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 1nu9_1_C DATA FIRST_RESID 1 DATA SEQUENCE IVTKDYSKES RVNENSKYGT LISDWYLKGR LTSLESQFIN ALGILETYHY DATA SEQUENCE GEKEYKDAKD KLMTRILGED QYLLERKKVQ YEEYKKLYKK YKEENPTSKV DATA SEQUENCE KMKTFDQYTI EDLTMREYNE LTESLKSAVK DFEKDVEIIE NQHHDLKPFT DATA SEQUENCE DEMEEKATAR VDDLANKAYS VYFAFVRDTQ HKTEALELKA KVDLVLGDED DATA SEQUENCE KPHRISNERI EKEMIKDLES IIEDFFIETG LNKPDNITSY DSSKHHYKNH DATA SEQUENCE SEGFEALVKE TREAVTNAND SWKTKTVKKY G 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.139 176.117 0.037 0.000 1.063 1 I CA 0.000 61.314 61.300 0.024 0.000 1.566 1 I CB 0.000 38.013 38.000 0.022 0.000 1.214 2 V N 5.471 125.407 119.914 0.038 0.000 2.370 2 V HA 0.535 4.654 4.120 -0.001 0.000 0.279 2 V C 0.958 177.081 176.094 0.048 0.000 1.029 2 V CA 0.203 62.538 62.300 0.059 0.000 0.870 2 V CB 1.412 33.267 31.823 0.052 0.000 0.984 2 V HN 0.994 nan 8.190 nan 0.000 0.451 3 T N 1.135 115.723 114.554 0.057 0.000 3.010 3 T HA 0.309 4.658 4.350 -0.001 0.000 0.253 3 T C 0.520 175.214 174.700 -0.011 0.000 0.939 3 T CA -0.246 61.867 62.100 0.021 0.000 0.910 3 T CB 0.306 69.182 68.868 0.014 0.000 1.226 3 T HN 0.424 nan 8.240 nan 0.000 0.508 4 K N 1.694 122.084 120.400 -0.017 0.000 2.095 4 K HA 0.526 4.845 4.320 -0.001 0.000 0.252 4 K C -1.260 175.217 176.600 -0.204 0.000 0.977 4 K CA -0.754 55.416 56.287 -0.193 0.000 0.900 4 K CB 1.074 33.300 32.500 -0.457 0.000 1.060 4 K HN 0.052 nan 8.250 nan 0.000 0.449 5 D N 1.375 121.605 120.400 -0.283 0.000 2.392 5 D HA 0.115 4.754 4.640 -0.001 0.000 0.228 5 D C -0.735 175.411 176.300 -0.257 0.000 1.074 5 D CA -0.293 53.617 54.000 -0.151 0.000 0.838 5 D CB 0.455 41.205 40.800 -0.084 0.000 1.067 5 D HN 0.424 nan 8.370 nan 0.000 0.511 6 Y N 1.339 121.653 120.300 0.023 0.000 2.524 6 Y HA 0.049 4.599 4.550 -0.001 0.000 0.266 6 Y C 2.260 178.188 175.900 0.046 0.000 1.180 6 Y CA -0.108 58.012 58.100 0.034 0.000 1.244 6 Y CB 0.298 38.779 38.460 0.036 0.000 1.125 6 Y HN 0.387 nan 8.280 nan 0.000 0.524 7 S N -0.412 115.370 115.700 0.136 0.000 2.547 7 S HA -0.093 4.377 4.470 -0.001 0.000 0.235 7 S C 1.061 175.726 174.600 0.108 0.000 0.980 7 S CA 0.716 58.985 58.200 0.115 0.000 0.941 7 S CB -0.185 63.059 63.200 0.074 0.000 0.763 7 S HN 0.394 nan 8.310 nan 0.000 0.532 8 K N -0.023 120.430 120.400 0.089 0.000 2.676 8 K HA 0.328 4.647 4.320 -0.001 0.000 0.205 8 K C 0.157 176.804 176.600 0.078 0.000 1.084 8 K CA 0.010 56.343 56.287 0.077 0.000 1.057 8 K CB 0.681 33.209 32.500 0.047 0.000 0.791 8 K HN 0.061 nan 8.250 nan 0.000 0.484 9 E N 0.480 120.747 120.200 0.112 0.000 2.476 9 E HA 0.097 4.446 4.350 -0.001 0.000 0.196 9 E C -0.301 176.359 176.600 0.101 0.000 1.029 9 E CA -0.040 56.428 56.400 0.115 0.000 0.896 9 E CB 0.707 30.519 29.700 0.187 0.000 1.012 9 E HN 0.069 nan 8.360 nan 0.000 0.475 10 S N -0.063 115.695 115.700 0.098 0.000 2.554 10 S HA 0.242 4.712 4.470 -0.001 0.000 0.278 10 S C 0.658 175.249 174.600 -0.016 0.000 1.242 10 S CA -0.616 57.614 58.200 0.050 0.000 1.051 10 S CB 0.629 63.880 63.200 0.085 0.000 0.986 10 S HN 0.031 nan 8.310 nan 0.000 0.502 11 R N 2.759 123.219 120.500 -0.066 0.000 2.356 11 R HA 0.211 4.551 4.340 -0.001 0.000 0.234 11 R C -0.226 175.991 176.300 -0.139 0.000 0.929 11 R CA 0.001 56.054 56.100 -0.078 0.000 1.084 11 R CB -0.865 29.394 30.300 -0.069 0.000 1.105 11 R HN 0.428 nan 8.270 nan 0.000 0.515 12 V N 2.929 122.692 119.914 -0.252 0.000 2.555 12 V HA 0.051 4.170 4.120 -0.001 0.000 0.286 12 V C 0.566 176.547 176.094 -0.187 0.000 1.044 12 V CA -0.658 61.433 62.300 -0.348 0.000 1.026 12 V CB 0.930 32.217 31.823 -0.893 0.000 0.981 12 V HN 0.184 nan 8.190 nan 0.000 0.480 13 N N 3.424 122.060 118.700 -0.106 0.000 2.468 13 N HA -0.007 4.732 4.740 -0.001 0.000 0.265 13 N C 1.205 176.736 175.510 0.035 0.000 1.199 13 N CA -0.020 53.017 53.050 -0.020 0.000 0.928 13 N CB 1.099 39.585 38.487 -0.001 0.000 1.059 13 N HN 0.842 nan 8.380 nan 0.000 0.467 14 E N 3.505 123.751 120.200 0.078 0.000 2.200 14 E HA -0.301 4.048 4.350 -0.001 0.000 0.211 14 E C 0.429 177.155 176.600 0.210 0.000 1.048 14 E CA 2.037 58.524 56.400 0.145 0.000 0.851 14 E CB -0.147 29.631 29.700 0.129 0.000 0.747 14 E HN 0.679 nan 8.360 nan 0.000 0.462 15 N N -1.033 117.780 118.700 0.189 0.000 2.422 15 N HA 0.046 4.785 4.740 -0.001 0.000 0.181 15 N C 1.275 176.912 175.510 0.212 0.000 1.080 15 N CA 0.462 53.678 53.050 0.278 0.000 0.893 15 N CB 0.198 38.795 38.487 0.183 0.000 0.973 15 N HN 0.040 nan 8.380 nan 0.000 0.456 16 S N 1.533 117.300 115.700 0.111 0.000 2.402 16 S HA -0.183 4.287 4.470 -0.001 0.000 0.233 16 S C 1.899 176.527 174.600 0.046 0.000 1.030 16 S CA 1.118 59.359 58.200 0.069 0.000 1.003 16 S CB -0.155 63.061 63.200 0.027 0.000 0.813 16 S HN 0.483 nan 8.310 nan 0.000 0.477 17 K N 0.712 121.096 120.400 -0.027 0.000 2.439 17 K HA -0.078 4.241 4.320 -0.001 0.000 0.197 17 K C 0.577 177.012 176.600 -0.276 0.000 1.041 17 K CA 1.125 57.316 56.287 -0.159 0.000 0.970 17 K CB -0.342 32.003 32.500 -0.260 0.000 0.773 17 K HN 0.461 nan 8.250 nan 0.000 0.479 18 Y N 1.334 121.680 120.300 0.076 0.000 2.466 18 Y HA 0.225 4.774 4.550 -0.001 0.000 0.272 18 Y C 1.763 177.692 175.900 0.049 0.000 1.169 18 Y CA -0.246 57.889 58.100 0.058 0.000 1.285 18 Y CB 0.282 38.772 38.460 0.051 0.000 1.078 18 Y HN 0.138 nan 8.280 nan 0.000 0.523 19 G N -0.045 108.837 108.800 0.136 0.000 2.481 19 G HA2 0.075 4.034 3.960 -0.001 0.000 0.251 19 G HA3 0.075 4.034 3.960 -0.001 0.000 0.251 19 G C -0.214 174.731 174.900 0.075 0.000 1.492 19 G CA -0.465 44.695 45.100 0.100 0.000 1.060 19 G HN 0.042 nan 8.290 nan 0.000 0.553 20 T N 1.282 115.868 114.554 0.053 0.000 2.779 20 T HA 0.331 4.680 4.350 -0.001 0.000 0.296 20 T C 0.525 175.243 174.700 0.029 0.000 0.938 20 T CA 0.003 62.125 62.100 0.038 0.000 1.119 20 T CB 0.247 69.129 68.868 0.023 0.000 0.891 20 T HN 0.216 nan 8.240 nan 0.000 0.526 21 L N 4.770 126.010 121.223 0.028 0.000 2.426 21 L HA 0.418 4.757 4.340 -0.001 0.000 0.271 21 L C 0.972 177.841 176.870 -0.003 0.000 1.169 21 L CA -0.640 54.211 54.840 0.018 0.000 0.836 21 L CB 0.209 42.282 42.059 0.023 0.000 1.112 21 L HN 0.599 nan 8.230 nan 0.000 0.465 22 I N -0.998 119.564 120.570 -0.013 0.000 2.532 22 I HA 0.286 4.456 4.170 -0.001 0.000 0.292 22 I C 0.429 176.498 176.117 -0.081 0.000 1.014 22 I CA -0.431 60.841 61.300 -0.046 0.000 1.340 22 I CB 1.358 39.359 38.000 0.002 0.000 1.422 22 I HN 0.461 nan 8.210 nan 0.000 0.528 23 S N 3.845 119.457 115.700 -0.145 0.000 2.593 23 S HA -0.115 4.355 4.470 -0.001 0.000 0.300 23 S C 0.900 175.381 174.600 -0.199 0.000 1.267 23 S CA 0.256 58.360 58.200 -0.159 0.000 1.065 23 S CB 0.424 63.477 63.200 -0.246 0.000 0.807 23 S HN 0.911 nan 8.310 nan 0.000 0.499 24 D N 2.910 123.278 120.400 -0.052 0.000 2.149 24 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 24 D C 1.900 178.193 176.300 -0.012 0.000 1.001 24 D CA 1.981 55.965 54.000 -0.026 0.000 0.849 24 D CB -0.046 40.775 40.800 0.035 0.000 0.939 24 D HN 0.864 nan 8.370 nan 0.000 0.449 25 W N -0.217 121.102 121.300 0.031 0.000 2.363 25 W HA -0.214 4.446 4.660 -0.001 0.000 0.296 25 W C 1.640 178.189 176.519 0.051 0.000 1.212 25 W CA 0.495 57.857 57.345 0.029 0.000 1.260 25 W CB -1.404 28.078 29.460 0.037 0.000 1.131 25 W HN 0.107 nan 8.180 nan 0.000 0.530 26 Y N 1.432 121.144 120.300 -0.981 0.000 2.420 26 Y HA -0.013 4.537 4.550 -0.001 0.000 0.292 26 Y C 2.682 178.315 175.900 -0.445 0.000 1.119 26 Y CA 1.179 58.714 58.100 -0.942 0.000 1.229 26 Y CB -0.718 36.903 38.460 -1.399 0.000 1.026 26 Y HN -0.146 nan 8.280 nan 0.000 0.554 27 L N 0.533 121.559 121.223 -0.329 0.000 1.989 27 L HA -0.304 4.035 4.340 -0.001 0.000 0.211 27 L C 2.008 178.727 176.870 -0.251 0.000 1.071 27 L CA 2.199 56.887 54.840 -0.253 0.000 0.749 27 L CB -0.479 41.492 42.059 -0.147 0.000 0.890 27 L HN 0.273 nan 8.230 nan 0.000 0.431 28 K N -0.468 119.822 120.400 -0.182 0.000 2.089 28 K HA -0.197 4.122 4.320 -0.001 0.000 0.210 28 K C 1.916 178.413 176.600 -0.172 0.000 1.048 28 K CA 1.494 57.698 56.287 -0.139 0.000 0.926 28 K CB -0.592 31.864 32.500 -0.074 0.000 0.714 28 K HN 0.546 nan 8.250 nan 0.000 0.448 29 G N 1.115 109.762 108.800 -0.255 0.000 2.421 29 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 29 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 29 G C 1.477 176.175 174.900 -0.337 0.000 1.143 29 G CA 0.256 45.190 45.100 -0.277 0.000 0.784 29 G HN 0.081 nan 8.290 nan 0.000 0.541 30 R N 0.314 120.521 120.500 -0.488 0.000 2.115 30 R HA 0.166 4.506 4.340 -0.001 0.000 0.230 30 R C 2.537 178.784 176.300 -0.089 0.000 1.111 30 R CA 0.341 56.164 56.100 -0.461 0.000 0.976 30 R CB -1.090 28.843 30.300 -0.612 0.000 0.870 30 R HN 0.402 nan 8.270 nan 0.000 0.445 31 L N -0.133 121.040 121.223 -0.085 0.000 2.093 31 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 31 L C 1.957 178.837 176.870 0.018 0.000 1.085 31 L CA 1.394 56.233 54.840 -0.002 0.000 0.755 31 L CB -0.632 41.396 42.059 -0.051 0.000 0.904 31 L HN 0.148 nan 8.230 nan 0.000 0.435 32 T N -1.368 113.171 114.554 -0.026 0.000 2.821 32 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 32 T C 2.164 176.883 174.700 0.031 0.000 1.046 32 T CA 1.528 63.623 62.100 -0.008 0.000 1.139 32 T CB -0.034 68.813 68.868 -0.035 0.000 0.871 32 T HN 0.278 nan 8.240 nan 0.000 0.454 33 S N 0.849 116.574 115.700 0.042 0.000 2.356 33 S HA -0.035 4.434 4.470 -0.001 0.000 0.223 33 S C 2.028 176.708 174.600 0.132 0.000 1.032 33 S CA 0.938 59.198 58.200 0.101 0.000 1.005 33 S CB -0.507 62.797 63.200 0.173 0.000 0.867 33 S HN 0.424 nan 8.310 nan 0.000 0.449 34 L N 1.109 122.445 121.223 0.189 0.000 2.012 34 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 34 L C 2.810 179.830 176.870 0.251 0.000 1.073 34 L CA 2.056 56.994 54.840 0.163 0.000 0.748 34 L CB -0.662 41.537 42.059 0.234 0.000 0.891 34 L HN 0.475 nan 8.230 nan 0.000 0.431 35 E N -0.166 120.162 120.200 0.214 0.000 2.097 35 E HA -0.239 4.111 4.350 -0.001 0.000 0.196 35 E C 2.238 178.938 176.600 0.168 0.000 1.000 35 E CA 1.677 58.193 56.400 0.194 0.000 0.804 35 E CB 0.083 29.825 29.700 0.070 0.000 0.740 35 E HN 0.358 nan 8.360 nan 0.000 0.454 36 S N 0.301 116.060 115.700 0.098 0.000 2.382 36 S HA -0.182 4.287 4.470 -0.001 0.000 0.228 36 S C 1.859 176.484 174.600 0.041 0.000 1.027 36 S CA 1.191 59.426 58.200 0.059 0.000 0.991 36 S CB -0.155 63.066 63.200 0.035 0.000 0.823 36 S HN 0.337 nan 8.310 nan 0.000 0.469 37 Q N -0.155 119.648 119.800 0.005 0.000 2.050 37 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 37 Q C 1.807 177.740 176.000 -0.112 0.000 0.980 37 Q CA 1.421 57.163 55.803 -0.101 0.000 0.840 37 Q CB -0.364 28.238 28.738 -0.226 0.000 0.898 37 Q HN 0.511 nan 8.270 nan 0.000 0.424 38 F N 0.675 120.600 119.950 -0.042 0.000 2.126 38 F HA -0.226 4.301 4.527 -0.001 0.000 0.299 38 F C 2.134 177.906 175.800 -0.048 0.000 1.096 38 F CA 1.034 59.004 58.000 -0.050 0.000 1.255 38 F CB -0.188 38.784 39.000 -0.047 0.000 0.997 38 F HN 0.027 nan 8.300 nan 0.000 0.479 39 I N 0.013 120.680 120.570 0.161 0.000 2.179 39 I HA -0.346 3.823 4.170 -0.001 0.000 0.242 39 I C 2.244 178.384 176.117 0.038 0.000 1.088 39 I CA 1.773 63.119 61.300 0.077 0.000 1.357 39 I CB -0.514 37.518 38.000 0.053 0.000 1.051 39 I HN 0.170 nan 8.210 nan 0.000 0.409 40 N N 1.033 119.745 118.700 0.020 0.000 2.120 40 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 40 N C 1.802 177.300 175.510 -0.021 0.000 1.024 40 N CA 1.669 54.718 53.050 -0.001 0.000 0.852 40 N CB -0.090 38.390 38.487 -0.012 0.000 1.003 40 N HN 0.320 nan 8.380 nan 0.000 0.424 41 A N 0.507 123.302 122.820 -0.042 0.000 1.877 41 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 41 A C 2.282 179.817 177.584 -0.081 0.000 1.186 41 A CA 1.120 53.109 52.037 -0.080 0.000 0.620 41 A CB -0.934 17.999 19.000 -0.112 0.000 0.822 41 A HN 0.374 nan 8.150 nan 0.000 0.443 42 L N -0.534 120.672 121.223 -0.028 0.000 2.191 42 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 42 L C 2.711 179.562 176.870 -0.033 0.000 1.103 42 L CA 0.920 55.740 54.840 -0.034 0.000 0.769 42 L CB -0.514 41.547 42.059 0.003 0.000 0.908 42 L HN 0.504 nan 8.230 nan 0.000 0.438 43 G N -0.085 108.708 108.800 -0.012 0.000 2.421 43 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.217 43 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.217 43 G C 1.583 176.494 174.900 0.018 0.000 1.143 43 G CA 0.394 45.498 45.100 0.008 0.000 0.784 43 G HN 0.293 nan 8.290 nan 0.000 0.541 44 I N -0.087 120.479 120.570 -0.006 0.000 2.315 44 I HA -0.082 4.088 4.170 -0.001 0.000 0.248 44 I C 2.527 178.652 176.117 0.013 0.000 1.117 44 I CA 0.286 61.610 61.300 0.040 0.000 1.404 44 I CB -0.122 37.880 38.000 0.003 0.000 1.071 44 I HN 0.120 nan 8.210 nan 0.000 0.419 45 L N 0.792 121.912 121.223 -0.172 0.000 2.017 45 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 45 L C 2.366 179.233 176.870 -0.004 0.000 1.073 45 L CA 1.944 56.640 54.840 -0.241 0.000 0.745 45 L CB -0.748 41.156 42.059 -0.257 0.000 0.894 45 L HN 0.172 nan 8.230 nan 0.000 0.432 46 E N -0.591 119.621 120.200 0.020 0.000 2.418 46 E HA -0.027 4.322 4.350 -0.001 0.000 0.197 46 E C 0.411 177.067 176.600 0.093 0.000 1.026 46 E CA 0.282 56.715 56.400 0.055 0.000 0.862 46 E CB -0.567 29.159 29.700 0.043 0.000 0.799 46 E HN 0.456 nan 8.360 nan 0.000 0.518 47 T N 1.898 116.524 114.554 0.120 0.000 2.819 47 T HA -0.158 4.191 4.350 -0.001 0.000 0.282 47 T C 0.880 175.601 174.700 0.035 0.000 1.013 47 T CA 0.279 62.421 62.100 0.070 0.000 1.159 47 T CB 0.170 69.032 68.868 -0.010 0.000 1.007 47 T HN 0.178 nan 8.240 nan 0.000 0.514 48 Y N 3.304 123.576 120.300 -0.048 0.000 2.139 48 Y HA -0.316 4.234 4.550 -0.001 0.000 0.282 48 Y C 2.468 178.293 175.900 -0.126 0.000 1.179 48 Y CA 2.411 60.464 58.100 -0.078 0.000 1.161 48 Y CB -0.513 37.922 38.460 -0.042 0.000 0.970 48 Y HN 0.943 nan 8.280 nan 0.000 0.511 49 H N -1.226 117.709 119.070 -0.224 0.000 2.394 49 H HA -0.279 4.276 4.556 -0.001 0.000 0.297 49 H C 1.362 176.370 175.328 -0.533 0.000 1.113 49 H CA 2.488 58.293 56.048 -0.405 0.000 1.277 49 H CB -0.599 28.813 29.762 -0.582 0.000 1.370 49 H HN 0.575 nan 8.280 nan 0.000 0.506 50 Y N -1.136 119.014 120.300 -0.251 0.000 2.502 50 Y HA 0.130 4.680 4.550 -0.001 0.000 0.295 50 Y C 2.027 177.785 175.900 -0.237 0.000 1.193 50 Y CA -0.282 57.476 58.100 -0.570 0.000 1.295 50 Y CB 0.445 38.692 38.460 -0.355 0.000 1.059 50 Y HN 0.269 nan 8.280 nan 0.000 0.514 51 G N 0.318 109.023 108.800 -0.157 0.000 3.414 51 G HA2 0.079 4.038 3.960 -0.001 0.000 0.258 51 G HA3 0.079 4.038 3.960 -0.001 0.000 0.258 51 G C -0.220 174.627 174.900 -0.089 0.000 1.348 51 G CA -0.024 44.989 45.100 -0.145 0.000 1.319 51 G HN 0.134 nan 8.290 nan 0.000 0.555 52 E N -0.368 119.894 120.200 0.104 0.000 2.212 52 E HA 0.449 4.798 4.350 -0.001 0.000 0.270 52 E C 1.178 177.830 176.600 0.087 0.000 0.956 52 E CA -0.701 55.745 56.400 0.078 0.000 0.825 52 E CB 1.271 31.047 29.700 0.128 0.000 1.167 52 E HN 0.019 nan 8.360 nan 0.000 0.400 53 K N 1.377 121.764 120.400 -0.021 0.000 2.160 53 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 53 K C 1.022 177.577 176.600 -0.076 0.000 1.047 53 K CA 1.500 57.766 56.287 -0.035 0.000 0.930 53 K CB 0.074 32.538 32.500 -0.059 0.000 0.720 53 K HN 0.403 nan 8.250 nan 0.000 0.450 54 E N -0.313 119.761 120.200 -0.210 0.000 2.401 54 E HA -0.143 4.207 4.350 -0.001 0.000 0.199 54 E C 0.677 177.082 176.600 -0.325 0.000 1.023 54 E CA 0.969 57.155 56.400 -0.356 0.000 0.859 54 E CB -0.044 29.249 29.700 -0.679 0.000 0.780 54 E HN 0.451 nan 8.360 nan 0.000 0.523 55 Y N -0.919 119.364 120.300 -0.028 0.000 2.458 55 Y HA 0.170 4.719 4.550 -0.001 0.000 0.256 55 Y C 1.828 177.752 175.900 0.041 0.000 1.159 55 Y CA -0.301 57.803 58.100 0.008 0.000 1.261 55 Y CB 0.325 38.828 38.460 0.073 0.000 1.119 55 Y HN -0.144 nan 8.280 nan 0.000 0.524 56 K N 1.218 121.704 120.400 0.142 0.000 2.034 56 K HA -0.227 4.093 4.320 -0.001 0.000 0.214 56 K C 1.215 177.874 176.600 0.098 0.000 1.051 56 K CA 2.472 58.821 56.287 0.102 0.000 0.931 56 K CB -0.244 32.286 32.500 0.051 0.000 0.715 56 K HN 0.168 nan 8.250 nan 0.000 0.446 57 D N -0.566 119.878 120.400 0.074 0.000 2.183 57 D HA -0.037 4.602 4.640 -0.001 0.000 0.203 57 D C 1.750 178.109 176.300 0.100 0.000 0.969 57 D CA 1.250 55.292 54.000 0.069 0.000 0.842 57 D CB -0.237 40.587 40.800 0.039 0.000 0.957 57 D HN 0.370 nan 8.370 nan 0.000 0.484 58 A N 1.313 124.208 122.820 0.125 0.000 1.898 58 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 58 A C 2.081 179.863 177.584 0.329 0.000 1.181 58 A CA 1.222 53.364 52.037 0.176 0.000 0.620 58 A CB -0.260 18.778 19.000 0.063 0.000 0.819 58 A HN 0.090 nan 8.150 nan 0.000 0.442 59 K N -0.427 120.157 120.400 0.306 0.000 2.025 59 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 59 K C 1.535 178.185 176.600 0.083 0.000 1.049 59 K CA 1.399 57.794 56.287 0.179 0.000 0.933 59 K CB -0.311 32.276 32.500 0.145 0.000 0.714 59 K HN 0.369 nan 8.250 nan 0.000 0.438 60 D N 0.962 121.419 120.400 0.095 0.000 2.123 60 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 60 D C 1.775 178.127 176.300 0.086 0.000 0.992 60 D CA 1.121 55.170 54.000 0.081 0.000 0.833 60 D CB -0.052 40.794 40.800 0.076 0.000 0.954 60 D HN 0.158 nan 8.370 nan 0.000 0.455 61 K N 0.277 120.733 120.400 0.093 0.000 2.026 61 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 61 K C 2.118 178.763 176.600 0.076 0.000 1.048 61 K CA 0.662 57.003 56.287 0.089 0.000 0.929 61 K CB -0.216 32.342 32.500 0.096 0.000 0.713 61 K HN 0.059 nan 8.250 nan 0.000 0.439 62 L N 1.212 122.474 121.223 0.064 0.000 2.056 62 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 62 L C 2.388 179.233 176.870 -0.042 0.000 1.078 62 L CA 1.579 56.407 54.840 -0.020 0.000 0.749 62 L CB -0.597 41.346 42.059 -0.194 0.000 0.901 62 L HN 0.242 nan 8.230 nan 0.000 0.433 63 M N -0.656 118.924 119.600 -0.034 0.000 2.080 63 M HA -0.196 4.284 4.480 -0.001 0.000 0.260 63 M C 2.112 178.415 176.300 0.005 0.000 1.068 63 M CA 2.425 57.707 55.300 -0.030 0.000 1.109 63 M CB -0.997 31.601 32.600 -0.005 0.000 1.342 63 M HN 0.289 nan 8.290 nan 0.000 0.405 64 T N 0.657 115.272 114.554 0.102 0.000 2.803 64 T HA -0.115 4.234 4.350 -0.001 0.000 0.269 64 T C 1.919 176.710 174.700 0.151 0.000 1.052 64 T CA 1.154 63.390 62.100 0.226 0.000 1.136 64 T CB -0.190 68.811 68.868 0.221 0.000 0.864 64 T HN 0.319 nan 8.240 nan 0.000 0.467 65 R N 0.560 121.105 120.500 0.076 0.000 2.075 65 R HA 0.193 4.533 4.340 -0.001 0.000 0.226 65 R C 2.442 178.766 176.300 0.041 0.000 1.114 65 R CA 0.803 56.933 56.100 0.050 0.000 0.972 65 R CB -0.816 29.494 30.300 0.016 0.000 0.869 65 R HN 0.440 nan 8.270 nan 0.000 0.437 66 I N 1.009 121.591 120.570 0.020 0.000 2.179 66 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 66 I C 2.294 178.490 176.117 0.130 0.000 1.088 66 I CA 1.211 62.561 61.300 0.084 0.000 1.357 66 I CB -0.340 37.694 38.000 0.056 0.000 1.051 66 I HN 0.031 nan 8.210 nan 0.000 0.409 67 L N 0.459 121.639 121.223 -0.071 0.000 2.131 67 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 67 L C 2.644 179.458 176.870 -0.093 0.000 1.092 67 L CA 1.355 56.035 54.840 -0.266 0.000 0.759 67 L CB -1.124 40.383 42.059 -0.920 0.000 0.903 67 L HN 0.346 nan 8.230 nan 0.000 0.435 68 G N -0.427 108.409 108.800 0.060 0.000 2.408 68 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 68 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 68 G C 1.475 176.485 174.900 0.184 0.000 1.150 68 G CA 0.295 45.497 45.100 0.169 0.000 0.776 68 G HN 0.271 nan 8.290 nan 0.000 0.542 69 E N 0.735 121.061 120.200 0.209 0.000 2.216 69 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 69 E C 1.973 178.821 176.600 0.414 0.000 0.988 69 E CA 0.473 57.051 56.400 0.296 0.000 0.834 69 E CB -0.279 29.541 29.700 0.200 0.000 0.772 69 E HN 0.476 nan 8.360 nan 0.000 0.479 70 D N 0.993 121.563 120.400 0.283 0.000 2.097 70 D HA -0.209 4.430 4.640 -0.001 0.000 0.195 70 D C 1.895 178.179 176.300 -0.027 0.000 0.989 70 D CA 1.213 55.127 54.000 -0.143 0.000 0.827 70 D CB 0.322 40.911 40.800 -0.352 0.000 0.966 70 D HN 0.023 nan 8.370 nan 0.000 0.456 71 Q N -0.268 119.557 119.800 0.041 0.000 2.135 71 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 71 Q C 2.070 178.127 176.000 0.093 0.000 0.981 71 Q CA 1.412 57.255 55.803 0.066 0.000 0.856 71 Q CB -0.919 27.893 28.738 0.123 0.000 0.902 71 Q HN 0.525 nan 8.270 nan 0.000 0.425 72 Y N -0.610 119.728 120.300 0.064 0.000 2.128 72 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 72 Y C 1.549 177.482 175.900 0.055 0.000 1.154 72 Y CA 1.542 59.680 58.100 0.063 0.000 1.149 72 Y CB -0.211 38.292 38.460 0.072 0.000 0.976 72 Y HN 0.220 nan 8.280 nan 0.000 0.505 73 L N -0.349 120.908 121.223 0.056 0.000 2.027 73 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 73 L C 2.376 179.208 176.870 -0.064 0.000 1.074 73 L CA 1.429 56.260 54.840 -0.014 0.000 0.745 73 L CB -1.583 40.524 42.059 0.081 0.000 0.898 73 L HN 0.434 nan 8.230 nan 0.000 0.433 74 L N -0.342 120.860 121.223 -0.036 0.000 2.042 74 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 74 L C 2.493 179.384 176.870 0.035 0.000 1.076 74 L CA 1.818 56.669 54.840 0.018 0.000 0.749 74 L CB -0.637 41.432 42.059 0.017 0.000 0.893 74 L HN 0.311 nan 8.230 nan 0.000 0.432 75 E N -0.667 119.510 120.200 -0.038 0.000 2.106 75 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 75 E C 2.225 178.782 176.600 -0.073 0.000 0.984 75 E CA 0.974 57.345 56.400 -0.048 0.000 0.806 75 E CB -0.110 29.550 29.700 -0.068 0.000 0.750 75 E HN 0.274 nan 8.360 nan 0.000 0.458 76 R N 0.516 120.907 120.500 -0.182 0.000 2.081 76 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 76 R C 2.313 178.627 176.300 0.023 0.000 1.131 76 R CA 1.435 57.441 56.100 -0.156 0.000 0.960 76 R CB -0.623 29.512 30.300 -0.275 0.000 0.856 76 R HN 0.249 nan 8.270 nan 0.000 0.436 77 K N 1.267 121.715 120.400 0.080 0.000 2.057 77 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 77 K C 1.880 178.707 176.600 0.378 0.000 1.049 77 K CA 1.477 57.901 56.287 0.228 0.000 0.931 77 K CB 0.079 32.668 32.500 0.148 0.000 0.714 77 K HN 0.049 nan 8.250 nan 0.000 0.440 78 K N 0.163 120.759 120.400 0.327 0.000 2.026 78 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 78 K C 2.046 178.752 176.600 0.178 0.000 1.048 78 K CA 1.473 57.918 56.287 0.264 0.000 0.929 78 K CB -0.084 32.446 32.500 0.050 0.000 0.713 78 K HN -0.017 nan 8.250 nan 0.000 0.439 79 V N 1.782 121.762 119.914 0.110 0.000 2.295 79 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 79 V C 2.220 178.377 176.094 0.104 0.000 1.049 79 V CA 1.743 64.090 62.300 0.078 0.000 1.024 79 V CB -0.475 31.371 31.823 0.038 0.000 0.648 79 V HN 0.356 nan 8.190 nan 0.000 0.447 80 Q N -1.476 118.414 119.800 0.151 0.000 2.167 80 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 80 Q C 2.172 178.236 176.000 0.105 0.000 0.970 80 Q CA 1.901 57.817 55.803 0.190 0.000 0.855 80 Q CB -0.266 28.648 28.738 0.294 0.000 0.911 80 Q HN 0.772 nan 8.270 nan 0.000 0.438 81 Y N 1.640 121.854 120.300 -0.142 0.000 2.224 81 Y HA -0.238 4.311 4.550 -0.001 0.000 0.289 81 Y C 2.015 177.848 175.900 -0.112 0.000 1.146 81 Y CA 1.564 59.378 58.100 -0.477 0.000 1.182 81 Y CB 0.130 38.455 38.460 -0.225 0.000 0.983 81 Y HN 0.017 nan 8.280 nan 0.000 0.524 82 E N 0.273 120.452 120.200 -0.034 0.000 2.077 82 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 82 E C 2.080 178.621 176.600 -0.099 0.000 0.989 82 E CA 1.481 57.834 56.400 -0.079 0.000 0.800 82 E CB -0.157 29.546 29.700 0.005 0.000 0.746 82 E HN 0.388 nan 8.360 nan 0.000 0.452 83 E N -0.767 119.415 120.200 -0.029 0.000 2.107 83 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 83 E C 1.948 178.542 176.600 -0.009 0.000 0.982 83 E CA 0.644 57.045 56.400 0.001 0.000 0.809 83 E CB -0.475 29.260 29.700 0.059 0.000 0.756 83 E HN 0.415 nan 8.360 nan 0.000 0.459 84 Y N 1.972 122.174 120.300 -0.162 0.000 2.145 84 Y HA -0.210 4.339 4.550 -0.001 0.000 0.286 84 Y C 2.034 177.829 175.900 -0.175 0.000 1.145 84 Y CA 1.874 59.883 58.100 -0.152 0.000 1.148 84 Y CB -0.128 38.165 38.460 -0.278 0.000 0.981 84 Y HN -0.111 nan 8.280 nan 0.000 0.507 85 K N 0.418 120.476 120.400 -0.570 0.000 2.032 85 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 85 K C 2.041 178.472 176.600 -0.282 0.000 1.048 85 K CA 2.222 58.172 56.287 -0.562 0.000 0.927 85 K CB -0.146 32.086 32.500 -0.448 0.000 0.712 85 K HN 0.327 nan 8.250 nan 0.000 0.441 86 K N 0.584 120.876 120.400 -0.180 0.000 2.148 86 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 86 K C 2.041 178.597 176.600 -0.073 0.000 1.050 86 K CA 0.717 56.950 56.287 -0.091 0.000 0.942 86 K CB -0.025 32.442 32.500 -0.054 0.000 0.724 86 K HN 0.129 nan 8.250 nan 0.000 0.446 87 L N 0.239 121.406 121.223 -0.093 0.000 2.072 87 L HA -0.173 4.167 4.340 -0.001 0.000 0.205 87 L C 2.374 179.212 176.870 -0.054 0.000 1.079 87 L CA 1.426 56.240 54.840 -0.043 0.000 0.752 87 L CB -0.298 41.764 42.059 0.005 0.000 0.906 87 L HN 0.199 nan 8.230 nan 0.000 0.436 88 Y N 1.203 121.313 120.300 -0.317 0.000 2.165 88 Y HA -0.355 4.195 4.550 -0.001 0.000 0.286 88 Y C 2.748 178.614 175.900 -0.058 0.000 1.155 88 Y CA 2.372 60.320 58.100 -0.253 0.000 1.164 88 Y CB -0.158 37.982 38.460 -0.534 0.000 0.978 88 Y HN 0.091 nan 8.280 nan 0.000 0.513 89 K N 0.590 120.982 120.400 -0.014 0.000 2.057 89 K HA -0.259 4.060 4.320 -0.001 0.000 0.207 89 K C 2.334 178.877 176.600 -0.095 0.000 1.049 89 K CA 1.873 58.135 56.287 -0.042 0.000 0.931 89 K CB -0.252 32.248 32.500 -0.000 0.000 0.714 89 K HN 0.336 nan 8.250 nan 0.000 0.440 90 K N -0.332 120.032 120.400 -0.060 0.000 2.057 90 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 90 K C 2.174 178.741 176.600 -0.054 0.000 1.050 90 K CA 1.335 57.595 56.287 -0.046 0.000 0.935 90 K CB -0.313 32.178 32.500 -0.014 0.000 0.715 90 K HN 0.226 nan 8.250 nan 0.000 0.439 91 Y N 1.656 121.841 120.300 -0.191 0.000 2.165 91 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 91 Y C 1.812 177.565 175.900 -0.245 0.000 1.155 91 Y CA 1.657 59.637 58.100 -0.200 0.000 1.164 91 Y CB 0.058 38.380 38.460 -0.230 0.000 0.978 91 Y HN -0.066 nan 8.280 nan 0.000 0.513 92 K N 0.815 120.993 120.400 -0.370 0.000 2.057 92 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 92 K C 1.875 178.306 176.600 -0.283 0.000 1.050 92 K CA 1.798 57.839 56.287 -0.410 0.000 0.935 92 K CB -0.375 31.916 32.500 -0.349 0.000 0.715 92 K HN 0.590 nan 8.250 nan 0.000 0.439 93 E N 0.477 120.559 120.200 -0.195 0.000 2.333 93 E HA -0.156 4.193 4.350 -0.001 0.000 0.198 93 E C 1.387 177.896 176.600 -0.150 0.000 1.007 93 E CA 0.815 57.133 56.400 -0.137 0.000 0.845 93 E CB 0.104 29.750 29.700 -0.091 0.000 0.766 93 E HN 0.430 nan 8.360 nan 0.000 0.507 94 E N 0.071 120.148 120.200 -0.205 0.000 2.364 94 E HA 0.036 4.386 4.350 -0.001 0.000 0.196 94 E C 0.003 176.457 176.600 -0.243 0.000 0.990 94 E CA 0.189 56.477 56.400 -0.187 0.000 0.886 94 E CB 0.323 29.937 29.700 -0.145 0.000 0.866 94 E HN 0.094 nan 8.360 nan 0.000 0.493 95 N N 1.166 119.633 118.700 -0.388 0.000 2.723 95 N HA 0.076 4.815 4.740 -0.001 0.000 0.290 95 N C -2.166 173.153 175.510 -0.318 0.000 1.882 95 N CA -1.036 51.784 53.050 -0.384 0.000 0.851 95 N CB 1.073 39.188 38.487 -0.620 0.000 1.234 95 N HN -0.019 nan 8.380 nan 0.000 0.491 96 P HA -0.199 nan 4.420 nan 0.000 0.220 96 P C 0.917 178.157 177.300 -0.099 0.000 1.144 96 P CA 1.421 64.436 63.100 -0.141 0.000 0.800 96 P CB 0.123 31.762 31.700 -0.101 0.000 0.772 97 T N -4.817 109.681 114.554 -0.094 0.000 3.107 97 T HA 0.128 4.477 4.350 -0.001 0.000 0.249 97 T C 0.868 175.545 174.700 -0.038 0.000 1.096 97 T CA -0.321 61.747 62.100 -0.052 0.000 1.012 97 T CB -0.596 68.248 68.868 -0.040 0.000 0.977 97 T HN -0.030 nan 8.240 nan 0.000 0.527 98 S N 0.463 116.122 115.700 -0.068 0.000 2.576 98 S HA 0.358 4.828 4.470 -0.001 0.000 0.276 98 S C 0.748 175.379 174.600 0.052 0.000 1.339 98 S CA -0.533 57.664 58.200 -0.005 0.000 1.039 98 S CB 0.829 64.009 63.200 -0.032 0.000 0.902 98 S HN 0.297 nan 8.310 nan 0.000 0.516 99 K N 2.085 122.540 120.400 0.092 0.000 2.358 99 K HA 0.194 4.514 4.320 -0.001 0.000 0.200 99 K C -0.042 176.650 176.600 0.153 0.000 1.030 99 K CA 0.048 56.397 56.287 0.103 0.000 1.097 99 K CB 0.212 32.757 32.500 0.075 0.000 0.862 99 K HN 0.610 nan 8.250 nan 0.000 0.534 100 V N 0.336 120.374 119.914 0.207 0.000 2.617 100 V HA 0.067 4.186 4.120 -0.001 0.000 0.304 100 V C -0.106 176.183 176.094 0.325 0.000 1.040 100 V CA -0.355 62.092 62.300 0.245 0.000 1.149 100 V CB 0.307 32.294 31.823 0.274 0.000 0.914 100 V HN 0.067 nan 8.190 nan 0.000 0.487 101 K N 4.998 125.535 120.400 0.229 0.000 2.130 101 K HA 0.463 4.782 4.320 -0.001 0.000 0.268 101 K C -0.099 176.522 176.600 0.035 0.000 0.983 101 K CA -0.746 55.637 56.287 0.161 0.000 0.893 101 K CB 1.723 34.275 32.500 0.087 0.000 1.066 101 K HN 0.869 nan 8.250 nan 0.000 0.450 102 M N 2.800 122.188 119.600 -0.353 0.000 2.238 102 M HA 0.023 4.502 4.480 -0.001 0.000 0.350 102 M C -0.219 176.041 176.300 -0.067 0.000 1.321 102 M CA 0.468 55.380 55.300 -0.646 0.000 1.097 102 M CB 0.393 32.328 32.600 -1.108 0.000 1.713 102 M HN 0.379 nan 8.290 nan 0.000 0.455 103 K N 2.436 122.954 120.400 0.196 0.000 2.319 103 K HA 0.140 4.460 4.320 -0.001 0.000 0.265 103 K C 0.282 177.069 176.600 0.311 0.000 1.000 103 K CA -0.060 56.354 56.287 0.211 0.000 0.943 103 K CB 0.612 33.214 32.500 0.169 0.000 0.950 103 K HN 0.704 nan 8.250 nan 0.000 0.485 104 T N -1.069 113.597 114.554 0.187 0.000 2.816 104 T HA 0.084 4.433 4.350 -0.001 0.000 0.282 104 T C 1.023 175.710 174.700 -0.022 0.000 0.993 104 T CA -0.625 61.573 62.100 0.163 0.000 0.994 104 T CB 0.373 69.278 68.868 0.062 0.000 1.025 104 T HN 0.507 nan 8.240 nan 0.000 0.529 105 F N 0.925 120.552 119.950 -0.537 0.000 2.126 105 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 105 F C 1.934 177.508 175.800 -0.376 0.000 1.096 105 F CA 1.718 59.106 58.000 -1.019 0.000 1.255 105 F CB -0.496 37.996 39.000 -0.847 0.000 0.997 105 F HN 0.621 nan 8.300 nan 0.000 0.479 106 D N -0.417 119.854 120.400 -0.215 0.000 2.269 106 D HA -0.147 4.493 4.640 -0.001 0.000 0.208 106 D C 1.923 178.100 176.300 -0.205 0.000 0.963 106 D CA 1.020 54.888 54.000 -0.221 0.000 0.864 106 D CB -0.130 40.634 40.800 -0.060 0.000 0.936 106 D HN 0.548 nan 8.370 nan 0.000 0.505 107 Q N -0.513 119.204 119.800 -0.137 0.000 2.250 107 Q HA -0.033 4.306 4.340 -0.001 0.000 0.200 107 Q C 0.588 176.519 176.000 -0.115 0.000 0.941 107 Q CA -0.055 55.691 55.803 -0.095 0.000 0.872 107 Q CB 0.125 28.847 28.738 -0.026 0.000 0.965 107 Q HN 0.274 nan 8.270 nan 0.000 0.480 108 Y N 2.319 122.452 120.300 -0.279 0.000 2.607 108 Y HA -0.042 4.507 4.550 -0.001 0.000 0.348 108 Y C 0.099 175.807 175.900 -0.321 0.000 1.261 108 Y CA 0.359 58.283 58.100 -0.294 0.000 1.480 108 Y CB 0.591 38.914 38.460 -0.228 0.000 1.358 108 Y HN -0.067 nan 8.280 nan 0.000 0.630 109 T N 3.415 117.410 114.554 -0.931 0.000 2.903 109 T HA 0.485 4.834 4.350 -0.001 0.000 0.299 109 T C -0.572 173.596 174.700 -0.888 0.000 1.093 109 T CA -0.984 60.716 62.100 -0.668 0.000 1.002 109 T CB 1.010 69.626 68.868 -0.418 0.000 1.127 109 T HN 0.619 nan 8.240 nan 0.000 0.488 110 I N 2.165 122.468 120.570 -0.444 0.000 2.821 110 I HA -0.016 4.154 4.170 -0.001 0.000 0.294 110 I C 1.382 177.335 176.117 -0.274 0.000 1.210 110 I CA 0.527 61.667 61.300 -0.267 0.000 1.430 110 I CB 0.464 38.399 38.000 -0.109 0.000 1.356 110 I HN 0.825 nan 8.210 nan 0.000 0.563 111 E N 3.294 123.384 120.200 -0.183 0.000 2.447 111 E HA 0.068 4.417 4.350 -0.001 0.000 0.204 111 E C -0.662 175.921 176.600 -0.029 0.000 0.977 111 E CA 0.133 56.468 56.400 -0.108 0.000 0.950 111 E CB 0.498 30.178 29.700 -0.033 0.000 0.975 111 E HN 0.573 nan 8.360 nan 0.000 0.496 112 D N 0.852 121.252 120.400 -0.000 0.000 2.502 112 D HA 0.489 5.129 4.640 -0.001 0.000 0.249 112 D C -1.103 175.203 176.300 0.010 0.000 1.092 112 D CA -0.438 53.570 54.000 0.012 0.000 0.839 112 D CB 2.306 43.124 40.800 0.030 0.000 1.264 112 D HN -0.105 nan 8.370 nan 0.000 0.511 113 L N 1.359 122.591 121.223 0.015 0.000 2.556 113 L HA 0.539 4.879 4.340 -0.001 0.000 0.257 113 L C -0.886 176.011 176.870 0.045 0.000 0.955 113 L CA -0.293 54.572 54.840 0.042 0.000 0.850 113 L CB 2.226 44.313 42.059 0.047 0.000 1.398 113 L HN 0.487 nan 8.230 nan 0.000 0.412 114 T N 0.611 115.206 114.554 0.068 0.000 2.932 114 T HA 0.394 4.743 4.350 -0.001 0.000 0.289 114 T C 0.995 175.754 174.700 0.099 0.000 1.039 114 T CA -0.860 61.278 62.100 0.064 0.000 1.024 114 T CB 1.237 70.138 68.868 0.056 0.000 1.090 114 T HN 0.533 nan 8.240 nan 0.000 0.496 115 M N 0.549 120.203 119.600 0.089 0.000 2.159 115 M HA 0.005 4.484 4.480 -0.001 0.000 0.263 115 M C 2.355 178.734 176.300 0.132 0.000 1.063 115 M CA 1.304 56.683 55.300 0.132 0.000 1.110 115 M CB -1.271 31.382 32.600 0.088 0.000 1.374 115 M HN 0.703 nan 8.290 nan 0.000 0.411 116 R N 0.410 120.959 120.500 0.082 0.000 2.094 116 R HA -0.183 4.157 4.340 -0.001 0.000 0.239 116 R C 2.051 178.374 176.300 0.040 0.000 1.137 116 R CA 1.655 57.787 56.100 0.053 0.000 0.943 116 R CB -0.563 29.762 30.300 0.042 0.000 0.850 116 R HN 0.570 nan 8.270 nan 0.000 0.433 117 E N -0.478 119.758 120.200 0.060 0.000 2.058 117 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 117 E C 1.889 178.511 176.600 0.036 0.000 0.997 117 E CA 1.557 57.984 56.400 0.045 0.000 0.801 117 E CB -0.357 29.426 29.700 0.138 0.000 0.746 117 E HN 0.355 nan 8.360 nan 0.000 0.450 118 Y N 2.059 122.364 120.300 0.009 0.000 2.114 118 Y HA -0.243 4.307 4.550 -0.001 0.000 0.284 118 Y C 1.711 177.597 175.900 -0.023 0.000 1.143 118 Y CA 2.110 60.210 58.100 -0.001 0.000 1.135 118 Y CB -0.356 38.105 38.460 0.002 0.000 0.980 118 Y HN 0.005 nan 8.280 nan 0.000 0.499 119 N N -0.202 118.492 118.700 -0.010 0.000 2.120 119 N HA -0.184 4.555 4.740 -0.001 0.000 0.188 119 N C 1.690 177.107 175.510 -0.155 0.000 1.024 119 N CA 1.427 54.428 53.050 -0.082 0.000 0.852 119 N CB -0.177 38.335 38.487 0.042 0.000 1.003 119 N HN 0.504 nan 8.380 nan 0.000 0.424 120 E N 0.739 120.864 120.200 -0.125 0.000 2.072 120 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 120 E C 2.004 178.484 176.600 -0.200 0.000 0.985 120 E CA 0.647 56.960 56.400 -0.145 0.000 0.801 120 E CB -0.001 29.616 29.700 -0.138 0.000 0.750 120 E HN 0.296 nan 8.360 nan 0.000 0.452 121 L N 0.565 121.647 121.223 -0.234 0.000 2.012 121 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 121 L C 2.589 179.272 176.870 -0.311 0.000 1.073 121 L CA 1.409 56.102 54.840 -0.247 0.000 0.748 121 L CB -0.601 41.346 42.059 -0.187 0.000 0.891 121 L HN 0.180 nan 8.230 nan 0.000 0.431 122 T N -1.221 113.088 114.554 -0.408 0.000 2.684 122 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 122 T C 1.857 176.401 174.700 -0.260 0.000 1.036 122 T CA 1.378 63.233 62.100 -0.409 0.000 1.148 122 T CB -0.187 68.353 68.868 -0.547 0.000 0.863 122 T HN 0.284 nan 8.240 nan 0.000 0.436 123 E N 0.943 121.019 120.200 -0.207 0.000 2.072 123 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 123 E C 2.494 179.016 176.600 -0.129 0.000 0.985 123 E CA 1.051 57.369 56.400 -0.137 0.000 0.801 123 E CB -0.352 29.285 29.700 -0.105 0.000 0.750 123 E HN 0.393 nan 8.360 nan 0.000 0.452 124 S N 0.116 115.727 115.700 -0.148 0.000 2.356 124 S HA -0.100 4.370 4.470 -0.001 0.000 0.223 124 S C 2.246 176.764 174.600 -0.135 0.000 1.032 124 S CA 1.123 59.247 58.200 -0.126 0.000 1.005 124 S CB -0.251 62.870 63.200 -0.131 0.000 0.867 124 S HN 0.296 nan 8.310 nan 0.000 0.449 125 L N 1.008 122.111 121.223 -0.200 0.000 2.083 125 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 125 L C 2.709 179.490 176.870 -0.149 0.000 1.083 125 L CA 1.571 56.281 54.840 -0.216 0.000 0.752 125 L CB -0.466 41.377 42.059 -0.359 0.000 0.899 125 L HN 0.350 nan 8.230 nan 0.000 0.433 126 K N -0.203 120.115 120.400 -0.136 0.000 2.026 126 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 126 K C 2.443 179.010 176.600 -0.055 0.000 1.048 126 K CA 1.679 57.912 56.287 -0.089 0.000 0.929 126 K CB -0.106 32.343 32.500 -0.085 0.000 0.713 126 K HN 0.129 nan 8.250 nan 0.000 0.439 127 S N -0.078 115.588 115.700 -0.057 0.000 2.382 127 S HA -0.129 4.341 4.470 -0.001 0.000 0.228 127 S C 1.989 176.579 174.600 -0.016 0.000 1.027 127 S CA 1.260 59.441 58.200 -0.033 0.000 0.991 127 S CB -0.312 62.865 63.200 -0.038 0.000 0.823 127 S HN 0.444 nan 8.310 nan 0.000 0.469 128 A N 0.766 123.568 122.820 -0.029 0.000 1.902 128 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 128 A C 2.360 179.960 177.584 0.026 0.000 1.181 128 A CA 1.724 53.757 52.037 -0.007 0.000 0.623 128 A CB -0.995 17.983 19.000 -0.035 0.000 0.818 128 A HN 0.476 nan 8.150 nan 0.000 0.443 129 V N -0.201 119.714 119.914 0.001 0.000 2.427 129 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 129 V C 2.461 178.615 176.094 0.099 0.000 1.051 129 V CA 2.328 64.654 62.300 0.044 0.000 1.048 129 V CB -0.615 31.205 31.823 -0.005 0.000 0.666 129 V HN 0.536 nan 8.190 nan 0.000 0.456 130 K N -0.074 120.354 120.400 0.046 0.000 2.026 130 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 130 K C 1.912 178.537 176.600 0.040 0.000 1.048 130 K CA 1.829 58.138 56.287 0.037 0.000 0.929 130 K CB -0.258 32.249 32.500 0.012 0.000 0.713 130 K HN 0.431 nan 8.250 nan 0.000 0.439 131 D N -0.111 120.317 120.400 0.047 0.000 2.144 131 D HA -0.171 4.469 4.640 -0.001 0.000 0.199 131 D C 1.588 177.921 176.300 0.055 0.000 0.984 131 D CA 0.825 54.849 54.000 0.040 0.000 0.834 131 D CB -0.180 40.646 40.800 0.044 0.000 0.955 131 D HN 0.111 nan 8.370 nan 0.000 0.465 132 F N 1.752 121.674 119.950 -0.047 0.000 2.134 132 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 132 F C 2.117 177.867 175.800 -0.083 0.000 1.097 132 F CA 1.350 59.305 58.000 -0.074 0.000 1.264 132 F CB -0.060 38.879 39.000 -0.101 0.000 1.001 132 F HN -0.122 nan 8.300 nan 0.000 0.479 133 E N 0.010 120.174 120.200 -0.060 0.000 2.153 133 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 133 E C 2.112 178.624 176.600 -0.146 0.000 0.988 133 E CA 1.271 57.592 56.400 -0.132 0.000 0.811 133 E CB -0.040 29.667 29.700 0.011 0.000 0.746 133 E HN 0.440 nan 8.360 nan 0.000 0.466 134 K N 0.481 120.824 120.400 -0.096 0.000 2.031 134 K HA -0.122 4.197 4.320 -0.001 0.000 0.205 134 K C 1.714 178.252 176.600 -0.104 0.000 1.049 134 K CA 1.334 57.578 56.287 -0.072 0.000 0.939 134 K CB 0.034 32.511 32.500 -0.038 0.000 0.717 134 K HN 0.019 nan 8.250 nan 0.000 0.438 135 D N 0.591 120.905 120.400 -0.144 0.000 2.149 135 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 135 D C 1.881 178.073 176.300 -0.180 0.000 0.990 135 D CA 0.910 54.822 54.000 -0.147 0.000 0.839 135 D CB -0.240 40.470 40.800 -0.149 0.000 0.948 135 D HN -0.060 nan 8.370 nan 0.000 0.460 136 V N 0.694 120.419 119.914 -0.316 0.000 2.358 136 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 136 V C 2.436 178.518 176.094 -0.021 0.000 1.047 136 V CA 1.641 63.820 62.300 -0.202 0.000 1.035 136 V CB -0.368 31.192 31.823 -0.439 0.000 0.658 136 V HN 0.210 nan 8.190 nan 0.000 0.452 137 E N -0.012 120.160 120.200 -0.047 0.000 2.077 137 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 137 E C 2.199 178.801 176.600 0.004 0.000 0.989 137 E CA 1.580 57.980 56.400 0.001 0.000 0.800 137 E CB -0.134 29.559 29.700 -0.011 0.000 0.746 137 E HN 0.603 nan 8.360 nan 0.000 0.452 138 I N 1.056 121.613 120.570 -0.020 0.000 2.179 138 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 138 I C 2.327 178.439 176.117 -0.008 0.000 1.088 138 I CA 0.626 61.915 61.300 -0.018 0.000 1.357 138 I CB -0.233 37.749 38.000 -0.030 0.000 1.051 138 I HN 0.238 nan 8.210 nan 0.000 0.409 139 I N 0.878 121.439 120.570 -0.015 0.000 2.151 139 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 139 I C 2.319 178.467 176.117 0.051 0.000 1.080 139 I CA 1.941 63.235 61.300 -0.011 0.000 1.339 139 I CB -1.147 36.761 38.000 -0.154 0.000 1.039 139 I HN 0.382 nan 8.210 nan 0.000 0.409 140 E N 0.267 120.507 120.200 0.066 0.000 2.418 140 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 140 E C 1.665 178.316 176.600 0.084 0.000 1.026 140 E CA 0.321 56.786 56.400 0.108 0.000 0.862 140 E CB -0.003 29.792 29.700 0.159 0.000 0.799 140 E HN 0.494 nan 8.360 nan 0.000 0.518 141 N N 1.129 119.855 118.700 0.044 0.000 2.333 141 N HA -0.111 4.628 4.740 -0.001 0.000 0.178 141 N C 1.554 177.053 175.510 -0.018 0.000 1.018 141 N CA 0.763 53.825 53.050 0.020 0.000 0.882 141 N CB 0.116 38.605 38.487 0.003 0.000 0.984 141 N HN 0.343 nan 8.380 nan 0.000 0.434 142 Q N -0.090 119.673 119.800 -0.062 0.000 2.280 142 Q HA 0.036 4.376 4.340 -0.001 0.000 0.202 142 Q C -0.559 175.179 176.000 -0.436 0.000 0.903 142 Q CA 0.510 56.184 55.803 -0.215 0.000 0.948 142 Q CB 0.196 28.785 28.738 -0.247 0.000 1.058 142 Q HN 0.198 nan 8.270 nan 0.000 0.493 143 H N 0.567 119.630 119.070 -0.011 0.000 2.750 143 H HA 0.044 4.599 4.556 -0.001 0.000 0.261 143 H C -0.184 175.204 175.328 0.100 0.000 1.387 143 H CA -0.085 55.971 56.048 0.012 0.000 1.557 143 H CB 0.193 29.922 29.762 -0.054 0.000 1.756 143 H HN 0.541 nan 8.280 nan 0.000 0.580 144 H N 0.720 119.815 119.070 0.042 0.000 2.460 144 H HA -0.139 4.417 4.556 -0.001 0.000 0.297 144 H C 0.981 176.315 175.328 0.010 0.000 1.103 144 H CA 1.678 57.741 56.048 0.026 0.000 1.292 144 H CB 0.394 30.165 29.762 0.016 0.000 1.376 144 H HN 0.343 nan 8.280 nan 0.000 0.531 145 D N 1.306 121.748 120.400 0.070 0.000 2.371 145 D HA -0.111 4.528 4.640 -0.001 0.000 0.221 145 D C 1.720 177.939 176.300 -0.136 0.000 0.986 145 D CA 0.383 54.285 54.000 -0.163 0.000 0.899 145 D CB -0.251 40.524 40.800 -0.041 0.000 0.902 145 D HN 0.551 nan 8.370 nan 0.000 0.530 146 L N -1.207 119.997 121.223 -0.031 0.000 2.554 146 L HA 0.142 4.481 4.340 -0.001 0.000 0.225 146 L C 0.897 177.826 176.870 0.099 0.000 1.104 146 L CA -0.434 54.404 54.840 -0.004 0.000 0.866 146 L CB -0.006 42.069 42.059 0.026 0.000 1.047 146 L HN -0.169 nan 8.230 nan 0.000 0.468 147 K N 2.241 122.666 120.400 0.042 0.000 2.451 147 K HA 0.133 4.453 4.320 -0.001 0.000 0.280 147 K C -2.323 174.286 176.600 0.015 0.000 1.020 147 K CA -1.701 54.624 56.287 0.063 0.000 1.008 147 K CB 0.399 32.923 32.500 0.041 0.000 0.917 147 K HN -0.212 nan 8.250 nan 0.000 0.478 148 P HA -0.028 nan 4.420 nan 0.000 0.266 148 P C -0.603 176.746 177.300 0.083 0.000 1.195 148 P CA 0.104 63.237 63.100 0.056 0.000 0.768 148 P CB 0.268 31.968 31.700 -0.000 0.000 0.838 149 F N 0.866 120.861 119.950 0.076 0.000 2.444 149 F HA 0.157 4.683 4.527 -0.001 0.000 0.331 149 F C 1.663 177.483 175.800 0.032 0.000 1.167 149 F CA -0.160 57.867 58.000 0.046 0.000 1.262 149 F CB -0.226 38.800 39.000 0.044 0.000 1.196 149 F HN 0.233 nan 8.300 nan 0.000 0.583 150 T N -1.697 113.004 114.554 0.244 0.000 2.788 150 T HA 0.093 4.443 4.350 -0.001 0.000 0.287 150 T C 0.869 175.623 174.700 0.089 0.000 1.007 150 T CA -0.725 61.447 62.100 0.120 0.000 1.005 150 T CB 0.647 69.557 68.868 0.071 0.000 1.012 150 T HN 0.468 nan 8.240 nan 0.000 0.530 151 D N 0.060 120.492 120.400 0.053 0.000 2.123 151 D HA -0.142 4.497 4.640 -0.001 0.000 0.196 151 D C 1.835 178.131 176.300 -0.006 0.000 0.992 151 D CA 1.471 55.489 54.000 0.031 0.000 0.833 151 D CB -0.158 40.656 40.800 0.023 0.000 0.954 151 D HN 0.856 nan 8.370 nan 0.000 0.455 152 E N -0.223 119.966 120.200 -0.019 0.000 2.051 152 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 152 E C 2.009 178.538 176.600 -0.118 0.000 0.991 152 E CA 0.770 57.140 56.400 -0.050 0.000 0.799 152 E CB 0.039 29.716 29.700 -0.037 0.000 0.748 152 E HN -0.016 nan 8.360 nan 0.000 0.449 153 M N 1.158 120.661 119.600 -0.162 0.000 2.108 153 M HA -0.166 4.314 4.480 -0.001 0.000 0.261 153 M C 2.004 177.923 176.300 -0.634 0.000 1.066 153 M CA 1.705 56.751 55.300 -0.424 0.000 1.107 153 M CB -0.386 31.965 32.600 -0.415 0.000 1.356 153 M HN 0.160 nan 8.290 nan 0.000 0.406 154 E N -0.568 119.455 120.200 -0.296 0.000 2.077 154 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 154 E C 1.971 178.522 176.600 -0.083 0.000 0.989 154 E CA 1.550 57.898 56.400 -0.086 0.000 0.800 154 E CB -0.165 29.613 29.700 0.129 0.000 0.746 154 E HN 0.656 nan 8.360 nan 0.000 0.452 155 E N 0.434 120.587 120.200 -0.078 0.000 2.077 155 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 155 E C 1.945 178.502 176.600 -0.070 0.000 0.989 155 E CA 1.220 57.590 56.400 -0.049 0.000 0.800 155 E CB 0.108 29.786 29.700 -0.037 0.000 0.746 155 E HN 0.153 nan 8.360 nan 0.000 0.452 156 K N -0.044 120.282 120.400 -0.123 0.000 2.097 156 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 156 K C 2.112 178.647 176.600 -0.109 0.000 1.050 156 K CA 1.023 57.241 56.287 -0.115 0.000 0.938 156 K CB -0.079 32.335 32.500 -0.143 0.000 0.718 156 K HN 0.124 nan 8.250 nan 0.000 0.442 157 A N 0.789 123.506 122.820 -0.172 0.000 1.898 157 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 157 A C 2.192 179.780 177.584 0.007 0.000 1.181 157 A CA 1.815 53.802 52.037 -0.083 0.000 0.620 157 A CB -0.871 18.075 19.000 -0.089 0.000 0.819 157 A HN 0.211 nan 8.150 nan 0.000 0.442 158 T N 0.350 114.910 114.554 0.010 0.000 2.833 158 T HA -0.017 4.333 4.350 -0.001 0.000 0.269 158 T C 2.108 176.824 174.700 0.027 0.000 1.054 158 T CA 1.439 63.561 62.100 0.036 0.000 1.135 158 T CB -0.336 68.554 68.868 0.036 0.000 0.869 158 T HN 0.574 nan 8.240 nan 0.000 0.466 159 A N 1.522 124.348 122.820 0.009 0.000 1.968 159 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 159 A C 2.373 179.970 177.584 0.023 0.000 1.169 159 A CA 0.976 53.023 52.037 0.016 0.000 0.638 159 A CB -0.356 18.645 19.000 0.003 0.000 0.812 159 A HN 0.378 nan 8.150 nan 0.000 0.446 160 R N -0.708 119.802 120.500 0.016 0.000 2.075 160 R HA -0.066 4.274 4.340 -0.001 0.000 0.232 160 R C 2.038 178.358 176.300 0.033 0.000 1.126 160 R CA 1.414 57.527 56.100 0.023 0.000 0.963 160 R CB -0.545 29.767 30.300 0.020 0.000 0.858 160 R HN 0.373 nan 8.270 nan 0.000 0.435 161 V N 1.648 121.586 119.914 0.040 0.000 2.295 161 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 161 V C 1.575 177.693 176.094 0.040 0.000 1.049 161 V CA 1.960 64.285 62.300 0.042 0.000 1.024 161 V CB -0.400 31.454 31.823 0.053 0.000 0.648 161 V HN 0.265 nan 8.190 nan 0.000 0.447 162 D N -0.369 120.062 120.400 0.051 0.000 2.144 162 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 162 D C 1.907 178.259 176.300 0.086 0.000 0.984 162 D CA 1.558 55.603 54.000 0.075 0.000 0.834 162 D CB -0.299 40.548 40.800 0.079 0.000 0.955 162 D HN 0.506 nan 8.370 nan 0.000 0.465 163 D N 0.034 120.474 120.400 0.067 0.000 2.117 163 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 163 D C 2.128 178.462 176.300 0.057 0.000 0.982 163 D CA 0.366 54.408 54.000 0.070 0.000 0.828 163 D CB -0.096 40.735 40.800 0.051 0.000 0.967 163 D HN 0.081 nan 8.370 nan 0.000 0.464 164 L N -0.047 121.195 121.223 0.032 0.000 2.056 164 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 164 L C 2.267 179.119 176.870 -0.030 0.000 1.078 164 L CA 1.451 56.296 54.840 0.008 0.000 0.749 164 L CB -0.542 41.520 42.059 0.005 0.000 0.901 164 L HN 0.110 nan 8.230 nan 0.000 0.433 165 A N 0.007 122.799 122.820 -0.047 0.000 1.940 165 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 165 A C 1.854 179.317 177.584 -0.201 0.000 1.176 165 A CA 2.212 54.137 52.037 -0.187 0.000 0.631 165 A CB -0.883 18.036 19.000 -0.136 0.000 0.814 165 A HN 0.632 nan 8.150 nan 0.000 0.446 166 N N -0.704 118.054 118.700 0.095 0.000 2.309 166 N HA -0.106 4.633 4.740 -0.001 0.000 0.182 166 N C 1.664 177.307 175.510 0.222 0.000 1.018 166 N CA 1.090 54.331 53.050 0.319 0.000 0.876 166 N CB -0.080 38.619 38.487 0.353 0.000 0.972 166 N HN 0.504 nan 8.380 nan 0.000 0.434 167 K N 0.724 121.177 120.400 0.089 0.000 2.103 167 K HA 0.015 4.335 4.320 -0.001 0.000 0.204 167 K C 2.151 178.752 176.600 0.002 0.000 1.052 167 K CA 0.926 57.249 56.287 0.060 0.000 0.945 167 K CB -0.044 32.472 32.500 0.027 0.000 0.722 167 K HN 0.123 nan 8.250 nan 0.000 0.443 168 A N 0.973 123.732 122.820 -0.102 0.000 1.908 168 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 168 A C 1.855 179.321 177.584 -0.197 0.000 1.181 168 A CA 1.384 53.298 52.037 -0.205 0.000 0.627 168 A CB -0.802 17.991 19.000 -0.346 0.000 0.818 168 A HN 0.245 nan 8.150 nan 0.000 0.445 169 Y N 0.813 121.070 120.300 -0.072 0.000 2.274 169 Y HA -0.138 4.411 4.550 -0.001 0.000 0.290 169 Y C 2.997 178.826 175.900 -0.118 0.000 1.145 169 Y CA 0.926 58.920 58.100 -0.176 0.000 1.203 169 Y CB -0.770 37.574 38.460 -0.194 0.000 0.984 169 Y HN 0.275 nan 8.280 nan 0.000 0.533 170 S N -0.631 115.180 115.700 0.185 0.000 2.355 170 S HA -0.150 4.320 4.470 -0.001 0.000 0.222 170 S C 2.330 176.950 174.600 0.033 0.000 1.031 170 S CA 1.308 59.610 58.200 0.170 0.000 0.993 170 S CB -0.677 62.594 63.200 0.117 0.000 0.859 170 S HN 0.220 nan 8.310 nan 0.000 0.453 171 V N 1.242 121.140 119.914 -0.027 0.000 2.287 171 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 171 V C 2.048 178.036 176.094 -0.177 0.000 1.053 171 V CA 2.154 64.388 62.300 -0.109 0.000 1.027 171 V CB -0.880 30.771 31.823 -0.287 0.000 0.646 171 V HN 0.628 nan 8.190 nan 0.000 0.447 172 Y N 0.549 120.648 120.300 -0.335 0.000 2.114 172 Y HA -0.280 4.269 4.550 -0.001 0.000 0.282 172 Y C 2.106 177.889 175.900 -0.194 0.000 1.165 172 Y CA 1.738 59.641 58.100 -0.328 0.000 1.148 172 Y CB -0.643 37.586 38.460 -0.385 0.000 0.972 172 Y HN 0.234 nan 8.280 nan 0.000 0.504 173 F N 0.324 120.004 119.950 -0.450 0.000 2.234 173 F HA 0.007 4.533 4.527 -0.001 0.000 0.299 173 F C 2.608 178.138 175.800 -0.449 0.000 1.087 173 F CA 0.970 58.653 58.000 -0.528 0.000 1.340 173 F CB -1.208 37.624 39.000 -0.279 0.000 1.031 173 F HN 0.196 nan 8.300 nan 0.000 0.500 174 A N -1.600 121.086 122.820 -0.224 0.000 2.119 174 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 174 A C 1.355 178.491 177.584 -0.746 0.000 1.153 174 A CA 1.120 52.875 52.037 -0.470 0.000 0.692 174 A CB -0.890 17.824 19.000 -0.478 0.000 0.799 174 A HN 0.375 nan 8.150 nan 0.000 0.458 175 F N -3.204 116.671 119.950 -0.125 0.000 2.798 175 F HA 0.176 4.703 4.527 -0.001 0.000 0.328 175 F C 1.620 177.411 175.800 -0.016 0.000 1.098 175 F CA -0.012 57.983 58.000 -0.007 0.000 1.172 175 F CB 0.615 39.692 39.000 0.129 0.000 1.072 175 F HN 0.021 nan 8.300 nan 0.000 0.555 176 V N 0.878 120.765 119.914 -0.045 0.000 2.759 176 V HA -0.157 3.962 4.120 -0.001 0.000 0.256 176 V C 1.555 177.646 176.094 -0.005 0.000 1.080 176 V CA 1.841 64.102 62.300 -0.066 0.000 1.101 176 V CB -0.305 31.314 31.823 -0.341 0.000 0.698 176 V HN 0.242 nan 8.190 nan 0.000 0.477 177 R N 0.197 120.689 120.500 -0.014 0.000 2.507 177 R HA 0.234 4.574 4.340 -0.001 0.000 0.298 177 R C -0.063 176.252 176.300 0.025 0.000 0.999 177 R CA -0.047 56.052 56.100 -0.001 0.000 1.082 177 R CB 0.130 30.420 30.300 -0.017 0.000 1.246 177 R HN 0.312 nan 8.270 nan 0.000 0.553 178 D N 0.688 121.135 120.400 0.079 0.000 2.412 178 D HA 0.004 4.643 4.640 -0.001 0.000 0.224 178 D C 1.152 177.504 176.300 0.086 0.000 1.093 178 D CA -0.109 53.961 54.000 0.118 0.000 0.850 178 D CB 1.356 42.326 40.800 0.283 0.000 1.046 178 D HN 0.158 nan 8.370 nan 0.000 0.507 179 T N 1.861 116.433 114.554 0.030 0.000 2.685 179 T HA -0.355 3.994 4.350 -0.001 0.000 0.268 179 T C 1.595 176.262 174.700 -0.056 0.000 1.034 179 T CA 1.660 63.758 62.100 -0.004 0.000 1.149 179 T CB -0.166 68.693 68.868 -0.014 0.000 0.860 179 T HN 0.355 nan 8.240 nan 0.000 0.449 180 Q N 0.653 120.372 119.800 -0.134 0.000 2.170 180 Q HA -0.122 4.218 4.340 -0.001 0.000 0.203 180 Q C 1.566 177.258 176.000 -0.513 0.000 0.976 180 Q CA 1.518 57.103 55.803 -0.363 0.000 0.858 180 Q CB -0.186 28.224 28.738 -0.547 0.000 0.907 180 Q HN 0.824 nan 8.270 nan 0.000 0.433 181 H N -1.747 117.355 119.070 0.053 0.000 2.923 181 H HA 0.198 4.753 4.556 -0.001 0.000 0.268 181 H C 1.029 176.414 175.328 0.095 0.000 1.148 181 H CA 0.156 56.215 56.048 0.019 0.000 1.146 181 H CB 0.428 30.180 29.762 -0.017 0.000 1.607 181 H HN 0.251 nan 8.280 nan 0.000 0.566 182 K N 1.329 121.827 120.400 0.164 0.000 2.059 182 K HA -0.163 4.157 4.320 -0.001 0.000 0.212 182 K C 1.464 178.149 176.600 0.141 0.000 1.050 182 K CA 2.172 58.549 56.287 0.150 0.000 0.927 182 K CB 0.182 32.734 32.500 0.087 0.000 0.714 182 K HN 0.031 nan 8.250 nan 0.000 0.447 183 T N 0.843 115.453 114.554 0.093 0.000 2.746 183 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 183 T C 1.496 176.256 174.700 0.099 0.000 1.039 183 T CA 1.750 63.896 62.100 0.076 0.000 1.142 183 T CB -0.260 68.630 68.868 0.037 0.000 0.866 183 T HN 0.350 nan 8.240 nan 0.000 0.444 184 E N 1.308 121.568 120.200 0.101 0.000 2.110 184 E HA 0.037 4.387 4.350 -0.001 0.000 0.193 184 E C 2.352 179.142 176.600 0.318 0.000 0.988 184 E CA 1.077 57.546 56.400 0.116 0.000 0.804 184 E CB -0.543 29.088 29.700 -0.114 0.000 0.745 184 E HN 0.516 nan 8.360 nan 0.000 0.458 185 A N 0.463 123.510 122.820 0.379 0.000 1.873 185 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 185 A C 2.196 179.963 177.584 0.306 0.000 1.186 185 A CA 1.088 53.333 52.037 0.347 0.000 0.616 185 A CB -0.699 18.491 19.000 0.317 0.000 0.823 185 A HN 0.206 nan 8.150 nan 0.000 0.442 186 L N -0.546 120.825 121.223 0.248 0.000 2.079 186 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 186 L C 2.577 179.470 176.870 0.037 0.000 1.081 186 L CA 1.669 56.604 54.840 0.158 0.000 0.752 186 L CB -0.579 41.556 42.059 0.127 0.000 0.896 186 L HN 0.490 nan 8.230 nan 0.000 0.433 187 E N -0.143 120.093 120.200 0.060 0.000 2.107 187 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 187 E C 2.085 178.684 176.600 -0.001 0.000 0.982 187 E CA 0.847 57.263 56.400 0.027 0.000 0.809 187 E CB -0.126 29.601 29.700 0.045 0.000 0.756 187 E HN 0.275 nan 8.360 nan 0.000 0.459 188 L N 2.036 123.271 121.223 0.020 0.000 1.989 188 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 188 L C 2.204 178.981 176.870 -0.155 0.000 1.071 188 L CA 1.959 56.774 54.840 -0.042 0.000 0.749 188 L CB -0.391 41.630 42.059 -0.063 0.000 0.890 188 L HN -0.107 nan 8.230 nan 0.000 0.431 189 K N -0.241 120.000 120.400 -0.265 0.000 2.032 189 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 189 K C 1.971 178.430 176.600 -0.235 0.000 1.048 189 K CA 1.603 57.612 56.287 -0.463 0.000 0.927 189 K CB -0.405 31.391 32.500 -1.173 0.000 0.712 189 K HN 0.514 nan 8.250 nan 0.000 0.441 190 A N 1.368 124.087 122.820 -0.168 0.000 1.972 190 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 190 A C 2.023 179.574 177.584 -0.054 0.000 1.169 190 A CA 1.507 53.490 52.037 -0.089 0.000 0.635 190 A CB -0.232 18.736 19.000 -0.053 0.000 0.810 190 A HN 0.320 nan 8.150 nan 0.000 0.446 191 K N -0.611 119.756 120.400 -0.055 0.000 2.116 191 K HA 0.027 4.346 4.320 -0.001 0.000 0.203 191 K C 1.847 178.419 176.600 -0.046 0.000 1.052 191 K CA 1.069 57.338 56.287 -0.030 0.000 0.952 191 K CB -0.190 32.302 32.500 -0.013 0.000 0.729 191 K HN 0.302 nan 8.250 nan 0.000 0.446 192 V N 2.188 122.040 119.914 -0.103 0.000 2.358 192 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 192 V C 1.534 177.593 176.094 -0.058 0.000 1.047 192 V CA 1.864 64.073 62.300 -0.152 0.000 1.035 192 V CB -0.383 31.205 31.823 -0.392 0.000 0.658 192 V HN 0.259 nan 8.190 nan 0.000 0.452 193 D N -0.096 120.299 120.400 -0.008 0.000 2.144 193 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 193 D C 2.086 178.393 176.300 0.012 0.000 0.984 193 D CA 0.877 54.895 54.000 0.030 0.000 0.834 193 D CB -0.339 40.465 40.800 0.006 0.000 0.955 193 D HN 0.272 nan 8.370 nan 0.000 0.465 194 L N 1.486 122.716 121.223 0.012 0.000 2.017 194 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 194 L C 2.346 179.268 176.870 0.086 0.000 1.073 194 L CA 1.666 56.531 54.840 0.042 0.000 0.745 194 L CB -0.759 41.321 42.059 0.035 0.000 0.894 194 L HN 0.039 nan 8.230 nan 0.000 0.432 195 V N -2.771 117.184 119.914 0.068 0.000 2.548 195 V HA -0.182 3.937 4.120 -0.001 0.000 0.249 195 V C 2.574 178.755 176.094 0.145 0.000 1.055 195 V CA 0.846 63.210 62.300 0.106 0.000 1.065 195 V CB -0.915 30.948 31.823 0.066 0.000 0.681 195 V HN 0.312 nan 8.190 nan 0.000 0.462 196 L N 1.346 122.605 121.223 0.061 0.000 2.109 196 L HA 0.472 4.811 4.340 -0.001 0.000 0.207 196 L C 1.427 178.198 176.870 -0.165 0.000 1.086 196 L CA 1.619 56.462 54.840 0.005 0.000 0.760 196 L CB -1.364 40.697 42.059 0.004 0.000 0.910 196 L HN 0.854 nan 8.230 nan 0.000 0.437 197 G N -1.037 107.635 108.800 -0.215 0.000 2.592 197 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.684 197 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.684 197 G C -0.916 173.818 174.900 -0.277 0.000 1.291 197 G CA -0.573 44.192 45.100 -0.558 0.000 0.891 197 G HN 0.071 nan 8.290 nan 0.000 0.544 198 D N 0.756 121.009 120.400 -0.245 0.000 2.493 198 D HA 0.161 4.800 4.640 -0.001 0.000 0.240 198 D C 1.701 177.936 176.300 -0.109 0.000 1.142 198 D CA 0.241 54.165 54.000 -0.127 0.000 0.872 198 D CB 0.957 41.700 40.800 -0.095 0.000 1.173 198 D HN 0.519 nan 8.370 nan 0.000 0.467 199 E N 1.246 121.410 120.200 -0.061 0.000 2.171 199 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 199 E C 1.222 177.802 176.600 -0.034 0.000 0.997 199 E CA 1.047 57.425 56.400 -0.036 0.000 0.810 199 E CB 0.146 29.837 29.700 -0.015 0.000 0.738 199 E HN 0.576 nan 8.360 nan 0.000 0.467 200 D N 0.707 121.084 120.400 -0.037 0.000 2.355 200 D HA -0.112 4.527 4.640 -0.001 0.000 0.218 200 D C 0.335 176.612 176.300 -0.038 0.000 1.004 200 D CA 0.529 54.513 54.000 -0.028 0.000 0.880 200 D CB 0.025 40.813 40.800 -0.020 0.000 0.911 200 D HN 0.198 nan 8.370 nan 0.000 0.528 201 K N 0.287 120.648 120.400 -0.066 0.000 3.204 201 K HA 0.289 4.608 4.320 -0.001 0.000 0.196 201 K C -3.097 173.414 176.600 -0.148 0.000 1.229 201 K CA -1.124 55.118 56.287 -0.075 0.000 0.820 201 K CB 1.010 33.477 32.500 -0.054 0.000 1.130 201 K HN -0.134 nan 8.250 nan 0.000 0.569 202 P HA 0.031 nan 4.420 nan 0.000 0.272 202 P C -0.597 176.539 177.300 -0.273 0.000 1.230 202 P CA -0.078 62.864 63.100 -0.264 0.000 0.788 202 P CB 0.439 32.054 31.700 -0.142 0.000 0.949 203 H N 1.561 120.476 119.070 -0.259 0.000 3.004 203 H HA 0.103 4.659 4.556 -0.001 0.000 0.316 203 H C 0.931 176.110 175.328 -0.248 0.000 1.014 203 H CA 0.551 56.315 56.048 -0.473 0.000 1.454 203 H CB 0.003 29.082 29.762 -1.138 0.000 1.472 203 H HN 0.271 nan 8.280 nan 0.000 0.571 204 R N 2.581 123.083 120.500 0.003 0.000 2.543 204 R HA 0.125 4.464 4.340 -0.001 0.000 0.277 204 R C 0.353 176.736 176.300 0.139 0.000 1.074 204 R CA -0.460 55.685 56.100 0.074 0.000 1.076 204 R CB 0.693 31.051 30.300 0.098 0.000 0.993 204 R HN 0.445 nan 8.270 nan 0.000 0.459 205 I N 3.333 123.996 120.570 0.155 0.000 2.257 205 I HA 0.016 4.185 4.170 -0.001 0.000 0.290 205 I C 1.076 177.383 176.117 0.316 0.000 1.137 205 I CA 0.378 61.806 61.300 0.213 0.000 1.255 205 I CB -0.081 38.032 38.000 0.189 0.000 1.485 205 I HN 0.657 nan 8.210 nan 0.000 0.534 206 S N 3.217 119.079 115.700 0.271 0.000 2.556 206 S HA 0.140 4.609 4.470 -0.001 0.000 0.216 206 S C 0.438 175.040 174.600 0.004 0.000 0.970 206 S CA -0.379 57.992 58.200 0.285 0.000 0.912 206 S CB -0.256 63.132 63.200 0.313 0.000 0.790 206 S HN 0.710 nan 8.310 nan 0.000 0.504 207 N N -0.075 118.408 118.700 -0.361 0.000 2.927 207 N HA 0.289 5.028 4.740 -0.001 0.000 0.248 207 N C -0.182 174.782 175.510 -0.910 0.000 1.443 207 N CA -0.887 51.571 53.050 -0.987 0.000 0.870 207 N CB 0.335 38.575 38.487 -0.410 0.000 1.444 207 N HN -0.096 nan 8.380 nan 0.000 0.519 208 E N -0.505 119.192 120.200 -0.838 0.000 2.160 208 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 208 E C 1.394 177.933 176.600 -0.102 0.000 0.991 208 E CA 1.154 57.411 56.400 -0.240 0.000 0.810 208 E CB 0.045 29.628 29.700 -0.196 0.000 0.742 208 E HN 0.512 nan 8.360 nan 0.000 0.466 209 R N 0.794 121.201 120.500 -0.154 0.000 2.062 209 R HA -0.068 4.271 4.340 -0.001 0.000 0.229 209 R C 2.164 178.439 176.300 -0.042 0.000 1.128 209 R CA 1.082 57.132 56.100 -0.083 0.000 0.960 209 R CB -0.145 30.091 30.300 -0.106 0.000 0.855 209 R HN 0.106 nan 8.270 nan 0.000 0.432 210 I N 0.685 121.223 120.570 -0.053 0.000 2.286 210 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 210 I C 2.466 178.637 176.117 0.090 0.000 1.115 210 I CA 1.590 62.913 61.300 0.037 0.000 1.392 210 I CB -0.424 37.627 38.000 0.084 0.000 1.065 210 I HN 0.433 nan 8.210 nan 0.000 0.418 211 E N 1.606 121.876 120.200 0.116 0.000 2.077 211 E HA -0.295 4.054 4.350 -0.001 0.000 0.193 211 E C 2.205 178.867 176.600 0.102 0.000 0.989 211 E CA 1.418 57.913 56.400 0.157 0.000 0.800 211 E CB 0.062 29.920 29.700 0.263 0.000 0.746 211 E HN 0.335 nan 8.360 nan 0.000 0.452 212 K N 0.093 120.539 120.400 0.077 0.000 2.025 212 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 212 K C 2.081 178.709 176.600 0.047 0.000 1.049 212 K CA 1.487 57.808 56.287 0.057 0.000 0.933 212 K CB 0.148 32.673 32.500 0.042 0.000 0.714 212 K HN 0.010 nan 8.250 nan 0.000 0.438 213 E N 0.270 120.494 120.200 0.039 0.000 2.152 213 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 213 E C 1.826 178.456 176.600 0.051 0.000 0.983 213 E CA 0.913 57.334 56.400 0.035 0.000 0.818 213 E CB -0.140 29.571 29.700 0.019 0.000 0.758 213 E HN 0.304 nan 8.360 nan 0.000 0.467 214 M N 0.440 120.081 119.600 0.069 0.000 2.132 214 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 214 M C 1.779 178.112 176.300 0.055 0.000 1.065 214 M CA 1.011 56.355 55.300 0.074 0.000 1.122 214 M CB -0.076 32.579 32.600 0.091 0.000 1.365 214 M HN -0.039 nan 8.290 nan 0.000 0.411 215 I N 0.145 120.749 120.570 0.055 0.000 2.179 215 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 215 I C 2.126 178.270 176.117 0.044 0.000 1.088 215 I CA 1.606 62.934 61.300 0.046 0.000 1.357 215 I CB -1.323 36.707 38.000 0.050 0.000 1.051 215 I HN 0.359 nan 8.210 nan 0.000 0.409 216 K N 0.422 120.849 120.400 0.045 0.000 2.097 216 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 216 K C 1.730 178.358 176.600 0.046 0.000 1.049 216 K CA 1.457 57.771 56.287 0.045 0.000 0.933 216 K CB -0.112 32.410 32.500 0.037 0.000 0.717 216 K HN 0.274 nan 8.250 nan 0.000 0.442 217 D N 1.035 121.461 120.400 0.042 0.000 2.097 217 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 217 D C 1.956 178.279 176.300 0.038 0.000 0.989 217 D CA 1.007 55.032 54.000 0.041 0.000 0.827 217 D CB -0.225 40.601 40.800 0.043 0.000 0.966 217 D HN 0.094 nan 8.370 nan 0.000 0.456 218 L N 0.730 121.968 121.223 0.026 0.000 2.017 218 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 218 L C 2.420 179.303 176.870 0.022 0.000 1.073 218 L CA 1.261 56.103 54.840 0.004 0.000 0.745 218 L CB -0.374 41.678 42.059 -0.012 0.000 0.894 218 L HN 0.036 nan 8.230 nan 0.000 0.432 219 E N -0.195 120.030 120.200 0.042 0.000 2.058 219 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 219 E C 2.305 178.970 176.600 0.108 0.000 0.997 219 E CA 1.720 58.159 56.400 0.066 0.000 0.801 219 E CB -0.066 29.677 29.700 0.071 0.000 0.746 219 E HN 0.521 nan 8.360 nan 0.000 0.450 220 S N 0.582 116.347 115.700 0.109 0.000 2.382 220 S HA -0.150 4.320 4.470 -0.001 0.000 0.228 220 S C 2.028 176.731 174.600 0.172 0.000 1.027 220 S CA 0.821 59.114 58.200 0.155 0.000 0.991 220 S CB -0.394 62.868 63.200 0.104 0.000 0.823 220 S HN 0.194 nan 8.310 nan 0.000 0.469 221 I N 1.072 121.706 120.570 0.107 0.000 2.315 221 I HA -0.081 4.088 4.170 -0.001 0.000 0.248 221 I C 2.358 178.536 176.117 0.103 0.000 1.117 221 I CA 1.176 62.528 61.300 0.087 0.000 1.404 221 I CB -0.268 37.746 38.000 0.024 0.000 1.071 221 I HN 0.314 nan 8.210 nan 0.000 0.419 222 I N 0.399 121.027 120.570 0.097 0.000 2.252 222 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 222 I C 2.294 178.578 176.117 0.277 0.000 1.102 222 I CA 1.413 62.793 61.300 0.133 0.000 1.385 222 I CB -0.306 37.756 38.000 0.102 0.000 1.064 222 I HN 0.229 nan 8.210 nan 0.000 0.414 223 E N 0.629 120.983 120.200 0.256 0.000 2.150 223 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 223 E C 1.589 178.358 176.600 0.281 0.000 0.985 223 E CA 0.977 57.567 56.400 0.317 0.000 0.814 223 E CB -0.027 29.935 29.700 0.436 0.000 0.752 223 E HN 0.424 nan 8.360 nan 0.000 0.466 224 D N 0.420 120.980 120.400 0.265 0.000 2.117 224 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 224 D C 1.603 177.937 176.300 0.057 0.000 0.987 224 D CA 0.759 54.873 54.000 0.189 0.000 0.829 224 D CB -0.307 40.610 40.800 0.194 0.000 0.961 224 D HN 0.121 nan 8.370 nan 0.000 0.460 225 F N 0.457 120.344 119.950 -0.104 0.000 2.095 225 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 225 F C 2.007 177.527 175.800 -0.468 0.000 1.104 225 F CA 1.395 59.207 58.000 -0.314 0.000 1.232 225 F CB -0.434 38.284 39.000 -0.471 0.000 0.987 225 F HN -0.146 nan 8.300 nan 0.000 0.475 226 F N 0.090 119.929 119.950 -0.185 0.000 2.186 226 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 226 F C 2.338 178.015 175.800 -0.205 0.000 1.090 226 F CA 0.699 58.478 58.000 -0.368 0.000 1.307 226 F CB -0.628 38.010 39.000 -0.604 0.000 1.019 226 F HN -0.042 nan 8.300 nan 0.000 0.489 227 I N 0.545 121.151 120.570 0.060 0.000 2.127 227 I HA -0.268 3.901 4.170 -0.001 0.000 0.241 227 I C 2.190 178.219 176.117 -0.147 0.000 1.075 227 I CA 1.741 62.998 61.300 -0.071 0.000 1.334 227 I CB -1.256 36.447 38.000 -0.495 0.000 1.040 227 I HN 0.268 nan 8.210 nan 0.000 0.405 228 E N 0.088 120.169 120.200 -0.199 0.000 2.150 228 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 228 E C 1.941 178.398 176.600 -0.239 0.000 0.985 228 E CA 1.813 58.101 56.400 -0.187 0.000 0.814 228 E CB -0.101 29.505 29.700 -0.157 0.000 0.752 228 E HN 0.604 nan 8.360 nan 0.000 0.466 229 T N -3.169 111.122 114.554 -0.438 0.000 3.067 229 T HA 0.182 4.532 4.350 -0.001 0.000 0.257 229 T C 1.627 176.185 174.700 -0.236 0.000 1.105 229 T CA 0.459 62.307 62.100 -0.419 0.000 1.104 229 T CB 0.444 68.678 68.868 -1.056 0.000 0.925 229 T HN 0.274 nan 8.240 nan 0.000 0.498 230 G N 1.180 109.868 108.800 -0.187 0.000 2.143 230 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.249 230 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.249 230 G C -0.073 174.820 174.900 -0.011 0.000 0.981 230 G CA 0.262 45.331 45.100 -0.051 0.000 0.665 230 G HN 0.627 nan 8.290 nan 0.000 0.528 231 L N -0.272 120.895 121.223 -0.094 0.000 2.416 231 L HA 0.454 4.793 4.340 -0.001 0.000 0.262 231 L C 0.721 177.746 176.870 0.259 0.000 1.093 231 L CA -0.919 53.933 54.840 0.020 0.000 0.801 231 L CB 0.799 42.745 42.059 -0.189 0.000 1.191 231 L HN 0.161 nan 8.230 nan 0.000 0.459 232 N N 0.365 119.174 118.700 0.182 0.000 2.456 232 N HA 0.196 4.935 4.740 -0.001 0.000 0.288 232 N C -0.843 174.215 175.510 -0.752 0.000 1.059 232 N CA -0.680 52.370 53.050 -0.001 0.000 0.946 232 N CB 1.392 39.979 38.487 0.167 0.000 1.150 232 N HN 0.392 nan 8.380 nan 0.000 0.479 233 K N 3.528 122.791 120.400 -1.895 0.000 2.316 233 K HA 0.206 4.525 4.320 -0.001 0.000 0.289 233 K C -2.269 173.775 176.600 -0.927 0.000 1.070 233 K CA -1.560 53.458 56.287 -2.114 0.000 0.928 233 K CB 0.547 31.725 32.500 -2.203 0.000 1.039 233 K HN 0.331 nan 8.250 nan 0.000 0.480 234 P HA 0.063 nan 4.420 nan 0.000 0.275 234 P C -0.579 176.600 177.300 -0.201 0.000 1.228 234 P CA -0.218 62.727 63.100 -0.258 0.000 0.786 234 P CB 0.881 32.498 31.700 -0.138 0.000 0.927 235 D N -0.020 120.317 120.400 -0.104 0.000 2.269 235 D HA -0.024 4.615 4.640 -0.001 0.000 0.208 235 D C 0.107 176.378 176.300 -0.048 0.000 0.963 235 D CA 1.405 55.368 54.000 -0.062 0.000 0.864 235 D CB 0.006 40.791 40.800 -0.025 0.000 0.936 235 D HN 0.353 nan 8.370 nan 0.000 0.505 236 N N 0.493 119.165 118.700 -0.046 0.000 2.448 236 N HA 0.352 5.092 4.740 -0.001 0.000 0.279 236 N C -0.754 174.742 175.510 -0.024 0.000 1.025 236 N CA -0.288 52.746 53.050 -0.026 0.000 0.898 236 N CB 2.342 40.821 38.487 -0.013 0.000 1.303 236 N HN -0.042 nan 8.380 nan 0.000 0.495 237 I N 1.283 121.845 120.570 -0.014 0.000 2.447 237 I HA 0.164 4.333 4.170 -0.001 0.000 0.287 237 I C 0.231 176.355 176.117 0.011 0.000 1.023 237 I CA -0.539 60.761 61.300 -0.001 0.000 1.083 237 I CB 2.018 40.021 38.000 0.006 0.000 1.245 237 I HN 0.163 nan 8.210 nan 0.000 0.434 238 T N 4.521 119.078 114.554 0.004 0.000 2.853 238 T HA 0.082 4.431 4.350 -0.001 0.000 0.298 238 T C 0.441 175.167 174.700 0.042 0.000 0.978 238 T CA -0.042 62.066 62.100 0.013 0.000 1.152 238 T CB 0.313 69.168 68.868 -0.021 0.000 0.914 238 T HN 0.521 nan 8.240 nan 0.000 0.539 239 S N 2.909 118.658 115.700 0.083 0.000 2.549 239 S HA 0.098 4.567 4.470 -0.001 0.000 0.283 239 S C -0.166 174.562 174.600 0.213 0.000 1.320 239 S CA -0.558 57.727 58.200 0.141 0.000 1.058 239 S CB -0.009 63.266 63.200 0.125 0.000 0.882 239 S HN 0.617 nan 8.310 nan 0.000 0.498 240 Y N 2.833 123.240 120.300 0.179 0.000 2.511 240 Y HA 0.228 4.777 4.550 -0.001 0.000 0.332 240 Y C 0.041 176.157 175.900 0.361 0.000 1.177 240 Y CA -0.082 58.189 58.100 0.286 0.000 1.422 240 Y CB 0.476 39.175 38.460 0.398 0.000 1.271 240 Y HN 0.536 nan 8.280 nan 0.000 0.550 241 D N 4.226 124.508 120.400 -0.197 0.000 2.476 241 D HA 0.098 4.738 4.640 -0.001 0.000 0.251 241 D C 0.481 176.409 176.300 -0.621 0.000 1.291 241 D CA -0.134 53.666 54.000 -0.332 0.000 0.939 241 D CB 1.813 42.517 40.800 -0.160 0.000 1.221 241 D HN 0.676 nan 8.370 nan 0.000 0.567 242 S N 2.329 117.681 115.700 -0.579 0.000 2.389 242 S HA -0.249 4.221 4.470 -0.001 0.000 0.231 242 S C 1.898 176.450 174.600 -0.081 0.000 1.052 242 S CA 2.458 60.539 58.200 -0.198 0.000 1.053 242 S CB -0.077 63.195 63.200 0.119 0.000 0.886 242 S HN 0.606 nan 8.310 nan 0.000 0.456 243 S N 0.014 115.607 115.700 -0.178 0.000 2.442 243 S HA 0.011 4.480 4.470 -0.001 0.000 0.236 243 S C 1.529 175.749 174.600 -0.634 0.000 1.007 243 S CA 0.919 58.973 58.200 -0.243 0.000 0.965 243 S CB -0.265 62.821 63.200 -0.189 0.000 0.773 243 S HN 0.664 nan 8.310 nan 0.000 0.504 244 K N -0.641 119.373 120.400 -0.644 0.000 2.399 244 K HA 0.215 4.535 4.320 -0.001 0.000 0.196 244 K C 0.749 176.951 176.600 -0.664 0.000 1.103 244 K CA 0.330 56.126 56.287 -0.818 0.000 0.986 244 K CB 0.241 32.167 32.500 -0.957 0.000 0.952 244 K HN 0.490 nan 8.250 nan 0.000 0.541 245 H N -0.880 118.131 119.070 -0.098 0.000 2.923 245 H HA 0.082 4.637 4.556 -0.001 0.000 0.268 245 H C -0.081 175.445 175.328 0.330 0.000 1.148 245 H CA -0.357 55.763 56.048 0.120 0.000 1.146 245 H CB 0.071 29.894 29.762 0.102 0.000 1.607 245 H HN 0.134 nan 8.280 nan 0.000 0.566 246 H N 1.499 120.754 119.070 0.308 0.000 3.167 246 H HA -0.163 4.392 4.556 -0.001 0.000 0.306 246 H C 0.987 176.355 175.328 0.067 0.000 0.965 246 H CA 0.510 56.712 56.048 0.257 0.000 1.408 246 H CB 0.495 30.384 29.762 0.211 0.000 1.406 246 H HN 0.264 nan 8.280 nan 0.000 0.576 247 Y N 5.706 125.612 120.300 -0.657 0.000 2.193 247 Y HA -0.256 4.294 4.550 -0.001 0.000 0.285 247 Y C 2.117 177.776 175.900 -0.401 0.000 1.166 247 Y CA 2.429 59.930 58.100 -0.997 0.000 1.181 247 Y CB 0.065 37.710 38.460 -1.358 0.000 0.976 247 Y HN 0.614 nan 8.280 nan 0.000 0.520 248 K N -0.875 119.334 120.400 -0.318 0.000 2.214 248 K HA -0.010 4.309 4.320 -0.001 0.000 0.201 248 K C 1.666 178.158 176.600 -0.179 0.000 1.049 248 K CA 0.710 56.795 56.287 -0.336 0.000 0.978 248 K CB 0.055 32.464 32.500 -0.152 0.000 0.842 248 K HN 0.219 nan 8.250 nan 0.000 0.474 249 N N 0.474 119.140 118.700 -0.057 0.000 2.331 249 N HA -0.092 4.647 4.740 -0.001 0.000 0.180 249 N C -0.059 174.994 175.510 -0.762 0.000 1.019 249 N CA 1.002 53.751 53.050 -0.501 0.000 0.881 249 N CB 0.133 38.178 38.487 -0.737 0.000 0.972 249 N HN 0.311 nan 8.380 nan 0.000 0.435 250 H N -0.830 118.259 119.070 0.031 0.000 2.712 250 H HA 0.319 4.874 4.556 -0.001 0.000 0.226 250 H C 0.549 175.920 175.328 0.070 0.000 1.422 250 H CA -0.326 55.740 56.048 0.031 0.000 1.270 250 H CB 0.415 30.197 29.762 0.034 0.000 1.891 250 H HN -0.052 nan 8.280 nan 0.000 0.518 251 S N 1.021 116.754 115.700 0.055 0.000 2.378 251 S HA -0.264 4.205 4.470 -0.001 0.000 0.229 251 S C 1.805 176.518 174.600 0.188 0.000 1.052 251 S CA 1.999 60.248 58.200 0.082 0.000 1.084 251 S CB 0.205 63.391 63.200 -0.024 0.000 0.950 251 S HN 0.518 nan 8.310 nan 0.000 0.440 252 E N 0.893 121.170 120.200 0.129 0.000 2.049 252 E HA -0.086 4.263 4.350 -0.001 0.000 0.198 252 E C 2.355 179.044 176.600 0.149 0.000 1.007 252 E CA 1.289 57.759 56.400 0.116 0.000 0.809 252 E CB -1.066 28.681 29.700 0.079 0.000 0.749 252 E HN 0.532 nan 8.360 nan 0.000 0.450 253 G N 0.046 108.956 108.800 0.183 0.000 2.440 253 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 253 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 253 G C 1.489 176.566 174.900 0.294 0.000 1.154 253 G CA 0.777 46.006 45.100 0.215 0.000 0.767 253 G HN 0.259 nan 8.290 nan 0.000 0.552 254 F N 1.752 121.796 119.950 0.156 0.000 2.069 254 F HA -0.098 4.429 4.527 -0.001 0.000 0.298 254 F C 2.695 178.520 175.800 0.042 0.000 1.113 254 F CA 2.085 60.144 58.000 0.099 0.000 1.214 254 F CB -0.061 38.984 39.000 0.075 0.000 0.978 254 F HN 0.081 nan 8.300 nan 0.000 0.474 255 E N 0.557 120.837 120.200 0.132 0.000 2.118 255 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 255 E C 2.371 178.924 176.600 -0.078 0.000 0.992 255 E CA 1.167 57.562 56.400 -0.008 0.000 0.804 255 E CB -0.911 28.847 29.700 0.096 0.000 0.741 255 E HN 0.519 nan 8.360 nan 0.000 0.458 256 A N 1.293 124.104 122.820 -0.015 0.000 1.930 256 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 256 A C 2.283 179.818 177.584 -0.082 0.000 1.175 256 A CA 0.872 52.895 52.037 -0.022 0.000 0.627 256 A CB -0.592 18.427 19.000 0.032 0.000 0.815 256 A HN 0.243 nan 8.150 nan 0.000 0.443 257 L N -0.149 120.994 121.223 -0.133 0.000 2.027 257 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 257 L C 2.491 179.204 176.870 -0.261 0.000 1.074 257 L CA 1.580 56.280 54.840 -0.233 0.000 0.745 257 L CB -0.356 41.471 42.059 -0.387 0.000 0.898 257 L HN 0.275 nan 8.230 nan 0.000 0.433 258 V N 0.399 120.084 119.914 -0.381 0.000 2.255 258 V HA -0.361 3.758 4.120 -0.001 0.000 0.247 258 V C 2.553 178.488 176.094 -0.265 0.000 1.051 258 V CA 2.320 64.385 62.300 -0.391 0.000 1.018 258 V CB -0.622 30.899 31.823 -0.504 0.000 0.641 258 V HN 0.477 nan 8.190 nan 0.000 0.445 259 K N 0.110 120.393 120.400 -0.196 0.000 2.032 259 K HA -0.264 4.055 4.320 -0.001 0.000 0.209 259 K C 2.287 178.828 176.600 -0.099 0.000 1.048 259 K CA 2.140 58.350 56.287 -0.127 0.000 0.927 259 K CB -0.282 32.168 32.500 -0.082 0.000 0.712 259 K HN 0.553 nan 8.250 nan 0.000 0.441 260 E N -0.630 119.515 120.200 -0.091 0.000 2.110 260 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 260 E C 1.440 178.008 176.600 -0.055 0.000 0.988 260 E CA 1.640 58.004 56.400 -0.060 0.000 0.804 260 E CB 0.078 29.746 29.700 -0.054 0.000 0.745 260 E HN 0.375 nan 8.360 nan 0.000 0.458 261 T N 0.379 114.883 114.554 -0.083 0.000 2.812 261 T HA -0.044 4.306 4.350 -0.001 0.000 0.264 261 T C 1.862 176.554 174.700 -0.014 0.000 1.042 261 T CA 0.905 62.978 62.100 -0.045 0.000 1.140 261 T CB -0.128 68.697 68.868 -0.072 0.000 0.870 261 T HN 0.163 nan 8.240 nan 0.000 0.445 262 R N 0.980 121.411 120.500 -0.115 0.000 2.081 262 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 262 R C 2.529 178.842 176.300 0.023 0.000 1.131 262 R CA 1.331 57.373 56.100 -0.097 0.000 0.960 262 R CB -0.155 30.011 30.300 -0.223 0.000 0.856 262 R HN 0.525 nan 8.270 nan 0.000 0.436 263 E N 0.268 120.464 120.200 -0.006 0.000 2.072 263 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 263 E C 2.012 178.632 176.600 0.032 0.000 0.985 263 E CA 1.068 57.477 56.400 0.015 0.000 0.801 263 E CB -0.064 29.635 29.700 -0.003 0.000 0.750 263 E HN 0.354 nan 8.360 nan 0.000 0.452 264 A N 0.840 123.676 122.820 0.027 0.000 1.972 264 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 264 A C 2.434 180.044 177.584 0.043 0.000 1.169 264 A CA 0.918 52.969 52.037 0.024 0.000 0.635 264 A CB -0.461 18.544 19.000 0.008 0.000 0.810 264 A HN 0.104 nan 8.150 nan 0.000 0.446 265 V N -0.433 119.547 119.914 0.109 0.000 2.307 265 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 265 V C 2.754 178.917 176.094 0.116 0.000 1.045 265 V CA 2.482 64.878 62.300 0.160 0.000 1.024 265 V CB -1.150 30.904 31.823 0.385 0.000 0.651 265 V HN 0.596 nan 8.190 nan 0.000 0.449 266 T N 0.620 115.245 114.554 0.117 0.000 2.720 266 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 266 T C 1.596 176.332 174.700 0.061 0.000 1.037 266 T CA 1.694 63.848 62.100 0.090 0.000 1.144 266 T CB -0.355 68.559 68.868 0.077 0.000 0.864 266 T HN 0.432 nan 8.240 nan 0.000 0.444 267 N N 1.196 119.923 118.700 0.045 0.000 2.461 267 N HA 0.227 4.966 4.740 -0.001 0.000 0.188 267 N C 0.409 175.935 175.510 0.028 0.000 1.134 267 N CA -0.006 53.063 53.050 0.032 0.000 0.878 267 N CB -0.122 38.378 38.487 0.022 0.000 0.972 267 N HN 0.411 nan 8.380 nan 0.000 0.456 268 A N 1.288 124.122 122.820 0.024 0.000 2.371 268 A HA 0.382 4.701 4.320 -0.001 0.000 0.257 268 A C 0.600 178.220 177.584 0.059 0.000 1.089 268 A CA -0.568 51.478 52.037 0.015 0.000 0.794 268 A CB 0.261 19.228 19.000 -0.054 0.000 1.029 268 A HN 0.388 nan 8.150 nan 0.000 0.488 269 N N -0.279 118.471 118.700 0.083 0.000 2.604 269 N HA 0.393 5.132 4.740 -0.001 0.000 0.297 269 N C -0.360 175.270 175.510 0.201 0.000 1.266 269 N CA -0.196 52.917 53.050 0.104 0.000 0.961 269 N CB 0.387 38.914 38.487 0.066 0.000 1.166 269 N HN 0.488 nan 8.380 nan 0.000 0.601 270 D N -2.039 118.440 120.400 0.131 0.000 2.358 270 D HA 0.144 4.784 4.640 -0.001 0.000 0.224 270 D C 0.347 176.558 176.300 -0.148 0.000 1.123 270 D CA -0.175 53.860 54.000 0.058 0.000 0.833 270 D CB -0.315 40.463 40.800 -0.037 0.000 0.946 270 D HN 0.348 nan 8.370 nan 0.000 0.505 271 S N 0.619 116.321 115.700 0.003 0.000 2.374 271 S HA -0.148 4.321 4.470 -0.001 0.000 0.227 271 S C 1.513 176.062 174.600 -0.085 0.000 1.037 271 S CA 1.325 59.505 58.200 -0.034 0.000 1.024 271 S CB -0.588 62.633 63.200 0.035 0.000 0.861 271 S HN 0.712 nan 8.310 nan 0.000 0.456 272 W N 2.490 123.762 121.300 -0.047 0.000 2.341 272 W HA -0.139 4.520 4.660 -0.001 0.000 0.283 272 W C 1.061 177.568 176.519 -0.019 0.000 1.215 272 W CA 0.991 58.307 57.345 -0.048 0.000 1.211 272 W CB -0.839 28.561 29.460 -0.100 0.000 1.131 272 W HN 0.303 nan 8.180 nan 0.000 0.552 273 K N 0.778 120.482 120.400 -1.160 0.000 2.147 273 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 273 K C 2.205 178.580 176.600 -0.374 0.000 1.049 273 K CA 2.369 58.058 56.287 -0.995 0.000 0.936 273 K CB -0.617 31.322 32.500 -0.934 0.000 0.722 273 K HN 0.262 nan 8.250 nan 0.000 0.446 274 T N -0.921 113.485 114.554 -0.246 0.000 3.118 274 T HA 0.011 4.360 4.350 -0.001 0.000 0.260 274 T C 1.142 175.813 174.700 -0.049 0.000 1.139 274 T CA 0.585 62.616 62.100 -0.116 0.000 1.085 274 T CB 0.002 68.818 68.868 -0.086 0.000 0.934 274 T HN 0.147 nan 8.240 nan 0.000 0.518 275 K N 1.810 122.197 120.400 -0.021 0.000 2.506 275 K HA 0.180 4.500 4.320 -0.001 0.000 0.204 275 K C 0.379 177.038 176.600 0.097 0.000 1.045 275 K CA -0.230 56.082 56.287 0.042 0.000 1.074 275 K CB 0.917 33.454 32.500 0.061 0.000 0.842 275 K HN 0.487 nan 8.250 nan 0.000 0.514 276 T N -2.259 112.368 114.554 0.122 0.000 2.856 276 T HA 0.070 4.419 4.350 -0.001 0.000 0.306 276 T C 1.591 176.375 174.700 0.140 0.000 1.062 276 T CA -0.679 61.554 62.100 0.221 0.000 1.083 276 T CB 1.370 70.465 68.868 0.379 0.000 0.984 276 T HN -0.181 nan 8.240 nan 0.000 0.542 277 V N 1.198 121.199 119.914 0.145 0.000 2.358 277 V HA -0.007 4.112 4.120 -0.001 0.000 0.246 277 V C 1.468 177.562 176.094 -0.001 0.000 1.047 277 V CA 1.505 63.846 62.300 0.069 0.000 1.035 277 V CB -0.716 31.151 31.823 0.074 0.000 0.658 277 V HN 0.810 nan 8.190 nan 0.000 0.452 278 K N 0.118 120.483 120.400 -0.059 0.000 2.106 278 K HA 0.376 4.695 4.320 -0.001 0.000 0.246 278 K C -0.098 176.267 176.600 -0.391 0.000 0.987 278 K CA -0.581 55.534 56.287 -0.286 0.000 0.904 278 K CB 1.104 33.298 32.500 -0.511 0.000 1.071 278 K HN 0.039 nan 8.250 nan 0.000 0.453 279 K N 2.156 122.331 120.400 -0.376 0.000 2.227 279 K HA 0.191 4.510 4.320 -0.001 0.000 0.280 279 K C -1.447 174.940 176.600 -0.355 0.000 1.041 279 K CA -0.331 55.812 56.287 -0.241 0.000 0.905 279 K CB 0.474 32.897 32.500 -0.129 0.000 1.068 279 K HN 0.413 nan 8.250 nan 0.000 0.470 280 Y N 2.275 122.571 120.300 -0.008 0.000 2.341 280 Y HA 0.494 5.043 4.550 -0.001 0.000 0.338 280 Y C 0.685 176.574 175.900 -0.017 0.000 0.965 280 Y CA 0.091 58.188 58.100 -0.005 0.000 1.108 280 Y CB 2.252 40.712 38.460 -0.001 0.000 1.180 280 Y HN 0.936 nan 8.280 nan 0.000 0.458 281 G N 0.000 108.873 108.800 0.121 0.000 5.446 281 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.138 45.100 0.064 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925