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 2gfv_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRRVVVTGLG MLSPVGNTVE STWKALLAGQ SGISLIDHFD TSAYATKFAG DATA SEQUENCE LVKDFNCEDI ISRKEQRKMD AFIQYGIVAG VQAMQDSGLE ITEENATRIG DATA SEQUENCE AAIGSGIGGL GLIEENHTSL MNGGPRKISP FFVPSTIVNM VAGHLTIMYG DATA SEQUENCE LRGPSISIAT AQTSGVHNIG HAARIIAYGD ADVMVAGGAE KASTPLGVGG DATA SEQUENCE FGAARALSTR NDNPQAASRP WDKERDGFVL GDGAGMLVLE EYEHAKKRGA DATA SEQUENCE KIYAELVGFG MSSDAYHMTS PPENGAGAAL AMANALRDAG IEASQIGYVN DATA SEQUENCE AHGTSTPAGD KAEAQAVKTI FGEAASRVLV SSTKSMTGHL LGAAGAVESI DATA SEQUENCE YSILALRDQA VPPTINLDNP DEGCDLDFVP HEARQVSGME YTLCNSFGFG DATA SEQUENCE GTNGSLIFKK I 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.627 176.600 0.045 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.519 32.500 0.032 0.000 1.064 3 R N 2.756 123.282 120.500 0.043 0.000 2.221 3 R HA 0.409 4.748 4.340 -0.002 0.000 0.327 3 R C 0.066 176.408 176.300 0.070 0.000 1.033 3 R CA -0.567 55.570 56.100 0.061 0.000 0.887 3 R CB 1.043 31.372 30.300 0.048 0.000 1.057 3 R HN 0.250 nan 8.270 nan 0.000 0.455 4 R N 1.430 121.990 120.500 0.101 0.000 2.457 4 R HA 0.431 4.770 4.340 -0.002 0.000 0.284 4 R C -0.585 175.760 176.300 0.074 0.000 1.024 4 R CA -0.745 55.399 56.100 0.073 0.000 1.025 4 R CB 1.241 31.574 30.300 0.054 0.000 1.063 4 R HN 0.219 nan 8.270 nan 0.000 0.493 5 V N 2.873 122.805 119.914 0.031 0.000 2.555 5 V HA 0.497 4.616 4.120 -0.002 0.000 0.302 5 V C -0.120 175.990 176.094 0.026 0.000 1.038 5 V CA -0.736 61.587 62.300 0.038 0.000 0.887 5 V CB 1.646 33.482 31.823 0.021 0.000 0.991 5 V HN 0.644 nan 8.190 nan 0.000 0.434 6 V N 2.354 122.301 119.914 0.054 0.000 3.040 6 V HA 0.778 4.897 4.120 -0.002 0.000 0.312 6 V C -0.602 175.547 176.094 0.092 0.000 1.115 6 V CA -0.907 61.427 62.300 0.055 0.000 0.998 6 V CB 2.118 33.959 31.823 0.030 0.000 1.042 6 V HN 0.467 nan 8.190 nan 0.000 0.433 7 V N 2.549 122.529 119.914 0.111 0.000 2.364 7 V HA 0.498 4.617 4.120 -0.002 0.000 0.272 7 V C 1.158 177.371 176.094 0.198 0.000 1.036 7 V CA 0.620 62.988 62.300 0.113 0.000 0.880 7 V CB 0.841 32.691 31.823 0.045 0.000 0.991 7 V HN 1.198 nan 8.190 nan 0.000 0.460 8 T N 0.168 114.829 114.554 0.177 0.000 3.043 8 T HA 0.463 4.812 4.350 -0.002 0.000 0.272 8 T C 0.471 175.305 174.700 0.224 0.000 0.990 8 T CA 0.332 62.541 62.100 0.182 0.000 0.897 8 T CB 0.488 69.420 68.868 0.107 0.000 1.111 8 T HN 0.952 nan 8.240 nan 0.000 0.529 9 G N 0.897 109.824 108.800 0.212 0.000 2.759 9 G HA2 0.614 4.573 3.960 -0.002 0.000 0.297 9 G HA3 0.614 4.573 3.960 -0.002 0.000 0.297 9 G C -1.939 172.953 174.900 -0.012 0.000 1.434 9 G CA -0.841 44.347 45.100 0.146 0.000 0.980 9 G HN 0.345 nan 8.290 nan 0.000 0.531 10 L N 0.762 121.944 121.223 -0.068 0.000 2.422 10 L HA 0.884 5.223 4.340 -0.002 0.000 0.264 10 L C 0.300 177.113 176.870 -0.095 0.000 0.984 10 L CA -0.893 53.830 54.840 -0.195 0.000 0.819 10 L CB 2.704 44.502 42.059 -0.435 0.000 1.330 10 L HN 0.823 nan 8.230 nan 0.000 0.410 11 G N 2.311 111.058 108.800 -0.088 0.000 2.667 11 G HA2 0.797 4.756 3.960 -0.002 0.000 0.298 11 G HA3 0.797 4.756 3.960 -0.002 0.000 0.298 11 G C -1.687 173.191 174.900 -0.037 0.000 1.377 11 G CA -0.456 44.621 45.100 -0.037 0.000 0.964 11 G HN 0.527 nan 8.290 nan 0.000 0.493 12 M N 1.367 120.963 119.600 -0.007 0.000 2.415 12 M HA 0.517 4.996 4.480 -0.002 0.000 0.292 12 M C -2.293 174.014 176.300 0.011 0.000 1.107 12 M CA -0.594 54.705 55.300 -0.002 0.000 0.927 12 M CB 1.669 34.272 32.600 0.005 0.000 1.808 12 M HN 0.397 nan 8.290 nan 0.000 0.509 13 L N 3.700 124.914 121.223 -0.015 0.000 2.356 13 L HA 0.857 5.196 4.340 -0.002 0.000 0.277 13 L C -0.588 176.248 176.870 -0.058 0.000 0.996 13 L CA -0.426 54.376 54.840 -0.063 0.000 0.822 13 L CB 2.140 44.084 42.059 -0.192 0.000 1.256 13 L HN 0.876 nan 8.230 nan 0.000 0.413 14 S N 1.647 117.334 115.700 -0.023 0.000 2.638 14 S HA 0.607 5.076 4.470 -0.002 0.000 0.274 14 S C -2.624 171.984 174.600 0.014 0.000 1.157 14 S CA -1.273 56.941 58.200 0.024 0.000 0.826 14 S CB 2.173 65.440 63.200 0.113 0.000 1.139 14 S HN 0.272 nan 8.310 nan 0.000 0.474 15 P HA 0.074 nan 4.420 nan 0.000 0.234 15 P C 0.951 178.267 177.300 0.028 0.000 1.167 15 P CA 0.614 63.734 63.100 0.033 0.000 0.763 15 P CB -0.151 31.581 31.700 0.054 0.000 0.835 16 V N -5.398 114.534 119.914 0.030 0.000 3.176 16 V HA 0.720 4.839 4.120 -0.002 0.000 0.332 16 V C 0.460 176.566 176.094 0.020 0.000 1.414 16 V CA 0.043 62.352 62.300 0.014 0.000 1.133 16 V CB -0.017 31.801 31.823 -0.007 0.000 1.088 16 V HN 0.089 nan 8.190 nan 0.000 0.473 17 G N 0.378 109.194 108.800 0.028 0.000 2.386 17 G HA2 0.232 4.191 3.960 -0.002 0.000 0.302 17 G HA3 0.232 4.191 3.960 -0.002 0.000 0.302 17 G C -0.912 174.006 174.900 0.031 0.000 1.629 17 G CA -0.478 44.641 45.100 0.032 0.000 0.917 17 G HN -0.027 nan 8.290 nan 0.000 0.676 18 N N 0.084 118.802 118.700 0.029 0.000 2.251 18 N HA 0.250 4.989 4.740 -0.002 0.000 0.217 18 N C 0.623 176.155 175.510 0.037 0.000 1.124 18 N CA 0.699 53.767 53.050 0.029 0.000 0.843 18 N CB 1.028 39.535 38.487 0.034 0.000 1.024 18 N HN 0.977 nan 8.380 nan 0.000 0.501 19 T N -5.097 109.484 114.554 0.044 0.000 2.816 19 T HA 0.365 4.714 4.350 -0.002 0.000 0.299 19 T C 1.100 175.839 174.700 0.065 0.000 1.230 19 T CA -0.695 61.434 62.100 0.048 0.000 1.007 19 T CB 1.054 69.950 68.868 0.046 0.000 1.289 19 T HN -0.271 nan 8.240 nan 0.000 0.508 20 V N 1.272 121.219 119.914 0.054 0.000 2.237 20 V HA -0.106 4.013 4.120 -0.002 0.000 0.245 20 V C 2.802 178.969 176.094 0.122 0.000 1.046 20 V CA 1.930 64.267 62.300 0.061 0.000 1.007 20 V CB -0.774 31.042 31.823 -0.013 0.000 0.638 20 V HN 0.884 nan 8.190 nan 0.000 0.445 21 E N 0.845 121.112 120.200 0.112 0.000 2.110 21 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 21 E C 2.501 179.191 176.600 0.150 0.000 0.988 21 E CA 1.701 58.196 56.400 0.158 0.000 0.804 21 E CB -0.583 29.191 29.700 0.123 0.000 0.745 21 E HN 0.770 nan 8.360 nan 0.000 0.458 22 S N 0.262 116.021 115.700 0.099 0.000 2.383 22 S HA -0.102 4.367 4.470 -0.002 0.000 0.227 22 S C 2.180 176.821 174.600 0.069 0.000 1.026 22 S CA 1.537 59.776 58.200 0.066 0.000 0.981 22 S CB -0.661 62.566 63.200 0.045 0.000 0.818 22 S HN 0.103 nan 8.310 nan 0.000 0.472 23 T N 1.049 115.666 114.554 0.106 0.000 2.708 23 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 23 T C 1.295 176.064 174.700 0.115 0.000 1.037 23 T CA 1.313 63.480 62.100 0.111 0.000 1.146 23 T CB -0.552 68.424 68.868 0.181 0.000 0.865 23 T HN 0.655 nan 8.240 nan 0.000 0.435 24 W N 2.306 123.583 121.300 -0.037 0.000 2.363 24 W HA -0.143 4.516 4.660 -0.001 0.000 0.296 24 W C 2.338 178.806 176.519 -0.086 0.000 1.212 24 W CA 1.343 58.641 57.345 -0.078 0.000 1.260 24 W CB -0.116 29.334 29.460 -0.016 0.000 1.131 24 W HN 0.228 nan 8.180 nan 0.000 0.530 25 K N 0.787 121.147 120.400 -0.068 0.000 2.026 25 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 25 K C 2.223 178.702 176.600 -0.201 0.000 1.048 25 K CA 2.036 58.219 56.287 -0.173 0.000 0.929 25 K CB -0.600 31.871 32.500 -0.049 0.000 0.713 25 K HN 0.020 nan 8.250 nan 0.000 0.439 26 A N 1.364 124.106 122.820 -0.129 0.000 1.908 26 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 26 A C 2.168 179.641 177.584 -0.185 0.000 1.181 26 A CA 1.532 53.495 52.037 -0.123 0.000 0.627 26 A CB -0.688 18.270 19.000 -0.070 0.000 0.818 26 A HN 0.357 nan 8.150 nan 0.000 0.445 27 L N -0.810 120.259 121.223 -0.257 0.000 2.056 27 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 27 L C 2.504 179.144 176.870 -0.383 0.000 1.078 27 L CA 1.021 55.668 54.840 -0.322 0.000 0.749 27 L CB -0.529 41.271 42.059 -0.431 0.000 0.901 27 L HN 0.361 nan 8.230 nan 0.000 0.433 28 L N -0.315 120.579 121.223 -0.549 0.000 2.191 28 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 28 L C 2.476 179.168 176.870 -0.296 0.000 1.103 28 L CA 0.836 55.367 54.840 -0.515 0.000 0.769 28 L CB -0.510 41.147 42.059 -0.671 0.000 0.908 28 L HN 0.239 nan 8.230 nan 0.000 0.438 29 A N -0.598 122.079 122.820 -0.238 0.000 2.251 29 A HA 0.300 4.619 4.320 -0.002 0.000 0.209 29 A C 1.682 179.196 177.584 -0.118 0.000 1.187 29 A CA 0.630 52.575 52.037 -0.152 0.000 0.823 29 A CB -0.321 18.605 19.000 -0.123 0.000 0.846 29 A HN 0.476 nan 8.150 nan 0.000 0.486 30 G N -0.257 108.464 108.800 -0.131 0.000 2.176 30 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.252 30 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.252 30 G C -0.058 174.801 174.900 -0.067 0.000 1.024 30 G CA 0.322 45.370 45.100 -0.086 0.000 0.755 30 G HN 0.754 nan 8.290 nan 0.000 0.507 31 Q N 0.070 119.822 119.800 -0.079 0.000 2.299 31 Q HA 0.582 4.921 4.340 -0.002 0.000 0.246 31 Q C 0.381 176.354 176.000 -0.045 0.000 0.935 31 Q CA 0.063 55.831 55.803 -0.057 0.000 0.887 31 Q CB 1.521 30.226 28.738 -0.056 0.000 1.223 31 Q HN 0.232 nan 8.270 nan 0.000 0.439 32 S N 0.014 115.695 115.700 -0.032 0.000 2.616 32 S HA 0.521 4.990 4.470 -0.002 0.000 0.277 32 S C 0.554 175.148 174.600 -0.011 0.000 1.234 32 S CA -0.240 57.948 58.200 -0.021 0.000 1.028 32 S CB 0.821 64.007 63.200 -0.024 0.000 0.988 32 S HN 0.773 nan 8.310 nan 0.000 0.522 33 G N 2.882 111.686 108.800 0.007 0.000 3.377 33 G HA2 0.234 4.193 3.960 -0.002 0.000 0.257 33 G HA3 0.234 4.193 3.960 -0.002 0.000 0.257 33 G C 0.014 174.936 174.900 0.036 0.000 1.038 33 G CA -0.229 44.882 45.100 0.019 0.000 0.809 33 G HN 0.575 nan 8.290 nan 0.000 0.526 34 I N 2.536 123.126 120.570 0.033 0.000 2.474 34 I HA 0.446 4.615 4.170 -0.002 0.000 0.287 34 I C 0.511 176.648 176.117 0.034 0.000 1.048 34 I CA -0.698 60.638 61.300 0.061 0.000 1.383 34 I CB 0.429 38.470 38.000 0.069 0.000 1.412 34 I HN 0.160 nan 8.210 nan 0.000 0.531 35 S N 5.906 121.654 115.700 0.079 0.000 2.656 35 S HA 0.683 5.152 4.470 -0.002 0.000 0.273 35 S C -0.788 173.876 174.600 0.107 0.000 1.168 35 S CA -1.051 57.180 58.200 0.051 0.000 0.817 35 S CB 1.261 64.484 63.200 0.037 0.000 1.146 35 S HN 0.350 nan 8.310 nan 0.000 0.475 36 L N 1.258 122.519 121.223 0.063 0.000 2.426 36 L HA 0.408 4.747 4.340 -0.002 0.000 0.271 36 L C -0.058 176.822 176.870 0.016 0.000 1.169 36 L CA -0.487 54.393 54.840 0.065 0.000 0.836 36 L CB 0.110 42.181 42.059 0.020 0.000 1.112 36 L HN 0.572 nan 8.230 nan 0.000 0.465 37 I N 2.038 122.570 120.570 -0.064 0.000 2.519 37 I HA 0.039 4.208 4.170 -0.002 0.000 0.287 37 I C 0.130 176.110 176.117 -0.228 0.000 1.047 37 I CA 0.291 61.484 61.300 -0.177 0.000 1.381 37 I CB 1.015 38.726 38.000 -0.481 0.000 1.417 37 I HN 0.751 nan 8.210 nan 0.000 0.540 38 D N 1.253 121.569 120.400 -0.140 0.000 2.525 38 D HA -0.070 4.569 4.640 -0.002 0.000 0.231 38 D C 1.070 177.331 176.300 -0.064 0.000 1.216 38 D CA -0.114 53.821 54.000 -0.109 0.000 0.813 38 D CB -0.042 40.751 40.800 -0.011 0.000 1.108 38 D HN 0.605 nan 8.370 nan 0.000 0.524 39 H N 0.393 119.430 119.070 -0.055 0.000 2.539 39 H HA 0.233 4.788 4.556 -0.002 0.000 0.267 39 H C -0.337 175.092 175.328 0.168 0.000 0.982 39 H CA -0.136 55.950 56.048 0.064 0.000 1.146 39 H CB -0.325 29.504 29.762 0.112 0.000 1.382 39 H HN 0.317 nan 8.280 nan 0.000 0.577 40 F N -0.884 118.841 119.950 -0.375 0.000 2.654 40 F HA 0.389 4.916 4.527 -0.001 0.000 0.308 40 F C -1.087 174.592 175.800 -0.201 0.000 1.108 40 F CA -1.706 56.147 58.000 -0.246 0.000 0.957 40 F CB 1.243 40.077 39.000 -0.277 0.000 1.309 40 F HN -0.252 nan 8.300 nan 0.000 0.446 41 D N 1.901 122.375 120.400 0.123 0.000 2.346 41 D HA 0.119 4.758 4.640 -0.002 0.000 0.260 41 D C 1.074 177.423 176.300 0.082 0.000 1.252 41 D CA 0.571 54.605 54.000 0.057 0.000 0.895 41 D CB 1.269 42.140 40.800 0.118 0.000 1.097 41 D HN 0.782 nan 8.370 nan 0.000 0.489 42 T N -0.200 114.281 114.554 -0.121 0.000 3.144 42 T HA 0.022 4.371 4.350 -0.002 0.000 0.249 42 T C 1.664 176.480 174.700 0.192 0.000 1.089 42 T CA 0.032 62.099 62.100 -0.056 0.000 0.989 42 T CB -0.012 68.649 68.868 -0.345 0.000 0.992 42 T HN 0.158 nan 8.240 nan 0.000 0.540 43 S N 2.625 118.414 115.700 0.149 0.000 2.378 43 S HA -0.172 4.297 4.470 -0.002 0.000 0.229 43 S C 2.392 177.070 174.600 0.131 0.000 1.052 43 S CA 1.508 59.777 58.200 0.115 0.000 1.084 43 S CB -0.916 62.335 63.200 0.084 0.000 0.950 43 S HN 0.834 nan 8.310 nan 0.000 0.440 44 A N -0.131 122.783 122.820 0.156 0.000 2.206 44 A HA 0.197 4.516 4.320 -0.002 0.000 0.211 44 A C 0.114 177.652 177.584 -0.076 0.000 1.158 44 A CA 0.257 52.300 52.037 0.011 0.000 0.761 44 A CB -0.389 18.564 19.000 -0.078 0.000 0.801 44 A HN 0.451 nan 8.150 nan 0.000 0.473 45 Y N -1.142 119.185 120.300 0.044 0.000 2.316 45 Y HA 0.417 4.966 4.550 -0.002 0.000 0.331 45 Y C 1.442 177.349 175.900 0.011 0.000 1.083 45 Y CA -0.170 57.955 58.100 0.041 0.000 1.206 45 Y CB 1.171 39.677 38.460 0.076 0.000 1.195 45 Y HN 0.124 nan 8.280 nan 0.000 0.497 46 A N 1.994 124.873 122.820 0.100 0.000 2.066 46 A HA 0.013 4.332 4.320 -0.002 0.000 0.218 46 A C 0.733 178.345 177.584 0.048 0.000 1.157 46 A CA 0.941 53.013 52.037 0.059 0.000 0.670 46 A CB -0.280 18.735 19.000 0.026 0.000 0.804 46 A HN 0.643 nan 8.150 nan 0.000 0.453 47 T N 0.268 114.838 114.554 0.027 0.000 2.809 47 T HA 0.429 4.778 4.350 -0.002 0.000 0.284 47 T C 0.090 174.711 174.700 -0.132 0.000 0.992 47 T CA -0.507 61.498 62.100 -0.159 0.000 0.957 47 T CB 1.400 70.075 68.868 -0.321 0.000 0.942 47 T HN 0.301 nan 8.240 nan 0.000 0.439 48 K N 2.288 122.631 120.400 -0.094 0.000 2.478 48 K HA 0.310 4.629 4.320 -0.002 0.000 0.205 48 K C -0.369 176.228 176.600 -0.004 0.000 1.033 48 K CA -0.250 56.005 56.287 -0.054 0.000 1.091 48 K CB 0.362 32.886 32.500 0.041 0.000 0.844 48 K HN 0.625 nan 8.250 nan 0.000 0.507 49 F N -1.010 118.891 119.950 -0.082 0.000 2.650 49 F HA 0.866 5.392 4.527 -0.001 0.000 0.320 49 F C -0.919 174.859 175.800 -0.037 0.000 1.091 49 F CA -1.452 56.509 58.000 -0.065 0.000 0.962 49 F CB 1.239 40.212 39.000 -0.045 0.000 1.363 49 F HN -0.164 nan 8.300 nan 0.000 0.482 50 A N -0.044 122.905 122.820 0.216 0.000 2.540 50 A HA 0.670 4.989 4.320 -0.002 0.000 0.291 50 A C -0.937 176.745 177.584 0.163 0.000 1.083 50 A CA -0.502 51.618 52.037 0.137 0.000 0.650 50 A CB 0.634 19.677 19.000 0.073 0.000 1.292 50 A HN 1.727 nan 8.150 nan 0.000 0.435 51 G N 0.602 109.481 108.800 0.132 0.000 2.448 51 G HA2 0.538 4.497 3.960 -0.002 0.000 0.309 51 G HA3 0.538 4.497 3.960 -0.002 0.000 0.309 51 G C -0.340 174.619 174.900 0.099 0.000 1.027 51 G CA -0.089 45.077 45.100 0.109 0.000 1.104 51 G HN 0.600 nan 8.290 nan 0.000 0.428 52 L N 1.842 123.119 121.223 0.089 0.000 2.360 52 L HA 0.404 4.743 4.340 -0.002 0.000 0.271 52 L C 0.228 177.122 176.870 0.041 0.000 1.057 52 L CA -1.164 53.724 54.840 0.080 0.000 0.803 52 L CB 1.982 44.095 42.059 0.090 0.000 1.207 52 L HN 0.087 nan 8.230 nan 0.000 0.445 53 V N 2.056 121.978 119.914 0.013 0.000 2.432 53 V HA 0.146 4.265 4.120 -0.002 0.000 0.271 53 V C 0.135 176.240 176.094 0.019 0.000 1.046 53 V CA -0.446 61.814 62.300 -0.066 0.000 0.945 53 V CB 1.041 32.649 31.823 -0.359 0.000 0.992 53 V HN 0.572 nan 8.190 nan 0.000 0.471 54 K N 3.731 124.150 120.400 0.030 0.000 2.234 54 K HA 0.311 4.630 4.320 -0.002 0.000 0.282 54 K C 0.221 176.865 176.600 0.072 0.000 1.039 54 K CA -0.207 56.112 56.287 0.053 0.000 0.928 54 K CB 0.403 32.925 32.500 0.037 0.000 1.039 54 K HN 0.711 nan 8.250 nan 0.000 0.470 55 D N 1.997 122.448 120.400 0.085 0.000 2.689 55 D HA -0.262 4.377 4.640 -0.002 0.000 0.237 55 D C -0.442 175.912 176.300 0.092 0.000 1.148 55 D CA 0.645 54.689 54.000 0.073 0.000 0.656 55 D CB -1.279 39.541 40.800 0.034 0.000 1.050 55 D HN 0.349 nan 8.370 nan 0.000 0.426 56 F N 1.894 121.847 119.950 0.004 0.000 2.572 56 F HA 0.203 4.729 4.527 -0.002 0.000 0.370 56 F C 0.525 176.340 175.800 0.026 0.000 1.103 56 F CA -0.249 57.752 58.000 0.001 0.000 1.286 56 F CB 0.413 39.448 39.000 0.058 0.000 1.105 56 F HN 0.062 nan 8.300 nan 0.000 0.583 57 N N 4.447 122.653 118.700 -0.824 0.000 2.336 57 N HA 0.422 5.161 4.740 -0.002 0.000 0.290 57 N C -0.529 174.516 175.510 -0.775 0.000 1.058 57 N CA -0.572 52.069 53.050 -0.681 0.000 0.865 57 N CB 1.221 39.538 38.487 -0.284 0.000 1.581 57 N HN 0.758 nan 8.380 nan 0.000 0.480 58 C N 1.127 120.068 119.300 -0.599 0.000 3.785 58 C HA 0.448 4.907 4.460 -0.002 0.000 0.312 58 C C 1.717 176.602 174.990 -0.175 0.000 1.566 58 C CA -0.353 58.459 59.018 -0.343 0.000 1.837 58 C CB -0.715 26.887 27.740 -0.230 0.000 2.826 58 C HN 0.815 nan 8.230 nan 0.000 0.667 59 E N 3.354 123.456 120.200 -0.164 0.000 2.164 59 E HA -0.256 4.093 4.350 -0.002 0.000 0.206 59 E C 1.548 178.102 176.600 -0.078 0.000 1.032 59 E CA 2.631 58.971 56.400 -0.100 0.000 0.832 59 E CB -0.054 29.594 29.700 -0.087 0.000 0.742 59 E HN 0.871 nan 8.360 nan 0.000 0.460 60 D N -1.218 119.135 120.400 -0.078 0.000 2.317 60 D HA -0.080 4.559 4.640 -0.002 0.000 0.211 60 D C 1.703 177.972 176.300 -0.051 0.000 0.966 60 D CA 0.610 54.576 54.000 -0.057 0.000 0.876 60 D CB -0.120 40.650 40.800 -0.050 0.000 0.927 60 D HN 0.361 nan 8.370 nan 0.000 0.519 61 I N -0.564 119.972 120.570 -0.057 0.000 3.445 61 I HA 0.166 4.335 4.170 -0.002 0.000 0.288 61 I C 0.504 176.590 176.117 -0.051 0.000 1.198 61 I CA 0.211 61.486 61.300 -0.041 0.000 1.417 61 I CB 0.621 38.612 38.000 -0.016 0.000 1.205 61 I HN -0.213 nan 8.210 nan 0.000 0.448 62 I N 0.893 121.427 120.570 -0.060 0.000 2.478 62 I HA 0.189 4.358 4.170 -0.002 0.000 0.287 62 I C 0.292 176.366 176.117 -0.072 0.000 1.042 62 I CA -0.664 60.593 61.300 -0.072 0.000 1.067 62 I CB 1.829 39.784 38.000 -0.075 0.000 1.233 62 I HN 0.021 nan 8.210 nan 0.000 0.431 63 S N 4.484 120.140 115.700 -0.073 0.000 2.559 63 S HA 0.106 4.575 4.470 -0.002 0.000 0.282 63 S C 1.034 175.595 174.600 -0.065 0.000 1.336 63 S CA -0.313 57.849 58.200 -0.064 0.000 1.037 63 S CB 0.782 63.946 63.200 -0.060 0.000 0.853 63 S HN 0.652 nan 8.310 nan 0.000 0.523 64 R N 1.347 121.816 120.500 -0.051 0.000 2.148 64 R HA 0.050 4.389 4.340 -0.002 0.000 0.227 64 R C 2.153 178.420 176.300 -0.055 0.000 1.103 64 R CA 1.316 57.390 56.100 -0.044 0.000 0.983 64 R CB -0.335 29.948 30.300 -0.028 0.000 0.874 64 R HN 0.706 nan 8.270 nan 0.000 0.451 65 K N 0.208 120.573 120.400 -0.059 0.000 2.148 65 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 65 K C 1.564 178.092 176.600 -0.121 0.000 1.050 65 K CA 0.998 57.244 56.287 -0.068 0.000 0.942 65 K CB 0.236 32.707 32.500 -0.048 0.000 0.724 65 K HN 0.063 nan 8.250 nan 0.000 0.446 66 E N 0.425 120.546 120.200 -0.132 0.000 2.190 66 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 66 E C 1.868 178.339 176.600 -0.215 0.000 0.978 66 E CA 0.696 56.982 56.400 -0.191 0.000 0.839 66 E CB 0.148 29.745 29.700 -0.173 0.000 0.787 66 E HN 0.322 nan 8.360 nan 0.000 0.473 67 Q N 0.479 120.189 119.800 -0.149 0.000 2.152 67 Q HA -0.167 4.172 4.340 -0.002 0.000 0.206 67 Q C 2.215 178.141 176.000 -0.124 0.000 0.985 67 Q CA 1.160 56.893 55.803 -0.118 0.000 0.863 67 Q CB -0.127 28.577 28.738 -0.057 0.000 0.904 67 Q HN 0.082 nan 8.270 nan 0.000 0.422 68 R N 0.942 121.360 120.500 -0.137 0.000 2.127 68 R HA -0.141 4.198 4.340 -0.002 0.000 0.238 68 R C 1.044 177.225 176.300 -0.198 0.000 1.134 68 R CA 1.199 57.226 56.100 -0.122 0.000 0.975 68 R CB 0.113 30.340 30.300 -0.121 0.000 0.865 68 R HN 0.169 nan 8.270 nan 0.000 0.447 69 K N -0.216 119.966 120.400 -0.364 0.000 2.458 69 K HA 0.135 4.454 4.320 -0.002 0.000 0.194 69 K C 0.002 176.507 176.600 -0.160 0.000 1.024 69 K CA 0.282 56.303 56.287 -0.443 0.000 1.108 69 K CB 0.395 32.478 32.500 -0.696 0.000 0.846 69 K HN 0.132 nan 8.250 nan 0.000 0.518 70 M N 0.182 119.701 119.600 -0.134 0.000 2.378 70 M HA 0.221 4.700 4.480 -0.002 0.000 0.289 70 M C -1.139 175.096 176.300 -0.107 0.000 1.136 70 M CA -0.976 54.249 55.300 -0.125 0.000 0.917 70 M CB 2.157 34.629 32.600 -0.214 0.000 1.669 70 M HN -0.167 nan 8.290 nan 0.000 0.461 71 D N 1.307 121.642 120.400 -0.107 0.000 2.357 71 D HA 0.463 5.102 4.640 -0.002 0.000 0.242 71 D C 1.126 177.308 176.300 -0.197 0.000 1.153 71 D CA 0.517 54.481 54.000 -0.061 0.000 0.918 71 D CB 1.449 42.327 40.800 0.129 0.000 1.181 71 D HN 0.687 nan 8.370 nan 0.000 0.435 72 A N 2.364 125.058 122.820 -0.211 0.000 1.927 72 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 72 A C 1.988 179.158 177.584 -0.690 0.000 1.185 72 A CA 2.067 53.812 52.037 -0.486 0.000 0.639 72 A CB -1.237 17.424 19.000 -0.565 0.000 0.820 72 A HN 0.746 nan 8.150 nan 0.000 0.451 73 F N -0.280 119.391 119.950 -0.465 0.000 2.216 73 F HA -0.057 4.469 4.527 -0.002 0.000 0.300 73 F C 1.708 177.414 175.800 -0.157 0.000 1.085 73 F CA 1.301 59.105 58.000 -0.326 0.000 1.326 73 F CB -0.430 38.477 39.000 -0.155 0.000 1.027 73 F HN 0.166 nan 8.300 nan 0.000 0.497 74 I N 0.715 120.633 120.570 -1.088 0.000 2.233 74 I HA -0.234 3.935 4.170 -0.002 0.000 0.243 74 I C 2.518 178.448 176.117 -0.312 0.000 1.093 74 I CA 1.335 62.154 61.300 -0.802 0.000 1.380 74 I CB -0.593 36.999 38.000 -0.680 0.000 1.067 74 I HN 0.230 nan 8.210 nan 0.000 0.413 75 Q N -0.209 119.448 119.800 -0.238 0.000 2.084 75 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 75 Q C 2.223 178.323 176.000 0.167 0.000 0.978 75 Q CA 1.539 57.348 55.803 0.009 0.000 0.844 75 Q CB -0.263 28.549 28.738 0.125 0.000 0.898 75 Q HN 0.452 nan 8.270 nan 0.000 0.426 76 Y N 0.455 120.614 120.300 -0.234 0.000 2.097 76 Y HA -0.135 4.414 4.550 -0.001 0.000 0.282 76 Y C 2.590 178.460 175.900 -0.050 0.000 1.152 76 Y CA 1.217 59.168 58.100 -0.249 0.000 1.136 76 Y CB -1.244 37.052 38.460 -0.274 0.000 0.975 76 Y HN 0.177 nan 8.280 nan 0.000 0.498 77 G N -0.246 108.628 108.800 0.123 0.000 2.422 77 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.218 77 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.218 77 G C 1.875 176.823 174.900 0.080 0.000 1.146 77 G CA 0.947 46.099 45.100 0.086 0.000 0.769 77 G HN 0.388 nan 8.290 nan 0.000 0.547 78 I N 0.276 120.889 120.570 0.072 0.000 2.179 78 I HA -0.171 3.998 4.170 -0.002 0.000 0.242 78 I C 2.792 178.987 176.117 0.129 0.000 1.088 78 I CA 0.549 61.906 61.300 0.096 0.000 1.357 78 I CB -0.263 37.774 38.000 0.061 0.000 1.051 78 I HN 0.029 nan 8.210 nan 0.000 0.409 79 V N 1.035 121.052 119.914 0.171 0.000 2.287 79 V HA -0.332 3.787 4.120 -0.002 0.000 0.248 79 V C 2.677 178.848 176.094 0.128 0.000 1.053 79 V CA 2.157 64.565 62.300 0.179 0.000 1.027 79 V CB -1.004 31.008 31.823 0.315 0.000 0.646 79 V HN 0.524 nan 8.190 nan 0.000 0.447 80 A N 0.144 123.030 122.820 0.111 0.000 2.019 80 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 80 A C 2.338 179.948 177.584 0.042 0.000 1.164 80 A CA 1.790 53.864 52.037 0.062 0.000 0.644 80 A CB -0.962 18.063 19.000 0.042 0.000 0.805 80 A HN 0.555 nan 8.150 nan 0.000 0.449 81 G N -0.739 108.095 108.800 0.057 0.000 2.394 81 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.215 81 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.215 81 G C 1.475 176.391 174.900 0.025 0.000 1.165 81 G CA 1.054 46.171 45.100 0.029 0.000 0.784 81 G HN 0.280 nan 8.290 nan 0.000 0.535 82 V N 0.635 120.619 119.914 0.117 0.000 2.295 82 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 82 V C 2.906 179.062 176.094 0.103 0.000 1.049 82 V CA 2.173 64.587 62.300 0.190 0.000 1.024 82 V CB -0.640 31.307 31.823 0.206 0.000 0.648 82 V HN 0.410 nan 8.190 nan 0.000 0.447 83 Q N -0.218 119.624 119.800 0.071 0.000 2.112 83 Q HA -0.245 4.094 4.340 -0.002 0.000 0.206 83 Q C 2.402 178.416 176.000 0.024 0.000 0.987 83 Q CA 2.013 57.844 55.803 0.048 0.000 0.858 83 Q CB -0.430 28.331 28.738 0.038 0.000 0.905 83 Q HN 0.691 nan 8.270 nan 0.000 0.420 84 A N 0.443 123.260 122.820 -0.005 0.000 1.898 84 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 84 A C 2.032 179.588 177.584 -0.048 0.000 1.181 84 A CA 1.161 53.181 52.037 -0.029 0.000 0.620 84 A CB -0.333 18.636 19.000 -0.053 0.000 0.819 84 A HN 0.223 nan 8.150 nan 0.000 0.442 85 M N -0.316 119.214 119.600 -0.117 0.000 2.065 85 M HA -0.202 4.277 4.480 -0.002 0.000 0.259 85 M C 2.272 178.544 176.300 -0.048 0.000 1.069 85 M CA 1.681 56.856 55.300 -0.208 0.000 1.110 85 M CB -1.607 30.620 32.600 -0.621 0.000 1.328 85 M HN 0.537 nan 8.290 nan 0.000 0.405 86 Q N -0.370 119.446 119.800 0.027 0.000 2.061 86 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 86 Q C 1.750 177.780 176.000 0.050 0.000 0.984 86 Q CA 1.911 57.754 55.803 0.066 0.000 0.846 86 Q CB -0.275 28.512 28.738 0.082 0.000 0.902 86 Q HN 0.483 nan 8.270 nan 0.000 0.421 87 D N -0.345 120.083 120.400 0.048 0.000 2.218 87 D HA -0.134 4.505 4.640 -0.002 0.000 0.204 87 D C 1.929 178.269 176.300 0.068 0.000 0.976 87 D CA 1.429 55.470 54.000 0.068 0.000 0.853 87 D CB 0.008 40.865 40.800 0.096 0.000 0.939 87 D HN 0.243 nan 8.370 nan 0.000 0.481 88 S N -1.391 114.339 115.700 0.050 0.000 2.406 88 S HA 0.095 4.564 4.470 -0.002 0.000 0.228 88 S C 2.069 176.691 174.600 0.036 0.000 1.020 88 S CA 1.055 59.283 58.200 0.048 0.000 0.965 88 S CB -0.337 62.878 63.200 0.026 0.000 0.798 88 S HN 0.460 nan 8.310 nan 0.000 0.488 89 G N 0.555 109.376 108.800 0.035 0.000 2.184 89 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 89 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 89 G C -0.045 174.879 174.900 0.040 0.000 0.975 89 G CA 0.287 45.408 45.100 0.035 0.000 0.642 89 G HN 0.691 nan 8.290 nan 0.000 0.536 90 L N 1.071 122.320 121.223 0.044 0.000 2.525 90 L HA 0.521 4.860 4.340 -0.002 0.000 0.278 90 L C 0.479 177.390 176.870 0.067 0.000 1.218 90 L CA 0.576 55.450 54.840 0.057 0.000 0.878 90 L CB 0.598 42.689 42.059 0.053 0.000 1.127 90 L HN 0.291 nan 8.230 nan 0.000 0.492 91 E N 4.463 124.704 120.200 0.068 0.000 2.145 91 E HA 0.351 4.700 4.350 -0.002 0.000 0.270 91 E C -0.928 175.720 176.600 0.081 0.000 0.906 91 E CA -0.614 55.830 56.400 0.072 0.000 0.761 91 E CB 0.970 30.700 29.700 0.050 0.000 1.116 91 E HN 0.391 nan 8.360 nan 0.000 0.408 92 I N 4.117 124.746 120.570 0.098 0.000 2.379 92 I HA 0.121 4.290 4.170 -0.002 0.000 0.290 92 I C 0.710 176.870 176.117 0.072 0.000 1.063 92 I CA -0.090 61.268 61.300 0.096 0.000 1.351 92 I CB -0.121 37.955 38.000 0.128 0.000 1.410 92 I HN 0.485 nan 8.210 nan 0.000 0.505 93 T N 0.958 115.549 114.554 0.063 0.000 2.940 93 T HA 0.339 4.688 4.350 -0.002 0.000 0.288 93 T C 0.876 175.603 174.700 0.045 0.000 1.045 93 T CA -0.694 61.435 62.100 0.048 0.000 1.018 93 T CB 2.232 71.124 68.868 0.040 0.000 1.151 93 T HN 0.581 nan 8.240 nan 0.000 0.529 94 E N 0.040 120.261 120.200 0.035 0.000 2.209 94 E HA -0.183 4.166 4.350 -0.002 0.000 0.196 94 E C 1.767 178.387 176.600 0.033 0.000 0.993 94 E CA 1.381 57.800 56.400 0.032 0.000 0.819 94 E CB -0.045 29.670 29.700 0.025 0.000 0.745 94 E HN 0.791 nan 8.360 nan 0.000 0.477 95 E N -0.622 119.599 120.200 0.035 0.000 2.285 95 E HA -0.061 4.288 4.350 -0.002 0.000 0.194 95 E C 1.401 178.030 176.600 0.049 0.000 0.997 95 E CA 0.616 57.038 56.400 0.037 0.000 0.845 95 E CB 0.161 29.881 29.700 0.033 0.000 0.782 95 E HN 0.156 nan 8.360 nan 0.000 0.491 96 N N -0.277 118.457 118.700 0.057 0.000 2.258 96 N HA 0.048 4.787 4.740 -0.002 0.000 0.183 96 N C 1.508 177.051 175.510 0.055 0.000 1.029 96 N CA 1.210 54.303 53.050 0.071 0.000 0.857 96 N CB -0.496 38.041 38.487 0.084 0.000 1.008 96 N HN 0.152 nan 8.380 nan 0.000 0.433 97 A N 0.223 123.075 122.820 0.052 0.000 1.920 97 A HA -0.312 4.007 4.320 -0.002 0.000 0.229 97 A C 2.251 179.858 177.584 0.038 0.000 1.516 97 A CA 2.842 54.908 52.037 0.048 0.000 0.714 97 A CB -1.617 17.410 19.000 0.045 0.000 0.845 97 A HN 0.401 nan 8.150 nan 0.000 0.493 98 T N -1.400 113.174 114.554 0.034 0.000 3.025 98 T HA -0.056 4.293 4.350 -0.002 0.000 0.270 98 T C 1.649 176.363 174.700 0.023 0.000 1.126 98 T CA 1.237 63.353 62.100 0.028 0.000 1.105 98 T CB -0.231 68.654 68.868 0.028 0.000 0.884 98 T HN 0.416 nan 8.240 nan 0.000 0.522 99 R N -0.075 120.438 120.500 0.021 0.000 2.437 99 R HA 0.322 4.661 4.340 -0.002 0.000 0.257 99 R C -0.279 176.008 176.300 -0.022 0.000 0.927 99 R CA 0.064 56.166 56.100 0.003 0.000 1.078 99 R CB 0.550 30.852 30.300 0.004 0.000 1.161 99 R HN 0.365 nan 8.270 nan 0.000 0.529 100 I N -0.024 120.542 120.570 -0.006 0.000 2.378 100 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 100 I C 0.635 176.751 176.117 -0.002 0.000 0.992 100 I CA -0.588 60.702 61.300 -0.016 0.000 1.154 100 I CB 2.084 40.081 38.000 -0.005 0.000 1.315 100 I HN -0.075 nan 8.210 nan 0.000 0.448 101 G N 3.816 112.610 108.800 -0.010 0.000 3.247 101 G HA2 0.928 4.887 3.960 -0.002 0.000 0.226 101 G HA3 0.928 4.887 3.960 -0.002 0.000 0.226 101 G C -1.712 173.185 174.900 -0.006 0.000 1.220 101 G CA -0.668 44.432 45.100 -0.000 0.000 0.875 101 G HN 0.795 nan 8.290 nan 0.000 0.606 102 A N -1.802 121.018 122.820 0.000 0.000 2.540 102 A HA 0.809 5.128 4.320 -0.002 0.000 0.297 102 A C -0.835 176.753 177.584 0.007 0.000 1.056 102 A CA 0.193 52.230 52.037 0.001 0.000 0.700 102 A CB 1.370 20.376 19.000 0.009 0.000 1.280 102 A HN 2.154 nan 8.150 nan 0.000 0.398 103 A N 2.580 125.404 122.820 0.008 0.000 2.646 103 A HA 0.703 5.022 4.320 -0.002 0.000 0.312 103 A C -0.887 176.712 177.584 0.024 0.000 1.245 103 A CA -0.090 51.958 52.037 0.018 0.000 0.755 103 A CB -0.175 18.837 19.000 0.021 0.000 1.132 103 A HN 0.760 nan 8.150 nan 0.000 0.458 104 I N 1.721 122.312 120.570 0.035 0.000 2.533 104 I HA 0.683 4.852 4.170 -0.002 0.000 0.290 104 I C 0.621 176.783 176.117 0.074 0.000 1.056 104 I CA -0.512 60.819 61.300 0.051 0.000 1.057 104 I CB 2.573 40.604 38.000 0.052 0.000 1.240 104 I HN 0.636 nan 8.210 nan 0.000 0.423 105 G N 2.677 111.529 108.800 0.087 0.000 3.135 105 G HA2 0.769 4.728 3.960 -0.002 0.000 0.278 105 G HA3 0.769 4.728 3.960 -0.002 0.000 0.278 105 G C -1.562 173.406 174.900 0.112 0.000 1.302 105 G CA -0.522 44.637 45.100 0.098 0.000 0.880 105 G HN 0.523 nan 8.290 nan 0.000 0.574 106 S N -2.809 112.921 115.700 0.050 0.000 2.552 106 S HA 0.544 5.013 4.470 -0.002 0.000 0.272 106 S C 0.849 175.401 174.600 -0.080 0.000 1.150 106 S CA 0.582 58.761 58.200 -0.035 0.000 0.849 106 S CB 1.132 64.212 63.200 -0.200 0.000 1.113 106 S HN 1.362 nan 8.310 nan 0.000 0.458 107 G N 1.658 110.402 108.800 -0.094 0.000 2.395 107 G HA2 0.125 4.084 3.960 -0.002 0.000 0.214 107 G HA3 0.125 4.084 3.960 -0.002 0.000 0.214 107 G C 0.921 175.760 174.900 -0.101 0.000 1.177 107 G CA 0.824 45.880 45.100 -0.073 0.000 0.794 107 G HN 0.688 nan 8.290 nan 0.000 0.532 108 I N -0.276 120.195 120.570 -0.166 0.000 4.312 108 I HA 0.309 4.478 4.170 -0.002 0.000 0.324 108 I C 1.565 177.490 176.117 -0.321 0.000 1.298 108 I CA 0.304 61.499 61.300 -0.174 0.000 1.231 108 I CB 0.130 38.075 38.000 -0.092 0.000 1.152 108 I HN 0.361 nan 8.210 nan 0.000 0.421 109 G N 1.738 110.147 108.800 -0.652 0.000 2.562 109 G HA2 -0.252 3.708 3.960 -0.002 0.000 0.250 109 G HA3 -0.252 3.708 3.960 -0.002 0.000 0.250 109 G C 0.502 174.959 174.900 -0.738 0.000 1.269 109 G CA -0.261 44.140 45.100 -1.164 0.000 0.919 109 G HN 0.519 nan 8.290 nan 0.000 0.574 110 G N -0.121 108.555 108.800 -0.207 0.000 3.197 110 G HA2 0.472 4.431 3.960 -0.002 0.000 0.257 110 G HA3 0.472 4.431 3.960 -0.002 0.000 0.257 110 G C 1.458 176.396 174.900 0.063 0.000 0.835 110 G CA 0.476 45.667 45.100 0.152 0.000 2.001 110 G HN 0.723 nan 8.290 nan 0.000 0.625 111 L N 0.783 122.007 121.223 0.001 0.000 2.043 111 L HA -0.120 4.219 4.340 -0.002 0.000 0.212 111 L C 3.072 179.969 176.870 0.046 0.000 1.075 111 L CA 1.519 56.368 54.840 0.015 0.000 0.752 111 L CB -0.340 41.715 42.059 -0.007 0.000 0.891 111 L HN 0.472 nan 8.230 nan 0.000 0.432 112 G N -0.225 108.605 108.800 0.049 0.000 2.446 112 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 112 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 112 G C 1.458 176.407 174.900 0.082 0.000 1.168 112 G CA 0.465 45.597 45.100 0.052 0.000 0.771 112 G HN 0.139 nan 8.290 nan 0.000 0.551 113 L N 0.406 121.693 121.223 0.108 0.000 2.240 113 L HA 0.265 4.604 4.340 -0.002 0.000 0.211 113 L C 2.716 179.729 176.870 0.238 0.000 1.106 113 L CA 0.596 55.528 54.840 0.153 0.000 0.793 113 L CB -0.543 41.603 42.059 0.144 0.000 0.927 113 L HN 0.214 nan 8.230 nan 0.000 0.446 114 I N -0.674 120.034 120.570 0.230 0.000 2.179 114 I HA -0.302 3.867 4.170 -0.002 0.000 0.242 114 I C 2.291 178.530 176.117 0.204 0.000 1.088 114 I CA 1.182 62.672 61.300 0.317 0.000 1.357 114 I CB -0.072 38.055 38.000 0.211 0.000 1.051 114 I HN 0.328 nan 8.210 nan 0.000 0.409 115 E N 0.297 120.573 120.200 0.127 0.000 2.051 115 E HA -0.304 4.045 4.350 -0.002 0.000 0.192 115 E C 2.041 178.702 176.600 0.102 0.000 0.991 115 E CA 1.484 57.941 56.400 0.095 0.000 0.799 115 E CB -0.217 29.506 29.700 0.039 0.000 0.748 115 E HN 0.509 nan 8.360 nan 0.000 0.449 116 E N 1.089 121.348 120.200 0.098 0.000 2.051 116 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 116 E C 1.981 178.624 176.600 0.073 0.000 0.991 116 E CA 1.051 57.500 56.400 0.082 0.000 0.799 116 E CB 0.051 29.805 29.700 0.092 0.000 0.748 116 E HN 0.140 nan 8.360 nan 0.000 0.449 117 N N -0.366 118.396 118.700 0.104 0.000 2.166 117 N HA -0.181 4.558 4.740 -0.002 0.000 0.186 117 N C 1.827 177.307 175.510 -0.050 0.000 1.019 117 N CA 1.319 54.389 53.050 0.033 0.000 0.856 117 N CB -0.341 38.187 38.487 0.068 0.000 0.993 117 N HN 0.331 nan 8.380 nan 0.000 0.426 118 H N 0.543 119.562 119.070 -0.084 0.000 2.395 118 H HA 0.055 4.610 4.556 -0.002 0.000 0.299 118 H C 1.753 177.046 175.328 -0.058 0.000 1.070 118 H CA 1.627 57.617 56.048 -0.097 0.000 1.356 118 H CB -0.075 29.645 29.762 -0.069 0.000 1.401 118 H HN 0.021 nan 8.280 nan 0.000 0.524 119 T N -0.783 113.755 114.554 -0.028 0.000 2.746 119 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 119 T C 2.257 176.900 174.700 -0.095 0.000 1.039 119 T CA 1.549 63.616 62.100 -0.055 0.000 1.142 119 T CB -0.343 68.530 68.868 0.009 0.000 0.866 119 T HN 0.325 nan 8.240 nan 0.000 0.444 120 S N 1.357 117.013 115.700 -0.073 0.000 2.370 120 S HA -0.073 4.396 4.470 -0.002 0.000 0.226 120 S C 1.955 176.485 174.600 -0.116 0.000 1.033 120 S CA 0.931 59.089 58.200 -0.070 0.000 1.011 120 S CB -0.485 62.690 63.200 -0.041 0.000 0.852 120 S HN 0.354 nan 8.310 nan 0.000 0.457 121 L N 1.345 122.456 121.223 -0.186 0.000 2.056 121 L HA 0.066 4.405 4.340 -0.002 0.000 0.207 121 L C 2.064 178.800 176.870 -0.223 0.000 1.078 121 L CA 1.729 56.440 54.840 -0.214 0.000 0.749 121 L CB -0.554 41.336 42.059 -0.283 0.000 0.901 121 L HN 0.261 nan 8.230 nan 0.000 0.433 122 M N -0.751 118.671 119.600 -0.296 0.000 2.175 122 M HA -0.160 4.319 4.480 -0.002 0.000 0.264 122 M C 1.912 178.139 176.300 -0.122 0.000 1.063 122 M CA 1.831 56.997 55.300 -0.223 0.000 1.119 122 M CB -0.641 31.820 32.600 -0.231 0.000 1.377 122 M HN 0.461 nan 8.290 nan 0.000 0.415 123 N N -0.716 117.922 118.700 -0.103 0.000 2.333 123 N HA -0.021 4.718 4.740 -0.002 0.000 0.178 123 N C 1.310 176.788 175.510 -0.053 0.000 1.018 123 N CA 0.862 53.875 53.050 -0.062 0.000 0.882 123 N CB 0.197 38.658 38.487 -0.045 0.000 0.984 123 N HN 0.350 nan 8.380 nan 0.000 0.434 124 G N -0.463 108.301 108.800 -0.061 0.000 4.385 124 G HA2 0.480 4.439 3.960 -0.002 0.000 0.283 124 G HA3 0.480 4.439 3.960 -0.002 0.000 0.283 124 G C 0.191 175.060 174.900 -0.052 0.000 1.020 124 G CA 0.124 45.196 45.100 -0.047 0.000 0.790 124 G HN 0.448 nan 8.290 nan 0.000 0.420 125 G N 0.679 109.436 108.800 -0.071 0.000 2.795 125 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.664 125 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.664 125 G C -1.100 173.756 174.900 -0.073 0.000 1.381 125 G CA -0.218 44.840 45.100 -0.069 0.000 0.853 125 G HN 0.056 nan 8.290 nan 0.000 0.545 126 P HA -0.151 nan 4.420 nan 0.000 0.218 126 P C 1.777 179.044 177.300 -0.055 0.000 1.146 126 P CA 1.164 64.223 63.100 -0.069 0.000 0.813 126 P CB -0.008 31.660 31.700 -0.053 0.000 0.778 127 R N 0.054 120.527 120.500 -0.044 0.000 2.152 127 R HA -0.039 4.300 4.340 -0.002 0.000 0.232 127 R C 1.756 178.037 176.300 -0.032 0.000 1.117 127 R CA 0.946 57.026 56.100 -0.034 0.000 0.981 127 R CB -0.540 29.743 30.300 -0.028 0.000 0.870 127 R HN 0.228 nan 8.270 nan 0.000 0.451 128 K N 0.348 120.724 120.400 -0.040 0.000 2.444 128 K HA 0.182 4.501 4.320 -0.002 0.000 0.193 128 K C 0.751 177.332 176.600 -0.031 0.000 1.024 128 K CA -0.028 56.240 56.287 -0.032 0.000 1.077 128 K CB 0.145 32.623 32.500 -0.036 0.000 0.833 128 K HN 0.159 nan 8.250 nan 0.000 0.517 129 I N 1.569 122.110 120.570 -0.047 0.000 2.588 129 I HA -0.067 4.102 4.170 -0.002 0.000 0.283 129 I C 0.971 177.092 176.117 0.007 0.000 1.119 129 I CA -0.078 61.194 61.300 -0.047 0.000 1.419 129 I CB 0.806 38.745 38.000 -0.100 0.000 1.394 129 I HN -0.085 nan 8.210 nan 0.000 0.562 130 S N 7.573 123.316 115.700 0.071 0.000 2.564 130 S HA 0.211 4.680 4.470 -0.002 0.000 0.278 130 S C -1.210 173.408 174.600 0.031 0.000 1.333 130 S CA -1.227 57.029 58.200 0.093 0.000 1.048 130 S CB 0.795 64.118 63.200 0.205 0.000 0.900 130 S HN 0.440 nan 8.310 nan 0.000 0.505 131 P HA -0.010 nan 4.420 nan 0.000 0.228 131 P C 0.329 177.367 177.300 -0.436 0.000 1.151 131 P CA 0.995 63.886 63.100 -0.347 0.000 0.770 131 P CB -0.095 31.253 31.700 -0.586 0.000 0.786 132 F N -2.594 117.416 119.950 0.099 0.000 2.693 132 F HA 0.192 4.718 4.527 -0.002 0.000 0.303 132 F C 1.953 177.803 175.800 0.084 0.000 1.097 132 F CA -0.773 57.274 58.000 0.078 0.000 1.330 132 F CB -1.011 38.025 39.000 0.060 0.000 1.067 132 F HN -0.218 nan 8.300 nan 0.000 0.565 133 F N 1.126 121.149 119.950 0.121 0.000 2.032 133 F HA -0.336 4.190 4.527 -0.002 0.000 0.297 133 F C 2.133 177.996 175.800 0.105 0.000 1.125 133 F CA 2.016 60.078 58.000 0.102 0.000 1.202 133 F CB -0.837 38.199 39.000 0.059 0.000 0.958 133 F HN -0.157 nan 8.300 nan 0.000 0.491 134 V N 2.054 121.773 119.914 -0.324 0.000 2.233 134 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 134 V C -0.343 175.629 176.094 -0.203 0.000 1.050 134 V CA 2.749 64.826 62.300 -0.371 0.000 1.010 134 V CB -2.211 29.560 31.823 -0.088 0.000 0.637 134 V HN 0.332 nan 8.190 nan 0.000 0.444 135 P HA -0.052 nan 4.420 nan 0.000 0.233 135 P C 1.621 178.944 177.300 0.039 0.000 1.167 135 P CA 1.613 64.721 63.100 0.013 0.000 0.770 135 P CB -0.059 31.688 31.700 0.077 0.000 0.837 136 S N -0.908 114.815 115.700 0.038 0.000 2.496 136 S HA -0.029 4.440 4.470 -0.002 0.000 0.224 136 S C 1.698 176.320 174.600 0.036 0.000 0.996 136 S CA 1.272 59.498 58.200 0.044 0.000 0.927 136 S CB -1.351 61.902 63.200 0.088 0.000 0.774 136 S HN 0.300 nan 8.310 nan 0.000 0.524 137 T N 0.194 114.737 114.554 -0.018 0.000 2.978 137 T HA 0.380 4.729 4.350 -0.002 0.000 0.248 137 T C 0.799 175.583 174.700 0.140 0.000 1.018 137 T CA -0.218 61.918 62.100 0.059 0.000 1.026 137 T CB -0.767 68.008 68.868 -0.155 0.000 1.032 137 T HN 0.604 nan 8.240 nan 0.000 0.485 138 I N 0.789 121.392 120.570 0.054 0.000 2.634 138 I HA 0.360 4.529 4.170 -0.002 0.000 0.284 138 I C 1.462 177.719 176.117 0.233 0.000 1.124 138 I CA -0.825 60.515 61.300 0.068 0.000 1.417 138 I CB 0.963 38.959 38.000 -0.007 0.000 1.396 138 I HN -0.220 nan 8.210 nan 0.000 0.571 139 V N 5.087 125.098 119.914 0.162 0.000 2.568 139 V HA -0.258 3.861 4.120 -0.002 0.000 0.253 139 V C 2.232 178.470 176.094 0.240 0.000 1.072 139 V CA 2.322 64.745 62.300 0.206 0.000 1.084 139 V CB -1.366 30.470 31.823 0.020 0.000 0.676 139 V HN 1.037 nan 8.190 nan 0.000 0.469 140 N N -0.978 117.801 118.700 0.131 0.000 2.398 140 N HA -0.058 4.681 4.740 -0.002 0.000 0.188 140 N C 1.404 176.939 175.510 0.042 0.000 1.122 140 N CA 0.385 53.480 53.050 0.075 0.000 0.866 140 N CB -0.038 38.467 38.487 0.029 0.000 0.970 140 N HN 0.297 nan 8.380 nan 0.000 0.462 141 M N 0.537 120.164 119.600 0.045 0.000 2.460 141 M HA 0.022 4.501 4.480 -0.002 0.000 0.263 141 M C 1.821 178.112 176.300 -0.015 0.000 1.071 141 M CA 0.360 55.633 55.300 -0.045 0.000 1.096 141 M CB -0.675 31.897 32.600 -0.046 0.000 1.408 141 M HN -0.025 nan 8.290 nan 0.000 0.463 142 V N 0.577 120.489 119.914 -0.003 0.000 2.295 142 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 142 V C 2.719 178.842 176.094 0.050 0.000 1.049 142 V CA 1.879 64.192 62.300 0.021 0.000 1.024 142 V CB -1.468 30.367 31.823 0.020 0.000 0.648 142 V HN 0.477 nan 8.190 nan 0.000 0.447 143 A N 0.558 123.400 122.820 0.036 0.000 1.969 143 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 143 A C 2.374 179.961 177.584 0.006 0.000 1.169 143 A CA 1.800 53.854 52.037 0.028 0.000 0.635 143 A CB -1.159 17.855 19.000 0.023 0.000 0.810 143 A HN 0.522 nan 8.150 nan 0.000 0.445 144 G N -0.832 107.940 108.800 -0.047 0.000 2.511 144 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 144 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 144 G C 1.502 176.325 174.900 -0.129 0.000 1.218 144 G CA 1.126 46.148 45.100 -0.130 0.000 0.788 144 G HN 0.636 nan 8.290 nan 0.000 0.560 145 H N 0.380 119.451 119.070 0.002 0.000 2.387 145 H HA 0.031 4.586 4.556 -0.002 0.000 0.299 145 H C 2.784 178.139 175.328 0.044 0.000 1.099 145 H CA 1.115 57.166 56.048 0.005 0.000 1.315 145 H CB -0.314 29.435 29.762 -0.021 0.000 1.380 145 H HN 0.247 nan 8.280 nan 0.000 0.513 146 L N 0.562 121.896 121.223 0.185 0.000 2.093 146 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 146 L C 2.839 179.844 176.870 0.225 0.000 1.085 146 L CA 1.651 56.624 54.840 0.222 0.000 0.755 146 L CB -0.551 41.609 42.059 0.167 0.000 0.904 146 L HN 0.388 nan 8.230 nan 0.000 0.435 147 T N -2.113 112.517 114.554 0.126 0.000 2.821 147 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 147 T C 1.761 176.522 174.700 0.103 0.000 1.046 147 T CA 1.039 63.202 62.100 0.105 0.000 1.139 147 T CB -0.462 68.437 68.868 0.052 0.000 0.871 147 T HN 0.193 nan 8.240 nan 0.000 0.454 148 I N 1.027 121.645 120.570 0.079 0.000 2.163 148 I HA -0.099 4.070 4.170 -0.002 0.000 0.240 148 I C 2.878 179.023 176.117 0.046 0.000 1.081 148 I CA 1.421 62.755 61.300 0.057 0.000 1.353 148 I CB -0.398 37.632 38.000 0.050 0.000 1.054 148 I HN 0.184 nan 8.210 nan 0.000 0.407 149 M N -0.668 118.962 119.600 0.050 0.000 2.106 149 M HA -0.254 4.225 4.480 -0.002 0.000 0.259 149 M C 1.589 177.758 176.300 -0.219 0.000 1.068 149 M CA 2.144 57.394 55.300 -0.083 0.000 1.100 149 M CB -0.517 32.026 32.600 -0.096 0.000 1.351 149 M HN 0.205 nan 8.290 nan 0.000 0.404 150 Y N -0.335 119.981 120.300 0.027 0.000 2.485 150 Y HA 0.320 4.869 4.550 -0.002 0.000 0.260 150 Y C 1.429 177.343 175.900 0.022 0.000 1.173 150 Y CA 0.102 58.216 58.100 0.024 0.000 1.252 150 Y CB 0.014 38.490 38.460 0.025 0.000 1.123 150 Y HN 0.423 nan 8.280 nan 0.000 0.524 151 G N 1.457 110.322 108.800 0.108 0.000 2.305 151 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.287 151 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.287 151 G C -0.092 174.862 174.900 0.090 0.000 1.036 151 G CA 0.004 45.151 45.100 0.078 0.000 0.887 151 G HN 0.321 nan 8.290 nan 0.000 0.505 152 L N -0.857 120.430 121.223 0.106 0.000 2.319 152 L HA 0.418 4.757 4.340 -0.002 0.000 0.280 152 L C 1.616 178.516 176.870 0.050 0.000 1.099 152 L CA -0.353 54.533 54.840 0.077 0.000 0.828 152 L CB 0.869 42.972 42.059 0.074 0.000 1.150 152 L HN 0.211 nan 8.230 nan 0.000 0.442 153 R N 1.928 122.451 120.500 0.039 0.000 2.509 153 R HA 0.189 4.528 4.340 -0.002 0.000 0.297 153 R C 0.846 177.160 176.300 0.023 0.000 0.951 153 R CA -0.115 56.003 56.100 0.029 0.000 1.103 153 R CB 1.086 31.403 30.300 0.029 0.000 1.283 153 R HN 0.807 nan 8.270 nan 0.000 0.534 154 G N 2.310 111.123 108.800 0.022 0.000 2.525 154 G HA2 0.183 4.142 3.960 -0.002 0.000 0.276 154 G HA3 0.183 4.142 3.960 -0.002 0.000 0.276 154 G C -2.306 172.603 174.900 0.016 0.000 1.388 154 G CA -0.806 44.305 45.100 0.018 0.000 1.050 154 G HN -0.116 nan 8.290 nan 0.000 0.520 155 P HA 0.176 nan 4.420 nan 0.000 0.263 155 P C -0.400 176.904 177.300 0.007 0.000 1.195 155 P CA 0.179 63.285 63.100 0.011 0.000 0.762 155 P CB 0.900 32.608 31.700 0.013 0.000 0.799 156 S N 3.652 119.355 115.700 0.004 0.000 2.519 156 S HA 0.800 5.269 4.470 -0.002 0.000 0.309 156 S C -0.226 174.374 174.600 -0.001 0.000 1.100 156 S CA -0.785 57.417 58.200 0.004 0.000 1.059 156 S CB 0.485 63.688 63.200 0.005 0.000 1.008 156 S HN 0.409 nan 8.310 nan 0.000 0.478 157 I N -0.649 119.921 120.570 0.001 0.000 3.206 157 I HA 0.914 5.083 4.170 -0.002 0.000 0.313 157 I C -0.983 175.140 176.117 0.009 0.000 1.103 157 I CA -1.071 60.226 61.300 -0.005 0.000 0.985 157 I CB 2.346 40.335 38.000 -0.019 0.000 1.240 157 I HN 0.529 nan 8.210 nan 0.000 0.464 158 S N 3.103 118.809 115.700 0.009 0.000 2.720 158 S HA 0.564 5.033 4.470 -0.002 0.000 0.278 158 S C -0.677 173.937 174.600 0.023 0.000 1.172 158 S CA -0.399 57.818 58.200 0.029 0.000 1.019 158 S CB 1.107 64.331 63.200 0.040 0.000 1.049 158 S HN 0.473 nan 8.310 nan 0.000 0.483 159 I N 2.608 123.201 120.570 0.040 0.000 2.331 159 I HA 0.538 4.707 4.170 -0.002 0.000 0.292 159 I C 0.317 176.474 176.117 0.066 0.000 0.998 159 I CA -0.534 60.794 61.300 0.047 0.000 1.267 159 I CB 1.329 39.377 38.000 0.081 0.000 1.386 159 I HN 0.725 nan 8.210 nan 0.000 0.476 160 A N 4.149 126.999 122.820 0.050 0.000 2.644 160 A HA 0.466 4.785 4.320 -0.002 0.000 0.343 160 A C 0.390 178.017 177.584 0.070 0.000 1.324 160 A CA -0.442 51.622 52.037 0.045 0.000 0.846 160 A CB -0.294 18.715 19.000 0.015 0.000 1.128 160 A HN 0.751 nan 8.150 nan 0.000 0.484 161 T N -0.753 113.872 114.554 0.120 0.000 3.256 161 T HA 0.584 4.933 4.350 -0.002 0.000 0.249 161 T C 0.900 175.665 174.700 0.108 0.000 0.975 161 T CA 0.577 62.776 62.100 0.165 0.000 1.011 161 T CB -0.483 68.605 68.868 0.367 0.000 1.127 161 T HN 2.163 nan 8.240 nan 0.000 0.543 162 A N 2.247 125.100 122.820 0.055 0.000 5.479 162 A HA -0.358 3.961 4.320 -0.002 0.000 0.301 162 A C 1.406 178.967 177.584 -0.039 0.000 1.961 162 A CA 1.599 53.636 52.037 -0.000 0.000 0.716 162 A CB -1.726 17.290 19.000 0.027 0.000 1.266 162 A HN 0.573 nan 8.150 nan 0.000 0.372 163 Q N -0.367 119.377 119.800 -0.094 0.000 2.500 163 Q HA 0.104 4.443 4.340 -0.002 0.000 0.213 163 Q C 1.643 177.641 176.000 -0.002 0.000 0.974 163 Q CA 1.633 57.411 55.803 -0.042 0.000 0.918 163 Q CB -0.220 28.500 28.738 -0.029 0.000 0.980 163 Q HN 0.751 nan 8.270 nan 0.000 0.505 164 T N -1.212 113.313 114.554 -0.047 0.000 3.060 164 T HA 0.076 4.425 4.350 -0.002 0.000 0.249 164 T C 1.636 176.260 174.700 -0.126 0.000 1.079 164 T CA 0.253 62.264 62.100 -0.148 0.000 1.013 164 T CB 0.183 68.925 68.868 -0.210 0.000 0.975 164 T HN 0.171 nan 8.240 nan 0.000 0.518 165 S N 1.776 117.478 115.700 0.004 0.000 2.365 165 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 165 S C 2.491 177.119 174.600 0.046 0.000 1.039 165 S CA 1.478 59.718 58.200 0.067 0.000 1.033 165 S CB -0.885 62.349 63.200 0.057 0.000 0.887 165 S HN 0.654 nan 8.310 nan 0.000 0.447 166 G N 1.066 109.869 108.800 0.006 0.000 2.440 166 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 166 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 166 G C 1.478 176.364 174.900 -0.022 0.000 1.154 166 G CA 0.981 46.077 45.100 -0.007 0.000 0.767 166 G HN 0.421 nan 8.290 nan 0.000 0.552 167 V N 0.190 120.075 119.914 -0.049 0.000 2.307 167 V HA -0.168 3.951 4.120 -0.002 0.000 0.245 167 V C 2.439 178.519 176.094 -0.023 0.000 1.045 167 V CA 2.210 64.478 62.300 -0.052 0.000 1.024 167 V CB -0.685 31.097 31.823 -0.069 0.000 0.651 167 V HN 0.552 nan 8.190 nan 0.000 0.449 168 H N -0.316 118.803 119.070 0.082 0.000 2.352 168 H HA -0.147 4.409 4.556 -0.002 0.000 0.299 168 H C 2.391 177.742 175.328 0.039 0.000 1.097 168 H CA 1.563 57.711 56.048 0.166 0.000 1.311 168 H CB 0.077 29.986 29.762 0.245 0.000 1.377 168 H HN 0.388 nan 8.280 nan 0.000 0.504 169 N N 0.605 119.387 118.700 0.136 0.000 2.120 169 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 169 N C 1.961 177.442 175.510 -0.048 0.000 1.024 169 N CA 1.117 54.203 53.050 0.061 0.000 0.852 169 N CB -0.031 38.485 38.487 0.050 0.000 1.003 169 N HN 0.344 nan 8.380 nan 0.000 0.424 170 I N 0.759 121.264 120.570 -0.109 0.000 2.202 170 I HA -0.152 4.017 4.170 -0.002 0.000 0.242 170 I C 2.521 178.429 176.117 -0.350 0.000 1.091 170 I CA 1.116 62.326 61.300 -0.151 0.000 1.368 170 I CB -0.604 37.350 38.000 -0.077 0.000 1.058 170 I HN 0.128 nan 8.210 nan 0.000 0.410 171 G N 0.005 108.366 108.800 -0.732 0.000 2.440 171 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 171 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 171 G C 1.551 175.818 174.900 -1.056 0.000 1.154 171 G CA 0.761 44.886 45.100 -1.623 0.000 0.767 171 G HN 0.392 nan 8.290 nan 0.000 0.552 172 H N 0.446 119.248 119.070 -0.446 0.000 2.470 172 H HA 0.155 4.710 4.556 -0.002 0.000 0.289 172 H C 2.910 178.184 175.328 -0.090 0.000 1.033 172 H CA 0.849 56.821 56.048 -0.127 0.000 1.331 172 H CB -0.152 29.597 29.762 -0.022 0.000 1.414 172 H HN 0.395 nan 8.280 nan 0.000 0.545 173 A N 1.272 124.070 122.820 -0.036 0.000 1.940 173 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 173 A C 2.670 180.235 177.584 -0.031 0.000 1.176 173 A CA 1.635 53.660 52.037 -0.021 0.000 0.631 173 A CB -0.640 18.340 19.000 -0.033 0.000 0.814 173 A HN 0.420 nan 8.150 nan 0.000 0.446 174 A N -0.544 122.223 122.820 -0.088 0.000 1.898 174 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 174 A C 2.200 179.780 177.584 -0.006 0.000 1.181 174 A CA 1.272 53.273 52.037 -0.059 0.000 0.620 174 A CB -0.422 18.512 19.000 -0.110 0.000 0.819 174 A HN 0.383 nan 8.150 nan 0.000 0.442 175 R N -0.064 120.431 120.500 -0.008 0.000 2.091 175 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 175 R C 1.983 178.354 176.300 0.119 0.000 1.136 175 R CA 1.546 57.691 56.100 0.076 0.000 0.959 175 R CB -0.987 29.377 30.300 0.106 0.000 0.856 175 R HN 0.665 nan 8.270 nan 0.000 0.437 176 I N 0.440 121.064 120.570 0.090 0.000 2.208 176 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 176 I C 2.307 178.498 176.117 0.123 0.000 1.097 176 I CA 1.331 62.691 61.300 0.099 0.000 1.363 176 I CB -0.303 37.732 38.000 0.057 0.000 1.051 176 I HN 0.050 nan 8.210 nan 0.000 0.413 177 I N 0.782 121.397 120.570 0.074 0.000 2.163 177 I HA -0.240 3.929 4.170 -0.002 0.000 0.240 177 I C 2.768 178.930 176.117 0.074 0.000 1.081 177 I CA 1.363 62.696 61.300 0.054 0.000 1.353 177 I CB -0.525 37.488 38.000 0.021 0.000 1.054 177 I HN 0.134 nan 8.210 nan 0.000 0.407 178 A N -0.283 122.586 122.820 0.081 0.000 2.076 178 A HA -0.280 4.039 4.320 -0.002 0.000 0.220 178 A C 2.247 179.890 177.584 0.098 0.000 1.160 178 A CA 1.549 53.634 52.037 0.080 0.000 0.653 178 A CB -0.962 18.085 19.000 0.078 0.000 0.801 178 A HN 0.605 nan 8.150 nan 0.000 0.455 179 Y N -0.634 119.681 120.300 0.026 0.000 2.475 179 Y HA 0.283 4.832 4.550 -0.002 0.000 0.289 179 Y C 1.651 177.564 175.900 0.022 0.000 1.121 179 Y CA 1.100 59.216 58.100 0.027 0.000 1.257 179 Y CB 0.160 38.640 38.460 0.034 0.000 1.026 179 Y HN 0.460 nan 8.280 nan 0.000 0.555 180 G N -0.418 108.414 108.800 0.053 0.000 2.184 180 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.206 180 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.206 180 G C 0.735 175.680 174.900 0.075 0.000 0.995 180 G CA 0.356 45.451 45.100 -0.009 0.000 0.651 180 G HN 0.381 nan 8.290 nan 0.000 0.511 181 D N 0.836 121.354 120.400 0.197 0.000 2.347 181 D HA 0.467 5.106 4.640 -0.002 0.000 0.215 181 D C 1.285 177.631 176.300 0.078 0.000 0.976 181 D CA 1.637 55.734 54.000 0.162 0.000 0.884 181 D CB 0.422 41.333 40.800 0.185 0.000 0.915 181 D HN 1.133 nan 8.370 nan 0.000 0.526 182 A N -0.364 122.488 122.820 0.053 0.000 2.601 182 A HA 0.401 4.720 4.320 -0.002 0.000 0.291 182 A C -0.577 176.988 177.584 -0.031 0.000 1.075 182 A CA -0.609 51.432 52.037 0.007 0.000 0.671 182 A CB 0.916 19.919 19.000 0.004 0.000 1.277 182 A HN -0.210 nan 8.150 nan 0.000 0.417 183 D N -0.778 119.562 120.400 -0.100 0.000 2.422 183 D HA 0.298 4.937 4.640 -0.002 0.000 0.218 183 D C 0.009 176.151 176.300 -0.264 0.000 1.047 183 D CA 1.095 54.962 54.000 -0.222 0.000 0.885 183 D CB 1.097 41.650 40.800 -0.411 0.000 1.035 183 D HN 0.278 nan 8.370 nan 0.000 0.502 184 V N 1.585 121.389 119.914 -0.185 0.000 2.888 184 V HA 0.467 4.586 4.120 -0.002 0.000 0.309 184 V C -0.739 175.316 176.094 -0.065 0.000 1.114 184 V CA -0.662 61.563 62.300 -0.125 0.000 0.940 184 V CB 2.843 34.592 31.823 -0.123 0.000 1.021 184 V HN -0.066 nan 8.190 nan 0.000 0.426 185 M N 3.486 123.059 119.600 -0.044 0.000 2.324 185 M HA 0.488 4.967 4.480 -0.002 0.000 0.288 185 M C -0.977 175.301 176.300 -0.036 0.000 1.097 185 M CA -0.494 54.787 55.300 -0.032 0.000 0.928 185 M CB 2.026 34.615 32.600 -0.019 0.000 1.648 185 M HN 0.400 nan 8.290 nan 0.000 0.460 186 V N 2.203 122.091 119.914 -0.043 0.000 2.461 186 V HA 0.830 4.949 4.120 -0.002 0.000 0.275 186 V C 0.361 176.438 176.094 -0.029 0.000 1.047 186 V CA -0.563 61.707 62.300 -0.050 0.000 0.955 186 V CB 0.643 32.423 31.823 -0.070 0.000 0.988 186 V HN 0.941 nan 8.190 nan 0.000 0.471 187 A N 3.373 126.176 122.820 -0.028 0.000 2.498 187 A HA 1.068 5.387 4.320 -0.002 0.000 0.298 187 A C 0.154 177.726 177.584 -0.020 0.000 1.075 187 A CA 0.027 52.053 52.037 -0.018 0.000 0.714 187 A CB 2.085 21.070 19.000 -0.025 0.000 1.299 187 A HN 1.751 nan 8.150 nan 0.000 0.407 188 G N -0.889 107.908 108.800 -0.005 0.000 2.373 188 G HA2 0.617 4.576 3.960 -0.002 0.000 0.250 188 G HA3 0.617 4.576 3.960 -0.002 0.000 0.250 188 G C -0.282 174.632 174.900 0.023 0.000 1.304 188 G CA 0.315 45.412 45.100 -0.005 0.000 0.948 188 G HN 2.107 nan 8.290 nan 0.000 0.474 189 G N -1.399 107.419 108.800 0.031 0.000 2.692 189 G HA2 0.982 4.941 3.960 -0.002 0.000 0.291 189 G HA3 0.982 4.941 3.960 -0.002 0.000 0.291 189 G C -0.914 174.046 174.900 0.100 0.000 1.423 189 G CA 0.470 45.610 45.100 0.067 0.000 0.843 189 G HN 2.074 nan 8.290 nan 0.000 0.486 190 A N 0.051 122.971 122.820 0.167 0.000 2.515 190 A HA 0.902 5.221 4.320 -0.002 0.000 0.298 190 A C -1.131 176.608 177.584 0.258 0.000 1.059 190 A CA -0.553 51.626 52.037 0.236 0.000 0.698 190 A CB 2.406 21.579 19.000 0.288 0.000 1.289 190 A HN 0.798 nan 8.150 nan 0.000 0.404 191 E N 0.438 120.773 120.200 0.226 0.000 2.352 191 E HA 0.584 4.933 4.350 -0.002 0.000 0.280 191 E C -1.402 175.292 176.600 0.157 0.000 0.930 191 E CA -0.412 56.062 56.400 0.122 0.000 0.765 191 E CB 1.543 31.273 29.700 0.051 0.000 1.219 191 E HN 0.330 nan 8.360 nan 0.000 0.434 192 K N 3.086 123.530 120.400 0.074 0.000 3.050 192 K HA 0.467 4.786 4.320 -0.002 0.000 0.185 192 K C -1.056 175.564 176.600 0.034 0.000 1.147 192 K CA 0.015 56.326 56.287 0.039 0.000 0.916 192 K CB 0.806 33.204 32.500 -0.170 0.000 1.119 192 K HN 0.512 nan 8.250 nan 0.000 0.605 193 A N 0.672 123.535 122.820 0.072 0.000 2.308 193 A HA 0.045 4.364 4.320 -0.002 0.000 0.217 193 A C 0.706 178.378 177.584 0.148 0.000 1.216 193 A CA 0.183 52.278 52.037 0.098 0.000 0.864 193 A CB -0.016 19.066 19.000 0.136 0.000 0.902 193 A HN 0.402 nan 8.150 nan 0.000 0.499 194 S N 1.333 117.134 115.700 0.168 0.000 4.053 194 S HA 0.296 4.765 4.470 -0.002 0.000 0.184 194 S C 0.451 175.288 174.600 0.394 0.000 1.324 194 S CA 0.294 58.655 58.200 0.268 0.000 0.956 194 S CB -1.358 62.014 63.200 0.287 0.000 1.503 194 S HN 0.655 nan 8.310 nan 0.000 0.440 195 T N -2.241 112.423 114.554 0.182 0.000 2.888 195 T HA 0.607 4.956 4.350 -0.002 0.000 0.288 195 T C -2.500 171.928 174.700 -0.454 0.000 1.063 195 T CA -2.116 59.940 62.100 -0.074 0.000 1.010 195 T CB 1.226 70.067 68.868 -0.045 0.000 1.214 195 T HN -0.080 nan 8.240 nan 0.000 0.533 196 P HA -0.013 nan 4.420 nan 0.000 0.216 196 P C 1.696 178.938 177.300 -0.096 0.000 1.153 196 P CA 1.044 63.755 63.100 -0.648 0.000 0.858 196 P CB -0.053 31.365 31.700 -0.469 0.000 0.789 197 L N -1.658 119.512 121.223 -0.090 0.000 2.109 197 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 197 L C 2.582 179.457 176.870 0.008 0.000 1.086 197 L CA 1.696 56.523 54.840 -0.023 0.000 0.760 197 L CB -1.380 40.655 42.059 -0.041 0.000 0.910 197 L HN 0.078 nan 8.230 nan 0.000 0.437 198 G N -0.527 108.295 108.800 0.036 0.000 2.414 198 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.215 198 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.215 198 G C 1.560 176.610 174.900 0.250 0.000 1.188 198 G CA 0.848 46.035 45.100 0.144 0.000 0.783 198 G HN 0.153 nan 8.290 nan 0.000 0.537 199 V N 1.599 121.636 119.914 0.205 0.000 2.295 199 V HA -0.049 4.070 4.120 -0.002 0.000 0.246 199 V C 3.143 179.413 176.094 0.294 0.000 1.049 199 V CA 2.041 64.483 62.300 0.237 0.000 1.024 199 V CB -1.109 30.857 31.823 0.238 0.000 0.648 199 V HN 0.439 nan 8.190 nan 0.000 0.447 200 G N -0.119 108.893 108.800 0.354 0.000 2.408 200 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.217 200 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.217 200 G C 1.591 176.551 174.900 0.100 0.000 1.150 200 G CA 0.929 46.183 45.100 0.256 0.000 0.776 200 G HN 0.586 nan 8.290 nan 0.000 0.542 201 G N 0.209 109.044 108.800 0.059 0.000 2.394 201 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.215 201 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.215 201 G C 1.540 176.409 174.900 -0.052 0.000 1.165 201 G CA 0.459 45.530 45.100 -0.048 0.000 0.784 201 G HN 0.312 nan 8.290 nan 0.000 0.535 202 F N 1.693 121.701 119.950 0.096 0.000 2.259 202 F HA 0.143 4.669 4.527 -0.002 0.000 0.298 202 F C 2.783 178.611 175.800 0.047 0.000 1.088 202 F CA 0.674 58.745 58.000 0.119 0.000 1.358 202 F CB -0.435 38.628 39.000 0.105 0.000 1.040 202 F HN 0.175 nan 8.300 nan 0.000 0.505 203 G N -0.459 108.452 108.800 0.185 0.000 2.402 203 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.216 203 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.216 203 G C 1.917 176.858 174.900 0.067 0.000 1.162 203 G CA 0.730 45.886 45.100 0.093 0.000 0.777 203 G HN 0.411 nan 8.290 nan 0.000 0.539 204 A N 0.910 123.761 122.820 0.052 0.000 2.019 204 A HA 0.317 4.636 4.320 -0.002 0.000 0.219 204 A C 2.580 180.187 177.584 0.039 0.000 1.164 204 A CA 2.015 54.065 52.037 0.022 0.000 0.644 204 A CB -0.428 18.570 19.000 -0.004 0.000 0.805 204 A HN 0.771 nan 8.150 nan 0.000 0.449 205 A N -1.543 121.325 122.820 0.079 0.000 2.218 205 A HA 0.284 4.603 4.320 -0.002 0.000 0.209 205 A C 1.147 178.803 177.584 0.119 0.000 1.168 205 A CA 0.491 52.591 52.037 0.104 0.000 0.804 205 A CB -0.277 18.828 19.000 0.175 0.000 0.834 205 A HN 0.492 nan 8.150 nan 0.000 0.482 206 R N -2.743 117.818 120.500 0.101 0.000 3.531 206 R HA -0.242 4.097 4.340 -0.002 0.000 0.280 206 R C 0.867 177.234 176.300 0.112 0.000 1.130 206 R CA 0.451 56.599 56.100 0.080 0.000 0.757 206 R CB -2.179 28.156 30.300 0.060 0.000 1.218 206 R HN 0.648 nan 8.270 nan 0.000 0.454 207 A N -0.314 122.605 122.820 0.166 0.000 2.252 207 A HA 0.216 4.535 4.320 -0.002 0.000 0.213 207 A C 0.487 178.081 177.584 0.018 0.000 1.188 207 A CA 0.148 52.320 52.037 0.226 0.000 0.863 207 A CB 0.463 19.772 19.000 0.515 0.000 0.893 207 A HN 0.070 nan 8.150 nan 0.000 0.495 208 L N 0.186 121.330 121.223 -0.132 0.000 2.357 208 L HA 0.399 4.738 4.340 -0.002 0.000 0.273 208 L C 0.947 177.709 176.870 -0.181 0.000 1.080 208 L CA -0.294 54.331 54.840 -0.358 0.000 0.803 208 L CB 1.283 43.132 42.059 -0.350 0.000 1.174 208 L HN 0.194 nan 8.230 nan 0.000 0.443 209 S N 0.954 116.549 115.700 -0.176 0.000 2.576 209 S HA 0.198 4.667 4.470 -0.002 0.000 0.276 209 S C 0.621 175.238 174.600 0.028 0.000 1.339 209 S CA -0.098 58.101 58.200 -0.001 0.000 1.039 209 S CB 0.434 63.703 63.200 0.115 0.000 0.902 209 S HN 0.680 nan 8.310 nan 0.000 0.516 210 T N 3.421 118.039 114.554 0.107 0.000 3.182 210 T HA 0.247 4.596 4.350 -0.002 0.000 0.277 210 T C 0.683 175.516 174.700 0.222 0.000 1.013 210 T CA -0.322 61.856 62.100 0.131 0.000 0.900 210 T CB -0.197 68.708 68.868 0.063 0.000 1.098 210 T HN 0.626 nan 8.240 nan 0.000 0.543 211 R N 2.412 123.074 120.500 0.269 0.000 4.154 211 R HA 0.143 4.482 4.340 -0.002 0.000 0.186 211 R C 0.786 177.096 176.300 0.017 0.000 1.750 211 R CA -0.069 56.100 56.100 0.116 0.000 1.431 211 R CB -0.386 29.931 30.300 0.027 0.000 1.383 211 R HN 0.182 nan 8.270 nan 0.000 0.788 212 N N 1.191 119.982 118.700 0.152 0.000 2.459 212 N HA -0.151 4.588 4.740 -0.002 0.000 0.181 212 N C 0.575 176.048 175.510 -0.063 0.000 1.046 212 N CA 1.160 54.261 53.050 0.087 0.000 0.904 212 N CB 0.206 38.811 38.487 0.197 0.000 0.964 212 N HN 0.630 nan 8.380 nan 0.000 0.444 213 D N -0.619 119.749 120.400 -0.054 0.000 2.317 213 D HA -0.057 4.582 4.640 -0.002 0.000 0.211 213 D C 0.329 176.568 176.300 -0.102 0.000 0.966 213 D CA 0.610 54.576 54.000 -0.057 0.000 0.876 213 D CB -0.251 40.531 40.800 -0.030 0.000 0.927 213 D HN 0.115 nan 8.370 nan 0.000 0.519 214 N N -0.649 117.950 118.700 -0.168 0.000 2.716 214 N HA 0.161 4.900 4.740 -0.002 0.000 0.245 214 N C -2.325 172.975 175.510 -0.350 0.000 1.495 214 N CA -1.312 51.620 53.050 -0.196 0.000 0.759 214 N CB 1.083 39.495 38.487 -0.125 0.000 1.261 214 N HN -0.234 nan 8.380 nan 0.000 0.515 215 P HA -0.211 nan 4.420 nan 0.000 0.216 215 P C 0.853 177.873 177.300 -0.467 0.000 1.150 215 P CA 1.389 63.963 63.100 -0.876 0.000 0.843 215 P CB 0.233 31.562 31.700 -0.617 0.000 0.787 216 Q N -1.502 118.148 119.800 -0.250 0.000 2.378 216 Q HA 0.081 4.420 4.340 -0.002 0.000 0.205 216 Q C 1.734 177.675 176.000 -0.098 0.000 0.954 216 Q CA 1.142 56.866 55.803 -0.132 0.000 0.901 216 Q CB -0.240 28.445 28.738 -0.088 0.000 0.981 216 Q HN 0.229 nan 8.270 nan 0.000 0.483 217 A N 0.397 123.145 122.820 -0.120 0.000 2.303 217 A HA 0.386 4.705 4.320 -0.002 0.000 0.217 217 A C 2.105 179.654 177.584 -0.058 0.000 1.205 217 A CA 0.654 52.649 52.037 -0.069 0.000 0.875 217 A CB -0.002 18.963 19.000 -0.058 0.000 0.910 217 A HN 0.280 nan 8.150 nan 0.000 0.501 218 A N -0.190 122.573 122.820 -0.094 0.000 1.883 218 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 218 A C 1.649 179.254 177.584 0.035 0.000 1.186 218 A CA 1.546 53.578 52.037 -0.009 0.000 0.624 218 A CB -0.734 18.295 19.000 0.049 0.000 0.822 218 A HN 0.440 nan 8.150 nan 0.000 0.444 219 S N 0.507 116.226 115.700 0.032 0.000 2.430 219 S HA 0.409 4.878 4.470 -0.002 0.000 0.282 219 S C 0.162 174.748 174.600 -0.024 0.000 1.186 219 S CA -0.469 57.740 58.200 0.015 0.000 1.060 219 S CB -0.275 62.943 63.200 0.029 0.000 0.966 219 S HN 0.508 nan 8.310 nan 0.000 0.501 220 R N 3.471 123.939 120.500 -0.053 0.000 2.837 220 R HA 0.336 4.675 4.340 -0.002 0.000 0.245 220 R C -3.360 172.863 176.300 -0.128 0.000 1.712 220 R CA -1.610 54.454 56.100 -0.061 0.000 1.539 220 R CB 0.164 30.449 30.300 -0.024 0.000 1.490 220 R HN 0.270 nan 8.270 nan 0.000 0.667 221 P HA -0.113 nan 4.420 nan 0.000 0.265 221 P C 0.124 177.232 177.300 -0.321 0.000 1.187 221 P CA 0.395 63.161 63.100 -0.557 0.000 0.766 221 P CB 0.194 31.341 31.700 -0.923 0.000 0.820 222 W N -1.105 120.040 121.300 -0.258 0.000 2.612 222 W HA -0.221 4.437 4.660 -0.002 0.000 0.266 222 W C 0.124 176.537 176.519 -0.176 0.000 1.034 222 W CA 0.803 57.956 57.345 -0.320 0.000 0.531 222 W CB -2.189 26.811 29.460 -0.766 0.000 2.052 222 W HN 0.408 nan 8.180 nan 0.000 1.427 223 D N 0.809 121.220 120.400 0.019 0.000 2.308 223 D HA 0.227 4.866 4.640 -0.002 0.000 0.251 223 D C 1.408 177.723 176.300 0.026 0.000 1.127 223 D CA 0.158 54.176 54.000 0.030 0.000 0.876 223 D CB 0.826 41.635 40.800 0.015 0.000 1.176 223 D HN -0.123 nan 8.370 nan 0.000 0.446 224 K N 1.861 122.287 120.400 0.042 0.000 2.173 224 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 224 K C 0.734 177.351 176.600 0.027 0.000 1.046 224 K CA 1.299 57.609 56.287 0.039 0.000 0.929 224 K CB 0.054 32.580 32.500 0.043 0.000 0.720 224 K HN 0.600 nan 8.250 nan 0.000 0.453 225 E N 0.499 120.713 120.200 0.023 0.000 2.437 225 E HA 0.032 4.381 4.350 -0.002 0.000 0.189 225 E C -0.298 176.310 176.600 0.013 0.000 1.054 225 E CA -0.251 56.161 56.400 0.019 0.000 0.874 225 E CB 0.236 29.948 29.700 0.019 0.000 1.011 225 E HN 0.150 nan 8.360 nan 0.000 0.474 226 R N 2.287 122.788 120.500 0.002 0.000 2.619 226 R HA -0.062 4.277 4.340 -0.002 0.000 0.268 226 R C 0.279 176.585 176.300 0.010 0.000 0.990 226 R CA 0.916 57.011 56.100 -0.009 0.000 1.092 226 R CB 0.225 30.505 30.300 -0.034 0.000 0.935 226 R HN 0.207 nan 8.270 nan 0.000 0.415 227 D N 1.254 121.665 120.400 0.019 0.000 2.785 227 D HA 0.191 4.830 4.640 -0.002 0.000 0.324 227 D C 0.151 176.471 176.300 0.032 0.000 1.523 227 D CA -0.024 53.994 54.000 0.029 0.000 0.789 227 D CB 0.465 41.286 40.800 0.035 0.000 1.171 227 D HN 0.739 nan 8.370 nan 0.000 0.447 228 G N 0.480 109.303 108.800 0.037 0.000 2.497 228 G HA2 0.161 4.120 3.960 -0.002 0.000 0.686 228 G HA3 0.161 4.120 3.960 -0.002 0.000 0.686 228 G C -0.442 174.492 174.900 0.057 0.000 1.288 228 G CA -0.680 44.454 45.100 0.056 0.000 0.899 228 G HN 0.388 nan 8.290 nan 0.000 0.608 229 F N -0.399 119.538 119.950 -0.022 0.000 2.399 229 F HA 0.775 5.301 4.527 -0.002 0.000 0.313 229 F C 0.317 176.091 175.800 -0.043 0.000 1.202 229 F CA -1.079 56.893 58.000 -0.047 0.000 1.192 229 F CB 0.986 39.959 39.000 -0.046 0.000 1.256 229 F HN 0.440 nan 8.300 nan 0.000 0.558 230 V N 3.507 123.470 119.914 0.082 0.000 2.448 230 V HA 0.292 4.411 4.120 -0.002 0.000 0.295 230 V C -0.439 175.725 176.094 0.117 0.000 1.025 230 V CA -0.853 61.440 62.300 -0.012 0.000 0.859 230 V CB 1.270 33.192 31.823 0.164 0.000 0.988 230 V HN 0.798 nan 8.190 nan 0.000 0.431 231 L N 4.554 125.736 121.223 -0.068 0.000 2.380 231 L HA 0.751 5.090 4.340 -0.002 0.000 0.273 231 L C 0.569 177.503 176.870 0.106 0.000 1.138 231 L CA 0.770 55.656 54.840 0.077 0.000 0.832 231 L CB 0.892 42.931 42.059 -0.034 0.000 1.124 231 L HN 0.771 nan 8.230 nan 0.000 0.454 232 G N 3.222 112.102 108.800 0.133 0.000 2.571 232 G HA2 0.543 4.502 3.960 -0.002 0.000 0.304 232 G HA3 0.543 4.502 3.960 -0.002 0.000 0.304 232 G C -1.522 173.448 174.900 0.116 0.000 1.314 232 G CA -0.571 44.601 45.100 0.121 0.000 0.975 232 G HN 0.520 nan 8.290 nan 0.000 0.485 233 D N -0.411 120.062 120.400 0.122 0.000 2.228 233 D HA 0.781 5.420 4.640 -0.002 0.000 0.247 233 D C 0.600 176.968 176.300 0.113 0.000 0.995 233 D CA 0.492 54.589 54.000 0.160 0.000 0.903 233 D CB 2.053 42.990 40.800 0.229 0.000 1.205 233 D HN 0.890 nan 8.370 nan 0.000 0.459 234 G N -0.910 107.982 108.800 0.154 0.000 2.345 234 G HA2 0.589 4.548 3.960 -0.002 0.000 0.285 234 G HA3 0.589 4.548 3.960 -0.002 0.000 0.285 234 G C -1.982 172.979 174.900 0.100 0.000 1.297 234 G CA -0.090 45.029 45.100 0.033 0.000 0.875 234 G HN 0.694 nan 8.290 nan 0.000 0.506 235 A N -1.433 121.407 122.820 0.033 0.000 2.566 235 A HA 0.948 5.267 4.320 -0.002 0.000 0.297 235 A C -0.267 177.320 177.584 0.006 0.000 1.059 235 A CA 0.387 52.457 52.037 0.055 0.000 0.691 235 A CB 1.616 20.670 19.000 0.090 0.000 1.282 235 A HN 2.364 nan 8.150 nan 0.000 0.401 236 G N 1.579 110.372 108.800 -0.012 0.000 2.666 236 G HA2 0.611 4.570 3.960 -0.002 0.000 0.303 236 G HA3 0.611 4.570 3.960 -0.002 0.000 0.303 236 G C -0.898 173.970 174.900 -0.053 0.000 1.412 236 G CA -0.449 44.614 45.100 -0.062 0.000 0.979 236 G HN 0.490 nan 8.290 nan 0.000 0.507 237 M N 2.590 122.151 119.600 -0.065 0.000 2.393 237 M HA 0.504 4.983 4.480 -0.002 0.000 0.299 237 M C -0.947 175.298 176.300 -0.091 0.000 1.103 237 M CA -0.549 54.716 55.300 -0.058 0.000 0.910 237 M CB 2.017 34.597 32.600 -0.033 0.000 1.659 237 M HN 0.269 nan 8.290 nan 0.000 0.445 238 L N 2.102 123.275 121.223 -0.083 0.000 2.362 238 L HA 0.721 5.060 4.340 -0.002 0.000 0.271 238 L C -0.444 176.393 176.870 -0.055 0.000 1.002 238 L CA -1.223 53.562 54.840 -0.093 0.000 0.818 238 L CB 2.177 44.179 42.059 -0.094 0.000 1.298 238 L HN 0.311 nan 8.230 nan 0.000 0.420 239 V N 4.128 124.019 119.914 -0.038 0.000 2.348 239 V HA 0.331 4.450 4.120 -0.002 0.000 0.270 239 V C 0.285 176.384 176.094 0.008 0.000 1.037 239 V CA -0.227 62.061 62.300 -0.020 0.000 0.872 239 V CB 1.220 33.036 31.823 -0.013 0.000 1.002 239 V HN 0.465 nan 8.190 nan 0.000 0.464 240 L N 4.753 125.978 121.223 0.002 0.000 2.343 240 L HA 0.730 5.069 4.340 -0.002 0.000 0.275 240 L C -0.015 176.863 176.870 0.013 0.000 1.056 240 L CA -0.274 54.579 54.840 0.020 0.000 0.804 240 L CB 1.397 43.464 42.059 0.013 0.000 1.203 240 L HN 0.608 nan 8.230 nan 0.000 0.440 241 E N 1.380 121.601 120.200 0.036 0.000 2.335 241 E HA 0.113 4.462 4.350 -0.002 0.000 0.280 241 E C -1.280 175.362 176.600 0.070 0.000 0.918 241 E CA -0.698 55.720 56.400 0.030 0.000 0.765 241 E CB 1.961 31.709 29.700 0.080 0.000 1.218 241 E HN 0.500 nan 8.360 nan 0.000 0.425 242 E N 3.528 123.754 120.200 0.044 0.000 2.465 242 E HA -0.112 4.237 4.350 -0.002 0.000 0.260 242 E C 0.145 176.871 176.600 0.210 0.000 0.980 242 E CA 0.262 56.724 56.400 0.103 0.000 0.927 242 E CB 0.405 30.143 29.700 0.063 0.000 0.934 242 E HN 0.617 nan 8.360 nan 0.000 0.459 243 Y N 5.499 125.834 120.300 0.059 0.000 2.040 243 Y HA -0.304 4.245 4.550 -0.002 0.000 0.275 243 Y C 1.728 177.668 175.900 0.066 0.000 1.171 243 Y CA 2.378 60.513 58.100 0.059 0.000 1.123 243 Y CB -0.029 38.457 38.460 0.043 0.000 0.963 243 Y HN 0.600 nan 8.280 nan 0.000 0.493 244 E N -0.955 119.246 120.200 0.001 0.000 2.118 244 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 244 E C 2.356 178.944 176.600 -0.020 0.000 0.992 244 E CA 1.514 57.842 56.400 -0.119 0.000 0.804 244 E CB -0.841 28.825 29.700 -0.056 0.000 0.741 244 E HN 0.670 nan 8.360 nan 0.000 0.458 245 H N 0.573 119.635 119.070 -0.014 0.000 2.353 245 H HA -0.020 4.535 4.556 -0.002 0.000 0.300 245 H C 1.837 177.167 175.328 0.003 0.000 1.090 245 H CA 1.663 57.711 56.048 -0.000 0.000 1.327 245 H CB 0.190 29.965 29.762 0.023 0.000 1.383 245 H HN 0.116 nan 8.280 nan 0.000 0.508 246 A N 1.464 124.402 122.820 0.198 0.000 1.845 246 A HA -0.177 4.142 4.320 -0.002 0.000 0.215 246 A C 2.533 180.132 177.584 0.026 0.000 1.195 246 A CA 1.731 53.856 52.037 0.148 0.000 0.616 246 A CB -0.530 18.597 19.000 0.212 0.000 0.832 246 A HN 0.422 nan 8.150 nan 0.000 0.443 247 K N -0.291 120.093 120.400 -0.027 0.000 2.034 247 K HA -0.273 4.046 4.320 -0.002 0.000 0.214 247 K C 2.221 178.765 176.600 -0.093 0.000 1.051 247 K CA 2.210 58.439 56.287 -0.096 0.000 0.931 247 K CB -0.239 32.111 32.500 -0.250 0.000 0.715 247 K HN 0.579 nan 8.250 nan 0.000 0.446 248 K N 1.569 121.899 120.400 -0.117 0.000 2.152 248 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 248 K C 1.783 178.312 176.600 -0.118 0.000 1.048 248 K CA 1.692 57.907 56.287 -0.120 0.000 0.933 248 K CB -0.039 32.377 32.500 -0.140 0.000 0.721 248 K HN 0.195 nan 8.250 nan 0.000 0.447 249 R N -0.784 119.639 120.500 -0.129 0.000 2.297 249 R HA 0.193 4.532 4.340 -0.002 0.000 0.197 249 R C 0.819 177.086 176.300 -0.054 0.000 0.943 249 R CA 0.495 56.534 56.100 -0.102 0.000 1.038 249 R CB -0.086 30.143 30.300 -0.118 0.000 0.957 249 R HN 0.226 nan 8.270 nan 0.000 0.484 250 G N 1.088 109.861 108.800 -0.046 0.000 2.246 250 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.273 250 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.273 250 G C 0.256 175.144 174.900 -0.020 0.000 1.055 250 G CA 0.082 45.164 45.100 -0.030 0.000 0.851 250 G HN 0.689 nan 8.290 nan 0.000 0.500 251 A N -0.206 122.610 122.820 -0.006 0.000 2.445 251 A HA 0.581 4.900 4.320 -0.002 0.000 0.242 251 A C 0.880 178.452 177.584 -0.020 0.000 1.075 251 A CA 0.733 52.773 52.037 0.004 0.000 0.777 251 A CB 0.299 19.326 19.000 0.044 0.000 1.013 251 A HN 1.441 nan 8.150 nan 0.000 0.493 252 K N 1.880 122.243 120.400 -0.061 0.000 2.276 252 K HA 0.492 4.811 4.320 -0.002 0.000 0.283 252 K C -1.200 175.303 176.600 -0.161 0.000 1.044 252 K CA 0.040 56.241 56.287 -0.144 0.000 0.944 252 K CB 0.429 32.794 32.500 -0.225 0.000 1.012 252 K HN 0.480 nan 8.250 nan 0.000 0.472 253 I N 5.233 125.719 120.570 -0.141 0.000 2.354 253 I HA 0.125 4.294 4.170 -0.002 0.000 0.286 253 I C -0.036 176.023 176.117 -0.097 0.000 1.007 253 I CA -0.879 60.383 61.300 -0.064 0.000 1.167 253 I CB 0.905 38.923 38.000 0.030 0.000 1.320 253 I HN 0.738 nan 8.210 nan 0.000 0.458 254 Y N 5.032 125.309 120.300 -0.039 0.000 2.220 254 Y HA 0.175 4.724 4.550 -0.002 0.000 0.291 254 Y C 1.319 177.173 175.900 -0.076 0.000 1.129 254 Y CA 1.020 59.075 58.100 -0.074 0.000 1.161 254 Y CB 0.112 38.502 38.460 -0.117 0.000 0.997 254 Y HN 0.689 nan 8.280 nan 0.000 0.522 255 A N -1.070 121.817 122.820 0.113 0.000 2.456 255 A HA 0.413 4.732 4.320 -0.002 0.000 0.294 255 A C -1.541 176.089 177.584 0.077 0.000 1.057 255 A CA -0.868 51.207 52.037 0.063 0.000 0.623 255 A CB 0.561 19.597 19.000 0.059 0.000 1.338 255 A HN 0.019 nan 8.150 nan 0.000 0.464 256 E N 0.032 120.278 120.200 0.077 0.000 2.195 256 E HA 0.586 4.935 4.350 -0.002 0.000 0.271 256 E C -1.461 175.225 176.600 0.143 0.000 0.923 256 E CA -0.609 55.820 56.400 0.048 0.000 0.790 256 E CB 1.562 31.220 29.700 -0.071 0.000 1.155 256 E HN 0.603 nan 8.360 nan 0.000 0.402 257 L N 5.887 127.160 121.223 0.082 0.000 2.261 257 L HA 0.201 4.540 4.340 -0.002 0.000 0.289 257 L C 0.505 177.324 176.870 -0.085 0.000 1.059 257 L CA -0.253 54.540 54.840 -0.078 0.000 0.816 257 L CB 0.855 42.874 42.059 -0.067 0.000 1.191 257 L HN 0.607 nan 8.230 nan 0.000 0.431 258 V N 1.112 120.966 119.914 -0.100 0.000 3.570 258 V HA 0.541 4.660 4.120 -0.002 0.000 0.257 258 V C 0.603 176.680 176.094 -0.029 0.000 1.272 258 V CA 0.429 62.715 62.300 -0.024 0.000 1.079 258 V CB 0.280 32.141 31.823 0.064 0.000 0.829 258 V HN 0.690 nan 8.190 nan 0.000 0.454 259 G N 0.070 108.826 108.800 -0.073 0.000 2.731 259 G HA2 0.605 4.564 3.960 -0.002 0.000 0.298 259 G HA3 0.605 4.564 3.960 -0.002 0.000 0.298 259 G C -2.117 172.799 174.900 0.026 0.000 1.424 259 G CA -0.533 44.550 45.100 -0.028 0.000 1.029 259 G HN 0.200 nan 8.290 nan 0.000 0.518 260 F N 1.955 121.831 119.950 -0.124 0.000 2.585 260 F HA 0.770 5.296 4.527 -0.002 0.000 0.319 260 F C -0.140 175.616 175.800 -0.073 0.000 1.165 260 F CA -1.230 56.699 58.000 -0.119 0.000 0.949 260 F CB 2.068 40.978 39.000 -0.150 0.000 1.218 260 F HN 0.737 nan 8.300 nan 0.000 0.453 261 G N 6.343 114.937 108.800 -0.344 0.000 2.566 261 G HA2 0.671 4.630 3.960 -0.002 0.000 0.311 261 G HA3 0.671 4.630 3.960 -0.002 0.000 0.311 261 G C -1.614 173.030 174.900 -0.427 0.000 1.322 261 G CA -0.877 43.990 45.100 -0.387 0.000 0.969 261 G HN 0.630 nan 8.290 nan 0.000 0.490 262 M N 1.057 120.443 119.600 -0.356 0.000 2.619 262 M HA 0.714 5.193 4.480 -0.002 0.000 0.297 262 M C -0.019 176.249 176.300 -0.053 0.000 1.229 262 M CA -0.773 54.447 55.300 -0.132 0.000 0.860 262 M CB 2.869 35.385 32.600 -0.140 0.000 1.741 262 M HN 0.758 nan 8.290 nan 0.000 0.462 263 S N -0.061 115.656 115.700 0.027 0.000 2.636 263 S HA 0.815 5.284 4.470 -0.002 0.000 0.268 263 S C -1.503 173.122 174.600 0.042 0.000 1.159 263 S CA -0.838 57.367 58.200 0.008 0.000 0.815 263 S CB 1.899 65.091 63.200 -0.013 0.000 1.130 263 S HN 0.632 nan 8.310 nan 0.000 0.471 264 S N 0.626 116.340 115.700 0.023 0.000 2.541 264 S HA 0.478 4.947 4.470 -0.002 0.000 0.280 264 S C -0.453 174.164 174.600 0.028 0.000 1.112 264 S CA -0.750 57.474 58.200 0.040 0.000 0.925 264 S CB 1.741 64.964 63.200 0.039 0.000 1.067 264 S HN 0.708 nan 8.310 nan 0.000 0.479 265 D N 2.026 122.453 120.400 0.045 0.000 2.149 265 D HA 0.105 4.744 4.640 -0.002 0.000 0.201 265 D C 1.265 177.626 176.300 0.102 0.000 0.972 265 D CA 1.308 55.342 54.000 0.057 0.000 0.835 265 D CB -0.297 40.565 40.800 0.102 0.000 0.966 265 D HN 0.902 nan 8.370 nan 0.000 0.476 266 A N -0.597 122.279 122.820 0.094 0.000 2.687 266 A HA -0.284 4.035 4.320 -0.002 0.000 0.299 266 A C 0.549 178.215 177.584 0.138 0.000 1.497 266 A CA 1.509 53.594 52.037 0.080 0.000 0.751 266 A CB -2.263 16.767 19.000 0.051 0.000 1.048 266 A HN 0.498 nan 8.150 nan 0.000 0.464 267 Y N -1.364 118.951 120.300 0.024 0.000 3.105 267 Y HA 0.524 5.074 4.550 -0.002 0.000 0.216 267 Y C 0.689 176.643 175.900 0.091 0.000 0.943 267 Y CA 1.191 59.321 58.100 0.049 0.000 1.535 267 Y CB 0.492 38.984 38.460 0.053 0.000 1.475 267 Y HN 0.693 nan 8.280 nan 0.000 0.435 268 H N 0.060 119.050 119.070 -0.132 0.000 2.980 268 H HA 0.289 4.844 4.556 -0.002 0.000 0.367 268 H C 0.943 176.242 175.328 -0.050 0.000 1.206 268 H CA -0.149 55.772 56.048 -0.213 0.000 1.126 268 H CB 1.611 31.232 29.762 -0.234 0.000 1.838 268 H HN 0.280 nan 8.280 nan 0.000 0.552 269 M N 1.258 120.478 119.600 -0.634 0.000 2.229 269 M HA -0.010 4.469 4.480 -0.002 0.000 0.264 269 M C 0.327 176.518 176.300 -0.180 0.000 1.063 269 M CA 2.496 57.591 55.300 -0.342 0.000 1.114 269 M CB -0.024 32.331 32.600 -0.408 0.000 1.387 269 M HN 0.624 nan 8.290 nan 0.000 0.420 270 T N -3.941 110.618 114.554 0.008 0.000 3.010 270 T HA 0.305 4.654 4.350 -0.002 0.000 0.252 270 T C 0.631 175.472 174.700 0.236 0.000 0.963 270 T CA -0.138 61.885 62.100 -0.129 0.000 0.952 270 T CB 0.022 68.561 68.868 -0.548 0.000 1.182 270 T HN 0.276 nan 8.240 nan 0.000 0.495 271 S N 3.644 119.560 115.700 0.361 0.000 2.585 271 S HA 0.643 5.112 4.470 -0.002 0.000 0.277 271 S C -2.622 172.163 174.600 0.309 0.000 1.241 271 S CA -1.023 57.307 58.200 0.217 0.000 1.041 271 S CB 1.288 64.473 63.200 -0.025 0.000 0.987 271 S HN 0.346 nan 8.310 nan 0.000 0.512 272 P HA 0.392 nan 4.420 nan 0.000 0.284 272 P C -2.822 174.410 177.300 -0.114 0.000 1.258 272 P CA -2.137 61.014 63.100 0.086 0.000 0.824 272 P CB -0.200 31.524 31.700 0.041 0.000 1.038 273 P HA 0.133 nan 4.420 nan 0.000 0.271 273 P C 0.847 177.909 177.300 -0.397 0.000 1.216 273 P CA 0.102 62.652 63.100 -0.916 0.000 0.776 273 P CB 0.990 32.210 31.700 -0.800 0.000 0.881 274 E N 1.732 121.743 120.200 -0.315 0.000 2.187 274 E HA -0.227 4.122 4.350 -0.002 0.000 0.199 274 E C 1.363 177.903 176.600 -0.100 0.000 1.004 274 E CA 1.314 57.635 56.400 -0.132 0.000 0.813 274 E CB -0.103 29.551 29.700 -0.076 0.000 0.736 274 E HN 0.578 nan 8.360 nan 0.000 0.468 275 N N -0.006 118.612 118.700 -0.137 0.000 2.383 275 N HA -0.037 4.702 4.740 -0.002 0.000 0.192 275 N C 0.975 176.433 175.510 -0.088 0.000 1.141 275 N CA 0.904 53.902 53.050 -0.087 0.000 0.851 275 N CB 0.421 38.863 38.487 -0.076 0.000 0.976 275 N HN 0.107 nan 8.380 nan 0.000 0.465 276 G N 0.433 109.159 108.800 -0.122 0.000 2.361 276 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.294 276 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.294 276 G C 1.102 175.916 174.900 -0.143 0.000 1.004 276 G CA 0.697 45.712 45.100 -0.142 0.000 0.870 276 G HN 0.718 nan 8.290 nan 0.000 0.510 277 A N -0.452 122.289 122.820 -0.131 0.000 1.940 277 A HA 0.199 4.518 4.320 -0.002 0.000 0.219 277 A C 2.737 180.254 177.584 -0.111 0.000 1.176 277 A CA 2.174 54.150 52.037 -0.101 0.000 0.631 277 A CB -0.760 18.191 19.000 -0.083 0.000 0.814 277 A HN 1.511 nan 8.150 nan 0.000 0.446 278 G N -0.492 108.222 108.800 -0.144 0.000 2.433 278 G HA2 0.006 3.965 3.960 -0.002 0.000 0.216 278 G HA3 0.006 3.965 3.960 -0.002 0.000 0.216 278 G C 1.801 176.579 174.900 -0.203 0.000 1.186 278 G CA 1.469 46.482 45.100 -0.145 0.000 0.779 278 G HN 0.824 nan 8.290 nan 0.000 0.543 279 A N 1.189 123.775 122.820 -0.391 0.000 1.940 279 A HA 0.161 4.480 4.320 -0.002 0.000 0.219 279 A C 2.815 180.334 177.584 -0.109 0.000 1.176 279 A CA 2.479 54.245 52.037 -0.451 0.000 0.631 279 A CB -0.835 17.685 19.000 -0.801 0.000 0.814 279 A HN 0.856 nan 8.150 nan 0.000 0.446 280 A N -0.394 122.368 122.820 -0.096 0.000 1.883 280 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 280 A C 2.226 179.778 177.584 -0.055 0.000 1.186 280 A CA 1.534 53.540 52.037 -0.051 0.000 0.624 280 A CB -0.674 18.293 19.000 -0.055 0.000 0.822 280 A HN 0.522 nan 8.150 nan 0.000 0.444 281 L N -0.802 120.383 121.223 -0.062 0.000 2.042 281 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 281 L C 2.979 179.820 176.870 -0.049 0.000 1.076 281 L CA 1.530 56.336 54.840 -0.057 0.000 0.749 281 L CB -0.523 41.504 42.059 -0.053 0.000 0.893 281 L HN 0.466 nan 8.230 nan 0.000 0.432 282 A N -0.350 122.454 122.820 -0.026 0.000 1.883 282 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 282 A C 2.190 179.777 177.584 0.006 0.000 1.186 282 A CA 2.050 54.088 52.037 0.002 0.000 0.624 282 A CB -0.467 18.586 19.000 0.089 0.000 0.822 282 A HN 0.465 nan 8.150 nan 0.000 0.444 283 M N -0.778 118.840 119.600 0.029 0.000 2.132 283 M HA -0.103 4.376 4.480 -0.002 0.000 0.263 283 M C 2.573 178.838 176.300 -0.059 0.000 1.065 283 M CA 1.306 56.615 55.300 0.015 0.000 1.122 283 M CB -0.423 32.203 32.600 0.043 0.000 1.365 283 M HN 0.479 nan 8.290 nan 0.000 0.411 284 A N 0.873 123.644 122.820 -0.081 0.000 1.908 284 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 284 A C 1.846 179.375 177.584 -0.091 0.000 1.181 284 A CA 2.002 53.976 52.037 -0.104 0.000 0.627 284 A CB -0.824 18.118 19.000 -0.097 0.000 0.818 284 A HN 0.473 nan 8.150 nan 0.000 0.445 285 N N 0.248 118.898 118.700 -0.083 0.000 2.188 285 N HA -0.061 4.678 4.740 -0.002 0.000 0.184 285 N C 1.878 177.330 175.510 -0.097 0.000 1.018 285 N CA 1.509 54.502 53.050 -0.095 0.000 0.858 285 N CB -0.592 37.827 38.487 -0.114 0.000 0.989 285 N HN 0.471 nan 8.380 nan 0.000 0.426 286 A N 1.099 123.867 122.820 -0.085 0.000 1.902 286 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 286 A C 2.385 179.929 177.584 -0.065 0.000 1.181 286 A CA 0.894 52.894 52.037 -0.062 0.000 0.623 286 A CB -0.748 18.238 19.000 -0.024 0.000 0.818 286 A HN 0.197 nan 8.150 nan 0.000 0.443 287 L N -0.949 120.224 121.223 -0.082 0.000 1.989 287 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 287 L C 2.802 179.616 176.870 -0.095 0.000 1.071 287 L CA 2.005 56.781 54.840 -0.105 0.000 0.749 287 L CB -0.462 41.516 42.059 -0.134 0.000 0.890 287 L HN 0.486 nan 8.230 nan 0.000 0.431 288 R N 0.112 120.561 120.500 -0.085 0.000 2.105 288 R HA -0.244 4.095 4.340 -0.002 0.000 0.239 288 R C 1.944 178.211 176.300 -0.056 0.000 1.135 288 R CA 2.175 58.233 56.100 -0.069 0.000 0.967 288 R CB -0.294 29.967 30.300 -0.066 0.000 0.861 288 R HN 0.324 nan 8.270 nan 0.000 0.442 289 D N -0.324 120.043 120.400 -0.055 0.000 2.144 289 D HA -0.073 4.566 4.640 -0.002 0.000 0.200 289 D C 1.601 177.885 176.300 -0.026 0.000 0.978 289 D CA 1.427 55.405 54.000 -0.037 0.000 0.833 289 D CB 0.053 40.831 40.800 -0.037 0.000 0.961 289 D HN 0.396 nan 8.370 nan 0.000 0.470 290 A N -0.488 122.309 122.820 -0.039 0.000 2.021 290 A HA 0.374 4.693 4.320 -0.002 0.000 0.216 290 A C 1.715 179.275 177.584 -0.040 0.000 1.163 290 A CA 1.041 53.059 52.037 -0.032 0.000 0.676 290 A CB -0.569 18.398 19.000 -0.055 0.000 0.818 290 A HN 0.496 nan 8.150 nan 0.000 0.453 291 G N -0.092 108.672 108.800 -0.058 0.000 2.368 291 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.290 291 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.290 291 G C -0.064 174.788 174.900 -0.081 0.000 1.098 291 G CA 0.515 45.582 45.100 -0.055 0.000 1.073 291 G HN 1.576 nan 8.290 nan 0.000 0.511 292 I N -4.783 115.710 120.570 -0.128 0.000 3.352 292 I HA 0.868 5.037 4.170 -0.002 0.000 0.316 292 I C -0.417 175.603 176.117 -0.161 0.000 1.214 292 I CA -1.600 59.590 61.300 -0.183 0.000 0.934 292 I CB 1.832 39.602 38.000 -0.383 0.000 1.310 292 I HN 0.025 nan 8.210 nan 0.000 0.475 293 E N 0.715 120.822 120.200 -0.154 0.000 2.212 293 E HA 0.495 4.844 4.350 -0.002 0.000 0.270 293 E C 0.547 177.070 176.600 -0.128 0.000 0.956 293 E CA -0.526 55.799 56.400 -0.125 0.000 0.825 293 E CB 2.244 31.895 29.700 -0.082 0.000 1.167 293 E HN 0.760 nan 8.360 nan 0.000 0.400 294 A N 1.827 124.547 122.820 -0.166 0.000 1.958 294 A HA -0.270 4.049 4.320 -0.002 0.000 0.221 294 A C 2.138 179.778 177.584 0.092 0.000 1.178 294 A CA 2.545 54.462 52.037 -0.201 0.000 0.642 294 A CB -0.860 17.793 19.000 -0.578 0.000 0.816 294 A HN 0.643 nan 8.150 nan 0.000 0.453 295 S N -1.022 114.712 115.700 0.056 0.000 2.440 295 S HA -0.260 4.209 4.470 -0.002 0.000 0.238 295 S C 1.834 176.492 174.600 0.095 0.000 1.010 295 S CA 1.718 59.980 58.200 0.103 0.000 0.972 295 S CB -0.402 62.827 63.200 0.048 0.000 0.774 295 S HN 0.687 nan 8.310 nan 0.000 0.501 296 Q N -0.379 119.447 119.800 0.043 0.000 2.389 296 Q HA 0.252 4.591 4.340 -0.002 0.000 0.204 296 Q C -0.184 175.893 176.000 0.128 0.000 0.944 296 Q CA 0.147 55.973 55.803 0.038 0.000 0.908 296 Q CB 0.166 28.809 28.738 -0.157 0.000 1.002 296 Q HN 0.490 nan 8.270 nan 0.000 0.493 297 I N 0.033 120.693 120.570 0.149 0.000 2.496 297 I HA 0.029 4.198 4.170 -0.002 0.000 0.285 297 I C 1.287 177.515 176.117 0.185 0.000 1.080 297 I CA 0.443 61.874 61.300 0.218 0.000 1.404 297 I CB 1.018 39.189 38.000 0.285 0.000 1.403 297 I HN 0.121 nan 8.210 nan 0.000 0.539 298 G N 6.033 114.950 108.800 0.196 0.000 2.709 298 G HA2 -0.060 3.900 3.960 -0.002 0.000 0.208 298 G HA3 -0.060 3.900 3.960 -0.002 0.000 0.208 298 G C -0.181 174.828 174.900 0.182 0.000 1.129 298 G CA 0.373 45.566 45.100 0.154 0.000 0.793 298 G HN 0.494 nan 8.290 nan 0.000 0.524 299 Y N 0.584 120.922 120.300 0.062 0.000 2.396 299 Y HA 0.597 5.146 4.550 -0.001 0.000 0.332 299 Y C -1.506 174.440 175.900 0.076 0.000 1.034 299 Y CA -1.801 56.328 58.100 0.048 0.000 1.057 299 Y CB 1.986 40.497 38.460 0.086 0.000 1.220 299 Y HN -0.117 nan 8.280 nan 0.000 0.440 300 V N 6.336 125.992 119.914 -0.430 0.000 2.334 300 V HA 0.246 4.365 4.120 -0.002 0.000 0.281 300 V C -0.374 175.290 176.094 -0.718 0.000 1.016 300 V CA -0.869 61.173 62.300 -0.430 0.000 0.832 300 V CB 1.171 32.895 31.823 -0.165 0.000 0.999 300 V HN 0.779 nan 8.190 nan 0.000 0.439 301 N N 4.240 122.515 118.700 -0.708 0.000 2.482 301 N HA 0.467 5.206 4.740 -0.002 0.000 0.242 301 N C 0.336 175.813 175.510 -0.055 0.000 1.100 301 N CA -0.077 52.788 53.050 -0.308 0.000 0.946 301 N CB 0.805 39.243 38.487 -0.082 0.000 1.227 301 N HN 0.876 nan 8.380 nan 0.000 0.508 302 A N 2.521 125.393 122.820 0.087 0.000 2.429 302 A HA 0.018 4.337 4.320 -0.002 0.000 0.242 302 A C 1.089 178.695 177.584 0.036 0.000 1.088 302 A CA 0.019 52.163 52.037 0.178 0.000 0.784 302 A CB 0.138 19.450 19.000 0.520 0.000 1.038 302 A HN 0.960 nan 8.150 nan 0.000 0.501 303 H N 0.759 119.730 119.070 -0.164 0.000 2.363 303 H HA 0.132 4.687 4.556 -0.002 0.000 0.301 303 H C 1.573 176.745 175.328 -0.260 0.000 1.074 303 H CA 1.447 57.281 56.048 -0.356 0.000 1.354 303 H CB -0.612 28.755 29.762 -0.660 0.000 1.397 303 H HN 1.139 nan 8.280 nan 0.000 0.516 304 G N 0.938 109.610 108.800 -0.214 0.000 2.089 304 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.250 304 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.250 304 G C 1.050 175.592 174.900 -0.596 0.000 0.772 304 G CA 0.991 45.768 45.100 -0.539 0.000 1.141 304 G HN 0.758 nan 8.290 nan 0.000 0.356 305 T N -1.855 112.384 114.554 -0.526 0.000 3.113 305 T HA 0.345 4.694 4.350 -0.002 0.000 0.256 305 T C 1.455 176.030 174.700 -0.208 0.000 1.131 305 T CA 1.122 62.971 62.100 -0.418 0.000 1.074 305 T CB 0.231 68.862 68.868 -0.394 0.000 0.944 305 T HN 1.892 nan 8.240 nan 0.000 0.516 306 S N 0.743 116.264 115.700 -0.297 0.000 3.533 306 S HA -0.146 4.323 4.470 -0.002 0.000 0.287 306 S C 0.246 174.801 174.600 -0.075 0.000 1.241 306 S CA 0.702 58.778 58.200 -0.206 0.000 0.858 306 S CB -2.279 60.848 63.200 -0.122 0.000 1.033 306 S HN 1.282 nan 8.310 nan 0.000 0.619 307 T N -1.029 113.494 114.554 -0.051 0.000 2.902 307 T HA 0.669 5.018 4.350 -0.002 0.000 0.283 307 T C -1.361 173.333 174.700 -0.009 0.000 1.009 307 T CA -1.528 60.589 62.100 0.029 0.000 1.051 307 T CB 1.590 70.523 68.868 0.108 0.000 0.999 307 T HN -0.048 nan 8.240 nan 0.000 0.474 308 P HA -0.104 nan 4.420 nan 0.000 0.213 308 P C 1.691 179.009 177.300 0.030 0.000 1.170 308 P CA 1.796 64.907 63.100 0.017 0.000 0.902 308 P CB -0.235 31.484 31.700 0.032 0.000 0.789 309 A N -0.621 122.227 122.820 0.047 0.000 1.898 309 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 309 A C 2.480 180.104 177.584 0.067 0.000 1.181 309 A CA 1.975 54.045 52.037 0.056 0.000 0.620 309 A CB -1.780 17.256 19.000 0.059 0.000 0.819 309 A HN 0.283 nan 8.150 nan 0.000 0.442 310 G N -0.244 108.603 108.800 0.078 0.000 2.402 310 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.216 310 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.216 310 G C 1.086 176.042 174.900 0.094 0.000 1.162 310 G CA 1.185 46.352 45.100 0.110 0.000 0.777 310 G HN 0.436 nan 8.290 nan 0.000 0.539 311 D N 0.519 120.902 120.400 -0.029 0.000 2.117 311 D HA -0.043 4.596 4.640 -0.002 0.000 0.197 311 D C 2.382 178.821 176.300 0.231 0.000 0.987 311 D CA 0.819 54.733 54.000 -0.143 0.000 0.829 311 D CB -0.133 40.340 40.800 -0.545 0.000 0.961 311 D HN 0.246 nan 8.370 nan 0.000 0.460 312 K N 0.148 120.648 120.400 0.167 0.000 2.097 312 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 312 K C 2.001 178.707 176.600 0.176 0.000 1.049 312 K CA 1.104 57.508 56.287 0.195 0.000 0.933 312 K CB -0.035 32.534 32.500 0.115 0.000 0.717 312 K HN 0.052 nan 8.250 nan 0.000 0.442 313 A N 0.912 123.812 122.820 0.133 0.000 1.929 313 A HA -0.171 4.148 4.320 -0.002 0.000 0.216 313 A C 1.941 179.601 177.584 0.126 0.000 1.176 313 A CA 1.316 53.401 52.037 0.081 0.000 0.628 313 A CB -0.290 18.716 19.000 0.011 0.000 0.816 313 A HN 0.353 nan 8.150 nan 0.000 0.444 314 E N -0.122 120.226 120.200 0.248 0.000 2.106 314 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 314 E C 2.116 178.928 176.600 0.352 0.000 0.984 314 E CA 0.845 57.458 56.400 0.355 0.000 0.806 314 E CB -0.199 29.843 29.700 0.570 0.000 0.750 314 E HN 0.551 nan 8.360 nan 0.000 0.458 315 A N 0.724 123.782 122.820 0.396 0.000 1.877 315 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 315 A C 2.135 179.831 177.584 0.188 0.000 1.186 315 A CA 1.675 53.897 52.037 0.309 0.000 0.620 315 A CB -0.627 18.579 19.000 0.342 0.000 0.822 315 A HN 0.237 nan 8.150 nan 0.000 0.443 316 Q N -0.066 119.827 119.800 0.155 0.000 2.096 316 Q HA -0.111 4.228 4.340 -0.002 0.000 0.204 316 Q C 2.087 178.136 176.000 0.083 0.000 0.982 316 Q CA 2.312 58.171 55.803 0.092 0.000 0.850 316 Q CB -0.695 28.077 28.738 0.056 0.000 0.901 316 Q HN 0.582 nan 8.270 nan 0.000 0.422 317 A N -0.876 122.000 122.820 0.093 0.000 1.933 317 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 317 A C 2.278 179.948 177.584 0.143 0.000 1.175 317 A CA 1.536 53.620 52.037 0.078 0.000 0.628 317 A CB -0.731 18.293 19.000 0.041 0.000 0.814 317 A HN 0.259 nan 8.150 nan 0.000 0.444 318 V N 0.196 120.240 119.914 0.217 0.000 2.295 318 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 318 V C 2.451 178.741 176.094 0.326 0.000 1.049 318 V CA 2.442 64.946 62.300 0.340 0.000 1.024 318 V CB -0.730 31.215 31.823 0.203 0.000 0.648 318 V HN 0.564 nan 8.190 nan 0.000 0.447 319 K N -0.135 120.362 120.400 0.162 0.000 2.032 319 K HA -0.170 4.149 4.320 -0.002 0.000 0.209 319 K C 2.220 178.871 176.600 0.084 0.000 1.048 319 K CA 1.990 58.342 56.287 0.108 0.000 0.927 319 K CB -0.596 31.938 32.500 0.058 0.000 0.712 319 K HN 0.462 nan 8.250 nan 0.000 0.441 320 T N 1.665 116.252 114.554 0.056 0.000 2.720 320 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 320 T C 1.794 176.474 174.700 -0.034 0.000 1.037 320 T CA 1.146 63.251 62.100 0.008 0.000 1.144 320 T CB -0.079 68.787 68.868 -0.004 0.000 0.864 320 T HN 0.085 nan 8.240 nan 0.000 0.444 321 I N -0.160 120.375 120.570 -0.057 0.000 2.400 321 I HA 0.054 4.223 4.170 -0.002 0.000 0.248 321 I C 1.922 177.769 176.117 -0.450 0.000 1.109 321 I CA 1.279 62.414 61.300 -0.275 0.000 1.425 321 I CB -1.022 36.741 38.000 -0.395 0.000 1.094 321 I HN 0.225 nan 8.210 nan 0.000 0.425 322 F N 0.929 120.867 119.950 -0.020 0.000 2.387 322 F HA 0.243 4.769 4.527 -0.001 0.000 0.294 322 F C 2.225 178.008 175.800 -0.028 0.000 1.093 322 F CA 0.752 58.737 58.000 -0.027 0.000 1.420 322 F CB -1.040 37.941 39.000 -0.032 0.000 1.086 322 F HN 0.206 nan 8.300 nan 0.000 0.531 323 G N 0.696 109.556 108.800 0.101 0.000 2.952 323 G HA2 -0.534 3.425 3.960 -0.002 0.000 0.346 323 G HA3 -0.534 3.425 3.960 -0.002 0.000 0.346 323 G C 1.263 176.193 174.900 0.050 0.000 1.191 323 G CA 1.295 46.424 45.100 0.048 0.000 0.961 323 G HN 0.286 nan 8.290 nan 0.000 0.588 324 E N 0.913 121.136 120.200 0.037 0.000 2.012 324 E HA 0.150 4.499 4.350 -0.002 0.000 0.197 324 E C 2.812 179.434 176.600 0.038 0.000 1.007 324 E CA 2.341 58.758 56.400 0.028 0.000 0.816 324 E CB -0.819 28.893 29.700 0.021 0.000 0.762 324 E HN 1.093 nan 8.360 nan 0.000 0.451 325 A N -0.086 122.777 122.820 0.070 0.000 2.265 325 A HA 0.261 4.580 4.320 -0.002 0.000 0.213 325 A C 1.922 179.544 177.584 0.064 0.000 1.255 325 A CA 1.033 53.115 52.037 0.074 0.000 0.862 325 A CB -0.724 18.345 19.000 0.115 0.000 0.852 325 A HN 0.300 nan 8.150 nan 0.000 0.484 326 A N 0.412 123.273 122.820 0.068 0.000 1.940 326 A HA -0.138 4.182 4.320 -0.002 0.000 0.219 326 A C 2.419 179.922 177.584 -0.136 0.000 1.176 326 A CA 2.185 54.224 52.037 0.003 0.000 0.631 326 A CB -0.666 18.347 19.000 0.022 0.000 0.814 326 A HN 0.807 nan 8.150 nan 0.000 0.446 327 S N -1.041 114.596 115.700 -0.104 0.000 2.446 327 S HA 0.025 4.494 4.470 -0.002 0.000 0.225 327 S C 1.864 176.386 174.600 -0.131 0.000 1.016 327 S CA 0.662 58.779 58.200 -0.139 0.000 0.943 327 S CB -0.211 62.929 63.200 -0.099 0.000 0.786 327 S HN 0.577 nan 8.310 nan 0.000 0.508 328 R N 0.643 121.089 120.500 -0.089 0.000 2.236 328 R HA 0.231 4.570 4.340 -0.002 0.000 0.208 328 R C 0.459 176.707 176.300 -0.088 0.000 1.036 328 R CA 0.153 56.213 56.100 -0.066 0.000 1.001 328 R CB -0.040 30.246 30.300 -0.023 0.000 0.896 328 R HN 0.330 nan 8.270 nan 0.000 0.464 329 V N 1.691 121.507 119.914 -0.163 0.000 2.649 329 V HA 0.220 4.339 4.120 -0.002 0.000 0.292 329 V C -0.276 175.693 176.094 -0.209 0.000 1.055 329 V CA -0.401 61.765 62.300 -0.222 0.000 1.023 329 V CB 1.202 32.701 31.823 -0.540 0.000 0.992 329 V HN 0.081 nan 8.190 nan 0.000 0.480 330 L N 6.863 128.033 121.223 -0.088 0.000 2.292 330 L HA 0.566 4.905 4.340 -0.002 0.000 0.284 330 L C -0.681 176.224 176.870 0.059 0.000 1.065 330 L CA -0.558 54.274 54.840 -0.013 0.000 0.806 330 L CB 1.555 43.662 42.059 0.081 0.000 1.175 330 L HN 0.374 nan 8.230 nan 0.000 0.431 331 V N 2.108 122.007 119.914 -0.025 0.000 2.588 331 V HA 0.641 4.760 4.120 -0.002 0.000 0.304 331 V C -0.215 176.016 176.094 0.228 0.000 1.042 331 V CA -0.435 61.885 62.300 0.034 0.000 0.877 331 V CB 1.942 33.670 31.823 -0.159 0.000 0.996 331 V HN 0.905 nan 8.190 nan 0.000 0.425 332 S N 2.357 118.303 115.700 0.411 0.000 2.541 332 S HA 0.674 5.143 4.470 -0.002 0.000 0.271 332 S C -0.838 174.048 174.600 0.476 0.000 1.133 332 S CA -0.566 57.917 58.200 0.472 0.000 0.876 332 S CB 2.096 65.528 63.200 0.388 0.000 1.105 332 S HN 0.856 nan 8.310 nan 0.000 0.470 333 S N 1.572 117.540 115.700 0.448 0.000 2.448 333 S HA 0.423 4.892 4.470 -0.002 0.000 0.320 333 S C 1.197 175.875 174.600 0.131 0.000 1.071 333 S CA -0.026 58.306 58.200 0.220 0.000 1.113 333 S CB 0.261 63.452 63.200 -0.014 0.000 0.972 333 S HN 1.002 nan 8.310 nan 0.000 0.465 334 T N 2.849 117.490 114.554 0.146 0.000 3.051 334 T HA 0.012 4.361 4.350 -0.002 0.000 0.269 334 T C 1.369 176.097 174.700 0.047 0.000 1.127 334 T CA 0.644 62.800 62.100 0.094 0.000 1.107 334 T CB -0.260 68.693 68.868 0.141 0.000 0.898 334 T HN 0.653 nan 8.240 nan 0.000 0.517 335 K N 1.800 122.201 120.400 0.002 0.000 2.360 335 K HA -0.053 4.266 4.320 -0.002 0.000 0.201 335 K C 2.661 179.242 176.600 -0.032 0.000 1.046 335 K CA 1.243 57.502 56.287 -0.047 0.000 0.945 335 K CB -0.245 32.145 32.500 -0.184 0.000 0.750 335 K HN 0.632 nan 8.250 nan 0.000 0.464 336 S N 0.362 116.043 115.700 -0.031 0.000 2.419 336 S HA -0.126 4.343 4.470 -0.002 0.000 0.233 336 S C 1.833 176.430 174.600 -0.006 0.000 1.016 336 S CA 1.067 59.253 58.200 -0.022 0.000 0.974 336 S CB -0.082 63.113 63.200 -0.009 0.000 0.786 336 S HN 0.238 nan 8.310 nan 0.000 0.492 337 M N -0.337 119.261 119.600 -0.003 0.000 2.740 337 M HA 0.184 4.663 4.480 -0.002 0.000 0.253 337 M C 2.378 178.687 176.300 0.015 0.000 1.341 337 M CA 0.806 56.102 55.300 -0.007 0.000 1.176 337 M CB -0.014 32.563 32.600 -0.037 0.000 1.310 337 M HN 0.248 nan 8.290 nan 0.000 0.531 338 T N 0.097 114.670 114.554 0.032 0.000 2.978 338 T HA 0.282 4.631 4.350 -0.002 0.000 0.262 338 T C 0.809 175.559 174.700 0.083 0.000 1.063 338 T CA 1.348 63.489 62.100 0.068 0.000 1.140 338 T CB -0.116 68.822 68.868 0.116 0.000 0.886 338 T HN 0.647 nan 8.240 nan 0.000 0.470 339 G N 0.578 109.423 108.800 0.075 0.000 2.728 339 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.294 339 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.294 339 G C -0.829 174.141 174.900 0.118 0.000 1.342 339 G CA -0.425 44.741 45.100 0.111 0.000 0.866 339 G HN 0.519 nan 8.290 nan 0.000 0.534 340 H N 1.036 120.140 119.070 0.057 0.000 2.690 340 H HA 0.478 5.033 4.556 -0.002 0.000 0.289 340 H C 1.533 176.834 175.328 -0.045 0.000 1.089 340 H CA -0.994 55.018 56.048 -0.059 0.000 1.299 340 H CB 0.284 29.935 29.762 -0.185 0.000 1.405 340 H HN 0.395 nan 8.280 nan 0.000 0.463 341 L N 6.819 128.208 121.223 0.275 0.000 2.645 341 L HA -0.034 4.305 4.340 -0.002 0.000 0.235 341 L C 1.357 178.266 176.870 0.064 0.000 1.150 341 L CA 0.241 55.163 54.840 0.138 0.000 0.911 341 L CB -0.613 41.507 42.059 0.101 0.000 1.077 341 L HN 0.697 nan 8.230 nan 0.000 0.438 342 L N -0.545 120.662 121.223 -0.026 0.000 5.352 342 L HA -0.371 3.968 4.340 -0.002 0.000 0.053 342 L C 1.939 178.793 176.870 -0.026 0.000 2.872 342 L CA 1.292 55.999 54.840 -0.222 0.000 1.575 342 L CB -1.987 39.910 42.059 -0.270 0.000 2.871 342 L HN 0.295 nan 8.230 nan 0.000 0.934 343 G N -1.080 107.696 108.800 -0.040 0.000 2.501 343 G HA2 0.048 4.007 3.960 -0.002 0.000 0.220 343 G HA3 0.048 4.007 3.960 -0.002 0.000 0.220 343 G C 1.259 176.172 174.900 0.020 0.000 1.114 343 G CA 1.304 46.400 45.100 -0.006 0.000 0.757 343 G HN 0.872 nan 8.290 nan 0.000 0.559 344 A N 0.280 123.119 122.820 0.032 0.000 2.195 344 A HA 0.648 4.967 4.320 -0.002 0.000 0.210 344 A C 2.592 180.182 177.584 0.009 0.000 1.165 344 A CA 1.284 53.340 52.037 0.032 0.000 0.806 344 A CB -0.251 18.784 19.000 0.058 0.000 0.847 344 A HN 0.540 nan 8.150 nan 0.000 0.482 345 A N 0.193 123.035 122.820 0.036 0.000 1.884 345 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 345 A C 2.311 179.866 177.584 -0.049 0.000 1.197 345 A CA 2.088 54.134 52.037 0.015 0.000 0.637 345 A CB -1.353 17.683 19.000 0.061 0.000 0.827 345 A HN 0.785 nan 8.150 nan 0.000 0.450 346 G N -1.455 107.322 108.800 -0.039 0.000 2.534 346 G HA2 0.164 4.123 3.960 -0.002 0.000 0.217 346 G HA3 0.164 4.123 3.960 -0.002 0.000 0.217 346 G C 1.541 176.392 174.900 -0.081 0.000 1.128 346 G CA 1.262 46.324 45.100 -0.062 0.000 0.784 346 G HN 0.795 nan 8.290 nan 0.000 0.542 347 A N 0.747 123.518 122.820 -0.083 0.000 1.855 347 A HA 0.120 4.439 4.320 -0.002 0.000 0.213 347 A C 2.679 180.135 177.584 -0.213 0.000 1.195 347 A CA 2.081 54.054 52.037 -0.105 0.000 0.610 347 A CB -0.837 18.126 19.000 -0.062 0.000 0.837 347 A HN 0.767 nan 8.150 nan 0.000 0.444 348 V N -1.633 118.129 119.914 -0.253 0.000 2.427 348 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 348 V C 1.824 177.351 176.094 -0.946 0.000 1.051 348 V CA 2.381 64.383 62.300 -0.495 0.000 1.048 348 V CB -1.187 30.443 31.823 -0.322 0.000 0.666 348 V HN 0.586 nan 8.190 nan 0.000 0.456 349 E N 0.799 120.657 120.200 -0.570 0.000 2.268 349 E HA -0.094 4.255 4.350 -0.002 0.000 0.195 349 E C 2.372 178.822 176.600 -0.250 0.000 0.995 349 E CA 1.228 57.386 56.400 -0.402 0.000 0.836 349 E CB -0.146 29.497 29.700 -0.095 0.000 0.763 349 E HN 0.651 nan 8.360 nan 0.000 0.491 350 S N 0.506 116.068 115.700 -0.230 0.000 2.371 350 S HA -0.053 4.416 4.470 -0.002 0.000 0.224 350 S C 1.932 176.271 174.600 -0.435 0.000 1.029 350 S CA 0.536 58.647 58.200 -0.148 0.000 0.978 350 S CB -0.024 63.171 63.200 -0.008 0.000 0.833 350 S HN 0.208 nan 8.310 nan 0.000 0.466 351 I N 0.613 120.901 120.570 -0.469 0.000 2.179 351 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 351 I C 1.953 177.832 176.117 -0.398 0.000 1.088 351 I CA 1.317 62.322 61.300 -0.491 0.000 1.357 351 I CB -0.501 37.244 38.000 -0.426 0.000 1.051 351 I HN 0.301 nan 8.210 nan 0.000 0.409 352 Y N 0.835 121.003 120.300 -0.221 0.000 2.224 352 Y HA -0.172 4.377 4.550 -0.001 0.000 0.289 352 Y C 2.927 178.740 175.900 -0.144 0.000 1.146 352 Y CA 0.665 58.668 58.100 -0.162 0.000 1.182 352 Y CB -1.460 37.124 38.460 0.206 0.000 0.983 352 Y HN 0.120 nan 8.280 nan 0.000 0.524 353 S N -0.066 115.663 115.700 0.049 0.000 2.423 353 S HA -0.094 4.375 4.470 -0.002 0.000 0.231 353 S C 2.081 176.630 174.600 -0.085 0.000 1.014 353 S CA 1.049 59.312 58.200 0.106 0.000 0.965 353 S CB -0.375 62.900 63.200 0.124 0.000 0.785 353 S HN 0.373 nan 8.310 nan 0.000 0.495 354 I N 1.057 121.391 120.570 -0.394 0.000 2.235 354 I HA -0.083 4.086 4.170 -0.002 0.000 0.241 354 I C 1.930 177.841 176.117 -0.344 0.000 1.085 354 I CA 0.945 61.974 61.300 -0.451 0.000 1.378 354 I CB -0.255 37.342 38.000 -0.673 0.000 1.076 354 I HN 0.206 nan 8.210 nan 0.000 0.415 355 L N 0.639 121.523 121.223 -0.565 0.000 2.191 355 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 355 L C 2.693 179.264 176.870 -0.498 0.000 1.103 355 L CA 1.066 55.431 54.840 -0.793 0.000 0.769 355 L CB -0.688 40.313 42.059 -1.764 0.000 0.908 355 L HN 0.249 nan 8.230 nan 0.000 0.438 356 A N -0.310 122.346 122.820 -0.273 0.000 2.121 356 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 356 A C 2.214 179.858 177.584 0.101 0.000 1.154 356 A CA 1.146 53.273 52.037 0.150 0.000 0.679 356 A CB -0.345 18.797 19.000 0.237 0.000 0.795 356 A HN 0.394 nan 8.150 nan 0.000 0.458 357 L N -1.679 119.560 121.223 0.028 0.000 2.202 357 L HA 0.042 4.381 4.340 -0.002 0.000 0.205 357 L C 2.659 179.544 176.870 0.024 0.000 1.083 357 L CA 0.883 55.746 54.840 0.038 0.000 0.790 357 L CB -0.271 41.803 42.059 0.024 0.000 0.942 357 L HN 0.428 nan 8.230 nan 0.000 0.452 358 R N 0.143 120.643 120.500 -0.000 0.000 2.090 358 R HA -0.137 4.202 4.340 -0.002 0.000 0.228 358 R C 0.834 177.169 176.300 0.059 0.000 1.110 358 R CA 1.662 57.775 56.100 0.022 0.000 0.973 358 R CB 0.106 30.417 30.300 0.018 0.000 0.869 358 R HN 0.251 nan 8.270 nan 0.000 0.440 359 D N 0.267 120.731 120.400 0.107 0.000 2.369 359 D HA 0.015 4.654 4.640 -0.002 0.000 0.211 359 D C -0.077 176.300 176.300 0.128 0.000 1.077 359 D CA 0.129 54.226 54.000 0.162 0.000 0.842 359 D CB 0.509 41.511 40.800 0.337 0.000 0.947 359 D HN 0.081 nan 8.370 nan 0.000 0.509 360 Q N -0.754 119.107 119.800 0.102 0.000 2.435 360 Q HA -0.202 4.137 4.340 -0.002 0.000 0.286 360 Q C -0.421 175.617 176.000 0.063 0.000 1.229 360 Q CA 0.938 56.785 55.803 0.072 0.000 0.884 360 Q CB -2.084 26.682 28.738 0.047 0.000 1.245 360 Q HN 0.376 nan 8.270 nan 0.000 0.488 361 A N -0.628 122.256 122.820 0.106 0.000 2.393 361 A HA 0.711 5.030 4.320 -0.002 0.000 0.306 361 A C -0.393 177.196 177.584 0.008 0.000 1.050 361 A CA -0.516 51.543 52.037 0.036 0.000 0.724 361 A CB 1.988 20.995 19.000 0.011 0.000 1.248 361 A HN 0.044 nan 8.150 nan 0.000 0.424 362 V N 4.716 124.532 119.914 -0.164 0.000 2.357 362 V HA 0.425 4.544 4.120 -0.002 0.000 0.284 362 V C -2.158 173.749 176.094 -0.312 0.000 1.018 362 V CA -1.613 60.456 62.300 -0.386 0.000 0.841 362 V CB 1.539 33.063 31.823 -0.499 0.000 0.991 362 V HN 0.844 nan 8.190 nan 0.000 0.437 363 P HA 0.232 nan 4.420 nan 0.000 0.269 363 P C -2.694 174.537 177.300 -0.115 0.000 1.209 363 P CA -1.204 61.751 63.100 -0.241 0.000 0.776 363 P CB 0.412 31.983 31.700 -0.215 0.000 0.876 364 P HA 0.171 nan 4.420 nan 0.000 0.278 364 P C -0.567 176.754 177.300 0.035 0.000 1.266 364 P CA -0.211 62.878 63.100 -0.017 0.000 0.807 364 P CB 0.452 32.138 31.700 -0.024 0.000 1.094 365 T N 1.638 116.234 114.554 0.070 0.000 2.832 365 T HA 0.425 4.774 4.350 -0.002 0.000 0.313 365 T C 0.605 175.312 174.700 0.011 0.000 1.035 365 T CA -0.382 61.776 62.100 0.097 0.000 0.950 365 T CB -0.752 68.254 68.868 0.230 0.000 0.984 365 T HN 0.279 nan 8.240 nan 0.000 0.486 366 I N 0.681 121.259 120.570 0.014 0.000 2.945 366 I HA 0.402 4.571 4.170 -0.002 0.000 0.292 366 I C 0.437 176.569 176.117 0.026 0.000 1.093 366 I CA -0.499 60.820 61.300 0.033 0.000 1.336 366 I CB 0.396 38.420 38.000 0.039 0.000 1.435 366 I HN 0.437 nan 8.210 nan 0.000 0.593 367 N N 0.673 119.430 118.700 0.096 0.000 2.909 367 N HA -0.178 4.561 4.740 -0.002 0.000 0.242 367 N C -0.190 175.355 175.510 0.059 0.000 0.975 367 N CA 0.833 53.936 53.050 0.087 0.000 0.921 367 N CB -1.245 37.260 38.487 0.030 0.000 1.112 367 N HN 0.656 nan 8.380 nan 0.000 0.581 368 L N 2.198 123.381 121.223 -0.067 0.000 2.423 368 L HA 0.208 4.547 4.340 -0.002 0.000 0.249 368 L C 0.852 177.718 176.870 -0.008 0.000 1.276 368 L CA 0.429 55.212 54.840 -0.094 0.000 1.199 368 L CB -0.021 41.949 42.059 -0.149 0.000 1.407 368 L HN -0.007 nan 8.230 nan 0.000 0.410 369 D N 0.961 121.451 120.400 0.149 0.000 2.194 369 D HA 0.025 4.664 4.640 -0.002 0.000 0.204 369 D C 0.017 176.398 176.300 0.135 0.000 0.964 369 D CA 0.965 55.090 54.000 0.209 0.000 0.846 369 D CB 0.343 41.227 40.800 0.140 0.000 0.962 369 D HN 0.438 nan 8.370 nan 0.000 0.490 370 N N 1.105 119.861 118.700 0.092 0.000 2.685 370 N HA 0.210 4.949 4.740 -0.002 0.000 0.252 370 N C -2.817 172.738 175.510 0.075 0.000 1.261 370 N CA -0.880 52.216 53.050 0.077 0.000 0.768 370 N CB 2.466 40.989 38.487 0.061 0.000 1.304 370 N HN -0.090 nan 8.380 nan 0.000 0.536 371 P HA -0.008 nan 4.420 nan 0.000 0.270 371 P C 0.063 177.425 177.300 0.103 0.000 1.221 371 P CA 0.211 63.376 63.100 0.108 0.000 0.788 371 P CB 0.795 32.577 31.700 0.136 0.000 0.904 372 D N 0.778 121.252 120.400 0.123 0.000 2.363 372 D HA -0.011 4.628 4.640 -0.002 0.000 0.240 372 D C 1.451 177.811 176.300 0.100 0.000 1.236 372 D CA 0.026 54.092 54.000 0.110 0.000 0.927 372 D CB 0.370 41.252 40.800 0.138 0.000 1.150 372 D HN 0.325 nan 8.370 nan 0.000 0.458 373 E N 0.689 120.937 120.200 0.080 0.000 1.993 373 E HA -0.074 4.275 4.350 -0.002 0.000 0.198 373 E C 1.834 178.472 176.600 0.063 0.000 0.999 373 E CA 0.987 57.426 56.400 0.065 0.000 0.850 373 E CB -0.921 28.809 29.700 0.050 0.000 0.796 373 E HN 0.598 nan 8.360 nan 0.000 0.482 374 G N 0.845 109.681 108.800 0.059 0.000 3.024 374 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.202 374 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.202 374 G C 0.238 175.169 174.900 0.052 0.000 1.195 374 G CA 0.017 45.147 45.100 0.049 0.000 0.924 374 G HN 0.141 nan 8.290 nan 0.000 0.500 375 C N 0.336 119.679 119.300 0.072 0.000 2.555 375 C HA 0.257 4.716 4.460 -0.002 0.000 0.385 375 C C 1.423 176.411 174.990 -0.002 0.000 1.296 375 C CA -0.153 58.910 59.018 0.074 0.000 1.757 375 C CB 0.384 28.233 27.740 0.182 0.000 2.445 375 C HN 0.726 nan 8.230 nan 0.000 0.571 376 D N 2.182 122.543 120.400 -0.064 0.000 2.441 376 D HA 0.119 4.758 4.640 -0.002 0.000 0.210 376 D C 0.316 176.495 176.300 -0.202 0.000 1.102 376 D CA 0.026 53.968 54.000 -0.096 0.000 0.840 376 D CB 0.146 40.907 40.800 -0.064 0.000 0.990 376 D HN 0.567 nan 8.370 nan 0.000 0.505 377 L N 0.831 121.843 121.223 -0.353 0.000 2.452 377 L HA 0.258 4.597 4.340 -0.002 0.000 0.267 377 L C 0.130 176.536 176.870 -0.774 0.000 1.188 377 L CA -0.466 53.981 54.840 -0.655 0.000 0.821 377 L CB 0.555 42.002 42.059 -1.019 0.000 1.102 377 L HN 0.015 nan 8.230 nan 0.000 0.470 378 D N 1.099 121.109 120.400 -0.649 0.000 2.456 378 D HA 0.181 4.820 4.640 -0.002 0.000 0.219 378 D C -0.054 175.949 176.300 -0.495 0.000 1.126 378 D CA -0.229 53.505 54.000 -0.443 0.000 0.890 378 D CB 0.414 41.065 40.800 -0.248 0.000 1.025 378 D HN 0.201 nan 8.370 nan 0.000 0.511 379 F N 2.543 122.364 119.950 -0.215 0.000 2.663 379 F HA 0.094 4.620 4.527 -0.002 0.000 0.299 379 F C 1.147 176.894 175.800 -0.087 0.000 1.143 379 F CA -0.496 57.358 58.000 -0.243 0.000 1.387 379 F CB -0.280 38.517 39.000 -0.338 0.000 1.019 379 F HN 0.148 nan 8.300 nan 0.000 0.523 380 V N 0.899 120.837 119.914 0.040 0.000 5.482 380 V HA -0.240 3.879 4.120 -0.002 0.000 0.262 380 V C -2.114 173.994 176.094 0.024 0.000 0.664 380 V CA -0.582 61.733 62.300 0.025 0.000 0.609 380 V CB -2.014 29.820 31.823 0.019 0.000 0.306 380 V HN 0.144 nan 8.190 nan 0.000 0.731 381 P HA 0.068 nan 4.420 nan 0.000 0.265 381 P C 1.118 178.356 177.300 -0.103 0.000 1.193 381 P CA 0.906 63.911 63.100 -0.157 0.000 0.765 381 P CB 0.554 32.135 31.700 -0.198 0.000 0.823 382 H N -1.062 118.028 119.070 0.034 0.000 5.008 382 H HA -0.175 4.380 4.556 -0.001 0.000 0.066 382 H C 0.154 175.470 175.328 -0.019 0.000 0.566 382 H CA 2.005 58.056 56.048 0.005 0.000 1.018 382 H CB -1.279 28.485 29.762 0.004 0.000 0.468 382 H HN 0.556 nan 8.280 nan 0.000 0.767 383 E N 1.287 121.545 120.200 0.096 0.000 2.238 383 E HA 0.739 5.088 4.350 -0.002 0.000 0.267 383 E C 0.120 176.701 176.600 -0.031 0.000 0.887 383 E CA -0.118 56.292 56.400 0.017 0.000 0.769 383 E CB 2.245 31.953 29.700 0.014 0.000 1.187 383 E HN 0.455 nan 8.360 nan 0.000 0.416 384 A N 2.212 124.986 122.820 -0.077 0.000 2.466 384 A HA 0.301 4.620 4.320 -0.002 0.000 0.238 384 A C 0.296 177.824 177.584 -0.093 0.000 1.074 384 A CA 0.047 52.013 52.037 -0.119 0.000 0.774 384 A CB 0.179 19.070 19.000 -0.182 0.000 1.015 384 A HN 0.498 nan 8.150 nan 0.000 0.498 385 R N 0.301 120.739 120.500 -0.105 0.000 2.494 385 R HA 0.453 4.792 4.340 -0.002 0.000 0.305 385 R C -0.561 175.696 176.300 -0.072 0.000 0.959 385 R CA -0.478 55.576 56.100 -0.077 0.000 0.864 385 R CB 1.165 31.423 30.300 -0.070 0.000 1.159 385 R HN 0.776 nan 8.270 nan 0.000 0.446 386 Q N 2.583 122.354 119.800 -0.048 0.000 2.299 386 Q HA 0.448 4.787 4.340 -0.002 0.000 0.246 386 Q C -1.007 174.981 176.000 -0.021 0.000 0.935 386 Q CA -0.328 55.457 55.803 -0.030 0.000 0.887 386 Q CB 1.538 30.264 28.738 -0.021 0.000 1.223 386 Q HN 0.471 nan 8.270 nan 0.000 0.439 387 V N -0.491 119.419 119.914 -0.007 0.000 3.141 387 V HA 0.805 4.924 4.120 -0.002 0.000 0.312 387 V C -0.123 175.980 176.094 0.014 0.000 1.157 387 V CA -0.131 62.171 62.300 0.004 0.000 1.041 387 V CB 1.638 33.468 31.823 0.011 0.000 1.071 387 V HN 0.745 nan 8.190 nan 0.000 0.441 388 S N 0.878 116.590 115.700 0.019 0.000 3.200 388 S HA 0.373 4.842 4.470 -0.002 0.000 0.209 388 S C 1.357 175.972 174.600 0.025 0.000 0.869 388 S CA 0.682 58.894 58.200 0.020 0.000 0.820 388 S CB 0.100 63.310 63.200 0.015 0.000 0.834 388 S HN 1.567 nan 8.310 nan 0.000 0.622 389 G N 1.809 110.627 108.800 0.030 0.000 3.814 389 G HA2 0.329 4.288 3.960 -0.002 0.000 0.293 389 G HA3 0.329 4.288 3.960 -0.002 0.000 0.293 389 G C -0.055 174.871 174.900 0.044 0.000 1.243 389 G CA -0.375 44.745 45.100 0.032 0.000 1.053 389 G HN 0.448 nan 8.290 nan 0.000 0.562 390 M N 0.727 120.358 119.600 0.050 0.000 2.251 390 M HA 0.197 4.676 4.480 -0.002 0.000 0.346 390 M C 0.853 177.175 176.300 0.038 0.000 1.499 390 M CA 0.289 55.634 55.300 0.074 0.000 1.128 390 M CB 0.681 33.336 32.600 0.092 0.000 1.809 390 M HN 0.141 nan 8.290 nan 0.000 0.464 391 E N 3.931 124.144 120.200 0.021 0.000 2.447 391 E HA 0.083 4.432 4.350 -0.002 0.000 0.204 391 E C -1.111 175.245 176.600 -0.407 0.000 0.977 391 E CA 0.323 56.603 56.400 -0.200 0.000 0.950 391 E CB 0.710 30.233 29.700 -0.296 0.000 0.975 391 E HN 0.675 nan 8.360 nan 0.000 0.496 392 Y N -0.307 120.052 120.300 0.099 0.000 2.492 392 Y HA 0.252 4.801 4.550 -0.002 0.000 0.346 392 Y C 0.139 176.128 175.900 0.148 0.000 0.997 392 Y CA -1.036 57.133 58.100 0.115 0.000 1.025 392 Y CB 1.953 40.467 38.460 0.090 0.000 1.263 392 Y HN -0.232 nan 8.280 nan 0.000 0.454 393 T N 0.452 115.204 114.554 0.330 0.000 2.916 393 T HA 0.788 5.137 4.350 -0.002 0.000 0.292 393 T C -1.504 173.331 174.700 0.225 0.000 1.055 393 T CA -0.860 61.404 62.100 0.273 0.000 1.009 393 T CB 1.985 71.035 68.868 0.304 0.000 1.118 393 T HN 0.687 nan 8.240 nan 0.000 0.497 394 L N 1.239 122.530 121.223 0.114 0.000 2.385 394 L HA 0.753 5.092 4.340 -0.002 0.000 0.273 394 L C -1.082 175.804 176.870 0.027 0.000 0.990 394 L CA -0.753 54.140 54.840 0.088 0.000 0.821 394 L CB 1.575 43.701 42.059 0.111 0.000 1.279 394 L HN 1.099 nan 8.230 nan 0.000 0.412 395 C N 4.922 124.264 119.300 0.069 0.000 2.345 395 C HA 0.612 5.071 4.460 -0.002 0.000 0.323 395 C C -0.444 174.547 174.990 0.001 0.000 1.276 395 C CA -0.621 58.419 59.018 0.037 0.000 1.543 395 C CB 0.581 28.389 27.740 0.113 0.000 2.211 395 C HN 0.844 nan 8.230 nan 0.000 0.493 396 N N 2.704 121.366 118.700 -0.065 0.000 2.456 396 N HA 0.642 5.381 4.740 -0.002 0.000 0.296 396 N C -0.985 174.293 175.510 -0.388 0.000 1.102 396 N CA -0.026 52.897 53.050 -0.211 0.000 0.924 396 N CB 1.958 40.280 38.487 -0.276 0.000 1.186 396 N HN 0.723 nan 8.380 nan 0.000 0.492 397 S N 0.765 116.105 115.700 -0.601 0.000 2.566 397 S HA 0.669 5.138 4.470 -0.002 0.000 0.273 397 S C -1.657 172.465 174.600 -0.797 0.000 1.157 397 S CA -0.535 57.289 58.200 -0.627 0.000 0.938 397 S CB 0.454 63.498 63.200 -0.260 0.000 1.087 397 S HN 0.305 nan 8.310 nan 0.000 0.474 398 F N 0.776 120.206 119.950 -0.867 0.000 2.588 398 F HA 0.910 5.436 4.527 -0.002 0.000 0.314 398 F C 0.713 176.278 175.800 -0.392 0.000 1.069 398 F CA -0.948 56.738 58.000 -0.523 0.000 0.931 398 F CB 1.827 40.579 39.000 -0.412 0.000 1.260 398 F HN 0.684 nan 8.300 nan 0.000 0.465 399 G N 0.037 108.887 108.800 0.084 0.000 2.708 399 G HA2 0.569 4.528 3.960 -0.002 0.000 0.289 399 G HA3 0.569 4.528 3.960 -0.002 0.000 0.289 399 G C -1.648 173.424 174.900 0.286 0.000 1.416 399 G CA -0.778 44.382 45.100 0.100 0.000 0.829 399 G HN 0.208 nan 8.290 nan 0.000 0.480 400 F N 0.594 120.610 119.950 0.111 0.000 2.628 400 F HA 0.364 4.890 4.527 -0.002 0.000 0.362 400 F C 1.753 177.603 175.800 0.084 0.000 1.148 400 F CA 1.205 59.269 58.000 0.107 0.000 1.352 400 F CB 0.647 39.706 39.000 0.098 0.000 1.081 400 F HN 1.263 nan 8.300 nan 0.000 0.605 401 G N 0.947 109.883 108.800 0.226 0.000 2.157 401 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.248 401 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.248 401 G C 0.944 175.921 174.900 0.129 0.000 0.979 401 G CA 0.405 45.583 45.100 0.129 0.000 0.650 401 G HN 1.894 nan 8.290 nan 0.000 0.529 402 G N -1.028 107.872 108.800 0.167 0.000 2.283 402 G HA2 0.011 3.970 3.960 -0.002 0.000 0.280 402 G HA3 0.011 3.970 3.960 -0.002 0.000 0.280 402 G C 0.403 175.377 174.900 0.123 0.000 1.029 402 G CA 1.430 46.617 45.100 0.144 0.000 0.840 402 G HN 1.877 nan 8.290 nan 0.000 0.505 403 T N 0.633 115.281 114.554 0.157 0.000 2.771 403 T HA 0.550 4.899 4.350 -0.002 0.000 0.291 403 T C 0.125 174.940 174.700 0.192 0.000 0.954 403 T CA -0.510 61.702 62.100 0.187 0.000 1.045 403 T CB 0.245 69.254 68.868 0.235 0.000 0.917 403 T HN 0.370 nan 8.240 nan 0.000 0.484 404 N N 2.703 121.524 118.700 0.201 0.000 2.265 404 N HA 0.700 5.439 4.740 -0.002 0.000 0.300 404 N C -0.533 175.089 175.510 0.187 0.000 1.148 404 N CA -0.712 52.474 53.050 0.226 0.000 0.772 404 N CB 2.282 40.877 38.487 0.181 0.000 1.434 404 N HN 0.773 nan 8.380 nan 0.000 0.481 405 G N -0.687 108.181 108.800 0.112 0.000 2.696 405 G HA2 0.590 4.549 3.960 -0.002 0.000 0.295 405 G HA3 0.590 4.549 3.960 -0.002 0.000 0.295 405 G C -1.475 173.491 174.900 0.110 0.000 1.398 405 G CA -0.314 44.844 45.100 0.097 0.000 0.920 405 G HN 0.361 nan 8.290 nan 0.000 0.492 406 S N -0.280 115.506 115.700 0.143 0.000 2.548 406 S HA 0.679 5.148 4.470 -0.002 0.000 0.276 406 S C -0.766 173.924 174.600 0.151 0.000 1.129 406 S CA -0.487 57.781 58.200 0.113 0.000 0.931 406 S CB 1.530 64.787 63.200 0.095 0.000 1.068 406 S HN 0.546 nan 8.310 nan 0.000 0.480 407 L N 2.796 124.057 121.223 0.065 0.000 2.354 407 L HA 0.674 5.013 4.340 -0.002 0.000 0.269 407 L C -1.131 175.633 176.870 -0.177 0.000 1.005 407 L CA -0.740 54.055 54.840 -0.076 0.000 0.819 407 L CB 1.687 43.641 42.059 -0.175 0.000 1.311 407 L HN 0.547 nan 8.230 nan 0.000 0.423 408 I N 1.797 122.171 120.570 -0.326 0.000 2.447 408 I HA 0.370 4.539 4.170 -0.002 0.000 0.287 408 I C -1.079 174.806 176.117 -0.386 0.000 1.023 408 I CA -0.203 60.978 61.300 -0.198 0.000 1.083 408 I CB 1.641 39.618 38.000 -0.038 0.000 1.245 408 I HN 0.262 nan 8.210 nan 0.000 0.434 409 F N 5.743 125.755 119.950 0.104 0.000 2.450 409 F HA 0.550 5.076 4.527 -0.001 0.000 0.332 409 F C 0.209 176.060 175.800 0.084 0.000 1.093 409 F CA -0.659 57.382 58.000 0.067 0.000 1.003 409 F CB 1.546 40.560 39.000 0.024 0.000 1.151 409 F HN 0.226 nan 8.300 nan 0.000 0.474 410 K N 3.139 123.645 120.400 0.177 0.000 2.397 410 K HA 0.277 4.596 4.320 -0.002 0.000 0.253 410 K C -0.785 175.760 176.600 -0.091 0.000 0.932 410 K CA -0.855 55.383 56.287 -0.081 0.000 0.795 410 K CB 1.766 34.187 32.500 -0.130 0.000 1.159 410 K HN 0.701 nan 8.250 nan 0.000 0.424 411 K N 4.273 124.572 120.400 -0.169 0.000 2.484 411 K HA 0.005 4.324 4.320 -0.002 0.000 0.280 411 K C -0.165 176.375 176.600 -0.101 0.000 1.013 411 K CA 0.198 56.425 56.287 -0.101 0.000 1.029 411 K CB -0.017 32.425 32.500 -0.098 0.000 0.902 411 K HN 0.607 nan 8.250 nan 0.000 0.481 412 I N 0.000 120.533 120.570 -0.061 0.000 2.984 412 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 412 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 412 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 412 I HN 0.000 nan 8.210 nan 0.000 0.494