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 3hb4_1_X DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 R N 1.373 121.866 120.500 -0.011 0.000 2.539 2 R HA 0.493 4.834 4.340 0.003 0.000 0.275 2 R C -0.763 175.542 176.300 0.010 0.000 1.077 2 R CA 0.269 56.351 56.100 -0.029 0.000 1.097 2 R CB 0.484 30.777 30.300 -0.012 0.000 1.018 2 R HN 0.510 nan 8.270 nan 0.000 0.483 3 T N 2.509 117.057 114.554 -0.010 0.000 2.769 3 T HA 0.092 4.444 4.350 0.003 0.000 0.293 3 T C 0.228 175.043 174.700 0.192 0.000 0.931 3 T CA -0.354 61.809 62.100 0.104 0.000 1.139 3 T CB 0.475 69.439 68.868 0.160 0.000 0.881 3 T HN 0.161 nan 8.240 nan 0.000 0.532 4 V N 5.237 125.253 119.914 0.170 0.000 2.488 4 V HA 0.250 4.371 4.120 0.003 0.000 0.277 4 V C 0.230 176.436 176.094 0.188 0.000 1.046 4 V CA -0.420 62.003 62.300 0.205 0.000 0.986 4 V CB 1.046 33.002 31.823 0.222 0.000 0.989 4 V HN 0.674 nan 8.190 nan 0.000 0.475 5 V N 6.781 126.806 119.914 0.186 0.000 2.444 5 V HA 0.462 4.584 4.120 0.003 0.000 0.294 5 V C -0.358 175.804 176.094 0.114 0.000 1.022 5 V CA -0.541 61.818 62.300 0.098 0.000 0.850 5 V CB 1.742 33.580 31.823 0.026 0.000 0.992 5 V HN 0.716 nan 8.190 nan 0.000 0.426 6 L N 6.609 127.843 121.223 0.018 0.000 2.280 6 L HA 0.668 5.009 4.340 0.003 0.000 0.287 6 L C -0.775 176.032 176.870 -0.104 0.000 1.023 6 L CA -0.200 54.625 54.840 -0.025 0.000 0.819 6 L CB 0.894 42.850 42.059 -0.172 0.000 1.212 6 L HN 0.571 nan 8.230 nan 0.000 0.420 7 I N 3.887 124.411 120.570 -0.077 0.000 2.377 7 I HA 0.352 4.523 4.170 0.003 0.000 0.293 7 I C 0.482 176.547 176.117 -0.087 0.000 0.987 7 I CA -0.568 60.669 61.300 -0.104 0.000 1.185 7 I CB 1.939 39.858 38.000 -0.135 0.000 1.341 7 I HN 0.572 nan 8.210 nan 0.000 0.455 8 T N 1.373 115.879 114.554 -0.080 0.000 2.913 8 T HA 0.531 4.882 4.350 0.003 0.000 0.287 8 T C 0.773 175.445 174.700 -0.046 0.000 1.008 8 T CA -0.010 62.059 62.100 -0.050 0.000 1.067 8 T CB 1.482 70.331 68.868 -0.033 0.000 0.996 8 T HN 1.151 nan 8.240 nan 0.000 0.513 9 G N 0.881 109.660 108.800 -0.034 0.000 2.353 9 G HA2 -0.203 3.759 3.960 0.003 0.000 0.294 9 G HA3 -0.203 3.759 3.960 0.003 0.000 0.294 9 G C 0.429 175.291 174.900 -0.063 0.000 1.077 9 G CA -0.189 44.892 45.100 -0.031 0.000 1.098 9 G HN 1.031 nan 8.290 nan 0.000 0.511 10 C N 0.720 119.967 119.300 -0.088 0.000 2.693 10 C HA 0.348 4.810 4.460 0.003 0.000 0.286 10 C C 2.566 177.469 174.990 -0.146 0.000 1.277 10 C CA 0.591 59.529 59.018 -0.134 0.000 1.705 10 C CB -0.928 26.710 27.740 -0.170 0.000 1.879 10 C HN 0.986 nan 8.230 nan 0.000 0.607 11 S N 0.765 116.401 115.700 -0.107 0.000 2.470 11 S HA 0.047 4.518 4.470 0.003 0.000 0.225 11 S C 0.701 175.233 174.600 -0.115 0.000 1.006 11 S CA 0.756 58.893 58.200 -0.104 0.000 0.934 11 S CB -0.112 63.050 63.200 -0.063 0.000 0.778 11 S HN 0.677 nan 8.310 nan 0.000 0.517 12 S N -1.423 114.211 115.700 -0.111 0.000 2.656 12 S HA 0.746 5.218 4.470 0.003 0.000 0.273 12 S C 0.422 174.962 174.600 -0.100 0.000 1.168 12 S CA -0.321 57.806 58.200 -0.121 0.000 0.817 12 S CB 0.816 63.946 63.200 -0.116 0.000 1.146 12 S HN 1.637 nan 8.310 nan 0.000 0.475 13 G N 1.082 109.841 108.800 -0.069 0.000 2.528 13 G HA2 -0.238 3.723 3.960 0.003 0.000 0.262 13 G HA3 -0.238 3.723 3.960 0.003 0.000 0.262 13 G C 0.578 175.558 174.900 0.134 0.000 1.200 13 G CA 0.181 45.267 45.100 -0.024 0.000 0.951 13 G HN 1.252 nan 8.290 nan 0.000 0.566 14 I N 1.726 122.367 120.570 0.119 0.000 2.151 14 I HA -0.104 4.068 4.170 0.003 0.000 0.243 14 I C 3.080 179.137 176.117 -0.100 0.000 1.080 14 I CA 2.344 63.677 61.300 0.055 0.000 1.339 14 I CB -0.662 37.396 38.000 0.096 0.000 1.039 14 I HN 0.695 nan 8.210 nan 0.000 0.409 15 G N 0.611 109.349 108.800 -0.105 0.000 2.421 15 G HA2 -0.247 3.714 3.960 0.003 0.000 0.216 15 G HA3 -0.247 3.714 3.960 0.003 0.000 0.216 15 G C 1.732 176.520 174.900 -0.188 0.000 1.171 15 G CA 0.742 45.737 45.100 -0.175 0.000 0.775 15 G HN 0.345 nan 8.290 nan 0.000 0.543 16 L N -0.335 120.782 121.223 -0.176 0.000 1.989 16 L HA -0.156 4.186 4.340 0.003 0.000 0.211 16 L C 2.812 179.514 176.870 -0.279 0.000 1.071 16 L CA 2.241 56.926 54.840 -0.259 0.000 0.749 16 L CB -0.354 41.517 42.059 -0.315 0.000 0.890 16 L HN 0.343 nan 8.230 nan 0.000 0.431 17 H N -1.236 117.745 119.070 -0.149 0.000 2.389 17 H HA -0.174 4.383 4.556 0.002 0.000 0.299 17 H C 1.817 177.047 175.328 -0.164 0.000 1.081 17 H CA 1.751 57.720 56.048 -0.131 0.000 1.345 17 H CB -0.113 29.595 29.762 -0.089 0.000 1.393 17 H HN 0.287 nan 8.280 nan 0.000 0.520 18 L N 0.589 121.736 121.223 -0.127 0.000 2.017 18 L HA -0.092 4.249 4.340 0.003 0.000 0.208 18 L C 2.390 179.123 176.870 -0.229 0.000 1.073 18 L CA 1.657 56.356 54.840 -0.235 0.000 0.745 18 L CB -0.901 40.886 42.059 -0.453 0.000 0.894 18 L HN 0.259 nan 8.230 nan 0.000 0.432 19 A N -0.577 122.106 122.820 -0.228 0.000 1.873 19 A HA -0.244 4.077 4.320 0.003 0.000 0.218 19 A C 2.287 179.758 177.584 -0.187 0.000 1.193 19 A CA 3.155 55.063 52.037 -0.215 0.000 0.629 19 A CB -1.474 17.387 19.000 -0.232 0.000 0.826 19 A HN 0.545 nan 8.150 nan 0.000 0.447 20 V N -2.377 117.430 119.914 -0.179 0.000 2.591 20 V HA -0.065 4.056 4.120 0.003 0.000 0.249 20 V C 2.353 178.396 176.094 -0.084 0.000 1.053 20 V CA 2.011 64.230 62.300 -0.135 0.000 1.068 20 V CB -1.024 30.713 31.823 -0.143 0.000 0.689 20 V HN 0.473 nan 8.190 nan 0.000 0.462 21 R N 1.273 121.723 120.500 -0.082 0.000 2.113 21 R HA -0.123 4.218 4.340 0.003 0.000 0.244 21 R C 2.008 178.267 176.300 -0.069 0.000 1.142 21 R CA 2.394 58.459 56.100 -0.058 0.000 0.953 21 R CB -1.247 29.015 30.300 -0.063 0.000 0.860 21 R HN 0.604 nan 8.270 nan 0.000 0.438 22 L N -0.231 120.907 121.223 -0.143 0.000 2.072 22 L HA 0.014 4.356 4.340 0.003 0.000 0.205 22 L C 2.286 179.168 176.870 0.021 0.000 1.079 22 L CA 0.868 55.590 54.840 -0.196 0.000 0.752 22 L CB -0.827 40.969 42.059 -0.439 0.000 0.906 22 L HN 0.420 nan 8.230 nan 0.000 0.436 23 A N -0.416 122.394 122.820 -0.018 0.000 2.557 23 A HA -0.500 3.822 4.320 0.003 0.000 0.260 23 A C 1.824 179.438 177.584 0.051 0.000 2.292 23 A CA 3.161 55.203 52.037 0.008 0.000 1.035 23 A CB -1.283 17.698 19.000 -0.032 0.000 0.477 23 A HN 0.524 nan 8.150 nan 0.000 0.426 24 S N -2.373 113.352 115.700 0.042 0.000 1.586 24 S HA -0.278 4.194 4.470 0.003 0.000 0.250 24 S C 0.207 174.842 174.600 0.059 0.000 0.736 24 S CA 1.905 60.129 58.200 0.039 0.000 1.433 24 S CB -2.166 61.039 63.200 0.009 0.000 1.058 24 S HN 1.633 nan 8.310 nan 0.000 0.494 25 D N 4.886 125.349 120.400 0.104 0.000 2.854 25 D HA 0.088 4.729 4.640 0.003 0.000 0.243 25 D C -0.749 175.597 176.300 0.077 0.000 1.243 25 D CA -0.017 54.061 54.000 0.130 0.000 0.883 25 D CB 0.848 41.816 40.800 0.280 0.000 1.145 25 D HN 0.206 nan 8.370 nan 0.000 0.555 26 P HA -0.313 nan 4.420 nan 0.000 0.219 26 P C 1.288 178.598 177.300 0.018 0.000 1.153 26 P CA 1.570 64.688 63.100 0.030 0.000 0.865 26 P CB -0.166 31.550 31.700 0.025 0.000 0.788 27 S N -0.865 114.844 115.700 0.016 0.000 2.469 27 S HA -0.197 4.275 4.470 0.003 0.000 0.238 27 S C 1.157 175.731 174.600 -0.044 0.000 0.998 27 S CA 0.939 59.127 58.200 -0.020 0.000 0.957 27 S CB -1.232 61.944 63.200 -0.042 0.000 0.764 27 S HN 0.280 nan 8.310 nan 0.000 0.514 28 Q N 0.078 119.867 119.800 -0.018 0.000 2.481 28 Q HA -0.168 4.174 4.340 0.003 0.000 0.272 28 Q C 0.916 176.852 176.000 -0.106 0.000 1.157 28 Q CA 0.717 56.505 55.803 -0.026 0.000 0.935 28 Q CB -2.603 26.125 28.738 -0.017 0.000 1.338 28 Q HN 0.724 nan 8.270 nan 0.000 0.494 29 S N -0.909 114.636 115.700 -0.257 0.000 2.489 29 S HA 0.053 4.524 4.470 0.003 0.000 0.228 29 S C 0.237 174.509 174.600 -0.548 0.000 0.995 29 S CA 0.602 58.492 58.200 -0.517 0.000 0.934 29 S CB 0.123 62.790 63.200 -0.888 0.000 0.771 29 S HN 0.358 nan 8.310 nan 0.000 0.522 30 F N 1.822 121.767 119.950 -0.007 0.000 2.467 30 F HA 0.568 5.098 4.527 0.004 0.000 0.336 30 F C 0.005 175.790 175.800 -0.024 0.000 1.123 30 F CA -1.556 56.438 58.000 -0.010 0.000 0.964 30 F CB 1.232 40.221 39.000 -0.018 0.000 1.136 30 F HN -0.244 nan 8.300 nan 0.000 0.447 31 K N 3.246 123.741 120.400 0.159 0.000 2.264 31 K HA 0.579 4.900 4.320 0.003 0.000 0.277 31 K C -1.546 175.053 176.600 -0.002 0.000 1.067 31 K CA -0.285 56.027 56.287 0.042 0.000 0.900 31 K CB 0.681 33.193 32.500 0.020 0.000 1.124 31 K HN 0.438 nan 8.250 nan 0.000 0.469 32 V N 6.152 126.010 119.914 -0.093 0.000 2.370 32 V HA 0.308 4.430 4.120 0.003 0.000 0.279 32 V C -0.756 175.186 176.094 -0.253 0.000 1.029 32 V CA -0.798 61.437 62.300 -0.109 0.000 0.870 32 V CB 0.312 32.076 31.823 -0.099 0.000 0.984 32 V HN 0.576 nan 8.190 nan 0.000 0.451 33 Y N 3.031 123.316 120.300 -0.025 0.000 2.425 33 Y HA 0.594 5.146 4.550 0.003 0.000 0.347 33 Y C 0.697 176.551 175.900 -0.076 0.000 0.976 33 Y CA -0.414 57.669 58.100 -0.029 0.000 1.190 33 Y CB 1.124 39.583 38.460 -0.002 0.000 1.136 33 Y HN 0.702 nan 8.280 nan 0.000 0.517 34 A N 3.081 125.897 122.820 -0.005 0.000 2.260 34 A HA 0.478 4.800 4.320 0.003 0.000 0.312 34 A C 0.330 177.891 177.584 -0.039 0.000 1.321 34 A CA -0.593 51.397 52.037 -0.079 0.000 0.928 34 A CB -0.213 18.662 19.000 -0.208 0.000 1.158 34 A HN 0.691 nan 8.150 nan 0.000 0.542 35 T N 1.115 115.656 114.554 -0.022 0.000 2.909 35 T HA 0.706 5.058 4.350 0.003 0.000 0.286 35 T C -0.419 174.266 174.700 -0.025 0.000 1.002 35 T CA -0.406 61.692 62.100 -0.004 0.000 1.074 35 T CB 0.298 69.173 68.868 0.013 0.000 0.984 35 T HN 0.529 nan 8.240 nan 0.000 0.495 36 L N 2.039 123.257 121.223 -0.008 0.000 2.434 36 L HA 0.601 4.943 4.340 0.003 0.000 0.260 36 L C 1.511 178.386 176.870 0.008 0.000 0.983 36 L CA -1.244 53.588 54.840 -0.012 0.000 0.820 36 L CB 1.719 43.763 42.059 -0.025 0.000 1.361 36 L HN 0.660 nan 8.230 nan 0.000 0.410 37 R N 0.343 120.848 120.500 0.008 0.000 2.080 37 R HA -0.034 4.307 4.340 0.003 0.000 0.236 37 R C -0.494 175.817 176.300 0.018 0.000 1.137 37 R CA 1.493 57.602 56.100 0.016 0.000 0.943 37 R CB 0.206 30.516 30.300 0.016 0.000 0.846 37 R HN 0.747 nan 8.270 nan 0.000 0.431 38 D N 0.430 120.839 120.400 0.015 0.000 2.408 38 D HA 0.117 4.759 4.640 0.003 0.000 0.243 38 D C 0.696 177.011 176.300 0.024 0.000 1.075 38 D CA -0.272 53.740 54.000 0.020 0.000 0.832 38 D CB 2.011 42.821 40.800 0.017 0.000 1.162 38 D HN 0.124 nan 8.370 nan 0.000 0.515 39 L N 1.919 123.164 121.223 0.036 0.000 2.265 39 L HA -0.202 4.140 4.340 0.003 0.000 0.215 39 L C 2.296 179.199 176.870 0.055 0.000 1.117 39 L CA 1.148 56.020 54.840 0.053 0.000 0.782 39 L CB -0.269 41.829 42.059 0.064 0.000 0.914 39 L HN 0.321 nan 8.230 nan 0.000 0.441 40 K N -0.429 119.994 120.400 0.039 0.000 2.442 40 K HA -0.115 4.207 4.320 0.003 0.000 0.198 40 K C 1.494 178.112 176.600 0.030 0.000 1.044 40 K CA 1.547 57.855 56.287 0.035 0.000 0.948 40 K CB -0.562 31.953 32.500 0.025 0.000 0.762 40 K HN 0.298 nan 8.250 nan 0.000 0.472 41 T N -1.685 112.883 114.554 0.022 0.000 3.086 41 T HA -0.008 4.344 4.350 0.003 0.000 0.250 41 T C 1.619 176.318 174.700 -0.001 0.000 1.074 41 T CA -0.054 62.049 62.100 0.006 0.000 0.988 41 T CB 0.084 68.947 68.868 -0.009 0.000 0.988 41 T HN 0.530 nan 8.240 nan 0.000 0.530 42 Q N 0.936 120.754 119.800 0.029 0.000 2.472 42 Q HA 0.187 4.529 4.340 0.003 0.000 0.208 42 Q C 2.151 178.209 176.000 0.096 0.000 0.958 42 Q CA 0.820 56.640 55.803 0.029 0.000 0.932 42 Q CB -0.746 28.066 28.738 0.123 0.000 1.007 42 Q HN 0.476 nan 8.270 nan 0.000 0.508 43 G N 2.021 110.885 108.800 0.106 0.000 2.514 43 G HA2 -0.323 3.638 3.960 0.003 0.000 0.217 43 G HA3 -0.323 3.638 3.960 0.003 0.000 0.217 43 G C 1.499 176.440 174.900 0.069 0.000 1.198 43 G CA 0.954 46.124 45.100 0.117 0.000 0.780 43 G HN 0.346 nan 8.290 nan 0.000 0.565 44 R N -0.570 119.928 120.500 -0.004 0.000 2.103 44 R HA -0.075 4.266 4.340 0.003 0.000 0.242 44 R C 2.548 178.779 176.300 -0.116 0.000 1.142 44 R CA 1.344 57.411 56.100 -0.055 0.000 0.960 44 R CB -0.518 29.733 30.300 -0.082 0.000 0.858 44 R HN 0.383 nan 8.270 nan 0.000 0.439 45 L N -0.328 120.786 121.223 -0.182 0.000 2.042 45 L HA -0.164 4.178 4.340 0.003 0.000 0.210 45 L C 1.522 178.196 176.870 -0.327 0.000 1.076 45 L CA 1.776 56.419 54.840 -0.328 0.000 0.749 45 L CB -0.368 41.406 42.059 -0.476 0.000 0.893 45 L HN 0.221 nan 8.230 nan 0.000 0.432 46 W N 0.002 121.265 121.300 -0.062 0.000 2.476 46 W HA -0.037 4.625 4.660 0.005 0.000 0.281 46 W C 2.480 178.970 176.519 -0.047 0.000 1.230 46 W CA 0.785 58.100 57.345 -0.050 0.000 1.287 46 W CB -0.137 29.300 29.460 -0.038 0.000 1.108 46 W HN 0.289 nan 8.180 nan 0.000 0.567 47 E N 1.184 121.469 120.200 0.143 0.000 1.992 47 E HA -0.298 4.053 4.350 0.003 0.000 0.202 47 E C 2.379 178.997 176.600 0.030 0.000 1.007 47 E CA 1.862 58.303 56.400 0.068 0.000 0.857 47 E CB -0.570 29.147 29.700 0.029 0.000 0.796 47 E HN 0.045 nan 8.360 nan 0.000 0.486 48 A N 1.198 123.999 122.820 -0.031 0.000 2.001 48 A HA -0.333 3.988 4.320 0.003 0.000 0.224 48 A C 2.452 180.011 177.584 -0.042 0.000 1.203 48 A CA 3.068 55.065 52.037 -0.066 0.000 0.667 48 A CB -1.333 17.564 19.000 -0.171 0.000 0.823 48 A HN 0.566 nan 8.150 nan 0.000 0.473 49 A N -0.215 122.589 122.820 -0.028 0.000 1.908 49 A HA -0.178 4.144 4.320 0.003 0.000 0.218 49 A C 2.154 179.777 177.584 0.064 0.000 1.181 49 A CA 2.368 54.417 52.037 0.019 0.000 0.627 49 A CB -0.485 18.563 19.000 0.080 0.000 0.818 49 A HN 0.685 nan 8.150 nan 0.000 0.445 50 R N 0.141 120.692 120.500 0.085 0.000 2.070 50 R HA -0.021 4.320 4.340 0.003 0.000 0.233 50 R C 2.159 178.479 176.300 0.034 0.000 1.137 50 R CA 2.115 58.251 56.100 0.061 0.000 0.945 50 R CB -0.903 29.433 30.300 0.059 0.000 0.845 50 R HN 0.333 nan 8.270 nan 0.000 0.430 51 A N 0.971 123.805 122.820 0.023 0.000 1.903 51 A HA -0.123 4.199 4.320 0.003 0.000 0.219 51 A C 2.051 179.643 177.584 0.014 0.000 1.191 51 A CA 1.805 53.850 52.037 0.015 0.000 0.638 51 A CB -0.681 18.324 19.000 0.009 0.000 0.823 51 A HN 0.405 nan 8.150 nan 0.000 0.451 52 L N -0.751 120.478 121.223 0.011 0.000 2.653 52 L HA 0.314 4.656 4.340 0.003 0.000 0.232 52 L C 1.100 177.980 176.870 0.017 0.000 1.169 52 L CA 0.024 54.871 54.840 0.012 0.000 0.951 52 L CB -0.638 41.424 42.059 0.005 0.000 1.181 52 L HN 0.479 nan 8.230 nan 0.000 0.460 53 A N -0.243 122.590 122.820 0.023 0.000 1.999 53 A HA -0.236 4.085 4.320 0.003 0.000 0.261 53 A C 0.605 178.207 177.584 0.030 0.000 1.316 53 A CA 0.180 52.234 52.037 0.028 0.000 0.752 53 A CB -2.270 16.743 19.000 0.021 0.000 1.166 53 A HN 0.491 nan 8.150 nan 0.000 0.311 54 C N 2.819 122.143 119.300 0.039 0.000 2.653 54 C HA 0.419 4.880 4.460 0.003 0.000 0.421 54 C C -1.070 173.949 174.990 0.048 0.000 1.334 54 C CA -0.617 58.426 59.018 0.041 0.000 1.885 54 C CB -0.131 27.633 27.740 0.040 0.000 2.645 54 C HN 0.733 nan 8.230 nan 0.000 0.601 55 P HA 0.121 nan 4.420 nan 0.000 0.265 55 P C -2.303 175.023 177.300 0.044 0.000 1.193 55 P CA -0.388 62.732 63.100 0.033 0.000 0.765 55 P CB -0.249 31.466 31.700 0.024 0.000 0.823 56 P HA -0.163 nan 4.420 nan 0.000 0.263 56 P C 1.132 178.449 177.300 0.027 0.000 1.145 56 P CA 2.154 65.271 63.100 0.029 0.000 0.755 56 P CB -0.142 31.563 31.700 0.009 0.000 0.746 57 G N 2.537 111.357 108.800 0.034 0.000 2.205 57 G HA2 -0.343 3.619 3.960 0.003 0.000 0.261 57 G HA3 -0.343 3.619 3.960 0.003 0.000 0.261 57 G C 1.336 176.234 174.900 -0.003 0.000 0.980 57 G CA 0.709 45.817 45.100 0.013 0.000 0.632 57 G HN 0.647 nan 8.290 nan 0.000 0.533 58 S N -1.221 114.488 115.700 0.015 0.000 2.406 58 S HA 0.380 4.852 4.470 0.003 0.000 0.228 58 S C 0.835 175.411 174.600 -0.041 0.000 1.020 58 S CA 1.471 59.672 58.200 0.002 0.000 0.965 58 S CB 0.263 63.478 63.200 0.025 0.000 0.798 58 S HN 1.281 nan 8.310 nan 0.000 0.488 59 L N 1.526 122.740 121.223 -0.015 0.000 2.415 59 L HA 0.551 4.893 4.340 0.003 0.000 0.268 59 L C -1.089 175.798 176.870 0.029 0.000 0.984 59 L CA -0.458 54.341 54.840 -0.068 0.000 0.853 59 L CB 1.739 43.730 42.059 -0.112 0.000 1.215 59 L HN 0.129 nan 8.230 nan 0.000 0.419 60 E N 2.260 122.390 120.200 -0.117 0.000 2.156 60 E HA 0.445 4.796 4.350 0.003 0.000 0.279 60 E C -0.510 176.114 176.600 0.040 0.000 0.965 60 E CA -0.463 55.934 56.400 -0.005 0.000 0.789 60 E CB 1.140 30.744 29.700 -0.159 0.000 1.098 60 E HN 0.676 nan 8.360 nan 0.000 0.397 61 T N 1.481 116.132 114.554 0.161 0.000 2.882 61 T HA 0.572 4.923 4.350 0.003 0.000 0.287 61 T C 0.017 174.812 174.700 0.158 0.000 0.992 61 T CA -0.730 61.434 62.100 0.106 0.000 1.076 61 T CB 0.607 69.550 68.868 0.125 0.000 0.961 61 T HN 0.255 nan 8.240 nan 0.000 0.490 62 L N 1.511 122.808 121.223 0.124 0.000 2.388 62 L HA 0.509 4.851 4.340 0.003 0.000 0.264 62 L C 0.113 177.028 176.870 0.075 0.000 0.998 62 L CA -1.143 53.768 54.840 0.118 0.000 0.817 62 L CB 2.356 44.493 42.059 0.130 0.000 1.338 62 L HN 0.671 nan 8.230 nan 0.000 0.414 63 Q N 2.515 122.356 119.800 0.068 0.000 2.261 63 Q HA 0.602 4.944 4.340 0.003 0.000 0.252 63 Q C -1.437 174.590 176.000 0.045 0.000 0.915 63 Q CA -0.317 55.516 55.803 0.050 0.000 0.915 63 Q CB 1.741 30.508 28.738 0.047 0.000 1.204 63 Q HN 0.522 nan 8.270 nan 0.000 0.421 64 L N 3.804 125.049 121.223 0.037 0.000 2.639 64 L HA 0.288 4.629 4.340 0.003 0.000 0.264 64 L C -1.781 175.108 176.870 0.031 0.000 0.948 64 L CA -0.535 54.328 54.840 0.038 0.000 0.912 64 L CB 1.851 43.936 42.059 0.043 0.000 1.294 64 L HN 0.579 nan 8.230 nan 0.000 0.412 65 D N 3.233 123.652 120.400 0.032 0.000 2.373 65 D HA 0.199 4.841 4.640 0.003 0.000 0.227 65 D C 1.042 177.361 176.300 0.032 0.000 1.091 65 D CA -0.361 53.656 54.000 0.029 0.000 0.840 65 D CB 1.900 42.715 40.800 0.026 0.000 1.060 65 D HN 0.358 nan 8.370 nan 0.000 0.502 66 V N 2.690 122.624 119.914 0.032 0.000 3.241 66 V HA -0.028 4.094 4.120 0.003 0.000 0.269 66 V C 1.532 177.645 176.094 0.032 0.000 1.151 66 V CA 0.936 63.257 62.300 0.036 0.000 1.158 66 V CB -0.665 31.178 31.823 0.034 0.000 0.764 66 V HN 0.401 nan 8.190 nan 0.000 0.508 67 R N 0.912 121.429 120.500 0.028 0.000 2.313 67 R HA 0.196 4.538 4.340 0.003 0.000 0.199 67 R C 0.117 176.429 176.300 0.021 0.000 0.958 67 R CA 0.593 56.707 56.100 0.024 0.000 1.047 67 R CB -0.031 30.282 30.300 0.023 0.000 0.955 67 R HN 0.559 nan 8.270 nan 0.000 0.481 68 D N -0.168 120.246 120.400 0.023 0.000 2.402 68 D HA 0.035 4.676 4.640 0.003 0.000 0.252 68 D C 0.724 177.036 176.300 0.020 0.000 1.294 68 D CA -0.353 53.659 54.000 0.019 0.000 0.948 68 D CB 1.297 42.109 40.800 0.019 0.000 1.202 68 D HN -0.031 nan 8.370 nan 0.000 0.561 69 S N 3.365 119.074 115.700 0.015 0.000 2.419 69 S HA -0.188 4.283 4.470 0.003 0.000 0.233 69 S C 1.509 176.110 174.600 0.003 0.000 1.016 69 S CA 0.733 58.940 58.200 0.011 0.000 0.974 69 S CB -0.101 63.101 63.200 0.003 0.000 0.786 69 S HN 0.468 nan 8.310 nan 0.000 0.492 70 K N 1.202 121.603 120.400 0.002 0.000 2.097 70 K HA -0.008 4.314 4.320 0.003 0.000 0.205 70 K C 2.560 179.162 176.600 0.005 0.000 1.050 70 K CA 1.259 57.546 56.287 -0.001 0.000 0.938 70 K CB -0.436 32.065 32.500 0.001 0.000 0.718 70 K HN 0.434 nan 8.250 nan 0.000 0.442 71 S N 0.812 116.521 115.700 0.014 0.000 2.382 71 S HA -0.106 4.366 4.470 0.003 0.000 0.228 71 S C 2.048 176.669 174.600 0.034 0.000 1.027 71 S CA 0.956 59.170 58.200 0.024 0.000 0.991 71 S CB -0.180 63.036 63.200 0.027 0.000 0.823 71 S HN 0.078 nan 8.310 nan 0.000 0.469 72 V N 2.260 122.199 119.914 0.041 0.000 2.287 72 V HA -0.160 3.962 4.120 0.003 0.000 0.248 72 V C 2.920 179.032 176.094 0.029 0.000 1.053 72 V CA 1.823 64.166 62.300 0.073 0.000 1.027 72 V CB -1.478 30.395 31.823 0.084 0.000 0.646 72 V HN 0.622 nan 8.190 nan 0.000 0.447 73 A N 0.111 122.917 122.820 -0.023 0.000 1.883 73 A HA -0.152 4.170 4.320 0.003 0.000 0.217 73 A C 2.421 179.977 177.584 -0.046 0.000 1.186 73 A CA 2.253 54.249 52.037 -0.067 0.000 0.624 73 A CB -0.862 18.104 19.000 -0.057 0.000 0.822 73 A HN 0.597 nan 8.150 nan 0.000 0.444 74 A N -0.500 122.311 122.820 -0.015 0.000 1.972 74 A HA 0.215 4.536 4.320 0.003 0.000 0.219 74 A C 2.406 179.995 177.584 0.008 0.000 1.169 74 A CA 1.929 53.964 52.037 -0.003 0.000 0.635 74 A CB -0.762 18.243 19.000 0.009 0.000 0.810 74 A HN 1.019 nan 8.150 nan 0.000 0.446 75 A N -0.550 122.285 122.820 0.026 0.000 1.970 75 A HA -0.028 4.294 4.320 0.003 0.000 0.216 75 A C 2.209 179.810 177.584 0.029 0.000 1.170 75 A CA 1.289 53.351 52.037 0.041 0.000 0.645 75 A CB -0.413 18.633 19.000 0.076 0.000 0.816 75 A HN 0.519 nan 8.150 nan 0.000 0.447 76 R N 0.461 120.977 120.500 0.026 0.000 2.081 76 R HA -0.185 4.156 4.340 0.003 0.000 0.235 76 R C 2.256 178.504 176.300 -0.088 0.000 1.131 76 R CA 1.748 57.817 56.100 -0.052 0.000 0.960 76 R CB -0.344 29.745 30.300 -0.352 0.000 0.856 76 R HN 0.755 nan 8.270 nan 0.000 0.436 77 E N 0.848 121.004 120.200 -0.073 0.000 2.097 77 E HA -0.254 4.098 4.350 0.003 0.000 0.196 77 E C 1.362 177.938 176.600 -0.039 0.000 1.000 77 E CA 1.314 57.682 56.400 -0.053 0.000 0.804 77 E CB -0.272 29.407 29.700 -0.035 0.000 0.740 77 E HN 0.344 nan 8.360 nan 0.000 0.454 78 R N 0.683 121.162 120.500 -0.035 0.000 2.328 78 R HA 0.103 4.445 4.340 0.003 0.000 0.200 78 R C 0.048 176.309 176.300 -0.066 0.000 0.983 78 R CA 0.036 56.129 56.100 -0.011 0.000 1.062 78 R CB 0.294 30.614 30.300 0.033 0.000 0.956 78 R HN 0.034 nan 8.270 nan 0.000 0.479 79 V N 2.413 122.224 119.914 -0.173 0.000 2.267 79 V HA -0.030 4.092 4.120 0.003 0.000 0.254 79 V C 1.666 177.738 176.094 -0.038 0.000 1.144 79 V CA 0.142 62.258 62.300 -0.305 0.000 0.992 79 V CB 0.393 32.003 31.823 -0.355 0.000 1.199 79 V HN 0.403 nan 8.190 nan 0.000 0.493 80 T N 1.532 116.141 114.554 0.090 0.000 2.665 80 T HA -0.270 4.082 4.350 0.003 0.000 0.268 80 T C 1.432 176.180 174.700 0.080 0.000 1.035 80 T CA 1.708 63.865 62.100 0.095 0.000 1.151 80 T CB -0.228 68.714 68.868 0.124 0.000 0.862 80 T HN 0.540 nan 8.240 nan 0.000 0.438 81 E N 1.624 121.892 120.200 0.112 0.000 2.331 81 E HA 0.194 4.545 4.350 0.003 0.000 0.199 81 E C 1.686 178.323 176.600 0.063 0.000 1.008 81 E CA 0.793 57.248 56.400 0.092 0.000 0.843 81 E CB -1.032 28.741 29.700 0.123 0.000 0.761 81 E HN 0.787 nan 8.360 nan 0.000 0.507 82 G N 1.054 109.880 108.800 0.045 0.000 2.198 82 G HA2 -0.379 3.583 3.960 0.003 0.000 0.260 82 G HA3 -0.379 3.583 3.960 0.003 0.000 0.260 82 G C 0.014 174.936 174.900 0.037 0.000 1.025 82 G CA 0.691 45.806 45.100 0.026 0.000 0.769 82 G HN 0.420 nan 8.290 nan 0.000 0.507 83 R N -2.582 117.953 120.500 0.059 0.000 2.692 83 R HA 0.715 5.056 4.340 0.003 0.000 0.269 83 R C -1.570 174.795 176.300 0.108 0.000 1.030 83 R CA -1.063 55.084 56.100 0.079 0.000 0.882 83 R CB 1.388 31.732 30.300 0.074 0.000 1.250 83 R HN 0.377 nan 8.270 nan 0.000 0.465 84 V N 1.797 121.792 119.914 0.135 0.000 2.444 84 V HA 0.227 4.348 4.120 0.003 0.000 0.294 84 V C -0.336 175.822 176.094 0.107 0.000 1.022 84 V CA -0.586 61.789 62.300 0.126 0.000 0.850 84 V CB 1.699 33.601 31.823 0.132 0.000 0.992 84 V HN 0.881 nan 8.190 nan 0.000 0.426 85 D N 2.475 122.938 120.400 0.105 0.000 2.240 85 D HA 0.073 4.715 4.640 0.003 0.000 0.206 85 D C 0.288 176.644 176.300 0.093 0.000 0.963 85 D CA 1.170 55.233 54.000 0.104 0.000 0.863 85 D CB 1.151 42.020 40.800 0.116 0.000 0.973 85 D HN 0.348 nan 8.370 nan 0.000 0.501 86 V N 2.335 122.294 119.914 0.074 0.000 2.419 86 V HA 0.214 4.336 4.120 0.003 0.000 0.287 86 V C -0.612 175.470 176.094 -0.019 0.000 1.017 86 V CA -0.864 61.463 62.300 0.044 0.000 0.844 86 V CB 2.191 34.046 31.823 0.053 0.000 1.011 86 V HN -0.056 nan 8.190 nan 0.000 0.429 87 L N 6.779 127.970 121.223 -0.054 0.000 2.276 87 L HA 0.670 5.012 4.340 0.003 0.000 0.286 87 L C -0.400 176.418 176.870 -0.087 0.000 1.061 87 L CA 0.272 55.019 54.840 -0.155 0.000 0.807 87 L CB 1.486 43.399 42.059 -0.243 0.000 1.177 87 L HN 0.430 nan 8.230 nan 0.000 0.429 88 V N 5.062 124.919 119.914 -0.096 0.000 2.334 88 V HA 0.273 4.394 4.120 0.003 0.000 0.281 88 V C -0.404 175.669 176.094 -0.036 0.000 1.016 88 V CA -0.555 61.731 62.300 -0.023 0.000 0.832 88 V CB 1.080 32.882 31.823 -0.034 0.000 0.999 88 V HN 0.875 nan 8.190 nan 0.000 0.439 89 C N 4.605 123.909 119.300 0.007 0.000 2.200 89 C HA 0.340 4.802 4.460 0.003 0.000 0.328 89 C C 1.430 176.452 174.990 0.053 0.000 1.148 89 C CA -0.346 58.676 59.018 0.007 0.000 1.624 89 C CB -0.911 26.831 27.740 0.004 0.000 2.167 89 C HN 1.026 nan 8.230 nan 0.000 0.484 90 N N 1.404 120.125 118.700 0.036 0.000 2.211 90 N HA 0.149 4.891 4.740 0.003 0.000 0.216 90 N C 0.598 176.142 175.510 0.056 0.000 1.240 90 N CA 0.083 53.170 53.050 0.062 0.000 0.895 90 N CB 0.184 38.678 38.487 0.012 0.000 1.102 90 N HN 0.673 nan 8.380 nan 0.000 0.498 91 A N 0.194 123.033 122.820 0.033 0.000 2.520 91 A HA 0.558 4.880 4.320 0.003 0.000 0.245 91 A C 0.551 178.173 177.584 0.063 0.000 1.072 91 A CA 0.667 52.728 52.037 0.039 0.000 0.761 91 A CB -0.371 18.644 19.000 0.025 0.000 1.004 91 A HN 0.407 nan 8.150 nan 0.000 0.499 92 G N 0.447 109.297 108.800 0.084 0.000 2.720 92 G HA2 0.551 4.513 3.960 0.003 0.000 0.295 92 G HA3 0.551 4.513 3.960 0.003 0.000 0.295 92 G C -1.827 173.152 174.900 0.132 0.000 1.437 92 G CA -0.532 44.636 45.100 0.113 0.000 0.886 92 G HN 0.620 nan 8.290 nan 0.000 0.509 93 L N 0.454 121.767 121.223 0.149 0.000 2.354 93 L HA 0.839 5.180 4.340 0.003 0.000 0.269 93 L C 0.845 177.857 176.870 0.237 0.000 1.005 93 L CA -0.406 54.526 54.840 0.152 0.000 0.819 93 L CB 2.003 44.129 42.059 0.111 0.000 1.311 93 L HN 0.820 nan 8.230 nan 0.000 0.423 94 G N 1.786 110.704 108.800 0.197 0.000 2.462 94 G HA2 0.632 4.594 3.960 0.003 0.000 0.319 94 G HA3 0.632 4.594 3.960 0.003 0.000 0.319 94 G C -1.843 173.150 174.900 0.156 0.000 1.171 94 G CA -0.288 44.925 45.100 0.188 0.000 0.920 94 G HN 0.511 nan 8.290 nan 0.000 0.499 95 L N 0.465 121.778 121.223 0.151 0.000 2.614 95 L HA 0.627 4.969 4.340 0.003 0.000 0.264 95 L C -1.741 175.190 176.870 0.100 0.000 0.940 95 L CA -0.655 54.255 54.840 0.116 0.000 0.903 95 L CB 2.046 44.177 42.059 0.120 0.000 1.306 95 L HN 0.526 nan 8.230 nan 0.000 0.410 96 L N 4.785 126.060 121.223 0.088 0.000 2.410 96 L HA 1.068 5.409 4.340 0.003 0.000 0.270 96 L C -0.273 176.627 176.870 0.050 0.000 0.983 96 L CA 0.654 55.565 54.840 0.118 0.000 0.822 96 L CB 1.761 43.924 42.059 0.174 0.000 1.285 96 L HN 0.820 nan 8.230 nan 0.000 0.409 97 G N 3.603 112.337 108.800 -0.110 0.000 2.352 97 G HA2 0.235 4.196 3.960 0.003 0.000 0.302 97 G HA3 0.235 4.196 3.960 0.003 0.000 0.302 97 G C -3.391 171.379 174.900 -0.218 0.000 1.370 97 G CA -0.876 43.907 45.100 -0.528 0.000 0.918 97 G HN 0.430 nan 8.290 nan 0.000 0.610 98 P HA 0.220 nan 4.420 nan 0.000 0.265 98 P C 1.263 178.555 177.300 -0.015 0.000 1.193 98 P CA -0.435 62.704 63.100 0.065 0.000 0.765 98 P CB 0.971 32.721 31.700 0.083 0.000 0.823 99 L N 4.531 125.734 121.223 -0.034 0.000 1.990 99 L HA -0.240 4.102 4.340 0.003 0.000 0.213 99 L C 2.079 178.941 176.870 -0.013 0.000 1.072 99 L CA 1.975 56.795 54.840 -0.034 0.000 0.755 99 L CB -1.008 41.019 42.059 -0.053 0.000 0.889 99 L HN 0.453 nan 8.230 nan 0.000 0.432 100 E N -0.258 119.942 120.200 -0.001 0.000 2.401 100 E HA -0.176 4.176 4.350 0.003 0.000 0.199 100 E C 1.676 178.287 176.600 0.018 0.000 1.023 100 E CA 1.108 57.515 56.400 0.011 0.000 0.859 100 E CB -0.477 29.235 29.700 0.020 0.000 0.780 100 E HN 0.597 nan 8.360 nan 0.000 0.523 101 A N 1.157 123.987 122.820 0.016 0.000 2.218 101 A HA 0.229 4.550 4.320 0.003 0.000 0.209 101 A C 1.231 178.823 177.584 0.014 0.000 1.168 101 A CA -0.233 51.816 52.037 0.020 0.000 0.804 101 A CB -0.139 18.870 19.000 0.015 0.000 0.834 101 A HN 0.159 nan 8.150 nan 0.000 0.482 102 L N 0.547 121.774 121.223 0.007 0.000 2.305 102 L HA 0.491 4.833 4.340 0.003 0.000 0.281 102 L C 0.937 177.817 176.870 0.017 0.000 1.085 102 L CA -0.665 54.183 54.840 0.013 0.000 0.813 102 L CB 0.969 43.035 42.059 0.011 0.000 1.157 102 L HN 0.240 nan 8.230 nan 0.000 0.436 103 G N 0.901 109.714 108.800 0.022 0.000 2.483 103 G HA2 0.045 4.007 3.960 0.003 0.000 0.248 103 G HA3 0.045 4.007 3.960 0.003 0.000 0.248 103 G C 0.631 175.542 174.900 0.018 0.000 1.248 103 G CA -0.321 44.791 45.100 0.020 0.000 0.838 103 G HN 0.908 nan 8.290 nan 0.000 0.566 104 E N 0.846 121.055 120.200 0.015 0.000 2.153 104 E HA -0.164 4.187 4.350 0.003 0.000 0.194 104 E C 1.306 177.915 176.600 0.015 0.000 0.988 104 E CA 1.493 57.901 56.400 0.013 0.000 0.811 104 E CB 0.093 29.799 29.700 0.010 0.000 0.746 104 E HN 0.579 nan 8.360 nan 0.000 0.466 105 D N 0.209 120.619 120.400 0.017 0.000 2.144 105 D HA -0.121 4.520 4.640 0.003 0.000 0.199 105 D C 1.772 178.086 176.300 0.023 0.000 0.984 105 D CA 1.432 55.443 54.000 0.019 0.000 0.834 105 D CB -0.194 40.617 40.800 0.019 0.000 0.955 105 D HN 0.303 nan 8.370 nan 0.000 0.465 106 A N 0.240 123.076 122.820 0.027 0.000 1.930 106 A HA -0.091 4.230 4.320 0.003 0.000 0.217 106 A C 2.378 179.984 177.584 0.035 0.000 1.175 106 A CA 0.900 52.958 52.037 0.034 0.000 0.627 106 A CB -0.675 18.347 19.000 0.036 0.000 0.815 106 A HN 0.129 nan 8.150 nan 0.000 0.443 107 V N 0.037 119.968 119.914 0.028 0.000 2.261 107 V HA -0.278 3.844 4.120 0.003 0.000 0.246 107 V C 3.086 179.194 176.094 0.023 0.000 1.047 107 V CA 2.038 64.353 62.300 0.025 0.000 1.015 107 V CB -1.326 30.507 31.823 0.015 0.000 0.642 107 V HN 0.608 nan 8.190 nan 0.000 0.446 108 A N -0.409 122.422 122.820 0.019 0.000 1.908 108 A HA -0.245 4.077 4.320 0.003 0.000 0.218 108 A C 2.488 180.086 177.584 0.022 0.000 1.181 108 A CA 2.470 54.517 52.037 0.017 0.000 0.627 108 A CB -0.804 18.204 19.000 0.014 0.000 0.818 108 A HN 0.515 nan 8.150 nan 0.000 0.445 109 S N -0.596 115.120 115.700 0.027 0.000 2.356 109 S HA -0.132 4.340 4.470 0.003 0.000 0.223 109 S C 1.917 176.540 174.600 0.038 0.000 1.032 109 S CA 1.387 59.606 58.200 0.032 0.000 1.005 109 S CB -0.523 62.698 63.200 0.035 0.000 0.867 109 S HN 0.346 nan 8.310 nan 0.000 0.449 110 V N 2.090 122.032 119.914 0.046 0.000 2.287 110 V HA -0.189 3.932 4.120 0.003 0.000 0.248 110 V C 2.197 178.314 176.094 0.037 0.000 1.053 110 V CA 1.655 63.989 62.300 0.058 0.000 1.027 110 V CB -0.675 31.193 31.823 0.075 0.000 0.646 110 V HN 0.404 nan 8.190 nan 0.000 0.447 111 L N -0.267 120.972 121.223 0.026 0.000 2.046 111 L HA -0.191 4.150 4.340 0.003 0.000 0.208 111 L C 2.414 179.293 176.870 0.015 0.000 1.077 111 L CA 1.867 56.716 54.840 0.014 0.000 0.747 111 L CB -0.658 41.406 42.059 0.008 0.000 0.896 111 L HN 0.373 nan 8.230 nan 0.000 0.432 112 D N -0.327 120.084 120.400 0.019 0.000 2.116 112 D HA -0.173 4.469 4.640 0.003 0.000 0.193 112 D C 2.074 178.387 176.300 0.023 0.000 0.998 112 D CA 1.349 55.361 54.000 0.019 0.000 0.836 112 D CB 0.125 40.937 40.800 0.021 0.000 0.951 112 D HN 0.036 nan 8.370 nan 0.000 0.449 113 V N 0.393 120.325 119.914 0.029 0.000 2.379 113 V HA -0.086 4.036 4.120 0.003 0.000 0.243 113 V C 1.944 178.057 176.094 0.031 0.000 1.035 113 V CA 1.420 63.739 62.300 0.033 0.000 1.035 113 V CB -0.447 31.402 31.823 0.042 0.000 0.673 113 V HN 0.171 nan 8.190 nan 0.000 0.457 114 N N -0.115 118.602 118.700 0.029 0.000 2.300 114 N HA -0.048 4.694 4.740 0.003 0.000 0.179 114 N C 1.449 176.962 175.510 0.005 0.000 1.016 114 N CA 1.140 54.202 53.050 0.019 0.000 0.876 114 N CB 0.091 38.579 38.487 0.003 0.000 0.979 114 N HN 0.374 nan 8.380 nan 0.000 0.432 115 V N -0.524 119.393 119.914 0.005 0.000 2.735 115 V HA 0.058 4.179 4.120 0.003 0.000 0.234 115 V C 2.237 178.336 176.094 0.008 0.000 1.121 115 V CA 0.403 62.705 62.300 0.002 0.000 1.160 115 V CB -0.498 31.325 31.823 -0.001 0.000 0.908 115 V HN -0.085 nan 8.190 nan 0.000 0.495 116 V N 1.686 121.606 119.914 0.011 0.000 2.295 116 V HA -0.167 3.955 4.120 0.003 0.000 0.246 116 V C 2.715 178.820 176.094 0.019 0.000 1.049 116 V CA 2.423 64.730 62.300 0.013 0.000 1.024 116 V CB -1.625 30.205 31.823 0.012 0.000 0.648 116 V HN 0.607 nan 8.190 nan 0.000 0.447 117 G N -0.234 108.579 108.800 0.022 0.000 2.442 117 G HA2 -0.253 3.708 3.960 0.003 0.000 0.219 117 G HA3 -0.253 3.708 3.960 0.003 0.000 0.219 117 G C 1.665 176.583 174.900 0.031 0.000 1.141 117 G CA 1.627 46.745 45.100 0.028 0.000 0.763 117 G HN 0.489 nan 8.290 nan 0.000 0.554 118 T N 0.792 115.360 114.554 0.023 0.000 2.746 118 T HA -0.099 4.253 4.350 0.003 0.000 0.267 118 T C 2.539 177.255 174.700 0.026 0.000 1.039 118 T CA 1.107 63.220 62.100 0.021 0.000 1.142 118 T CB -0.262 68.613 68.868 0.012 0.000 0.866 118 T HN 0.071 nan 8.240 nan 0.000 0.444 119 V N 1.849 121.775 119.914 0.020 0.000 2.255 119 V HA -0.254 3.868 4.120 0.003 0.000 0.247 119 V C 2.650 178.763 176.094 0.031 0.000 1.051 119 V CA 1.778 64.089 62.300 0.019 0.000 1.018 119 V CB -0.590 31.239 31.823 0.010 0.000 0.641 119 V HN 0.430 nan 8.190 nan 0.000 0.445 120 R N -0.781 119.740 120.500 0.035 0.000 2.103 120 R HA -0.198 4.144 4.340 0.003 0.000 0.242 120 R C 2.312 178.666 176.300 0.090 0.000 1.142 120 R CA 1.675 57.803 56.100 0.047 0.000 0.960 120 R CB -0.462 29.863 30.300 0.042 0.000 0.858 120 R HN 0.383 nan 8.270 nan 0.000 0.439 121 M N 0.584 120.252 119.600 0.114 0.000 2.080 121 M HA -0.150 4.331 4.480 0.003 0.000 0.260 121 M C 2.383 178.837 176.300 0.256 0.000 1.068 121 M CA 1.630 57.055 55.300 0.209 0.000 1.109 121 M CB -0.906 31.749 32.600 0.091 0.000 1.342 121 M HN 0.173 nan 8.290 nan 0.000 0.405 122 L N -0.461 120.836 121.223 0.125 0.000 2.093 122 L HA -0.225 4.116 4.340 0.003 0.000 0.208 122 L C 2.614 179.529 176.870 0.074 0.000 1.085 122 L CA 1.095 55.992 54.840 0.095 0.000 0.755 122 L CB -0.603 41.478 42.059 0.037 0.000 0.904 122 L HN 0.398 nan 8.230 nan 0.000 0.435 123 Q N -0.228 119.600 119.800 0.047 0.000 2.084 123 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 123 Q C 2.415 178.403 176.000 -0.020 0.000 0.978 123 Q CA 1.652 57.458 55.803 0.006 0.000 0.844 123 Q CB -0.268 28.468 28.738 -0.003 0.000 0.898 123 Q HN 0.559 nan 8.270 nan 0.000 0.426 124 A N -0.433 122.376 122.820 -0.018 0.000 2.014 124 A HA -0.079 4.242 4.320 0.003 0.000 0.218 124 A C 1.426 178.783 177.584 -0.378 0.000 1.163 124 A CA 1.041 52.955 52.037 -0.205 0.000 0.652 124 A CB -0.178 18.667 19.000 -0.258 0.000 0.808 124 A HN 0.316 nan 8.150 nan 0.000 0.449 125 F N -1.514 118.419 119.950 -0.027 0.000 2.680 125 F HA 0.288 4.815 4.527 -0.000 0.000 0.290 125 F C 1.814 177.597 175.800 -0.028 0.000 1.114 125 F CA -0.034 57.950 58.000 -0.026 0.000 1.333 125 F CB 0.024 39.012 39.000 -0.020 0.000 1.091 125 F HN 0.016 nan 8.300 nan 0.000 0.606 126 L N 0.576 121.867 121.223 0.114 0.000 2.056 126 L HA -0.105 4.237 4.340 0.003 0.000 0.207 126 L C -0.497 176.365 176.870 -0.014 0.000 1.078 126 L CA 1.223 56.083 54.840 0.033 0.000 0.749 126 L CB -1.766 40.280 42.059 -0.021 0.000 0.901 126 L HN 0.031 nan 8.230 nan 0.000 0.433 127 P HA -0.250 nan 4.420 nan 0.000 0.217 127 P C 1.028 178.321 177.300 -0.013 0.000 1.162 127 P CA 1.866 64.943 63.100 -0.038 0.000 0.901 127 P CB -0.010 31.662 31.700 -0.047 0.000 0.793 128 D N -1.928 118.468 120.400 -0.008 0.000 2.269 128 D HA -0.091 4.551 4.640 0.003 0.000 0.208 128 D C 1.833 178.156 176.300 0.039 0.000 0.963 128 D CA 0.869 54.876 54.000 0.012 0.000 0.864 128 D CB -0.428 40.372 40.800 0.001 0.000 0.936 128 D HN 0.061 nan 8.370 nan 0.000 0.505 129 M N -0.445 119.183 119.600 0.047 0.000 2.200 129 M HA -0.030 4.452 4.480 0.003 0.000 0.265 129 M C 2.077 178.410 176.300 0.056 0.000 1.066 129 M CA 1.010 56.344 55.300 0.057 0.000 1.127 129 M CB 0.043 32.678 32.600 0.058 0.000 1.379 129 M HN -0.100 nan 8.290 nan 0.000 0.420 130 K N -0.073 120.349 120.400 0.037 0.000 2.097 130 K HA -0.115 4.207 4.320 0.003 0.000 0.205 130 K C 2.103 178.796 176.600 0.155 0.000 1.050 130 K CA 0.962 57.309 56.287 0.099 0.000 0.938 130 K CB -0.134 32.353 32.500 -0.021 0.000 0.718 130 K HN 0.212 nan 8.250 nan 0.000 0.442 131 R N 1.255 121.809 120.500 0.090 0.000 2.073 131 R HA -0.104 4.238 4.340 0.003 0.000 0.234 131 R C 1.992 178.333 176.300 0.068 0.000 1.134 131 R CA 1.493 57.639 56.100 0.076 0.000 0.952 131 R CB -0.005 30.323 30.300 0.046 0.000 0.850 131 R HN 0.062 nan 8.270 nan 0.000 0.433 132 R N -0.790 119.748 120.500 0.063 0.000 2.237 132 R HA -0.019 4.323 4.340 0.003 0.000 0.219 132 R C 1.016 177.354 176.300 0.063 0.000 1.080 132 R CA 0.762 56.897 56.100 0.057 0.000 0.995 132 R CB -0.034 30.300 30.300 0.057 0.000 0.875 132 R HN 0.601 nan 8.270 nan 0.000 0.462 133 G N 1.049 109.898 108.800 0.082 0.000 2.198 133 G HA2 -0.308 3.653 3.960 0.003 0.000 0.260 133 G HA3 -0.308 3.653 3.960 0.003 0.000 0.260 133 G C -0.128 174.813 174.900 0.068 0.000 1.025 133 G CA 0.592 45.740 45.100 0.081 0.000 0.769 133 G HN 0.531 nan 8.290 nan 0.000 0.507 134 S N -1.879 113.863 115.700 0.070 0.000 2.587 134 S HA 0.957 5.429 4.470 0.003 0.000 0.269 134 S C -0.306 174.345 174.600 0.085 0.000 1.154 134 S CA 0.426 58.674 58.200 0.079 0.000 0.824 134 S CB 1.846 65.101 63.200 0.092 0.000 1.118 134 S HN 2.532 nan 8.310 nan 0.000 0.462 135 G N 1.499 110.369 108.800 0.116 0.000 2.397 135 G HA2 0.369 4.330 3.960 0.003 0.000 0.453 135 G HA3 0.369 4.330 3.960 0.003 0.000 0.453 135 G C -1.941 173.047 174.900 0.146 0.000 1.579 135 G CA -1.141 44.026 45.100 0.112 0.000 0.906 135 G HN 0.698 nan 8.290 nan 0.000 0.675 136 R N 0.827 121.406 120.500 0.132 0.000 2.445 136 R HA 0.683 5.024 4.340 0.003 0.000 0.308 136 R C -0.554 175.791 176.300 0.076 0.000 0.961 136 R CA -0.811 55.368 56.100 0.132 0.000 0.862 136 R CB 1.980 32.345 30.300 0.109 0.000 1.144 136 R HN 0.462 nan 8.270 nan 0.000 0.447 137 V N 5.157 125.113 119.914 0.071 0.000 2.384 137 V HA 0.443 4.565 4.120 0.003 0.000 0.287 137 V C 0.049 176.167 176.094 0.039 0.000 1.020 137 V CA -0.737 61.585 62.300 0.037 0.000 0.850 137 V CB 1.603 33.440 31.823 0.023 0.000 0.987 137 V HN 0.509 nan 8.190 nan 0.000 0.436 138 L N 5.456 126.705 121.223 0.043 0.000 2.329 138 L HA 0.760 5.102 4.340 0.003 0.000 0.279 138 L C -0.741 176.175 176.870 0.077 0.000 1.014 138 L CA -0.832 54.039 54.840 0.052 0.000 0.814 138 L CB 2.104 44.231 42.059 0.114 0.000 1.257 138 L HN 0.338 nan 8.230 nan 0.000 0.424 139 V N 0.637 120.565 119.914 0.024 0.000 2.531 139 V HA 0.276 4.398 4.120 0.003 0.000 0.301 139 V C 0.079 176.188 176.094 0.025 0.000 1.034 139 V CA -0.693 61.632 62.300 0.041 0.000 0.865 139 V CB 1.887 33.708 31.823 -0.003 0.000 0.995 139 V HN 0.757 nan 8.190 nan 0.000 0.424 140 T N 4.422 119.063 114.554 0.145 0.000 2.765 140 T HA 0.384 4.736 4.350 0.003 0.000 0.284 140 T C 0.658 175.375 174.700 0.027 0.000 0.946 140 T CA 0.503 62.697 62.100 0.156 0.000 1.185 140 T CB 0.469 69.512 68.868 0.291 0.000 0.887 140 T HN 0.972 nan 8.240 nan 0.000 0.532 141 G N 1.537 110.301 108.800 -0.060 0.000 2.705 141 G HA2 0.688 4.649 3.960 0.003 0.000 0.299 141 G HA3 0.688 4.649 3.960 0.003 0.000 0.299 141 G C -0.788 174.068 174.900 -0.075 0.000 1.315 141 G CA -0.662 44.380 45.100 -0.098 0.000 1.045 141 G HN 0.738 nan 8.290 nan 0.000 0.517 142 S N -2.173 113.468 115.700 -0.097 0.000 2.618 142 S HA 0.369 4.840 4.470 0.003 0.000 0.277 142 S C 0.641 175.181 174.600 -0.101 0.000 1.138 142 S CA -0.450 57.721 58.200 -0.050 0.000 0.844 142 S CB 1.715 64.958 63.200 0.072 0.000 1.127 142 S HN 0.465 nan 8.310 nan 0.000 0.474 143 V N 2.985 122.839 119.914 -0.100 0.000 2.871 143 V HA 0.118 4.240 4.120 0.003 0.000 0.256 143 V C 2.414 178.453 176.094 -0.091 0.000 1.082 143 V CA 2.038 64.264 62.300 -0.123 0.000 1.105 143 V CB -0.803 30.857 31.823 -0.271 0.000 0.713 143 V HN 0.987 nan 8.190 nan 0.000 0.473 144 G N 0.088 108.893 108.800 0.007 0.000 2.559 144 G HA2 -0.070 3.892 3.960 0.003 0.000 0.216 144 G HA3 -0.070 3.892 3.960 0.003 0.000 0.216 144 G C 1.383 176.331 174.900 0.080 0.000 1.126 144 G CA 0.716 45.904 45.100 0.148 0.000 0.778 144 G HN 0.593 nan 8.290 nan 0.000 0.543 145 G N -0.005 108.706 108.800 -0.148 0.000 3.042 145 G HA2 0.234 4.195 3.960 0.003 0.000 0.212 145 G HA3 0.234 4.195 3.960 0.003 0.000 0.212 145 G C 1.317 175.606 174.900 -1.019 0.000 1.166 145 G CA -0.022 44.841 45.100 -0.396 0.000 0.767 145 G HN 0.424 nan 8.290 nan 0.000 0.546 146 L N -0.570 120.237 121.223 -0.693 0.000 2.672 146 L HA 0.490 4.832 4.340 0.003 0.000 0.236 146 L C 0.609 177.217 176.870 -0.437 0.000 1.092 146 L CA 0.082 54.562 54.840 -0.601 0.000 0.887 146 L CB 0.088 42.025 42.059 -0.204 0.000 1.168 146 L HN 0.266 nan 8.230 nan 0.000 0.502 147 M N -1.556 117.948 119.600 -0.160 0.000 2.414 147 M HA 0.617 5.099 4.480 0.003 0.000 0.287 147 M C -0.599 175.908 176.300 0.346 0.000 1.181 147 M CA -0.592 54.729 55.300 0.035 0.000 0.933 147 M CB 1.449 33.968 32.600 -0.134 0.000 1.732 147 M HN -0.121 nan 8.290 nan 0.000 0.486 148 G N 2.777 111.763 108.800 0.310 0.000 2.432 148 G HA2 0.644 4.606 3.960 0.003 0.000 0.257 148 G HA3 0.644 4.606 3.960 0.003 0.000 0.257 148 G C -1.137 173.945 174.900 0.302 0.000 1.238 148 G CA -0.695 44.552 45.100 0.245 0.000 0.838 148 G HN 0.702 nan 8.290 nan 0.000 0.547 149 L N 3.310 124.650 121.223 0.195 0.000 2.365 149 L HA 0.395 4.737 4.340 0.003 0.000 0.273 149 L C -2.005 174.843 176.870 -0.037 0.000 1.000 149 L CA -2.174 52.746 54.840 0.133 0.000 0.819 149 L CB 2.910 45.071 42.059 0.169 0.000 1.284 149 L HN 0.356 nan 8.230 nan 0.000 0.418 150 P HA 0.071 nan 4.420 nan 0.000 0.265 150 P C -0.110 176.959 177.300 -0.384 0.000 1.193 150 P CA 0.215 63.163 63.100 -0.254 0.000 0.765 150 P CB 0.310 31.999 31.700 -0.019 0.000 0.823 151 F N -0.383 119.435 119.950 -0.220 0.000 2.748 151 F HA -0.218 4.311 4.527 0.003 0.000 0.370 151 F C 0.987 176.675 175.800 -0.185 0.000 0.620 151 F CA 0.875 58.728 58.000 -0.244 0.000 1.233 151 F CB -2.281 36.581 39.000 -0.231 0.000 1.708 151 F HN 0.407 nan 8.300 nan 0.000 0.298 152 N N 0.450 119.126 118.700 -0.040 0.000 2.282 152 N HA 0.051 4.793 4.740 0.003 0.000 0.240 152 N C 0.811 176.377 175.510 0.094 0.000 1.182 152 N CA 0.311 53.410 53.050 0.081 0.000 0.874 152 N CB 0.178 38.747 38.487 0.138 0.000 1.126 152 N HN 0.408 nan 8.380 nan 0.000 0.516 153 D N 0.833 121.234 120.400 0.002 0.000 2.133 153 D HA -0.144 4.497 4.640 0.003 0.000 0.192 153 D C 1.815 178.110 176.300 -0.008 0.000 1.001 153 D CA 1.359 55.339 54.000 -0.033 0.000 0.844 153 D CB 0.306 41.062 40.800 -0.072 0.000 0.944 153 D HN 0.085 nan 8.370 nan 0.000 0.447 154 V N 0.303 120.237 119.914 0.035 0.000 2.446 154 V HA -0.199 3.923 4.120 0.003 0.000 0.244 154 V C 2.173 178.317 176.094 0.084 0.000 1.039 154 V CA 0.916 63.242 62.300 0.042 0.000 1.045 154 V CB -0.694 31.156 31.823 0.045 0.000 0.681 154 V HN 0.114 nan 8.190 nan 0.000 0.459 155 Y N 0.682 121.001 120.300 0.032 0.000 2.114 155 Y HA -0.335 4.238 4.550 0.038 0.000 0.282 155 Y C 2.570 178.518 175.900 0.079 0.000 1.165 155 Y CA 2.069 60.204 58.100 0.058 0.000 1.148 155 Y CB -0.694 37.810 38.460 0.072 0.000 0.972 155 Y HN 0.238 nan 8.280 nan 0.000 0.504 156 C N 0.232 119.598 119.300 0.109 0.000 2.446 156 C HA -0.098 4.364 4.460 0.003 0.000 0.277 156 C C 3.063 178.090 174.990 0.062 0.000 1.275 156 C CA 0.998 60.085 59.018 0.115 0.000 1.727 156 C CB -1.795 26.044 27.740 0.166 0.000 2.010 156 C HN 0.764 nan 8.230 nan 0.000 0.486 157 A N 1.337 124.127 122.820 -0.049 0.000 1.884 157 A HA -0.278 4.044 4.320 0.003 0.000 0.219 157 A C 2.339 179.914 177.584 -0.015 0.000 1.197 157 A CA 2.993 54.988 52.037 -0.070 0.000 0.637 157 A CB -1.158 17.801 19.000 -0.068 0.000 0.827 157 A HN 0.717 nan 8.150 nan 0.000 0.450 158 S N -0.612 115.056 115.700 -0.053 0.000 2.356 158 S HA -0.201 4.270 4.470 0.003 0.000 0.223 158 S C 1.985 176.527 174.600 -0.097 0.000 1.032 158 S CA 1.575 59.731 58.200 -0.074 0.000 1.005 158 S CB -0.306 62.841 63.200 -0.089 0.000 0.867 158 S HN 0.441 nan 8.310 nan 0.000 0.449 159 K N 0.937 121.223 120.400 -0.189 0.000 2.026 159 K HA 0.049 4.370 4.320 0.003 0.000 0.208 159 K C 1.771 178.340 176.600 -0.052 0.000 1.048 159 K CA 1.200 57.379 56.287 -0.179 0.000 0.929 159 K CB -1.243 31.040 32.500 -0.362 0.000 0.713 159 K HN 0.485 nan 8.250 nan 0.000 0.439 160 F N 1.483 121.351 119.950 -0.136 0.000 2.115 160 F HA -0.272 4.230 4.527 -0.041 0.000 0.300 160 F C 2.442 178.195 175.800 -0.078 0.000 1.092 160 F CA 1.600 59.545 58.000 -0.092 0.000 1.245 160 F CB -0.769 38.185 39.000 -0.077 0.000 0.995 160 F HN 0.075 nan 8.300 nan 0.000 0.481 161 A N -0.170 122.714 122.820 0.106 0.000 1.930 161 A HA -0.123 4.198 4.320 0.003 0.000 0.217 161 A C 2.269 179.856 177.584 0.004 0.000 1.175 161 A CA 1.278 53.340 52.037 0.042 0.000 0.627 161 A CB -1.010 18.001 19.000 0.018 0.000 0.815 161 A HN 0.393 nan 8.150 nan 0.000 0.443 162 L N -0.435 120.775 121.223 -0.021 0.000 2.079 162 L HA -0.196 4.145 4.340 0.003 0.000 0.210 162 L C 2.646 179.484 176.870 -0.053 0.000 1.081 162 L CA 1.254 56.070 54.840 -0.039 0.000 0.752 162 L CB -0.567 41.458 42.059 -0.057 0.000 0.896 162 L HN 0.405 nan 8.230 nan 0.000 0.433 163 E N 0.156 120.311 120.200 -0.075 0.000 2.051 163 E HA -0.173 4.179 4.350 0.003 0.000 0.192 163 E C 2.159 178.730 176.600 -0.049 0.000 0.991 163 E CA 1.439 57.784 56.400 -0.092 0.000 0.799 163 E CB -0.494 29.116 29.700 -0.150 0.000 0.748 163 E HN 0.517 nan 8.360 nan 0.000 0.449 164 G N 1.769 110.558 108.800 -0.019 0.000 2.421 164 G HA2 -0.250 3.711 3.960 0.003 0.000 0.216 164 G HA3 -0.250 3.711 3.960 0.003 0.000 0.216 164 G C 1.678 176.573 174.900 -0.009 0.000 1.171 164 G CA 0.993 46.092 45.100 -0.003 0.000 0.775 164 G HN 0.255 nan 8.290 nan 0.000 0.543 165 L N 0.614 121.831 121.223 -0.011 0.000 1.989 165 L HA -0.106 4.236 4.340 0.003 0.000 0.211 165 L C 2.715 179.574 176.870 -0.018 0.000 1.071 165 L CA 2.134 56.967 54.840 -0.013 0.000 0.749 165 L CB -0.852 41.200 42.059 -0.011 0.000 0.890 165 L HN 0.267 nan 8.230 nan 0.000 0.431 166 C N -0.600 118.685 119.300 -0.024 0.000 2.475 166 C HA -0.055 4.407 4.460 0.003 0.000 0.279 166 C C 2.641 177.617 174.990 -0.023 0.000 1.322 166 C CA 0.690 59.693 59.018 -0.025 0.000 1.734 166 C CB -0.791 26.929 27.740 -0.034 0.000 2.005 166 C HN 0.691 nan 8.230 nan 0.000 0.495 167 E N 1.339 121.523 120.200 -0.026 0.000 2.077 167 E HA -0.170 4.181 4.350 0.003 0.000 0.193 167 E C 2.101 178.694 176.600 -0.011 0.000 0.989 167 E CA 1.451 57.839 56.400 -0.020 0.000 0.800 167 E CB 0.005 29.691 29.700 -0.024 0.000 0.746 167 E HN 0.550 nan 8.360 nan 0.000 0.452 168 S N 0.605 116.298 115.700 -0.011 0.000 2.356 168 S HA -0.145 4.326 4.470 0.003 0.000 0.223 168 S C 1.941 176.534 174.600 -0.011 0.000 1.032 168 S CA 1.003 59.198 58.200 -0.008 0.000 1.005 168 S CB -0.234 62.961 63.200 -0.008 0.000 0.867 168 S HN 0.255 nan 8.310 nan 0.000 0.449 169 L N 1.142 122.354 121.223 -0.018 0.000 2.017 169 L HA -0.122 4.219 4.340 0.003 0.000 0.208 169 L C 2.809 179.667 176.870 -0.021 0.000 1.073 169 L CA 1.199 56.022 54.840 -0.029 0.000 0.745 169 L CB -0.702 41.337 42.059 -0.034 0.000 0.894 169 L HN 0.324 nan 8.230 nan 0.000 0.432 170 A N -0.299 122.516 122.820 -0.008 0.000 1.940 170 A HA -0.176 4.145 4.320 0.003 0.000 0.219 170 A C 2.316 179.911 177.584 0.019 0.000 1.176 170 A CA 1.947 53.989 52.037 0.007 0.000 0.631 170 A CB -0.897 18.111 19.000 0.012 0.000 0.814 170 A HN 0.226 nan 8.150 nan 0.000 0.446 171 V N -0.337 119.586 119.914 0.015 0.000 2.332 171 V HA -0.248 3.874 4.120 0.003 0.000 0.248 171 V C 2.488 178.609 176.094 0.044 0.000 1.055 171 V CA 2.011 64.326 62.300 0.025 0.000 1.038 171 V CB -0.842 30.992 31.823 0.018 0.000 0.651 171 V HN 0.626 nan 8.190 nan 0.000 0.450 172 L N -0.378 120.866 121.223 0.035 0.000 2.072 172 L HA -0.041 4.301 4.340 0.003 0.000 0.205 172 L C 2.120 179.067 176.870 0.128 0.000 1.079 172 L CA 1.799 56.677 54.840 0.063 0.000 0.752 172 L CB -0.430 41.629 42.059 -0.001 0.000 0.906 172 L HN 0.195 nan 8.230 nan 0.000 0.436 173 L N -1.244 120.005 121.223 0.042 0.000 2.291 173 L HA -0.136 4.206 4.340 0.003 0.000 0.214 173 L C 2.400 179.359 176.870 0.147 0.000 1.120 173 L CA 0.158 55.030 54.840 0.054 0.000 0.799 173 L CB -0.613 41.414 42.059 -0.053 0.000 0.925 173 L HN 0.318 nan 8.230 nan 0.000 0.446 174 L N 1.582 122.867 121.223 0.104 0.000 1.997 174 L HA -0.217 4.125 4.340 0.003 0.000 0.227 174 L C -0.267 176.648 176.870 0.074 0.000 1.087 174 L CA 2.459 57.345 54.840 0.076 0.000 0.797 174 L CB -1.502 40.597 42.059 0.066 0.000 0.902 174 L HN 0.214 nan 8.230 nan 0.000 0.441 175 P HA -0.058 nan 4.420 nan 0.000 0.249 175 P C 1.188 178.428 177.300 -0.100 0.000 1.229 175 P CA 0.832 63.919 63.100 -0.023 0.000 0.788 175 P CB -0.106 31.541 31.700 -0.088 0.000 1.072 176 F N 0.370 120.289 119.950 -0.053 0.000 2.754 176 F HA 0.299 4.830 4.527 0.006 0.000 0.297 176 F C 1.983 177.732 175.800 -0.084 0.000 1.122 176 F CA 1.056 59.023 58.000 -0.055 0.000 1.400 176 F CB -0.513 38.456 39.000 -0.051 0.000 1.117 176 F HN 0.063 nan 8.300 nan 0.000 0.587 177 G N 0.712 109.517 108.800 0.007 0.000 2.155 177 G HA2 -0.269 3.693 3.960 0.003 0.000 0.257 177 G HA3 -0.269 3.693 3.960 0.003 0.000 0.257 177 G C -0.005 174.709 174.900 -0.310 0.000 0.983 177 G CA 0.277 45.296 45.100 -0.134 0.000 0.676 177 G HN 0.163 nan 8.290 nan 0.000 0.528 178 V N 2.455 122.232 119.914 -0.229 0.000 2.407 178 V HA 0.468 4.589 4.120 0.003 0.000 0.278 178 V C 0.201 176.102 176.094 -0.321 0.000 1.037 178 V CA -0.927 61.252 62.300 -0.201 0.000 0.900 178 V CB 1.364 33.148 31.823 -0.064 0.000 0.983 178 V HN 0.345 nan 8.190 nan 0.000 0.459 179 H N 5.364 124.469 119.070 0.058 0.000 2.504 179 H HA 0.491 5.048 4.556 0.002 0.000 0.322 179 H C -0.569 174.783 175.328 0.040 0.000 1.055 179 H CA -0.428 55.652 56.048 0.053 0.000 1.231 179 H CB 2.292 32.090 29.762 0.060 0.000 1.417 179 H HN 0.479 nan 8.280 nan 0.000 0.472 180 L N 2.572 123.871 121.223 0.127 0.000 2.322 180 L HA 0.407 4.749 4.340 0.003 0.000 0.281 180 L C -0.625 176.293 176.870 0.080 0.000 1.014 180 L CA -0.309 54.576 54.840 0.076 0.000 0.815 180 L CB 1.026 43.104 42.059 0.031 0.000 1.247 180 L HN 0.466 nan 8.230 nan 0.000 0.421 181 S N 4.985 120.722 115.700 0.062 0.000 2.547 181 S HA 0.576 5.047 4.470 0.003 0.000 0.281 181 S C -0.792 173.800 174.600 -0.014 0.000 1.118 181 S CA -0.614 57.624 58.200 0.064 0.000 0.947 181 S CB 1.887 65.198 63.200 0.184 0.000 1.053 181 S HN 0.474 nan 8.310 nan 0.000 0.482 182 L N 2.926 124.114 121.223 -0.058 0.000 2.326 182 L HA 0.481 4.822 4.340 0.003 0.000 0.278 182 L C -0.584 176.157 176.870 -0.216 0.000 1.092 182 L CA -0.566 54.188 54.840 -0.144 0.000 0.810 182 L CB 0.488 42.443 42.059 -0.175 0.000 1.153 182 L HN 0.482 nan 8.230 nan 0.000 0.439 183 I N 3.295 123.663 120.570 -0.337 0.000 2.330 183 I HA 0.229 4.401 4.170 0.003 0.000 0.286 183 I C -0.060 175.849 176.117 -0.347 0.000 1.025 183 I CA -0.486 60.543 61.300 -0.453 0.000 1.197 183 I CB 1.021 38.413 38.000 -1.013 0.000 1.358 183 I HN 0.557 nan 8.210 nan 0.000 0.467 184 E N 5.372 125.336 120.200 -0.394 0.000 2.089 184 E HA 0.260 4.612 4.350 0.003 0.000 0.284 184 E C -0.822 175.668 176.600 -0.183 0.000 1.023 184 E CA -0.256 55.918 56.400 -0.376 0.000 0.819 184 E CB 1.714 30.950 29.700 -0.774 0.000 1.076 184 E HN 0.464 nan 8.360 nan 0.000 0.396 185 C N 2.989 122.233 119.300 -0.092 0.000 2.330 185 C HA 0.560 5.022 4.460 0.003 0.000 0.344 185 C C 1.380 176.341 174.990 -0.047 0.000 1.273 185 C CA -0.648 58.354 59.018 -0.026 0.000 1.879 185 C CB 0.653 28.397 27.740 0.007 0.000 2.376 185 C HN 0.841 nan 8.230 nan 0.000 0.534 186 G N 3.086 111.888 108.800 0.003 0.000 2.485 186 G HA2 0.452 4.414 3.960 0.003 0.000 0.260 186 G HA3 0.452 4.414 3.960 0.003 0.000 0.260 186 G C -2.670 172.091 174.900 -0.232 0.000 1.459 186 G CA -0.500 44.555 45.100 -0.076 0.000 1.060 186 G HN 0.540 nan 8.290 nan 0.000 0.546 187 P HA 0.302 nan 4.420 nan 0.000 0.268 187 P C -0.680 176.331 177.300 -0.481 0.000 1.204 187 P CA -0.123 62.471 63.100 -0.844 0.000 0.768 187 P CB 1.189 31.935 31.700 -1.589 0.000 0.842 188 V N 3.130 122.778 119.914 -0.443 0.000 2.588 188 V HA 0.225 4.346 4.120 0.003 0.000 0.304 188 V C -0.161 176.287 176.094 0.590 0.000 1.042 188 V CA -0.609 61.665 62.300 -0.044 0.000 0.877 188 V CB 1.509 33.344 31.823 0.020 0.000 0.996 188 V HN 0.583 nan 8.190 nan 0.000 0.425 189 H N 3.012 122.391 119.070 0.514 0.000 2.761 189 H HA 0.409 4.967 4.556 0.003 0.000 0.284 189 H C 0.786 176.348 175.328 0.389 0.000 1.105 189 H CA 0.361 56.723 56.048 0.525 0.000 1.352 189 H CB 1.006 30.924 29.762 0.260 0.000 1.423 189 H HN 0.903 nan 8.280 nan 0.000 0.464 190 T N 1.146 115.948 114.554 0.415 0.000 3.313 190 T HA 0.376 4.727 4.350 0.003 0.000 0.266 190 T C 0.905 175.509 174.700 -0.161 0.000 0.987 190 T CA 0.342 62.313 62.100 -0.215 0.000 1.086 190 T CB 0.352 68.484 68.868 -1.227 0.000 1.159 190 T HN 0.637 nan 8.240 nan 0.000 0.450 191 A N -0.241 122.421 122.820 -0.263 0.000 2.396 191 A HA 0.258 4.580 4.320 0.003 0.000 0.221 191 A C 0.375 177.845 177.584 -0.191 0.000 2.871 191 A CA -0.222 51.692 52.037 -0.205 0.000 1.678 191 A CB -2.008 16.882 19.000 -0.184 0.000 0.173 191 A HN 0.307 nan 8.150 nan 0.000 0.637 192 F N 0.360 120.292 119.950 -0.030 0.000 2.044 192 F HA 0.224 4.752 4.527 0.002 0.000 0.286 192 F C 2.044 177.795 175.800 -0.083 0.000 1.173 192 F CA 1.712 59.695 58.000 -0.029 0.000 1.141 192 F CB -0.350 38.658 39.000 0.014 0.000 1.012 192 F HN 0.208 nan 8.300 nan 0.000 0.482 193 M N 1.495 121.124 119.600 0.047 0.000 3.731 193 M HA -0.034 4.448 4.480 0.003 0.000 0.176 193 M C 0.487 176.755 176.300 -0.054 0.000 1.554 193 M CA 0.076 55.344 55.300 -0.054 0.000 1.718 193 M CB -0.451 32.043 32.600 -0.176 0.000 1.246 193 M HN 0.180 nan 8.290 nan 0.000 0.486 194 E N 1.534 121.722 120.200 -0.020 0.000 2.726 194 E HA 0.045 4.397 4.350 0.003 0.000 0.329 194 E C 0.838 177.433 176.600 -0.007 0.000 0.595 194 E CA 0.350 56.734 56.400 -0.027 0.000 1.965 194 E CB -0.247 29.438 29.700 -0.024 0.000 1.717 194 E HN 0.288 nan 8.360 nan 0.000 0.531 195 K N 2.628 123.032 120.400 0.006 0.000 3.216 195 K HA 0.083 4.404 4.320 0.003 0.000 0.277 195 K C 0.876 177.497 176.600 0.034 0.000 1.246 195 K CA 0.047 56.346 56.287 0.021 0.000 1.227 195 K CB -0.373 32.139 32.500 0.020 0.000 1.487 195 K HN 0.101 nan 8.250 nan 0.000 0.341 196 V N -0.675 119.261 119.914 0.038 0.000 3.650 196 V HA 0.191 4.312 4.120 0.003 0.000 0.271 196 V C 0.354 176.491 176.094 0.073 0.000 1.281 196 V CA -0.160 62.172 62.300 0.053 0.000 1.120 196 V CB -0.639 31.210 31.823 0.044 0.000 0.856 196 V HN 0.345 nan 8.190 nan 0.000 0.443 197 L N -0.551 120.720 121.223 0.079 0.000 2.409 197 L HA 1.003 5.344 4.340 0.003 0.000 0.272 197 L C 0.297 177.229 176.870 0.104 0.000 0.980 197 L CA -0.527 54.387 54.840 0.122 0.000 0.826 197 L CB 1.278 43.461 42.059 0.207 0.000 1.268 197 L HN 0.099 nan 8.230 nan 0.000 0.407 198 G N 2.036 110.901 108.800 0.107 0.000 2.771 198 G HA2 0.230 4.192 3.960 0.003 0.000 0.242 198 G HA3 0.230 4.192 3.960 0.003 0.000 0.242 198 G C 0.278 175.252 174.900 0.124 0.000 1.233 198 G CA 0.125 45.286 45.100 0.101 0.000 0.858 198 G HN 1.026 nan 8.290 nan 0.000 0.591 199 S N 1.133 116.896 115.700 0.106 0.000 2.573 199 S HA 0.191 4.663 4.470 0.003 0.000 0.277 199 S C -1.125 173.581 174.600 0.177 0.000 1.346 199 S CA -0.536 57.731 58.200 0.112 0.000 1.034 199 S CB 1.529 64.778 63.200 0.082 0.000 0.879 199 S HN 0.419 nan 8.310 nan 0.000 0.528 200 P HA -0.153 nan 4.420 nan 0.000 0.216 200 P C 1.311 178.783 177.300 0.287 0.000 1.153 200 P CA 1.336 64.656 63.100 0.367 0.000 0.858 200 P CB 0.026 31.927 31.700 0.335 0.000 0.789 201 E N -0.156 120.129 120.200 0.141 0.000 2.049 201 E HA -0.225 4.127 4.350 0.003 0.000 0.198 201 E C 2.138 178.773 176.600 0.059 0.000 1.007 201 E CA 1.459 57.893 56.400 0.058 0.000 0.809 201 E CB -0.654 29.072 29.700 0.044 0.000 0.749 201 E HN 0.041 nan 8.360 nan 0.000 0.450 202 E N -0.580 119.674 120.200 0.089 0.000 2.107 202 E HA -0.055 4.296 4.350 0.003 0.000 0.191 202 E C 2.059 178.723 176.600 0.108 0.000 0.982 202 E CA 0.497 56.945 56.400 0.079 0.000 0.809 202 E CB -0.146 29.597 29.700 0.072 0.000 0.756 202 E HN 0.142 nan 8.360 nan 0.000 0.459 203 V N 0.998 121.023 119.914 0.185 0.000 2.358 203 V HA -0.226 3.895 4.120 0.003 0.000 0.246 203 V C 2.441 178.695 176.094 0.267 0.000 1.047 203 V CA 1.481 63.929 62.300 0.247 0.000 1.035 203 V CB -0.556 31.492 31.823 0.374 0.000 0.658 203 V HN 0.236 nan 8.190 nan 0.000 0.452 204 L N 0.670 122.006 121.223 0.189 0.000 2.042 204 L HA -0.194 4.148 4.340 0.003 0.000 0.210 204 L C 1.983 178.818 176.870 -0.057 0.000 1.076 204 L CA 2.085 56.843 54.840 -0.137 0.000 0.749 204 L CB -1.083 40.623 42.059 -0.589 0.000 0.893 204 L HN 0.305 nan 8.230 nan 0.000 0.432 205 D N -0.542 119.845 120.400 -0.022 0.000 2.220 205 D HA -0.212 4.429 4.640 0.003 0.000 0.198 205 D C 1.980 178.292 176.300 0.021 0.000 1.001 205 D CA 1.372 55.370 54.000 -0.003 0.000 0.875 205 D CB 0.020 40.828 40.800 0.013 0.000 0.921 205 D HN 0.373 nan 8.370 nan 0.000 0.454 206 R N -1.428 119.102 120.500 0.050 0.000 2.397 206 R HA 0.216 4.558 4.340 0.003 0.000 0.241 206 R C 0.354 176.693 176.300 0.067 0.000 0.914 206 R CA 0.111 56.243 56.100 0.053 0.000 1.071 206 R CB 1.127 31.459 30.300 0.055 0.000 1.116 206 R HN -0.021 nan 8.270 nan 0.000 0.524 207 T N 0.132 114.738 114.554 0.087 0.000 2.778 207 T HA 0.168 4.520 4.350 0.003 0.000 0.293 207 T C -1.603 173.160 174.700 0.105 0.000 1.144 207 T CA -0.881 61.287 62.100 0.113 0.000 1.010 207 T CB 1.555 70.527 68.868 0.175 0.000 1.325 207 T HN 0.203 nan 8.240 nan 0.000 0.515 208 D N 0.438 120.915 120.400 0.128 0.000 2.377 208 D HA 0.249 4.890 4.640 0.003 0.000 0.245 208 D C 1.226 177.598 176.300 0.119 0.000 1.196 208 D CA -0.566 53.503 54.000 0.115 0.000 0.962 208 D CB 0.502 41.398 40.800 0.161 0.000 1.127 208 D HN 0.287 nan 8.370 nan 0.000 0.471 209 I N -0.188 120.372 120.570 -0.016 0.000 2.439 209 I HA -0.199 3.972 4.170 0.003 0.000 0.251 209 I C 1.684 177.769 176.117 -0.053 0.000 1.139 209 I CA 1.391 62.626 61.300 -0.108 0.000 1.438 209 I CB -0.409 37.403 38.000 -0.314 0.000 1.085 209 I HN 0.429 nan 8.210 nan 0.000 0.427 210 H N -0.762 118.418 119.070 0.184 0.000 2.372 210 H HA -0.003 4.554 4.556 0.002 0.000 0.301 210 H C 2.101 177.589 175.328 0.268 0.000 1.065 210 H CA 1.786 57.950 56.048 0.192 0.000 1.364 210 H CB -0.799 29.026 29.762 0.105 0.000 1.406 210 H HN 0.279 nan 8.280 nan 0.000 0.521 211 T N 1.705 116.471 114.554 0.353 0.000 2.708 211 T HA -0.158 4.193 4.350 0.003 0.000 0.266 211 T C 1.861 176.812 174.700 0.419 0.000 1.037 211 T CA 1.164 63.488 62.100 0.373 0.000 1.146 211 T CB -0.598 68.453 68.868 0.304 0.000 0.865 211 T HN 0.181 nan 8.240 nan 0.000 0.435 212 F N 1.568 121.656 119.950 0.230 0.000 2.126 212 F HA -0.218 4.311 4.527 0.003 0.000 0.299 212 F C 2.483 178.431 175.800 0.246 0.000 1.096 212 F CA 1.811 59.943 58.000 0.220 0.000 1.255 212 F CB -0.394 38.693 39.000 0.145 0.000 0.997 212 F HN 0.323 nan 8.300 nan 0.000 0.479 213 H N 0.595 119.836 119.070 0.286 0.000 2.321 213 H HA -0.121 4.437 4.556 0.003 0.000 0.300 213 H C 2.264 177.711 175.328 0.198 0.000 1.087 213 H CA 1.547 57.707 56.048 0.186 0.000 1.319 213 H CB 0.000 29.863 29.762 0.168 0.000 1.379 213 H HN 0.136 nan 8.280 nan 0.000 0.501 214 R N -0.030 120.597 120.500 0.213 0.000 2.127 214 R HA -0.145 4.197 4.340 0.003 0.000 0.238 214 R C 2.295 178.799 176.300 0.340 0.000 1.134 214 R CA 0.757 57.054 56.100 0.329 0.000 0.975 214 R CB -1.062 29.488 30.300 0.417 0.000 0.865 214 R HN 0.332 nan 8.270 nan 0.000 0.447 215 F N 0.826 120.575 119.950 -0.335 0.000 2.134 215 F HA -0.233 4.296 4.527 0.004 0.000 0.299 215 F C 2.224 177.746 175.800 -0.463 0.000 1.097 215 F CA 0.879 58.271 58.000 -1.012 0.000 1.264 215 F CB -0.881 37.495 39.000 -1.040 0.000 1.001 215 F HN -0.015 nan 8.300 nan 0.000 0.479 216 Y N 1.185 121.168 120.300 -0.528 0.000 2.145 216 Y HA -0.265 4.286 4.550 0.003 0.000 0.286 216 Y C 2.583 178.287 175.900 -0.327 0.000 1.145 216 Y CA 2.394 60.194 58.100 -0.500 0.000 1.148 216 Y CB -0.688 37.537 38.460 -0.393 0.000 0.981 216 Y HN 0.203 nan 8.280 nan 0.000 0.507 217 Q N -1.414 118.393 119.800 0.013 0.000 2.084 217 Q HA -0.270 4.072 4.340 0.003 0.000 0.202 217 Q C 2.085 178.039 176.000 -0.076 0.000 0.978 217 Q CA 1.978 57.802 55.803 0.035 0.000 0.844 217 Q CB -0.579 28.281 28.738 0.204 0.000 0.898 217 Q HN 0.699 nan 8.270 nan 0.000 0.426 218 Y N 1.388 121.634 120.300 -0.090 0.000 2.145 218 Y HA -0.232 4.322 4.550 0.007 0.000 0.286 218 Y C 1.832 177.627 175.900 -0.175 0.000 1.145 218 Y CA 1.400 59.428 58.100 -0.120 0.000 1.148 218 Y CB -0.312 38.235 38.460 0.146 0.000 0.981 218 Y HN 0.002 nan 8.280 nan 0.000 0.507 219 L N -0.006 120.922 121.223 -0.491 0.000 2.043 219 L HA -0.294 4.048 4.340 0.003 0.000 0.212 219 L C 2.835 179.362 176.870 -0.572 0.000 1.075 219 L CA 1.347 55.810 54.840 -0.629 0.000 0.752 219 L CB -1.225 40.383 42.059 -0.752 0.000 0.891 219 L HN 0.385 nan 8.230 nan 0.000 0.432 220 A N -0.831 121.658 122.820 -0.551 0.000 1.865 220 A HA -0.295 4.027 4.320 0.003 0.000 0.217 220 A C 2.320 179.743 177.584 -0.269 0.000 1.191 220 A CA 1.911 53.707 52.037 -0.401 0.000 0.623 220 A CB -1.066 17.746 19.000 -0.313 0.000 0.826 220 A HN 0.546 nan 8.150 nan 0.000 0.444 221 H N -0.346 118.510 119.070 -0.357 0.000 2.353 221 H HA -0.121 4.436 4.556 0.001 0.000 0.300 221 H C 2.438 177.576 175.328 -0.317 0.000 1.090 221 H CA 1.867 57.732 56.048 -0.306 0.000 1.327 221 H CB -0.091 29.477 29.762 -0.322 0.000 1.383 221 H HN 0.504 nan 8.280 nan 0.000 0.508 222 S N 0.163 115.547 115.700 -0.527 0.000 2.353 222 S HA -0.164 4.308 4.470 0.003 0.000 0.222 222 S C 2.124 176.598 174.600 -0.210 0.000 1.035 222 S CA 1.763 59.702 58.200 -0.436 0.000 1.025 222 S CB -0.088 62.726 63.200 -0.643 0.000 0.902 222 S HN 0.313 nan 8.310 nan 0.000 0.440 223 K N 0.938 121.169 120.400 -0.282 0.000 2.089 223 K HA -0.135 4.187 4.320 0.003 0.000 0.210 223 K C 2.365 178.893 176.600 -0.119 0.000 1.048 223 K CA 1.838 58.004 56.287 -0.202 0.000 0.926 223 K CB -0.560 31.797 32.500 -0.237 0.000 0.714 223 K HN 0.394 nan 8.250 nan 0.000 0.448 224 Q N 0.125 119.820 119.800 -0.175 0.000 2.046 224 Q HA -0.056 4.286 4.340 0.003 0.000 0.200 224 Q C 1.888 177.805 176.000 -0.138 0.000 0.975 224 Q CA 1.496 57.210 55.803 -0.147 0.000 0.836 224 Q CB -0.219 28.421 28.738 -0.164 0.000 0.896 224 Q HN 0.110 nan 8.270 nan 0.000 0.428 225 V N 0.309 120.085 119.914 -0.230 0.000 2.332 225 V HA -0.245 3.877 4.120 0.003 0.000 0.248 225 V C 1.974 178.025 176.094 -0.072 0.000 1.055 225 V CA 1.918 64.116 62.300 -0.170 0.000 1.038 225 V CB -0.649 31.032 31.823 -0.236 0.000 0.651 225 V HN 0.341 nan 8.190 nan 0.000 0.450 226 F N 0.648 120.510 119.950 -0.145 0.000 2.146 226 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 226 F C 2.590 178.351 175.800 -0.064 0.000 1.096 226 F CA 1.939 59.880 58.000 -0.098 0.000 1.275 226 F CB -0.250 38.669 39.000 -0.136 0.000 1.008 226 F HN 0.106 nan 8.300 nan 0.000 0.480 227 R N 0.517 121.074 120.500 0.095 0.000 2.316 227 R HA -0.051 4.291 4.340 0.003 0.000 0.202 227 R C 0.999 177.309 176.300 0.016 0.000 1.029 227 R CA 1.552 57.682 56.100 0.050 0.000 1.018 227 R CB -0.366 29.943 30.300 0.015 0.000 0.888 227 R HN 0.313 nan 8.270 nan 0.000 0.471 228 E N -1.120 119.070 120.200 -0.016 0.000 2.572 228 E HA 0.204 4.555 4.350 0.003 0.000 0.220 228 E C 0.494 177.060 176.600 -0.057 0.000 0.945 228 E CA 0.399 56.777 56.400 -0.037 0.000 1.070 228 E CB 1.466 31.132 29.700 -0.056 0.000 1.090 228 E HN 0.460 nan 8.360 nan 0.000 0.506 229 A N 0.597 123.377 122.820 -0.066 0.000 2.334 229 A HA 0.476 4.798 4.320 0.003 0.000 0.184 229 A C 0.804 178.334 177.584 -0.090 0.000 1.594 229 A CA 0.145 52.130 52.037 -0.088 0.000 1.162 229 A CB 0.463 19.412 19.000 -0.085 0.000 1.426 229 A HN 0.113 nan 8.150 nan 0.000 0.494 230 A N 1.155 123.911 122.820 -0.107 0.000 2.524 230 A HA 0.450 4.771 4.320 0.003 0.000 0.250 230 A C 0.194 177.795 177.584 0.029 0.000 1.078 230 A CA 0.239 52.221 52.037 -0.093 0.000 0.761 230 A CB -0.226 18.800 19.000 0.043 0.000 1.012 230 A HN 0.577 nan 8.150 nan 0.000 0.500 231 Q N 1.813 121.626 119.800 0.022 0.000 2.260 231 Q HA 0.182 4.524 4.340 0.003 0.000 0.242 231 Q C -0.365 175.688 176.000 0.088 0.000 0.932 231 Q CA -0.798 55.033 55.803 0.047 0.000 0.891 231 Q CB 0.700 29.460 28.738 0.037 0.000 1.222 231 Q HN 0.820 nan 8.270 nan 0.000 0.453 232 N N 2.080 120.800 118.700 0.035 0.000 2.353 232 N HA -0.055 4.687 4.740 0.003 0.000 0.248 232 N C -1.911 173.595 175.510 -0.006 0.000 1.240 232 N CA -0.607 52.430 53.050 -0.021 0.000 0.862 232 N CB 0.349 38.806 38.487 -0.050 0.000 1.086 232 N HN 0.342 nan 8.380 nan 0.000 0.453 233 P HA -0.059 nan 4.420 nan 0.000 0.223 233 P C 0.395 177.624 177.300 -0.117 0.000 1.151 233 P CA 0.994 64.033 63.100 -0.102 0.000 0.787 233 P CB 0.342 31.852 31.700 -0.316 0.000 0.788 234 E N -0.116 119.982 120.200 -0.170 0.000 2.072 234 E HA -0.181 4.171 4.350 0.003 0.000 0.191 234 E C 2.024 178.617 176.600 -0.012 0.000 0.985 234 E CA 1.052 57.410 56.400 -0.071 0.000 0.801 234 E CB -0.526 29.133 29.700 -0.068 0.000 0.750 234 E HN 0.356 nan 8.360 nan 0.000 0.452 235 E N -0.143 120.054 120.200 -0.004 0.000 2.047 235 E HA -0.159 4.192 4.350 0.003 0.000 0.191 235 E C 1.978 178.614 176.600 0.060 0.000 0.987 235 E CA 1.111 57.525 56.400 0.024 0.000 0.799 235 E CB 0.145 29.857 29.700 0.020 0.000 0.752 235 E HN 0.048 nan 8.360 nan 0.000 0.449 236 V N 1.175 121.139 119.914 0.084 0.000 2.261 236 V HA -0.306 3.816 4.120 0.003 0.000 0.246 236 V C 2.387 178.637 176.094 0.259 0.000 1.047 236 V CA 1.873 64.272 62.300 0.166 0.000 1.015 236 V CB -0.882 31.061 31.823 0.200 0.000 0.642 236 V HN 0.406 nan 8.190 nan 0.000 0.446 237 A N -0.421 122.497 122.820 0.164 0.000 1.958 237 A HA -0.287 4.034 4.320 0.003 0.000 0.221 237 A C 2.148 179.801 177.584 0.115 0.000 1.178 237 A CA 2.019 54.120 52.037 0.107 0.000 0.642 237 A CB -0.526 18.462 19.000 -0.019 0.000 0.816 237 A HN 0.547 nan 8.150 nan 0.000 0.453 238 E N -0.235 120.010 120.200 0.075 0.000 2.160 238 E HA -0.121 4.231 4.350 0.003 0.000 0.195 238 E C 2.165 178.791 176.600 0.043 0.000 0.991 238 E CA 1.304 57.733 56.400 0.047 0.000 0.810 238 E CB -0.556 29.163 29.700 0.032 0.000 0.742 238 E HN 0.479 nan 8.360 nan 0.000 0.466 239 V N 0.536 120.490 119.914 0.068 0.000 2.358 239 V HA -0.216 3.905 4.120 0.003 0.000 0.246 239 V C 2.076 178.099 176.094 -0.118 0.000 1.047 239 V CA 1.450 63.737 62.300 -0.021 0.000 1.035 239 V CB -0.696 31.115 31.823 -0.020 0.000 0.658 239 V HN 0.097 nan 8.190 nan 0.000 0.452 240 F N -0.633 119.237 119.950 -0.134 0.000 2.126 240 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 240 F C 2.284 177.963 175.800 -0.202 0.000 1.096 240 F CA 1.379 59.277 58.000 -0.171 0.000 1.255 240 F CB -0.573 38.351 39.000 -0.128 0.000 0.997 240 F HN 0.048 nan 8.300 nan 0.000 0.479 241 L N -0.230 121.009 121.223 0.026 0.000 2.046 241 L HA -0.199 4.143 4.340 0.003 0.000 0.208 241 L C 2.383 179.210 176.870 -0.073 0.000 1.077 241 L CA 1.937 56.752 54.840 -0.042 0.000 0.747 241 L CB -1.752 40.291 42.059 -0.025 0.000 0.896 241 L HN 0.193 nan 8.230 nan 0.000 0.432 242 T N 0.169 114.658 114.554 -0.107 0.000 2.720 242 T HA -0.199 4.152 4.350 0.003 0.000 0.268 242 T C 1.906 176.425 174.700 -0.300 0.000 1.037 242 T CA 1.526 63.535 62.100 -0.151 0.000 1.144 242 T CB -0.187 68.603 68.868 -0.130 0.000 0.864 242 T HN 0.457 nan 8.240 nan 0.000 0.444 243 A N 0.702 123.184 122.820 -0.562 0.000 1.930 243 A HA 0.121 4.443 4.320 0.003 0.000 0.217 243 A C 2.245 179.659 177.584 -0.283 0.000 1.175 243 A CA 0.996 52.579 52.037 -0.757 0.000 0.627 243 A CB -0.680 17.733 19.000 -0.980 0.000 0.815 243 A HN 0.507 nan 8.150 nan 0.000 0.443 244 L N -1.339 119.784 121.223 -0.166 0.000 2.313 244 L HA -0.007 4.334 4.340 0.003 0.000 0.214 244 L C 2.462 179.327 176.870 -0.009 0.000 1.119 244 L CA 0.723 55.533 54.840 -0.051 0.000 0.809 244 L CB -0.121 41.923 42.059 -0.024 0.000 0.933 244 L HN 0.308 nan 8.230 nan 0.000 0.449 245 R N 0.008 120.493 120.500 -0.024 0.000 2.189 245 R HA 0.204 4.545 4.340 0.003 0.000 0.203 245 R C 0.895 177.186 176.300 -0.015 0.000 1.012 245 R CA 0.436 56.542 56.100 0.009 0.000 1.015 245 R CB -0.046 30.268 30.300 0.022 0.000 0.938 245 R HN 0.277 nan 8.270 nan 0.000 0.472 246 A N 2.658 125.453 122.820 -0.042 0.000 2.546 246 A HA 0.101 4.423 4.320 0.003 0.000 0.243 246 A C -1.577 175.976 177.584 -0.052 0.000 1.063 246 A CA -0.936 51.090 52.037 -0.018 0.000 0.757 246 A CB 0.153 19.175 19.000 0.037 0.000 0.991 246 A HN 0.008 nan 8.150 nan 0.000 0.503 247 P HA -0.039 nan 4.420 nan 0.000 0.218 247 P C 0.345 177.582 177.300 -0.105 0.000 1.149 247 P CA 1.244 64.313 63.100 -0.052 0.000 0.817 247 P CB 0.306 31.999 31.700 -0.012 0.000 0.785 248 K N 0.013 120.370 120.400 -0.072 0.000 2.646 248 K HA 0.327 4.648 4.320 0.003 0.000 0.210 248 K C -2.839 173.749 176.600 -0.019 0.000 1.020 248 K CA -2.289 53.953 56.287 -0.075 0.000 1.040 248 K CB 0.619 33.127 32.500 0.013 0.000 1.253 248 K HN -0.074 nan 8.250 nan 0.000 0.532 249 P HA 0.045 nan 4.420 nan 0.000 0.268 249 P C -0.037 177.338 177.300 0.126 0.000 1.205 249 P CA 0.067 63.246 63.100 0.132 0.000 0.771 249 P CB 0.549 32.311 31.700 0.104 0.000 0.858 250 T N -0.055 114.533 114.554 0.057 0.000 2.788 250 T HA 0.123 4.474 4.350 0.003 0.000 0.280 250 T C 1.046 175.721 174.700 -0.042 0.000 0.984 250 T CA -0.687 61.368 62.100 -0.074 0.000 0.972 250 T CB 0.366 69.077 68.868 -0.261 0.000 1.039 250 T HN 0.161 nan 8.240 nan 0.000 0.530 251 L N -0.264 120.923 121.223 -0.059 0.000 2.093 251 L HA 0.229 4.571 4.340 0.003 0.000 0.208 251 L C 1.154 177.968 176.870 -0.094 0.000 1.085 251 L CA 1.580 56.395 54.840 -0.042 0.000 0.755 251 L CB -0.460 41.578 42.059 -0.035 0.000 0.904 251 L HN 0.592 nan 8.230 nan 0.000 0.435 252 R N -1.659 118.719 120.500 -0.203 0.000 2.621 252 R HA 0.396 4.737 4.340 0.003 0.000 0.292 252 R C -1.659 174.358 176.300 -0.473 0.000 0.969 252 R CA -0.642 55.291 56.100 -0.279 0.000 0.887 252 R CB 1.562 31.706 30.300 -0.260 0.000 1.180 252 R HN -0.058 nan 8.270 nan 0.000 0.450 253 Y N 1.909 122.049 120.300 -0.267 0.000 2.377 253 Y HA 0.409 4.959 4.550 0.000 0.000 0.339 253 Y C -0.416 175.283 175.900 -0.334 0.000 1.011 253 Y CA -0.515 57.476 58.100 -0.182 0.000 1.093 253 Y CB 1.336 39.686 38.460 -0.184 0.000 1.201 253 Y HN 0.399 nan 8.280 nan 0.000 0.455 254 F N 0.754 120.719 119.950 0.026 0.000 2.436 254 F HA 0.227 4.757 4.527 0.004 0.000 0.340 254 F C 1.272 177.093 175.800 0.035 0.000 1.113 254 F CA -0.660 57.348 58.000 0.014 0.000 1.022 254 F CB 1.920 40.920 39.000 0.000 0.000 1.128 254 F HN 0.571 nan 8.300 nan 0.000 0.466 255 T N -2.087 112.554 114.554 0.145 0.000 3.113 255 T HA 0.071 4.423 4.350 0.003 0.000 0.256 255 T C 0.519 175.296 174.700 0.128 0.000 1.131 255 T CA 0.456 62.622 62.100 0.109 0.000 1.074 255 T CB -0.092 68.818 68.868 0.070 0.000 0.944 255 T HN 0.557 nan 8.240 nan 0.000 0.516 256 T N 0.436 115.100 114.554 0.183 0.000 2.982 256 T HA 0.401 4.752 4.350 0.003 0.000 0.321 256 T C -0.713 174.058 174.700 0.119 0.000 1.229 256 T CA -0.599 61.572 62.100 0.119 0.000 1.044 256 T CB 1.993 70.927 68.868 0.110 0.000 1.184 256 T HN 0.059 nan 8.240 nan 0.000 0.477 257 E N 1.881 122.081 120.200 0.002 0.000 2.489 257 E HA 0.215 4.567 4.350 0.003 0.000 0.193 257 E C 1.877 178.394 176.600 -0.139 0.000 1.057 257 E CA -0.071 56.282 56.400 -0.079 0.000 0.866 257 E CB 0.066 29.715 29.700 -0.085 0.000 0.916 257 E HN 0.495 nan 8.360 nan 0.000 0.500 258 R N 0.148 120.521 120.500 -0.213 0.000 2.152 258 R HA -0.072 4.269 4.340 0.003 0.000 0.232 258 R C 0.478 176.446 176.300 -0.554 0.000 1.117 258 R CA 1.057 56.885 56.100 -0.453 0.000 0.981 258 R CB -0.023 29.845 30.300 -0.721 0.000 0.870 258 R HN 0.211 nan 8.270 nan 0.000 0.451 259 F N -0.349 119.584 119.950 -0.027 0.000 2.695 259 F HA 0.169 4.702 4.527 0.010 0.000 0.303 259 F C 1.598 177.375 175.800 -0.038 0.000 1.091 259 F CA -0.162 57.835 58.000 -0.004 0.000 1.300 259 F CB 0.115 39.137 39.000 0.038 0.000 1.071 259 F HN -0.088 nan 8.300 nan 0.000 0.578 260 L N 1.154 122.368 121.223 -0.015 0.000 2.083 260 L HA -0.137 4.205 4.340 0.003 0.000 0.209 260 L C -0.144 176.695 176.870 -0.051 0.000 1.083 260 L CA 1.150 55.922 54.840 -0.112 0.000 0.752 260 L CB -1.760 40.145 42.059 -0.258 0.000 0.899 260 L HN 0.043 nan 8.230 nan 0.000 0.433 261 P HA -0.250 nan 4.420 nan 0.000 0.212 261 P C 1.820 179.150 177.300 0.049 0.000 1.178 261 P CA 1.376 64.473 63.100 -0.004 0.000 0.915 261 P CB -0.093 31.599 31.700 -0.013 0.000 0.788 262 L N -0.699 120.585 121.223 0.102 0.000 2.051 262 L HA -0.170 4.172 4.340 0.003 0.000 0.214 262 L C 2.597 179.586 176.870 0.198 0.000 1.076 262 L CA 1.687 56.641 54.840 0.188 0.000 0.758 262 L CB -1.679 40.546 42.059 0.276 0.000 0.890 262 L HN -0.115 nan 8.230 nan 0.000 0.433 263 L N -1.614 119.684 121.223 0.126 0.000 2.275 263 L HA -0.148 4.194 4.340 0.003 0.000 0.215 263 L C 2.554 179.440 176.870 0.026 0.000 1.119 263 L CA 0.392 55.265 54.840 0.055 0.000 0.790 263 L CB -0.501 41.567 42.059 0.016 0.000 0.919 263 L HN 0.167 nan 8.230 nan 0.000 0.443 264 R N -0.116 120.400 120.500 0.026 0.000 2.073 264 R HA -0.082 4.259 4.340 0.003 0.000 0.229 264 R C 2.117 178.441 176.300 0.040 0.000 1.120 264 R CA 1.306 57.412 56.100 0.011 0.000 0.967 264 R CB -0.698 29.600 30.300 -0.004 0.000 0.862 264 R HN 0.400 nan 8.270 nan 0.000 0.436 265 M N 0.161 119.807 119.600 0.077 0.000 2.229 265 M HA -0.109 4.373 4.480 0.003 0.000 0.264 265 M C 1.889 178.269 176.300 0.132 0.000 1.063 265 M CA 1.475 56.837 55.300 0.104 0.000 1.114 265 M CB -0.067 32.611 32.600 0.129 0.000 1.387 265 M HN -0.060 nan 8.290 nan 0.000 0.420 266 R N 0.229 120.813 120.500 0.141 0.000 2.096 266 R HA -0.163 4.179 4.340 0.003 0.000 0.240 266 R C 1.805 178.127 176.300 0.037 0.000 1.139 266 R CA 1.400 57.535 56.100 0.059 0.000 0.952 266 R CB -0.355 29.880 30.300 -0.109 0.000 0.854 266 R HN 0.363 nan 8.270 nan 0.000 0.436 267 L N 0.431 121.668 121.223 0.023 0.000 2.529 267 L HA -0.013 4.328 4.340 0.003 0.000 0.223 267 L C 1.080 177.959 176.870 0.015 0.000 1.113 267 L CA 1.305 56.151 54.840 0.009 0.000 0.861 267 L CB -0.306 41.750 42.059 -0.006 0.000 1.012 267 L HN 0.250 nan 8.230 nan 0.000 0.461 268 D N -2.836 117.580 120.400 0.025 0.000 2.398 268 D HA -0.026 4.615 4.640 0.003 0.000 0.210 268 D C 0.385 176.703 176.300 0.030 0.000 1.094 268 D CA 0.003 54.016 54.000 0.022 0.000 0.839 268 D CB 0.098 40.908 40.800 0.017 0.000 0.963 268 D HN -0.009 nan 8.370 nan 0.000 0.506 269 D N 0.590 121.016 120.400 0.043 0.000 2.479 269 D HA 0.243 4.884 4.640 0.003 0.000 0.247 269 D C -1.766 174.562 176.300 0.046 0.000 1.119 269 D CA -2.361 51.666 54.000 0.046 0.000 0.922 269 D CB 1.661 42.497 40.800 0.060 0.000 1.014 269 D HN -0.160 nan 8.370 nan 0.000 0.510 270 P HA -0.146 nan 4.420 nan 0.000 0.219 270 P C 1.392 178.710 177.300 0.031 0.000 1.146 270 P CA 0.875 63.991 63.100 0.027 0.000 0.808 270 P CB 0.086 31.798 31.700 0.019 0.000 0.779 271 S N -1.185 114.534 115.700 0.032 0.000 2.465 271 S HA -0.043 4.429 4.470 0.003 0.000 0.241 271 S C 1.929 176.557 174.600 0.046 0.000 1.000 271 S CA 1.185 59.404 58.200 0.032 0.000 0.964 271 S CB -1.713 61.504 63.200 0.028 0.000 0.763 271 S HN 0.330 nan 8.310 nan 0.000 0.512 272 G N 0.482 109.321 108.800 0.066 0.000 2.212 272 G HA2 -0.386 3.576 3.960 0.003 0.000 0.266 272 G HA3 -0.386 3.576 3.960 0.003 0.000 0.266 272 G C 1.082 176.059 174.900 0.129 0.000 0.978 272 G CA 1.027 46.190 45.100 0.105 0.000 0.632 272 G HN 0.817 nan 8.290 nan 0.000 0.537 273 S N 0.333 116.084 115.700 0.085 0.000 2.368 273 S HA -0.145 4.327 4.470 0.003 0.000 0.225 273 S C 2.317 176.965 174.600 0.080 0.000 1.030 273 S CA 1.969 60.211 58.200 0.070 0.000 0.999 273 S CB -0.279 62.946 63.200 0.042 0.000 0.844 273 S HN 0.579 nan 8.310 nan 0.000 0.459 274 N N 0.264 119.019 118.700 0.092 0.000 2.120 274 N HA -0.099 4.642 4.740 0.003 0.000 0.188 274 N C 1.473 177.045 175.510 0.104 0.000 1.024 274 N CA 1.546 54.648 53.050 0.086 0.000 0.852 274 N CB -0.879 37.659 38.487 0.085 0.000 1.003 274 N HN 0.633 nan 8.380 nan 0.000 0.424 275 Y N 1.480 121.813 120.300 0.055 0.000 2.181 275 Y HA -0.140 4.414 4.550 0.007 0.000 0.288 275 Y C 2.149 178.098 175.900 0.081 0.000 1.146 275 Y CA 1.229 59.371 58.100 0.070 0.000 1.164 275 Y CB -0.310 38.195 38.460 0.075 0.000 0.982 275 Y HN -0.176 nan 8.280 nan 0.000 0.515 276 V N -0.808 119.151 119.914 0.075 0.000 2.548 276 V HA -0.243 3.878 4.120 0.003 0.000 0.249 276 V C 2.270 178.355 176.094 -0.015 0.000 1.055 276 V CA 2.225 64.544 62.300 0.032 0.000 1.065 276 V CB -0.795 31.098 31.823 0.115 0.000 0.681 276 V HN 0.454 nan 8.190 nan 0.000 0.462 277 T N 0.205 114.760 114.554 0.002 0.000 2.701 277 T HA -0.110 4.242 4.350 0.003 0.000 0.263 277 T C 2.092 176.802 174.700 0.015 0.000 1.040 277 T CA 1.637 63.752 62.100 0.025 0.000 1.147 277 T CB -0.362 68.520 68.868 0.024 0.000 0.865 277 T HN 0.543 nan 8.240 nan 0.000 0.426 278 A N 1.244 124.037 122.820 -0.046 0.000 1.892 278 A HA -0.159 4.162 4.320 0.003 0.000 0.218 278 A C 2.250 179.759 177.584 -0.125 0.000 1.188 278 A CA 2.198 54.194 52.037 -0.069 0.000 0.631 278 A CB -0.714 18.243 19.000 -0.071 0.000 0.822 278 A HN 0.451 nan 8.150 nan 0.000 0.447 279 M N -1.198 118.230 119.600 -0.288 0.000 2.175 279 M HA -0.107 4.375 4.480 0.003 0.000 0.264 279 M C 1.980 178.220 176.300 -0.100 0.000 1.063 279 M CA 2.044 57.176 55.300 -0.280 0.000 1.119 279 M CB -0.722 31.549 32.600 -0.549 0.000 1.377 279 M HN 0.641 nan 8.290 nan 0.000 0.415 280 H N 0.295 119.337 119.070 -0.046 0.000 2.319 280 H HA -0.184 4.373 4.556 0.001 0.000 0.299 280 H C 2.156 177.571 175.328 0.145 0.000 1.092 280 H CA 2.145 58.280 56.048 0.145 0.000 1.302 280 H CB -0.090 29.757 29.762 0.141 0.000 1.373 280 H HN 0.360 nan 8.280 nan 0.000 0.497 281 R N 1.172 121.718 120.500 0.076 0.000 2.073 281 R HA -0.087 4.255 4.340 0.003 0.000 0.229 281 R C 1.880 178.125 176.300 -0.091 0.000 1.120 281 R CA 1.104 57.219 56.100 0.026 0.000 0.967 281 R CB -0.440 29.904 30.300 0.074 0.000 0.862 281 R HN 0.401 nan 8.270 nan 0.000 0.436 282 E N 0.460 120.588 120.200 -0.120 0.000 2.086 282 E HA -0.169 4.183 4.350 0.003 0.000 0.200 282 E C 2.015 178.301 176.600 -0.523 0.000 1.012 282 E CA 2.056 58.343 56.400 -0.190 0.000 0.812 282 E CB 0.003 29.637 29.700 -0.109 0.000 0.743 282 E HN 0.246 nan 8.360 nan 0.000 0.453 283 V N 0.006 119.532 119.914 -0.647 0.000 2.535 283 V HA -0.066 4.056 4.120 0.003 0.000 0.246 283 V C 0.952 176.493 176.094 -0.922 0.000 1.045 283 V CA 0.995 62.646 62.300 -1.082 0.000 1.058 283 V CB -0.174 31.047 31.823 -1.002 0.000 0.689 283 V HN -0.013 nan 8.190 nan 0.000 0.461 284 F N 0.000 119.760 119.950 -0.316 0.000 2.286 284 F HA 0.000 4.527 4.527 0.000 0.000 0.279 284 F CA 0.000 57.865 58.000 -0.225 0.000 1.383 284 F CB 0.000 38.788 39.000 -0.353 0.000 1.145 284 F HN 0.000 nan 8.300 nan 0.000 0.574