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 1r8y_1_D DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGLPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VMSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPSFDNW VIEEANWLTL DKDVLSGDGF DAVICLGNSF AHLPDCKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPXXXXX XSPGFSKFRL SYYPHCLASF DATA SEQUENCE TELVRAAFGG RCQHSVLGDF KPYKPGQAYV PCYFIHVLKK TD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.106 176.094 0.020 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.830 31.823 0.011 0.000 1.184 2 D N 1.726 122.138 120.400 0.019 0.000 2.485 2 D HA 0.476 5.116 4.640 -0.000 0.000 0.221 2 D C -0.217 176.102 176.300 0.030 0.000 1.112 2 D CA 0.026 54.041 54.000 0.025 0.000 0.911 2 D CB 0.871 41.683 40.800 0.020 0.000 1.019 2 D HN 0.526 nan 8.370 nan 0.000 0.516 3 S N 0.935 116.661 115.700 0.045 0.000 3.158 3 S HA 0.200 4.670 4.470 -0.000 0.000 0.215 3 S C 0.503 175.150 174.600 0.079 0.000 1.359 3 S CA -1.008 57.222 58.200 0.051 0.000 0.974 3 S CB 0.211 63.446 63.200 0.059 0.000 1.336 3 S HN 0.350 nan 8.310 nan 0.000 0.488 4 V N 0.747 120.694 119.914 0.055 0.000 2.393 4 V HA 0.189 4.309 4.120 -0.000 0.000 0.257 4 V C -0.080 176.068 176.094 0.089 0.000 1.040 4 V CA -0.519 61.826 62.300 0.075 0.000 1.097 4 V CB -1.549 30.302 31.823 0.047 0.000 1.101 4 V HN 0.680 nan 8.190 nan 0.000 0.479 5 Y N 5.368 125.668 120.300 0.000 0.000 2.644 5 Y HA 0.054 4.604 4.550 -0.000 0.000 0.356 5 Y C 1.496 177.395 175.900 -0.003 0.000 1.302 5 Y CA 0.504 58.602 58.100 -0.002 0.000 1.885 5 Y CB -0.293 38.165 38.460 -0.003 0.000 1.597 5 Y HN 0.656 nan 8.280 nan 0.000 0.433 6 R N 1.212 121.718 120.500 0.011 0.000 2.679 6 R HA -0.053 4.287 4.340 -0.000 0.000 0.268 6 R C 1.431 177.749 176.300 0.030 0.000 1.044 6 R CA 0.418 56.525 56.100 0.012 0.000 1.105 6 R CB 0.844 31.127 30.300 -0.029 0.000 0.989 6 R HN 0.510 nan 8.270 nan 0.000 0.447 7 T N 2.062 116.634 114.554 0.030 0.000 2.937 7 T HA -0.033 4.317 4.350 -0.000 0.000 0.260 7 T C 0.413 175.114 174.700 0.002 0.000 1.051 7 T CA 1.054 63.174 62.100 0.033 0.000 1.141 7 T CB 0.211 69.091 68.868 0.019 0.000 0.879 7 T HN 0.583 nan 8.240 nan 0.000 0.459 8 R N -0.133 120.353 120.500 -0.023 0.000 2.707 8 R HA 0.630 4.970 4.340 -0.000 0.000 0.272 8 R C -0.872 175.400 176.300 -0.046 0.000 1.011 8 R CA -0.716 55.362 56.100 -0.037 0.000 0.893 8 R CB 1.057 31.332 30.300 -0.041 0.000 1.233 8 R HN -0.102 nan 8.270 nan 0.000 0.464 9 S N 1.463 117.135 115.700 -0.047 0.000 2.559 9 S HA 0.042 4.512 4.470 -0.000 0.000 0.282 9 S C 0.550 175.125 174.600 -0.042 0.000 1.336 9 S CA -0.320 57.853 58.200 -0.044 0.000 1.037 9 S CB 0.103 63.278 63.200 -0.041 0.000 0.853 9 S HN 0.332 nan 8.310 nan 0.000 0.523 10 L N 2.173 123.378 121.223 -0.029 0.000 2.462 10 L HA 0.372 4.712 4.340 -0.000 0.000 0.272 10 L C 1.525 178.381 176.870 -0.022 0.000 1.166 10 L CA 0.567 55.397 54.840 -0.018 0.000 0.880 10 L CB -0.249 41.818 42.059 0.013 0.000 1.142 10 L HN 1.043 nan 8.230 nan 0.000 0.473 11 G N 2.055 110.837 108.800 -0.030 0.000 2.194 11 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 11 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 11 G C 0.082 174.959 174.900 -0.038 0.000 0.987 11 G CA 0.007 45.090 45.100 -0.028 0.000 0.635 11 G HN 0.685 nan 8.290 nan 0.000 0.520 12 V N -1.355 118.531 119.914 -0.046 0.000 3.134 12 V HA 0.979 5.099 4.120 -0.000 0.000 0.313 12 V C 0.429 176.491 176.094 -0.053 0.000 1.069 12 V CA 0.025 62.298 62.300 -0.045 0.000 1.048 12 V CB 1.701 33.499 31.823 -0.041 0.000 1.119 12 V HN 1.917 nan 8.190 nan 0.000 0.461 13 A N 1.235 124.027 122.820 -0.047 0.000 2.469 13 A HA 1.042 5.362 4.320 -0.000 0.000 0.299 13 A C -0.213 177.346 177.584 -0.042 0.000 1.098 13 A CA -0.365 51.643 52.037 -0.048 0.000 0.737 13 A CB 1.630 20.602 19.000 -0.046 0.000 1.312 13 A HN 2.241 nan 8.150 nan 0.000 0.414 14 A N -0.054 122.741 122.820 -0.041 0.000 2.435 14 A HA 0.724 5.044 4.320 -0.000 0.000 0.296 14 A C 0.275 177.839 177.584 -0.033 0.000 1.147 14 A CA -0.273 51.743 52.037 -0.034 0.000 0.775 14 A CB 0.774 19.756 19.000 -0.031 0.000 1.340 14 A HN 0.782 nan 8.150 nan 0.000 0.427 15 E N 0.491 120.673 120.200 -0.029 0.000 2.016 15 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 15 E C 2.051 178.635 176.600 -0.027 0.000 0.985 15 E CA 1.833 58.215 56.400 -0.029 0.000 0.802 15 E CB -0.376 29.308 29.700 -0.026 0.000 0.762 15 E HN 0.829 nan 8.360 nan 0.000 0.448 16 G N 1.137 109.923 108.800 -0.023 0.000 2.503 16 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.221 16 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.221 16 G C 0.446 175.332 174.900 -0.022 0.000 1.131 16 G CA 0.849 45.936 45.100 -0.021 0.000 0.756 16 G HN 0.080 nan 8.290 nan 0.000 0.572 17 L N 0.844 122.050 121.223 -0.027 0.000 2.343 17 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 17 L C -2.216 174.634 176.870 -0.033 0.000 1.056 17 L CA -2.282 52.541 54.840 -0.029 0.000 0.804 17 L CB 1.134 43.172 42.059 -0.035 0.000 1.203 17 L HN -0.136 nan 8.230 nan 0.000 0.440 18 P HA 0.130 nan 4.420 nan 0.000 0.271 18 P C -1.044 176.227 177.300 -0.048 0.000 1.218 18 P CA -0.408 62.675 63.100 -0.028 0.000 0.780 18 P CB 0.415 32.107 31.700 -0.015 0.000 0.901 19 D N 2.129 122.503 120.400 -0.043 0.000 2.382 19 D HA -0.025 4.615 4.640 -0.000 0.000 0.240 19 D C 1.399 177.633 176.300 -0.109 0.000 1.146 19 D CA -0.021 53.940 54.000 -0.064 0.000 0.897 19 D CB 0.401 41.177 40.800 -0.041 0.000 1.197 19 D HN 0.320 nan 8.370 nan 0.000 0.432 20 Q N 1.016 120.705 119.800 -0.184 0.000 2.643 20 Q HA -0.295 4.045 4.340 -0.000 0.000 0.343 20 Q C 0.959 176.648 176.000 -0.519 0.000 0.795 20 Q CA 2.161 57.719 55.803 -0.408 0.000 1.005 20 Q CB -0.955 27.606 28.738 -0.295 0.000 1.081 20 Q HN 0.706 nan 8.270 nan 0.000 0.785 21 Y N -1.223 119.063 120.300 -0.023 0.000 2.696 21 Y HA 0.512 5.062 4.550 -0.000 0.000 0.260 21 Y C 1.320 177.217 175.900 -0.006 0.000 1.165 21 Y CA 0.322 58.411 58.100 -0.018 0.000 1.189 21 Y CB 0.084 38.525 38.460 -0.033 0.000 1.180 21 Y HN 0.340 nan 8.280 nan 0.000 0.538 22 A N 0.346 123.218 122.820 0.086 0.000 2.070 22 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 22 A C 1.011 178.652 177.584 0.096 0.000 1.159 22 A CA 2.003 54.090 52.037 0.084 0.000 0.656 22 A CB -0.336 18.694 19.000 0.050 0.000 0.800 22 A HN 0.429 nan 8.150 nan 0.000 0.453 23 D N -1.485 118.964 120.400 0.082 0.000 2.891 23 D HA 0.348 4.988 4.640 -0.000 0.000 0.332 23 D C 0.417 176.767 176.300 0.084 0.000 1.369 23 D CA 0.183 54.231 54.000 0.080 0.000 0.827 23 D CB -0.629 40.206 40.800 0.058 0.000 1.141 23 D HN 0.179 nan 8.370 nan 0.000 0.464 24 G N 0.084 108.948 108.800 0.106 0.000 2.537 24 G HA2 0.230 4.190 3.960 -0.000 0.000 0.273 24 G HA3 0.230 4.190 3.960 -0.000 0.000 0.273 24 G C 0.748 175.706 174.900 0.097 0.000 1.189 24 G CA -0.484 44.678 45.100 0.103 0.000 0.881 24 G HN 0.136 nan 8.290 nan 0.000 0.535 25 E N 0.527 120.781 120.200 0.090 0.000 2.068 25 E HA -0.275 4.075 4.350 -0.000 0.000 0.207 25 E C 2.628 179.301 176.600 0.122 0.000 1.032 25 E CA 2.619 59.078 56.400 0.098 0.000 0.839 25 E CB -0.248 29.508 29.700 0.094 0.000 0.758 25 E HN 0.513 nan 8.360 nan 0.000 0.457 26 A N 0.412 123.306 122.820 0.123 0.000 1.898 26 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 26 A C 2.416 180.090 177.584 0.149 0.000 1.181 26 A CA 1.855 53.993 52.037 0.167 0.000 0.620 26 A CB -0.961 18.127 19.000 0.146 0.000 0.819 26 A HN 0.429 nan 8.150 nan 0.000 0.442 27 A N -0.262 122.625 122.820 0.112 0.000 1.908 27 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 27 A C 2.488 180.205 177.584 0.222 0.000 1.181 27 A CA 2.977 55.111 52.037 0.161 0.000 0.627 27 A CB -1.049 18.026 19.000 0.125 0.000 0.818 27 A HN 0.758 nan 8.150 nan 0.000 0.445 28 R N -0.505 120.084 120.500 0.147 0.000 2.105 28 R HA -0.041 4.299 4.340 -0.000 0.000 0.239 28 R C 2.181 178.527 176.300 0.077 0.000 1.135 28 R CA 2.072 58.238 56.100 0.110 0.000 0.967 28 R CB -1.943 28.411 30.300 0.089 0.000 0.861 28 R HN 0.682 nan 8.270 nan 0.000 0.442 29 V N -2.408 117.563 119.914 0.095 0.000 2.488 29 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 29 V C 2.241 178.265 176.094 -0.117 0.000 1.046 29 V CA 0.968 63.315 62.300 0.078 0.000 1.053 29 V CB -0.893 31.077 31.823 0.244 0.000 0.679 29 V HN 0.775 nan 8.190 nan 0.000 0.458 30 W N 1.652 122.661 121.300 -0.484 0.000 2.392 30 W HA -0.150 4.510 4.660 -0.000 0.000 0.279 30 W C 2.362 178.667 176.519 -0.358 0.000 1.225 30 W CA 1.756 58.589 57.345 -0.854 0.000 1.233 30 W CB -0.096 28.890 29.460 -0.788 0.000 1.122 30 W HN 0.284 nan 8.180 nan 0.000 0.561 31 Q N 0.352 119.927 119.800 -0.375 0.000 2.083 31 Q HA -0.183 4.157 4.340 -0.000 0.000 0.198 31 Q C 2.330 178.042 176.000 -0.480 0.000 0.969 31 Q CA 1.632 57.098 55.803 -0.563 0.000 0.838 31 Q CB -0.959 27.664 28.738 -0.193 0.000 0.900 31 Q HN 0.401 nan 8.270 nan 0.000 0.436 32 L N 0.193 121.261 121.223 -0.258 0.000 2.043 32 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 32 L C 2.581 179.330 176.870 -0.201 0.000 1.075 32 L CA 1.741 56.479 54.840 -0.170 0.000 0.752 32 L CB -0.584 41.447 42.059 -0.047 0.000 0.891 32 L HN 0.237 nan 8.230 nan 0.000 0.432 33 Y N 1.236 121.300 120.300 -0.394 0.000 2.133 33 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 33 Y C 2.443 178.087 175.900 -0.426 0.000 1.134 33 Y CA 1.916 59.809 58.100 -0.346 0.000 1.133 33 Y CB -0.254 37.989 38.460 -0.362 0.000 0.987 33 Y HN 0.185 nan 8.280 nan 0.000 0.502 34 I N -1.466 118.603 120.570 -0.834 0.000 2.756 34 I HA 0.044 4.214 4.170 -0.000 0.000 0.262 34 I C 2.003 177.718 176.117 -0.669 0.000 1.225 34 I CA 1.588 62.375 61.300 -0.855 0.000 1.472 34 I CB -0.898 36.537 38.000 -0.941 0.000 1.094 34 I HN 0.298 nan 8.210 nan 0.000 0.454 35 G N 0.867 109.317 108.800 -0.583 0.000 2.603 35 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 35 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 35 G C 0.914 175.632 174.900 -0.303 0.000 1.140 35 G CA 0.523 45.367 45.100 -0.427 0.000 0.800 35 G HN 0.589 nan 8.290 nan 0.000 0.533 36 D N 1.143 121.373 120.400 -0.283 0.000 2.848 36 D HA 0.314 4.954 4.640 -0.000 0.000 0.232 36 D C 1.639 177.831 176.300 -0.181 0.000 1.107 36 D CA 0.686 54.582 54.000 -0.173 0.000 1.020 36 D CB -1.063 39.679 40.800 -0.097 0.000 1.148 36 D HN 0.356 nan 8.370 nan 0.000 0.453 37 T N -3.543 110.868 114.554 -0.238 0.000 3.105 37 T HA 0.091 4.441 4.350 -0.000 0.000 0.253 37 T C 1.742 176.407 174.700 -0.057 0.000 1.047 37 T CA -0.239 61.674 62.100 -0.312 0.000 0.944 37 T CB 0.122 68.627 68.868 -0.605 0.000 1.016 37 T HN 0.158 nan 8.240 nan 0.000 0.544 38 R N 2.401 122.893 120.500 -0.014 0.000 2.357 38 R HA 0.119 4.459 4.340 -0.000 0.000 0.202 38 R C 0.425 176.777 176.300 0.088 0.000 1.047 38 R CA 0.373 56.487 56.100 0.022 0.000 1.034 38 R CB -0.663 29.635 30.300 -0.005 0.000 0.875 38 R HN 0.678 nan 8.270 nan 0.000 0.473 39 S N -0.970 114.825 115.700 0.157 0.000 2.511 39 S HA 0.304 4.774 4.470 -0.000 0.000 0.233 39 S C -0.487 174.242 174.600 0.216 0.000 1.104 39 S CA -0.966 57.327 58.200 0.154 0.000 1.129 39 S CB 1.397 64.651 63.200 0.090 0.000 1.159 39 S HN 0.148 nan 8.310 nan 0.000 0.451 40 R N 2.671 123.317 120.500 0.243 0.000 2.489 40 R HA 0.230 4.570 4.340 -0.000 0.000 0.287 40 R C 0.504 176.800 176.300 -0.007 0.000 1.053 40 R CA 0.313 56.443 56.100 0.051 0.000 1.036 40 R CB 0.323 30.647 30.300 0.039 0.000 0.966 40 R HN 0.774 nan 8.270 nan 0.000 0.432 41 T N 1.989 116.522 114.554 -0.036 0.000 2.928 41 T HA 0.106 4.456 4.350 -0.000 0.000 0.305 41 T C 1.410 176.106 174.700 -0.006 0.000 1.035 41 T CA -0.101 62.002 62.100 0.004 0.000 1.145 41 T CB 1.542 70.421 68.868 0.017 0.000 0.963 41 T HN 0.669 nan 8.240 nan 0.000 0.545 42 A N 2.857 125.666 122.820 -0.018 0.000 1.902 42 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 42 A C 2.340 179.884 177.584 -0.067 0.000 1.181 42 A CA 1.295 53.305 52.037 -0.045 0.000 0.623 42 A CB -0.770 18.211 19.000 -0.032 0.000 0.818 42 A HN 0.938 nan 8.150 nan 0.000 0.443 43 E N -0.891 119.282 120.200 -0.044 0.000 2.119 43 E HA -0.287 4.063 4.350 -0.000 0.000 0.221 43 E C 1.825 178.263 176.600 -0.270 0.000 1.062 43 E CA 2.155 58.509 56.400 -0.077 0.000 0.894 43 E CB -0.719 29.008 29.700 0.045 0.000 0.785 43 E HN 0.787 nan 8.360 nan 0.000 0.472 44 Y N 1.605 121.676 120.300 -0.382 0.000 2.114 44 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 44 Y C 2.445 178.205 175.900 -0.233 0.000 1.143 44 Y CA 2.114 59.911 58.100 -0.506 0.000 1.135 44 Y CB -0.588 37.830 38.460 -0.071 0.000 0.980 44 Y HN -0.040 nan 8.280 nan 0.000 0.499 45 K N 0.135 120.318 120.400 -0.362 0.000 2.034 45 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 45 K C 2.248 178.671 176.600 -0.294 0.000 1.051 45 K CA 1.962 58.000 56.287 -0.414 0.000 0.931 45 K CB -0.569 31.793 32.500 -0.229 0.000 0.715 45 K HN 0.429 nan 8.250 nan 0.000 0.446 46 A N 0.354 123.057 122.820 -0.196 0.000 1.902 46 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 46 A C 1.915 179.424 177.584 -0.124 0.000 1.181 46 A CA 1.601 53.556 52.037 -0.136 0.000 0.623 46 A CB -1.048 17.895 19.000 -0.096 0.000 0.818 46 A HN 0.754 nan 8.150 nan 0.000 0.443 47 W N 0.376 121.462 121.300 -0.357 0.000 2.353 47 W HA -0.141 4.519 4.660 -0.000 0.000 0.319 47 W C 1.745 178.152 176.519 -0.187 0.000 1.207 47 W CA 1.821 58.977 57.345 -0.315 0.000 1.291 47 W CB -0.606 28.500 29.460 -0.590 0.000 1.159 47 W HN 0.269 nan 8.180 nan 0.000 0.478 48 L N 0.941 121.896 121.223 -0.447 0.000 2.012 48 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 48 L C 2.422 178.968 176.870 -0.540 0.000 1.073 48 L CA 2.048 56.441 54.840 -0.744 0.000 0.748 48 L CB -1.135 40.728 42.059 -0.328 0.000 0.891 48 L HN 0.166 nan 8.230 nan 0.000 0.431 49 L N -1.039 119.973 121.223 -0.351 0.000 2.083 49 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 49 L C 2.481 179.264 176.870 -0.145 0.000 1.083 49 L CA 1.191 55.924 54.840 -0.179 0.000 0.752 49 L CB -1.491 40.507 42.059 -0.102 0.000 0.899 49 L HN 0.492 nan 8.230 nan 0.000 0.433 50 G N 0.450 109.119 108.800 -0.218 0.000 2.453 50 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.215 50 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.215 50 G C 1.554 176.341 174.900 -0.190 0.000 1.201 50 G CA 0.778 45.775 45.100 -0.172 0.000 0.784 50 G HN 0.193 nan 8.290 nan 0.000 0.545 51 L N 0.674 121.683 121.223 -0.357 0.000 1.956 51 L HA -0.086 4.253 4.340 -0.000 0.000 0.216 51 L C 2.913 179.746 176.870 -0.061 0.000 1.073 51 L CA 1.665 56.353 54.840 -0.254 0.000 0.762 51 L CB -0.604 41.131 42.059 -0.540 0.000 0.889 51 L HN 0.255 nan 8.230 nan 0.000 0.433 52 L N -0.992 120.150 121.223 -0.135 0.000 2.021 52 L HA -0.315 4.025 4.340 -0.000 0.000 0.215 52 L C 2.789 179.756 176.870 0.161 0.000 1.074 52 L CA 1.919 56.764 54.840 0.009 0.000 0.760 52 L CB -0.627 41.358 42.059 -0.123 0.000 0.889 52 L HN 0.303 nan 8.230 nan 0.000 0.433 53 R N -0.477 120.103 120.500 0.134 0.000 2.093 53 R HA -0.152 4.188 4.340 -0.000 0.000 0.224 53 R C 2.377 178.691 176.300 0.023 0.000 1.101 53 R CA 1.167 57.323 56.100 0.092 0.000 0.979 53 R CB -0.259 30.069 30.300 0.046 0.000 0.877 53 R HN 0.486 nan 8.270 nan 0.000 0.441 54 Q N 0.273 120.057 119.800 -0.027 0.000 2.226 54 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 54 Q C 0.518 176.426 176.000 -0.154 0.000 0.975 54 Q CA 1.715 57.455 55.803 -0.105 0.000 0.866 54 Q CB -0.047 28.599 28.738 -0.153 0.000 0.915 54 Q HN 0.534 nan 8.270 nan 0.000 0.440 55 H N -0.728 118.342 119.070 -0.001 0.000 2.524 55 H HA 0.267 4.823 4.556 -0.000 0.000 0.280 55 H C 0.713 176.063 175.328 0.037 0.000 1.018 55 H CA 0.412 56.469 56.048 0.014 0.000 1.165 55 H CB 0.606 30.375 29.762 0.010 0.000 1.411 55 H HN 0.556 nan 8.280 nan 0.000 0.569 56 G N 0.581 109.457 108.800 0.126 0.000 2.225 56 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 56 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 56 G C 0.122 175.113 174.900 0.152 0.000 1.024 56 G CA 0.310 45.473 45.100 0.105 0.000 0.784 56 G HN 0.434 nan 8.290 nan 0.000 0.507 57 C N -1.403 118.026 119.300 0.214 0.000 2.605 57 C HA 0.661 5.121 4.460 -0.000 0.000 0.404 57 C C 1.352 176.576 174.990 0.389 0.000 1.284 57 C CA 0.578 59.752 59.018 0.260 0.000 2.199 57 C CB 1.177 29.044 27.740 0.212 0.000 2.647 57 C HN 0.663 nan 8.230 nan 0.000 0.604 58 H N -0.363 118.856 119.070 0.248 0.000 2.627 58 H HA 0.271 4.827 4.556 -0.000 0.000 0.211 58 H C 0.601 176.106 175.328 0.294 0.000 0.873 58 H CA 0.039 56.235 56.048 0.247 0.000 0.969 58 H CB 0.296 30.102 29.762 0.072 0.000 1.328 58 H HN 0.525 nan 8.280 nan 0.000 0.423 59 R N 1.739 122.372 120.500 0.222 0.000 2.196 59 R HA 0.435 4.775 4.340 -0.000 0.000 0.340 59 R C -1.232 175.265 176.300 0.328 0.000 1.043 59 R CA -0.404 55.836 56.100 0.234 0.000 0.883 59 R CB 1.253 31.694 30.300 0.235 0.000 1.078 59 R HN 0.030 nan 8.270 nan 0.000 0.462 60 V N 5.006 125.060 119.914 0.234 0.000 2.628 60 V HA 0.407 4.527 4.120 -0.000 0.000 0.306 60 V C -0.765 175.226 176.094 -0.171 0.000 1.045 60 V CA -0.970 61.361 62.300 0.051 0.000 0.905 60 V CB 2.073 33.839 31.823 -0.095 0.000 0.997 60 V HN 0.488 nan 8.190 nan 0.000 0.436 61 L N 3.533 124.483 121.223 -0.456 0.000 2.349 61 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 61 L C -0.798 175.921 176.870 -0.251 0.000 0.996 61 L CA 0.015 54.458 54.840 -0.663 0.000 0.825 61 L CB 1.587 42.848 42.059 -1.330 0.000 1.243 61 L HN 0.693 nan 8.230 nan 0.000 0.412 62 D N 3.637 123.969 120.400 -0.114 0.000 2.412 62 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 62 D C 0.623 176.959 176.300 0.060 0.000 1.093 62 D CA -0.212 53.793 54.000 0.009 0.000 0.850 62 D CB 1.605 42.442 40.800 0.062 0.000 1.046 62 D HN 0.399 nan 8.370 nan 0.000 0.507 63 V N 1.779 121.771 119.914 0.129 0.000 3.647 63 V HA 0.555 4.675 4.120 -0.000 0.000 0.279 63 V C 0.696 176.979 176.094 0.315 0.000 1.314 63 V CA 0.374 62.812 62.300 0.230 0.000 1.125 63 V CB -0.058 31.989 31.823 0.375 0.000 0.907 63 V HN 0.512 nan 8.190 nan 0.000 0.434 64 A N -0.795 122.187 122.820 0.270 0.000 3.355 64 A HA 0.429 4.749 4.320 -0.000 0.000 0.290 64 A C 1.084 178.769 177.584 0.168 0.000 0.973 64 A CA 0.380 52.565 52.037 0.247 0.000 0.933 64 A CB -0.068 19.191 19.000 0.432 0.000 1.138 64 A HN 0.441 nan 8.150 nan 0.000 0.490 65 C N 0.509 119.886 119.300 0.128 0.000 2.367 65 C HA 0.201 4.661 4.460 -0.000 0.000 0.276 65 C C 2.268 177.343 174.990 0.142 0.000 1.195 65 C CA 2.533 61.636 59.018 0.142 0.000 1.756 65 C CB -1.125 26.690 27.740 0.124 0.000 2.046 65 C HN 2.171 nan 8.230 nan 0.000 0.453 66 G N -0.697 108.178 108.800 0.125 0.000 2.527 66 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.268 66 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.268 66 G C 0.843 175.820 174.900 0.128 0.000 1.175 66 G CA 1.422 46.597 45.100 0.125 0.000 0.962 66 G HN 1.479 nan 8.290 nan 0.000 0.560 67 T N -0.986 113.620 114.554 0.086 0.000 3.148 67 T HA 0.434 4.784 4.350 -0.000 0.000 0.253 67 T C 2.315 177.125 174.700 0.183 0.000 1.134 67 T CA 1.519 63.688 62.100 0.114 0.000 1.051 67 T CB -0.236 68.613 68.868 -0.031 0.000 0.959 67 T HN 2.767 nan 8.240 nan 0.000 0.525 68 G N 0.957 109.879 108.800 0.204 0.000 2.160 68 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.251 68 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.251 68 G C 0.891 175.912 174.900 0.201 0.000 1.008 68 G CA 0.480 45.771 45.100 0.319 0.000 0.724 68 G HN 1.139 nan 8.290 nan 0.000 0.514 69 V N -2.418 117.546 119.914 0.083 0.000 2.490 69 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 69 V C 2.260 178.454 176.094 0.168 0.000 1.061 69 V CA 2.296 64.630 62.300 0.056 0.000 1.064 69 V CB -0.372 31.349 31.823 -0.169 0.000 0.670 69 V HN 0.300 nan 8.190 nan 0.000 0.461 70 D N 0.825 121.347 120.400 0.204 0.000 2.103 70 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 70 D C 2.487 178.802 176.300 0.025 0.000 0.978 70 D CA 1.771 55.888 54.000 0.196 0.000 0.829 70 D CB -0.261 40.681 40.800 0.235 0.000 0.981 70 D HN 0.470 nan 8.370 nan 0.000 0.464 71 S N 0.664 116.374 115.700 0.017 0.000 2.374 71 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 71 S C 2.182 176.517 174.600 -0.443 0.000 1.037 71 S CA 0.629 58.748 58.200 -0.136 0.000 1.024 71 S CB -0.250 63.020 63.200 0.116 0.000 0.861 71 S HN 0.237 nan 8.310 nan 0.000 0.456 72 I N 1.063 121.417 120.570 -0.360 0.000 2.286 72 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 72 I C 2.498 178.494 176.117 -0.202 0.000 1.115 72 I CA 1.122 62.205 61.300 -0.362 0.000 1.392 72 I CB -0.264 37.715 38.000 -0.035 0.000 1.065 72 I HN 0.336 nan 8.210 nan 0.000 0.418 73 M N 0.373 119.909 119.600 -0.107 0.000 2.159 73 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 73 M C 2.249 178.471 176.300 -0.129 0.000 1.063 73 M CA 1.906 57.156 55.300 -0.083 0.000 1.110 73 M CB -0.027 32.528 32.600 -0.075 0.000 1.374 73 M HN 0.240 nan 8.290 nan 0.000 0.411 74 L N -1.008 120.095 121.223 -0.201 0.000 2.023 74 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 74 L C 2.408 179.201 176.870 -0.129 0.000 1.073 74 L CA 0.675 55.408 54.840 -0.178 0.000 0.745 74 L CB -0.932 40.928 42.059 -0.332 0.000 0.900 74 L HN 0.092 nan 8.230 nan 0.000 0.435 75 V N 0.411 120.083 119.914 -0.404 0.000 2.233 75 V HA -0.381 3.739 4.120 -0.000 0.000 0.252 75 V C 2.457 178.327 176.094 -0.374 0.000 1.063 75 V CA 2.268 64.225 62.300 -0.572 0.000 1.032 75 V CB -0.591 30.481 31.823 -1.252 0.000 0.645 75 V HN 0.470 nan 8.190 nan 0.000 0.446 76 E N -0.454 119.577 120.200 -0.282 0.000 2.097 76 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 76 E C 2.007 178.590 176.600 -0.027 0.000 1.000 76 E CA 1.323 57.690 56.400 -0.054 0.000 0.804 76 E CB -0.162 29.566 29.700 0.045 0.000 0.740 76 E HN 0.549 nan 8.360 nan 0.000 0.454 77 E N -0.689 119.512 120.200 0.002 0.000 2.512 77 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 77 E C 1.036 177.609 176.600 -0.045 0.000 1.083 77 E CA 0.681 57.103 56.400 0.037 0.000 0.873 77 E CB 0.503 30.298 29.700 0.158 0.000 0.897 77 E HN 0.445 nan 8.360 nan 0.000 0.514 78 G N 0.679 109.441 108.800 -0.062 0.000 2.175 78 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 78 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 78 G C 0.179 174.969 174.900 -0.183 0.000 0.982 78 G CA -0.118 44.908 45.100 -0.123 0.000 0.641 78 G HN 0.222 nan 8.290 nan 0.000 0.527 79 F N 1.525 121.374 119.950 -0.168 0.000 2.440 79 F HA 0.524 5.051 4.527 -0.000 0.000 0.323 79 F C 1.318 176.909 175.800 -0.349 0.000 1.192 79 F CA 0.542 58.359 58.000 -0.305 0.000 1.252 79 F CB 1.075 39.927 39.000 -0.247 0.000 1.214 79 F HN 0.179 nan 8.300 nan 0.000 0.578 80 S N 1.989 117.504 115.700 -0.308 0.000 2.438 80 S HA 0.582 5.052 4.470 -0.000 0.000 0.316 80 S C -1.098 173.505 174.600 0.006 0.000 1.084 80 S CA -0.654 57.472 58.200 -0.122 0.000 1.107 80 S CB 0.965 64.112 63.200 -0.088 0.000 0.981 80 S HN 0.703 nan 8.310 nan 0.000 0.466 81 V N 6.175 126.124 119.914 0.057 0.000 2.531 81 V HA 0.649 4.769 4.120 -0.000 0.000 0.301 81 V C -0.819 175.428 176.094 0.254 0.000 1.034 81 V CA -0.941 61.417 62.300 0.098 0.000 0.865 81 V CB 1.701 33.501 31.823 -0.038 0.000 0.995 81 V HN 1.059 nan 8.190 nan 0.000 0.424 82 M N 5.644 125.358 119.600 0.190 0.000 2.180 82 M HA 0.612 5.092 4.480 -0.000 0.000 0.350 82 M C -0.699 175.662 176.300 0.102 0.000 1.125 82 M CA -0.080 55.324 55.300 0.174 0.000 1.031 82 M CB 1.615 34.324 32.600 0.181 0.000 1.623 82 M HN 0.815 nan 8.290 nan 0.000 0.451 83 S N 4.683 120.477 115.700 0.158 0.000 2.519 83 S HA 0.692 5.161 4.470 -0.000 0.000 0.309 83 S C -0.627 174.003 174.600 0.050 0.000 1.100 83 S CA -0.887 57.400 58.200 0.144 0.000 1.059 83 S CB 1.452 64.852 63.200 0.334 0.000 1.008 83 S HN 0.632 nan 8.310 nan 0.000 0.478 84 V N -0.369 119.568 119.914 0.039 0.000 2.960 84 V HA 0.857 4.977 4.120 -0.000 0.000 0.315 84 V C -0.919 175.175 176.094 -0.000 0.000 1.087 84 V CA -0.667 61.639 62.300 0.010 0.000 0.982 84 V CB 2.146 33.975 31.823 0.011 0.000 1.039 84 V HN 0.799 nan 8.190 nan 0.000 0.437 85 D N 0.602 120.978 120.400 -0.040 0.000 2.615 85 D HA 0.685 5.325 4.640 -0.000 0.000 0.267 85 D C 0.152 176.382 176.300 -0.116 0.000 1.236 85 D CA 0.093 54.040 54.000 -0.088 0.000 0.839 85 D CB 2.603 43.388 40.800 -0.026 0.000 1.380 85 D HN 0.834 nan 8.370 nan 0.000 0.433 86 A N 0.350 123.067 122.820 -0.173 0.000 2.303 86 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 86 A C 0.699 178.234 177.584 -0.082 0.000 1.205 86 A CA 0.242 52.196 52.037 -0.139 0.000 0.875 86 A CB 0.189 19.072 19.000 -0.195 0.000 0.910 86 A HN 0.188 nan 8.150 nan 0.000 0.501 87 S N 0.301 115.970 115.700 -0.052 0.000 2.410 87 S HA 0.292 4.762 4.470 -0.000 0.000 0.304 87 S C 0.071 174.686 174.600 0.025 0.000 1.095 87 S CA -0.590 57.608 58.200 -0.002 0.000 1.089 87 S CB 0.422 63.648 63.200 0.043 0.000 0.968 87 S HN 0.299 nan 8.310 nan 0.000 0.480 88 D N 4.211 124.619 120.400 0.013 0.000 2.144 88 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 88 D C 1.662 177.992 176.300 0.050 0.000 0.978 88 D CA 1.159 55.165 54.000 0.011 0.000 0.833 88 D CB 0.138 40.932 40.800 -0.010 0.000 0.961 88 D HN 0.605 nan 8.370 nan 0.000 0.470 89 K N -0.259 120.199 120.400 0.097 0.000 2.097 89 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 89 K C 2.084 178.876 176.600 0.320 0.000 1.049 89 K CA 0.855 57.260 56.287 0.197 0.000 0.933 89 K CB 0.035 32.678 32.500 0.239 0.000 0.717 89 K HN 0.199 nan 8.250 nan 0.000 0.442 90 M N 0.115 119.887 119.600 0.286 0.000 2.325 90 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 90 M C 2.101 178.537 176.300 0.227 0.000 1.094 90 M CA 0.988 56.473 55.300 0.309 0.000 1.161 90 M CB -0.232 32.515 32.600 0.245 0.000 1.358 90 M HN 0.061 nan 8.290 nan 0.000 0.446 91 L N 0.703 121.997 121.223 0.118 0.000 2.129 91 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 91 L C 2.583 179.466 176.870 0.021 0.000 1.087 91 L CA 1.272 56.144 54.840 0.053 0.000 0.757 91 L CB -0.734 41.322 42.059 -0.004 0.000 0.896 91 L HN 0.362 nan 8.230 nan 0.000 0.434 92 K N -0.019 120.377 120.400 -0.007 0.000 2.052 92 K HA -0.276 4.044 4.320 -0.000 0.000 0.215 92 K C 2.089 178.587 176.600 -0.170 0.000 1.053 92 K CA 2.251 58.448 56.287 -0.150 0.000 0.934 92 K CB -0.322 32.006 32.500 -0.287 0.000 0.717 92 K HN 0.228 nan 8.250 nan 0.000 0.450 93 Y N -0.215 120.096 120.300 0.019 0.000 2.373 93 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 93 Y C 2.301 178.243 175.900 0.069 0.000 1.129 93 Y CA 0.894 59.011 58.100 0.029 0.000 1.226 93 Y CB -0.230 38.230 38.460 0.000 0.000 1.000 93 Y HN 0.221 nan 8.280 nan 0.000 0.549 94 A N -0.007 122.931 122.820 0.197 0.000 1.897 94 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 94 A C 2.120 179.732 177.584 0.045 0.000 1.181 94 A CA 1.247 53.398 52.037 0.191 0.000 0.620 94 A CB -0.972 18.103 19.000 0.125 0.000 0.821 94 A HN 0.442 nan 8.150 nan 0.000 0.443 95 L N -0.550 120.646 121.223 -0.045 0.000 2.141 95 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 95 L C 2.576 179.476 176.870 0.049 0.000 1.094 95 L CA 1.635 56.431 54.840 -0.074 0.000 0.763 95 L CB -0.300 41.700 42.059 -0.098 0.000 0.908 95 L HN 0.400 nan 8.230 nan 0.000 0.437 96 K N 0.065 120.498 120.400 0.055 0.000 2.097 96 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 96 K C 2.064 178.778 176.600 0.191 0.000 1.050 96 K CA 1.389 57.736 56.287 0.100 0.000 0.938 96 K CB 0.192 32.702 32.500 0.017 0.000 0.718 96 K HN 0.092 nan 8.250 nan 0.000 0.442 97 E N 1.037 121.362 120.200 0.209 0.000 2.072 97 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 97 E C 1.981 178.735 176.600 0.256 0.000 0.982 97 E CA 1.156 57.690 56.400 0.224 0.000 0.803 97 E CB -0.063 29.812 29.700 0.291 0.000 0.755 97 E HN 0.194 nan 8.360 nan 0.000 0.453 98 R N -0.284 120.452 120.500 0.393 0.000 2.080 98 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 98 R C 2.370 178.835 176.300 0.275 0.000 1.137 98 R CA 1.830 58.203 56.100 0.456 0.000 0.943 98 R CB -0.813 29.671 30.300 0.307 0.000 0.846 98 R HN 0.473 nan 8.270 nan 0.000 0.431 99 W N 1.690 123.031 121.300 0.068 0.000 2.342 99 W HA -0.209 4.451 4.660 -0.000 0.000 0.297 99 W C 1.141 177.666 176.519 0.010 0.000 1.213 99 W CA 1.317 58.680 57.345 0.030 0.000 1.251 99 W CB -0.402 29.059 29.460 0.002 0.000 1.136 99 W HN 0.209 nan 8.180 nan 0.000 0.526 100 N N 0.691 119.408 118.700 0.028 0.000 2.223 100 N HA -0.141 4.599 4.740 -0.000 0.000 0.185 100 N C 1.207 176.594 175.510 -0.205 0.000 1.016 100 N CA 1.306 54.298 53.050 -0.095 0.000 0.863 100 N CB -0.444 38.047 38.487 0.007 0.000 0.983 100 N HN 0.282 nan 8.380 nan 0.000 0.429 101 R N 0.989 121.358 120.500 -0.218 0.000 2.586 101 R HA 0.174 4.514 4.340 -0.000 0.000 0.306 101 R C 1.530 177.700 176.300 -0.216 0.000 1.079 101 R CA -0.187 55.709 56.100 -0.340 0.000 1.083 101 R CB 0.359 30.196 30.300 -0.770 0.000 1.306 101 R HN 0.241 nan 8.270 nan 0.000 0.567 102 R N 0.733 121.109 120.500 -0.207 0.000 2.189 102 R HA -0.083 4.257 4.340 -0.000 0.000 0.223 102 R C 0.768 177.015 176.300 -0.089 0.000 1.092 102 R CA 1.306 57.324 56.100 -0.136 0.000 0.989 102 R CB 0.149 30.237 30.300 -0.353 0.000 0.876 102 R HN -0.093 nan 8.270 nan 0.000 0.457 103 K N 1.005 121.330 120.400 -0.126 0.000 2.305 103 K HA 0.047 4.367 4.320 -0.000 0.000 0.199 103 K C -0.116 176.475 176.600 -0.014 0.000 1.047 103 K CA 0.564 56.805 56.287 -0.076 0.000 0.976 103 K CB 0.284 32.724 32.500 -0.099 0.000 0.765 103 K HN 0.364 nan 8.250 nan 0.000 0.474 104 E N 0.958 121.163 120.200 0.007 0.000 2.299 104 E HA 0.005 4.355 4.350 -0.000 0.000 0.272 104 E C -2.039 174.659 176.600 0.165 0.000 1.043 104 E CA -1.574 54.880 56.400 0.089 0.000 0.895 104 E CB 0.817 30.590 29.700 0.122 0.000 1.011 104 E HN -0.011 nan 8.360 nan 0.000 0.432 105 P HA -0.175 nan 4.420 nan 0.000 0.216 105 P C 1.172 178.550 177.300 0.130 0.000 1.153 105 P CA 1.036 64.201 63.100 0.108 0.000 0.844 105 P CB 0.213 31.954 31.700 0.068 0.000 0.787 106 S N -0.540 115.231 115.700 0.118 0.000 2.380 106 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 106 S C 1.770 176.382 174.600 0.020 0.000 1.043 106 S CA 1.527 59.752 58.200 0.040 0.000 1.038 106 S CB -1.935 61.254 63.200 -0.018 0.000 0.872 106 S HN 0.062 nan 8.310 nan 0.000 0.456 107 F N 1.976 121.984 119.950 0.097 0.000 2.325 107 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 107 F C 2.335 178.267 175.800 0.221 0.000 1.090 107 F CA 0.966 59.082 58.000 0.193 0.000 1.392 107 F CB -0.472 38.626 39.000 0.162 0.000 1.053 107 F HN 0.163 nan 8.300 nan 0.000 0.521 108 D N -0.163 120.416 120.400 0.298 0.000 2.263 108 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 108 D C 1.258 177.668 176.300 0.183 0.000 0.971 108 D CA 1.020 55.142 54.000 0.204 0.000 0.867 108 D CB -0.129 40.751 40.800 0.133 0.000 0.929 108 D HN 0.046 nan 8.370 nan 0.000 0.492 109 N N -0.325 118.483 118.700 0.178 0.000 2.251 109 N HA 0.033 4.773 4.740 -0.000 0.000 0.217 109 N C -0.784 174.854 175.510 0.213 0.000 1.124 109 N CA -0.228 52.915 53.050 0.155 0.000 0.843 109 N CB 0.062 38.615 38.487 0.110 0.000 1.024 109 N HN 0.261 nan 8.380 nan 0.000 0.501 110 W N 2.011 123.321 121.300 0.017 0.000 2.316 110 W HA 0.375 5.035 4.660 -0.000 0.000 0.311 110 W C -0.731 175.815 176.519 0.046 0.000 1.217 110 W CA -0.857 56.484 57.345 -0.007 0.000 1.199 110 W CB 0.536 29.970 29.460 -0.043 0.000 1.202 110 W HN -0.346 nan 8.180 nan 0.000 0.528 111 V N 9.073 129.090 119.914 0.171 0.000 2.370 111 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 111 V C 0.037 176.001 176.094 -0.217 0.000 1.023 111 V CA -0.770 61.513 62.300 -0.028 0.000 0.857 111 V CB 0.890 32.760 31.823 0.079 0.000 0.985 111 V HN 0.350 nan 8.190 nan 0.000 0.443 112 I N 4.510 124.884 120.570 -0.327 0.000 2.436 112 I HA 0.688 4.858 4.170 -0.000 0.000 0.289 112 I C -0.362 175.660 176.117 -0.159 0.000 1.010 112 I CA -0.272 60.832 61.300 -0.327 0.000 1.098 112 I CB 2.053 39.731 38.000 -0.538 0.000 1.266 112 I HN 0.568 nan 8.210 nan 0.000 0.434 113 E N 3.776 123.920 120.200 -0.092 0.000 2.407 113 E HA 0.385 4.735 4.350 -0.000 0.000 0.279 113 E C -1.519 175.060 176.600 -0.036 0.000 1.012 113 E CA -0.723 55.648 56.400 -0.048 0.000 0.800 113 E CB 1.916 31.608 29.700 -0.013 0.000 1.276 113 E HN 0.433 nan 8.360 nan 0.000 0.452 114 E N 0.542 120.724 120.200 -0.030 0.000 2.301 114 E HA 0.718 5.068 4.350 -0.000 0.000 0.275 114 E C -1.072 175.515 176.600 -0.023 0.000 1.030 114 E CA -0.727 55.653 56.400 -0.033 0.000 0.852 114 E CB 1.561 31.242 29.700 -0.033 0.000 1.060 114 E HN 0.412 nan 8.360 nan 0.000 0.401 115 A N 3.363 126.158 122.820 -0.042 0.000 2.577 115 A HA 0.354 4.674 4.320 -0.000 0.000 0.297 115 A C -1.426 176.103 177.584 -0.093 0.000 1.060 115 A CA -0.840 51.178 52.037 -0.032 0.000 0.697 115 A CB 1.527 20.534 19.000 0.012 0.000 1.281 115 A HN 0.529 nan 8.150 nan 0.000 0.402 116 N N 1.536 120.205 118.700 -0.052 0.000 2.372 116 N HA 0.247 4.987 4.740 -0.000 0.000 0.291 116 N C 0.539 176.086 175.510 0.060 0.000 1.024 116 N CA -0.542 52.462 53.050 -0.077 0.000 0.873 116 N CB 0.836 39.310 38.487 -0.022 0.000 1.206 116 N HN 0.720 nan 8.380 nan 0.000 0.486 117 W N 2.724 124.067 121.300 0.071 0.000 2.325 117 W HA -0.121 4.539 4.660 -0.000 0.000 0.299 117 W C 1.678 178.240 176.519 0.072 0.000 1.215 117 W CA 0.540 57.938 57.345 0.088 0.000 1.244 117 W CB -0.582 28.953 29.460 0.125 0.000 1.140 117 W HN 0.564 nan 8.180 nan 0.000 0.523 118 L N 0.040 121.434 121.223 0.284 0.000 2.456 118 L HA -0.085 4.255 4.340 -0.000 0.000 0.224 118 L C 1.742 178.686 176.870 0.123 0.000 1.148 118 L CA 1.669 56.615 54.840 0.177 0.000 0.825 118 L CB -0.884 41.254 42.059 0.131 0.000 0.937 118 L HN -0.006 nan 8.230 nan 0.000 0.450 119 T N -5.191 109.434 114.554 0.119 0.000 3.337 119 T HA 0.138 4.488 4.350 -0.000 0.000 0.299 119 T C 1.163 175.919 174.700 0.093 0.000 0.998 119 T CA -0.354 61.797 62.100 0.084 0.000 0.948 119 T CB 0.182 69.084 68.868 0.056 0.000 1.170 119 T HN -0.025 nan 8.240 nan 0.000 0.508 120 L N 3.200 124.503 121.223 0.133 0.000 2.127 120 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 120 L C 2.162 179.098 176.870 0.110 0.000 1.089 120 L CA 2.251 57.176 54.840 0.141 0.000 0.757 120 L CB -0.497 41.688 42.059 0.209 0.000 0.899 120 L HN 0.506 nan 8.230 nan 0.000 0.434 121 D N -1.356 119.097 120.400 0.089 0.000 2.263 121 D HA -0.231 4.409 4.640 -0.000 0.000 0.208 121 D C 1.700 178.037 176.300 0.062 0.000 0.971 121 D CA 1.299 55.341 54.000 0.070 0.000 0.867 121 D CB -0.044 40.785 40.800 0.050 0.000 0.929 121 D HN 0.343 nan 8.370 nan 0.000 0.492 122 K N -0.090 120.346 120.400 0.059 0.000 2.244 122 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 122 K C 1.582 178.213 176.600 0.051 0.000 1.052 122 K CA 0.518 56.834 56.287 0.048 0.000 0.980 122 K CB 0.358 32.882 32.500 0.039 0.000 0.838 122 K HN -0.101 nan 8.250 nan 0.000 0.481 123 D N 0.256 120.691 120.400 0.059 0.000 2.183 123 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 123 D C -0.070 176.271 176.300 0.069 0.000 0.969 123 D CA 0.802 54.835 54.000 0.054 0.000 0.842 123 D CB 0.298 41.129 40.800 0.052 0.000 0.957 123 D HN -0.115 nan 8.370 nan 0.000 0.484 124 V N 1.713 121.684 119.914 0.094 0.000 2.495 124 V HA 0.176 4.296 4.120 -0.000 0.000 0.298 124 V C 0.093 176.263 176.094 0.127 0.000 1.031 124 V CA -0.744 61.633 62.300 0.129 0.000 0.871 124 V CB 2.623 34.553 31.823 0.178 0.000 0.988 124 V HN 0.016 nan 8.190 nan 0.000 0.432 125 L N 4.362 125.656 121.223 0.119 0.000 2.399 125 L HA 0.142 4.482 4.340 -0.000 0.000 0.257 125 L C 1.959 178.873 176.870 0.074 0.000 1.236 125 L CA 0.608 55.496 54.840 0.081 0.000 1.144 125 L CB 0.306 42.395 42.059 0.051 0.000 1.379 125 L HN 1.003 nan 8.230 nan 0.000 0.414 126 S N 2.182 117.944 115.700 0.104 0.000 2.392 126 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 126 S C 1.455 175.972 174.600 -0.139 0.000 1.041 126 S CA 1.366 59.588 58.200 0.036 0.000 1.026 126 S CB 0.041 63.309 63.200 0.114 0.000 0.845 126 S HN 0.907 nan 8.310 nan 0.000 0.465 127 G N 1.259 110.021 108.800 -0.063 0.000 2.556 127 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.283 127 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.283 127 G C 0.239 175.102 174.900 -0.062 0.000 1.177 127 G CA 0.472 45.529 45.100 -0.072 0.000 0.978 127 G HN 0.444 nan 8.290 nan 0.000 0.554 128 D N 2.658 123.013 120.400 -0.075 0.000 2.350 128 D HA 0.391 5.031 4.640 -0.000 0.000 0.216 128 D C 1.423 177.699 176.300 -0.041 0.000 0.968 128 D CA 2.686 56.658 54.000 -0.047 0.000 0.894 128 D CB -0.333 40.443 40.800 -0.040 0.000 0.909 128 D HN 1.787 nan 8.370 nan 0.000 0.520 129 G N -1.086 107.659 108.800 -0.091 0.000 2.497 129 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 129 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 129 G C -0.970 173.850 174.900 -0.133 0.000 1.288 129 G CA -1.064 44.013 45.100 -0.038 0.000 0.899 129 G HN 0.045 nan 8.290 nan 0.000 0.608 130 F N 0.182 120.170 119.950 0.064 0.000 2.432 130 F HA 0.475 5.002 4.527 -0.000 0.000 0.329 130 F C 1.447 177.289 175.800 0.069 0.000 1.076 130 F CA -0.366 57.674 58.000 0.068 0.000 1.018 130 F CB 1.644 40.683 39.000 0.066 0.000 1.201 130 F HN 0.447 nan 8.300 nan 0.000 0.489 131 D N 1.207 121.767 120.400 0.267 0.000 2.144 131 D HA 0.060 4.700 4.640 -0.000 0.000 0.200 131 D C 0.236 176.627 176.300 0.152 0.000 0.978 131 D CA 1.122 55.231 54.000 0.182 0.000 0.833 131 D CB 0.073 40.987 40.800 0.190 0.000 0.961 131 D HN 0.391 nan 8.370 nan 0.000 0.470 132 A N -0.223 122.693 122.820 0.159 0.000 2.520 132 A HA 0.575 4.895 4.320 -0.000 0.000 0.298 132 A C -1.186 176.431 177.584 0.055 0.000 1.051 132 A CA -0.567 51.517 52.037 0.078 0.000 0.690 132 A CB 1.892 20.896 19.000 0.006 0.000 1.281 132 A HN -0.098 nan 8.150 nan 0.000 0.402 133 V N 3.037 122.979 119.914 0.046 0.000 2.604 133 V HA 0.653 4.773 4.120 -0.000 0.000 0.305 133 V C -0.368 175.741 176.094 0.026 0.000 1.043 133 V CA -0.358 61.942 62.300 0.000 0.000 0.888 133 V CB 1.593 33.438 31.823 0.037 0.000 0.995 133 V HN 0.922 nan 8.190 nan 0.000 0.429 134 I N 1.894 122.473 120.570 0.015 0.000 2.608 134 I HA 0.790 4.960 4.170 -0.000 0.000 0.295 134 I C -0.763 175.412 176.117 0.096 0.000 1.049 134 I CA -0.388 60.948 61.300 0.061 0.000 1.063 134 I CB 2.021 40.046 38.000 0.042 0.000 1.248 134 I HN 0.646 nan 8.210 nan 0.000 0.424 135 C N 7.745 127.119 119.300 0.123 0.000 3.123 135 C HA 0.654 5.114 4.460 -0.000 0.000 0.284 135 C C -0.540 174.527 174.990 0.128 0.000 1.076 135 C CA -0.355 58.755 59.018 0.154 0.000 1.416 135 C CB -0.842 26.987 27.740 0.149 0.000 1.841 135 C HN 0.871 nan 8.230 nan 0.000 0.501 136 L N 3.327 124.593 121.223 0.072 0.000 2.299 136 L HA 0.816 5.156 4.340 -0.000 0.000 0.268 136 L C 1.339 178.119 176.870 -0.150 0.000 1.012 136 L CA -0.086 54.713 54.840 -0.068 0.000 0.816 136 L CB 0.856 42.782 42.059 -0.221 0.000 1.355 136 L HN 0.692 nan 8.230 nan 0.000 0.457 137 G N 1.095 109.658 108.800 -0.396 0.000 2.221 137 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.265 137 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.265 137 G C 0.499 175.504 174.900 0.175 0.000 1.041 137 G CA 0.665 45.664 45.100 -0.169 0.000 0.807 137 G HN 0.854 nan 8.290 nan 0.000 0.502 138 N N -1.579 117.267 118.700 0.242 0.000 2.714 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 138 N C 1.380 176.993 175.510 0.172 0.000 1.117 138 N CA 1.850 55.064 53.050 0.274 0.000 0.719 138 N CB -1.276 37.399 38.487 0.313 0.000 1.081 138 N HN 0.613 nan 8.380 nan 0.000 0.557 139 S N -1.170 114.588 115.700 0.097 0.000 2.453 139 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 139 S C 1.217 175.884 174.600 0.112 0.000 1.005 139 S CA 0.691 58.833 58.200 -0.097 0.000 0.949 139 S CB -0.203 63.120 63.200 0.204 0.000 0.774 139 S HN 0.519 nan 8.310 nan 0.000 0.510 140 F N 2.342 122.320 119.950 0.047 0.000 2.407 140 F HA 0.137 4.664 4.527 -0.000 0.000 0.299 140 F C 2.047 177.913 175.800 0.109 0.000 1.097 140 F CA 0.611 58.565 58.000 -0.076 0.000 1.422 140 F CB -0.291 38.554 39.000 -0.258 0.000 1.067 140 F HN 0.178 nan 8.300 nan 0.000 0.539 141 A N -1.040 121.954 122.820 0.290 0.000 2.216 141 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 141 A C 1.690 179.540 177.584 0.444 0.000 1.160 141 A CA 1.155 53.456 52.037 0.440 0.000 0.725 141 A CB -1.332 18.049 19.000 0.636 0.000 0.784 141 A HN 0.669 nan 8.150 nan 0.000 0.472 142 H N -1.868 117.390 119.070 0.312 0.000 2.428 142 H HA 0.048 4.604 4.556 -0.000 0.000 0.296 142 H C 0.308 175.710 175.328 0.123 0.000 1.062 142 H CA 0.088 56.249 56.048 0.188 0.000 1.350 142 H CB 0.108 30.008 29.762 0.230 0.000 1.403 142 H HN 0.404 nan 8.280 nan 0.000 0.533 143 L N 3.959 125.316 121.223 0.224 0.000 2.385 143 L HA 0.170 4.510 4.340 -0.000 0.000 0.281 143 L C -2.235 174.726 176.870 0.151 0.000 1.106 143 L CA -1.979 52.944 54.840 0.138 0.000 0.856 143 L CB 0.489 42.546 42.059 -0.003 0.000 1.186 143 L HN -0.090 nan 8.230 nan 0.000 0.453 144 P HA 0.123 nan 4.420 nan 0.000 0.276 144 P C -1.092 176.262 177.300 0.090 0.000 1.261 144 P CA -0.415 62.772 63.100 0.145 0.000 0.800 144 P CB 0.682 32.416 31.700 0.057 0.000 1.066 145 D N 0.088 120.512 120.400 0.040 0.000 2.767 145 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 145 D C 0.810 177.121 176.300 0.019 0.000 1.187 145 D CA -0.382 53.528 54.000 -0.151 0.000 0.999 145 D CB -1.200 39.600 40.800 -0.001 0.000 1.042 145 D HN 0.091 nan 8.370 nan 0.000 0.510 146 C N 1.217 120.514 119.300 -0.005 0.000 2.422 146 C HA -0.073 4.387 4.460 -0.000 0.000 0.279 146 C C 2.596 177.604 174.990 0.029 0.000 1.305 146 C CA 1.647 60.687 59.018 0.037 0.000 1.757 146 C CB -0.701 27.052 27.740 0.021 0.000 1.962 146 C HN 0.704 nan 8.230 nan 0.000 0.499 147 K N -1.280 119.116 120.400 -0.007 0.000 2.323 147 K HA 0.423 4.743 4.320 -0.000 0.000 0.197 147 K C 1.609 178.203 176.600 -0.010 0.000 1.043 147 K CA 1.850 58.130 56.287 -0.011 0.000 0.997 147 K CB -0.634 31.851 32.500 -0.024 0.000 0.807 147 K HN 0.847 nan 8.250 nan 0.000 0.497 148 G N 0.923 109.720 108.800 -0.004 0.000 2.659 148 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.202 148 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.202 148 G C 0.002 174.897 174.900 -0.008 0.000 1.186 148 G CA 0.251 45.350 45.100 -0.001 0.000 0.783 148 G HN 0.819 nan 8.290 nan 0.000 0.521 149 D N 1.449 121.833 120.400 -0.026 0.000 2.368 149 D HA 0.391 5.031 4.640 -0.000 0.000 0.240 149 D C 0.717 176.969 176.300 -0.080 0.000 1.169 149 D CA -0.081 53.901 54.000 -0.030 0.000 0.906 149 D CB 0.346 41.130 40.800 -0.026 0.000 1.187 149 D HN 0.458 nan 8.370 nan 0.000 0.435 150 Q N -0.082 119.670 119.800 -0.080 0.000 2.247 150 Q HA 0.021 4.361 4.340 -0.000 0.000 0.234 150 Q C 1.339 177.244 176.000 -0.158 0.000 0.899 150 Q CA -0.179 55.500 55.803 -0.208 0.000 0.951 150 Q CB -0.048 28.642 28.738 -0.080 0.000 1.057 150 Q HN 0.614 nan 8.270 nan 0.000 0.444 151 S N 0.093 115.729 115.700 -0.107 0.000 2.374 151 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 151 S C 1.462 176.043 174.600 -0.033 0.000 1.037 151 S CA 1.522 59.691 58.200 -0.053 0.000 1.024 151 S CB -0.021 63.156 63.200 -0.037 0.000 0.861 151 S HN 0.502 nan 8.310 nan 0.000 0.456 152 E N 0.251 120.408 120.200 -0.073 0.000 2.208 152 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 152 E C 1.992 178.662 176.600 0.117 0.000 0.988 152 E CA 1.133 57.535 56.400 0.004 0.000 0.828 152 E CB -0.270 29.422 29.700 -0.013 0.000 0.763 152 E HN 0.788 nan 8.360 nan 0.000 0.478 153 H N 0.208 119.283 119.070 0.008 0.000 2.326 153 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 153 H C 2.235 177.623 175.328 0.100 0.000 1.081 153 H CA 0.626 56.731 56.048 0.096 0.000 1.334 153 H CB 0.130 29.942 29.762 0.082 0.000 1.385 153 H HN -0.053 nan 8.280 nan 0.000 0.504 154 R N 0.379 120.971 120.500 0.152 0.000 2.120 154 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 154 R C 2.141 178.453 176.300 0.020 0.000 1.123 154 R CA 0.902 57.028 56.100 0.043 0.000 0.975 154 R CB -0.071 30.236 30.300 0.010 0.000 0.866 154 R HN 0.193 nan 8.270 nan 0.000 0.446 155 L N -0.203 121.051 121.223 0.050 0.000 2.068 155 L HA 0.090 4.430 4.340 -0.000 0.000 0.204 155 L C 2.120 179.029 176.870 0.065 0.000 1.076 155 L CA 1.793 56.660 54.840 0.044 0.000 0.753 155 L CB -0.563 41.528 42.059 0.053 0.000 0.910 155 L HN 0.076 nan 8.230 nan 0.000 0.439 156 A N -0.157 122.739 122.820 0.128 0.000 1.883 156 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 156 A C 2.250 179.843 177.584 0.015 0.000 1.186 156 A CA 2.255 54.387 52.037 0.158 0.000 0.624 156 A CB -0.989 18.156 19.000 0.242 0.000 0.822 156 A HN 0.506 nan 8.150 nan 0.000 0.444 157 L N -0.789 120.412 121.223 -0.037 0.000 2.027 157 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 157 L C 2.642 179.371 176.870 -0.235 0.000 1.074 157 L CA 1.708 56.400 54.840 -0.248 0.000 0.745 157 L CB -0.453 41.398 42.059 -0.348 0.000 0.898 157 L HN 0.393 nan 8.230 nan 0.000 0.433 158 K N 0.299 120.600 120.400 -0.165 0.000 2.152 158 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 158 K C 1.748 178.259 176.600 -0.149 0.000 1.048 158 K CA 1.555 57.737 56.287 -0.176 0.000 0.933 158 K CB 0.019 32.458 32.500 -0.103 0.000 0.721 158 K HN 0.307 nan 8.250 nan 0.000 0.447 159 N N 0.854 119.510 118.700 -0.072 0.000 2.148 159 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 159 N C 1.902 177.402 175.510 -0.016 0.000 1.031 159 N CA 0.920 53.963 53.050 -0.012 0.000 0.848 159 N CB -0.280 38.248 38.487 0.069 0.000 1.005 159 N HN 0.108 nan 8.380 nan 0.000 0.427 160 I N 1.335 121.882 120.570 -0.039 0.000 2.113 160 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 160 I C 2.201 178.255 176.117 -0.105 0.000 1.064 160 I CA 1.537 62.810 61.300 -0.046 0.000 1.320 160 I CB -0.328 37.593 38.000 -0.131 0.000 1.028 160 I HN 0.106 nan 8.210 nan 0.000 0.406 161 A N 0.045 122.696 122.820 -0.282 0.000 1.940 161 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 161 A C 2.457 179.862 177.584 -0.299 0.000 1.176 161 A CA 2.245 53.953 52.037 -0.548 0.000 0.631 161 A CB -1.054 17.197 19.000 -1.249 0.000 0.814 161 A HN 0.546 nan 8.150 nan 0.000 0.446 162 S N -0.894 114.697 115.700 -0.182 0.000 2.465 162 S HA -0.150 4.320 4.470 -0.000 0.000 0.241 162 S C 1.765 176.383 174.600 0.030 0.000 1.000 162 S CA 1.624 59.786 58.200 -0.063 0.000 0.964 162 S CB -0.479 62.701 63.200 -0.034 0.000 0.763 162 S HN 0.395 nan 8.310 nan 0.000 0.512 163 M N 1.441 121.083 119.600 0.070 0.000 2.419 163 M HA 0.214 4.694 4.480 -0.000 0.000 0.264 163 M C 0.368 176.815 176.300 0.245 0.000 1.082 163 M CA 0.335 55.753 55.300 0.198 0.000 1.119 163 M CB -0.892 31.830 32.600 0.203 0.000 1.398 163 M HN 0.134 nan 8.290 nan 0.000 0.453 164 V N 1.579 121.592 119.914 0.166 0.000 2.488 164 V HA 0.319 4.439 4.120 -0.000 0.000 0.277 164 V C 1.029 177.219 176.094 0.160 0.000 1.046 164 V CA -0.676 61.742 62.300 0.198 0.000 0.986 164 V CB 0.305 32.276 31.823 0.246 0.000 0.989 164 V HN 0.463 nan 8.190 nan 0.000 0.475 165 R N 5.761 126.347 120.500 0.143 0.000 2.734 165 R HA 0.339 4.679 4.340 -0.000 0.000 0.266 165 R C -2.505 173.855 176.300 0.100 0.000 1.044 165 R CA -1.300 54.856 56.100 0.095 0.000 1.128 165 R CB -1.174 29.169 30.300 0.073 0.000 1.010 165 R HN 0.685 nan 8.270 nan 0.000 0.461 166 P HA 0.149 nan 4.420 nan 0.000 0.264 166 P C 0.781 178.122 177.300 0.068 0.000 1.183 166 P CA 1.661 64.807 63.100 0.077 0.000 0.763 166 P CB 0.940 32.674 31.700 0.058 0.000 0.807 167 G N 1.676 110.514 108.800 0.062 0.000 2.153 167 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.252 167 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.252 167 G C 0.546 175.476 174.900 0.049 0.000 0.994 167 G CA -0.064 45.066 45.100 0.051 0.000 0.698 167 G HN 0.893 nan 8.290 nan 0.000 0.521 168 G N -1.561 107.276 108.800 0.061 0.000 2.705 168 G HA2 0.748 4.708 3.960 -0.000 0.000 0.299 168 G HA3 0.748 4.708 3.960 -0.000 0.000 0.299 168 G C -0.981 173.933 174.900 0.025 0.000 1.315 168 G CA -0.960 44.178 45.100 0.063 0.000 1.045 168 G HN 0.519 nan 8.290 nan 0.000 0.517 169 L N -0.288 120.948 121.223 0.021 0.000 2.329 169 L HA 0.591 4.931 4.340 -0.000 0.000 0.279 169 L C -0.749 176.163 176.870 0.070 0.000 1.014 169 L CA -0.906 53.919 54.840 -0.026 0.000 0.814 169 L CB 1.678 43.672 42.059 -0.109 0.000 1.257 169 L HN 0.379 nan 8.230 nan 0.000 0.424 170 L N 5.038 126.323 121.223 0.104 0.000 2.298 170 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 170 L C -1.007 175.945 176.870 0.137 0.000 1.013 170 L CA -0.303 54.637 54.840 0.167 0.000 0.824 170 L CB 1.660 43.923 42.059 0.340 0.000 1.221 170 L HN 0.294 nan 8.230 nan 0.000 0.418 171 V N 7.136 127.130 119.914 0.134 0.000 2.311 171 V HA 0.493 4.613 4.120 -0.000 0.000 0.275 171 V C -0.086 176.130 176.094 0.203 0.000 1.022 171 V CA -0.362 62.053 62.300 0.192 0.000 0.830 171 V CB 1.086 33.031 31.823 0.204 0.000 1.012 171 V HN 0.712 nan 8.190 nan 0.000 0.452 172 I N 4.875 125.587 120.570 0.237 0.000 2.533 172 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 172 I C -1.158 175.107 176.117 0.247 0.000 1.056 172 I CA -0.321 61.103 61.300 0.207 0.000 1.057 172 I CB 2.211 40.306 38.000 0.157 0.000 1.240 172 I HN 0.794 nan 8.210 nan 0.000 0.423 173 D N 5.010 125.507 120.400 0.161 0.000 2.414 173 D HA 0.563 5.203 4.640 -0.000 0.000 0.241 173 D C -1.248 175.082 176.300 0.050 0.000 1.008 173 D CA -0.176 53.889 54.000 0.107 0.000 1.001 173 D CB 1.619 42.502 40.800 0.138 0.000 1.277 173 D HN 0.666 nan 8.370 nan 0.000 0.538 174 H N -2.953 116.117 119.070 0.000 0.000 3.079 174 H HA 0.528 5.084 4.556 -0.000 0.000 0.356 174 H C -0.685 174.591 175.328 -0.087 0.000 1.221 174 H CA -1.103 54.933 56.048 -0.021 0.000 1.185 174 H CB 0.960 30.616 29.762 -0.178 0.000 1.882 174 H HN 0.394 nan 8.280 nan 0.000 0.543 175 R N 0.759 121.134 120.500 -0.209 0.000 2.784 175 R HA 0.037 4.377 4.340 -0.000 0.000 0.266 175 R C 0.085 176.079 176.300 -0.509 0.000 1.044 175 R CA -0.323 55.324 56.100 -0.755 0.000 1.151 175 R CB 0.274 29.942 30.300 -1.053 0.000 1.037 175 R HN 0.733 nan 8.270 nan 0.000 0.478 176 N N 2.732 121.089 118.700 -0.571 0.000 2.543 176 N HA -0.079 4.661 4.740 -0.000 0.000 0.289 176 N C -0.339 175.098 175.510 -0.121 0.000 1.223 176 N CA 0.469 53.378 53.050 -0.235 0.000 1.080 176 N CB 0.001 38.223 38.487 -0.441 0.000 1.450 176 N HN 0.497 nan 8.380 nan 0.000 0.501 177 Y N 0.769 121.178 120.300 0.181 0.000 2.516 177 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 177 Y C 1.361 177.323 175.900 0.103 0.000 1.131 177 Y CA 0.429 58.593 58.100 0.107 0.000 1.281 177 Y CB 0.247 38.764 38.460 0.095 0.000 1.013 177 Y HN 0.431 nan 8.280 nan 0.000 0.554 178 D N -1.327 119.237 120.400 0.273 0.000 2.117 178 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 178 D C 1.753 178.148 176.300 0.158 0.000 0.982 178 D CA 1.307 55.431 54.000 0.207 0.000 0.828 178 D CB -0.543 40.400 40.800 0.239 0.000 0.967 178 D HN 0.305 nan 8.370 nan 0.000 0.464 179 Y N 1.046 121.364 120.300 0.029 0.000 2.133 179 Y HA -0.128 4.422 4.550 -0.000 0.000 0.287 179 Y C 2.038 177.918 175.900 -0.033 0.000 1.134 179 Y CA 1.186 59.266 58.100 -0.034 0.000 1.133 179 Y CB -0.376 38.015 38.460 -0.116 0.000 0.987 179 Y HN -0.093 nan 8.280 nan 0.000 0.502 180 I N -0.165 120.430 120.570 0.042 0.000 2.118 180 I HA -0.404 3.766 4.170 -0.000 0.000 0.241 180 I C 2.292 178.379 176.117 -0.051 0.000 1.070 180 I CA 1.817 63.111 61.300 -0.011 0.000 1.327 180 I CB -0.528 37.519 38.000 0.078 0.000 1.034 180 I HN 0.258 nan 8.210 nan 0.000 0.405 181 L N -0.018 121.210 121.223 0.008 0.000 2.093 181 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 181 L C 2.703 179.529 176.870 -0.074 0.000 1.085 181 L CA 1.588 56.417 54.840 -0.020 0.000 0.755 181 L CB -0.759 41.305 42.059 0.008 0.000 0.904 181 L HN 0.375 nan 8.230 nan 0.000 0.435 182 S N -1.697 113.937 115.700 -0.110 0.000 2.436 182 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 182 S C 1.862 176.332 174.600 -0.217 0.000 1.014 182 S CA 1.291 59.408 58.200 -0.139 0.000 0.950 182 S CB -0.293 62.838 63.200 -0.115 0.000 0.784 182 S HN 0.329 nan 8.310 nan 0.000 0.504 183 T N 0.562 114.911 114.554 -0.341 0.000 2.939 183 T HA 0.393 4.743 4.350 -0.000 0.000 0.254 183 T C 1.600 176.187 174.700 -0.188 0.000 1.041 183 T CA 1.010 62.908 62.100 -0.338 0.000 1.142 183 T CB -0.649 67.892 68.868 -0.545 0.000 0.874 183 T HN 0.894 nan 8.240 nan 0.000 0.452 184 G N 0.123 108.833 108.800 -0.149 0.000 2.175 184 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 184 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 184 G C 0.254 175.106 174.900 -0.081 0.000 0.982 184 G CA -0.000 45.044 45.100 -0.093 0.000 0.641 184 G HN 0.606 nan 8.290 nan 0.000 0.527 185 C N 1.030 120.273 119.300 -0.095 0.000 2.455 185 C HA 0.858 5.318 4.460 -0.000 0.000 0.320 185 C C 0.625 175.585 174.990 -0.050 0.000 1.226 185 C CA 0.168 59.144 59.018 -0.070 0.000 1.569 185 C CB 1.321 29.024 27.740 -0.062 0.000 2.200 185 C HN 1.210 nan 8.230 nan 0.000 0.491 186 A N 5.074 127.863 122.820 -0.052 0.000 2.316 186 A HA 0.684 5.004 4.320 -0.000 0.000 0.324 186 A C -2.631 174.918 177.584 -0.059 0.000 1.375 186 A CA -1.035 50.967 52.037 -0.059 0.000 0.882 186 A CB -0.012 18.942 19.000 -0.076 0.000 1.152 186 A HN 0.697 nan 8.150 nan 0.000 0.512 187 P HA 0.265 nan 4.420 nan 0.000 0.268 187 P C -2.534 174.765 177.300 -0.003 0.000 1.205 187 P CA -0.735 62.356 63.100 -0.016 0.000 0.771 187 P CB 0.150 31.846 31.700 -0.006 0.000 0.858 188 P HA 0.173 nan 4.420 nan 0.000 0.281 188 P C 0.289 177.643 177.300 0.090 0.000 1.249 188 P CA -0.059 63.090 63.100 0.081 0.000 0.810 188 P CB 0.604 32.353 31.700 0.081 0.000 1.008 189 G N 1.731 110.615 108.800 0.140 0.000 2.314 189 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 189 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 189 G C 0.531 175.481 174.900 0.082 0.000 1.059 189 G CA 0.483 45.655 45.100 0.120 0.000 0.982 189 G HN 0.622 nan 8.290 nan 0.000 0.505 190 K N -0.489 119.965 120.400 0.090 0.000 2.402 190 K HA 0.133 4.452 4.320 -0.000 0.000 0.204 190 K C 1.101 177.771 176.600 0.117 0.000 1.056 190 K CA -0.361 55.959 56.287 0.056 0.000 1.069 190 K CB 0.139 32.639 32.500 -0.000 0.000 0.888 190 K HN 0.339 nan 8.250 nan 0.000 0.546 191 N N 1.568 120.365 118.700 0.162 0.000 2.301 191 N HA -0.134 4.606 4.740 -0.000 0.000 0.267 191 N C 0.500 175.942 175.510 -0.113 0.000 1.304 191 N CA 0.438 53.553 53.050 0.108 0.000 0.851 191 N CB 0.534 39.124 38.487 0.172 0.000 1.070 191 N HN 0.083 nan 8.380 nan 0.000 0.483 192 I N 4.595 124.870 120.570 -0.491 0.000 3.783 192 I HA 0.032 4.202 4.170 -0.000 0.000 0.310 192 I C 0.582 176.270 176.117 -0.714 0.000 1.274 192 I CA 0.434 61.308 61.300 -0.709 0.000 1.294 192 I CB -0.046 37.245 38.000 -1.183 0.000 1.051 192 I HN 0.557 nan 8.210 nan 0.000 0.435 193 Y N -1.345 118.708 120.300 -0.412 0.000 2.422 193 Y HA 0.215 4.765 4.550 -0.000 0.000 0.291 193 Y C 0.025 175.600 175.900 -0.543 0.000 1.144 193 Y CA 0.116 57.871 58.100 -0.574 0.000 1.208 193 Y CB -0.075 37.904 38.460 -0.802 0.000 1.195 193 Y HN -0.136 nan 8.280 nan 0.000 0.535 194 Y N 0.391 120.761 120.300 0.116 0.000 2.327 194 Y HA 0.515 5.065 4.550 -0.000 0.000 0.325 194 Y C 0.196 176.124 175.900 0.047 0.000 0.999 194 Y CA -1.771 56.384 58.100 0.092 0.000 1.195 194 Y CB 0.556 39.055 38.460 0.065 0.000 1.132 194 Y HN -0.144 nan 8.280 nan 0.000 0.455 195 K N 1.657 122.141 120.400 0.140 0.000 2.412 195 K HA 0.441 4.761 4.320 -0.000 0.000 0.284 195 K C 0.437 177.101 176.600 0.107 0.000 1.046 195 K CA -0.036 56.311 56.287 0.099 0.000 0.999 195 K CB -0.405 32.135 32.500 0.067 0.000 0.941 195 K HN 0.748 nan 8.250 nan 0.000 0.474 196 S N 0.671 116.429 115.700 0.098 0.000 2.601 196 S HA 0.381 4.851 4.470 -0.000 0.000 0.271 196 S C -0.254 174.389 174.600 0.072 0.000 1.305 196 S CA -0.285 57.964 58.200 0.082 0.000 1.022 196 S CB 1.322 64.582 63.200 0.099 0.000 0.940 196 S HN 0.594 nan 8.310 nan 0.000 0.525 197 D N 0.621 121.055 120.400 0.056 0.000 2.538 197 D HA 0.350 4.990 4.640 -0.000 0.000 0.231 197 D C -0.656 175.679 176.300 0.058 0.000 1.229 197 D CA -0.085 53.946 54.000 0.052 0.000 0.828 197 D CB 0.171 40.993 40.800 0.037 0.000 1.035 197 D HN 0.399 nan 8.370 nan 0.000 0.495 198 L N 0.355 121.627 121.223 0.081 0.000 2.334 198 L HA 0.411 4.751 4.340 -0.000 0.000 0.276 198 L C 0.359 177.305 176.870 0.127 0.000 1.014 198 L CA -0.623 54.279 54.840 0.104 0.000 0.815 198 L CB 1.902 44.038 42.059 0.129 0.000 1.268 198 L HN -0.169 nan 8.230 nan 0.000 0.428 199 T N 1.496 116.127 114.554 0.129 0.000 4.058 199 T HA 0.102 4.452 4.350 -0.000 0.000 0.252 199 T C 0.175 174.979 174.700 0.173 0.000 1.264 199 T CA -0.646 61.538 62.100 0.139 0.000 1.094 199 T CB -0.991 67.954 68.868 0.127 0.000 1.316 199 T HN 0.442 nan 8.240 nan 0.000 0.872 200 K N 1.151 121.670 120.400 0.198 0.000 2.600 200 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 200 K C -0.213 176.484 176.600 0.162 0.000 0.971 200 K CA -0.027 56.398 56.287 0.230 0.000 1.053 200 K CB 0.428 33.120 32.500 0.319 0.000 0.856 200 K HN 0.098 nan 8.250 nan 0.000 0.495 201 D N 1.919 122.392 120.400 0.122 0.000 2.646 201 D HA 0.439 5.079 4.640 -0.000 0.000 0.245 201 D C -1.065 175.220 176.300 -0.025 0.000 1.099 201 D CA -0.587 53.436 54.000 0.039 0.000 0.849 201 D CB 1.043 41.844 40.800 0.002 0.000 1.448 201 D HN 0.548 nan 8.370 nan 0.000 0.489 202 I N 1.906 122.433 120.570 -0.073 0.000 2.498 202 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 202 I C -0.157 175.861 176.117 -0.165 0.000 1.032 202 I CA -0.535 60.656 61.300 -0.181 0.000 1.073 202 I CB 2.398 40.272 38.000 -0.211 0.000 1.251 202 I HN 0.122 nan 8.210 nan 0.000 0.426 203 T N 3.761 118.194 114.554 -0.201 0.000 2.779 203 T HA 0.333 4.683 4.350 -0.000 0.000 0.280 203 T C -0.179 174.425 174.700 -0.160 0.000 0.987 203 T CA -0.351 61.659 62.100 -0.150 0.000 0.966 203 T CB 1.203 69.995 68.868 -0.127 0.000 0.933 203 T HN 0.455 nan 8.240 nan 0.000 0.442 204 T N 3.559 118.043 114.554 -0.117 0.000 2.744 204 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 204 T C -0.076 174.583 174.700 -0.069 0.000 0.957 204 T CA -0.696 61.348 62.100 -0.093 0.000 1.002 204 T CB 0.587 69.411 68.868 -0.074 0.000 0.919 204 T HN 0.514 nan 8.240 nan 0.000 0.468 205 S N 2.470 118.136 115.700 -0.058 0.000 2.449 205 S HA 0.587 5.057 4.470 -0.000 0.000 0.310 205 S C -0.147 174.431 174.600 -0.037 0.000 1.096 205 S CA -0.889 57.283 58.200 -0.047 0.000 1.095 205 S CB 1.386 64.557 63.200 -0.048 0.000 1.007 205 S HN 0.473 nan 8.310 nan 0.000 0.474 206 V N 3.706 123.596 119.914 -0.039 0.000 2.435 206 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 206 V C -0.422 175.650 176.094 -0.038 0.000 1.030 206 V CA -0.772 61.503 62.300 -0.043 0.000 0.881 206 V CB 1.342 33.139 31.823 -0.044 0.000 0.983 206 V HN 0.776 nan 8.190 nan 0.000 0.445 207 L N 4.706 125.907 121.223 -0.037 0.000 2.272 207 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 207 L C 0.168 177.036 176.870 -0.004 0.000 1.032 207 L CA 0.614 55.447 54.840 -0.011 0.000 0.810 207 L CB 1.660 43.728 42.059 0.015 0.000 1.205 207 L HN 0.711 nan 8.230 nan 0.000 0.422 208 T N 4.976 119.524 114.554 -0.010 0.000 2.821 208 T HA 0.486 4.836 4.350 -0.000 0.000 0.307 208 T C -0.583 174.104 174.700 -0.022 0.000 1.034 208 T CA -0.299 61.792 62.100 -0.015 0.000 0.953 208 T CB 0.825 69.678 68.868 -0.025 0.000 0.968 208 T HN 0.316 nan 8.240 nan 0.000 0.462 209 V N 5.011 124.904 119.914 -0.035 0.000 2.427 209 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 209 V C 0.718 176.772 176.094 -0.066 0.000 1.034 209 V CA -1.034 61.221 62.300 -0.076 0.000 0.893 209 V CB 1.044 32.765 31.823 -0.170 0.000 0.982 209 V HN 0.914 nan 8.190 nan 0.000 0.452 210 N N 4.776 123.443 118.700 -0.054 0.000 2.698 210 N HA -0.261 4.479 4.740 -0.000 0.000 0.258 210 N C 1.009 176.500 175.510 -0.031 0.000 0.978 210 N CA 1.316 54.341 53.050 -0.041 0.000 0.777 210 N CB -1.022 37.438 38.487 -0.045 0.000 0.907 210 N HN 1.061 nan 8.380 nan 0.000 0.543 211 N N -1.912 116.771 118.700 -0.027 0.000 2.936 211 N HA -0.271 4.469 4.740 -0.000 0.000 0.236 211 N C -0.253 175.247 175.510 -0.017 0.000 0.930 211 N CA 1.456 54.494 53.050 -0.020 0.000 0.966 211 N CB -0.334 38.144 38.487 -0.015 0.000 1.090 211 N HN 0.532 nan 8.380 nan 0.000 0.592 212 K N 1.376 121.765 120.400 -0.019 0.000 2.234 212 K HA 0.540 4.860 4.320 -0.000 0.000 0.277 212 K C -0.000 176.589 176.600 -0.017 0.000 1.038 212 K CA 0.142 56.423 56.287 -0.009 0.000 0.888 212 K CB 0.974 33.477 32.500 0.006 0.000 1.091 212 K HN 0.249 nan 8.250 nan 0.000 0.467 213 A N 3.240 126.035 122.820 -0.042 0.000 2.584 213 A HA -0.073 4.247 4.320 -0.000 0.000 0.239 213 A C 0.224 177.731 177.584 -0.129 0.000 1.043 213 A CA 0.619 52.601 52.037 -0.092 0.000 0.756 213 A CB -0.005 18.916 19.000 -0.131 0.000 0.963 213 A HN 1.042 nan 8.150 nan 0.000 0.511 214 H N 1.044 119.958 119.070 -0.259 0.000 3.436 214 H HA 0.505 5.061 4.556 -0.000 0.000 0.244 214 H C -0.109 175.028 175.328 -0.319 0.000 1.009 214 H CA 0.649 56.527 56.048 -0.282 0.000 1.129 214 H CB 0.347 30.039 29.762 -0.116 0.000 1.473 214 H HN 0.631 nan 8.280 nan 0.000 0.510 215 M N 0.982 120.400 119.600 -0.304 0.000 2.414 215 M HA 0.409 4.889 4.480 -0.000 0.000 0.287 215 M C -1.952 174.247 176.300 -0.167 0.000 1.181 215 M CA -0.891 54.241 55.300 -0.280 0.000 0.933 215 M CB 2.492 34.976 32.600 -0.194 0.000 1.732 215 M HN -0.130 nan 8.290 nan 0.000 0.486 216 V N 2.608 122.455 119.914 -0.112 0.000 2.407 216 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 216 V C -0.559 175.594 176.094 0.098 0.000 1.018 216 V CA -0.330 61.969 62.300 -0.002 0.000 0.842 216 V CB 2.046 33.893 31.823 0.041 0.000 0.996 216 V HN 0.886 nan 8.190 nan 0.000 0.426 217 T N 6.912 121.492 114.554 0.043 0.000 2.779 217 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 217 T C -0.447 174.253 174.700 0.000 0.000 0.987 217 T CA -0.319 61.799 62.100 0.031 0.000 0.966 217 T CB 0.921 69.774 68.868 -0.024 0.000 0.933 217 T HN 0.333 nan 8.240 nan 0.000 0.442 218 L N 3.555 124.779 121.223 0.001 0.000 2.305 218 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 218 L C -0.176 176.495 176.870 -0.330 0.000 1.013 218 L CA -0.838 53.867 54.840 -0.225 0.000 0.819 218 L CB 1.277 43.119 42.059 -0.363 0.000 1.227 218 L HN 0.588 nan 8.230 nan 0.000 0.417 219 D N 3.834 124.035 120.400 -0.331 0.000 2.396 219 D HA 0.226 4.866 4.640 -0.000 0.000 0.225 219 D C -0.753 175.309 176.300 -0.397 0.000 1.121 219 D CA -0.248 53.577 54.000 -0.292 0.000 0.853 219 D CB 1.046 41.745 40.800 -0.168 0.000 1.043 219 D HN 0.263 nan 8.370 nan 0.000 0.500 220 Y N 0.810 120.803 120.300 -0.512 0.000 2.335 220 Y HA 0.144 4.694 4.550 -0.000 0.000 0.331 220 Y C 1.208 176.912 175.900 -0.326 0.000 1.094 220 Y CA -0.163 57.631 58.100 -0.510 0.000 1.253 220 Y CB 1.115 38.993 38.460 -0.969 0.000 1.203 220 Y HN 0.053 nan 8.280 nan 0.000 0.508 221 T N 4.267 118.832 114.554 0.019 0.000 2.963 221 T HA 0.578 4.928 4.350 -0.000 0.000 0.343 221 T C 0.119 174.934 174.700 0.191 0.000 1.146 221 T CA -0.571 61.580 62.100 0.085 0.000 1.016 221 T CB -0.368 68.506 68.868 0.010 0.000 1.046 221 T HN 0.641 nan 8.240 nan 0.000 0.496 222 V N 2.935 123.008 119.914 0.265 0.000 2.973 222 V HA 0.864 4.984 4.120 -0.000 0.000 0.314 222 V C 0.218 176.479 176.094 0.278 0.000 1.066 222 V CA -1.038 61.434 62.300 0.287 0.000 1.021 222 V CB 1.217 33.238 31.823 0.330 0.000 1.076 222 V HN 0.665 nan 8.190 nan 0.000 0.462 223 Q N 1.789 121.715 119.800 0.209 0.000 2.248 223 Q HA 0.650 4.990 4.340 -0.000 0.000 0.263 223 Q C -1.638 174.384 176.000 0.037 0.000 1.007 223 Q CA -0.743 55.126 55.803 0.110 0.000 0.877 223 Q CB 1.756 30.561 28.738 0.112 0.000 1.315 223 Q HN 0.599 nan 8.270 nan 0.000 0.454 224 V N 3.855 123.738 119.914 -0.051 0.000 2.235 224 V HA 0.270 4.390 4.120 -0.000 0.000 0.266 224 V C -2.015 174.048 176.094 -0.051 0.000 1.055 224 V CA -1.389 60.888 62.300 -0.040 0.000 0.844 224 V CB 0.611 32.409 31.823 -0.042 0.000 1.097 224 V HN 0.703 nan 8.190 nan 0.000 0.453 233 P HA 0.506 nan 4.420 nan 0.000 0.278 233 P C 0.676 177.751 177.300 -0.376 0.000 1.270 233 P CA 0.005 62.969 63.100 -0.227 0.000 0.800 233 P CB 0.037 31.614 31.700 -0.205 0.000 1.142 234 G N -0.667 107.955 108.800 -0.296 0.000 2.377 234 G HA2 0.511 4.471 3.960 -0.000 0.000 0.299 234 G HA3 0.511 4.471 3.960 -0.000 0.000 0.299 234 G C -1.136 173.562 174.900 -0.337 0.000 1.150 234 G CA -0.602 44.343 45.100 -0.259 0.000 0.847 234 G HN 0.315 nan 8.290 nan 0.000 0.501 235 F N 1.586 121.568 119.950 0.053 0.000 2.361 235 F HA 0.464 4.991 4.527 -0.000 0.000 0.364 235 F C 0.791 176.634 175.800 0.070 0.000 1.120 235 F CA -0.459 57.578 58.000 0.060 0.000 1.102 235 F CB 1.867 40.895 39.000 0.047 0.000 1.183 235 F HN 0.281 nan 8.300 nan 0.000 0.476 236 S N 3.366 119.229 115.700 0.272 0.000 2.566 236 S HA 0.617 5.087 4.470 -0.000 0.000 0.298 236 S C -0.781 173.961 174.600 0.238 0.000 1.083 236 S CA -0.999 57.332 58.200 0.218 0.000 0.978 236 S CB 1.708 65.022 63.200 0.189 0.000 1.073 236 S HN 0.444 nan 8.310 nan 0.000 0.491 237 K N 1.877 122.403 120.400 0.210 0.000 2.318 237 K HA 0.721 5.041 4.320 -0.000 0.000 0.249 237 K C -1.202 175.567 176.600 0.282 0.000 0.942 237 K CA -0.737 55.655 56.287 0.175 0.000 0.808 237 K CB 1.788 34.335 32.500 0.079 0.000 1.189 237 K HN 0.591 nan 8.250 nan 0.000 0.428 238 F N -1.274 118.752 119.950 0.125 0.000 2.662 238 F HA 0.622 5.149 4.527 -0.000 0.000 0.312 238 F C -1.265 174.619 175.800 0.140 0.000 1.113 238 F CA -1.248 56.816 58.000 0.106 0.000 0.951 238 F CB 1.726 40.802 39.000 0.126 0.000 1.344 238 F HN 0.516 nan 8.300 nan 0.000 0.462 239 R N 2.847 123.444 120.500 0.162 0.000 2.686 239 R HA 0.860 5.200 4.340 -0.000 0.000 0.286 239 R C -2.362 174.019 176.300 0.134 0.000 0.969 239 R CA -0.720 55.409 56.100 0.049 0.000 0.898 239 R CB 2.014 32.308 30.300 -0.011 0.000 1.183 239 R HN 0.996 nan 8.270 nan 0.000 0.456 240 L N 1.957 123.253 121.223 0.121 0.000 2.445 240 L HA 0.485 4.825 4.340 -0.000 0.000 0.262 240 L C -0.904 175.895 176.870 -0.118 0.000 0.974 240 L CA -0.782 54.084 54.840 0.044 0.000 0.822 240 L CB 2.889 45.107 42.059 0.265 0.000 1.339 240 L HN 0.752 nan 8.230 nan 0.000 0.409 241 S N 0.390 115.869 115.700 -0.369 0.000 2.634 241 S HA 0.835 5.305 4.470 -0.000 0.000 0.296 241 S C -1.698 172.554 174.600 -0.580 0.000 1.104 241 S CA -0.591 57.419 58.200 -0.316 0.000 0.920 241 S CB 2.036 65.152 63.200 -0.140 0.000 1.111 241 S HN 0.359 nan 8.310 nan 0.000 0.493 242 Y N -0.173 120.170 120.300 0.071 0.000 2.513 242 Y HA 0.387 4.937 4.550 -0.000 0.000 0.340 242 Y C -1.025 174.825 175.900 -0.083 0.000 1.055 242 Y CA -0.995 57.167 58.100 0.105 0.000 1.020 242 Y CB 0.998 39.584 38.460 0.211 0.000 1.301 242 Y HN 0.727 nan 8.280 nan 0.000 0.453 243 Y N 5.814 126.085 120.300 -0.049 0.000 2.393 243 Y HA 0.338 4.888 4.550 -0.000 0.000 0.338 243 Y C -2.148 173.410 175.900 -0.569 0.000 1.029 243 Y CA -2.458 55.478 58.100 -0.273 0.000 1.239 243 Y CB 1.265 39.584 38.460 -0.236 0.000 1.170 243 Y HN 0.277 nan 8.280 nan 0.000 0.515 244 P HA 0.038 nan 4.420 nan 0.000 0.244 244 P C -1.260 175.816 177.300 -0.373 0.000 1.769 244 P CA 0.141 62.621 63.100 -1.032 0.000 1.102 244 P CB -0.618 30.704 31.700 -0.629 0.000 1.937 245 H N 0.832 119.913 119.070 0.019 0.000 3.082 245 H HA 0.067 4.623 4.556 -0.000 0.000 0.275 245 H C 0.706 176.107 175.328 0.122 0.000 1.032 245 H CA 0.210 56.360 56.048 0.171 0.000 1.477 245 H CB -0.129 29.644 29.762 0.018 0.000 1.520 245 H HN 0.368 nan 8.280 nan 0.000 0.521 246 C N 4.128 123.569 119.300 0.235 0.000 2.652 246 C HA -0.054 4.406 4.460 -0.000 0.000 0.412 246 C C 2.155 177.260 174.990 0.191 0.000 1.294 246 C CA -0.448 58.696 59.018 0.211 0.000 2.127 246 C CB 0.022 27.858 27.740 0.159 0.000 2.691 246 C HN 0.873 nan 8.230 nan 0.000 0.615 247 L N 3.965 125.291 121.223 0.172 0.000 2.042 247 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 247 L C 2.381 179.335 176.870 0.140 0.000 1.076 247 L CA 2.605 57.507 54.840 0.103 0.000 0.749 247 L CB -0.967 40.918 42.059 -0.290 0.000 0.893 247 L HN 0.824 nan 8.230 nan 0.000 0.432 248 A N -1.160 121.724 122.820 0.107 0.000 1.841 248 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 248 A C 2.530 180.172 177.584 0.097 0.000 1.199 248 A CA 2.409 54.505 52.037 0.097 0.000 0.621 248 A CB -1.529 17.519 19.000 0.081 0.000 0.835 248 A HN 0.578 nan 8.150 nan 0.000 0.445 249 S N -1.524 114.247 115.700 0.118 0.000 2.372 249 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 249 S C 1.825 176.485 174.600 0.101 0.000 1.044 249 S CA 2.086 60.359 58.200 0.121 0.000 1.050 249 S CB -0.597 62.712 63.200 0.181 0.000 0.901 249 S HN 0.544 nan 8.310 nan 0.000 0.447 250 F N 1.987 121.937 119.950 0.000 0.000 2.084 250 F HA -0.038 4.489 4.527 -0.000 0.000 0.296 250 F C 2.526 178.212 175.800 -0.190 0.000 1.111 250 F CA 2.133 60.057 58.000 -0.126 0.000 1.224 250 F CB -1.114 37.725 39.000 -0.269 0.000 0.991 250 F HN 0.209 nan 8.300 nan 0.000 0.471 251 T N 0.484 115.053 114.554 0.024 0.000 2.592 251 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 251 T C 1.804 176.361 174.700 -0.238 0.000 1.060 251 T CA 1.859 63.905 62.100 -0.089 0.000 1.167 251 T CB -0.499 68.411 68.868 0.070 0.000 0.863 251 T HN 0.292 nan 8.240 nan 0.000 0.431 252 E N 0.742 120.858 120.200 -0.139 0.000 2.068 252 E HA -0.160 4.190 4.350 -0.000 0.000 0.207 252 E C 2.359 178.845 176.600 -0.190 0.000 1.032 252 E CA 1.238 57.560 56.400 -0.131 0.000 0.839 252 E CB -0.597 29.068 29.700 -0.058 0.000 0.758 252 E HN 0.439 nan 8.360 nan 0.000 0.457 253 L N 0.223 121.294 121.223 -0.253 0.000 1.989 253 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 253 L C 2.702 179.341 176.870 -0.385 0.000 1.071 253 L CA 1.009 55.667 54.840 -0.302 0.000 0.749 253 L CB -0.422 41.420 42.059 -0.361 0.000 0.890 253 L HN 0.046 nan 8.230 nan 0.000 0.431 254 V N -0.371 119.181 119.914 -0.603 0.000 2.427 254 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 254 V C 2.693 178.733 176.094 -0.089 0.000 1.051 254 V CA 1.630 63.656 62.300 -0.456 0.000 1.048 254 V CB -0.326 31.127 31.823 -0.617 0.000 0.666 254 V HN 0.394 nan 8.190 nan 0.000 0.456 255 R N -0.060 120.346 120.500 -0.156 0.000 2.083 255 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 255 R C 2.375 178.687 176.300 0.019 0.000 1.137 255 R CA 1.575 57.630 56.100 -0.074 0.000 0.951 255 R CB -0.729 29.451 30.300 -0.200 0.000 0.851 255 R HN 0.580 nan 8.270 nan 0.000 0.434 256 A N 1.135 123.923 122.820 -0.053 0.000 2.024 256 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 256 A C 2.294 179.860 177.584 -0.031 0.000 1.164 256 A CA 1.650 53.664 52.037 -0.037 0.000 0.643 256 A CB -0.494 18.468 19.000 -0.063 0.000 0.806 256 A HN 0.430 nan 8.150 nan 0.000 0.451 257 A N -1.624 121.157 122.820 -0.065 0.000 2.070 257 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 257 A C 1.640 179.078 177.584 -0.244 0.000 1.159 257 A CA 1.173 53.107 52.037 -0.173 0.000 0.656 257 A CB -0.611 18.218 19.000 -0.284 0.000 0.800 257 A HN 0.507 nan 8.150 nan 0.000 0.453 258 F N -0.933 118.975 119.950 -0.071 0.000 2.727 258 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 258 F C 1.756 177.538 175.800 -0.030 0.000 1.097 258 F CA 0.574 58.551 58.000 -0.039 0.000 1.330 258 F CB 0.201 39.183 39.000 -0.030 0.000 1.084 258 F HN 0.322 nan 8.300 nan 0.000 0.578 259 G N 0.531 109.391 108.800 0.100 0.000 2.221 259 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.265 259 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.265 259 G C 1.278 176.213 174.900 0.059 0.000 1.041 259 G CA 0.180 45.313 45.100 0.054 0.000 0.807 259 G HN 1.087 nan 8.290 nan 0.000 0.502 260 G N -0.527 108.314 108.800 0.068 0.000 2.245 260 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 260 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 260 G C 0.832 175.754 174.900 0.036 0.000 0.985 260 G CA 1.131 46.251 45.100 0.033 0.000 0.625 260 G HN 2.067 nan 8.290 nan 0.000 0.536 261 R N -0.017 120.527 120.500 0.073 0.000 4.792 261 R HA 0.543 4.883 4.340 -0.000 0.000 0.205 261 R C 0.726 177.044 176.300 0.030 0.000 1.875 261 R CA 0.077 56.213 56.100 0.059 0.000 1.588 261 R CB -1.081 29.264 30.300 0.074 0.000 1.401 261 R HN 0.904 nan 8.270 nan 0.000 0.834 262 C N -1.763 117.515 119.300 -0.037 0.000 3.285 262 C HA 0.562 5.022 4.460 -0.000 0.000 0.320 262 C C -1.038 173.894 174.990 -0.096 0.000 1.411 262 C CA -1.046 57.877 59.018 -0.159 0.000 1.429 262 C CB 2.120 29.623 27.740 -0.395 0.000 1.812 262 C HN 0.636 nan 8.230 nan 0.000 0.454 263 Q N 0.553 120.284 119.800 -0.116 0.000 2.333 263 Q HA 0.514 4.854 4.340 -0.000 0.000 0.267 263 Q C -1.603 174.396 176.000 -0.003 0.000 1.012 263 Q CA -0.060 55.725 55.803 -0.029 0.000 0.824 263 Q CB 2.047 30.775 28.738 -0.017 0.000 1.290 263 Q HN 0.908 nan 8.270 nan 0.000 0.449 264 H N 0.208 119.252 119.070 -0.044 0.000 2.840 264 H HA 0.487 5.043 4.556 -0.000 0.000 0.340 264 H C -1.568 173.795 175.328 0.059 0.000 1.004 264 H CA -0.237 55.806 56.048 -0.007 0.000 1.288 264 H CB 1.231 30.986 29.762 -0.012 0.000 1.607 264 H HN 0.513 nan 8.280 nan 0.000 0.522 265 S N 3.947 119.450 115.700 -0.329 0.000 2.526 265 S HA 0.427 4.897 4.470 -0.000 0.000 0.293 265 S C -0.977 173.434 174.600 -0.316 0.000 1.092 265 S CA -0.802 57.274 58.200 -0.207 0.000 0.980 265 S CB 1.837 65.025 63.200 -0.020 0.000 1.048 265 S HN 0.632 nan 8.310 nan 0.000 0.483 266 V N 3.936 123.759 119.914 -0.152 0.000 2.384 266 V HA 0.609 4.729 4.120 -0.000 0.000 0.287 266 V C -0.810 175.280 176.094 -0.006 0.000 1.020 266 V CA -0.677 61.521 62.300 -0.169 0.000 0.850 266 V CB 0.574 32.282 31.823 -0.191 0.000 0.987 266 V HN 0.847 nan 8.190 nan 0.000 0.436 267 L N 5.872 127.066 121.223 -0.048 0.000 2.421 267 L HA 0.613 4.953 4.340 -0.000 0.000 0.263 267 L C 1.495 178.370 176.870 0.008 0.000 1.122 267 L CA 0.275 55.122 54.840 0.012 0.000 0.804 267 L CB 1.413 43.448 42.059 -0.040 0.000 1.150 267 L HN 0.832 nan 8.230 nan 0.000 0.457 268 G N -0.208 108.615 108.800 0.038 0.000 2.832 268 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.187 268 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.187 268 G C 0.501 175.267 174.900 -0.224 0.000 1.817 268 G CA 0.244 45.363 45.100 0.031 0.000 0.896 268 G HN 0.648 nan 8.290 nan 0.000 0.453 269 D N -1.594 118.681 120.400 -0.209 0.000 2.355 269 D HA 0.243 4.883 4.640 -0.000 0.000 0.206 269 D C 0.896 176.690 176.300 -0.843 0.000 1.010 269 D CA 0.307 54.027 54.000 -0.468 0.000 0.875 269 D CB 0.632 41.274 40.800 -0.264 0.000 0.966 269 D HN 0.297 nan 8.370 nan 0.000 0.512 270 F N -0.775 118.949 119.950 -0.376 0.000 3.086 270 F HA 0.121 4.648 4.527 -0.000 0.000 0.411 270 F C 0.035 175.646 175.800 -0.316 0.000 1.033 270 F CA -0.471 57.179 58.000 -0.584 0.000 0.911 270 F CB 1.037 39.709 39.000 -0.546 0.000 1.496 270 F HN -0.411 nan 8.300 nan 0.000 0.527 271 K N 2.631 123.010 120.400 -0.036 0.000 2.174 271 K HA 0.372 4.692 4.320 -0.000 0.000 0.275 271 K C -2.594 174.030 176.600 0.039 0.000 1.015 271 K CA -1.706 54.580 56.287 -0.003 0.000 0.933 271 K CB 0.509 32.962 32.500 -0.078 0.000 1.025 271 K HN -0.265 nan 8.250 nan 0.000 0.463 272 P HA -0.143 nan 4.420 nan 0.000 0.270 272 P C -1.298 176.099 177.300 0.162 0.000 1.221 272 P CA 0.254 63.418 63.100 0.107 0.000 0.788 272 P CB 0.230 31.976 31.700 0.077 0.000 0.904 273 Y N 1.032 121.362 120.300 0.051 0.000 2.338 273 Y HA 0.360 4.910 4.550 -0.000 0.000 0.328 273 Y C -0.387 175.561 175.900 0.079 0.000 0.965 273 Y CA -0.806 57.347 58.100 0.087 0.000 1.208 273 Y CB 1.153 39.704 38.460 0.152 0.000 1.132 273 Y HN 0.127 nan 8.280 nan 0.000 0.469 274 K N 8.736 128.834 120.400 -0.503 0.000 2.264 274 K HA 0.329 4.649 4.320 -0.000 0.000 0.277 274 K C -2.631 173.554 176.600 -0.693 0.000 1.067 274 K CA -1.882 54.144 56.287 -0.434 0.000 0.900 274 K CB 0.794 33.172 32.500 -0.204 0.000 1.124 274 K HN 0.429 nan 8.250 nan 0.000 0.469 275 P HA -0.097 nan 4.420 nan 0.000 0.261 275 P C 0.636 177.841 177.300 -0.158 0.000 1.173 275 P CA 0.839 63.758 63.100 -0.301 0.000 0.760 275 P CB 0.537 32.213 31.700 -0.040 0.000 0.783 276 G N 1.798 110.569 108.800 -0.048 0.000 2.153 276 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 276 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 276 G C 0.216 175.102 174.900 -0.023 0.000 0.994 276 G CA 0.284 45.387 45.100 0.005 0.000 0.698 276 G HN 0.768 nan 8.290 nan 0.000 0.521 277 Q N -0.889 118.860 119.800 -0.084 0.000 2.469 277 Q HA 0.566 4.906 4.340 -0.000 0.000 0.279 277 Q C 1.742 177.767 176.000 0.041 0.000 1.097 277 Q CA 0.496 56.277 55.803 -0.036 0.000 0.951 277 Q CB 0.527 29.222 28.738 -0.071 0.000 1.297 277 Q HN 0.907 nan 8.270 nan 0.000 0.465 278 A N 2.324 125.175 122.820 0.051 0.000 1.851 278 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 278 A C 0.669 178.305 177.584 0.086 0.000 1.195 278 A CA 1.215 53.289 52.037 0.062 0.000 0.622 278 A CB -0.822 18.212 19.000 0.057 0.000 0.831 278 A HN 0.798 nan 8.150 nan 0.000 0.444 279 Y N 0.966 121.259 120.300 -0.011 0.000 2.442 279 Y HA 0.368 4.918 4.550 -0.000 0.000 0.330 279 Y C 0.008 175.896 175.900 -0.019 0.000 1.129 279 Y CA -0.505 57.576 58.100 -0.032 0.000 1.365 279 Y CB 0.749 39.185 38.460 -0.040 0.000 1.233 279 Y HN 0.265 nan 8.280 nan 0.000 0.529 280 V N 6.405 125.912 119.914 -0.677 0.000 2.347 280 V HA 0.559 4.679 4.120 -0.000 0.000 0.280 280 V C -2.622 172.854 176.094 -1.031 0.000 1.021 280 V CA -2.428 59.507 62.300 -0.609 0.000 0.847 280 V CB 0.709 32.270 31.823 -0.436 0.000 0.990 280 V HN 0.688 nan 8.190 nan 0.000 0.444 281 P HA 0.422 nan 4.420 nan 0.000 0.276 281 P C 0.331 177.171 177.300 -0.766 0.000 1.244 281 P CA -0.444 62.235 63.100 -0.702 0.000 0.801 281 P CB 1.318 32.605 31.700 -0.689 0.000 1.006 282 C N -0.387 118.572 119.300 -0.569 0.000 2.519 282 C HA 0.121 4.581 4.460 -0.000 0.000 0.281 282 C C 0.770 175.344 174.990 -0.693 0.000 1.331 282 C CA 0.762 59.460 59.018 -0.534 0.000 1.725 282 C CB -0.962 26.600 27.740 -0.296 0.000 2.079 282 C HN 0.482 nan 8.230 nan 0.000 0.496 283 Y N -1.593 118.315 120.300 -0.654 0.000 2.567 283 Y HA 0.583 5.132 4.550 -0.000 0.000 0.333 283 Y C -0.441 174.984 175.900 -0.792 0.000 1.106 283 Y CA -1.016 56.710 58.100 -0.624 0.000 1.157 283 Y CB 0.632 38.775 38.460 -0.529 0.000 1.277 283 Y HN -0.056 nan 8.280 nan 0.000 0.490 284 F N 2.222 121.880 119.950 -0.487 0.000 2.496 284 F HA 0.495 5.022 4.527 -0.000 0.000 0.341 284 F C -0.691 174.764 175.800 -0.574 0.000 1.134 284 F CA -1.176 56.445 58.000 -0.632 0.000 0.968 284 F CB 0.881 39.374 39.000 -0.845 0.000 1.205 284 F HN 0.166 nan 8.300 nan 0.000 0.436 285 I N 4.404 124.830 120.570 -0.241 0.000 2.331 285 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 285 I C -0.242 175.785 176.117 -0.150 0.000 0.998 285 I CA -0.527 60.699 61.300 -0.123 0.000 1.267 285 I CB 0.867 38.800 38.000 -0.113 0.000 1.386 285 I HN 0.425 nan 8.210 nan 0.000 0.476 286 H N 5.697 124.833 119.070 0.110 0.000 2.504 286 H HA 0.425 4.981 4.556 -0.000 0.000 0.322 286 H C -0.662 174.728 175.328 0.104 0.000 1.055 286 H CA -0.544 55.560 56.048 0.094 0.000 1.231 286 H CB 2.643 32.559 29.762 0.256 0.000 1.417 286 H HN 0.372 nan 8.280 nan 0.000 0.472 287 V N 5.987 125.975 119.914 0.123 0.000 2.555 287 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 287 V C -1.209 174.880 176.094 -0.007 0.000 1.038 287 V CA -0.600 61.761 62.300 0.102 0.000 0.887 287 V CB 1.308 33.217 31.823 0.144 0.000 0.991 287 V HN 0.562 nan 8.190 nan 0.000 0.434 288 L N 6.548 127.750 121.223 -0.035 0.000 2.410 288 L HA 0.660 5.000 4.340 -0.000 0.000 0.270 288 L C -0.244 176.510 176.870 -0.195 0.000 0.983 288 L CA -0.747 53.996 54.840 -0.161 0.000 0.822 288 L CB 2.123 43.979 42.059 -0.338 0.000 1.285 288 L HN 0.456 nan 8.230 nan 0.000 0.409 289 K N 1.999 122.278 120.400 -0.201 0.000 2.130 289 K HA 0.439 4.759 4.320 -0.000 0.000 0.268 289 K C -0.516 175.971 176.600 -0.189 0.000 0.983 289 K CA -0.896 55.301 56.287 -0.150 0.000 0.893 289 K CB 2.332 34.782 32.500 -0.082 0.000 1.066 289 K HN 0.415 nan 8.250 nan 0.000 0.450 290 K N 0.187 120.550 120.400 -0.061 0.000 2.180 290 K HA 0.075 4.395 4.320 -0.000 0.000 0.251 290 K C 0.258 176.866 176.600 0.014 0.000 1.014 290 K CA 0.206 56.505 56.287 0.020 0.000 0.913 290 K CB 0.529 33.114 32.500 0.141 0.000 1.008 290 K HN 0.570 nan 8.250 nan 0.000 0.490 291 T N -0.001 114.572 114.554 0.032 0.000 3.268 291 T HA 0.220 4.570 4.350 -0.000 0.000 0.258 291 T C -0.593 174.128 174.700 0.035 0.000 0.966 291 T CA -0.767 61.348 62.100 0.026 0.000 0.952 291 T CB -0.627 68.251 68.868 0.017 0.000 1.132 291 T HN 0.685 nan 8.240 nan 0.000 0.536 292 D N 0.000 120.425 120.400 0.041 0.000 6.856 292 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 292 D CA 0.000 54.023 54.000 0.038 0.000 0.868 292 D CB 0.000 40.820 40.800 0.033 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683