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 3nfy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRH GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVED 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.537 174.600 -0.105 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 K N 0.232 120.499 120.400 -0.220 0.000 2.097 3 K HA 0.003 4.369 4.320 0.077 0.000 0.206 3 K C -0.436 175.801 176.600 -0.605 0.000 1.049 3 K CA 1.539 57.510 56.287 -0.528 0.000 0.933 3 K CB -0.132 31.839 32.500 -0.881 0.000 0.717 3 K HN 0.703 nan 8.250 nan 0.000 0.442 4 Y N -0.166 120.173 120.300 0.064 0.000 2.553 4 Y HA 0.290 4.887 4.550 0.078 0.000 0.347 4 Y C -0.256 175.707 175.900 0.105 0.000 1.019 4 Y CA -1.433 56.717 58.100 0.084 0.000 1.032 4 Y CB 1.524 40.044 38.460 0.099 0.000 1.284 4 Y HN -0.217 nan 8.280 nan 0.000 0.466 5 K N 3.099 123.681 120.400 0.303 0.000 2.468 5 K HA 0.710 5.076 4.320 0.077 0.000 0.252 5 K C -2.247 174.527 176.600 0.291 0.000 0.932 5 K CA -0.632 55.810 56.287 0.260 0.000 0.794 5 K CB 2.542 35.172 32.500 0.216 0.000 1.241 5 K HN 0.878 nan 8.250 nan 0.000 0.428 6 L N 2.860 124.244 121.223 0.268 0.000 2.388 6 L HA 0.612 4.998 4.340 0.077 0.000 0.264 6 L C -1.435 175.557 176.870 0.204 0.000 0.998 6 L CA -1.052 53.947 54.840 0.264 0.000 0.817 6 L CB 1.691 43.902 42.059 0.254 0.000 1.338 6 L HN 0.600 nan 8.230 nan 0.000 0.414 7 I N 4.523 125.210 120.570 0.193 0.000 2.433 7 I HA 0.446 4.662 4.170 0.077 0.000 0.292 7 I C -0.342 175.793 176.117 0.029 0.000 1.001 7 I CA -0.318 61.025 61.300 0.072 0.000 1.119 7 I CB 1.737 39.743 38.000 0.010 0.000 1.289 7 I HN 0.791 nan 8.210 nan 0.000 0.438 8 M N 8.014 127.618 119.600 0.006 0.000 2.591 8 M HA 0.730 5.256 4.480 0.077 0.000 0.306 8 M C -1.832 174.451 176.300 -0.029 0.000 1.190 8 M CA -0.545 54.747 55.300 -0.014 0.000 0.889 8 M CB 2.587 35.181 32.600 -0.010 0.000 1.728 8 M HN 0.474 nan 8.290 nan 0.000 0.458 9 L N 1.117 122.309 121.223 -0.051 0.000 2.568 9 L HA 0.701 5.087 4.340 0.077 0.000 0.257 9 L C -1.892 174.930 176.870 -0.081 0.000 1.024 9 L CA -0.902 53.906 54.840 -0.054 0.000 0.854 9 L CB 1.791 43.815 42.059 -0.058 0.000 1.460 9 L HN 0.961 nan 8.230 nan 0.000 0.409 10 R N -0.310 120.129 120.500 -0.100 0.000 2.589 10 R HA 0.597 4.983 4.340 0.077 0.000 0.293 10 R C -0.526 175.664 176.300 -0.184 0.000 0.963 10 R CA -0.706 55.292 56.100 -0.170 0.000 0.905 10 R CB 1.249 31.435 30.300 -0.190 0.000 1.144 10 R HN 0.837 nan 8.270 nan 0.000 0.459 11 H N 0.366 119.357 119.070 -0.132 0.000 2.836 11 H HA 0.297 4.898 4.556 0.076 0.000 0.368 11 H C 0.559 175.852 175.328 -0.058 0.000 1.164 11 H CA -0.035 55.951 56.048 -0.104 0.000 1.425 11 H CB 0.307 29.989 29.762 -0.133 0.000 1.414 11 H HN 0.889 nan 8.280 nan 0.000 0.614 12 G N 1.621 110.445 108.800 0.039 0.000 2.484 12 G HA2 0.094 4.100 3.960 0.077 0.000 0.235 12 G HA3 0.094 4.100 3.960 0.077 0.000 0.235 12 G C -0.269 174.692 174.900 0.100 0.000 1.282 12 G CA -0.650 44.460 45.100 0.017 0.000 0.857 12 G HN 0.720 nan 8.290 nan 0.000 0.571 13 E N 0.006 120.224 120.200 0.031 0.000 2.292 13 E HA 0.519 4.915 4.350 0.077 0.000 0.258 13 E C 0.738 177.382 176.600 0.073 0.000 1.115 13 E CA -0.269 56.178 56.400 0.079 0.000 0.929 13 E CB 1.727 31.444 29.700 0.028 0.000 1.161 13 E HN 0.514 nan 8.360 nan 0.000 0.453 14 G N -0.678 108.168 108.800 0.076 0.000 2.990 14 G HA2 0.420 4.426 3.960 0.077 0.000 0.208 14 G HA3 0.420 4.426 3.960 0.077 0.000 0.208 14 G C 0.582 175.518 174.900 0.060 0.000 1.334 14 G CA 0.214 45.338 45.100 0.041 0.000 1.024 14 G HN 0.454 nan 8.290 nan 0.000 0.574 15 A N -1.186 121.672 122.820 0.064 0.000 1.877 15 A HA -0.011 4.355 4.320 0.077 0.000 0.216 15 A C 2.073 179.788 177.584 0.219 0.000 1.186 15 A CA 1.724 53.831 52.037 0.117 0.000 0.620 15 A CB -0.826 18.247 19.000 0.122 0.000 0.822 15 A HN 0.605 nan 8.150 nan 0.000 0.443 16 W N 0.424 121.700 121.300 -0.040 0.000 2.325 16 W HA -0.195 4.510 4.660 0.074 0.000 0.299 16 W C 2.160 178.615 176.519 -0.108 0.000 1.215 16 W CA 1.343 58.647 57.345 -0.069 0.000 1.244 16 W CB -1.099 28.319 29.460 -0.071 0.000 1.140 16 W HN 0.604 nan 8.180 nan 0.000 0.523 17 N N 0.301 119.088 118.700 0.145 0.000 2.166 17 N HA -0.174 4.612 4.740 0.077 0.000 0.186 17 N C 1.634 177.132 175.510 -0.020 0.000 1.019 17 N CA 1.704 54.764 53.050 0.016 0.000 0.856 17 N CB -0.252 38.257 38.487 0.037 0.000 0.993 17 N HN 0.004 nan 8.380 nan 0.000 0.426 18 K N -0.233 120.175 120.400 0.014 0.000 2.365 18 K HA -0.022 4.344 4.320 0.077 0.000 0.199 18 K C 0.249 176.835 176.600 -0.024 0.000 1.045 18 K CA 0.832 57.117 56.287 -0.004 0.000 0.962 18 K CB 0.106 32.613 32.500 0.013 0.000 0.759 18 K HN 0.479 nan 8.250 nan 0.000 0.469 19 E N 0.400 120.580 120.200 -0.033 0.000 2.496 19 E HA 0.086 4.482 4.350 0.077 0.000 0.202 19 E C -0.739 175.770 176.600 -0.152 0.000 1.021 19 E CA -0.250 56.101 56.400 -0.081 0.000 1.015 19 E CB -0.033 29.615 29.700 -0.088 0.000 1.102 19 E HN 0.211 nan 8.360 nan 0.000 0.452 20 N N 1.899 120.499 118.700 -0.167 0.000 2.701 20 N HA -0.244 4.543 4.740 0.077 0.000 0.250 20 N C -0.764 174.481 175.510 -0.442 0.000 1.046 20 N CA 0.503 53.385 53.050 -0.281 0.000 0.733 20 N CB -0.653 37.709 38.487 -0.208 0.000 0.973 20 N HN 0.213 nan 8.380 nan 0.000 0.541 21 R N 0.002 120.261 120.500 -0.402 0.000 2.540 21 R HA 0.413 4.799 4.340 0.077 0.000 0.287 21 R C -0.588 175.485 176.300 -0.379 0.000 0.980 21 R CA -0.576 55.247 56.100 -0.462 0.000 0.966 21 R CB 0.739 30.659 30.300 -0.634 0.000 1.106 21 R HN -0.024 nan 8.270 nan 0.000 0.480 22 F N 0.897 120.796 119.950 -0.086 0.000 2.404 22 F HA 0.173 4.752 4.527 0.086 0.000 0.358 22 F C 1.404 177.341 175.800 0.228 0.000 1.120 22 F CA -0.763 57.186 58.000 -0.085 0.000 1.144 22 F CB 0.910 39.575 39.000 -0.559 0.000 1.133 22 F HN 0.631 nan 8.300 nan 0.000 0.495 23 C N 1.811 121.370 119.300 0.432 0.000 2.453 23 C HA -0.044 4.462 4.460 0.077 0.000 0.277 23 C C 2.293 177.377 174.990 0.157 0.000 1.262 23 C CA 1.475 60.629 59.018 0.225 0.000 1.718 23 C CB -0.804 26.954 27.740 0.031 0.000 2.031 23 C HN 1.096 nan 8.230 nan 0.000 0.480 24 S N -1.284 114.555 115.700 0.231 0.000 3.949 24 S HA -0.322 4.194 4.470 0.077 0.000 0.626 24 S C 0.476 175.174 174.600 0.164 0.000 2.168 24 S CA 1.680 60.037 58.200 0.262 0.000 4.124 24 S CB -1.796 61.570 63.200 0.276 0.000 0.220 24 S HN 0.702 nan 8.310 nan 0.000 0.750 25 W N 2.444 123.580 121.300 -0.274 0.000 2.937 25 W HA 0.331 5.028 4.660 0.063 0.000 0.245 25 W C 0.854 177.235 176.519 -0.230 0.000 1.306 25 W CA 0.309 57.466 57.345 -0.313 0.000 1.470 25 W CB -1.135 28.006 29.460 -0.533 0.000 1.132 25 W HN 0.395 nan 8.180 nan 0.000 0.675 26 V N 1.968 121.861 119.914 -0.034 0.000 2.529 26 V HA -0.129 4.037 4.120 0.077 0.000 0.292 26 V C 0.461 176.472 176.094 -0.139 0.000 1.028 26 V CA 0.073 62.306 62.300 -0.113 0.000 1.074 26 V CB 0.560 32.201 31.823 -0.304 0.000 0.958 26 V HN -0.155 nan 8.190 nan 0.000 0.481 27 D N 4.329 124.668 120.400 -0.102 0.000 2.845 27 D HA 0.108 4.795 4.640 0.077 0.000 0.235 27 D C 0.550 176.760 176.300 -0.150 0.000 1.158 27 D CA -0.072 53.859 54.000 -0.116 0.000 0.990 27 D CB -0.046 40.706 40.800 -0.080 0.000 1.094 27 D HN 0.637 nan 8.370 nan 0.000 0.486 28 Q N 1.307 120.979 119.800 -0.215 0.000 2.337 28 Q HA 0.114 4.500 4.340 0.077 0.000 0.270 28 Q C 0.353 176.233 176.000 -0.199 0.000 1.002 28 Q CA 0.145 55.802 55.803 -0.244 0.000 0.888 28 Q CB 1.283 29.807 28.738 -0.356 0.000 1.222 28 Q HN 0.223 nan 8.270 nan 0.000 0.400 29 K N 1.679 121.972 120.400 -0.178 0.000 2.219 29 K HA 0.194 4.561 4.320 0.077 0.000 0.258 29 K C -0.079 176.413 176.600 -0.181 0.000 1.008 29 K CA -0.373 55.804 56.287 -0.183 0.000 0.928 29 K CB 0.465 32.858 32.500 -0.178 0.000 0.983 29 K HN 0.419 nan 8.250 nan 0.000 0.484 30 L N 2.921 124.029 121.223 -0.192 0.000 2.485 30 L HA -0.073 4.314 4.340 0.077 0.000 0.275 30 L C 0.803 177.606 176.870 -0.113 0.000 1.207 30 L CA -0.338 54.422 54.840 -0.134 0.000 0.855 30 L CB -0.224 41.762 42.059 -0.123 0.000 1.114 30 L HN 0.754 nan 8.230 nan 0.000 0.485 31 N N 0.660 119.319 118.700 -0.069 0.000 2.366 31 N HA 0.081 4.867 4.740 0.077 0.000 0.277 31 N C 0.587 176.071 175.510 -0.043 0.000 1.275 31 N CA -0.532 52.487 53.050 -0.052 0.000 0.964 31 N CB 0.314 38.782 38.487 -0.031 0.000 1.167 31 N HN 0.429 nan 8.380 nan 0.000 0.568 32 S N -1.211 114.471 115.700 -0.031 0.000 2.402 32 S HA -0.160 4.356 4.470 0.077 0.000 0.229 32 S C 1.372 175.964 174.600 -0.013 0.000 1.021 32 S CA 0.775 58.962 58.200 -0.023 0.000 0.974 32 S CB -0.456 62.735 63.200 -0.016 0.000 0.800 32 S HN 0.704 nan 8.310 nan 0.000 0.484 33 E N 1.472 121.666 120.200 -0.010 0.000 2.023 33 E HA -0.165 4.231 4.350 0.077 0.000 0.196 33 E C 2.244 178.843 176.600 -0.001 0.000 1.003 33 E CA 1.484 57.882 56.400 -0.004 0.000 0.809 33 E CB -0.732 28.967 29.700 -0.001 0.000 0.755 33 E HN 0.484 nan 8.360 nan 0.000 0.449 34 G N 0.969 109.770 108.800 0.001 0.000 2.475 34 G HA2 -0.274 3.732 3.960 0.077 0.000 0.220 34 G HA3 -0.274 3.732 3.960 0.077 0.000 0.220 34 G C 1.701 176.603 174.900 0.003 0.000 1.125 34 G CA 1.247 46.355 45.100 0.013 0.000 0.755 34 G HN 0.257 nan 8.290 nan 0.000 0.565 35 M N 0.527 120.121 119.600 -0.010 0.000 2.123 35 M HA -0.009 4.517 4.480 0.077 0.000 0.263 35 M C 2.608 178.913 176.300 0.008 0.000 1.069 35 M CA 1.795 57.093 55.300 -0.004 0.000 1.133 35 M CB -0.207 32.384 32.600 -0.014 0.000 1.356 35 M HN 0.403 nan 8.290 nan 0.000 0.415 36 E N 0.627 120.830 120.200 0.004 0.000 2.110 36 E HA -0.187 4.209 4.350 0.077 0.000 0.193 36 E C 1.553 178.158 176.600 0.008 0.000 0.988 36 E CA 1.417 57.821 56.400 0.008 0.000 0.804 36 E CB -0.718 28.985 29.700 0.005 0.000 0.745 36 E HN 0.479 nan 8.360 nan 0.000 0.458 37 E N 0.648 120.850 120.200 0.004 0.000 2.058 37 E HA -0.213 4.183 4.350 0.077 0.000 0.194 37 E C 2.158 178.759 176.600 0.003 0.000 0.997 37 E CA 1.309 57.709 56.400 -0.000 0.000 0.801 37 E CB -0.249 29.448 29.700 -0.005 0.000 0.746 37 E HN 0.448 nan 8.360 nan 0.000 0.450 38 A N 1.445 124.270 122.820 0.008 0.000 1.898 38 A HA -0.170 4.196 4.320 0.077 0.000 0.216 38 A C 2.094 179.690 177.584 0.019 0.000 1.181 38 A CA 1.155 53.197 52.037 0.010 0.000 0.620 38 A CB -0.381 18.629 19.000 0.016 0.000 0.819 38 A HN 0.082 nan 8.150 nan 0.000 0.442 39 R N -0.306 120.209 120.500 0.025 0.000 2.081 39 R HA -0.120 4.266 4.340 0.077 0.000 0.235 39 R C 1.852 178.171 176.300 0.031 0.000 1.131 39 R CA 1.428 57.547 56.100 0.032 0.000 0.960 39 R CB -0.383 29.936 30.300 0.030 0.000 0.856 39 R HN 0.519 nan 8.270 nan 0.000 0.436 40 N N 0.586 119.300 118.700 0.023 0.000 2.104 40 N HA -0.161 4.625 4.740 0.077 0.000 0.190 40 N C 1.852 177.379 175.510 0.028 0.000 1.024 40 N CA 1.211 54.275 53.050 0.023 0.000 0.853 40 N CB -0.625 37.870 38.487 0.014 0.000 1.008 40 N HN 0.231 nan 8.380 nan 0.000 0.424 41 C N 0.410 119.723 119.300 0.021 0.000 2.413 41 C HA -0.075 4.431 4.460 0.077 0.000 0.276 41 C C 2.772 177.792 174.990 0.049 0.000 1.248 41 C CA 0.927 59.960 59.018 0.025 0.000 1.742 41 C CB -1.452 26.290 27.740 0.004 0.000 2.017 41 C HN 0.555 nan 8.230 nan 0.000 0.481 42 G N 0.200 109.031 108.800 0.052 0.000 2.404 42 G HA2 -0.194 3.812 3.960 0.077 0.000 0.215 42 G HA3 -0.194 3.812 3.960 0.077 0.000 0.215 42 G C 1.670 176.623 174.900 0.088 0.000 1.174 42 G CA 0.703 45.849 45.100 0.078 0.000 0.780 42 G HN 0.604 nan 8.290 nan 0.000 0.537 43 K N -0.198 120.243 120.400 0.068 0.000 2.044 43 K HA -0.193 4.173 4.320 0.077 0.000 0.210 43 K C 2.574 179.221 176.600 0.078 0.000 1.049 43 K CA 1.688 58.015 56.287 0.066 0.000 0.927 43 K CB -0.156 32.374 32.500 0.050 0.000 0.713 43 K HN 0.285 nan 8.250 nan 0.000 0.443 44 Q N 1.226 121.072 119.800 0.077 0.000 2.084 44 Q HA -0.086 4.300 4.340 0.077 0.000 0.202 44 Q C 1.867 177.945 176.000 0.131 0.000 0.978 44 Q CA 1.454 57.311 55.803 0.089 0.000 0.844 44 Q CB -0.172 28.610 28.738 0.073 0.000 0.898 44 Q HN 0.294 nan 8.270 nan 0.000 0.426 45 L N 0.167 121.476 121.223 0.142 0.000 2.093 45 L HA -0.130 4.256 4.340 0.077 0.000 0.208 45 L C 2.528 179.546 176.870 0.246 0.000 1.085 45 L CA 1.508 56.482 54.840 0.223 0.000 0.755 45 L CB -0.481 41.700 42.059 0.204 0.000 0.904 45 L HN 0.233 nan 8.230 nan 0.000 0.435 46 K N 0.682 121.180 120.400 0.164 0.000 2.026 46 K HA -0.188 4.178 4.320 0.077 0.000 0.208 46 K C 2.151 178.809 176.600 0.096 0.000 1.048 46 K CA 1.356 57.715 56.287 0.121 0.000 0.929 46 K CB -0.146 32.411 32.500 0.096 0.000 0.713 46 K HN 0.236 nan 8.250 nan 0.000 0.439 47 A N 1.087 123.963 122.820 0.094 0.000 2.032 47 A HA -0.119 4.247 4.320 0.077 0.000 0.221 47 A C 1.841 179.470 177.584 0.076 0.000 1.165 47 A CA 1.292 53.374 52.037 0.075 0.000 0.645 47 A CB -0.453 18.590 19.000 0.072 0.000 0.807 47 A HN 0.377 nan 8.150 nan 0.000 0.453 48 L N -0.904 120.394 121.223 0.125 0.000 2.629 48 L HA 0.087 4.473 4.340 0.077 0.000 0.230 48 L C 0.681 177.526 176.870 -0.041 0.000 1.151 48 L CA -0.091 54.810 54.840 0.102 0.000 0.924 48 L CB -0.496 41.740 42.059 0.295 0.000 1.137 48 L HN 0.432 nan 8.230 nan 0.000 0.457 49 N N 1.008 119.702 118.700 -0.010 0.000 2.698 49 N HA -0.281 4.505 4.740 0.077 0.000 0.258 49 N C -0.391 175.004 175.510 -0.192 0.000 0.978 49 N CA 0.396 53.407 53.050 -0.066 0.000 0.777 49 N CB -1.118 37.320 38.487 -0.082 0.000 0.907 49 N HN 0.111 nan 8.380 nan 0.000 0.543 50 F N 0.675 120.532 119.950 -0.154 0.000 2.538 50 F HA 0.140 4.713 4.527 0.078 0.000 0.371 50 F C 1.286 176.842 175.800 -0.407 0.000 1.087 50 F CA 0.362 58.137 58.000 -0.375 0.000 1.250 50 F CB 0.628 39.282 39.000 -0.577 0.000 1.110 50 F HN 0.115 nan 8.300 nan 0.000 0.570 51 E N 4.616 124.637 120.200 -0.298 0.000 2.207 51 E HA 0.231 4.627 4.350 0.077 0.000 0.250 51 E C -1.114 175.377 176.600 -0.182 0.000 0.890 51 E CA -0.472 55.833 56.400 -0.159 0.000 0.749 51 E CB 1.062 30.734 29.700 -0.047 0.000 1.193 51 E HN 0.357 nan 8.360 nan 0.000 0.423 52 F N 1.372 121.357 119.950 0.058 0.000 2.371 52 F HA 0.176 4.749 4.527 0.077 0.000 0.329 52 F C 1.478 177.242 175.800 -0.060 0.000 1.107 52 F CA -0.207 57.801 58.000 0.013 0.000 1.137 52 F CB 0.998 39.973 39.000 -0.041 0.000 1.214 52 F HN 0.391 nan 8.300 nan 0.000 0.536 53 D N 0.917 121.424 120.400 0.180 0.000 2.423 53 D HA 0.170 4.856 4.640 0.077 0.000 0.208 53 D C -0.294 176.016 176.300 0.018 0.000 1.068 53 D CA 0.686 54.746 54.000 0.101 0.000 0.860 53 D CB 1.215 42.095 40.800 0.133 0.000 0.992 53 D HN 0.041 nan 8.370 nan 0.000 0.504 54 L N 1.146 122.366 121.223 -0.005 0.000 2.592 54 L HA 0.302 4.688 4.340 0.077 0.000 0.258 54 L C -1.533 175.185 176.870 -0.253 0.000 0.926 54 L CA -0.636 54.101 54.840 -0.171 0.000 0.885 54 L CB 2.228 44.169 42.059 -0.198 0.000 1.380 54 L HN -0.353 nan 8.230 nan 0.000 0.415 55 V N 3.789 123.456 119.914 -0.412 0.000 2.555 55 V HA 0.576 4.743 4.120 0.077 0.000 0.302 55 V C -0.709 175.039 176.094 -0.575 0.000 1.038 55 V CA -0.546 61.518 62.300 -0.394 0.000 0.887 55 V CB 1.964 33.614 31.823 -0.287 0.000 0.991 55 V HN 0.504 nan 8.190 nan 0.000 0.434 56 F N 2.228 122.150 119.950 -0.047 0.000 2.482 56 F HA 0.719 5.298 4.527 0.086 0.000 0.331 56 F C 0.539 176.328 175.800 -0.018 0.000 1.115 56 F CA -0.419 57.594 58.000 0.022 0.000 0.955 56 F CB 2.321 41.382 39.000 0.101 0.000 1.136 56 F HN 0.607 nan 8.300 nan 0.000 0.452 57 T N -1.411 113.222 114.554 0.131 0.000 2.864 57 T HA 0.661 5.058 4.350 0.077 0.000 0.289 57 T C -0.012 174.685 174.700 -0.004 0.000 1.082 57 T CA -0.722 61.378 62.100 0.001 0.000 1.009 57 T CB 1.461 70.259 68.868 -0.117 0.000 1.234 57 T HN 0.629 nan 8.240 nan 0.000 0.526 58 S N -0.035 115.645 115.700 -0.033 0.000 2.652 58 S HA 0.295 4.811 4.470 0.077 0.000 0.267 58 S C 1.483 176.024 174.600 -0.099 0.000 1.201 58 S CA -0.095 58.081 58.200 -0.040 0.000 0.996 58 S CB 0.331 63.606 63.200 0.126 0.000 1.054 58 S HN 1.648 nan 8.310 nan 0.000 0.561 59 V N -1.260 118.573 119.914 -0.135 0.000 3.649 59 V HA 0.417 4.583 4.120 0.077 0.000 0.275 59 V C 0.188 176.165 176.094 -0.195 0.000 1.281 59 V CA -0.060 62.134 62.300 -0.177 0.000 1.143 59 V CB -1.348 30.349 31.823 -0.210 0.000 0.892 59 V HN 0.598 nan 8.190 nan 0.000 0.441 60 L N 3.030 124.165 121.223 -0.147 0.000 2.305 60 L HA 0.358 4.744 4.340 0.077 0.000 0.281 60 L C 1.988 178.765 176.870 -0.156 0.000 1.085 60 L CA 0.061 54.819 54.840 -0.137 0.000 0.813 60 L CB 1.079 43.081 42.059 -0.096 0.000 1.157 60 L HN 0.379 nan 8.230 nan 0.000 0.436 61 N N 5.065 123.665 118.700 -0.166 0.000 2.205 61 N HA -0.254 4.532 4.740 0.077 0.000 0.186 61 N C 1.553 176.968 175.510 -0.158 0.000 1.015 61 N CA 1.292 54.236 53.050 -0.177 0.000 0.862 61 N CB -0.094 38.351 38.487 -0.070 0.000 0.986 61 N HN 0.718 nan 8.380 nan 0.000 0.429 62 R N 1.000 121.380 120.500 -0.200 0.000 2.105 62 R HA -0.105 4.281 4.340 0.077 0.000 0.239 62 R C 2.360 178.449 176.300 -0.352 0.000 1.135 62 R CA 1.961 57.871 56.100 -0.315 0.000 0.967 62 R CB -0.839 29.108 30.300 -0.588 0.000 0.861 62 R HN 0.382 nan 8.270 nan 0.000 0.442 63 S N 0.922 116.409 115.700 -0.354 0.000 2.406 63 S HA -0.022 4.494 4.470 0.077 0.000 0.228 63 S C 2.102 176.507 174.600 -0.325 0.000 1.020 63 S CA 0.566 58.568 58.200 -0.330 0.000 0.965 63 S CB -0.265 62.700 63.200 -0.391 0.000 0.798 63 S HN 0.388 nan 8.310 nan 0.000 0.488 64 I N 1.211 121.527 120.570 -0.424 0.000 2.193 64 I HA -0.133 4.083 4.170 0.077 0.000 0.240 64 I C 2.855 178.405 176.117 -0.945 0.000 1.084 64 I CA 1.422 62.288 61.300 -0.724 0.000 1.365 64 I CB -0.728 36.745 38.000 -0.879 0.000 1.064 64 I HN 0.358 nan 8.210 nan 0.000 0.410 65 H N 0.751 119.407 119.070 -0.691 0.000 2.353 65 H HA -0.156 4.446 4.556 0.076 0.000 0.298 65 H C 2.411 177.622 175.328 -0.197 0.000 1.103 65 H CA 2.143 57.950 56.048 -0.401 0.000 1.293 65 H CB -0.501 29.119 29.762 -0.237 0.000 1.372 65 H HN 0.332 nan 8.280 nan 0.000 0.501 66 T N 0.942 115.447 114.554 -0.082 0.000 2.665 66 T HA -0.180 4.216 4.350 0.077 0.000 0.268 66 T C 2.324 176.986 174.700 -0.063 0.000 1.035 66 T CA 1.466 63.534 62.100 -0.053 0.000 1.151 66 T CB -0.508 68.327 68.868 -0.056 0.000 0.862 66 T HN 0.475 nan 8.240 nan 0.000 0.438 67 A N 0.843 123.579 122.820 -0.140 0.000 1.908 67 A HA -0.111 4.255 4.320 0.077 0.000 0.218 67 A C 2.120 179.732 177.584 0.048 0.000 1.181 67 A CA 1.434 53.406 52.037 -0.109 0.000 0.627 67 A CB -0.972 17.927 19.000 -0.168 0.000 0.818 67 A HN 0.582 nan 8.150 nan 0.000 0.445 68 W N -0.032 121.203 121.300 -0.109 0.000 2.358 68 W HA -0.035 4.673 4.660 0.079 0.000 0.303 68 W C 2.092 178.582 176.519 -0.049 0.000 1.208 68 W CA 0.796 58.085 57.345 -0.093 0.000 1.274 68 W CB -1.299 28.097 29.460 -0.107 0.000 1.138 68 W HN 0.274 nan 8.180 nan 0.000 0.515 69 L N -0.575 120.772 121.223 0.207 0.000 2.093 69 L HA -0.199 4.187 4.340 0.077 0.000 0.208 69 L C 2.313 179.228 176.870 0.075 0.000 1.085 69 L CA 1.072 55.988 54.840 0.125 0.000 0.755 69 L CB -0.910 41.211 42.059 0.102 0.000 0.904 69 L HN -0.144 nan 8.230 nan 0.000 0.435 70 I N -0.309 120.290 120.570 0.048 0.000 2.163 70 I HA -0.329 3.887 4.170 0.077 0.000 0.243 70 I C 2.428 178.569 176.117 0.040 0.000 1.085 70 I CA 1.482 62.799 61.300 0.029 0.000 1.347 70 I CB -0.247 37.736 38.000 -0.027 0.000 1.044 70 I HN 0.198 nan 8.210 nan 0.000 0.408 71 L N 0.244 121.480 121.223 0.022 0.000 2.083 71 L HA -0.235 4.151 4.340 0.077 0.000 0.209 71 L C 2.619 179.495 176.870 0.010 0.000 1.083 71 L CA 1.491 56.329 54.840 -0.004 0.000 0.752 71 L CB -0.655 41.375 42.059 -0.049 0.000 0.899 71 L HN 0.364 nan 8.230 nan 0.000 0.433 72 E N 0.373 120.589 120.200 0.026 0.000 2.058 72 E HA -0.261 4.136 4.350 0.077 0.000 0.194 72 E C 1.933 178.559 176.600 0.043 0.000 0.997 72 E CA 1.419 57.836 56.400 0.029 0.000 0.801 72 E CB 0.086 29.806 29.700 0.033 0.000 0.746 72 E HN 0.381 nan 8.360 nan 0.000 0.450 73 E N 0.262 120.493 120.200 0.052 0.000 2.209 73 E HA -0.167 4.229 4.350 0.077 0.000 0.196 73 E C 2.176 178.817 176.600 0.069 0.000 0.993 73 E CA 0.816 57.251 56.400 0.058 0.000 0.819 73 E CB -0.086 29.650 29.700 0.060 0.000 0.745 73 E HN 0.440 nan 8.360 nan 0.000 0.477 74 L N -0.592 120.678 121.223 0.078 0.000 2.509 74 L HA 0.133 4.520 4.340 0.077 0.000 0.222 74 L C 1.305 178.225 176.870 0.084 0.000 1.123 74 L CA 0.417 55.312 54.840 0.092 0.000 0.856 74 L CB -0.046 42.091 42.059 0.129 0.000 0.985 74 L HN 0.162 nan 8.230 nan 0.000 0.456 75 G N 0.560 109.401 108.800 0.069 0.000 2.221 75 G HA2 -0.312 3.694 3.960 0.077 0.000 0.265 75 G HA3 -0.312 3.694 3.960 0.077 0.000 0.265 75 G C 0.416 175.385 174.900 0.116 0.000 1.041 75 G CA 0.190 45.347 45.100 0.094 0.000 0.807 75 G HN 0.504 nan 8.290 nan 0.000 0.502 76 Q N -1.145 118.643 119.800 -0.021 0.000 2.165 76 Q HA 0.282 4.668 4.340 0.077 0.000 0.245 76 Q C 1.449 177.168 176.000 -0.469 0.000 0.841 76 Q CA -0.110 55.498 55.803 -0.326 0.000 1.078 76 Q CB 0.379 28.973 28.738 -0.241 0.000 1.169 76 Q HN 0.577 nan 8.270 nan 0.000 0.475 77 E N 0.469 120.553 120.200 -0.193 0.000 2.265 77 E HA -0.177 4.219 4.350 0.077 0.000 0.196 77 E C 1.328 177.842 176.600 -0.144 0.000 0.996 77 E CA 1.221 57.532 56.400 -0.148 0.000 0.832 77 E CB -0.084 29.572 29.700 -0.073 0.000 0.756 77 E HN 0.585 nan 8.360 nan 0.000 0.491 78 W N 0.275 121.562 121.300 -0.021 0.000 2.595 78 W HA 0.119 4.826 4.660 0.078 0.000 0.257 78 W C -0.105 176.406 176.519 -0.012 0.000 1.267 78 W CA -0.129 57.202 57.345 -0.023 0.000 1.300 78 W CB -0.670 28.782 29.460 -0.014 0.000 1.120 78 W HN -0.251 nan 8.180 nan 0.000 0.618 79 V N 4.924 124.423 119.914 -0.691 0.000 2.599 79 V HA -0.010 4.156 4.120 0.077 0.000 0.300 79 V C -1.544 174.426 176.094 -0.207 0.000 1.034 79 V CA -1.012 60.956 62.300 -0.554 0.000 1.115 79 V CB -0.236 31.187 31.823 -0.668 0.000 0.934 79 V HN -0.247 nan 8.190 nan 0.000 0.485 80 P HA 0.171 nan 4.420 nan 0.000 0.268 80 P C -0.755 176.444 177.300 -0.168 0.000 1.205 80 P CA 0.025 63.071 63.100 -0.090 0.000 0.771 80 P CB 0.498 32.158 31.700 -0.067 0.000 0.858 81 V N 2.750 122.592 119.914 -0.121 0.000 2.448 81 V HA 0.350 4.516 4.120 0.077 0.000 0.295 81 V C 0.174 176.193 176.094 -0.124 0.000 1.025 81 V CA -0.485 61.733 62.300 -0.138 0.000 0.859 81 V CB 1.434 33.255 31.823 -0.004 0.000 0.988 81 V HN 0.524 nan 8.190 nan 0.000 0.431 82 E N 2.751 122.830 120.200 -0.202 0.000 2.183 82 E HA 0.660 5.056 4.350 0.077 0.000 0.271 82 E C -0.974 175.679 176.600 0.089 0.000 0.919 82 E CA -0.336 56.047 56.400 -0.028 0.000 0.781 82 E CB 1.761 31.489 29.700 0.046 0.000 1.140 82 E HN 0.678 nan 8.360 nan 0.000 0.402 83 S N 1.853 117.602 115.700 0.080 0.000 2.536 83 S HA 0.599 5.116 4.470 0.077 0.000 0.298 83 S C -1.274 173.311 174.600 -0.024 0.000 1.083 83 S CA -0.729 57.483 58.200 0.020 0.000 0.995 83 S CB 1.838 65.007 63.200 -0.052 0.000 1.058 83 S HN 0.399 nan 8.310 nan 0.000 0.488 84 S N 1.955 117.559 115.700 -0.160 0.000 2.572 84 S HA 0.337 4.853 4.470 0.077 0.000 0.274 84 S C 0.506 174.919 174.600 -0.311 0.000 1.150 84 S CA -0.838 57.142 58.200 -0.366 0.000 0.944 84 S CB 0.533 63.048 63.200 -1.143 0.000 1.071 84 S HN 0.935 nan 8.310 nan 0.000 0.479 85 W N 5.801 126.938 121.300 -0.272 0.000 2.359 85 W HA -0.122 4.587 4.660 0.080 0.000 0.275 85 W C 0.740 177.099 176.519 -0.267 0.000 1.217 85 W CA 0.771 57.948 57.345 -0.280 0.000 1.196 85 W CB -0.577 28.803 29.460 -0.134 0.000 1.129 85 W HN 0.713 nan 8.180 nan 0.000 0.566 86 R N 0.256 120.007 120.500 -1.248 0.000 2.328 86 R HA -0.066 4.320 4.340 0.077 0.000 0.207 86 R C 1.512 177.468 176.300 -0.573 0.000 1.056 86 R CA 0.512 55.872 56.100 -1.233 0.000 1.016 86 R CB -0.191 29.398 30.300 -1.185 0.000 0.872 86 R HN 0.129 nan 8.270 nan 0.000 0.471 87 L N 0.457 121.439 121.223 -0.402 0.000 2.640 87 L HA 0.152 4.539 4.340 0.077 0.000 0.230 87 L C -0.218 176.632 176.870 -0.033 0.000 1.123 87 L CA 0.042 54.796 54.840 -0.144 0.000 0.900 87 L CB -0.583 41.442 42.059 -0.056 0.000 1.146 87 L HN -0.049 nan 8.230 nan 0.000 0.484 88 N N 1.175 119.769 118.700 -0.176 0.000 2.353 88 N HA -0.085 4.702 4.740 0.077 0.000 0.248 88 N C 0.461 175.837 175.510 -0.224 0.000 1.240 88 N CA 0.239 53.083 53.050 -0.344 0.000 0.862 88 N CB 0.253 38.312 38.487 -0.712 0.000 1.086 88 N HN 0.101 nan 8.380 nan 0.000 0.453 89 E N 1.177 121.062 120.200 -0.524 0.000 2.485 89 E HA -0.147 4.249 4.350 0.077 0.000 0.266 89 E C -0.089 176.595 176.600 0.140 0.000 1.090 89 E CA 0.008 56.311 56.400 -0.161 0.000 0.987 89 E CB 0.440 29.997 29.700 -0.239 0.000 0.974 89 E HN 0.356 nan 8.360 nan 0.000 0.455 90 R N 2.377 122.958 120.500 0.135 0.000 2.566 90 R HA -0.114 4.272 4.340 0.077 0.000 0.273 90 R C -0.349 176.010 176.300 0.098 0.000 0.981 90 R CA 0.013 56.135 56.100 0.036 0.000 1.091 90 R CB 0.190 30.313 30.300 -0.295 0.000 0.924 90 R HN 0.561 nan 8.270 nan 0.000 0.411 91 H N 4.516 123.521 119.070 -0.108 0.000 2.782 91 H HA 0.027 4.627 4.556 0.074 0.000 0.285 91 H C -0.396 174.678 175.328 -0.423 0.000 1.093 91 H CA 0.089 55.917 56.048 -0.366 0.000 1.410 91 H CB 0.371 29.681 29.762 -0.754 0.000 1.439 91 H HN 0.628 nan 8.280 nan 0.000 0.469 92 Y N 3.537 123.834 120.300 -0.005 0.000 2.471 92 Y HA 0.068 4.672 4.550 0.090 0.000 0.286 92 Y C 1.955 177.786 175.900 -0.114 0.000 1.188 92 Y CA 0.697 58.722 58.100 -0.125 0.000 1.286 92 Y CB 0.208 38.559 38.460 -0.180 0.000 1.072 92 Y HN 1.026 nan 8.280 nan 0.000 0.517 93 G N 1.073 109.948 108.800 0.125 0.000 2.583 93 G HA2 -0.437 3.569 3.960 0.077 0.000 0.292 93 G HA3 -0.437 3.569 3.960 0.077 0.000 0.292 93 G C 1.464 176.296 174.900 -0.114 0.000 1.203 93 G CA 0.512 45.543 45.100 -0.115 0.000 0.987 93 G HN 0.534 nan 8.290 nan 0.000 0.554 94 A N -0.515 122.223 122.820 -0.136 0.000 2.076 94 A HA 0.171 4.537 4.320 0.077 0.000 0.220 94 A C 2.573 180.275 177.584 0.197 0.000 1.160 94 A CA 2.244 54.306 52.037 0.042 0.000 0.653 94 A CB -0.414 18.619 19.000 0.055 0.000 0.801 94 A HN 0.973 nan 8.150 nan 0.000 0.455 95 L N -0.405 120.866 121.223 0.080 0.000 2.376 95 L HA 0.036 4.423 4.340 0.077 0.000 0.219 95 L C 0.425 177.453 176.870 0.263 0.000 1.133 95 L CA -0.064 54.889 54.840 0.188 0.000 0.816 95 L CB -0.722 41.437 42.059 0.167 0.000 0.933 95 L HN 0.289 nan 8.230 nan 0.000 0.449 96 I N 1.327 122.044 120.570 0.245 0.000 2.919 96 I HA -0.147 4.070 4.170 0.077 0.000 0.299 96 I C 1.453 177.754 176.117 0.307 0.000 1.221 96 I CA 1.190 62.639 61.300 0.247 0.000 1.424 96 I CB -0.061 38.011 38.000 0.120 0.000 1.358 96 I HN 0.404 nan 8.210 nan 0.000 0.551 97 G N 5.156 113.998 108.800 0.070 0.000 2.279 97 G HA2 -0.237 3.769 3.960 0.077 0.000 0.223 97 G HA3 -0.237 3.769 3.960 0.077 0.000 0.223 97 G C 0.257 174.960 174.900 -0.329 0.000 1.015 97 G CA -0.531 44.412 45.100 -0.262 0.000 0.621 97 G HN 0.456 nan 8.290 nan 0.000 0.506 98 L N 2.274 123.449 121.223 -0.080 0.000 2.426 98 L HA 0.356 4.742 4.340 0.077 0.000 0.271 98 L C 1.075 177.854 176.870 -0.151 0.000 1.169 98 L CA -0.237 54.565 54.840 -0.062 0.000 0.836 98 L CB 0.448 42.559 42.059 0.087 0.000 1.112 98 L HN 0.632 nan 8.230 nan 0.000 0.465 99 N N 1.680 120.285 118.700 -0.158 0.000 2.327 99 N HA 0.125 4.911 4.740 0.077 0.000 0.257 99 N C 0.703 176.167 175.510 -0.077 0.000 1.281 99 N CA -0.620 52.330 53.050 -0.166 0.000 0.942 99 N CB 0.520 38.911 38.487 -0.159 0.000 1.199 99 N HN 0.295 nan 8.380 nan 0.000 0.532 100 R N -0.428 120.023 120.500 -0.081 0.000 2.112 100 R HA -0.158 4.228 4.340 0.077 0.000 0.242 100 R C 1.580 177.887 176.300 0.012 0.000 1.137 100 R CA 1.734 57.821 56.100 -0.021 0.000 0.944 100 R CB -0.608 29.672 30.300 -0.033 0.000 0.857 100 R HN 0.700 nan 8.270 nan 0.000 0.435 101 E N 0.041 120.235 120.200 -0.010 0.000 2.077 101 E HA -0.160 4.236 4.350 0.077 0.000 0.193 101 E C 2.045 178.654 176.600 0.016 0.000 0.989 101 E CA 1.371 57.771 56.400 0.001 0.000 0.800 101 E CB -0.081 29.611 29.700 -0.014 0.000 0.746 101 E HN 0.415 nan 8.360 nan 0.000 0.452 102 Q N -0.493 119.314 119.800 0.012 0.000 2.050 102 Q HA -0.116 4.270 4.340 0.077 0.000 0.202 102 Q C 2.266 178.317 176.000 0.085 0.000 0.980 102 Q CA 1.504 57.324 55.803 0.027 0.000 0.840 102 Q CB -0.194 28.551 28.738 0.012 0.000 0.898 102 Q HN 0.316 nan 8.270 nan 0.000 0.424 103 M N 0.202 119.888 119.600 0.143 0.000 2.065 103 M HA -0.223 4.303 4.480 0.077 0.000 0.259 103 M C 2.430 178.890 176.300 0.266 0.000 1.069 103 M CA 1.643 57.118 55.300 0.292 0.000 1.110 103 M CB -0.470 32.301 32.600 0.286 0.000 1.328 103 M HN 0.282 nan 8.290 nan 0.000 0.405 104 A N 0.570 123.480 122.820 0.150 0.000 1.883 104 A HA -0.170 4.196 4.320 0.077 0.000 0.217 104 A C 2.120 179.742 177.584 0.064 0.000 1.186 104 A CA 1.658 53.754 52.037 0.097 0.000 0.624 104 A CB -1.087 17.946 19.000 0.055 0.000 0.822 104 A HN 0.466 nan 8.150 nan 0.000 0.444 105 L N -0.429 120.815 121.223 0.036 0.000 2.046 105 L HA -0.204 4.182 4.340 0.077 0.000 0.208 105 L C 2.127 178.973 176.870 -0.041 0.000 1.077 105 L CA 1.400 56.240 54.840 -0.001 0.000 0.747 105 L CB -0.565 41.489 42.059 -0.009 0.000 0.896 105 L HN 0.379 nan 8.230 nan 0.000 0.432 106 N N -1.611 117.035 118.700 -0.090 0.000 2.376 106 N HA -0.084 4.702 4.740 0.077 0.000 0.177 106 N C 1.572 176.813 175.510 -0.448 0.000 1.024 106 N CA 0.987 53.852 53.050 -0.309 0.000 0.893 106 N CB -0.017 38.187 38.487 -0.471 0.000 0.980 106 N HN 0.455 nan 8.380 nan 0.000 0.439 107 H N -1.477 117.671 119.070 0.131 0.000 3.091 107 H HA 0.374 4.978 4.556 0.080 0.000 0.249 107 H C 0.659 176.012 175.328 0.042 0.000 0.985 107 H CA 0.728 56.873 56.048 0.161 0.000 1.177 107 H CB 1.261 31.258 29.762 0.392 0.000 1.456 107 H HN 0.135 nan 8.280 nan 0.000 0.467 108 G N 1.751 110.613 108.800 0.103 0.000 2.906 108 G HA2 -0.160 3.846 3.960 0.077 0.000 0.686 108 G HA3 -0.160 3.846 3.960 0.077 0.000 0.686 108 G C 0.377 175.273 174.900 -0.006 0.000 1.170 108 G CA -0.241 44.872 45.100 0.022 0.000 0.775 108 G HN 0.178 nan 8.290 nan 0.000 0.630 109 E N 0.878 121.073 120.200 -0.008 0.000 2.160 109 E HA -0.182 4.214 4.350 0.077 0.000 0.195 109 E C 2.089 178.658 176.600 -0.050 0.000 0.991 109 E CA 1.914 58.307 56.400 -0.011 0.000 0.810 109 E CB 0.171 29.868 29.700 -0.005 0.000 0.742 109 E HN 0.702 nan 8.360 nan 0.000 0.466 110 E N 0.508 120.659 120.200 -0.082 0.000 2.072 110 E HA -0.129 4.268 4.350 0.077 0.000 0.190 110 E C 2.094 178.555 176.600 -0.231 0.000 0.982 110 E CA 0.592 56.922 56.400 -0.117 0.000 0.803 110 E CB -0.104 29.539 29.700 -0.095 0.000 0.755 110 E HN 0.103 nan 8.360 nan 0.000 0.453 111 Q N 0.406 120.004 119.800 -0.337 0.000 2.014 111 Q HA -0.151 4.236 4.340 0.077 0.000 0.207 111 Q C 2.402 177.866 176.000 -0.894 0.000 0.993 111 Q CA 1.439 56.786 55.803 -0.760 0.000 0.850 111 Q CB -0.653 27.568 28.738 -0.863 0.000 0.916 111 Q HN 0.230 nan 8.270 nan 0.000 0.417 112 V N 1.864 121.530 119.914 -0.413 0.000 2.332 112 V HA -0.319 3.847 4.120 0.077 0.000 0.248 112 V C 2.518 178.631 176.094 0.031 0.000 1.055 112 V CA 2.367 64.657 62.300 -0.016 0.000 1.038 112 V CB -0.796 31.117 31.823 0.151 0.000 0.651 112 V HN 0.469 nan 8.190 nan 0.000 0.450 113 R N 0.480 120.957 120.500 -0.037 0.000 2.096 113 R HA -0.116 4.270 4.340 0.077 0.000 0.235 113 R C 2.173 178.474 176.300 0.003 0.000 1.127 113 R CA 1.724 57.831 56.100 0.012 0.000 0.968 113 R CB -0.693 29.605 30.300 -0.004 0.000 0.861 113 R HN 0.401 nan 8.270 nan 0.000 0.440 114 L N -0.457 120.696 121.223 -0.117 0.000 2.017 114 L HA -0.136 4.250 4.340 0.077 0.000 0.208 114 L C 2.460 179.356 176.870 0.045 0.000 1.073 114 L CA 1.165 55.943 54.840 -0.104 0.000 0.745 114 L CB -0.481 41.413 42.059 -0.275 0.000 0.894 114 L HN 0.318 nan 8.230 nan 0.000 0.432 115 W N 0.157 121.474 121.300 0.028 0.000 2.388 115 W HA -0.151 4.552 4.660 0.071 0.000 0.294 115 W C 2.823 179.368 176.519 0.043 0.000 1.212 115 W CA 0.853 58.203 57.345 0.008 0.000 1.271 115 W CB -0.740 28.721 29.460 0.002 0.000 1.126 115 W HN 0.183 nan 8.180 nan 0.000 0.535 116 R N 0.841 121.534 120.500 0.321 0.000 2.075 116 R HA -0.034 4.352 4.340 0.077 0.000 0.226 116 R C 2.258 178.684 176.300 0.210 0.000 1.114 116 R CA 1.588 57.864 56.100 0.293 0.000 0.972 116 R CB -0.772 29.745 30.300 0.361 0.000 0.869 116 R HN 0.017 nan 8.270 nan 0.000 0.437 117 R N 0.288 120.886 120.500 0.164 0.000 2.090 117 R HA 0.098 4.484 4.340 0.077 0.000 0.219 117 R C 0.332 176.703 176.300 0.119 0.000 1.100 117 R CA 0.822 56.999 56.100 0.129 0.000 0.991 117 R CB -0.090 30.267 30.300 0.096 0.000 0.893 117 R HN 0.365 nan 8.270 nan 0.000 0.443 118 S N -1.072 114.694 115.700 0.110 0.000 2.608 118 S HA -0.056 4.460 4.470 0.077 0.000 0.261 118 S C 0.708 175.399 174.600 0.150 0.000 1.314 118 S CA -0.600 57.670 58.200 0.117 0.000 0.992 118 S CB 0.656 63.911 63.200 0.091 0.000 0.935 118 S HN 0.324 nan 8.310 nan 0.000 0.564 119 Y N 2.103 122.421 120.300 0.030 0.000 2.269 119 Y HA 0.057 4.618 4.550 0.018 0.000 0.294 119 Y C 1.874 177.782 175.900 0.014 0.000 1.120 119 Y CA 1.966 60.077 58.100 0.019 0.000 1.159 119 Y CB -0.232 38.238 38.460 0.017 0.000 1.024 119 Y HN 0.869 nan 8.280 nan 0.000 0.532 120 N N -0.786 117.869 118.700 -0.075 0.000 2.171 120 N HA 0.074 4.860 4.740 0.077 0.000 0.212 120 N C -1.039 174.425 175.510 -0.077 0.000 1.184 120 N CA 0.255 53.199 53.050 -0.178 0.000 0.888 120 N CB -0.310 38.137 38.487 -0.068 0.000 1.038 120 N HN 0.017 nan 8.380 nan 0.000 0.517 121 V N 1.637 121.554 119.914 0.005 0.000 2.406 121 V HA 0.319 4.485 4.120 0.077 0.000 0.272 121 V C 0.106 176.258 176.094 0.098 0.000 1.043 121 V CA -0.448 61.907 62.300 0.090 0.000 0.915 121 V CB 0.758 32.689 31.823 0.180 0.000 0.988 121 V HN 0.124 nan 8.190 nan 0.000 0.466 122 T N 8.215 122.777 114.554 0.012 0.000 2.771 122 T HA 0.349 4.745 4.350 0.077 0.000 0.291 122 T C -2.268 172.227 174.700 -0.341 0.000 0.954 122 T CA -0.966 61.041 62.100 -0.155 0.000 1.045 122 T CB 1.264 70.028 68.868 -0.173 0.000 0.917 122 T HN 0.468 nan 8.240 nan 0.000 0.484 123 P HA 0.166 nan 4.420 nan 0.000 0.270 123 P C -2.578 174.193 177.300 -0.882 0.000 1.227 123 P CA -1.282 61.032 63.100 -1.309 0.000 0.788 123 P CB -0.572 30.625 31.700 -0.837 0.000 0.926 124 P HA 0.150 nan 4.420 nan 0.000 0.271 124 P C -2.283 174.789 177.300 -0.380 0.000 1.216 124 P CA -1.292 61.509 63.100 -0.498 0.000 0.776 124 P CB -0.898 30.559 31.700 -0.405 0.000 0.881 125 P HA 0.074 nan 4.420 nan 0.000 0.271 125 P C -0.272 176.924 177.300 -0.174 0.000 1.216 125 P CA -0.100 62.836 63.100 -0.273 0.000 0.776 125 P CB 0.214 31.776 31.700 -0.229 0.000 0.881 126 I N 0.667 121.141 120.570 -0.161 0.000 2.752 126 I HA 0.048 4.264 4.170 0.077 0.000 0.289 126 I C 0.911 177.073 176.117 0.075 0.000 1.197 126 I CA 0.618 61.903 61.300 -0.025 0.000 1.432 126 I CB -0.508 37.531 38.000 0.065 0.000 1.359 126 I HN 0.201 nan 8.210 nan 0.000 0.571 127 E N 4.451 124.711 120.200 0.101 0.000 2.232 127 E HA 0.205 4.601 4.350 0.077 0.000 0.265 127 E C 0.427 176.949 176.600 -0.129 0.000 1.001 127 E CA -0.598 55.789 56.400 -0.021 0.000 0.870 127 E CB 1.042 30.729 29.700 -0.023 0.000 1.175 127 E HN 0.594 nan 8.360 nan 0.000 0.407 128 E N 0.255 120.109 120.200 -0.576 0.000 2.331 128 E HA -0.166 4.230 4.350 0.077 0.000 0.199 128 E C 1.533 177.983 176.600 -0.249 0.000 1.008 128 E CA 1.393 57.279 56.400 -0.857 0.000 0.843 128 E CB 0.057 29.312 29.700 -0.742 0.000 0.761 128 E HN 0.411 nan 8.360 nan 0.000 0.507 129 S N -0.319 115.322 115.700 -0.098 0.000 2.527 129 S HA -0.080 4.436 4.470 0.077 0.000 0.222 129 S C 0.864 175.499 174.600 0.058 0.000 0.985 129 S CA -0.118 58.071 58.200 -0.019 0.000 0.921 129 S CB -0.093 63.094 63.200 -0.022 0.000 0.772 129 S HN 0.263 nan 8.310 nan 0.000 0.529 130 H N 4.169 123.274 119.070 0.058 0.000 2.886 130 H HA 0.154 4.758 4.556 0.080 0.000 0.329 130 H C -1.676 173.730 175.328 0.130 0.000 1.044 130 H CA -1.141 54.987 56.048 0.133 0.000 1.456 130 H CB 1.316 31.209 29.762 0.219 0.000 1.464 130 H HN 0.087 nan 8.280 nan 0.000 0.573 131 P HA -0.142 nan 4.420 nan 0.000 0.226 131 P C 0.127 177.310 177.300 -0.194 0.000 1.146 131 P CA 1.346 64.349 63.100 -0.162 0.000 0.773 131 P CB -0.036 31.468 31.700 -0.326 0.000 0.772 132 Y N -3.713 116.883 120.300 0.493 0.000 2.531 132 Y HA 0.182 4.778 4.550 0.078 0.000 0.249 132 Y C 2.175 178.258 175.900 0.305 0.000 1.168 132 Y CA -0.658 57.663 58.100 0.369 0.000 1.226 132 Y CB -0.385 38.288 38.460 0.355 0.000 1.177 132 Y HN -0.162 nan 8.280 nan 0.000 0.527 133 Y N 0.975 121.489 120.300 0.357 0.000 2.145 133 Y HA -0.297 4.299 4.550 0.077 0.000 0.286 133 Y C 2.385 178.460 175.900 0.292 0.000 1.145 133 Y CA 1.845 60.136 58.100 0.318 0.000 1.148 133 Y CB 0.160 38.768 38.460 0.248 0.000 0.981 133 Y HN 0.048 nan 8.280 nan 0.000 0.507 134 Q N 0.572 120.618 119.800 0.411 0.000 2.046 134 Q HA -0.152 4.234 4.340 0.077 0.000 0.200 134 Q C 1.904 177.998 176.000 0.158 0.000 0.975 134 Q CA 1.955 57.931 55.803 0.287 0.000 0.836 134 Q CB -0.241 28.630 28.738 0.222 0.000 0.896 134 Q HN 0.468 nan 8.270 nan 0.000 0.428 135 E N -0.269 120.022 120.200 0.152 0.000 2.219 135 E HA -0.150 4.246 4.350 0.077 0.000 0.198 135 E C 1.745 178.396 176.600 0.086 0.000 0.998 135 E CA 1.011 57.492 56.400 0.135 0.000 0.818 135 E CB -0.192 29.637 29.700 0.215 0.000 0.741 135 E HN 0.429 nan 8.360 nan 0.000 0.477 136 I N -1.341 119.222 120.570 -0.011 0.000 2.368 136 I HA -0.152 4.064 4.170 0.077 0.000 0.238 136 I C 1.375 177.323 176.117 -0.281 0.000 1.076 136 I CA 0.732 61.893 61.300 -0.232 0.000 1.397 136 I CB -0.066 37.575 38.000 -0.598 0.000 1.141 136 I HN 0.040 nan 8.210 nan 0.000 0.430 137 Y N -0.271 119.935 120.300 -0.157 0.000 2.511 137 Y HA 0.032 4.626 4.550 0.073 0.000 0.279 137 Y C 1.834 177.743 175.900 0.016 0.000 1.157 137 Y CA 0.214 58.221 58.100 -0.154 0.000 1.300 137 Y CB -0.330 37.859 38.460 -0.452 0.000 1.052 137 Y HN 0.158 nan 8.280 nan 0.000 0.529 138 N N 0.280 119.069 118.700 0.149 0.000 2.398 138 N HA -0.092 4.695 4.740 0.077 0.000 0.188 138 N C -0.515 175.058 175.510 0.105 0.000 1.122 138 N CA 0.216 53.346 53.050 0.133 0.000 0.866 138 N CB -0.068 38.493 38.487 0.123 0.000 0.970 138 N HN 0.116 nan 8.380 nan 0.000 0.462 139 D N 0.227 120.702 120.400 0.125 0.000 2.277 139 D HA 0.089 4.776 4.640 0.077 0.000 0.249 139 D C 0.769 177.082 176.300 0.022 0.000 1.134 139 D CA -0.206 53.834 54.000 0.068 0.000 0.863 139 D CB 0.874 41.717 40.800 0.072 0.000 1.143 139 D HN 0.164 nan 8.370 nan 0.000 0.458 140 R N 2.985 123.472 120.500 -0.022 0.000 2.185 140 R HA -0.189 4.197 4.340 0.077 0.000 0.247 140 R C 2.117 178.351 176.300 -0.110 0.000 1.159 140 R CA 0.980 57.056 56.100 -0.040 0.000 0.988 140 R CB -0.087 30.190 30.300 -0.039 0.000 0.871 140 R HN 0.425 nan 8.270 nan 0.000 0.458 141 R N 0.092 120.445 120.500 -0.246 0.000 2.134 141 R HA -0.212 4.174 4.340 0.077 0.000 0.248 141 R C 1.242 177.286 176.300 -0.428 0.000 1.143 141 R CA 1.899 57.728 56.100 -0.451 0.000 0.957 141 R CB -0.215 29.519 30.300 -0.944 0.000 0.867 141 R HN 0.291 nan 8.270 nan 0.000 0.441 142 Y N -0.656 119.616 120.300 -0.046 0.000 2.490 142 Y HA 0.090 4.686 4.550 0.077 0.000 0.281 142 Y C 1.513 177.388 175.900 -0.040 0.000 1.174 142 Y CA 0.462 58.528 58.100 -0.056 0.000 1.295 142 Y CB 0.269 38.709 38.460 -0.033 0.000 1.062 142 Y HN -0.049 nan 8.280 nan 0.000 0.522 143 K N -0.169 120.267 120.400 0.060 0.000 2.400 143 K HA 0.056 4.422 4.320 0.077 0.000 0.194 143 K C 1.034 177.646 176.600 0.020 0.000 1.033 143 K CA 0.752 57.065 56.287 0.043 0.000 1.021 143 K CB 0.364 32.886 32.500 0.036 0.000 0.808 143 K HN 0.225 nan 8.250 nan 0.000 0.505 144 V N -2.496 117.420 119.914 0.003 0.000 3.085 144 V HA 0.266 4.432 4.120 0.077 0.000 0.345 144 V C 0.428 176.540 176.094 0.030 0.000 1.397 144 V CA -0.974 61.332 62.300 0.010 0.000 1.165 144 V CB -1.064 30.758 31.823 -0.001 0.000 1.153 144 V HN 0.004 nan 8.190 nan 0.000 0.495 145 C N 2.619 121.939 119.300 0.034 0.000 2.633 145 C HA 0.239 4.745 4.460 0.077 0.000 0.345 145 C C 2.104 177.160 174.990 0.111 0.000 1.384 145 C CA 0.758 59.825 59.018 0.082 0.000 2.418 145 C CB 0.903 28.607 27.740 -0.061 0.000 2.425 145 C HN 0.812 nan 8.230 nan 0.000 0.705 146 D N 0.019 120.550 120.400 0.219 0.000 2.371 146 D HA -0.031 4.655 4.640 0.077 0.000 0.221 146 D C 0.386 176.781 176.300 0.159 0.000 0.986 146 D CA 0.622 54.742 54.000 0.199 0.000 0.899 146 D CB -0.561 40.385 40.800 0.244 0.000 0.902 146 D HN 0.410 nan 8.370 nan 0.000 0.530 147 V N -4.273 115.711 119.914 0.116 0.000 2.769 147 V HA 0.626 4.792 4.120 0.077 0.000 0.312 147 V C -2.892 173.190 176.094 -0.020 0.000 1.061 147 V CA -2.612 59.716 62.300 0.046 0.000 0.931 147 V CB 1.594 33.441 31.823 0.039 0.000 1.010 147 V HN -0.322 nan 8.190 nan 0.000 0.433 148 P HA 0.048 nan 4.420 nan 0.000 0.267 148 P C 0.808 178.078 177.300 -0.050 0.000 1.201 148 P CA -0.047 63.042 63.100 -0.019 0.000 0.775 148 P CB 0.482 32.174 31.700 -0.012 0.000 0.854 149 L N 3.152 124.363 121.223 -0.020 0.000 2.081 149 L HA -0.243 4.144 4.340 0.077 0.000 0.212 149 L C 1.094 177.939 176.870 -0.041 0.000 1.080 149 L CA 2.260 57.100 54.840 -0.000 0.000 0.754 149 L CB -1.187 40.907 42.059 0.058 0.000 0.893 149 L HN 0.343 nan 8.230 nan 0.000 0.433 150 D N -1.857 118.511 120.400 -0.054 0.000 2.347 150 D HA -0.184 4.502 4.640 0.077 0.000 0.215 150 D C 1.946 178.182 176.300 -0.106 0.000 0.976 150 D CA 0.598 54.543 54.000 -0.092 0.000 0.884 150 D CB -0.396 40.361 40.800 -0.071 0.000 0.915 150 D HN 0.547 nan 8.370 nan 0.000 0.526 151 Q N 0.009 119.753 119.800 -0.093 0.000 2.472 151 Q HA 0.084 4.470 4.340 0.077 0.000 0.208 151 Q C 0.160 176.072 176.000 -0.147 0.000 0.958 151 Q CA -0.027 55.721 55.803 -0.092 0.000 0.932 151 Q CB 0.142 28.850 28.738 -0.050 0.000 1.007 151 Q HN 0.358 nan 8.270 nan 0.000 0.508 152 L N 2.947 124.045 121.223 -0.207 0.000 2.426 152 L HA 0.201 4.587 4.340 0.077 0.000 0.271 152 L C -1.852 174.875 176.870 -0.239 0.000 1.169 152 L CA -1.856 52.805 54.840 -0.298 0.000 0.836 152 L CB 0.116 42.019 42.059 -0.260 0.000 1.112 152 L HN 0.112 nan 8.230 nan 0.000 0.465 153 P HA 0.059 nan 4.420 nan 0.000 0.270 153 P C -0.416 176.589 177.300 -0.491 0.000 1.223 153 P CA -0.293 62.625 63.100 -0.304 0.000 0.785 153 P CB 0.839 32.397 31.700 -0.237 0.000 0.923 154 R N -0.152 120.011 120.500 -0.562 0.000 2.365 154 R HA 0.233 4.619 4.340 0.077 0.000 0.223 154 R C 0.352 175.998 176.300 -1.089 0.000 0.899 154 R CA 0.227 55.895 56.100 -0.720 0.000 1.059 154 R CB 0.010 30.064 30.300 -0.410 0.000 1.086 154 R HN 0.733 nan 8.270 nan 0.000 0.522 155 S N -1.579 113.592 115.700 -0.882 0.000 2.615 155 S HA 0.533 5.049 4.470 0.077 0.000 0.268 155 S C -1.467 172.857 174.600 -0.459 0.000 1.146 155 S CA -1.140 56.625 58.200 -0.726 0.000 0.818 155 S CB 2.170 65.061 63.200 -0.516 0.000 1.111 155 S HN 0.000 nan 8.310 nan 0.000 0.465 156 E N 0.672 120.646 120.200 -0.376 0.000 2.321 156 E HA 0.512 4.908 4.350 0.077 0.000 0.281 156 E C -0.961 175.453 176.600 -0.311 0.000 0.910 156 E CA -0.735 55.498 56.400 -0.278 0.000 0.770 156 E CB 2.345 31.940 29.700 -0.176 0.000 1.225 156 E HN 0.826 nan 8.360 nan 0.000 0.417 157 S N 1.582 117.132 115.700 -0.251 0.000 2.655 157 S HA 0.196 4.712 4.470 0.077 0.000 0.265 157 S C 1.016 175.463 174.600 -0.254 0.000 1.240 157 S CA -0.696 57.356 58.200 -0.246 0.000 0.986 157 S CB 1.010 64.074 63.200 -0.227 0.000 0.985 157 S HN 0.533 nan 8.310 nan 0.000 0.562 158 L N 1.069 122.148 121.223 -0.240 0.000 2.042 158 L HA -0.058 4.328 4.340 0.077 0.000 0.210 158 L C 2.508 179.202 176.870 -0.293 0.000 1.076 158 L CA 1.992 56.729 54.840 -0.172 0.000 0.749 158 L CB -1.043 41.021 42.059 0.009 0.000 0.893 158 L HN 0.956 nan 8.230 nan 0.000 0.432 159 K N -0.811 119.155 120.400 -0.724 0.000 2.032 159 K HA -0.206 4.161 4.320 0.077 0.000 0.209 159 K C 1.755 178.200 176.600 -0.259 0.000 1.048 159 K CA 1.791 57.641 56.287 -0.729 0.000 0.927 159 K CB -0.162 31.790 32.500 -0.915 0.000 0.712 159 K HN 0.383 nan 8.250 nan 0.000 0.441 160 D N 0.352 120.622 120.400 -0.217 0.000 2.123 160 D HA -0.151 4.535 4.640 0.077 0.000 0.196 160 D C 1.989 178.256 176.300 -0.055 0.000 0.992 160 D CA 1.063 54.996 54.000 -0.111 0.000 0.833 160 D CB -0.274 40.456 40.800 -0.116 0.000 0.954 160 D HN 0.048 nan 8.370 nan 0.000 0.455 161 V N 1.510 121.384 119.914 -0.066 0.000 2.231 161 V HA -0.255 3.911 4.120 0.077 0.000 0.248 161 V C 2.675 178.755 176.094 -0.022 0.000 1.054 161 V CA 1.452 63.740 62.300 -0.020 0.000 1.015 161 V CB -0.678 31.137 31.823 -0.014 0.000 0.638 161 V HN 0.181 nan 8.190 nan 0.000 0.444 162 L N -0.198 121.020 121.223 -0.007 0.000 2.043 162 L HA -0.273 4.114 4.340 0.077 0.000 0.212 162 L C 2.642 179.510 176.870 -0.005 0.000 1.075 162 L CA 2.060 56.909 54.840 0.016 0.000 0.752 162 L CB -0.366 41.755 42.059 0.103 0.000 0.891 162 L HN 0.413 nan 8.230 nan 0.000 0.432 163 E N -0.597 119.601 120.200 -0.003 0.000 2.150 163 E HA -0.236 4.160 4.350 0.077 0.000 0.193 163 E C 2.030 178.631 176.600 0.002 0.000 0.985 163 E CA 1.277 57.681 56.400 0.007 0.000 0.814 163 E CB 0.070 29.775 29.700 0.009 0.000 0.752 163 E HN 0.594 nan 8.360 nan 0.000 0.466 164 R N 0.489 120.979 120.500 -0.017 0.000 2.210 164 R HA 0.063 4.449 4.340 0.077 0.000 0.203 164 R C 1.985 178.159 176.300 -0.210 0.000 1.010 164 R CA 0.433 56.486 56.100 -0.078 0.000 1.008 164 R CB -0.697 29.586 30.300 -0.029 0.000 0.923 164 R HN 0.118 nan 8.270 nan 0.000 0.469 165 L N -0.174 120.960 121.223 -0.148 0.000 2.095 165 L HA 0.118 4.505 4.340 0.077 0.000 0.204 165 L C 1.983 178.835 176.870 -0.030 0.000 1.080 165 L CA 0.991 55.760 54.840 -0.118 0.000 0.759 165 L CB -0.176 41.833 42.059 -0.083 0.000 0.914 165 L HN 0.302 nan 8.230 nan 0.000 0.439 166 L N 0.342 121.536 121.223 -0.049 0.000 2.043 166 L HA -0.151 4.235 4.340 0.077 0.000 0.212 166 L C -0.350 176.525 176.870 0.009 0.000 1.075 166 L CA 1.773 56.575 54.840 -0.064 0.000 0.752 166 L CB -1.562 40.438 42.059 -0.098 0.000 0.891 166 L HN 0.278 nan 8.230 nan 0.000 0.432 167 P HA -0.211 nan 4.420 nan 0.000 0.217 167 P C 1.256 178.571 177.300 0.024 0.000 1.150 167 P CA 1.315 64.427 63.100 0.019 0.000 0.832 167 P CB -0.202 31.517 31.700 0.032 0.000 0.787 168 Y N -0.400 119.830 120.300 -0.117 0.000 2.181 168 Y HA -0.186 4.405 4.550 0.067 0.000 0.288 168 Y C 2.437 178.229 175.900 -0.179 0.000 1.146 168 Y CA 1.258 59.262 58.100 -0.160 0.000 1.164 168 Y CB -1.029 37.307 38.460 -0.208 0.000 0.982 168 Y HN 0.023 nan 8.280 nan 0.000 0.515 169 W N 1.105 122.258 121.300 -0.244 0.000 2.335 169 W HA -0.279 4.427 4.660 0.076 0.000 0.311 169 W C 1.528 177.866 176.519 -0.301 0.000 1.213 169 W CA 2.078 59.226 57.345 -0.328 0.000 1.274 169 W CB -0.615 28.683 29.460 -0.270 0.000 1.148 169 W HN 0.137 nan 8.180 nan 0.000 0.498 170 N N 0.574 119.131 118.700 -0.238 0.000 2.171 170 N HA -0.137 4.649 4.740 0.077 0.000 0.184 170 N C 1.572 176.895 175.510 -0.311 0.000 1.021 170 N CA 1.868 54.756 53.050 -0.270 0.000 0.854 170 N CB -0.527 37.929 38.487 -0.052 0.000 0.994 170 N HN 0.389 nan 8.380 nan 0.000 0.426 171 E N -0.445 119.604 120.200 -0.252 0.000 2.190 171 E HA 0.006 4.402 4.350 0.077 0.000 0.191 171 E C 1.743 178.167 176.600 -0.294 0.000 0.978 171 E CA 0.558 56.833 56.400 -0.209 0.000 0.839 171 E CB 0.380 30.019 29.700 -0.102 0.000 0.787 171 E HN 0.044 nan 8.360 nan 0.000 0.473 172 R N 0.197 120.405 120.500 -0.485 0.000 2.144 172 R HA 0.237 4.623 4.340 0.077 0.000 0.195 172 R C 1.782 177.662 176.300 -0.699 0.000 1.077 172 R CA 0.586 56.344 56.100 -0.570 0.000 1.120 172 R CB -0.164 29.643 30.300 -0.821 0.000 1.060 172 R HN 0.020 nan 8.270 nan 0.000 0.520 173 I N 0.682 120.617 120.570 -1.058 0.000 2.277 173 I HA -0.001 4.215 4.170 0.077 0.000 0.243 173 I C 2.238 177.786 176.117 -0.950 0.000 1.094 173 I CA 1.117 61.750 61.300 -1.111 0.000 1.393 173 I CB -0.385 36.906 38.000 -1.183 0.000 1.078 173 I HN 0.225 nan 8.210 nan 0.000 0.417 174 A N 1.601 123.665 122.820 -1.259 0.000 1.908 174 A HA -0.123 4.243 4.320 0.077 0.000 0.218 174 A C 0.033 177.259 177.584 -0.596 0.000 1.181 174 A CA 1.840 53.191 52.037 -1.143 0.000 0.627 174 A CB -1.946 16.398 19.000 -1.094 0.000 0.818 174 A HN 0.272 nan 8.150 nan 0.000 0.445 175 P HA -0.128 nan 4.420 nan 0.000 0.218 175 P C 1.137 178.301 177.300 -0.226 0.000 1.149 175 P CA 1.142 64.075 63.100 -0.278 0.000 0.817 175 P CB -0.005 31.567 31.700 -0.213 0.000 0.785 176 E N -0.473 119.595 120.200 -0.220 0.000 2.072 176 E HA -0.091 4.305 4.350 0.077 0.000 0.191 176 E C 2.134 178.658 176.600 -0.126 0.000 0.985 176 E CA 0.922 57.257 56.400 -0.107 0.000 0.801 176 E CB -1.197 28.512 29.700 0.015 0.000 0.750 176 E HN 0.115 nan 8.360 nan 0.000 0.452 177 V N 1.792 121.570 119.914 -0.228 0.000 2.287 177 V HA -0.252 3.914 4.120 0.077 0.000 0.248 177 V C 2.549 178.358 176.094 -0.474 0.000 1.053 177 V CA 1.547 63.682 62.300 -0.276 0.000 1.027 177 V CB -0.631 31.009 31.823 -0.305 0.000 0.646 177 V HN 0.190 nan 8.190 nan 0.000 0.447 178 L N -0.719 120.220 121.223 -0.473 0.000 2.201 178 L HA -0.094 4.292 4.340 0.077 0.000 0.212 178 L C 2.573 179.360 176.870 -0.137 0.000 1.105 178 L CA 1.188 55.773 54.840 -0.424 0.000 0.775 178 L CB -0.488 41.419 42.059 -0.253 0.000 0.913 178 L HN 0.195 nan 8.230 nan 0.000 0.440 179 R N 0.202 120.643 120.500 -0.099 0.000 2.323 179 R HA -0.014 4.372 4.340 0.077 0.000 0.198 179 R C 1.080 177.404 176.300 0.039 0.000 0.988 179 R CA 0.652 56.743 56.100 -0.015 0.000 1.041 179 R CB 0.035 30.324 30.300 -0.018 0.000 0.926 179 R HN 0.460 nan 8.270 nan 0.000 0.476 180 G N 1.121 109.956 108.800 0.059 0.000 2.131 180 G HA2 -0.264 3.742 3.960 0.077 0.000 0.223 180 G HA3 -0.264 3.742 3.960 0.077 0.000 0.223 180 G C -0.301 174.671 174.900 0.119 0.000 0.990 180 G CA -0.127 45.059 45.100 0.142 0.000 0.671 180 G HN 0.262 nan 8.290 nan 0.000 0.521 181 K N 0.509 120.960 120.400 0.087 0.000 2.118 181 K HA 0.529 4.895 4.320 0.077 0.000 0.264 181 K C 0.011 176.702 176.600 0.151 0.000 1.000 181 K CA -0.158 56.194 56.287 0.108 0.000 0.929 181 K CB 0.898 33.453 32.500 0.091 0.000 1.021 181 K HN 0.070 nan 8.250 nan 0.000 0.463 182 T N 3.077 117.739 114.554 0.180 0.000 2.738 182 T HA 0.307 4.703 4.350 0.077 0.000 0.298 182 T C -0.300 174.625 174.700 0.376 0.000 0.962 182 T CA -0.536 61.716 62.100 0.254 0.000 0.972 182 T CB 0.096 69.069 68.868 0.175 0.000 0.928 182 T HN 0.174 nan 8.240 nan 0.000 0.474 183 I N 3.930 124.729 120.570 0.380 0.000 2.412 183 I HA 0.477 4.693 4.170 0.077 0.000 0.296 183 I C -0.323 175.959 176.117 0.276 0.000 0.987 183 I CA -1.633 59.863 61.300 0.327 0.000 1.180 183 I CB 1.489 39.671 38.000 0.304 0.000 1.340 183 I HN 0.430 nan 8.210 nan 0.000 0.455 184 L N 7.767 128.964 121.223 -0.043 0.000 2.322 184 L HA 0.638 5.024 4.340 0.077 0.000 0.281 184 L C -0.898 175.919 176.870 -0.088 0.000 1.014 184 L CA 0.007 54.648 54.840 -0.330 0.000 0.815 184 L CB 0.899 42.309 42.059 -1.082 0.000 1.247 184 L HN 0.397 nan 8.230 nan 0.000 0.421 185 I N 3.943 124.500 120.570 -0.023 0.000 2.362 185 I HA 0.322 4.538 4.170 0.077 0.000 0.289 185 I C -0.222 175.870 176.117 -0.042 0.000 0.994 185 I CA -0.450 60.881 61.300 0.051 0.000 1.158 185 I CB 1.782 39.848 38.000 0.110 0.000 1.315 185 I HN 0.641 nan 8.210 nan 0.000 0.451 186 S N 5.634 121.297 115.700 -0.061 0.000 2.448 186 S HA 0.816 5.332 4.470 0.077 0.000 0.320 186 S C -0.258 174.265 174.600 -0.128 0.000 1.071 186 S CA -0.190 57.942 58.200 -0.114 0.000 1.113 186 S CB 0.625 63.734 63.200 -0.152 0.000 0.972 186 S HN 0.766 nan 8.310 nan 0.000 0.465 187 A N 4.760 127.493 122.820 -0.145 0.000 3.886 187 A HA 0.819 5.185 4.320 0.077 0.000 0.217 187 A C -0.745 176.657 177.584 -0.303 0.000 0.876 187 A CA -0.644 51.296 52.037 -0.161 0.000 0.726 187 A CB 0.715 19.711 19.000 -0.006 0.000 1.479 187 A HN 0.849 nan 8.150 nan 0.000 0.792 188 H N -2.326 116.770 119.070 0.043 0.000 2.949 188 H HA 0.431 5.032 4.556 0.075 0.000 0.310 188 H C 1.346 176.674 175.328 0.001 0.000 1.405 188 H CA -0.161 55.916 56.048 0.048 0.000 1.253 188 H CB 1.215 31.053 29.762 0.126 0.000 1.932 188 H HN 0.775 nan 8.280 nan 0.000 0.602 189 G N 0.122 109.013 108.800 0.152 0.000 2.433 189 G HA2 -0.244 3.762 3.960 0.077 0.000 0.216 189 G HA3 -0.244 3.762 3.960 0.077 0.000 0.216 189 G C 1.146 176.112 174.900 0.111 0.000 1.186 189 G CA 0.549 45.708 45.100 0.098 0.000 0.779 189 G HN 0.521 nan 8.290 nan 0.000 0.543 190 N N 0.807 119.592 118.700 0.142 0.000 2.171 190 N HA -0.101 4.685 4.740 0.077 0.000 0.184 190 N C 2.717 178.273 175.510 0.076 0.000 1.021 190 N CA 1.505 54.617 53.050 0.104 0.000 0.854 190 N CB -0.183 38.355 38.487 0.085 0.000 0.994 190 N HN 0.426 nan 8.380 nan 0.000 0.426 191 S N 1.087 116.843 115.700 0.093 0.000 2.368 191 S HA -0.154 4.362 4.470 0.077 0.000 0.225 191 S C 2.310 176.928 174.600 0.030 0.000 1.030 191 S CA 1.603 59.839 58.200 0.060 0.000 0.999 191 S CB -0.699 62.550 63.200 0.082 0.000 0.844 191 S HN 0.431 nan 8.310 nan 0.000 0.459 192 S N 2.707 118.427 115.700 0.033 0.000 2.356 192 S HA -0.164 4.352 4.470 0.077 0.000 0.223 192 S C 2.037 176.623 174.600 -0.023 0.000 1.032 192 S CA 1.069 59.265 58.200 -0.008 0.000 1.005 192 S CB -0.653 62.538 63.200 -0.016 0.000 0.867 192 S HN 0.577 nan 8.310 nan 0.000 0.449 193 R N 1.473 121.979 120.500 0.009 0.000 2.081 193 R HA -0.016 4.370 4.340 0.077 0.000 0.235 193 R C 2.534 178.845 176.300 0.019 0.000 1.131 193 R CA 1.344 57.454 56.100 0.016 0.000 0.960 193 R CB -0.873 29.461 30.300 0.056 0.000 0.856 193 R HN 0.538 nan 8.270 nan 0.000 0.436 194 A N 1.605 124.444 122.820 0.033 0.000 1.877 194 A HA -0.171 4.195 4.320 0.077 0.000 0.216 194 A C 2.183 179.761 177.584 -0.011 0.000 1.186 194 A CA 1.250 53.313 52.037 0.043 0.000 0.620 194 A CB -0.775 18.249 19.000 0.039 0.000 0.822 194 A HN 0.431 nan 8.150 nan 0.000 0.443 195 L N -0.248 120.938 121.223 -0.062 0.000 2.012 195 L HA -0.174 4.212 4.340 0.077 0.000 0.210 195 L C 2.467 179.241 176.870 -0.159 0.000 1.073 195 L CA 1.947 56.692 54.840 -0.157 0.000 0.748 195 L CB -0.666 41.281 42.059 -0.186 0.000 0.891 195 L HN 0.460 nan 8.230 nan 0.000 0.431 196 L N -0.036 121.117 121.223 -0.117 0.000 2.012 196 L HA -0.305 4.081 4.340 0.077 0.000 0.210 196 L C 2.699 179.533 176.870 -0.061 0.000 1.073 196 L CA 1.634 56.414 54.840 -0.100 0.000 0.748 196 L CB -0.630 41.367 42.059 -0.103 0.000 0.891 196 L HN 0.340 nan 8.230 nan 0.000 0.431 197 K N -0.344 120.035 120.400 -0.034 0.000 2.052 197 K HA -0.335 4.031 4.320 0.077 0.000 0.215 197 K C 2.152 178.730 176.600 -0.038 0.000 1.053 197 K CA 2.308 58.576 56.287 -0.032 0.000 0.934 197 K CB -0.251 32.242 32.500 -0.012 0.000 0.717 197 K HN 0.319 nan 8.250 nan 0.000 0.450 198 H N 0.149 119.147 119.070 -0.121 0.000 2.290 198 H HA -0.072 4.518 4.556 0.056 0.000 0.298 198 H C 1.972 177.200 175.328 -0.166 0.000 1.087 198 H CA 2.246 58.207 56.048 -0.144 0.000 1.291 198 H CB -0.115 29.525 29.762 -0.203 0.000 1.369 198 H HN 0.160 nan 8.280 nan 0.000 0.492 199 L N -0.117 121.023 121.223 -0.138 0.000 2.093 199 L HA -0.088 4.299 4.340 0.077 0.000 0.208 199 L C 1.751 178.545 176.870 -0.127 0.000 1.085 199 L CA 1.472 56.211 54.840 -0.169 0.000 0.755 199 L CB -0.221 41.718 42.059 -0.201 0.000 0.904 199 L HN 0.426 nan 8.230 nan 0.000 0.435 200 E N -0.240 119.901 120.200 -0.098 0.000 2.474 200 E HA 0.102 4.498 4.350 0.077 0.000 0.195 200 E C 0.917 177.466 176.600 -0.085 0.000 1.039 200 E CA 0.296 56.656 56.400 -0.068 0.000 0.881 200 E CB 0.385 30.071 29.700 -0.024 0.000 0.970 200 E HN 0.448 nan 8.360 nan 0.000 0.486 201 G N 2.433 111.157 108.800 -0.126 0.000 2.366 201 G HA2 -0.294 3.713 3.960 0.077 0.000 0.299 201 G HA3 -0.294 3.713 3.960 0.077 0.000 0.299 201 G C 0.089 174.933 174.900 -0.094 0.000 1.020 201 G CA 0.159 45.184 45.100 -0.125 0.000 1.026 201 G HN 0.231 nan 8.290 nan 0.000 0.512 202 I N 0.967 121.483 120.570 -0.090 0.000 2.519 202 I HA 0.297 4.513 4.170 0.077 0.000 0.287 202 I C 1.418 177.462 176.117 -0.122 0.000 1.047 202 I CA 0.045 61.294 61.300 -0.084 0.000 1.381 202 I CB 1.316 39.280 38.000 -0.061 0.000 1.417 202 I HN 0.441 nan 8.210 nan 0.000 0.540 203 S N 3.339 118.970 115.700 -0.116 0.000 2.579 203 S HA 0.029 4.545 4.470 0.077 0.000 0.275 203 S C 0.719 175.176 174.600 -0.239 0.000 1.345 203 S CA -0.501 57.613 58.200 -0.143 0.000 1.031 203 S CB 0.939 64.082 63.200 -0.094 0.000 0.892 203 S HN 0.593 nan 8.310 nan 0.000 0.529 204 D N 1.845 122.057 120.400 -0.312 0.000 2.149 204 D HA -0.071 4.615 4.640 0.077 0.000 0.198 204 D C 1.755 177.900 176.300 -0.258 0.000 0.990 204 D CA 1.701 55.399 54.000 -0.504 0.000 0.839 204 D CB -0.225 40.388 40.800 -0.313 0.000 0.948 204 D HN 0.746 nan 8.370 nan 0.000 0.460 205 E N 0.321 120.441 120.200 -0.132 0.000 2.047 205 E HA -0.085 4.311 4.350 0.077 0.000 0.191 205 E C 1.458 178.029 176.600 -0.048 0.000 0.987 205 E CA 0.956 57.322 56.400 -0.058 0.000 0.799 205 E CB -0.075 29.602 29.700 -0.038 0.000 0.752 205 E HN 0.218 nan 8.360 nan 0.000 0.449 206 D N -0.327 120.035 120.400 -0.064 0.000 2.347 206 D HA -0.035 4.652 4.640 0.077 0.000 0.213 206 D C 1.682 177.965 176.300 -0.028 0.000 0.985 206 D CA 0.186 54.164 54.000 -0.037 0.000 0.879 206 D CB 0.096 40.875 40.800 -0.036 0.000 0.919 206 D HN 0.102 nan 8.370 nan 0.000 0.526 207 I N 1.121 121.653 120.570 -0.063 0.000 2.353 207 I HA -0.205 4.011 4.170 0.077 0.000 0.248 207 I C 1.745 177.881 176.117 0.032 0.000 1.119 207 I CA 0.625 61.907 61.300 -0.031 0.000 1.417 207 I CB -0.063 37.882 38.000 -0.092 0.000 1.078 207 I HN -0.168 nan 8.210 nan 0.000 0.421 208 I N 1.310 121.906 120.570 0.043 0.000 2.229 208 I HA -0.349 3.868 4.170 0.077 0.000 0.250 208 I C 1.770 177.929 176.117 0.071 0.000 1.096 208 I CA 1.542 62.888 61.300 0.077 0.000 1.358 208 I CB -1.809 36.235 38.000 0.073 0.000 1.047 208 I HN 0.400 nan 8.210 nan 0.000 0.422 209 N N 0.182 118.914 118.700 0.054 0.000 2.299 209 N HA 0.174 4.960 4.740 0.077 0.000 0.187 209 N C 0.829 176.381 175.510 0.069 0.000 1.099 209 N CA 0.057 53.141 53.050 0.057 0.000 0.867 209 N CB 0.931 39.443 38.487 0.042 0.000 0.974 209 N HN 0.303 nan 8.380 nan 0.000 0.477 210 I N 1.944 122.560 120.570 0.076 0.000 2.634 210 I HA -0.026 4.190 4.170 0.077 0.000 0.284 210 I C 0.720 176.906 176.117 0.115 0.000 1.124 210 I CA 0.168 61.531 61.300 0.105 0.000 1.417 210 I CB 0.730 38.795 38.000 0.110 0.000 1.396 210 I HN 0.015 nan 8.210 nan 0.000 0.571 211 T N 5.146 119.785 114.554 0.143 0.000 2.888 211 T HA 0.659 5.055 4.350 0.077 0.000 0.284 211 T C -0.545 174.248 174.700 0.155 0.000 1.017 211 T CA -0.900 61.272 62.100 0.120 0.000 1.022 211 T CB 1.695 70.613 68.868 0.083 0.000 1.013 211 T HN 0.348 nan 8.240 nan 0.000 0.465 212 L N 3.324 124.595 121.223 0.079 0.000 2.377 212 L HA 0.428 4.815 4.340 0.077 0.000 0.270 212 L C -2.330 174.503 176.870 -0.063 0.000 0.991 212 L CA -2.319 52.552 54.840 0.053 0.000 0.851 212 L CB 2.258 44.340 42.059 0.038 0.000 1.218 212 L HN 0.528 nan 8.230 nan 0.000 0.420 213 P HA 0.078 nan 4.420 nan 0.000 0.271 213 P C -0.155 177.040 177.300 -0.175 0.000 1.218 213 P CA -0.117 62.844 63.100 -0.232 0.000 0.780 213 P CB 0.787 32.235 31.700 -0.420 0.000 0.901 214 T N -2.602 111.869 114.554 -0.139 0.000 2.882 214 T HA 0.447 4.844 4.350 0.077 0.000 0.287 214 T C 1.083 175.718 174.700 -0.108 0.000 1.014 214 T CA 0.165 62.188 62.100 -0.129 0.000 1.049 214 T CB 0.052 68.841 68.868 -0.132 0.000 1.001 214 T HN 0.779 nan 8.240 nan 0.000 0.525 215 G N 0.436 109.185 108.800 -0.086 0.000 2.305 215 G HA2 -0.124 3.882 3.960 0.077 0.000 0.287 215 G HA3 -0.124 3.882 3.960 0.077 0.000 0.287 215 G C -0.103 174.765 174.900 -0.054 0.000 1.036 215 G CA 0.139 45.206 45.100 -0.056 0.000 0.887 215 G HN 1.177 nan 8.290 nan 0.000 0.505 216 V N 0.384 120.261 119.914 -0.061 0.000 2.531 216 V HA 0.464 4.630 4.120 0.077 0.000 0.301 216 V C -2.069 174.042 176.094 0.029 0.000 1.034 216 V CA -1.926 60.354 62.300 -0.034 0.000 0.865 216 V CB 2.408 34.156 31.823 -0.125 0.000 0.995 216 V HN 0.098 nan 8.190 nan 0.000 0.424 217 P HA 0.255 nan 4.420 nan 0.000 0.267 217 P C -0.617 176.764 177.300 0.134 0.000 1.209 217 P CA 0.276 63.398 63.100 0.037 0.000 0.763 217 P CB 0.279 31.972 31.700 -0.012 0.000 0.816 218 I N 4.221 124.863 120.570 0.119 0.000 2.312 218 I HA 0.233 4.449 4.170 0.077 0.000 0.290 218 I C 0.217 176.375 176.117 0.067 0.000 1.008 218 I CA -0.918 60.470 61.300 0.147 0.000 1.226 218 I CB 1.032 39.093 38.000 0.101 0.000 1.371 218 I HN 0.181 nan 8.210 nan 0.000 0.468 219 L N 8.199 129.469 121.223 0.077 0.000 2.276 219 L HA 0.464 4.851 4.340 0.077 0.000 0.286 219 L C -1.055 175.867 176.870 0.086 0.000 1.061 219 L CA -0.043 54.852 54.840 0.092 0.000 0.807 219 L CB 0.658 42.797 42.059 0.134 0.000 1.177 219 L HN 0.392 nan 8.230 nan 0.000 0.429 220 L N 5.146 126.430 121.223 0.102 0.000 2.313 220 L HA 0.480 4.866 4.340 0.077 0.000 0.283 220 L C -0.226 176.721 176.870 0.129 0.000 1.013 220 L CA -0.197 54.701 54.840 0.097 0.000 0.816 220 L CB 1.465 43.570 42.059 0.077 0.000 1.236 220 L HN 0.702 nan 8.230 nan 0.000 0.419 221 E N 4.332 124.594 120.200 0.103 0.000 2.109 221 E HA 0.548 4.944 4.350 0.077 0.000 0.278 221 E C -0.916 175.751 176.600 0.113 0.000 0.954 221 E CA -0.311 56.155 56.400 0.110 0.000 0.779 221 E CB 1.768 31.511 29.700 0.071 0.000 1.093 221 E HN 0.404 nan 8.360 nan 0.000 0.401 222 L N 2.983 124.310 121.223 0.172 0.000 2.342 222 L HA 0.411 4.797 4.340 0.077 0.000 0.271 222 L C 0.114 177.111 176.870 0.212 0.000 1.008 222 L CA -1.092 53.875 54.840 0.211 0.000 0.818 222 L CB 1.341 43.582 42.059 0.303 0.000 1.296 222 L HN 0.590 nan 8.230 nan 0.000 0.427 223 D N 0.175 120.678 120.400 0.172 0.000 2.507 223 D HA 0.096 4.782 4.640 0.077 0.000 0.280 223 D C 0.690 177.122 176.300 0.220 0.000 1.219 223 D CA -0.396 53.675 54.000 0.120 0.000 1.085 223 D CB 0.515 41.354 40.800 0.065 0.000 1.134 223 D HN 0.452 nan 8.370 nan 0.000 0.583 224 E N -0.866 119.419 120.200 0.140 0.000 2.171 224 E HA -0.137 4.259 4.350 0.077 0.000 0.197 224 E C 0.842 177.565 176.600 0.204 0.000 0.997 224 E CA 1.285 57.796 56.400 0.184 0.000 0.810 224 E CB -0.319 29.436 29.700 0.091 0.000 0.738 224 E HN 0.343 nan 8.360 nan 0.000 0.467 225 N N 0.112 118.906 118.700 0.155 0.000 2.235 225 N HA 0.155 4.941 4.740 0.077 0.000 0.209 225 N C -0.204 175.406 175.510 0.166 0.000 1.122 225 N CA 0.072 53.201 53.050 0.131 0.000 0.845 225 N CB 0.617 39.156 38.487 0.086 0.000 1.004 225 N HN 0.080 nan 8.380 nan 0.000 0.499 226 L N -0.383 120.970 121.223 0.218 0.000 3.717 226 L HA -0.267 4.119 4.340 0.077 0.000 0.411 226 L C -0.307 176.687 176.870 0.207 0.000 1.233 226 L CA 0.533 55.535 54.840 0.270 0.000 0.917 226 L CB -1.330 40.936 42.059 0.344 0.000 1.902 226 L HN 0.069 nan 8.230 nan 0.000 0.894 227 R N 0.618 121.196 120.500 0.129 0.000 2.532 227 R HA 0.737 5.124 4.340 0.077 0.000 0.295 227 R C 0.436 176.768 176.300 0.054 0.000 0.968 227 R CA 0.368 56.498 56.100 0.050 0.000 0.916 227 R CB 1.426 31.735 30.300 0.015 0.000 1.124 227 R HN 0.243 nan 8.270 nan 0.000 0.463 228 A N 2.424 125.255 122.820 0.019 0.000 2.567 228 A HA 0.100 4.466 4.320 0.077 0.000 0.240 228 A C -0.205 177.387 177.584 0.014 0.000 1.053 228 A CA -0.092 51.958 52.037 0.021 0.000 0.755 228 A CB 0.083 19.082 19.000 -0.001 0.000 0.978 228 A HN 0.482 nan 8.150 nan 0.000 0.507 229 V N 3.877 123.804 119.914 0.022 0.000 2.322 229 V HA 0.534 4.701 4.120 0.077 0.000 0.258 229 V C 1.066 177.154 176.094 -0.009 0.000 1.074 229 V CA 0.836 63.140 62.300 0.007 0.000 0.909 229 V CB -0.926 30.904 31.823 0.012 0.000 1.090 229 V HN 1.937 nan 8.190 nan 0.000 0.486 230 G N 7.020 115.806 108.800 -0.024 0.000 2.814 230 G HA2 -0.112 3.895 3.960 0.077 0.000 0.677 230 G HA3 -0.112 3.895 3.960 0.077 0.000 0.677 230 G C -2.411 172.451 174.900 -0.064 0.000 1.429 230 G CA -0.786 44.287 45.100 -0.045 0.000 0.868 230 G HN 0.617 nan 8.290 nan 0.000 0.553 231 P HA 0.127 nan 4.420 nan 0.000 0.269 231 P C 0.591 177.768 177.300 -0.205 0.000 1.217 231 P CA 0.194 63.174 63.100 -0.200 0.000 0.783 231 P CB 0.090 31.608 31.700 -0.303 0.000 0.898 232 H N 0.275 119.250 119.070 -0.159 0.000 2.871 232 H HA 0.158 4.760 4.556 0.077 0.000 0.355 232 H C -0.524 174.607 175.328 -0.327 0.000 1.092 232 H CA -0.070 55.851 56.048 -0.211 0.000 1.420 232 H CB 0.349 29.971 29.762 -0.233 0.000 1.400 232 H HN 0.415 nan 8.280 nan 0.000 0.604 233 Q N 2.506 122.222 119.800 -0.140 0.000 2.333 233 Q HA 0.320 4.706 4.340 0.077 0.000 0.267 233 Q C -0.957 174.982 176.000 -0.102 0.000 1.012 233 Q CA -0.648 55.055 55.803 -0.167 0.000 0.824 233 Q CB 2.104 30.823 28.738 -0.032 0.000 1.290 233 Q HN 0.523 nan 8.270 nan 0.000 0.449 234 F N 2.407 122.421 119.950 0.106 0.000 2.411 234 F HA 0.328 4.900 4.527 0.075 0.000 0.350 234 F C 0.094 175.934 175.800 0.066 0.000 1.114 234 F CA -0.814 57.238 58.000 0.087 0.000 1.135 234 F CB 0.759 39.806 39.000 0.078 0.000 1.120 234 F HN 0.200 nan 8.300 nan 0.000 0.495 235 L N 3.544 124.922 121.223 0.259 0.000 2.289 235 L HA 0.802 5.189 4.340 0.077 0.000 0.285 235 L C 0.508 177.459 176.870 0.136 0.000 1.049 235 L CA -0.310 54.633 54.840 0.172 0.000 0.804 235 L CB 1.069 43.218 42.059 0.150 0.000 1.195 235 L HN 0.934 nan 8.230 nan 0.000 0.428 236 G N 2.803 111.673 108.800 0.116 0.000 2.280 236 G HA2 -0.154 3.852 3.960 0.077 0.000 0.277 236 G HA3 -0.154 3.852 3.960 0.077 0.000 0.277 236 G C -1.424 173.519 174.900 0.071 0.000 1.288 236 G CA -0.662 44.489 45.100 0.086 0.000 1.075 236 G HN 0.694 nan 8.290 nan 0.000 0.480 237 D N -0.207 120.224 120.400 0.052 0.000 2.383 237 D HA 0.442 5.128 4.640 0.077 0.000 0.252 237 D C 1.430 177.754 176.300 0.039 0.000 1.166 237 D CA 0.055 54.079 54.000 0.041 0.000 0.879 237 D CB 1.357 42.175 40.800 0.030 0.000 1.164 237 D HN 0.525 nan 8.370 nan 0.000 0.462 238 Q N 2.671 122.496 119.800 0.043 0.000 2.234 238 Q HA -0.229 4.157 4.340 0.077 0.000 0.206 238 Q C 1.573 177.589 176.000 0.027 0.000 0.980 238 Q CA 1.919 57.748 55.803 0.044 0.000 0.869 238 Q CB -0.091 28.674 28.738 0.044 0.000 0.912 238 Q HN 0.829 nan 8.270 nan 0.000 0.436 239 E N -1.798 118.414 120.200 0.018 0.000 2.170 239 E HA -0.026 4.370 4.350 0.077 0.000 0.191 239 E C 1.655 178.255 176.600 -0.001 0.000 0.981 239 E CA 0.750 57.156 56.400 0.009 0.000 0.830 239 E CB -0.191 29.514 29.700 0.010 0.000 0.775 239 E HN 0.278 nan 8.360 nan 0.000 0.470 240 A N 1.478 124.297 122.820 -0.002 0.000 1.968 240 A HA 0.007 4.373 4.320 0.077 0.000 0.217 240 A C 2.164 179.725 177.584 -0.038 0.000 1.169 240 A CA 0.750 52.779 52.037 -0.015 0.000 0.638 240 A CB -0.471 18.524 19.000 -0.008 0.000 0.812 240 A HN 0.286 nan 8.150 nan 0.000 0.446 241 I N -0.774 119.775 120.570 -0.034 0.000 2.202 241 I HA -0.241 3.976 4.170 0.077 0.000 0.242 241 I C 2.715 178.778 176.117 -0.091 0.000 1.091 241 I CA 1.062 62.313 61.300 -0.083 0.000 1.368 241 I CB -0.231 37.752 38.000 -0.028 0.000 1.058 241 I HN 0.285 nan 8.210 nan 0.000 0.410 242 Q N 0.570 120.348 119.800 -0.035 0.000 2.119 242 Q HA -0.143 4.243 4.340 0.077 0.000 0.201 242 Q C 2.442 178.421 176.000 -0.035 0.000 0.972 242 Q CA 1.756 57.544 55.803 -0.026 0.000 0.847 242 Q CB -0.391 28.348 28.738 0.001 0.000 0.903 242 Q HN 0.559 nan 8.270 nan 0.000 0.433 243 A N 0.975 123.776 122.820 -0.033 0.000 1.883 243 A HA -0.174 4.193 4.320 0.077 0.000 0.217 243 A C 2.305 179.860 177.584 -0.050 0.000 1.186 243 A CA 2.225 54.242 52.037 -0.032 0.000 0.624 243 A CB -0.757 18.228 19.000 -0.025 0.000 0.822 243 A HN 0.386 nan 8.150 nan 0.000 0.444 244 A N -0.450 122.325 122.820 -0.076 0.000 1.898 244 A HA -0.035 4.331 4.320 0.077 0.000 0.216 244 A C 2.146 179.661 177.584 -0.115 0.000 1.181 244 A CA 1.438 53.414 52.037 -0.101 0.000 0.620 244 A CB -0.561 18.355 19.000 -0.140 0.000 0.819 244 A HN 0.497 nan 8.150 nan 0.000 0.442 245 I N -0.637 119.856 120.570 -0.128 0.000 2.179 245 I HA -0.264 3.952 4.170 0.077 0.000 0.242 245 I C 2.527 178.618 176.117 -0.043 0.000 1.088 245 I CA 1.884 63.124 61.300 -0.099 0.000 1.357 245 I CB -0.143 37.807 38.000 -0.083 0.000 1.051 245 I HN 0.306 nan 8.210 nan 0.000 0.409 246 K N 1.646 122.027 120.400 -0.033 0.000 2.063 246 K HA -0.204 4.162 4.320 0.077 0.000 0.208 246 K C 1.924 178.513 176.600 -0.018 0.000 1.048 246 K CA 1.657 57.934 56.287 -0.017 0.000 0.928 246 K CB -0.121 32.372 32.500 -0.013 0.000 0.713 246 K HN 0.134 nan 8.250 nan 0.000 0.442 247 K N -0.171 120.212 120.400 -0.029 0.000 2.280 247 K HA -0.069 4.297 4.320 0.077 0.000 0.202 247 K C 1.366 177.954 176.600 -0.020 0.000 1.047 247 K CA 1.396 57.668 56.287 -0.025 0.000 0.942 247 K CB 0.077 32.557 32.500 -0.034 0.000 0.739 247 K HN 0.258 nan 8.250 nan 0.000 0.457 248 V N -1.153 118.749 119.914 -0.021 0.000 3.483 248 V HA 0.114 4.280 4.120 0.077 0.000 0.301 248 V C 0.498 176.601 176.094 0.015 0.000 1.389 248 V CA -0.560 61.738 62.300 -0.004 0.000 1.101 248 V CB -0.508 31.308 31.823 -0.012 0.000 0.971 248 V HN 0.136 nan 8.190 nan 0.000 0.434 249 E N 1.218 121.424 120.200 0.011 0.000 2.408 249 E HA 0.119 4.516 4.350 0.077 0.000 0.259 249 E C -0.078 176.539 176.600 0.027 0.000 1.110 249 E CA 0.319 56.731 56.400 0.021 0.000 0.929 249 E CB 0.259 29.968 29.700 0.015 0.000 0.971 249 E HN 0.535 nan 8.360 nan 0.000 0.438 250 D N 0.000 120.421 120.400 0.035 0.000 6.856 250 D HA 0.000 4.686 4.640 0.077 0.000 0.175 250 D CA 0.000 54.023 54.000 0.038 0.000 0.868 250 D CB 0.000 40.815 40.800 0.026 0.000 0.688 250 D HN 0.000 nan 8.370 nan 0.000 0.683