.540 96 S HA 0.032 4.504 4.470 0.004 0.000 0.218 96 S C 0.719 175.204 174.600 -0.193 0.000 0.977 96 S CA -0.110 57.993 58.200 -0.161 0.000 0.918 96 S CB 0.717 63.853 63.200 -0.107 0.000 0.806 96 S HN 0.163 nan 8.310 nan 0.000 0.496 97 T N 2.146 116.504 114.554 -0.326 0.000 2.734 97 T HA 0.062 4.415 4.350 0.004 0.000 0.314 97 T C 1.603 176.159 174.700 -0.239 0.000 1.057 97 T CA 0.473 62.386 62.100 -0.313 0.000 1.047 97 T CB 0.639 69.180 68.868 -0.547 0.000 0.991 97 T HN 0.189 nan 8.240 nan 0.000 0.540 98 T N 2.075 116.551 114.554 -0.129 0.000 2.643 98 T HA -0.126 4.227 4.350 0.004 0.000 0.264 98 T C 2.174 176.863 174.700 -0.018 0.000 1.045 98 T CA 1.684 63.771 62.100 -0.022 0.000 1.155 98 T CB -0.391 68.517 68.868 0.067 0.000 0.863 98 T HN 0.497 nan 8.240 nan 0.000 0.420 99 V N 1.698 121.539 119.914 -0.121 0.000 2.282 99 V HA -0.159 3.963 4.120 0.004 0.000 0.249 99 V C 2.878 178.767 176.094 -0.342 0.000 1.057 99 V CA 1.954 64.039 62.300 -0.358 0.000 1.032 99 V CB -1.738 29.791 31.823 -0.490 0.000 0.645 99 V HN 0.598 nan 8.190 nan 0.000 0.447 100 G N 0.331 108.786 108.800 -0.575 0.000 2.529 100 G HA2 -0.313 3.650 3.960 0.004 0.000 0.219 100 G HA3 -0.313 3.650 3.960 0.004 0.000 0.219 100 G C 1.565 176.353 174.900 -0.186 0.000 1.177 100 G CA 1.150 45.882 45.100 -0.614 0.000 0.773 100 G HN 0.540 nan 8.290 nan 0.000 0.573 101 K N 0.193 120.509 120.400 -0.140 0.000 2.442 101 K HA -0.037 4.285 4.320 0.004 0.000 0.198 101 K C 1.124 177.753 176.600 0.048 0.000 1.044 101 K CA 1.031 57.304 56.287 -0.023 0.000 0.948 101 K CB -0.048 32.446 32.500 -0.010 0.000 0.762 101 K HN 0.317 nan 8.250 nan 0.000 0.472 102 N N -0.446 118.282 118.700 0.046 0.000 2.204 102 N HA 0.131 4.873 4.740 0.004 0.000 0.219 102 N C -0.962 174.609 175.510 0.101 0.000 1.151 102 N CA -0.220 52.901 53.050 0.118 0.000 0.867 102 N CB 1.413 40.065 38.487 0.274 0.000 1.043 102 N HN 0.061 nan 8.380 nan 0.000 0.516 103 A N -0.180 122.725 122.820 0.142 0.000 2.413 103 A HA 0.616 4.939 4.320 0.004 0.000 0.307 103 A C -1.384 176.395 177.584 0.325 0.000 1.087 103 A CA -0.699 51.496 52.037 0.263 0.000 0.750 103 A CB 1.378 20.618 19.000 0.400 0.000 1.296 103 A HN -0.044 nan 8.150 nan 0.000 0.423 104 D N 0.551 121.141 120.400 0.316 0.000 2.198 104 D HA 0.453 5.095 4.640 0.004 0.000 0.247 104 D C -0.392 176.016 176.300 0.181 0.000 1.010 104 D CA -0.122 54.015 54.000 0.229 0.000 0.880 104 D CB 1.986 42.915 40.800 0.214 0.000 1.209 104 D HN 0.179 nan 8.370 nan 0.000 0.451 105 V N 2.656 122.531 119.914 -0.064 0.000 2.530 105 V HA 0.069 4.192 4.120 0.004 0.000 0.282 105 V C 0.521 176.501 176.094 -0.190 0.000 1.048 105 V CA 0.258 62.366 62.300 -0.319 0.000 0.997 105 V CB 0.636 32.239 31.823 -0.367 0.000 0.987 105 V HN 0.528 nan 8.190 nan 0.000 0.477 106 F N 1.393 121.192 119.950 -0.252 0.000 2.752 106 F HA 0.392 4.922 4.527 0.006 0.000 0.310 106 F C 1.107 176.825 175.800 -0.135 0.000 1.097 106 F CA 0.131 58.043 58.000 -0.146 0.000 1.238 106 F CB 0.828 39.764 39.000 -0.106 0.000 1.061 106 F HN 0.409 nan 8.300 nan 0.000 0.591 107 E N -0.461 119.729 120.200 -0.018 0.000 2.363 107 E HA 0.357 4.710 4.350 0.004 0.000 0.281 107 E C -1.323 175.238 176.600 -0.064 0.000 0.953 107 E CA -0.242 56.133 56.400 -0.041 0.000 0.778 107 E CB 2.556 32.241 29.700 -0.025 0.000 1.220 107 E HN -0.218 nan 8.360 nan 0.000 0.431 108 T N 2.405 116.936 114.554 -0.038 0.000 2.937 108 T HA 0.514 4.867 4.350 0.004 0.000 0.297 108 T C -0.500 174.216 174.700 0.027 0.000 0.991 108 T CA -0.537 61.561 62.100 -0.002 0.000 0.990 108 T CB 0.678 69.531 68.868 -0.027 0.000 0.991 108 T HN 0.198 nan 8.240 nan 0.000 0.440 109 L N 2.989 124.263 121.223 0.086 0.000 2.325 109 L HA 0.697 5.039 4.340 0.004 0.000 0.281 109 L C -0.513 176.437 176.870 0.133 0.000 1.004 109 L CA -1.090 53.798 54.840 0.079 0.000 0.823 109 L CB 1.832 43.899 42.059 0.014 0.000 1.236 109 L HN 0.356 nan 8.230 nan 0.000 0.415 110 V N 2.109 122.081 119.914 0.096 0.000 2.435 110 V HA 0.877 5.000 4.120 0.004 0.000 0.290 110 V C 0.446 176.631 176.094 0.153 0.000 1.030 110 V CA -0.306 62.067 62.300 0.121 0.000 0.881 110 V CB 1.482 33.365 31.823 0.099 0.000 0.983 110 V HN 0.889 nan 8.190 nan 0.000 0.445 111 G N 2.389 111.309 108.800 0.199 0.000 2.690 111 G HA2 0.637 4.600 3.960 0.004 0.000 0.291 111 G HA3 0.637 4.600 3.960 0.004 0.000 0.291 111 G C -2.000 173.093 174.900 0.321 0.000 1.403 111 G CA -0.589 44.662 45.100 0.252 0.000 0.864 111 G HN 0.626 nan 8.290 nan 0.000 0.480 112 V N -0.086 119.991 119.914 0.272 0.000 2.656 112 V HA 0.702 4.825 4.120 0.004 0.000 0.307 112 V C 0.168 176.370 176.094 0.179 0.000 1.051 112 V CA -0.465 61.878 62.300 0.071 0.000 0.893 112 V CB 2.210 33.879 31.823 -0.257 0.000 0.999 112 V HN 0.857 nan 8.190 nan 0.000 0.426 113 T N 6.939 121.528 114.554 0.059 0.000 2.901 113 T HA 0.376 4.728 4.350 0.004 0.000 0.301 113 T C -0.325 174.374 174.700 -0.002 0.000 1.012 113 T CA 0.114 62.219 62.100 0.008 0.000 1.135 113 T CB 0.181 68.995 68.868 -0.089 0.000 0.936 113 T HN 0.676 nan 8.240 nan 0.000 0.539 114 K N 2.966 123.388 120.400 0.037 0.000 2.444 114 K HA 0.545 4.868 4.320 0.004 0.000 0.252 114 K C -2.434 174.146 176.600 -0.033 0.000 0.993 114 K CA -1.952 54.284 56.287 -0.084 0.000 0.847 114 K CB 1.316 33.607 32.500 -0.349 0.000 1.340 114 K HN 0.335 nan 8.250 nan 0.000 0.446 115 P HA 0.155 nan 4.420 nan 0.000 0.274 115 P C -0.498 176.801 177.300 -0.001 0.000 1.256 115 P CA -0.457 62.633 63.100 -0.016 0.000 0.795 115 P CB 0.399 32.083 31.700 -0.026 0.000 1.038 116 L N 2.061 123.300 121.223 0.026 0.000 2.513 116 L HA 0.007 4.350 4.340 0.004 0.000 0.272 116 L C 1.580 178.447 176.870 -0.005 0.000 1.187 116 L CA 0.105 54.976 54.840 0.051 0.000 0.895 116 L CB -0.302 41.798 42.059 0.068 0.000 1.147 116 L HN 0.319 nan 8.230 nan 0.000 0.483 117 N N 1.837 120.522 118.700 -0.025 0.000 2.395 117 N HA -0.049 4.694 4.740 0.004 0.000 0.175 117 N C 0.729 175.990 175.510 -0.415 0.000 1.029 117 N CA 1.115 54.009 53.050 -0.262 0.000 0.897 117 N CB 0.303 38.567 38.487 -0.372 0.000 0.991 117 N HN 0.574 nan 8.380 nan 0.000 0.441 118 Y N -0.148 120.197 120.300 0.076 0.000 3.011 118 Y HA 0.335 4.888 4.550 0.005 0.000 0.231 118 Y C 0.879 176.811 175.900 0.054 0.000 0.983 118 Y CA -0.341 57.796 58.100 0.062 0.000 1.429 118 Y CB 0.293 38.794 38.460 0.068 0.000 1.491 118 Y HN -0.179 nan 8.280 nan 0.000 0.444 119 I N 2.411 123.127 120.570 0.245 0.000 3.078 119 I HA 0.108 4.281 4.170 0.004 0.000 0.296 119 I C 0.644 176.825 176.117 0.108 0.000 1.195 119 I CA -0.181 61.212 61.300 0.155 0.000 1.542 119 I CB -2.229 35.858 38.000 0.146 0.000 1.414 119 I HN 0.117 nan 8.210 nan 0.000 0.598 120 S N 0.646 116.399 115.700 0.089 0.000 2.655 120 S HA 0.246 4.718 4.470 0.004 0.000 0.265 120 S C 1.271 175.901 174.600 0.051 0.000 1.240 120 S CA -0.532 57.703 58.200 0.059 0.000 0.986 120 S CB 1.924 65.145 63.200 0.036 0.000 0.985 120 S HN 0.432 nan 8.310 nan 0.000 0.562 121 K N 0.051 120.474 120.400 0.039 0.000 2.097 121 K HA -0.134 4.189 4.320 0.004 0.000 0.205 121 K C 1.202 177.819 176.600 0.029 0.000 1.050 121 K CA 1.559 57.866 56.287 0.034 0.000 0.938 121 K CB -0.348 32.169 32.500 0.028 0.000 0.718 121 K HN 0.632 nan 8.250 nan 0.000 0.442 122 D N 0.465 120.879 120.400 0.024 0.000 2.144 122 D HA -0.106 4.537 4.640 0.004 0.000 0.199 122 D C 1.547 177.862 176.300 0.024 0.000 0.984 122 D CA 1.234 55.245 54.000 0.019 0.000 0.834 122 D CB 0.266 41.073 40.800 0.012 0.000 0.955 122 D HN 0.224 nan 8.370 nan 0.000 0.465 123 K N -0.942 119.478 120.400 0.033 0.000 2.313 123 K HA 0.122 4.444 4.320 0.004 0.000 0.197 123 K C 0.404 177.036 176.600 0.053 0.000 1.061 123 K CA 0.119 56.431 56.287 0.042 0.000 0.980 123 K CB 0.806 33.337 32.500 0.052 0.000 0.888 123 K HN -0.193 nan 8.250 nan 0.000 0.502 124 S N 1.136 116.871 115.700 0.058 0.000 2.293 124 S HA 0.234 4.707 4.470 0.004 0.000 0.154 124 S C -2.359 172.272 174.600 0.050 0.000 1.602 124 S CA -1.512 56.723 58.200 0.058 0.000 1.260 124 S CB 0.746 63.993 63.200 0.078 0.000 1.270 124 S HN -0.077 nan 8.310 nan 0.000 0.416 125 P HA -0.008 nan 4.420 nan 0.000 0.215 125 P C 1.700 179.021 177.300 0.035 0.000 1.157 125 P CA 1.414 64.535 63.100 0.035 0.000 0.863 125 P CB -0.231 31.485 31.700 0.027 0.000 0.787 126 G N 0.581 109.401 108.800 0.033 0.000 2.459 126 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 126 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 126 G C 1.717 176.638 174.900 0.035 0.000 1.183 126 G CA 0.609 45.726 45.100 0.030 0.000 0.776 126 G HN 0.221 nan 8.290 nan 0.000 0.552 127 L N 0.582 121.831 121.223 0.042 0.000 2.201 127 L HA -0.041 4.302 4.340 0.004 0.000 0.212 127 L C 2.668 179.572 176.870 0.056 0.000 1.105 127 L CA 0.583 55.453 54.840 0.050 0.000 0.775 127 L CB -0.323 41.771 42.059 0.058 0.000 0.913 127 L HN 0.319 nan 8.230 nan 0.000 0.440 128 N N 0.496 119.229 118.700 0.056 0.000 2.120 128 N HA -0.219 4.523 4.740 0.004 0.000 0.188 128 N C 1.870 177.410 175.510 0.050 0.000 1.024 128 N CA 1.467 54.551 53.050 0.057 0.000 0.852 128 N CB 0.157 38.676 38.487 0.053 0.000 1.003 128 N HN 0.332 nan 8.380 nan 0.000 0.424 129 A N 0.754 123.599 122.820 0.041 0.000 1.851 129 A HA -0.066 4.257 4.320 0.004 0.000 0.216 129 A C 2.366 179.973 177.584 0.037 0.000 1.195 129 A CA 2.152 54.210 52.037 0.036 0.000 0.622 129 A CB -1.583 17.435 19.000 0.029 0.000 0.831 129 A HN 0.483 nan 8.150 nan 0.000 0.444 130 G N 0.235 109.057 108.800 0.037 0.000 2.586 130 G HA2 -0.257 3.705 3.960 0.004 0.000 0.218 130 G HA3 -0.257 3.705 3.960 0.004 0.000 0.218 130 G C 1.524 176.451 174.900 0.046 0.000 1.216 130 G CA 1.705 46.827 45.100 0.036 0.000 0.786 130 G HN 0.875 nan 8.290 nan 0.000 0.583 131 L N 1.681 122.939 121.223 0.058 0.000 1.941 131 L HA -0.186 4.156 4.340 0.004 0.000 0.224 131 L C 2.909 179.820 176.870 0.070 0.000 1.081 131 L CA 3.806 58.689 54.840 0.072 0.000 0.784 131 L CB -1.288 40.822 42.059 0.085 0.000 0.894 131 L HN 0.368 nan 8.230 nan 0.000 0.436 132 S N -0.775 114.963 115.700 0.064 0.000 2.488 132 S HA -0.099 4.373 4.470 0.004 0.000 0.246 132 S C 0.991 175.622 174.600 0.052 0.000 0.992 132 S CA 0.582 58.817 58.200 0.058 0.000 0.963 132 S CB -1.290 61.941 63.200 0.052 0.000 0.754 132 S HN 0.839 nan 8.310 nan 0.000 0.519 133 S N 0.242 115.970 115.700 0.046 0.000 2.395 133 S HA 0.815 5.287 4.470 0.004 0.000 0.207 133 S C -0.511 174.109 174.600 0.034 0.000 1.454 133 S CA -0.151 58.072 58.200 0.039 0.000 1.211 133 S CB 0.630 63.849 63.200 0.032 0.000 1.093 133 S HN 1.280 nan 8.310 nan 0.000 0.472 134 A N 1.456 124.301 122.820 0.042 0.000 2.594 134 A HA 0.711 5.034 4.320 0.004 0.000 0.301 134 A C -0.501 177.119 177.584 0.059 0.000 1.022 134 A CA -0.337 51.722 52.037 0.036 0.000 0.738 134 A CB 0.839 19.852 19.000 0.020 0.000 1.263 134 A HN 1.075 nan 8.150 nan 0.000 0.409 135 T N 0.122 114.712 114.554 0.061 0.000 2.907 135 T HA 0.586 4.938 4.350 0.004 0.000 0.292 135 T C -0.673 174.101 174.700 0.123 0.000 1.043 135 T CA -0.353 61.806 62.100 0.099 0.000 1.003 135 T CB 0.952 69.870 68.868 0.082 0.000 1.084 135 T HN 1.210 nan 8.240 nan 0.000 0.483 136 Y N 3.684 124.020 120.300 0.060 0.000 2.770 136 Y HA 0.331 4.883 4.550 0.003 0.000 0.342 136 Y C 0.399 176.328 175.900 0.049 0.000 1.221 136 Y CA 0.556 58.694 58.100 0.063 0.000 1.560 136 Y CB 0.012 38.518 38.460 0.076 0.000 1.213 136 Y HN 0.708 nan 8.280 nan 0.000 0.525 137 S N 3.637 119.193 115.700 -0.241 0.000 2.767 137 S HA 0.884 5.357 4.470 0.004 0.000 0.300 137 S C 0.074 174.441 174.600 -0.388 0.000 1.123 137 S CA -0.335 57.766 58.200 -0.166 0.000 0.992 137 S CB 1.313 64.441 63.200 -0.121 0.000 1.138 137 S HN 1.332 nan 8.310 nan 0.000 0.550 138 G N 1.006 109.714 108.800 -0.153 0.000 2.707 138 G HA2 -0.016 3.947 3.960 0.004 0.000 0.686 138 G HA3 -0.016 3.947 3.960 0.004 0.000 0.686 138 G C -3.447 171.506 174.900 0.089 0.000 1.315 138 G CA -1.189 43.830 45.100 -0.135 0.000 0.832 138 G HN 0.593 nan 8.290 nan 0.000 0.573 139 P HA 0.515 nan 4.420 nan 0.000 0.275 139 P C 0.388 177.816 177.300 0.213 0.000 1.228 139 P CA 0.455 63.636 63.100 0.135 0.000 0.786 139 P CB 0.751 32.502 31.700 0.084 0.000 0.927 140 A N 4.953 127.852 122.820 0.131 0.000 2.572 140 A HA 0.131 4.453 4.320 0.004 0.000 0.256 140 A C -1.640 175.966 177.584 0.035 0.000 1.041 140 A CA -0.569 51.510 52.037 0.069 0.000 0.790 140 A CB -1.427 17.584 19.000 0.019 0.000 0.947 140 A HN 0.430 nan 8.150 nan 0.000 0.518 141 P HA 0.118 nan 4.420 nan 0.000 0.267 141 P C 0.179 177.410 177.300 -0.116 0.000 1.205 141 P CA 0.025 63.125 63.100 0.001 0.000 0.765 141 P CB 0.805 32.482 31.700 -0.039 0.000 0.828 142 R N 1.789 122.153 120.500 -0.226 0.000 2.189 142 R HA 0.080 4.422 4.340 0.004 0.000 0.203 142 R C 0.200 176.113 176.300 -0.645 0.000 1.012 142 R CA 0.725 56.517 56.100 -0.513 0.000 1.015 142 R CB -0.015 29.837 30.300 -0.747 0.000 0.938 142 R HN 0.518 nan 8.270 nan 0.000 0.472 143 Y N -0.483 119.764 120.300 -0.089 0.000 2.360 143 Y HA 0.378 4.930 4.550 0.003 0.000 0.337 143 Y C -0.016 175.778 175.900 -0.177 0.000 1.039 143 Y CA -1.057 56.971 58.100 -0.120 0.000 1.109 143 Y CB 1.563 39.939 38.460 -0.140 0.000 1.201 143 Y HN -0.322 nan 8.280 nan 0.000 0.458 144 V N 5.402 125.288 119.914 -0.047 0.000 2.547 144 V HA 0.604 4.726 4.120 0.004 0.000 0.299 144 V C -0.910 175.058 176.094 -0.211 0.000 1.040 144 V CA -0.726 61.436 62.300 -0.231 0.000 0.913 144 V CB 1.053 32.623 31.823 -0.422 0.000 0.992 144 V HN 0.602 nan 8.190 nan 0.000 0.449 145 I N 6.581 126.960 120.570 -0.320 0.000 2.498 145 I HA 0.523 4.696 4.170 0.004 0.000 0.290 145 I C -0.679 175.320 176.117 -0.197 0.000 1.032 145 I CA -0.691 60.457 61.300 -0.252 0.000 1.073 145 I CB 1.706 39.502 38.000 -0.340 0.000 1.251 145 I HN 0.271 nan 8.210 nan 0.000 0.426 146 V N 6.996 126.775 119.914 -0.226 0.000 2.482 146 V HA 0.512 4.635 4.120 0.004 0.000 0.295 146 V C -0.229 175.718 176.094 -0.245 0.000 1.026 146 V CA -0.357 61.775 62.300 -0.280 0.000 0.856 146 V CB 2.444 34.003 31.823 -0.439 0.000 1.001 146 V HN 0.500 nan 8.190 nan 0.000 0.424 147 I N 7.324 127.788 120.570 -0.176 0.000 2.439 147 I HA 0.411 4.584 4.170 0.004 0.000 0.283 147 I C -2.608 173.430 176.117 -0.132 0.000 1.023 147 I CA -1.952 59.258 61.300 -0.149 0.000 1.100 147 I CB 2.766 40.695 38.000 -0.118 0.000 1.238 147 I HN 0.401 nan 8.210 nan 0.000 0.445 148 P HA 0.265 nan 4.420 nan 0.000 0.280 148 P C -0.826 176.492 177.300 0.029 0.000 1.244 148 P CA -0.277 62.794 63.100 -0.048 0.000 0.784 148 P CB 1.353 33.022 31.700 -0.053 0.000 0.913 149 V N 3.624 123.619 119.914 0.136 0.000 2.709 149 V HA 0.541 4.664 4.120 0.004 0.000 0.308 149 V C -0.108 176.179 176.094 0.321 0.000 1.062 149 V CA -0.528 61.910 62.300 0.230 0.000 0.901 149 V CB 2.047 34.026 31.823 0.259 0.000 1.003 149 V HN 0.491 nan 8.190 nan 0.000 0.425 150 K N 3.676 124.241 120.400 0.275 0.000 2.468 150 K HA 0.660 4.982 4.320 0.004 0.000 0.252 150 K C -1.199 175.564 176.600 0.272 0.000 0.932 150 K CA -0.744 55.696 56.287 0.255 0.000 0.794 150 K CB 2.203 34.803 32.500 0.168 0.000 1.241 150 K HN 0.637 nan 8.250 nan 0.000 0.428 151 K N 1.857 122.419 120.400 0.270 0.000 2.221 151 K HA 0.273 4.596 4.320 0.004 0.000 0.243 151 K C -0.263 176.462 176.600 0.209 0.000 0.968 151 K CA -1.115 55.220 56.287 0.081 0.000 0.846 151 K CB 1.084 33.327 32.500 -0.429 0.000 1.141 151 K HN 0.785 nan 8.250 nan 0.000 0.434 152 N N 0.263 119.082 118.700 0.198 0.000 2.294 152 N HA 0.056 4.798 4.740 0.004 0.000 0.248 152 N C 0.561 176.286 175.510 0.358 0.000 1.300 152 N CA 0.052 53.262 53.050 0.266 0.000 0.925 152 N CB 0.247 38.865 38.487 0.218 0.000 1.188 152 N HN 0.528 nan 8.380 nan 0.000 0.512 153 A N -0.676 122.336 122.820 0.319 0.000 1.969 153 A HA -0.118 4.205 4.320 0.004 0.000 0.218 153 A C 1.860 179.609 177.584 0.275 0.000 1.169 153 A CA 0.881 53.120 52.037 0.336 0.000 0.635 153 A CB -0.702 18.432 19.000 0.223 0.000 0.810 153 A HN 0.719 nan 8.150 nan 0.000 0.445 154 E N -0.565 119.784 120.200 0.249 0.000 2.097 154 E HA -0.227 4.126 4.350 0.004 0.000 0.196 154 E C 1.778 178.452 176.600 0.125 0.000 1.000 154 E CA 1.213 57.749 56.400 0.226 0.000 0.804 154 E CB -0.436 29.459 29.700 0.325 0.000 0.740 154 E HN 0.899 nan 8.360 nan 0.000 0.454 155 W N 0.398 121.611 121.300 -0.145 0.000 2.353 155 W HA -0.231 4.432 4.660 0.005 0.000 0.319 155 W C 1.694 178.008 176.519 -0.342 0.000 1.207 155 W CA 1.288 58.288 57.345 -0.574 0.000 1.291 155 W CB -1.018 27.983 29.460 -0.765 0.000 1.159 155 W HN 0.113 nan 8.180 nan 0.000 0.478 156 W N 0.905 122.252 121.300 0.078 0.000 2.387 156 W HA -0.189 4.473 4.660 0.004 0.000 0.272 156 W C 1.940 178.391 176.519 -0.113 0.000 1.224 156 W CA 1.161 58.493 57.345 -0.020 0.000 1.210 156 W CB -0.893 28.648 29.460 0.135 0.000 1.125 156 W HN -0.034 nan 8.180 nan 0.000 0.572 157 N N -0.451 118.303 118.700 0.091 0.000 2.463 157 N HA 0.035 4.778 4.740 0.004 0.000 0.181 157 N C 0.545 176.010 175.510 -0.075 0.000 1.078 157 N CA 0.447 53.515 53.050 0.030 0.000 0.902 157 N CB -0.118 38.405 38.487 0.061 0.000 0.970 157 N HN -0.032 nan 8.380 nan 0.000 0.451 158 M N 0.539 120.009 119.600 -0.217 0.000 2.245 158 M HA 0.081 4.563 4.480 0.004 0.000 0.330 158 M C 0.747 176.904 176.300 -0.238 0.000 1.098 158 M CA -0.265 54.872 55.300 -0.271 0.000 1.172 158 M CB 0.634 32.940 32.600 -0.490 0.000 1.467 158 M HN 0.078 nan 8.290 nan 0.000 0.454 159 S N 1.603 117.203 115.700 -0.166 0.000 2.576 159 S HA 0.140 4.612 4.470 0.004 0.000 0.272 159 S C -2.114 172.408 174.600 -0.130 0.000 1.352 159 S CA -1.076 57.056 58.200 -0.114 0.000 1.021 159 S CB 0.257 63.412 63.200 -0.074 0.000 0.887 159 S HN 0.454 nan 8.310 nan 0.000 0.542 160 P HA -0.044 nan 4.420 nan 0.000 0.218 160 P C 0.991 178.295 177.300 0.008 0.000 1.149 160 P CA 1.070 64.165 63.100 -0.009 0.000 0.817 160 P CB -0.008 31.690 31.700 -0.002 0.000 0.785 161 E N -0.127 120.059 120.200 -0.022 0.000 2.110 161 E HA -0.188 4.164 4.350 0.004 0.000 0.193 161 E C 1.847 178.415 176.600 -0.053 0.000 0.988 161 E CA 1.231 57.620 56.400 -0.019 0.000 0.804 161 E CB -0.614 29.074 29.700 -0.020 0.000 0.745 161 E HN 0.460 nan 8.360 nan 0.000 0.458 162 E N 0.214 120.347 120.200 -0.112 0.000 2.051 162 E HA -0.036 4.317 4.350 0.004 0.000 0.189 162 E C 2.140 178.585 176.600 -0.258 0.000 0.979 162 E CA 0.530 56.833 56.400 -0.161 0.000 0.803 162 E CB -0.089 29.500 29.700 -0.186 0.000 0.761 162 E HN 0.141 nan 8.360 nan 0.000 0.451 163 R N 0.680 120.930 120.500 -0.417 0.000 2.105 163 R HA -0.147 4.196 4.340 0.004 0.000 0.239 163 R C 2.500 178.578 176.300 -0.369 0.000 1.135 163 R CA 0.893 56.599 56.100 -0.657 0.000 0.967 163 R CB -0.505 29.267 30.300 -0.880 0.000 0.861 163 R HN 0.114 nan 8.270 nan 0.000 0.442 164 L N 1.936 123.110 121.223 -0.080 0.000 1.990 164 L HA -0.232 4.111 4.340 0.004 0.000 0.213 164 L C 2.267 179.107 176.870 -0.048 0.000 1.072 164 L CA 1.932 56.787 54.840 0.026 0.000 0.755 164 L CB -0.544 41.621 42.059 0.176 0.000 0.889 164 L HN 0.031 nan 8.230 nan 0.000 0.432 165 K N -1.076 119.299 120.400 -0.042 0.000 2.152 165 K HA -0.214 4.109 4.320 0.004 0.000 0.206 165 K C 1.902 178.490 176.600 -0.020 0.000 1.048 165 K CA 1.541 57.815 56.287 -0.021 0.000 0.933 165 K CB -0.034 32.453 32.500 -0.021 0.000 0.721 165 K HN 0.354 nan 8.250 nan 0.000 0.447 166 E N 0.140 120.315 120.200 -0.041 0.000 2.107 166 E HA -0.108 4.244 4.350 0.004 0.000 0.191 166 E C 1.819 178.425 176.600 0.010 0.000 0.982 166 E CA 0.915 57.330 56.400 0.026 0.000 0.809 166 E CB -0.025 29.761 29.700 0.143 0.000 0.756 166 E HN 0.349 nan 8.360 nan 0.000 0.459 167 M N 0.276 119.820 119.600 -0.093 0.000 2.492 167 M HA 0.014 4.497 4.480 0.004 0.000 0.262 167 M C 1.558 177.866 176.300 0.013 0.000 1.090 167 M CA 0.771 55.996 55.300 -0.126 0.000 1.110 167 M CB -0.500 31.857 32.600 -0.406 0.000 1.407 167 M HN 0.090 nan 8.290 nan 0.000 0.470 168 E N -0.294 119.917 120.200 0.018 0.000 2.158 168 E HA -0.065 4.288 4.350 0.004 0.000 0.191 168 E C 2.079 178.714 176.600 0.058 0.000 0.982 168 E CA 0.733 57.163 56.400 0.050 0.000 0.823 168 E CB 0.184 29.908 29.700 0.040 0.000 0.766 168 E HN 0.221 nan 8.360 nan 0.000 0.468 169 V N 0.731 120.677 119.914 0.053 0.000 2.548 169 V HA -0.229 3.893 4.120 0.004 0.000 0.249 169 V C 2.186 178.327 176.094 0.077 0.000 1.055 169 V CA 2.016 64.347 62.300 0.052 0.000 1.065 169 V CB -0.507 31.340 31.823 0.040 0.000 0.681 169 V HN 0.335 nan 8.190 nan 0.000 0.462 170 H N 0.660 119.721 119.070 -0.014 0.000 2.321 170 H HA -0.172 4.386 4.556 0.005 0.000 0.300 170 H C 2.349 177.685 175.328 0.013 0.000 1.087 170 H CA 2.400 58.442 56.048 -0.010 0.000 1.319 170 H CB -0.167 29.573 29.762 -0.035 0.000 1.379 170 H HN 0.353 nan 8.280 nan 0.000 0.501 171 T N -0.405 114.246 114.554 0.161 0.000 2.708 171 T HA -0.192 4.161 4.350 0.004 0.000 0.266 171 T C 1.963 176.680 174.700 0.028 0.000 1.037 171 T CA 1.779 63.938 62.100 0.098 0.000 1.146 171 T CB -0.637 68.311 68.868 0.133 0.000 0.865 171 T HN 0.462 nan 8.240 nan 0.000 0.435 172 T N 2.608 117.180 114.554 0.030 0.000 2.597 172 T HA -0.121 4.232 4.350 0.004 0.000 0.267 172 T C -0.382 174.323 174.700 0.008 0.000 1.053 172 T CA 1.831 63.942 62.100 0.019 0.000 1.165 172 T CB -1.306 67.572 68.868 0.017 0.000 0.863 172 T HN 0.431 nan 8.240 nan 0.000 0.427 173 P HA -0.042 nan 4.420 nan 0.000 0.223 173 P C 1.541 178.891 177.300 0.082 0.000 1.151 173 P CA 1.321 64.435 63.100 0.024 0.000 0.787 173 P CB -0.457 31.252 31.700 0.014 0.000 0.788 174 T N -2.991 111.592 114.554 0.048 0.000 3.043 174 T HA 0.032 4.384 4.350 0.004 0.000 0.263 174 T C 2.007 176.794 174.700 0.145 0.000 1.094 174 T CA 0.224 62.397 62.100 0.121 0.000 1.127 174 T CB -1.154 67.701 68.868 -0.022 0.000 0.905 174 T HN -0.005 nan 8.240 nan 0.000 0.490 175 L N 0.941 122.202 121.223 0.063 0.000 2.129 175 L HA -0.103 4.239 4.340 0.004 0.000 0.212 175 L C 3.185 180.053 176.870 -0.003 0.000 1.087 175 L CA 1.477 56.341 54.840 0.039 0.000 0.757 175 L CB -0.722 41.349 42.059 0.020 0.000 0.896 175 L HN 0.438 nan 8.230 nan 0.000 0.434 176 A N -1.291 121.478 122.820 -0.085 0.000 2.119 176 A HA -0.137 4.185 4.320 0.004 0.000 0.217 176 A C 1.501 178.901 177.584 -0.306 0.000 1.153 176 A CA 0.752 52.649 52.037 -0.233 0.000 0.692 176 A CB -0.520 18.260 19.000 -0.366 0.000 0.799 176 A HN 0.474 nan 8.150 nan 0.000 0.458 177 Y N -0.529 119.760 120.300 -0.019 0.000 2.470 177 Y HA 0.278 4.830 4.550 0.003 0.000 0.284 177 Y C 1.519 177.442 175.900 0.040 0.000 1.188 177 Y CA -0.233 57.865 58.100 -0.003 0.000 1.269 177 Y CB -0.336 38.111 38.460 -0.022 0.000 1.094 177 Y HN 0.170 nan 8.280 nan 0.000 0.518 178 L N -0.291 121.008 121.223 0.127 0.000 2.191 178 L HA -0.161 4.182 4.340 0.004 0.000 0.212 178 L C 1.965 178.899 176.870 0.108 0.000 1.103 178 L CA 0.933 55.854 54.840 0.134 0.000 0.769 178 L CB -0.282 41.834 42.059 0.096 0.000 0.908 178 L HN 0.294 nan 8.230 nan 0.000 0.438 179 V N -4.919 115.000 119.914 0.008 0.000 3.623 179 V HA 0.094 4.216 4.120 0.004 0.000 0.271 179 V C 1.463 177.366 176.094 -0.319 0.000 1.248 179 V CA 0.916 63.139 62.300 -0.127 0.000 1.156 179 V CB -0.247 31.499 31.823 -0.130 0.000 0.870 179 V HN 0.337 nan 8.190 nan 0.000 0.453 180 N N -0.370 118.287 118.700 -0.072 0.000 2.503 180 N HA 0.265 5.007 4.740 0.004 0.000 0.210 180 N C 0.004 175.681 175.510 0.278 0.000 1.077 180 N CA 0.568 53.620 53.050 0.003 0.000 0.855 180 N CB 1.471 40.056 38.487 0.163 0.000 1.323 180 N HN 0.347 nan 8.380 nan 0.000 0.452 181 V N 1.374 121.530 119.914 0.405 0.000 2.638 181 V HA 0.397 4.520 4.120 0.004 0.000 0.306 181 V C -0.686 175.670 176.094 0.436 0.000 1.052 181 V CA -0.866 61.686 62.300 0.419 0.000 0.885 181 V CB 2.366 34.383 31.823 0.324 0.000 0.999 181 V HN -0.058 nan 8.190 nan 0.000 0.424 182 K N 4.333 124.919 120.400 0.310 0.000 2.159 182 K HA 0.702 5.025 4.320 0.004 0.000 0.266 182 K C -0.386 176.398 176.600 0.307 0.000 0.975 182 K CA -0.709 55.709 56.287 0.219 0.000 0.865 182 K CB 1.688 34.194 32.500 0.011 0.000 1.087 182 K HN 0.760 nan 8.250 nan 0.000 0.446 183 R N 1.314 121.989 120.500 0.291 0.000 2.740 183 R HA 0.537 4.879 4.340 0.004 0.000 0.282 183 R C -1.102 175.271 176.300 0.122 0.000 0.969 183 R CA -1.148 55.092 56.100 0.233 0.000 0.918 183 R CB 1.846 32.364 30.300 0.362 0.000 1.175 183 R HN 0.349 nan 8.270 nan 0.000 0.464 184 K N 2.111 122.531 120.400 0.034 0.000 2.464 184 K HA 0.400 4.723 4.320 0.004 0.000 0.253 184 K C -1.880 174.665 176.600 -0.090 0.000 0.933 184 K CA -1.008 55.276 56.287 -0.005 0.000 0.801 184 K CB 2.064 34.573 32.500 0.015 0.000 1.271 184 K HN 0.537 nan 8.250 nan 0.000 0.430 185 L N 4.380 125.510 121.223 -0.156 0.000 2.325 185 L HA 0.477 4.820 4.340 0.004 0.000 0.281 185 L C -1.789 174.939 176.870 -0.238 0.000 1.004 185 L CA -0.204 54.558 54.840 -0.130 0.000 0.823 185 L CB 0.745 42.742 42.059 -0.103 0.000 1.236 185 L HN 0.566 nan 8.230 nan 0.000 0.415 186 Y N 2.917 123.231 120.300 0.024 0.000 2.419 186 Y HA 0.536 5.088 4.550 0.004 0.000 0.328 186 Y C -0.214 175.698 175.900 0.020 0.000 1.162 186 Y CA -0.328 57.826 58.100 0.090 0.000 1.174 186 Y CB 1.262 39.815 38.460 0.155 0.000 1.228 186 Y HN 0.570 nan 8.280 nan 0.000 0.473 187 H N -0.706 118.553 119.070 0.314 0.000 2.472 187 H HA 0.438 4.997 4.556 0.005 0.000 0.338 187 H C -0.151 175.243 175.328 0.109 0.000 1.133 187 H CA -0.411 55.772 56.048 0.224 0.000 1.216 187 H CB 1.816 31.689 29.762 0.186 0.000 1.497 187 H HN 0.626 nan 8.280 nan 0.000 0.500 188 S N 0.300 116.046 115.700 0.076 0.000 2.679 188 S HA 0.036 4.509 4.470 0.004 0.000 0.258 188 S C 0.038 174.619 174.600 -0.033 0.000 1.068 188 S CA -0.259 57.961 58.200 0.033 0.000 1.115 188 S CB 0.564 63.777 63.200 0.022 0.000 1.078 188 S HN 0.650 nan 8.310 nan 0.000 0.603 189 T N 2.506 116.990 114.554 -0.115 0.000 2.778 189 T HA 0.375 4.728 4.350 0.004 0.000 0.282 189 T C 1.385 176.026 174.700 -0.099 0.000 0.983 189 T CA 1.150 63.160 62.100 -0.150 0.000 1.193 189 T CB 0.208 68.903 68.868 -0.289 0.000 0.938 189 T HN 0.597 nan 8.240 nan 0.000 0.523 190 G N 2.550 111.309 108.800 -0.069 0.000 2.241 190 G HA2 -0.254 3.709 3.960 0.004 0.000 0.244 190 G HA3 -0.254 3.709 3.960 0.004 0.000 0.244 190 G C 0.754 175.651 174.900 -0.006 0.000 0.998 190 G CA 0.240 45.314 45.100 -0.043 0.000 0.621 190 G HN 0.648 nan 8.290 nan 0.000 0.519 191 L N -0.559 120.673 121.223 0.015 0.000 2.463 191 L HA 0.477 4.820 4.340 0.004 0.000 0.219 191 L C 0.871 177.764 176.870 0.038 0.000 1.088 191 L CA 0.761 55.630 54.840 0.048 0.000 0.849 191 L CB 0.264 42.384 42.059 0.102 0.000 1.012 191 L HN 0.259 nan 8.230 nan 0.000 0.468 192 D N -2.108 118.305 120.400 0.021 0.000 2.713 192 D HA 0.124 4.766 4.640 0.004 0.000 0.306 192 D C -1.124 175.178 176.300 0.004 0.000 1.299 192 D CA -0.566 53.443 54.000 0.015 0.000 0.823 192 D CB 1.280 42.097 40.800 0.028 0.000 1.353 192 D HN -0.190 nan 8.370 nan 0.000 0.447 193 D N 0.714 121.117 120.400 0.004 0.000 3.032 193 D HA 0.188 4.831 4.640 0.004 0.000 0.241 193 D C -0.381 175.926 176.300 0.011 0.000 1.196 193 D CA 0.660 54.664 54.000 0.007 0.000 0.927 193 D CB -0.007 40.797 40.800 0.007 0.000 1.129 193 D HN 0.143 nan 8.370 nan 0.000 0.458 194 T N -1.237 113.318 114.554 0.002 0.000 2.830 194 T HA 0.065 4.417 4.350 0.004 0.000 0.322 194 T C -0.013 174.650 174.700 -0.062 0.000 1.501 194 T CA -0.622 61.480 62.100 0.004 0.000 1.036 194 T CB 1.804 70.679 68.868 0.013 0.000 1.379 194 T HN -0.252 nan 8.240 nan 0.000 0.493 195 D N 0.563 120.893 120.400 -0.116 0.000 2.183 195 D HA 0.232 4.874 4.640 0.004 0.000 0.205 195 D C 0.040 175.766 176.300 -0.957 0.000 0.962 195 D CA 1.343 55.046 54.000 -0.495 0.000 0.849 195 D CB 0.188 40.727 40.800 -0.434 0.000 0.978 195 D HN 0.438 nan 8.370 nan 0.000 0.488 196 F N -0.627 119.392 119.950 0.114 0.000 2.631 196 F HA 0.457 4.987 4.527 0.004 0.000 0.308 196 F C -0.470 175.329 175.800 -0.001 0.000 1.097 196 F CA -1.037 56.983 58.000 0.034 0.000 0.952 196 F CB 1.548 40.541 39.000 -0.013 0.000 1.307 196 F HN -0.404 nan 8.300 nan 0.000 0.450 197 I N 1.622 122.295 120.570 0.172 0.000 2.362 197 I HA 0.485 4.657 4.170 0.004 0.000 0.289 197 I C -0.340 175.782 176.117 0.009 0.000 0.994 197 I CA -0.482 60.810 61.300 -0.014 0.000 1.158 197 I CB 2.050 39.938 38.000 -0.188 0.000 1.315 197 I HN 0.692 nan 8.210 nan 0.000 0.451 198 T N 2.459 116.949 114.554 -0.106 0.000 2.888 198 T HA 0.578 4.930 4.350 0.004 0.000 0.284 198 T C -0.985 173.497 174.700 -0.363 0.000 1.017 198 T CA -0.768 61.208 62.100 -0.207 0.000 1.022 198 T CB 1.713 70.494 68.868 -0.145 0.000 1.013 198 T HN 0.437 nan 8.240 nan 0.000 0.465 199 Y N 2.062 121.946 120.300 -0.694 0.000 2.406 199 Y HA 0.662 5.215 4.550 0.006 0.000 0.340 199 Y C -2.195 173.256 175.900 -0.749 0.000 0.975 199 Y CA -1.727 56.087 58.100 -0.477 0.000 1.056 199 Y CB 1.429 39.904 38.460 0.024 0.000 1.210 199 Y HN 0.754 nan 8.280 nan 0.000 0.448 200 F N 2.772 122.355 119.950 -0.612 0.000 2.613 200 F HA 0.554 5.084 4.527 0.005 0.000 0.310 200 F C -0.924 174.521 175.800 -0.591 0.000 1.085 200 F CA -1.036 56.721 58.000 -0.406 0.000 0.945 200 F CB 2.366 41.240 39.000 -0.209 0.000 1.298 200 F HN 0.369 nan 8.300 nan 0.000 0.455 201 E N 0.720 120.852 120.200 -0.114 0.000 2.246 201 E HA 0.604 4.957 4.350 0.004 0.000 0.266 201 E C -1.109 175.483 176.600 -0.013 0.000 0.880 201 E CA -0.772 55.547 56.400 -0.135 0.000 0.762 201 E CB 2.845 32.483 29.700 -0.104 0.000 1.180 201 E HN 0.571 nan 8.360 nan 0.000 0.416 202 T N 0.664 115.223 114.554 0.007 0.000 2.792 202 T HA 0.195 4.548 4.350 0.004 0.000 0.303 202 T C -0.886 173.936 174.700 0.203 0.000 1.310 202 T CA -0.372 61.815 62.100 0.144 0.000 1.007 202 T CB 1.748 70.668 68.868 0.086 0.000 1.335 202 T HN 0.415 nan 8.240 nan 0.000 0.504 203 D N 0.083 120.633 120.400 0.249 0.000 2.454 203 D HA 0.222 4.865 4.640 0.004 0.000 0.214 203 D C -0.294 176.153 176.300 0.244 0.000 1.088 203 D CA 0.023 54.179 54.000 0.260 0.000 0.855 203 D CB 0.480 41.390 40.800 0.184 0.000 1.025 203 D HN 0.366 nan 8.370 nan 0.000 0.502 204 D N 0.662 121.162 120.400 0.166 0.000 2.493 204 D HA 0.136 4.778 4.640 0.004 0.000 0.235 204 D C 1.403 177.734 176.300 0.052 0.000 1.117 204 D CA -0.177 53.885 54.000 0.103 0.000 0.930 204 D CB 0.429 41.290 40.800 0.101 0.000 1.010 204 D HN 0.133 nan 8.370 nan 0.000 0.514 205 L N 1.244 122.434 121.223 -0.054 0.000 2.131 205 L HA -0.151 4.191 4.340 0.004 0.000 0.210 205 L C 2.158 179.015 176.870 -0.022 0.000 1.092 205 L CA 0.992 55.765 54.840 -0.113 0.000 0.759 205 L CB -0.370 41.495 42.059 -0.324 0.000 0.903 205 L HN 0.289 nan 8.230 nan 0.000 0.435 206 T N -0.019 114.527 114.554 -0.014 0.000 2.708 206 T HA -0.160 4.192 4.350 0.004 0.000 0.266 206 T C 2.110 176.826 174.700 0.026 0.000 1.037 206 T CA 1.281 63.381 62.100 -0.001 0.000 1.146 206 T CB -0.281 68.590 68.868 0.005 0.000 0.865 206 T HN 0.447 nan 8.240 nan 0.000 0.435 207 A N 1.205 124.069 122.820 0.073 0.000 1.892 207 A HA -0.138 4.184 4.320 0.004 0.000 0.218 207 A C 2.034 179.615 177.584 -0.006 0.000 1.188 207 A CA 1.727 53.850 52.037 0.145 0.000 0.631 207 A CB -1.127 18.000 19.000 0.213 0.000 0.822 207 A HN 0.474 nan 8.150 nan 0.000 0.447 208 F N 1.351 121.197 119.950 -0.174 0.000 2.171 208 F HA -0.166 4.362 4.527 0.003 0.000 0.300 208 F C 2.219 177.818 175.800 -0.335 0.000 1.090 208 F CA 1.735 59.544 58.000 -0.318 0.000 1.293 208 F CB -0.258 38.574 39.000 -0.280 0.000 1.013 208 F HN 0.442 nan 8.300 nan 0.000 0.486 209 N N 0.363 118.996 118.700 -0.111 0.000 2.084 209 N HA -0.240 4.503 4.740 0.004 0.000 0.190 209 N C 1.572 176.946 175.510 -0.227 0.000 1.030 209 N CA 1.606 54.559 53.050 -0.162 0.000 0.849 209 N CB -0.442 38.001 38.487 -0.073 0.000 1.012 209 N HN 0.301 nan 8.380 nan 0.000 0.423 210 N N 1.453 120.054 118.700 -0.166 0.000 2.061 210 N HA -0.182 4.560 4.740 0.004 0.000 0.193 210 N C 1.930 177.269 175.510 -0.285 0.000 1.030 210 N CA 0.882 53.859 53.050 -0.122 0.000 0.856 210 N CB -0.637 37.881 38.487 0.052 0.000 1.023 210 N HN 0.310 nan 8.380 nan 0.000 0.424 211 L N 1.367 122.153 121.223 -0.729 0.000 1.956 211 L HA -0.126 4.216 4.340 0.004 0.000 0.216 211 L C 2.202 178.702 176.870 -0.617 0.000 1.073 211 L CA 1.734 55.954 54.840 -1.033 0.000 0.762 211 L CB -0.748 40.393 42.059 -1.529 0.000 0.889 211 L HN 0.077 nan 8.230 nan 0.000 0.433 212 M N -0.969 118.216 119.600 -0.691 0.000 2.202 212 M HA -0.215 4.268 4.480 0.004 0.000 0.262 212 M C 2.362 178.586 176.300 -0.127 0.000 1.063 212 M CA 1.674 56.710 55.300 -0.439 0.000 1.097 212 M CB -1.035 31.224 32.600 -0.568 0.000 1.382 212 M HN 0.386 nan 8.290 nan 0.000 0.413 213 L N -1.059 120.078 121.223 -0.142 0.000 2.141 213 L HA -0.150 4.193 4.340 0.004 0.000 0.209 213 L C 2.560 179.410 176.870 -0.033 0.000 1.094 213 L CA 0.771 55.585 54.840 -0.043 0.000 0.763 213 L CB -0.579 41.451 42.059 -0.048 0.000 0.908 213 L HN 0.214 nan 8.230 nan 0.000 0.437 214 S N -0.262 115.395 115.700 -0.071 0.000 2.383 214 S HA -0.101 4.371 4.470 0.004 0.000 0.227 214 S C 1.844 176.421 174.600 -0.039 0.000 1.026 214 S CA 0.973 59.146 58.200 -0.044 0.000 0.981 214 S CB -0.091 63.092 63.200 -0.028 0.000 0.818 214 S HN 0.150 nan 8.310 nan 0.000 0.472 215 L N 1.435 122.633 121.223 -0.041 0.000 2.072 215 L HA 0.164 4.506 4.340 0.004 0.000 0.205 215 L C 2.552 179.459 176.870 0.063 0.000 1.079 215 L CA 1.402 56.261 54.840 0.033 0.000 0.752 215 L CB -1.475 40.642 42.059 0.098 0.000 0.906 215 L HN 0.274 nan 8.230 nan 0.000 0.436 216 A N -1.294 121.587 122.820 0.102 0.000 2.076 216 A HA -0.232 4.090 4.320 0.004 0.000 0.220 216 A C 2.026 179.550 177.584 -0.100 0.000 1.160 216 A CA 1.412 53.419 52.037 -0.050 0.000 0.653 216 A CB -0.446 18.592 19.000 0.064 0.000 0.801 216 A HN 0.575 nan 8.150 nan 0.000 0.455 217 Q N -0.470 119.300 119.800 -0.050 0.000 2.280 217 Q HA 0.221 4.563 4.340 0.004 0.000 0.201 217 Q C 0.027 175.996 176.000 -0.052 0.000 0.890 217 Q CA 0.053 55.824 55.803 -0.053 0.000 0.947 217 Q CB 0.468 29.187 28.738 -0.032 0.000 1.081 217 Q HN 0.644 nan 8.270 nan 0.000 0.502 218 V N -3.141 116.740 119.914 -0.055 0.000 2.850 218 V HA 0.309 4.432 4.120 0.004 0.000 0.315 218 V C 1.033 177.092 176.094 -0.058 0.000 1.064 218 V CA -0.957 61.321 62.300 -0.037 0.000 0.979 218 V CB 1.871 33.691 31.823 -0.005 0.000 1.039 218 V HN -0.019 nan 8.190 nan 0.000 0.452 219 K N 0.470 120.857 120.400 -0.021 0.000 2.113 219 K HA -0.244 4.079 4.320 0.004 0.000 0.208 219 K C 1.926 178.537 176.600 0.019 0.000 1.047 219 K CA 2.276 58.561 56.287 -0.005 0.000 0.928 219 K CB -0.103 32.440 32.500 0.072 0.000 0.716 219 K HN 0.965 nan 8.250 nan 0.000 0.446 220 E N 0.783 120.997 120.200 0.024 0.000 2.171 220 E HA -0.275 4.077 4.350 0.004 0.000 0.197 220 E C 1.707 178.116 176.600 -0.320 0.000 0.997 220 E CA 1.246 57.621 56.400 -0.041 0.000 0.810 220 E CB -0.252 29.343 29.700 -0.176 0.000 0.738 220 E HN 0.453 nan 8.360 nan 0.000 0.467 221 N N 0.426 118.906 118.700 -0.366 0.000 2.364 221 N HA -0.171 4.572 4.740 0.004 0.000 0.183 221 N C 1.587 176.772 175.510 -0.541 0.000 1.022 221 N CA 0.687 53.398 53.050 -0.566 0.000 0.883 221 N CB 0.028 38.246 38.487 -0.449 0.000 0.965 221 N HN 0.096 nan 8.380 nan 0.000 0.438 222 K N -0.521 119.596 120.400 -0.472 0.000 2.286 222 K HA -0.129 4.194 4.320 0.004 0.000 0.203 222 K C 0.679 176.843 176.600 -0.727 0.000 1.045 222 K CA 1.212 57.135 56.287 -0.607 0.000 0.935 222 K CB -0.020 32.041 32.500 -0.731 0.000 0.737 222 K HN 0.259 nan 8.250 nan 0.000 0.460 223 F N -0.881 118.839 119.950 -0.382 0.000 2.678 223 F HA 0.104 4.633 4.527 0.004 0.000 0.305 223 F C 0.441 176.061 175.800 -0.300 0.000 1.090 223 F CA -0.478 57.343 58.000 -0.298 0.000 1.272 223 F CB 0.168 39.000 39.000 -0.279 0.000 1.060 223 F HN -0.081 nan 8.300 nan 0.000 0.576 224 H N 1.174 120.150 119.070 -0.157 0.000 2.929 224 H HA 0.131 4.690 4.556 0.005 0.000 0.317 224 H C 1.304 176.599 175.328 -0.055 0.000 1.031 224 H CA 0.232 56.195 56.048 -0.143 0.000 1.466 224 H CB 1.578 31.150 29.762 -0.317 0.000 1.482 224 H HN 0.121 nan 8.280 nan 0.000 0.561 225 V N 1.370 121.375 119.914 0.152 0.000 3.621 225 V HA 0.287 4.410 4.120 0.004 0.000 0.263 225 V C 0.840 177.007 176.094 0.120 0.000 1.272 225 V CA 0.223 62.590 62.300 0.112 0.000 1.080 225 V CB 0.193 32.081 31.823 0.108 0.000 0.816 225 V HN 0.531 nan 8.190 nan 0.000 0.451 226 R N -0.876 119.716 120.500 0.155 0.000 2.548 226 R HA 0.438 4.781 4.340 0.004 0.000 0.280 226 R C -2.401 174.014 176.300 0.191 0.000 1.061 226 R CA -0.541 55.647 56.100 0.145 0.000 0.915 226 R CB 2.050 32.414 30.300 0.107 0.000 1.210 226 R HN 0.274 nan 8.270 nan 0.000 0.442 227 W N 5.232 126.468 121.300 -0.107 0.000 1.086 227 W HA 0.415 5.077 4.660 0.004 0.000 0.321 227 W C -0.548 175.898 176.519 -0.122 0.000 0.919 227 W CA 0.776 57.993 57.345 -0.213 0.000 1.252 227 W CB 0.670 29.922 29.460 -0.345 0.000 1.343 227 W HN 1.052 nan 8.180 nan 0.000 0.461 228 G N 0.349 109.108 108.800 -0.068 0.000 2.236 228 G HA2 0.240 4.202 3.960 0.004 0.000 0.231 228 G HA3 0.240 4.202 3.960 0.004 0.000 0.231 228 G C 0.150 175.024 174.900 -0.045 0.000 1.334 228 G CA -0.016 45.030 45.100 -0.091 0.000 1.137 228 G HN 0.903 nan 8.290 nan 0.000 0.482 229 S N 0.523 116.203 115.700 -0.034 0.000 3.356 229 S HA -0.083 4.389 4.470 0.004 0.000 0.376 229 S C -2.053 172.528 174.600 -0.032 0.000 0.924 229 S CA 1.266 59.455 58.200 -0.019 0.000 1.316 229 S CB -1.506 61.700 63.200 0.010 0.000 0.922 229 S HN 0.948 nan 8.310 nan 0.000 0.553 230 P HA 0.448 nan 4.420 nan 0.000 0.293 230 P C -0.367 176.863 177.300 -0.117 0.000 1.291 230 P CA -0.517 62.536 63.100 -0.079 0.000 0.867 230 P CB 0.855 32.502 31.700 -0.087 0.000 1.074 231 T N 2.016 116.500 114.554 -0.117 0.000 2.738 231 T HA 0.249 4.601 4.350 0.004 0.000 0.293 231 T C 0.133 174.742 174.700 -0.152 0.000 0.913 231 T CA 0.359 62.372 62.100 -0.146 0.000 1.103 231 T CB -0.655 68.130 68.868 -0.139 0.000 0.880 231 T HN 0.275 nan 8.240 nan 0.000 0.526 232 T N 5.149 119.580 114.554 -0.204 0.000 2.758 232 T HA 0.520 4.872 4.350 0.004 0.000 0.285 232 T C -0.455 174.131 174.700 -0.190 0.000 0.981 232 T CA -0.703 61.262 62.100 -0.225 0.000 0.965 232 T CB 0.688 69.315 68.868 -0.402 0.000 0.927 232 T HN 0.379 nan 8.240 nan 0.000 0.448 233 L N 3.039 124.198 121.223 -0.106 0.000 2.362 233 L HA 0.943 5.286 4.340 0.004 0.000 0.275 233 L C -0.128 176.768 176.870 0.044 0.000 0.998 233 L CA 0.063 54.862 54.840 -0.068 0.000 0.820 233 L CB 1.345 43.337 42.059 -0.112 0.000 1.270 233 L HN 0.743 nan 8.230 nan 0.000 0.415 234 G N 1.614 110.492 108.800 0.130 0.000 2.753 234 G HA2 0.527 4.489 3.960 0.004 0.000 0.303 234 G HA3 0.527 4.489 3.960 0.004 0.000 0.303 234 G C -1.442 173.584 174.900 0.211 0.000 1.242 234 G CA -0.352 44.876 45.100 0.214 0.000 0.810 234 G HN 0.602 nan 8.290 nan 0.000 0.515 235 T N 0.337 115.005 114.554 0.191 0.000 2.861 235 T HA 0.568 4.921 4.350 0.004 0.000 0.287 235 T C -0.407 174.281 174.700 -0.020 0.000 1.003 235 T CA -0.271 61.856 62.100 0.045 0.000 0.977 235 T CB 0.947 69.875 68.868 0.100 0.000 0.996 235 T HN 0.374 nan 8.240 nan 0.000 0.448 236 I N 5.826 126.256 120.570 -0.234 0.000 2.371 236 I HA 0.388 4.561 4.170 0.004 0.000 0.290 236 I C 0.346 176.117 176.117 -0.576 0.000 1.028 236 I CA -0.247 60.952 61.300 -0.170 0.000 1.345 236 I CB 0.322 38.276 38.000 -0.077 0.000 1.407 236 I HN 0.556 nan 8.210 nan 0.000 0.501 237 H N 2.744 121.781 119.070 -0.056 0.000 2.990 237 H HA 0.237 4.795 4.556 0.003 0.000 0.336 237 H C -0.656 174.590 175.328 -0.137 0.000 1.306 237 H CA -0.912 55.083 56.048 -0.087 0.000 1.118 237 H CB 1.724 31.436 29.762 -0.083 0.000 1.856 237 H HN 0.536 nan 8.280 nan 0.000 0.538 238 S N 1.363 117.085 115.700 0.035 0.000 2.562 238 S HA 0.062 4.535 4.470 0.004 0.000 0.281 238 S C -1.747 172.804 174.600 -0.083 0.000 1.333 238 S CA -0.876 57.298 58.200 -0.044 0.000 1.052 238 S CB 1.383 64.568 63.200 -0.024 0.000 0.884 238 S HN 0.358 nan 8.310 nan 0.000 0.506 239 P HA -0.231 nan 4.420 nan 0.000 0.216 239 P C 1.432 178.668 177.300 -0.107 0.000 1.157 239 P CA 2.003 65.017 63.100 -0.144 0.000 0.880 239 P CB -0.176 31.473 31.700 -0.084 0.000 0.791 240 E N -0.188 119.976 120.200 -0.059 0.000 2.097 240 E HA -0.240 4.113 4.350 0.004 0.000 0.196 240 E C 1.708 178.266 176.600 -0.071 0.000 1.000 240 E CA 1.446 57.817 56.400 -0.048 0.000 0.804 240 E CB -1.195 28.491 29.700 -0.023 0.000 0.740 240 E HN 0.142 nan 8.360 nan 0.000 0.454 241 D N 0.621 120.978 120.400 -0.072 0.000 2.149 241 D HA -0.118 4.524 4.640 0.004 0.000 0.198 241 D C 2.157 178.356 176.300 -0.168 0.000 0.990 241 D CA 1.131 55.072 54.000 -0.099 0.000 0.839 241 D CB -0.105 40.654 40.800 -0.068 0.000 0.948 241 D HN 0.118 nan 8.370 nan 0.000 0.460 242 V N 1.469 121.281 119.914 -0.170 0.000 2.287 242 V HA -0.233 3.889 4.120 0.004 0.000 0.248 242 V C 2.416 178.376 176.094 -0.223 0.000 1.053 242 V CA 1.051 63.225 62.300 -0.210 0.000 1.027 242 V CB -0.230 31.462 31.823 -0.218 0.000 0.646 242 V HN 0.197 nan 8.190 nan 0.000 0.447 243 I N -0.270 120.168 120.570 -0.221 0.000 2.315 243 I HA -0.166 4.007 4.170 0.004 0.000 0.248 243 I C 2.380 178.449 176.117 -0.079 0.000 1.117 243 I CA 1.414 62.593 61.300 -0.202 0.000 1.404 243 I CB -1.307 36.596 38.000 -0.163 0.000 1.071 243 I HN 0.363 nan 8.210 nan 0.000 0.419 244 K N 1.061 121.420 120.400 -0.069 0.000 2.074 244 K HA -0.156 4.167 4.320 0.004 0.000 0.209 244 K C 2.138 178.713 176.600 -0.041 0.000 1.048 244 K CA 1.685 57.949 56.287 -0.039 0.000 0.926 244 K CB -0.181 32.287 32.500 -0.053 0.000 0.713 244 K HN 0.308 nan 8.250 nan 0.000 0.444 245 A N 0.873 123.638 122.820 -0.091 0.000 2.015 245 A HA -0.075 4.248 4.320 0.004 0.000 0.219 245 A C 1.918 179.493 177.584 -0.014 0.000 1.163 245 A CA 1.090 53.075 52.037 -0.086 0.000 0.646 245 A CB -0.319 18.578 19.000 -0.171 0.000 0.806 245 A HN 0.175 nan 8.150 nan 0.000 0.448 246 L N -1.434 119.792 121.223 0.004 0.000 2.446 246 L HA 0.076 4.419 4.340 0.004 0.000 0.219 246 L C 2.788 179.845 176.870 0.311 0.000 1.116 246 L CA 0.439 55.337 54.840 0.097 0.000 0.844 246 L CB -0.351 41.668 42.059 -0.066 0.000 0.970 246 L HN 0.397 nan 8.230 nan 0.000 0.457 247 A N 0.995 123.954 122.820 0.232 0.000 1.828 247 A HA -0.151 4.172 4.320 0.004 0.000 0.215 247 A C 0.863 178.494 177.584 0.077 0.000 1.203 247 A CA 1.379 53.547 52.037 0.218 0.000 0.614 247 A CB -0.769 18.288 19.000 0.094 0.000 0.844 247 A HN 0.476 nan 8.150 nan 0.000 0.445 248 D N 0.000 120.422 120.400 0.036 0.000 6.856 248 D HA 0.000 4.643 4.640 0.004 0.000 0.175 248 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 248 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683