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 3ad8_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLLPEHPEF LWNNPEPKKS YDVVIVGGGG HGLATAYYLA KNHGITNVAV DATA SEQUENCE LEKGWLAGGN MARNTTIIRS NYLWDESAGI YEKSLKLWEE LPEELEYDFL DATA SEQUENCE FSQRGVLNLA HTLGDVRESI RRVEANKFNG VDAEWLTPEQ VKEVCPIINT DATA SEQUENCE GDNIRYPVMG ATYQPRAGIA KHDHVAWAFA RKANEMGVDI IQNCEVTGFL DATA SEQUENCE KDGEKVTGVK TTRGTILAGK VALAGAGHSS VLAELAGFEL PIQSHPLQAL DATA SEQUENCE VSELFEPVHP TVVMSNHIHV YVSQAHKGEL VMGAGIDSYN GYGQRGAFHV DATA SEQUENCE IEEQMAAAVE LFPIFARAHV LRTWGGIVDT TMDASPIISK TPIQNLYVNC DATA SEQUENCE GWGTGGFKGT PGAGYTLAHT IAHDEPHKLN APFALERFET GHLIDEHGAA DATA SEQUENCE AVAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 D N 0.039 120.404 120.400 -0.057 0.000 2.482 2 D HA 0.701 5.340 4.640 -0.001 0.000 0.223 2 D C 0.447 176.722 176.300 -0.041 0.000 1.262 2 D CA 0.029 53.995 54.000 -0.056 0.000 1.125 2 D CB 1.202 41.955 40.800 -0.079 0.000 1.196 2 D HN 0.457 nan 8.370 nan 0.000 0.594 3 L N -0.252 120.945 121.223 -0.044 0.000 3.857 3 L HA 0.229 4.568 4.340 -0.001 0.000 0.369 3 L C -0.100 176.747 176.870 -0.039 0.000 1.105 3 L CA -0.020 54.800 54.840 -0.034 0.000 1.360 3 L CB 0.961 43.007 42.059 -0.023 0.000 1.813 3 L HN 0.157 nan 8.230 nan 0.000 0.630 4 L N 0.854 122.046 121.223 -0.051 0.000 2.468 4 L HA 0.396 4.736 4.340 -0.001 0.000 0.254 4 L C -1.978 174.835 176.870 -0.096 0.000 1.171 4 L CA -1.692 53.111 54.840 -0.062 0.000 0.809 4 L CB -0.356 41.669 42.059 -0.057 0.000 1.155 4 L HN -0.172 nan 8.230 nan 0.000 0.473 5 P HA 0.165 nan 4.420 nan 0.000 0.278 5 P C -0.634 176.478 177.300 -0.313 0.000 1.238 5 P CA -0.359 62.624 63.100 -0.194 0.000 0.794 5 P CB 1.228 32.802 31.700 -0.211 0.000 0.955 6 E N 0.141 120.211 120.200 -0.216 0.000 2.251 6 E HA 0.011 4.361 4.350 -0.001 0.000 0.194 6 E C 0.119 176.473 176.600 -0.410 0.000 0.964 6 E CA 0.538 56.785 56.400 -0.256 0.000 0.868 6 E CB 0.113 29.728 29.700 -0.141 0.000 0.828 6 E HN 0.564 nan 8.360 nan 0.000 0.481 7 H N 1.267 120.316 119.070 -0.035 0.000 2.541 7 H HA 0.284 4.839 4.556 -0.001 0.000 0.246 7 H C -2.343 172.951 175.328 -0.057 0.000 1.341 7 H CA -1.836 54.250 56.048 0.063 0.000 1.469 7 H CB 0.704 30.538 29.762 0.122 0.000 1.472 7 H HN 0.058 nan 8.280 nan 0.000 0.503 8 P HA 0.009 nan 4.420 nan 0.000 0.269 8 P C 1.096 178.387 177.300 -0.015 0.000 1.209 8 P CA -0.000 63.057 63.100 -0.072 0.000 0.776 8 P CB 1.582 33.220 31.700 -0.103 0.000 0.876 9 E N 0.414 120.622 120.200 0.014 0.000 2.347 9 E HA -0.021 4.329 4.350 -0.001 0.000 0.196 9 E C -0.331 176.312 176.600 0.071 0.000 1.008 9 E CA 0.302 56.718 56.400 0.025 0.000 0.852 9 E CB 0.055 29.775 29.700 0.034 0.000 0.783 9 E HN 0.375 nan 8.360 nan 0.000 0.505 10 F N -0.258 119.638 119.950 -0.091 0.000 2.561 10 F HA 0.288 4.815 4.527 -0.001 0.000 0.313 10 F C -0.284 175.444 175.800 -0.119 0.000 1.126 10 F CA -0.752 57.179 58.000 -0.115 0.000 0.918 10 F CB 1.096 40.059 39.000 -0.061 0.000 1.199 10 F HN -0.255 nan 8.300 nan 0.000 0.444 11 L N 3.085 123.650 121.223 -1.097 0.000 2.541 11 L HA 0.344 4.684 4.340 -0.001 0.000 0.187 11 L C -1.013 175.330 176.870 -0.878 0.000 1.098 11 L CA 0.087 54.410 54.840 -0.861 0.000 0.846 11 L CB 0.389 41.770 42.059 -1.130 0.000 1.151 11 L HN 0.708 nan 8.230 nan 0.000 0.492 12 W N -1.708 118.971 121.300 -1.035 0.000 3.059 12 W HA 0.433 5.092 4.660 -0.001 0.000 0.329 12 W C -1.414 174.926 176.519 -0.298 0.000 1.246 12 W CA -1.161 55.868 57.345 -0.528 0.000 1.190 12 W CB 0.017 29.354 29.460 -0.205 0.000 1.423 12 W HN -0.286 nan 8.180 nan 0.000 0.571 13 N N 1.067 119.980 118.700 0.356 0.000 2.476 13 N HA 0.286 5.026 4.740 -0.001 0.000 0.275 13 N C -1.013 174.696 175.510 0.332 0.000 1.190 13 N CA -0.516 52.742 53.050 0.348 0.000 0.977 13 N CB 1.017 39.695 38.487 0.318 0.000 1.200 13 N HN 0.573 nan 8.380 nan 0.000 0.515 14 N N 0.902 119.747 118.700 0.242 0.000 3.114 14 N HA 0.245 4.984 4.740 -0.001 0.000 0.289 14 N C -2.336 173.246 175.510 0.121 0.000 1.519 14 N CA -0.857 52.302 53.050 0.182 0.000 1.026 14 N CB 0.772 39.364 38.487 0.175 0.000 1.306 14 N HN 0.379 nan 8.380 nan 0.000 0.495 15 P HA 0.194 nan 4.420 nan 0.000 0.279 15 P C -0.286 177.061 177.300 0.078 0.000 1.252 15 P CA -0.325 62.833 63.100 0.096 0.000 0.811 15 P CB 1.120 32.886 31.700 0.110 0.000 1.035 16 E N 1.989 122.232 120.200 0.072 0.000 2.413 16 E HA 0.113 4.462 4.350 -0.001 0.000 0.263 16 E C -1.812 174.843 176.600 0.091 0.000 1.015 16 E CA -1.160 55.279 56.400 0.065 0.000 0.916 16 E CB -0.414 29.317 29.700 0.051 0.000 0.947 16 E HN 0.395 nan 8.360 nan 0.000 0.440 17 P HA 0.092 nan 4.420 nan 0.000 0.271 17 P C -0.315 177.074 177.300 0.149 0.000 1.216 17 P CA -0.001 63.200 63.100 0.169 0.000 0.776 17 P CB 0.840 32.620 31.700 0.132 0.000 0.881 18 K N 1.404 121.908 120.400 0.174 0.000 2.140 18 K HA 0.102 4.421 4.320 -0.001 0.000 0.237 18 K C 1.497 178.053 176.600 -0.074 0.000 1.045 18 K CA -0.502 55.747 56.287 -0.064 0.000 0.896 18 K CB 0.452 32.754 32.500 -0.330 0.000 1.122 18 K HN 0.353 nan 8.250 nan 0.000 0.503 19 K N 0.287 120.613 120.400 -0.123 0.000 2.228 19 K HA -0.057 4.262 4.320 -0.001 0.000 0.202 19 K C -0.196 176.361 176.600 -0.071 0.000 1.051 19 K CA 0.874 57.122 56.287 -0.066 0.000 0.960 19 K CB 0.262 32.726 32.500 -0.061 0.000 0.743 19 K HN 0.596 nan 8.250 nan 0.000 0.458 20 S N -1.824 113.754 115.700 -0.204 0.000 2.587 20 S HA 0.474 4.943 4.470 -0.001 0.000 0.269 20 S C -1.446 172.908 174.600 -0.410 0.000 1.154 20 S CA -1.073 57.042 58.200 -0.141 0.000 0.824 20 S CB 0.913 64.064 63.200 -0.082 0.000 1.118 20 S HN 0.111 nan 8.310 nan 0.000 0.462 21 Y N -0.033 120.275 120.300 0.012 0.000 2.571 21 Y HA 0.405 4.954 4.550 -0.001 0.000 0.341 21 Y C 0.393 176.303 175.900 0.017 0.000 1.076 21 Y CA -0.936 57.172 58.100 0.014 0.000 1.029 21 Y CB 1.417 39.885 38.460 0.015 0.000 1.308 21 Y HN 0.646 nan 8.280 nan 0.000 0.461 22 D N 0.486 120.978 120.400 0.153 0.000 2.144 22 D HA -0.016 4.624 4.640 -0.001 0.000 0.199 22 D C -0.204 176.164 176.300 0.114 0.000 0.984 22 D CA 1.563 55.624 54.000 0.102 0.000 0.834 22 D CB 0.276 41.115 40.800 0.065 0.000 0.955 22 D HN 0.101 nan 8.370 nan 0.000 0.465 23 V N 0.842 120.834 119.914 0.130 0.000 2.577 23 V HA 0.307 4.427 4.120 -0.001 0.000 0.303 23 V C -0.278 175.855 176.094 0.065 0.000 1.042 23 V CA -0.845 61.511 62.300 0.093 0.000 0.872 23 V CB 2.805 34.659 31.823 0.052 0.000 0.998 23 V HN -0.306 nan 8.190 nan 0.000 0.423 24 V N 6.169 126.123 119.914 0.066 0.000 2.384 24 V HA 0.510 4.629 4.120 -0.001 0.000 0.287 24 V C -0.209 175.898 176.094 0.022 0.000 1.020 24 V CA -0.327 61.973 62.300 -0.001 0.000 0.850 24 V CB 1.729 33.566 31.823 0.024 0.000 0.987 24 V HN 0.709 nan 8.190 nan 0.000 0.436 25 I N 5.521 126.075 120.570 -0.027 0.000 2.321 25 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 25 I C -0.172 175.938 176.117 -0.010 0.000 0.998 25 I CA -0.570 60.733 61.300 0.004 0.000 1.227 25 I CB 1.871 39.858 38.000 -0.022 0.000 1.368 25 I HN 0.408 nan 8.210 nan 0.000 0.466 26 V N 7.135 127.071 119.914 0.038 0.000 2.333 26 V HA 0.893 5.012 4.120 -0.001 0.000 0.274 26 V C 0.077 176.176 176.094 0.007 0.000 1.028 26 V CA 0.191 62.500 62.300 0.014 0.000 0.851 26 V CB 0.442 32.279 31.823 0.023 0.000 1.000 26 V HN 0.992 nan 8.190 nan 0.000 0.456 27 G N 4.091 112.864 108.800 -0.046 0.000 3.400 27 G HA2 0.217 4.176 3.960 -0.001 0.000 0.679 27 G HA3 0.217 4.176 3.960 -0.001 0.000 0.679 27 G C 0.020 174.861 174.900 -0.098 0.000 1.239 27 G CA -0.406 44.654 45.100 -0.068 0.000 1.049 27 G HN 1.584 nan 8.290 nan 0.000 0.539 28 G N 0.733 109.451 108.800 -0.138 0.000 3.949 28 G HA2 0.663 4.622 3.960 -0.001 0.000 0.295 28 G HA3 0.663 4.622 3.960 -0.001 0.000 0.295 28 G C 0.868 175.668 174.900 -0.167 0.000 1.286 28 G CA 0.875 45.879 45.100 -0.160 0.000 1.171 28 G HN 1.196 nan 8.290 nan 0.000 0.586 29 G N -0.268 108.443 108.800 -0.148 0.000 2.510 29 G HA2 0.429 4.388 3.960 -0.001 0.000 0.280 29 G HA3 0.429 4.388 3.960 -0.001 0.000 0.280 29 G C 1.321 176.146 174.900 -0.126 0.000 1.386 29 G CA 0.118 45.128 45.100 -0.151 0.000 1.047 29 G HN 0.273 nan 8.290 nan 0.000 0.527 30 G N -1.541 107.199 108.800 -0.101 0.000 2.440 30 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.218 30 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.218 30 G C 1.422 176.232 174.900 -0.149 0.000 1.154 30 G CA 1.216 46.256 45.100 -0.100 0.000 0.767 30 G HN 0.712 nan 8.290 nan 0.000 0.552 31 H N 0.113 119.008 119.070 -0.292 0.000 2.326 31 H HA -0.030 4.525 4.556 -0.001 0.000 0.301 31 H C 2.990 178.184 175.328 -0.223 0.000 1.081 31 H CA 0.363 56.230 56.048 -0.301 0.000 1.334 31 H CB -0.110 29.495 29.762 -0.261 0.000 1.385 31 H HN 0.411 nan 8.280 nan 0.000 0.504 32 G N 1.302 110.081 108.800 -0.034 0.000 2.491 32 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 32 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 32 G C 1.742 176.574 174.900 -0.113 0.000 1.180 32 G CA 0.871 45.933 45.100 -0.064 0.000 0.774 32 G HN 0.180 nan 8.290 nan 0.000 0.562 33 L N 0.736 121.863 121.223 -0.159 0.000 2.017 33 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 33 L C 3.450 180.158 176.870 -0.271 0.000 1.073 33 L CA 1.070 55.812 54.840 -0.163 0.000 0.745 33 L CB -0.511 41.475 42.059 -0.122 0.000 0.894 33 L HN 0.303 nan 8.230 nan 0.000 0.432 34 A N -0.380 122.057 122.820 -0.638 0.000 1.940 34 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 34 A C 2.377 179.864 177.584 -0.162 0.000 1.176 34 A CA 2.462 53.970 52.037 -0.882 0.000 0.631 34 A CB -0.979 17.353 19.000 -1.113 0.000 0.814 34 A HN 0.413 nan 8.150 nan 0.000 0.446 35 T N 0.211 114.700 114.554 -0.108 0.000 2.708 35 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 35 T C 2.240 176.964 174.700 0.040 0.000 1.037 35 T CA 1.610 63.716 62.100 0.009 0.000 1.146 35 T CB -0.477 68.380 68.868 -0.017 0.000 0.865 35 T HN 0.622 nan 8.240 nan 0.000 0.435 36 A N 0.559 123.380 122.820 0.003 0.000 1.908 36 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 36 A C 2.093 179.708 177.584 0.051 0.000 1.181 36 A CA 1.747 53.796 52.037 0.019 0.000 0.627 36 A CB -1.020 17.982 19.000 0.003 0.000 0.818 36 A HN 0.632 nan 8.150 nan 0.000 0.445 37 Y N -0.973 119.290 120.300 -0.062 0.000 2.145 37 Y HA -0.243 4.307 4.550 -0.001 0.000 0.286 37 Y C 2.120 177.932 175.900 -0.146 0.000 1.145 37 Y CA 2.036 60.079 58.100 -0.095 0.000 1.148 37 Y CB -0.483 37.950 38.460 -0.046 0.000 0.981 37 Y HN 0.350 nan 8.280 nan 0.000 0.507 38 Y N -0.933 119.380 120.300 0.021 0.000 2.373 38 Y HA -0.154 4.395 4.550 -0.001 0.000 0.293 38 Y C 2.215 178.075 175.900 -0.067 0.000 1.129 38 Y CA 0.597 58.640 58.100 -0.096 0.000 1.226 38 Y CB -0.597 37.864 38.460 0.003 0.000 1.000 38 Y HN 0.168 nan 8.280 nan 0.000 0.549 39 L N 0.000 121.300 121.223 0.129 0.000 1.990 39 L HA -0.277 4.062 4.340 -0.001 0.000 0.213 39 L C 2.479 179.370 176.870 0.035 0.000 1.072 39 L CA 2.150 57.060 54.840 0.116 0.000 0.755 39 L CB -1.533 40.551 42.059 0.042 0.000 0.889 39 L HN 0.235 nan 8.230 nan 0.000 0.432 40 A N -1.489 121.293 122.820 -0.064 0.000 1.897 40 A HA -0.199 4.121 4.320 -0.001 0.000 0.215 40 A C 2.392 179.862 177.584 -0.189 0.000 1.181 40 A CA 1.751 53.724 52.037 -0.107 0.000 0.620 40 A CB -0.333 18.603 19.000 -0.107 0.000 0.821 40 A HN 0.323 nan 8.150 nan 0.000 0.443 41 K N -0.191 120.003 120.400 -0.344 0.000 2.098 41 K HA 0.011 4.330 4.320 -0.001 0.000 0.203 41 K C 1.345 177.802 176.600 -0.239 0.000 1.051 41 K CA 1.583 57.644 56.287 -0.377 0.000 0.957 41 K CB -0.060 32.001 32.500 -0.732 0.000 0.738 41 K HN 0.397 nan 8.250 nan 0.000 0.447 42 N N -0.700 117.835 118.700 -0.275 0.000 2.415 42 N HA 0.008 4.747 4.740 -0.001 0.000 0.174 42 N C 0.532 175.672 175.510 -0.617 0.000 1.048 42 N CA 0.777 53.545 53.050 -0.469 0.000 0.895 42 N CB 0.363 38.419 38.487 -0.717 0.000 1.036 42 N HN 0.324 nan 8.380 nan 0.000 0.449 43 H N -1.533 117.489 119.070 -0.080 0.000 3.058 43 H HA 0.309 4.865 4.556 -0.001 0.000 0.266 43 H C 0.771 176.052 175.328 -0.080 0.000 1.135 43 H CA 0.497 56.493 56.048 -0.088 0.000 1.174 43 H CB 0.898 30.595 29.762 -0.108 0.000 1.581 43 H HN 0.159 nan 8.280 nan 0.000 0.553 44 G N 2.047 110.846 108.800 -0.002 0.000 2.179 44 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.257 44 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.257 44 G C 0.143 175.045 174.900 0.004 0.000 1.010 44 G CA 0.272 45.365 45.100 -0.011 0.000 0.736 44 G HN 0.365 nan 8.290 nan 0.000 0.513 45 I N 0.638 121.219 120.570 0.019 0.000 2.307 45 I HA 0.423 4.592 4.170 -0.001 0.000 0.289 45 I C 1.226 177.353 176.117 0.016 0.000 1.021 45 I CA 0.327 61.636 61.300 0.016 0.000 1.224 45 I CB 1.711 39.718 38.000 0.011 0.000 1.376 45 I HN 0.126 nan 8.210 nan 0.000 0.470 46 T N 3.024 117.593 114.554 0.025 0.000 2.958 46 T HA 0.088 4.438 4.350 -0.001 0.000 0.256 46 T C 0.696 175.436 174.700 0.068 0.000 0.983 46 T CA 0.054 62.175 62.100 0.035 0.000 0.924 46 T CB 0.041 68.926 68.868 0.028 0.000 1.136 46 T HN 0.413 nan 8.240 nan 0.000 0.506 47 N N 2.001 120.749 118.700 0.080 0.000 2.719 47 N HA 0.383 5.122 4.740 -0.001 0.000 0.243 47 N C -1.471 174.162 175.510 0.204 0.000 1.104 47 N CA 0.014 53.146 53.050 0.136 0.000 0.981 47 N CB 0.233 38.772 38.487 0.086 0.000 1.290 47 N HN 0.131 nan 8.380 nan 0.000 0.513 48 V N 0.966 121.004 119.914 0.208 0.000 2.851 48 V HA 0.778 4.898 4.120 -0.001 0.000 0.307 48 V C -0.623 175.382 176.094 -0.149 0.000 1.129 48 V CA -1.084 61.249 62.300 0.055 0.000 0.932 48 V CB 1.616 33.451 31.823 0.021 0.000 1.024 48 V HN 0.591 nan 8.190 nan 0.000 0.426 49 A N 3.563 126.113 122.820 -0.449 0.000 2.355 49 A HA 0.938 5.258 4.320 -0.001 0.000 0.324 49 A C -1.114 176.282 177.584 -0.313 0.000 1.117 49 A CA -0.649 51.007 52.037 -0.634 0.000 0.785 49 A CB 1.959 20.184 19.000 -1.292 0.000 1.254 49 A HN 0.739 nan 8.150 nan 0.000 0.453 50 V N 2.997 122.768 119.914 -0.239 0.000 2.384 50 V HA 0.385 4.505 4.120 -0.001 0.000 0.287 50 V C -0.460 175.530 176.094 -0.174 0.000 1.020 50 V CA -0.217 61.981 62.300 -0.169 0.000 0.850 50 V CB 1.072 32.808 31.823 -0.145 0.000 0.987 50 V HN 0.719 nan 8.190 nan 0.000 0.436 51 L N 4.169 125.305 121.223 -0.146 0.000 2.307 51 L HA 0.744 5.083 4.340 -0.001 0.000 0.284 51 L C -0.372 176.423 176.870 -0.125 0.000 1.023 51 L CA -0.533 54.227 54.840 -0.132 0.000 0.810 51 L CB 1.774 43.763 42.059 -0.117 0.000 1.231 51 L HN 0.582 nan 8.230 nan 0.000 0.423 52 E N 2.330 122.452 120.200 -0.129 0.000 2.241 52 E HA 0.195 4.544 4.350 -0.001 0.000 0.263 52 E C 0.301 176.830 176.600 -0.118 0.000 0.882 52 E CA -0.778 55.538 56.400 -0.140 0.000 0.769 52 E CB 1.613 31.214 29.700 -0.166 0.000 1.185 52 E HN 0.545 nan 8.360 nan 0.000 0.415 53 K N 2.470 122.791 120.400 -0.132 0.000 2.147 53 K HA 0.047 4.366 4.320 -0.001 0.000 0.205 53 K C 0.918 177.474 176.600 -0.073 0.000 1.049 53 K CA 1.307 57.528 56.287 -0.110 0.000 0.936 53 K CB 0.157 32.571 32.500 -0.144 0.000 0.722 53 K HN 0.371 nan 8.250 nan 0.000 0.446 54 G N 1.049 109.794 108.800 -0.091 0.000 3.414 54 G HA2 0.242 4.202 3.960 -0.001 0.000 0.196 54 G HA3 0.242 4.202 3.960 -0.001 0.000 0.196 54 G C -1.006 173.938 174.900 0.074 0.000 1.486 54 G CA -0.438 44.669 45.100 0.011 0.000 0.811 54 G HN 0.364 nan 8.290 nan 0.000 0.704 55 W N 0.329 121.615 121.300 -0.023 0.000 2.496 55 W HA 0.704 5.364 4.660 -0.001 0.000 0.327 55 W C -0.900 175.604 176.519 -0.026 0.000 1.086 55 W CA -1.929 55.412 57.345 -0.008 0.000 1.222 55 W CB 0.601 30.081 29.460 0.034 0.000 1.304 55 W HN 0.201 nan 8.180 nan 0.000 0.547 56 L N 4.119 125.394 121.223 0.087 0.000 2.578 56 L HA 0.197 4.537 4.340 -0.001 0.000 0.279 56 L C 1.331 178.167 176.870 -0.056 0.000 1.227 56 L CA 1.820 56.593 54.840 -0.111 0.000 0.900 56 L CB 0.316 42.179 42.059 -0.327 0.000 1.144 56 L HN 0.934 nan 8.230 nan 0.000 0.496 57 A N 3.122 125.824 122.820 -0.196 0.000 2.847 57 A HA -0.202 4.117 4.320 -0.001 0.000 0.263 57 A C 1.393 178.709 177.584 -0.446 0.000 1.391 57 A CA 1.146 53.060 52.037 -0.206 0.000 0.866 57 A CB -2.369 16.613 19.000 -0.029 0.000 1.057 57 A HN 1.250 nan 8.150 nan 0.000 0.673 58 G N -1.035 107.177 108.800 -0.980 0.000 2.985 58 G HA2 0.441 4.401 3.960 -0.001 0.000 0.209 58 G HA3 0.441 4.401 3.960 -0.001 0.000 0.209 58 G C 0.915 175.298 174.900 -0.862 0.000 1.165 58 G CA 1.088 45.045 45.100 -1.904 0.000 0.776 58 G HN 1.324 nan 8.290 nan 0.000 0.541 59 G N 0.762 109.254 108.800 -0.514 0.000 2.735 59 G HA2 0.101 4.060 3.960 -0.001 0.000 0.192 59 G HA3 0.101 4.060 3.960 -0.001 0.000 0.192 59 G C 1.045 175.840 174.900 -0.176 0.000 1.547 59 G CA -0.180 44.764 45.100 -0.261 0.000 1.080 59 G HN 0.118 nan 8.290 nan 0.000 0.569 60 N N -0.580 118.057 118.700 -0.106 0.000 2.443 60 N HA -0.086 4.654 4.740 -0.001 0.000 0.184 60 N C 1.939 177.390 175.510 -0.098 0.000 1.037 60 N CA 0.531 53.545 53.050 -0.059 0.000 0.896 60 N CB -0.266 38.206 38.487 -0.025 0.000 0.959 60 N HN 0.246 nan 8.380 nan 0.000 0.442 61 M N 0.789 120.300 119.600 -0.148 0.000 2.202 61 M HA -0.021 4.458 4.480 -0.001 0.000 0.262 61 M C 1.476 177.533 176.300 -0.405 0.000 1.063 61 M CA 0.953 56.156 55.300 -0.161 0.000 1.097 61 M CB -0.259 32.261 32.600 -0.132 0.000 1.382 61 M HN 0.152 nan 8.290 nan 0.000 0.413 62 A N -1.354 121.212 122.820 -0.425 0.000 2.251 62 A HA 0.143 4.462 4.320 -0.001 0.000 0.209 62 A C 1.848 179.078 177.584 -0.590 0.000 1.187 62 A CA 0.366 52.046 52.037 -0.595 0.000 0.823 62 A CB -0.302 18.547 19.000 -0.252 0.000 0.846 62 A HN 0.553 nan 8.150 nan 0.000 0.486 63 R N -0.498 119.836 120.500 -0.276 0.000 2.521 63 R HA 0.096 4.436 4.340 -0.001 0.000 0.289 63 R C -0.162 176.414 176.300 0.460 0.000 0.936 63 R CA 0.305 56.509 56.100 0.173 0.000 1.089 63 R CB 0.248 30.694 30.300 0.243 0.000 1.348 63 R HN 0.705 nan 8.270 nan 0.000 0.536 64 N N -0.478 118.356 118.700 0.224 0.000 2.413 64 N HA 0.018 4.758 4.740 -0.001 0.000 0.266 64 N C 0.610 176.250 175.510 0.217 0.000 1.238 64 N CA -0.317 52.843 53.050 0.183 0.000 0.972 64 N CB 0.596 39.088 38.487 0.009 0.000 1.210 64 N HN -0.154 nan 8.380 nan 0.000 0.547 65 T N -5.160 109.478 114.554 0.139 0.000 3.188 65 T HA 0.053 4.403 4.350 -0.001 0.000 0.250 65 T C 0.789 175.492 174.700 0.005 0.000 1.077 65 T CA 0.217 62.395 62.100 0.131 0.000 0.967 65 T CB -1.411 67.597 68.868 0.235 0.000 1.006 65 T HN 1.068 nan 8.240 nan 0.000 0.552 66 T N -0.636 113.813 114.554 -0.174 0.000 6.885 66 T HA -0.218 4.132 4.350 -0.001 0.000 0.286 66 T C 0.083 174.856 174.700 0.122 0.000 2.119 66 T CA 0.673 62.613 62.100 -0.266 0.000 3.358 66 T CB -2.823 65.911 68.868 -0.223 0.000 1.764 66 T HN 0.676 nan 8.240 nan 0.000 1.202 67 I N 1.498 122.149 120.570 0.135 0.000 2.441 67 I HA 0.519 4.688 4.170 -0.001 0.000 0.287 67 I C 0.711 176.912 176.117 0.140 0.000 1.049 67 I CA -0.514 60.852 61.300 0.109 0.000 1.381 67 I CB 0.853 38.876 38.000 0.039 0.000 1.409 67 I HN 0.306 nan 8.210 nan 0.000 0.523 68 I N 7.662 128.251 120.570 0.032 0.000 2.436 68 I HA 0.556 4.725 4.170 -0.001 0.000 0.289 68 I C -0.247 175.860 176.117 -0.017 0.000 1.010 68 I CA -0.527 60.725 61.300 -0.080 0.000 1.098 68 I CB 1.355 39.120 38.000 -0.391 0.000 1.266 68 I HN 0.683 nan 8.210 nan 0.000 0.434 69 R N 2.516 123.040 120.500 0.039 0.000 2.774 69 R HA 0.467 4.806 4.340 -0.001 0.000 0.279 69 R C -0.948 175.430 176.300 0.130 0.000 1.022 69 R CA -0.770 55.369 56.100 0.065 0.000 0.855 69 R CB 1.156 31.479 30.300 0.038 0.000 1.279 69 R HN 0.472 nan 8.270 nan 0.000 0.485 70 S N -0.974 114.818 115.700 0.153 0.000 2.952 70 S HA 0.058 4.527 4.470 -0.001 0.000 0.251 70 S C -0.175 174.594 174.600 0.282 0.000 1.021 70 S CA -0.602 57.743 58.200 0.242 0.000 1.067 70 S CB -0.298 63.043 63.200 0.234 0.000 1.002 70 S HN 0.675 nan 8.310 nan 0.000 0.574 71 N N 1.671 120.483 118.700 0.188 0.000 3.254 71 N HA 0.124 4.863 4.740 -0.001 0.000 0.308 71 N C -0.974 174.570 175.510 0.057 0.000 1.281 71 N CA -0.267 52.848 53.050 0.108 0.000 1.212 71 N CB -0.721 37.780 38.487 0.023 0.000 1.478 71 N HN 0.491 nan 8.380 nan 0.000 0.548 72 Y N -0.217 120.122 120.300 0.065 0.000 2.453 72 Y HA 0.185 4.735 4.550 -0.001 0.000 0.326 72 Y C 1.356 177.360 175.900 0.172 0.000 1.186 72 Y CA -1.122 57.042 58.100 0.107 0.000 1.200 72 Y CB 1.591 40.137 38.460 0.144 0.000 1.247 72 Y HN 0.096 nan 8.280 nan 0.000 0.482 73 L N 1.129 122.545 121.223 0.323 0.000 2.023 73 L HA 0.067 4.407 4.340 -0.001 0.000 0.205 73 L C -0.046 176.982 176.870 0.264 0.000 1.073 73 L CA 1.096 56.088 54.840 0.253 0.000 0.745 73 L CB -0.245 41.953 42.059 0.233 0.000 0.900 73 L HN 0.522 nan 8.230 nan 0.000 0.435 74 W N 1.480 122.876 121.300 0.160 0.000 2.216 74 W HA 0.140 4.800 4.660 -0.001 0.000 0.326 74 W C 1.646 178.253 176.519 0.147 0.000 1.319 74 W CA -0.193 57.230 57.345 0.130 0.000 1.213 74 W CB 0.139 29.669 29.460 0.116 0.000 1.171 74 W HN 0.134 nan 8.180 nan 0.000 0.557 75 D N 1.907 122.462 120.400 0.259 0.000 2.149 75 D HA -0.243 4.397 4.640 -0.001 0.000 0.194 75 D C 1.541 177.977 176.300 0.227 0.000 1.001 75 D CA 1.924 56.041 54.000 0.196 0.000 0.849 75 D CB -0.153 40.717 40.800 0.116 0.000 0.939 75 D HN 0.515 nan 8.370 nan 0.000 0.449 76 E N 0.301 120.656 120.200 0.259 0.000 2.106 76 E HA -0.042 4.307 4.350 -0.001 0.000 0.192 76 E C 2.243 179.044 176.600 0.336 0.000 0.984 76 E CA 0.794 57.302 56.400 0.180 0.000 0.806 76 E CB -0.112 29.566 29.700 -0.036 0.000 0.750 76 E HN 0.086 nan 8.360 nan 0.000 0.458 77 S N 0.655 116.611 115.700 0.426 0.000 2.355 77 S HA -0.112 4.357 4.470 -0.001 0.000 0.222 77 S C 2.150 176.979 174.600 0.382 0.000 1.031 77 S CA 0.926 59.386 58.200 0.434 0.000 0.993 77 S CB -0.369 63.123 63.200 0.487 0.000 0.859 77 S HN 0.404 nan 8.310 nan 0.000 0.453 78 A N 1.704 124.742 122.820 0.363 0.000 1.933 78 A HA 0.068 4.388 4.320 -0.001 0.000 0.218 78 A C 2.291 180.006 177.584 0.218 0.000 1.175 78 A CA 1.728 53.946 52.037 0.303 0.000 0.628 78 A CB -1.457 17.693 19.000 0.250 0.000 0.814 78 A HN 0.510 nan 8.150 nan 0.000 0.444 79 G N -0.103 108.809 108.800 0.186 0.000 2.480 79 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 79 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 79 G C 1.596 176.540 174.900 0.073 0.000 1.200 79 G CA 1.148 46.322 45.100 0.123 0.000 0.782 79 G HN 0.502 nan 8.290 nan 0.000 0.554 80 I N -1.173 119.433 120.570 0.059 0.000 2.353 80 I HA -0.020 4.149 4.170 -0.001 0.000 0.248 80 I C 2.384 178.419 176.117 -0.135 0.000 1.119 80 I CA 0.834 62.084 61.300 -0.084 0.000 1.417 80 I CB 0.136 38.043 38.000 -0.155 0.000 1.078 80 I HN 0.223 nan 8.210 nan 0.000 0.421 81 Y N 0.435 120.733 120.300 -0.002 0.000 2.263 81 Y HA -0.195 4.355 4.550 -0.001 0.000 0.292 81 Y C 2.468 178.392 175.900 0.041 0.000 1.130 81 Y CA 1.358 59.459 58.100 0.001 0.000 1.179 81 Y CB -0.408 38.019 38.460 -0.055 0.000 0.998 81 Y HN 0.194 nan 8.280 nan 0.000 0.532 82 E N 1.052 121.368 120.200 0.193 0.000 2.106 82 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 82 E C 2.065 178.697 176.600 0.054 0.000 0.984 82 E CA 1.323 57.802 56.400 0.132 0.000 0.806 82 E CB -0.085 29.685 29.700 0.118 0.000 0.750 82 E HN 0.129 nan 8.360 nan 0.000 0.458 83 K N 0.187 120.575 120.400 -0.019 0.000 2.032 83 K HA -0.088 4.231 4.320 -0.001 0.000 0.209 83 K C 2.267 178.763 176.600 -0.173 0.000 1.048 83 K CA 1.872 58.072 56.287 -0.145 0.000 0.927 83 K CB -1.071 31.275 32.500 -0.256 0.000 0.712 83 K HN 0.100 nan 8.250 nan 0.000 0.441 84 S N -0.372 115.255 115.700 -0.122 0.000 2.370 84 S HA -0.115 4.354 4.470 -0.001 0.000 0.226 84 S C 1.745 176.396 174.600 0.084 0.000 1.033 84 S CA 1.312 59.444 58.200 -0.113 0.000 1.011 84 S CB -0.460 62.715 63.200 -0.043 0.000 0.852 84 S HN 0.391 nan 8.310 nan 0.000 0.457 85 L N 1.760 123.110 121.223 0.212 0.000 2.093 85 L HA 0.059 4.398 4.340 -0.001 0.000 0.208 85 L C 2.087 179.083 176.870 0.210 0.000 1.085 85 L CA 1.849 56.877 54.840 0.314 0.000 0.755 85 L CB -0.696 41.501 42.059 0.231 0.000 0.904 85 L HN 0.185 nan 8.230 nan 0.000 0.435 86 K N -0.640 119.819 120.400 0.097 0.000 2.147 86 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 86 K C 2.019 178.642 176.600 0.037 0.000 1.049 86 K CA 1.577 57.902 56.287 0.063 0.000 0.936 86 K CB -0.305 32.202 32.500 0.011 0.000 0.722 86 K HN 0.380 nan 8.250 nan 0.000 0.446 87 L N -1.104 120.096 121.223 -0.039 0.000 2.072 87 L HA -0.117 4.223 4.340 -0.001 0.000 0.205 87 L C 2.220 179.058 176.870 -0.053 0.000 1.079 87 L CA 1.112 55.916 54.840 -0.061 0.000 0.752 87 L CB -0.529 41.439 42.059 -0.151 0.000 0.906 87 L HN 0.266 nan 8.230 nan 0.000 0.436 88 W N 1.130 122.332 121.300 -0.163 0.000 2.304 88 W HA -0.254 4.406 4.660 -0.001 0.000 0.315 88 W C 2.553 178.851 176.519 -0.370 0.000 1.233 88 W CA 1.336 58.436 57.345 -0.408 0.000 1.261 88 W CB -0.197 28.859 29.460 -0.673 0.000 1.150 88 W HN 0.153 nan 8.180 nan 0.000 0.494 89 E N -0.459 119.841 120.200 0.167 0.000 2.209 89 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 89 E C 1.630 178.349 176.600 0.197 0.000 0.993 89 E CA 1.137 57.717 56.400 0.299 0.000 0.819 89 E CB -0.126 29.732 29.700 0.262 0.000 0.745 89 E HN 0.294 nan 8.360 nan 0.000 0.477 90 E N -0.176 120.098 120.200 0.123 0.000 2.481 90 E HA 0.006 4.355 4.350 -0.001 0.000 0.198 90 E C 1.641 178.283 176.600 0.070 0.000 1.027 90 E CA -0.039 56.418 56.400 0.094 0.000 0.900 90 E CB 0.311 30.063 29.700 0.087 0.000 0.993 90 E HN 0.141 nan 8.360 nan 0.000 0.482 91 L N 1.655 122.919 121.223 0.068 0.000 2.056 91 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 91 L C -0.916 176.003 176.870 0.081 0.000 1.078 91 L CA 1.764 56.627 54.840 0.039 0.000 0.749 91 L CB -1.053 41.004 42.059 -0.003 0.000 0.901 91 L HN 0.011 nan 8.230 nan 0.000 0.433 92 P HA -0.148 nan 4.420 nan 0.000 0.216 92 P C 1.282 178.538 177.300 -0.073 0.000 1.150 92 P CA 1.256 64.205 63.100 -0.252 0.000 0.837 92 P CB 0.024 31.484 31.700 -0.399 0.000 0.786 93 E N -0.212 119.977 120.200 -0.019 0.000 2.028 93 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 93 E C 1.942 178.556 176.600 0.024 0.000 0.984 93 E CA 0.963 57.367 56.400 0.007 0.000 0.800 93 E CB -0.832 28.881 29.700 0.022 0.000 0.758 93 E HN 0.346 nan 8.360 nan 0.000 0.448 94 E N 0.609 120.827 120.200 0.029 0.000 2.171 94 E HA -0.136 4.213 4.350 -0.001 0.000 0.197 94 E C 2.095 178.704 176.600 0.015 0.000 0.997 94 E CA 0.754 57.183 56.400 0.048 0.000 0.810 94 E CB -0.031 29.708 29.700 0.065 0.000 0.738 94 E HN 0.296 nan 8.360 nan 0.000 0.467 95 L N -0.062 121.134 121.223 -0.044 0.000 2.616 95 L HA 0.094 4.434 4.340 -0.001 0.000 0.229 95 L C -0.068 176.849 176.870 0.079 0.000 1.110 95 L CA -0.004 54.793 54.840 -0.070 0.000 0.884 95 L CB -0.050 41.870 42.059 -0.231 0.000 1.115 95 L HN -0.015 nan 8.230 nan 0.000 0.481 96 E N -0.204 120.039 120.200 0.070 0.000 2.252 96 E HA -0.277 4.073 4.350 -0.001 0.000 0.218 96 E C -0.556 176.119 176.600 0.124 0.000 1.253 96 E CA 0.503 56.945 56.400 0.071 0.000 0.705 96 E CB -1.590 28.148 29.700 0.063 0.000 1.172 96 E HN 0.473 nan 8.360 nan 0.000 0.369 97 Y N 0.181 120.462 120.300 -0.033 0.000 2.358 97 Y HA 0.172 4.721 4.550 -0.001 0.000 0.324 97 Y C -0.930 174.848 175.900 -0.203 0.000 1.123 97 Y CA -1.274 56.826 58.100 0.001 0.000 1.067 97 Y CB 1.401 39.961 38.460 0.168 0.000 1.230 97 Y HN 0.011 nan 8.280 nan 0.000 0.429 98 D N 5.954 126.401 120.400 0.078 0.000 2.453 98 D HA 0.100 4.739 4.640 -0.001 0.000 0.223 98 D C -0.199 176.127 176.300 0.044 0.000 1.183 98 D CA -0.275 53.657 54.000 -0.113 0.000 0.933 98 D CB -0.170 40.565 40.800 -0.109 0.000 1.038 98 D HN 0.415 nan 8.370 nan 0.000 0.513 99 F N 2.156 122.243 119.950 0.227 0.000 2.713 99 F HA 0.331 4.857 4.527 -0.001 0.000 0.294 99 F C 0.897 176.760 175.800 0.106 0.000 1.152 99 F CA -0.957 57.127 58.000 0.139 0.000 1.385 99 F CB -0.602 38.446 39.000 0.079 0.000 0.981 99 F HN 0.130 nan 8.300 nan 0.000 0.514 100 L N 0.845 122.086 121.223 0.030 0.000 3.762 100 L HA -0.299 4.040 4.340 -0.001 0.000 0.460 100 L C -0.027 176.940 176.870 0.162 0.000 1.255 100 L CA -0.025 54.826 54.840 0.018 0.000 0.783 100 L CB -1.575 40.474 42.059 -0.017 0.000 1.600 100 L HN 0.389 nan 8.230 nan 0.000 0.862 101 F N 1.677 121.654 119.950 0.045 0.000 2.543 101 F HA 0.319 4.846 4.527 -0.001 0.000 0.375 101 F C 0.723 176.518 175.800 -0.009 0.000 1.075 101 F CA 0.321 58.379 58.000 0.097 0.000 1.225 101 F CB 1.065 40.186 39.000 0.202 0.000 1.099 101 F HN 0.116 nan 8.300 nan 0.000 0.561 102 S N 6.403 121.833 115.700 -0.449 0.000 2.756 102 S HA 0.314 4.783 4.470 -0.001 0.000 0.303 102 S C -0.869 173.413 174.600 -0.530 0.000 1.135 102 S CA -0.698 57.253 58.200 -0.415 0.000 1.066 102 S CB 0.546 63.638 63.200 -0.179 0.000 1.008 102 S HN 0.748 nan 8.310 nan 0.000 0.482 103 Q N 3.888 123.349 119.800 -0.564 0.000 2.553 103 Q HA 0.236 4.575 4.340 -0.001 0.000 0.221 103 Q C 0.970 176.841 176.000 -0.214 0.000 1.219 103 Q CA -0.257 55.289 55.803 -0.428 0.000 0.955 103 Q CB 0.378 28.886 28.738 -0.384 0.000 1.399 103 Q HN 0.732 nan 8.270 nan 0.000 0.551 104 R N 0.611 121.014 120.500 -0.161 0.000 2.509 104 R HA 0.356 4.695 4.340 -0.001 0.000 0.300 104 R C 0.407 176.700 176.300 -0.011 0.000 0.985 104 R CA 0.125 56.180 56.100 -0.074 0.000 1.092 104 R CB 0.405 30.660 30.300 -0.076 0.000 1.237 104 R HN 0.439 nan 8.270 nan 0.000 0.546 105 G N 0.665 109.419 108.800 -0.077 0.000 2.787 105 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.685 105 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.685 105 G C -1.052 173.842 174.900 -0.009 0.000 1.437 105 G CA -0.278 44.745 45.100 -0.129 0.000 0.872 105 G HN 0.291 nan 8.290 nan 0.000 0.566 106 V N 1.722 121.609 119.914 -0.044 0.000 2.623 106 V HA 0.712 4.832 4.120 -0.001 0.000 0.304 106 V C -0.044 176.174 176.094 0.207 0.000 1.054 106 V CA -0.928 61.423 62.300 0.086 0.000 0.882 106 V CB 1.500 33.343 31.823 0.032 0.000 1.002 106 V HN 0.879 nan 8.190 nan 0.000 0.424 107 L N 6.079 127.457 121.223 0.258 0.000 2.282 107 L HA 0.573 4.912 4.340 -0.001 0.000 0.288 107 L C -0.366 176.604 176.870 0.168 0.000 1.033 107 L CA -0.320 54.660 54.840 0.233 0.000 0.807 107 L CB 1.424 43.588 42.059 0.176 0.000 1.209 107 L HN 0.652 nan 8.230 nan 0.000 0.423 108 N N 4.282 123.064 118.700 0.138 0.000 2.501 108 N HA 0.449 5.188 4.740 -0.001 0.000 0.245 108 N C -0.852 174.728 175.510 0.117 0.000 0.974 108 N CA -0.438 52.690 53.050 0.130 0.000 0.941 108 N CB 1.105 39.654 38.487 0.103 0.000 1.122 108 N HN 0.395 nan 8.380 nan 0.000 0.507 109 L N 1.250 122.541 121.223 0.112 0.000 2.417 109 L HA 0.565 4.904 4.340 -0.001 0.000 0.268 109 L C 0.562 177.442 176.870 0.017 0.000 1.158 109 L CA -0.705 54.137 54.840 0.004 0.000 0.819 109 L CB 0.640 42.686 42.059 -0.021 0.000 1.112 109 L HN 0.440 nan 8.230 nan 0.000 0.458 110 A N 1.177 123.946 122.820 -0.085 0.000 2.330 110 A HA 0.560 4.880 4.320 -0.001 0.000 0.327 110 A C -0.419 177.014 177.584 -0.251 0.000 1.155 110 A CA -0.449 51.590 52.037 0.004 0.000 0.803 110 A CB 0.389 19.542 19.000 0.256 0.000 1.208 110 A HN 0.890 nan 8.150 nan 0.000 0.477 111 H N 0.308 119.370 119.070 -0.014 0.000 3.233 111 H HA 0.261 4.816 4.556 -0.001 0.000 0.263 111 H C 0.389 175.634 175.328 -0.138 0.000 1.168 111 H CA 0.871 56.893 56.048 -0.043 0.000 1.159 111 H CB 1.024 30.769 29.762 -0.027 0.000 1.593 111 H HN 0.777 nan 8.280 nan 0.000 0.580 112 T N -3.076 111.424 114.554 -0.090 0.000 2.816 112 T HA 0.281 4.631 4.350 -0.001 0.000 0.299 112 T C 0.823 175.484 174.700 -0.064 0.000 1.230 112 T CA -0.878 61.146 62.100 -0.126 0.000 1.007 112 T CB 1.015 69.703 68.868 -0.301 0.000 1.289 112 T HN 0.010 nan 8.240 nan 0.000 0.508 113 L N 0.629 121.822 121.223 -0.049 0.000 2.141 113 L HA 0.164 4.503 4.340 -0.001 0.000 0.209 113 L C 2.832 179.661 176.870 -0.068 0.000 1.094 113 L CA 1.652 56.465 54.840 -0.046 0.000 0.763 113 L CB -0.787 41.253 42.059 -0.033 0.000 0.908 113 L HN 0.986 nan 8.230 nan 0.000 0.437 114 G N -0.682 108.077 108.800 -0.069 0.000 2.403 114 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 114 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 114 G C 1.108 175.969 174.900 -0.066 0.000 1.154 114 G CA 0.455 45.517 45.100 -0.064 0.000 0.784 114 G HN 0.242 nan 8.290 nan 0.000 0.538 115 D N 0.396 120.756 120.400 -0.067 0.000 2.104 115 D HA -0.100 4.539 4.640 -0.001 0.000 0.194 115 D C 2.781 179.052 176.300 -0.049 0.000 0.994 115 D CA 0.688 54.671 54.000 -0.028 0.000 0.830 115 D CB -0.417 40.381 40.800 -0.004 0.000 0.959 115 D HN 0.169 nan 8.370 nan 0.000 0.452 116 V N 0.610 120.471 119.914 -0.088 0.000 2.255 116 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 116 V C 2.552 178.426 176.094 -0.368 0.000 1.051 116 V CA 1.867 64.001 62.300 -0.278 0.000 1.018 116 V CB -0.448 31.243 31.823 -0.221 0.000 0.641 116 V HN 0.113 nan 8.190 nan 0.000 0.445 117 R N -0.021 120.343 120.500 -0.226 0.000 2.094 117 R HA -0.206 4.134 4.340 -0.001 0.000 0.239 117 R C 2.382 178.585 176.300 -0.163 0.000 1.137 117 R CA 2.031 58.016 56.100 -0.192 0.000 0.943 117 R CB -0.276 29.953 30.300 -0.120 0.000 0.850 117 R HN 0.530 nan 8.270 nan 0.000 0.433 118 E N 0.167 120.302 120.200 -0.108 0.000 2.110 118 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 118 E C 2.086 178.648 176.600 -0.064 0.000 0.988 118 E CA 1.403 57.764 56.400 -0.064 0.000 0.804 118 E CB -0.302 29.384 29.700 -0.023 0.000 0.745 118 E HN 0.303 nan 8.360 nan 0.000 0.458 119 S N 1.135 116.782 115.700 -0.089 0.000 2.353 119 S HA -0.123 4.346 4.470 -0.001 0.000 0.222 119 S C 2.024 176.559 174.600 -0.109 0.000 1.035 119 S CA 0.899 59.073 58.200 -0.043 0.000 1.025 119 S CB -0.146 63.074 63.200 0.035 0.000 0.902 119 S HN 0.162 nan 8.310 nan 0.000 0.440 120 I N 1.781 122.159 120.570 -0.320 0.000 2.163 120 I HA -0.153 4.016 4.170 -0.001 0.000 0.243 120 I C 2.567 178.608 176.117 -0.127 0.000 1.085 120 I CA 1.325 62.453 61.300 -0.285 0.000 1.347 120 I CB -1.265 36.499 38.000 -0.392 0.000 1.044 120 I HN 0.313 nan 8.210 nan 0.000 0.408 121 R N 0.987 121.420 120.500 -0.112 0.000 2.096 121 R HA -0.231 4.108 4.340 -0.001 0.000 0.240 121 R C 2.521 178.808 176.300 -0.021 0.000 1.139 121 R CA 2.012 58.076 56.100 -0.059 0.000 0.952 121 R CB -0.251 30.013 30.300 -0.060 0.000 0.854 121 R HN 0.244 nan 8.270 nan 0.000 0.436 122 R N -0.095 120.400 120.500 -0.010 0.000 2.073 122 R HA -0.059 4.281 4.340 -0.001 0.000 0.229 122 R C 2.181 178.506 176.300 0.042 0.000 1.120 122 R CA 1.290 57.406 56.100 0.027 0.000 0.967 122 R CB -0.049 30.270 30.300 0.033 0.000 0.862 122 R HN 0.140 nan 8.270 nan 0.000 0.436 123 V N 1.579 121.518 119.914 0.042 0.000 2.287 123 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 123 V C 2.212 178.315 176.094 0.015 0.000 1.053 123 V CA 1.870 64.203 62.300 0.055 0.000 1.027 123 V CB -0.399 31.486 31.823 0.102 0.000 0.646 123 V HN 0.355 nan 8.190 nan 0.000 0.447 124 E N 0.248 120.446 120.200 -0.004 0.000 2.072 124 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 124 E C 2.338 178.955 176.600 0.028 0.000 0.985 124 E CA 1.475 57.859 56.400 -0.027 0.000 0.801 124 E CB -0.560 29.140 29.700 -0.001 0.000 0.750 124 E HN 0.576 nan 8.360 nan 0.000 0.452 125 A N 1.488 124.354 122.820 0.077 0.000 1.930 125 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 125 A C 1.980 179.635 177.584 0.118 0.000 1.175 125 A CA 1.473 53.585 52.037 0.126 0.000 0.627 125 A CB -0.762 18.282 19.000 0.073 0.000 0.815 125 A HN 0.273 nan 8.150 nan 0.000 0.443 126 N N -0.415 118.333 118.700 0.079 0.000 2.069 126 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 126 N C 1.734 177.275 175.510 0.052 0.000 1.031 126 N CA 1.616 54.715 53.050 0.082 0.000 0.852 126 N CB -0.172 38.356 38.487 0.068 0.000 1.018 126 N HN 0.478 nan 8.380 nan 0.000 0.423 127 K N 0.175 120.560 120.400 -0.024 0.000 2.057 127 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 127 K C 1.323 177.871 176.600 -0.087 0.000 1.049 127 K CA 1.036 57.258 56.287 -0.108 0.000 0.931 127 K CB -0.096 32.252 32.500 -0.254 0.000 0.714 127 K HN 0.110 nan 8.250 nan 0.000 0.440 128 F N 1.091 121.058 119.950 0.029 0.000 2.748 128 F HA -0.017 4.510 4.527 -0.001 0.000 0.299 128 F C 1.294 177.112 175.800 0.030 0.000 1.154 128 F CA 0.610 58.623 58.000 0.022 0.000 1.446 128 F CB -0.003 39.003 39.000 0.010 0.000 1.112 128 F HN 0.027 nan 8.300 nan 0.000 0.584 129 N N -0.508 118.311 118.700 0.199 0.000 2.214 129 N HA 0.143 4.882 4.740 -0.001 0.000 0.214 129 N C 1.464 177.044 175.510 0.117 0.000 1.132 129 N CA 0.822 53.963 53.050 0.152 0.000 0.856 129 N CB 0.563 39.140 38.487 0.150 0.000 1.020 129 N HN 0.215 nan 8.380 nan 0.000 0.509 130 G N 0.643 109.503 108.800 0.099 0.000 2.143 130 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.248 130 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.248 130 G C 0.011 174.952 174.900 0.068 0.000 0.991 130 G CA 0.678 45.822 45.100 0.075 0.000 0.689 130 G HN 0.363 nan 8.290 nan 0.000 0.522 131 V N -0.103 119.853 119.914 0.070 0.000 2.513 131 V HA 0.691 4.811 4.120 -0.001 0.000 0.299 131 V C 0.088 176.205 176.094 0.038 0.000 1.035 131 V CA -0.588 61.751 62.300 0.066 0.000 0.889 131 V CB 1.660 33.541 31.823 0.098 0.000 0.988 131 V HN 0.413 nan 8.190 nan 0.000 0.440 132 D N 5.311 125.725 120.400 0.024 0.000 2.401 132 D HA 0.474 5.114 4.640 -0.001 0.000 0.254 132 D C -0.104 176.193 176.300 -0.005 0.000 1.192 132 D CA 0.350 54.352 54.000 0.002 0.000 0.885 132 D CB 1.381 42.174 40.800 -0.012 0.000 1.147 132 D HN 1.137 nan 8.370 nan 0.000 0.478 133 A N 2.841 125.666 122.820 0.009 0.000 2.547 133 A HA 0.581 4.900 4.320 -0.001 0.000 0.297 133 A C -0.950 176.675 177.584 0.068 0.000 1.056 133 A CA -0.916 51.142 52.037 0.035 0.000 0.688 133 A CB 1.632 20.662 19.000 0.049 0.000 1.282 133 A HN 0.560 nan 8.150 nan 0.000 0.400 134 E N 1.227 121.499 120.200 0.121 0.000 2.314 134 E HA 0.328 4.677 4.350 -0.001 0.000 0.272 134 E C -1.411 175.321 176.600 0.221 0.000 0.884 134 E CA -0.568 55.925 56.400 0.155 0.000 0.753 134 E CB 2.366 32.166 29.700 0.167 0.000 1.213 134 E HN 0.711 nan 8.360 nan 0.000 0.432 135 W N 5.916 127.236 121.300 0.034 0.000 2.390 135 W HA 0.509 5.168 4.660 -0.001 0.000 0.312 135 W C -1.839 174.688 176.519 0.013 0.000 1.123 135 W CA -0.573 56.785 57.345 0.022 0.000 1.202 135 W CB 0.641 30.102 29.460 0.002 0.000 1.251 135 W HN 0.437 nan 8.180 nan 0.000 0.511 136 L N 5.786 126.442 121.223 -0.945 0.000 2.346 136 L HA 0.336 4.676 4.340 -0.001 0.000 0.274 136 L C 0.970 177.202 176.870 -1.063 0.000 1.007 136 L CA -0.795 53.593 54.840 -0.753 0.000 0.818 136 L CB 2.285 44.057 42.059 -0.478 0.000 1.284 136 L HN 0.451 nan 8.230 nan 0.000 0.424 137 T N -1.564 112.643 114.554 -0.578 0.000 2.788 137 T HA 0.210 4.559 4.350 -0.001 0.000 0.287 137 T C -1.946 172.557 174.700 -0.328 0.000 1.007 137 T CA -1.454 60.420 62.100 -0.378 0.000 1.005 137 T CB 1.052 69.820 68.868 -0.167 0.000 1.012 137 T HN 0.333 nan 8.240 nan 0.000 0.530 138 P HA -0.119 nan 4.420 nan 0.000 0.216 138 P C 1.257 178.458 177.300 -0.165 0.000 1.154 138 P CA 1.193 64.181 63.100 -0.187 0.000 0.865 138 P CB 0.015 31.643 31.700 -0.120 0.000 0.789 139 E N -0.664 119.453 120.200 -0.138 0.000 2.106 139 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 139 E C 2.117 178.634 176.600 -0.139 0.000 0.984 139 E CA 1.180 57.509 56.400 -0.117 0.000 0.806 139 E CB -0.745 28.901 29.700 -0.089 0.000 0.750 139 E HN 0.421 nan 8.360 nan 0.000 0.458 140 Q N -0.119 119.576 119.800 -0.175 0.000 2.172 140 Q HA -0.043 4.297 4.340 -0.001 0.000 0.200 140 Q C 2.207 178.062 176.000 -0.241 0.000 0.964 140 Q CA 0.917 56.600 55.803 -0.199 0.000 0.855 140 Q CB 0.061 28.667 28.738 -0.220 0.000 0.918 140 Q HN 0.138 nan 8.270 nan 0.000 0.444 141 V N 1.416 121.176 119.914 -0.258 0.000 2.287 141 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 141 V C 2.242 178.226 176.094 -0.184 0.000 1.053 141 V CA 2.032 64.185 62.300 -0.244 0.000 1.027 141 V CB -0.429 31.253 31.823 -0.234 0.000 0.646 141 V HN 0.233 nan 8.190 nan 0.000 0.447 142 K N 0.097 120.404 120.400 -0.155 0.000 2.097 142 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 142 K C 2.076 178.614 176.600 -0.103 0.000 1.049 142 K CA 1.355 57.572 56.287 -0.117 0.000 0.933 142 K CB -0.261 32.176 32.500 -0.104 0.000 0.717 142 K HN 0.427 nan 8.250 nan 0.000 0.442 143 E N -0.141 119.987 120.200 -0.120 0.000 2.106 143 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 143 E C 2.018 178.546 176.600 -0.120 0.000 0.984 143 E CA 1.174 57.510 56.400 -0.107 0.000 0.806 143 E CB -0.149 29.484 29.700 -0.112 0.000 0.750 143 E HN 0.142 nan 8.360 nan 0.000 0.458 144 V N 0.109 119.914 119.914 -0.182 0.000 2.379 144 V HA -0.122 3.997 4.120 -0.001 0.000 0.245 144 V C 1.484 177.527 176.094 -0.084 0.000 1.044 144 V CA 0.952 63.125 62.300 -0.211 0.000 1.036 144 V CB 0.083 31.635 31.823 -0.452 0.000 0.664 144 V HN 0.237 nan 8.190 nan 0.000 0.453 145 C N 1.151 120.421 119.300 -0.049 0.000 2.801 145 C HA 0.494 4.953 4.460 -0.001 0.000 0.296 145 C C -1.609 173.391 174.990 0.017 0.000 1.054 145 C CA -1.251 57.799 59.018 0.053 0.000 1.442 145 C CB 0.630 28.463 27.740 0.156 0.000 1.860 145 C HN 0.311 nan 8.230 nan 0.000 0.459 146 P HA -0.073 nan 4.420 nan 0.000 0.222 146 P C 1.238 178.522 177.300 -0.027 0.000 1.147 146 P CA 1.253 64.341 63.100 -0.020 0.000 0.790 146 P CB -0.077 31.617 31.700 -0.011 0.000 0.780 147 I N -5.102 115.470 120.570 0.004 0.000 3.251 147 I HA 0.099 4.268 4.170 -0.001 0.000 0.277 147 I C 0.789 176.846 176.117 -0.099 0.000 1.268 147 I CA 0.125 61.404 61.300 -0.036 0.000 1.449 147 I CB -0.520 37.457 38.000 -0.039 0.000 1.083 147 I HN -0.251 nan 8.210 nan 0.000 0.464 148 I N 2.969 123.460 120.570 -0.132 0.000 2.648 148 I HA -0.036 4.134 4.170 -0.001 0.000 0.284 148 I C 0.469 176.427 176.117 -0.265 0.000 1.153 148 I CA 0.120 61.208 61.300 -0.353 0.000 1.426 148 I CB 0.062 37.886 38.000 -0.292 0.000 1.381 148 I HN 0.184 nan 8.210 nan 0.000 0.571 149 N N 4.769 123.289 118.700 -0.300 0.000 2.448 149 N HA 0.025 4.764 4.740 -0.001 0.000 0.250 149 N C 0.706 176.124 175.510 -0.152 0.000 1.136 149 N CA -0.131 52.807 53.050 -0.187 0.000 0.953 149 N CB 0.562 38.951 38.487 -0.163 0.000 1.251 149 N HN 0.653 nan 8.380 nan 0.000 0.502 150 T N -0.463 114.014 114.554 -0.129 0.000 3.144 150 T HA 0.264 4.613 4.350 -0.001 0.000 0.249 150 T C 1.013 175.666 174.700 -0.079 0.000 1.089 150 T CA -0.409 61.624 62.100 -0.112 0.000 0.989 150 T CB 0.002 68.797 68.868 -0.122 0.000 0.992 150 T HN 0.277 nan 8.240 nan 0.000 0.540 151 G N 0.489 109.247 108.800 -0.070 0.000 2.525 151 G HA2 0.379 4.338 3.960 -0.001 0.000 0.287 151 G HA3 0.379 4.338 3.960 -0.001 0.000 0.287 151 G C -0.067 174.811 174.900 -0.036 0.000 1.350 151 G CA -0.551 44.518 45.100 -0.052 0.000 1.039 151 G HN 0.185 nan 8.290 nan 0.000 0.513 152 D N -0.988 119.394 120.400 -0.030 0.000 2.340 152 D HA -0.032 4.608 4.640 -0.001 0.000 0.217 152 D C 1.352 177.636 176.300 -0.026 0.000 1.081 152 D CA 0.132 54.119 54.000 -0.021 0.000 0.842 152 D CB 0.004 40.794 40.800 -0.017 0.000 0.934 152 D HN 0.639 nan 8.370 nan 0.000 0.511 153 N N 0.839 119.519 118.700 -0.034 0.000 2.346 153 N HA 0.060 4.800 4.740 -0.001 0.000 0.225 153 N C 0.479 175.963 175.510 -0.044 0.000 1.144 153 N CA -0.190 52.837 53.050 -0.039 0.000 0.837 153 N CB -0.040 38.424 38.487 -0.039 0.000 1.069 153 N HN 0.193 nan 8.380 nan 0.000 0.487 154 I N -4.944 115.604 120.570 -0.036 0.000 3.023 154 I HA 0.524 4.694 4.170 -0.001 0.000 0.312 154 I C 1.299 177.375 176.117 -0.068 0.000 1.056 154 I CA -1.418 59.858 61.300 -0.041 0.000 1.033 154 I CB 1.734 39.727 38.000 -0.013 0.000 1.233 154 I HN -0.225 nan 8.210 nan 0.000 0.462 155 R N 1.634 122.056 120.500 -0.131 0.000 2.096 155 R HA -0.011 4.329 4.340 -0.001 0.000 0.235 155 R C -0.522 175.497 176.300 -0.468 0.000 1.127 155 R CA 1.658 57.556 56.100 -0.336 0.000 0.968 155 R CB -0.391 29.643 30.300 -0.443 0.000 0.861 155 R HN 0.704 nan 8.270 nan 0.000 0.440 156 Y N 0.006 120.341 120.300 0.059 0.000 2.646 156 Y HA 0.444 4.993 4.550 -0.001 0.000 0.334 156 Y C -2.254 173.764 175.900 0.197 0.000 1.004 156 Y CA -3.449 54.723 58.100 0.119 0.000 1.301 156 Y CB 1.432 39.989 38.460 0.162 0.000 1.093 156 Y HN 0.008 nan 8.280 nan 0.000 0.530 157 P HA 0.027 nan 4.420 nan 0.000 0.271 157 P C -0.133 177.249 177.300 0.137 0.000 1.218 157 P CA -0.114 63.073 63.100 0.144 0.000 0.780 157 P CB 0.899 32.635 31.700 0.060 0.000 0.901 158 V N 4.595 124.523 119.914 0.024 0.000 2.557 158 V HA -0.072 4.048 4.120 -0.001 0.000 0.301 158 V C 1.585 177.615 176.094 -0.107 0.000 1.026 158 V CA 1.311 63.500 62.300 -0.185 0.000 1.137 158 V CB -0.294 31.410 31.823 -0.198 0.000 0.917 158 V HN 0.620 nan 8.190 nan 0.000 0.484 159 M N 3.293 122.834 119.600 -0.098 0.000 2.337 159 M HA 0.368 4.847 4.480 -0.001 0.000 0.256 159 M C 0.843 177.163 176.300 0.033 0.000 1.075 159 M CA 0.741 56.053 55.300 0.020 0.000 1.024 159 M CB 0.817 33.475 32.600 0.097 0.000 1.429 159 M HN 0.915 nan 8.290 nan 0.000 0.497 160 G N 0.640 109.349 108.800 -0.151 0.000 2.350 160 G HA2 0.491 4.450 3.960 -0.001 0.000 0.276 160 G HA3 0.491 4.450 3.960 -0.001 0.000 0.276 160 G C -2.209 172.353 174.900 -0.564 0.000 1.313 160 G CA -0.344 44.427 45.100 -0.548 0.000 0.903 160 G HN 0.370 nan 8.290 nan 0.000 0.490 161 A N -1.071 121.215 122.820 -0.889 0.000 2.605 161 A HA 0.947 5.266 4.320 -0.001 0.000 0.294 161 A C 0.018 177.512 177.584 -0.151 0.000 1.062 161 A CA 0.632 52.489 52.037 -0.301 0.000 0.682 161 A CB 0.900 19.800 19.000 -0.167 0.000 1.278 161 A HN 2.367 nan 8.150 nan 0.000 0.410 162 T N -1.110 113.557 114.554 0.188 0.000 2.899 162 T HA 0.557 4.907 4.350 -0.001 0.000 0.295 162 T C -0.597 174.222 174.700 0.198 0.000 1.033 162 T CA -0.020 62.221 62.100 0.235 0.000 1.084 162 T CB 0.834 69.832 68.868 0.216 0.000 0.979 162 T HN 1.314 nan 8.240 nan 0.000 0.532 163 Y N 1.056 121.372 120.300 0.026 0.000 2.386 163 Y HA 0.413 4.962 4.550 -0.001 0.000 0.334 163 Y C -0.713 175.200 175.900 0.021 0.000 1.002 163 Y CA -1.135 56.967 58.100 0.004 0.000 1.068 163 Y CB 2.030 40.470 38.460 -0.033 0.000 1.203 163 Y HN 0.899 nan 8.280 nan 0.000 0.443 164 Q N 8.867 128.416 119.800 -0.418 0.000 2.413 164 Q HA 0.395 4.735 4.340 -0.001 0.000 0.258 164 Q C -2.343 173.259 176.000 -0.662 0.000 1.037 164 Q CA -2.195 53.373 55.803 -0.391 0.000 0.764 164 Q CB 1.860 30.506 28.738 -0.154 0.000 1.217 164 Q HN 0.454 nan 8.270 nan 0.000 0.490 165 P HA -0.119 nan 4.420 nan 0.000 0.218 165 P C 0.371 177.511 177.300 -0.266 0.000 1.148 165 P CA 1.182 63.957 63.100 -0.542 0.000 0.822 165 P CB 0.239 31.809 31.700 -0.218 0.000 0.784 166 R N -1.052 119.344 120.500 -0.173 0.000 2.299 166 R HA 0.254 4.593 4.340 -0.001 0.000 0.197 166 R C 1.062 177.326 176.300 -0.061 0.000 0.971 166 R CA -0.165 55.888 56.100 -0.079 0.000 1.030 166 R CB -0.239 30.059 30.300 -0.004 0.000 0.932 166 R HN 0.151 nan 8.270 nan 0.000 0.477 167 A N 0.371 123.131 122.820 -0.101 0.000 2.346 167 A HA 0.557 4.876 4.320 -0.001 0.000 0.255 167 A C 0.694 178.219 177.584 -0.099 0.000 1.113 167 A CA 0.588 52.587 52.037 -0.063 0.000 0.798 167 A CB 0.191 19.149 19.000 -0.069 0.000 1.073 167 A HN 0.365 nan 8.150 nan 0.000 0.502 168 G N -1.487 107.269 108.800 -0.073 0.000 2.441 168 G HA2 0.494 4.454 3.960 -0.001 0.000 0.225 168 G HA3 0.494 4.454 3.960 -0.001 0.000 0.225 168 G C -0.806 174.065 174.900 -0.047 0.000 1.200 168 G CA -0.053 44.981 45.100 -0.109 0.000 0.947 168 G HN 1.755 nan 8.290 nan 0.000 0.484 169 I N -2.673 117.870 120.570 -0.045 0.000 3.191 169 I HA 0.960 5.129 4.170 -0.001 0.000 0.313 169 I C -0.347 175.847 176.117 0.127 0.000 1.193 169 I CA -1.216 60.107 61.300 0.038 0.000 0.968 169 I CB 1.961 39.969 38.000 0.014 0.000 1.262 169 I HN 1.443 nan 8.210 nan 0.000 0.456 170 A N 2.253 125.191 122.820 0.197 0.000 2.593 170 A HA 0.711 5.031 4.320 -0.001 0.000 0.290 170 A C -1.385 176.321 177.584 0.203 0.000 1.126 170 A CA -0.959 51.268 52.037 0.315 0.000 0.695 170 A CB 1.690 20.948 19.000 0.431 0.000 1.290 170 A HN 0.711 nan 8.150 nan 0.000 0.414 171 K N 1.305 121.842 120.400 0.228 0.000 2.284 171 K HA 0.309 4.629 4.320 -0.001 0.000 0.287 171 K C 0.483 177.153 176.600 0.117 0.000 1.081 171 K CA -0.383 55.951 56.287 0.079 0.000 0.910 171 K CB 0.496 33.099 32.500 0.172 0.000 1.088 171 K HN 0.785 nan 8.250 nan 0.000 0.478 172 H N 1.233 120.278 119.070 -0.041 0.000 2.352 172 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 172 H C 0.682 175.902 175.328 -0.179 0.000 1.097 172 H CA 1.470 57.463 56.048 -0.091 0.000 1.311 172 H CB -0.265 29.235 29.762 -0.438 0.000 1.377 172 H HN 0.577 nan 8.280 nan 0.000 0.504 173 D N 0.789 121.228 120.400 0.064 0.000 2.104 173 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 173 D C 2.133 177.701 176.300 -1.220 0.000 0.994 173 D CA 1.506 55.068 54.000 -0.729 0.000 0.830 173 D CB -0.453 39.738 40.800 -1.016 0.000 0.959 173 D HN 0.583 nan 8.370 nan 0.000 0.452 174 H N 0.097 118.776 119.070 -0.653 0.000 2.421 174 H HA -0.023 4.532 4.556 -0.001 0.000 0.298 174 H C 2.339 177.364 175.328 -0.506 0.000 1.087 174 H CA 0.459 56.242 56.048 -0.441 0.000 1.330 174 H CB 0.027 29.757 29.762 -0.053 0.000 1.388 174 H HN 0.032 nan 8.280 nan 0.000 0.526 175 V N 1.069 120.801 119.914 -0.304 0.000 2.307 175 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 175 V C 2.828 178.771 176.094 -0.253 0.000 1.045 175 V CA 1.474 63.454 62.300 -0.533 0.000 1.024 175 V CB -0.911 30.758 31.823 -0.255 0.000 0.651 175 V HN 0.444 nan 8.190 nan 0.000 0.449 176 A N -0.441 122.293 122.820 -0.143 0.000 1.877 176 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 176 A C 1.953 179.629 177.584 0.153 0.000 1.186 176 A CA 1.978 54.010 52.037 -0.009 0.000 0.620 176 A CB -0.770 18.188 19.000 -0.070 0.000 0.822 176 A HN 0.650 nan 8.150 nan 0.000 0.443 177 W N -0.338 120.977 121.300 0.025 0.000 2.374 177 W HA 0.001 4.660 4.660 -0.001 0.000 0.288 177 W C 2.740 179.283 176.519 0.040 0.000 1.218 177 W CA 0.524 57.968 57.345 0.165 0.000 1.245 177 W CB -1.360 28.220 29.460 0.200 0.000 1.126 177 W HN 0.463 nan 8.180 nan 0.000 0.545 178 A N -0.204 122.529 122.820 -0.146 0.000 1.877 178 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 178 A C 1.951 179.463 177.584 -0.121 0.000 1.186 178 A CA 1.411 53.310 52.037 -0.231 0.000 0.620 178 A CB -1.348 17.347 19.000 -0.509 0.000 0.822 178 A HN 0.186 nan 8.150 nan 0.000 0.443 179 F N 0.133 119.976 119.950 -0.179 0.000 2.102 179 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 179 F C 2.829 178.610 175.800 -0.032 0.000 1.105 179 F CA 1.160 59.031 58.000 -0.215 0.000 1.239 179 F CB -0.194 38.655 39.000 -0.253 0.000 0.991 179 F HN 0.280 nan 8.300 nan 0.000 0.474 180 A N -0.122 122.850 122.820 0.252 0.000 1.933 180 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 180 A C 2.209 179.963 177.584 0.283 0.000 1.175 180 A CA 1.672 53.838 52.037 0.214 0.000 0.628 180 A CB -0.762 18.338 19.000 0.168 0.000 0.814 180 A HN 0.344 nan 8.150 nan 0.000 0.444 181 R N -0.590 120.106 120.500 0.328 0.000 2.073 181 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 181 R C 2.003 178.451 176.300 0.247 0.000 1.134 181 R CA 1.558 57.831 56.100 0.288 0.000 0.952 181 R CB -0.147 30.337 30.300 0.307 0.000 0.850 181 R HN 0.234 nan 8.270 nan 0.000 0.433 182 K N 0.322 120.850 120.400 0.214 0.000 2.026 182 K HA -0.063 4.257 4.320 -0.001 0.000 0.208 182 K C 1.999 178.760 176.600 0.268 0.000 1.048 182 K CA 1.477 57.906 56.287 0.236 0.000 0.929 182 K CB -0.475 32.157 32.500 0.221 0.000 0.713 182 K HN 0.269 nan 8.250 nan 0.000 0.439 183 A N 1.518 124.502 122.820 0.273 0.000 1.877 183 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 183 A C 2.096 179.778 177.584 0.164 0.000 1.186 183 A CA 2.161 54.326 52.037 0.213 0.000 0.620 183 A CB -0.888 18.217 19.000 0.175 0.000 0.822 183 A HN 0.497 nan 8.150 nan 0.000 0.443 184 N N -0.228 118.580 118.700 0.180 0.000 2.094 184 N HA -0.250 4.489 4.740 -0.001 0.000 0.191 184 N C 1.776 177.410 175.510 0.208 0.000 1.023 184 N CA 1.948 55.114 53.050 0.194 0.000 0.857 184 N CB -0.263 38.373 38.487 0.249 0.000 1.013 184 N HN 0.669 nan 8.380 nan 0.000 0.426 185 E N -0.342 119.991 120.200 0.222 0.000 2.110 185 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 185 E C 1.397 178.078 176.600 0.136 0.000 0.988 185 E CA 1.012 57.530 56.400 0.196 0.000 0.804 185 E CB -0.061 29.757 29.700 0.197 0.000 0.745 185 E HN 0.503 nan 8.360 nan 0.000 0.458 186 M N -0.734 118.939 119.600 0.122 0.000 2.628 186 M HA 0.122 4.602 4.480 -0.001 0.000 0.232 186 M C 1.081 177.425 176.300 0.073 0.000 1.128 186 M CA 0.844 56.191 55.300 0.078 0.000 1.040 186 M CB 0.816 33.445 32.600 0.048 0.000 1.608 186 M HN 0.428 nan 8.290 nan 0.000 0.507 187 G N 0.012 108.870 108.800 0.096 0.000 2.195 187 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.224 187 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.224 187 G C 0.097 175.058 174.900 0.103 0.000 0.990 187 G CA -0.319 44.838 45.100 0.095 0.000 0.639 187 G HN 0.277 nan 8.290 nan 0.000 0.514 188 V N 1.887 121.855 119.914 0.091 0.000 2.599 188 V HA 0.296 4.416 4.120 -0.001 0.000 0.300 188 V C 0.281 176.411 176.094 0.058 0.000 1.034 188 V CA 0.084 62.422 62.300 0.063 0.000 1.115 188 V CB 1.147 32.994 31.823 0.040 0.000 0.934 188 V HN 0.279 nan 8.190 nan 0.000 0.485 189 D N 4.369 124.782 120.400 0.023 0.000 2.249 189 D HA 0.439 5.078 4.640 -0.001 0.000 0.246 189 D C -0.146 176.099 176.300 -0.091 0.000 1.114 189 D CA 0.025 54.031 54.000 0.010 0.000 0.854 189 D CB 1.338 42.174 40.800 0.060 0.000 1.132 189 D HN 0.360 nan 8.370 nan 0.000 0.461 190 I N 4.048 124.575 120.570 -0.072 0.000 2.328 190 I HA 0.216 4.385 4.170 -0.001 0.000 0.287 190 I C -0.281 175.752 176.117 -0.139 0.000 1.012 190 I CA -0.631 60.576 61.300 -0.156 0.000 1.195 190 I CB 0.929 38.776 38.000 -0.255 0.000 1.350 190 I HN 0.071 nan 8.210 nan 0.000 0.464 191 I N 6.426 126.913 120.570 -0.139 0.000 2.330 191 I HA 0.385 4.555 4.170 -0.001 0.000 0.289 191 I C 0.066 176.124 176.117 -0.099 0.000 1.001 191 I CA -0.457 60.788 61.300 -0.092 0.000 1.193 191 I CB 0.923 38.877 38.000 -0.077 0.000 1.345 191 I HN 0.620 nan 8.210 nan 0.000 0.461 192 Q N 4.325 124.083 119.800 -0.070 0.000 2.194 192 Q HA 0.419 4.758 4.340 -0.001 0.000 0.245 192 Q C 0.092 176.080 176.000 -0.019 0.000 0.993 192 Q CA -0.810 54.961 55.803 -0.055 0.000 0.930 192 Q CB 1.074 29.794 28.738 -0.031 0.000 1.238 192 Q HN 0.468 nan 8.270 nan 0.000 0.486 193 N N -0.477 118.220 118.700 -0.005 0.000 2.721 193 N HA -0.187 4.553 4.740 -0.001 0.000 0.249 193 N C -1.242 174.257 175.510 -0.018 0.000 1.072 193 N CA 0.697 53.749 53.050 0.004 0.000 0.710 193 N CB -1.503 37.000 38.487 0.026 0.000 0.993 193 N HN 0.498 nan 8.380 nan 0.000 0.547 194 C N 0.976 120.250 119.300 -0.043 0.000 2.455 194 C HA 0.342 4.801 4.460 -0.001 0.000 0.321 194 C C 0.201 175.146 174.990 -0.074 0.000 1.102 194 C CA -0.838 58.148 59.018 -0.053 0.000 1.413 194 C CB 0.268 27.974 27.740 -0.056 0.000 1.952 194 C HN 0.318 nan 8.230 nan 0.000 0.428 195 E N 4.350 124.506 120.200 -0.072 0.000 2.146 195 E HA 0.436 4.786 4.350 -0.001 0.000 0.282 195 E C -0.627 175.913 176.600 -0.100 0.000 0.989 195 E CA -0.318 56.029 56.400 -0.088 0.000 0.799 195 E CB 1.348 31.002 29.700 -0.076 0.000 1.088 195 E HN 0.637 nan 8.360 nan 0.000 0.397 196 V N 4.730 124.569 119.914 -0.125 0.000 2.529 196 V HA -0.002 4.118 4.120 -0.001 0.000 0.292 196 V C 1.284 177.284 176.094 -0.155 0.000 1.028 196 V CA 0.920 63.109 62.300 -0.185 0.000 1.074 196 V CB 0.932 32.607 31.823 -0.246 0.000 0.958 196 V HN 0.925 nan 8.190 nan 0.000 0.481 197 T N 0.620 115.078 114.554 -0.160 0.000 3.040 197 T HA 0.543 4.892 4.350 -0.001 0.000 0.266 197 T C 0.518 175.176 174.700 -0.071 0.000 1.005 197 T CA 0.336 62.382 62.100 -0.090 0.000 0.906 197 T CB 0.597 69.430 68.868 -0.060 0.000 1.082 197 T HN 1.110 nan 8.240 nan 0.000 0.531 198 G N 0.139 108.836 108.800 -0.171 0.000 2.356 198 G HA2 0.514 4.474 3.960 -0.001 0.000 0.294 198 G HA3 0.514 4.474 3.960 -0.001 0.000 0.294 198 G C -2.221 172.513 174.900 -0.277 0.000 1.423 198 G CA -1.021 44.047 45.100 -0.053 0.000 0.806 198 G HN 0.156 nan 8.290 nan 0.000 0.527 199 F N -0.605 119.359 119.950 0.023 0.000 2.588 199 F HA 0.675 5.202 4.527 -0.001 0.000 0.314 199 F C 0.183 175.996 175.800 0.023 0.000 1.069 199 F CA -0.894 57.122 58.000 0.028 0.000 0.931 199 F CB 2.405 41.429 39.000 0.039 0.000 1.260 199 F HN 0.210 nan 8.300 nan 0.000 0.465 200 L N 2.865 124.203 121.223 0.192 0.000 2.295 200 L HA 0.542 4.881 4.340 -0.001 0.000 0.285 200 L C -0.752 176.192 176.870 0.122 0.000 1.035 200 L CA -0.631 54.279 54.840 0.118 0.000 0.806 200 L CB 1.577 43.679 42.059 0.071 0.000 1.214 200 L HN 0.605 nan 8.230 nan 0.000 0.426 201 K N 1.380 121.831 120.400 0.085 0.000 2.375 201 K HA 0.211 4.530 4.320 -0.001 0.000 0.249 201 K C 0.069 176.690 176.600 0.036 0.000 0.942 201 K CA -0.718 55.603 56.287 0.056 0.000 0.806 201 K CB 2.518 35.045 32.500 0.045 0.000 1.227 201 K HN 0.553 nan 8.250 nan 0.000 0.430 202 D N 1.232 121.646 120.400 0.023 0.000 2.355 202 D HA -0.000 4.639 4.640 -0.001 0.000 0.233 202 D C 0.792 177.098 176.300 0.010 0.000 0.997 202 D CA 1.141 55.151 54.000 0.016 0.000 0.920 202 D CB 0.032 40.840 40.800 0.013 0.000 1.063 202 D HN 0.560 nan 8.370 nan 0.000 0.465 203 G N -0.298 108.503 108.800 0.002 0.000 3.110 203 G HA2 0.128 4.088 3.960 -0.001 0.000 0.207 203 G HA3 0.128 4.088 3.960 -0.001 0.000 0.207 203 G C 0.534 175.430 174.900 -0.008 0.000 1.841 203 G CA -0.200 44.898 45.100 -0.002 0.000 0.751 203 G HN 0.084 nan 8.290 nan 0.000 0.771 204 E N 0.937 121.126 120.200 -0.019 0.000 2.311 204 E HA 0.179 4.528 4.350 -0.001 0.000 0.198 204 E C -0.180 176.388 176.600 -0.052 0.000 1.115 204 E CA -0.006 56.374 56.400 -0.033 0.000 1.140 204 E CB 0.310 29.988 29.700 -0.036 0.000 1.204 204 E HN 0.283 nan 8.360 nan 0.000 0.446 205 K N 0.683 121.061 120.400 -0.036 0.000 2.376 205 K HA 0.268 4.587 4.320 -0.001 0.000 0.257 205 K C -0.594 175.994 176.600 -0.021 0.000 0.939 205 K CA -0.530 55.731 56.287 -0.043 0.000 0.809 205 K CB 2.145 34.629 32.500 -0.027 0.000 1.121 205 K HN -0.099 nan 8.250 nan 0.000 0.425 206 V N 3.871 123.766 119.914 -0.031 0.000 2.775 206 V HA 0.172 4.291 4.120 -0.001 0.000 0.299 206 V C 0.574 176.698 176.094 0.050 0.000 1.062 206 V CA 1.033 63.349 62.300 0.027 0.000 1.063 206 V CB 1.310 33.158 31.823 0.041 0.000 0.994 206 V HN 1.091 nan 8.190 nan 0.000 0.483 207 T N 1.593 116.196 114.554 0.081 0.000 3.080 207 T HA 0.562 4.911 4.350 -0.001 0.000 0.280 207 T C 0.381 175.128 174.700 0.078 0.000 0.926 207 T CA 0.396 62.536 62.100 0.067 0.000 0.883 207 T CB 0.195 69.092 68.868 0.048 0.000 1.194 207 T HN 1.464 nan 8.240 nan 0.000 0.541 208 G N 0.944 109.806 108.800 0.104 0.000 2.342 208 G HA2 0.519 4.478 3.960 -0.001 0.000 0.297 208 G HA3 0.519 4.478 3.960 -0.001 0.000 0.297 208 G C -1.886 173.046 174.900 0.054 0.000 1.313 208 G CA -0.061 45.086 45.100 0.078 0.000 0.830 208 G HN 1.044 nan 8.290 nan 0.000 0.506 209 V N -2.506 117.385 119.914 -0.039 0.000 2.925 209 V HA 0.906 5.025 4.120 -0.001 0.000 0.311 209 V C -0.709 175.294 176.094 -0.151 0.000 1.104 209 V CA -1.327 60.846 62.300 -0.212 0.000 0.954 209 V CB 1.781 33.412 31.823 -0.321 0.000 1.022 209 V HN 0.841 nan 8.190 nan 0.000 0.427 210 K N 2.555 122.843 120.400 -0.187 0.000 2.143 210 K HA 0.833 5.152 4.320 -0.001 0.000 0.272 210 K C -0.133 176.383 176.600 -0.140 0.000 1.001 210 K CA 0.541 56.757 56.287 -0.118 0.000 0.915 210 K CB 1.329 33.782 32.500 -0.077 0.000 1.047 210 K HN 1.363 nan 8.250 nan 0.000 0.458 211 T N -1.247 113.252 114.554 -0.091 0.000 2.843 211 T HA 0.255 4.604 4.350 -0.001 0.000 0.302 211 T C 0.706 175.373 174.700 -0.054 0.000 1.232 211 T CA -0.190 61.859 62.100 -0.086 0.000 1.009 211 T CB 0.890 69.709 68.868 -0.081 0.000 1.254 211 T HN 0.530 nan 8.240 nan 0.000 0.504 212 T N -0.880 113.646 114.554 -0.048 0.000 3.098 212 T HA 0.100 4.449 4.350 -0.001 0.000 0.266 212 T C 1.180 175.868 174.700 -0.020 0.000 1.145 212 T CA 0.373 62.454 62.100 -0.031 0.000 1.092 212 T CB -0.356 68.495 68.868 -0.028 0.000 0.908 212 T HN 0.690 nan 8.240 nan 0.000 0.526 213 R N 0.775 121.262 120.500 -0.021 0.000 2.546 213 R HA 0.512 4.852 4.340 -0.001 0.000 0.320 213 R C 0.811 177.109 176.300 -0.003 0.000 1.021 213 R CA 0.045 56.140 56.100 -0.008 0.000 1.088 213 R CB 0.817 31.115 30.300 -0.004 0.000 1.278 213 R HN 0.513 nan 8.270 nan 0.000 0.557 214 G N 0.209 109.002 108.800 -0.011 0.000 2.479 214 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 214 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 214 G C -0.561 174.333 174.900 -0.010 0.000 1.295 214 G CA -1.129 43.967 45.100 -0.006 0.000 0.922 214 G HN -0.004 nan 8.290 nan 0.000 0.582 215 T N 0.430 114.980 114.554 -0.006 0.000 2.901 215 T HA 0.547 4.896 4.350 -0.001 0.000 0.301 215 T C 0.556 175.265 174.700 0.014 0.000 1.012 215 T CA 0.508 62.604 62.100 -0.006 0.000 1.135 215 T CB 0.449 69.315 68.868 -0.003 0.000 0.936 215 T HN 0.580 nan 8.240 nan 0.000 0.539 216 I N 3.568 124.151 120.570 0.021 0.000 2.478 216 I HA 0.350 4.520 4.170 -0.001 0.000 0.287 216 I C -0.248 175.910 176.117 0.070 0.000 1.042 216 I CA -0.739 60.602 61.300 0.070 0.000 1.067 216 I CB 1.545 39.610 38.000 0.109 0.000 1.233 216 I HN 0.345 nan 8.210 nan 0.000 0.431 217 L N 5.323 126.587 121.223 0.069 0.000 2.439 217 L HA 0.858 5.197 4.340 -0.001 0.000 0.259 217 L C 0.216 177.141 176.870 0.092 0.000 1.129 217 L CA -0.496 54.381 54.840 0.061 0.000 0.803 217 L CB 1.323 43.401 42.059 0.031 0.000 1.161 217 L HN 0.722 nan 8.230 nan 0.000 0.462 218 A N 0.053 122.924 122.820 0.085 0.000 2.577 218 A HA 0.543 4.862 4.320 -0.001 0.000 0.297 218 A C 0.326 177.962 177.584 0.085 0.000 1.060 218 A CA 0.031 52.131 52.037 0.105 0.000 0.697 218 A CB 1.122 20.197 19.000 0.125 0.000 1.281 218 A HN 0.807 nan 8.150 nan 0.000 0.402 219 G N 0.569 109.419 108.800 0.083 0.000 2.402 219 G HA2 0.189 4.149 3.960 -0.001 0.000 0.216 219 G HA3 0.189 4.149 3.960 -0.001 0.000 0.216 219 G C 0.570 175.523 174.900 0.088 0.000 1.162 219 G CA 1.014 46.155 45.100 0.069 0.000 0.777 219 G HN 0.673 nan 8.290 nan 0.000 0.539 220 K N -0.993 119.478 120.400 0.119 0.000 2.502 220 K HA 0.589 4.908 4.320 -0.001 0.000 0.257 220 K C -1.773 174.935 176.600 0.179 0.000 0.938 220 K CA -0.629 55.763 56.287 0.175 0.000 0.819 220 K CB 3.419 36.065 32.500 0.243 0.000 1.333 220 K HN -0.086 nan 8.250 nan 0.000 0.434 221 V N 1.459 121.493 119.914 0.199 0.000 2.588 221 V HA 0.679 4.799 4.120 -0.001 0.000 0.304 221 V C -1.026 175.219 176.094 0.253 0.000 1.042 221 V CA -0.799 61.622 62.300 0.202 0.000 0.877 221 V CB 1.701 33.659 31.823 0.225 0.000 0.996 221 V HN 0.901 nan 8.190 nan 0.000 0.425 222 A N 5.670 128.625 122.820 0.225 0.000 2.318 222 A HA 0.866 5.186 4.320 -0.001 0.000 0.317 222 A C -0.923 176.775 177.584 0.190 0.000 1.159 222 A CA -0.540 51.635 52.037 0.230 0.000 0.799 222 A CB 0.891 19.997 19.000 0.177 0.000 1.194 222 A HN 0.804 nan 8.150 nan 0.000 0.479 223 L N 2.296 123.644 121.223 0.209 0.000 2.257 223 L HA 0.580 4.920 4.340 -0.001 0.000 0.290 223 L C 0.598 177.571 176.870 0.171 0.000 1.044 223 L CA -0.253 54.709 54.840 0.205 0.000 0.810 223 L CB 1.614 43.822 42.059 0.247 0.000 1.193 223 L HN 0.818 nan 8.230 nan 0.000 0.425 224 A N 2.404 125.299 122.820 0.125 0.000 3.253 224 A HA 0.507 4.826 4.320 -0.001 0.000 0.290 224 A C 0.852 178.473 177.584 0.061 0.000 0.950 224 A CA -0.198 51.902 52.037 0.105 0.000 0.986 224 A CB 0.237 19.285 19.000 0.080 0.000 1.104 224 A HN 0.818 nan 8.150 nan 0.000 0.481 225 G N -0.512 108.341 108.800 0.089 0.000 3.337 225 G HA2 0.478 4.438 3.960 -0.001 0.000 0.246 225 G HA3 0.478 4.438 3.960 -0.001 0.000 0.246 225 G C 1.063 176.026 174.900 0.106 0.000 1.131 225 G CA 0.928 46.077 45.100 0.082 0.000 0.773 225 G HN 1.657 nan 8.290 nan 0.000 0.544 226 A N 0.218 123.083 122.820 0.074 0.000 5.213 226 A HA -0.262 4.058 4.320 -0.001 0.000 0.347 226 A C 2.475 180.094 177.584 0.059 0.000 1.682 226 A CA 2.459 54.526 52.037 0.050 0.000 0.701 226 A CB -1.565 17.419 19.000 -0.027 0.000 1.474 226 A HN 1.405 nan 8.150 nan 0.000 0.405 227 G N -2.509 106.311 108.800 0.034 0.000 2.462 227 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.220 227 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.220 227 G C 0.890 175.735 174.900 -0.093 0.000 1.121 227 G CA 1.781 46.832 45.100 -0.082 0.000 0.758 227 G HN 0.983 nan 8.290 nan 0.000 0.559 228 H N -0.230 118.903 119.070 0.106 0.000 2.524 228 H HA 0.320 4.875 4.556 -0.001 0.000 0.280 228 H C 2.307 177.691 175.328 0.094 0.000 1.018 228 H CA 0.311 56.450 56.048 0.152 0.000 1.165 228 H CB 0.609 30.428 29.762 0.095 0.000 1.411 228 H HN 0.224 nan 8.280 nan 0.000 0.569 229 S N -0.521 115.262 115.700 0.138 0.000 2.399 229 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 229 S C 2.173 176.785 174.600 0.020 0.000 1.022 229 S CA 1.230 59.484 58.200 0.091 0.000 0.983 229 S CB 0.006 63.254 63.200 0.080 0.000 0.803 229 S HN 0.424 nan 8.310 nan 0.000 0.480 230 S N 1.258 116.965 115.700 0.011 0.000 2.382 230 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 230 S C 2.006 176.580 174.600 -0.043 0.000 1.027 230 S CA 0.972 59.144 58.200 -0.047 0.000 0.991 230 S CB -0.378 62.813 63.200 -0.015 0.000 0.823 230 S HN 0.347 nan 8.310 nan 0.000 0.469 231 V N 1.683 121.614 119.914 0.028 0.000 2.343 231 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 231 V C 2.243 178.364 176.094 0.044 0.000 1.051 231 V CA 1.288 63.605 62.300 0.029 0.000 1.036 231 V CB -0.609 31.258 31.823 0.072 0.000 0.654 231 V HN 0.326 nan 8.190 nan 0.000 0.451 232 L N 0.339 121.608 121.223 0.077 0.000 2.027 232 L HA -0.021 4.318 4.340 -0.001 0.000 0.206 232 L C 2.639 179.503 176.870 -0.010 0.000 1.074 232 L CA 2.258 57.193 54.840 0.158 0.000 0.745 232 L CB -1.635 40.544 42.059 0.198 0.000 0.898 232 L HN 0.298 nan 8.230 nan 0.000 0.433 233 A N -0.868 121.812 122.820 -0.233 0.000 1.908 233 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 233 A C 2.337 179.613 177.584 -0.514 0.000 1.181 233 A CA 1.953 53.545 52.037 -0.741 0.000 0.627 233 A CB -0.627 17.733 19.000 -1.066 0.000 0.818 233 A HN 0.525 nan 8.150 nan 0.000 0.445 234 E N -0.244 119.795 120.200 -0.268 0.000 2.110 234 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 234 E C 1.931 178.494 176.600 -0.062 0.000 0.988 234 E CA 0.969 57.280 56.400 -0.149 0.000 0.804 234 E CB -0.205 29.443 29.700 -0.087 0.000 0.745 234 E HN 0.639 nan 8.360 nan 0.000 0.458 235 L N 0.218 121.449 121.223 0.014 0.000 2.083 235 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 235 L C 2.525 179.453 176.870 0.097 0.000 1.083 235 L CA 1.111 56.041 54.840 0.151 0.000 0.752 235 L CB -0.358 41.921 42.059 0.368 0.000 0.899 235 L HN 0.223 nan 8.230 nan 0.000 0.433 236 A N -0.591 122.116 122.820 -0.188 0.000 2.167 236 A HA 0.200 4.519 4.320 -0.001 0.000 0.214 236 A C 1.590 179.133 177.584 -0.068 0.000 1.151 236 A CA 0.808 52.601 52.037 -0.407 0.000 0.735 236 A CB -0.399 18.248 19.000 -0.589 0.000 0.802 236 A HN 0.527 nan 8.150 nan 0.000 0.467 237 G N -1.113 107.663 108.800 -0.039 0.000 2.248 237 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.263 237 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.263 237 G C -0.132 174.833 174.900 0.109 0.000 1.082 237 G CA 0.305 45.413 45.100 0.012 0.000 0.863 237 G HN 1.578 nan 8.290 nan 0.000 0.495 238 F N -1.919 117.973 119.950 -0.096 0.000 2.643 238 F HA 0.854 5.380 4.527 -0.001 0.000 0.314 238 F C -0.264 175.501 175.800 -0.058 0.000 1.096 238 F CA -1.780 56.174 58.000 -0.076 0.000 0.953 238 F CB 1.101 40.047 39.000 -0.090 0.000 1.345 238 F HN 0.061 nan 8.300 nan 0.000 0.468 239 E N 2.265 122.465 120.200 -0.001 0.000 2.266 239 E HA 0.537 4.886 4.350 -0.001 0.000 0.277 239 E C -1.253 175.304 176.600 -0.072 0.000 1.018 239 E CA -0.732 55.613 56.400 -0.090 0.000 0.840 239 E CB 2.260 31.954 29.700 -0.009 0.000 1.082 239 E HN 0.560 nan 8.360 nan 0.000 0.395 240 L N 4.061 125.190 121.223 -0.156 0.000 2.381 240 L HA 0.322 4.662 4.340 -0.001 0.000 0.274 240 L C -2.149 174.637 176.870 -0.139 0.000 0.988 240 L CA -1.943 52.836 54.840 -0.102 0.000 0.824 240 L CB 2.301 44.283 42.059 -0.128 0.000 1.263 240 L HN 0.371 nan 8.230 nan 0.000 0.410 241 P HA 0.218 nan 4.420 nan 0.000 0.214 241 P C -0.694 176.454 177.300 -0.253 0.000 1.826 241 P CA 0.010 62.923 63.100 -0.312 0.000 0.977 241 P CB -0.434 30.871 31.700 -0.659 0.000 1.930 242 I N -2.698 117.786 120.570 -0.143 0.000 3.067 242 I HA 0.651 4.820 4.170 -0.001 0.000 0.312 242 I C -0.706 175.361 176.117 -0.083 0.000 1.073 242 I CA -1.212 60.035 61.300 -0.088 0.000 1.016 242 I CB 2.147 40.113 38.000 -0.056 0.000 1.227 242 I HN -0.208 nan 8.210 nan 0.000 0.456 243 Q N 1.766 121.516 119.800 -0.083 0.000 2.389 243 Q HA 0.503 4.843 4.340 -0.001 0.000 0.277 243 Q C -1.493 174.306 176.000 -0.335 0.000 1.082 243 Q CA -0.764 54.926 55.803 -0.189 0.000 0.810 243 Q CB 2.528 31.183 28.738 -0.139 0.000 1.374 243 Q HN 0.796 nan 8.270 nan 0.000 0.422 244 S N 1.748 117.138 115.700 -0.517 0.000 2.449 244 S HA 0.574 5.043 4.470 -0.001 0.000 0.310 244 S C -0.813 173.339 174.600 -0.745 0.000 1.096 244 S CA -0.616 57.220 58.200 -0.607 0.000 1.095 244 S CB 0.643 63.304 63.200 -0.899 0.000 1.007 244 S HN 0.345 nan 8.310 nan 0.000 0.474 245 H N 1.689 120.576 119.070 -0.304 0.000 2.747 245 H HA 0.432 4.988 4.556 -0.001 0.000 0.371 245 H C -2.821 172.351 175.328 -0.260 0.000 1.161 245 H CA -2.075 53.805 56.048 -0.280 0.000 1.167 245 H CB 1.626 31.236 29.762 -0.254 0.000 1.732 245 H HN 0.266 nan 8.280 nan 0.000 0.544 246 P HA 0.076 nan 4.420 nan 0.000 0.271 246 P C -0.701 176.532 177.300 -0.112 0.000 1.216 246 P CA -0.339 62.697 63.100 -0.107 0.000 0.776 246 P CB 0.681 32.315 31.700 -0.111 0.000 0.881 247 L N 2.924 124.101 121.223 -0.076 0.000 2.410 247 L HA 0.395 4.734 4.340 -0.001 0.000 0.270 247 L C -0.739 176.070 176.870 -0.100 0.000 0.983 247 L CA -0.353 54.435 54.840 -0.085 0.000 0.822 247 L CB 1.807 43.839 42.059 -0.045 0.000 1.285 247 L HN 0.313 nan 8.230 nan 0.000 0.409 248 Q N 2.889 122.593 119.800 -0.161 0.000 2.226 248 Q HA 0.910 5.250 4.340 -0.001 0.000 0.256 248 Q C -0.994 174.772 176.000 -0.391 0.000 0.962 248 Q CA -0.711 54.933 55.803 -0.264 0.000 0.887 248 Q CB 2.216 30.817 28.738 -0.228 0.000 1.282 248 Q HN 0.861 nan 8.270 nan 0.000 0.449 249 A N 1.186 123.564 122.820 -0.737 0.000 2.583 249 A HA 0.872 5.191 4.320 -0.001 0.000 0.289 249 A C -1.796 175.073 177.584 -1.191 0.000 1.151 249 A CA -0.620 50.879 52.037 -0.897 0.000 0.695 249 A CB 1.266 19.756 19.000 -0.849 0.000 1.290 249 A HN 0.578 nan 8.150 nan 0.000 0.419 250 L N -2.054 118.652 121.223 -0.861 0.000 2.671 250 L HA 0.934 5.273 4.340 -0.001 0.000 0.259 250 L C -0.703 176.121 176.870 -0.076 0.000 1.021 250 L CA -0.868 53.713 54.840 -0.432 0.000 0.871 250 L CB 1.442 43.376 42.059 -0.209 0.000 1.472 250 L HN 1.287 nan 8.230 nan 0.000 0.410 251 V N -1.864 118.166 119.914 0.193 0.000 3.001 251 V HA 0.968 5.087 4.120 -0.001 0.000 0.314 251 V C 0.300 176.462 176.094 0.113 0.000 1.099 251 V CA 0.178 62.587 62.300 0.182 0.000 0.989 251 V CB 1.248 33.233 31.823 0.270 0.000 1.040 251 V HN 1.274 nan 8.190 nan 0.000 0.434 252 S N 1.237 116.981 115.700 0.074 0.000 2.666 252 S HA 0.544 5.014 4.470 -0.001 0.000 0.279 252 S C 0.141 174.800 174.600 0.099 0.000 1.149 252 S CA -0.246 58.019 58.200 0.109 0.000 1.020 252 S CB 1.024 64.302 63.200 0.129 0.000 1.127 252 S HN 1.207 nan 8.310 nan 0.000 0.537 253 E N 0.258 120.511 120.200 0.087 0.000 2.622 253 E HA 0.262 4.612 4.350 -0.001 0.000 0.255 253 E C -0.504 175.945 176.600 -0.253 0.000 1.313 253 E CA -0.656 55.690 56.400 -0.091 0.000 1.011 253 E CB 0.149 29.763 29.700 -0.143 0.000 1.173 253 E HN 0.656 nan 8.360 nan 0.000 0.601 254 L N 1.001 122.024 121.223 -0.333 0.000 2.367 254 L HA 0.280 4.619 4.340 -0.001 0.000 0.275 254 L C -0.379 176.144 176.870 -0.578 0.000 1.129 254 L CA -0.115 54.546 54.840 -0.298 0.000 0.839 254 L CB -0.186 41.763 42.059 -0.182 0.000 1.133 254 L HN 0.393 nan 8.230 nan 0.000 0.453 255 F N 0.427 120.365 119.950 -0.020 0.000 2.593 255 F HA 0.359 4.886 4.527 -0.001 0.000 0.320 255 F C 0.573 176.365 175.800 -0.013 0.000 1.060 255 F CA -0.930 57.064 58.000 -0.009 0.000 0.940 255 F CB 1.309 40.305 39.000 -0.007 0.000 1.268 255 F HN 0.415 nan 8.300 nan 0.000 0.475 256 E N 1.911 122.236 120.200 0.209 0.000 2.459 256 E HA 0.049 4.399 4.350 -0.001 0.000 0.264 256 E C -2.305 174.369 176.600 0.124 0.000 1.055 256 E CA -1.354 55.117 56.400 0.119 0.000 0.957 256 E CB 0.012 29.775 29.700 0.105 0.000 0.952 256 E HN 0.132 nan 8.360 nan 0.000 0.448 257 P HA -0.079 nan 4.420 nan 0.000 0.265 257 P C 0.188 177.543 177.300 0.093 0.000 1.222 257 P CA 0.414 63.559 63.100 0.074 0.000 0.767 257 P CB 0.397 32.125 31.700 0.047 0.000 0.801 258 V N 0.070 120.061 119.914 0.128 0.000 3.426 258 V HA 0.269 4.388 4.120 -0.001 0.000 0.271 258 V C 0.142 176.358 176.094 0.204 0.000 1.530 258 V CA 0.390 62.772 62.300 0.138 0.000 1.021 258 V CB -0.405 31.494 31.823 0.126 0.000 0.824 258 V HN 0.427 nan 8.190 nan 0.000 0.432 259 H N 3.318 122.440 119.070 0.087 0.000 2.866 259 H HA 0.622 5.178 4.556 -0.001 0.000 0.287 259 H C -2.235 173.136 175.328 0.071 0.000 1.106 259 H CA -1.973 54.130 56.048 0.092 0.000 1.396 259 H CB 2.278 32.120 29.762 0.133 0.000 1.469 259 H HN 0.144 nan 8.280 nan 0.000 0.500 260 P HA 0.073 nan 4.420 nan 0.000 0.251 260 P C 0.345 177.573 177.300 -0.121 0.000 1.223 260 P CA 0.299 63.372 63.100 -0.045 0.000 0.796 260 P CB 1.109 32.824 31.700 0.025 0.000 1.068 261 T N -1.051 113.359 114.554 -0.240 0.000 2.693 261 T HA 0.439 4.789 4.350 -0.001 0.000 0.278 261 T C -1.113 173.461 174.700 -0.210 0.000 0.994 261 T CA -0.606 61.428 62.100 -0.111 0.000 1.033 261 T CB 1.324 70.251 68.868 0.098 0.000 1.342 261 T HN -0.350 nan 8.240 nan 0.000 0.538 262 V N 2.145 122.063 119.914 0.007 0.000 2.439 262 V HA 0.606 4.725 4.120 -0.001 0.000 0.282 262 V C -0.304 175.937 176.094 0.245 0.000 1.039 262 V CA -0.505 61.852 62.300 0.096 0.000 0.913 262 V CB 1.283 33.153 31.823 0.078 0.000 0.983 262 V HN 0.639 nan 8.190 nan 0.000 0.460 263 V N 6.355 126.494 119.914 0.375 0.000 2.540 263 V HA 0.583 4.703 4.120 -0.001 0.000 0.302 263 V C -0.182 176.127 176.094 0.359 0.000 1.035 263 V CA -0.418 62.120 62.300 0.397 0.000 0.873 263 V CB 1.747 33.920 31.823 0.584 0.000 0.992 263 V HN 0.859 nan 8.190 nan 0.000 0.428 264 M N 3.486 123.262 119.600 0.293 0.000 2.393 264 M HA 0.594 5.074 4.480 -0.001 0.000 0.299 264 M C -0.689 175.783 176.300 0.288 0.000 1.103 264 M CA -0.393 55.092 55.300 0.308 0.000 0.910 264 M CB 2.357 35.097 32.600 0.234 0.000 1.659 264 M HN 0.554 nan 8.290 nan 0.000 0.445 265 S N 0.825 116.725 115.700 0.332 0.000 2.672 265 S HA 0.422 4.891 4.470 -0.001 0.000 0.291 265 S C -0.106 174.733 174.600 0.399 0.000 1.145 265 S CA -0.646 57.761 58.200 0.346 0.000 1.013 265 S CB 0.935 64.348 63.200 0.355 0.000 1.017 265 S HN 0.781 nan 8.310 nan 0.000 0.487 266 N N 2.553 121.438 118.700 0.307 0.000 2.250 266 N HA -0.007 4.732 4.740 -0.001 0.000 0.181 266 N C 1.367 176.927 175.510 0.083 0.000 1.017 266 N CA 0.962 54.112 53.050 0.167 0.000 0.866 266 N CB -0.384 38.152 38.487 0.081 0.000 0.985 266 N HN 0.752 nan 8.380 nan 0.000 0.429 267 H N -0.184 118.885 119.070 -0.001 0.000 2.403 267 H HA 0.189 4.744 4.556 -0.001 0.000 0.298 267 H C 0.050 175.236 175.328 -0.237 0.000 1.059 267 H CA 0.704 56.643 56.048 -0.182 0.000 1.363 267 H CB 0.476 30.083 29.762 -0.259 0.000 1.410 267 H HN 0.049 nan 8.280 nan 0.000 0.528 268 I N 1.817 122.276 120.570 -0.185 0.000 2.503 268 I HA 0.027 4.197 4.170 -0.001 0.000 0.277 268 I C -0.230 175.907 176.117 0.034 0.000 1.078 268 I CA -0.184 61.037 61.300 -0.132 0.000 1.184 268 I CB 0.875 38.737 38.000 -0.229 0.000 1.353 268 I HN 0.197 nan 8.210 nan 0.000 0.490 269 H N 6.287 125.320 119.070 -0.061 0.000 3.015 269 H HA 0.463 5.018 4.556 -0.001 0.000 0.268 269 H C -1.173 174.135 175.328 -0.033 0.000 1.113 269 H CA 0.025 56.065 56.048 -0.013 0.000 1.479 269 H CB 1.054 30.805 29.762 -0.017 0.000 1.493 269 H HN 0.360 nan 8.280 nan 0.000 0.486 270 V N 6.617 126.411 119.914 -0.201 0.000 3.225 270 V HA 0.346 4.466 4.120 -0.001 0.000 0.293 270 V C -2.010 174.022 176.094 -0.104 0.000 1.405 270 V CA -0.645 61.464 62.300 -0.317 0.000 1.038 270 V CB 2.430 34.190 31.823 -0.105 0.000 1.123 270 V HN 0.751 nan 8.190 nan 0.000 0.447 271 Y N 2.994 123.275 120.300 -0.032 0.000 2.504 271 Y HA 0.919 5.468 4.550 -0.001 0.000 0.344 271 Y C -0.923 175.014 175.900 0.062 0.000 1.023 271 Y CA -1.241 56.896 58.100 0.061 0.000 1.020 271 Y CB 1.907 40.399 38.460 0.054 0.000 1.282 271 Y HN 0.671 nan 8.280 nan 0.000 0.454 272 V N 2.239 122.326 119.914 0.289 0.000 3.077 272 V HA 0.838 4.957 4.120 -0.001 0.000 0.299 272 V C -1.359 174.897 176.094 0.271 0.000 1.276 272 V CA 0.077 62.488 62.300 0.185 0.000 0.993 272 V CB 2.297 34.146 31.823 0.042 0.000 1.076 272 V HN 1.369 nan 8.190 nan 0.000 0.434 273 S N 4.398 120.197 115.700 0.165 0.000 2.651 273 S HA 0.696 5.165 4.470 -0.001 0.000 0.279 273 S C -1.103 173.535 174.600 0.064 0.000 1.148 273 S CA -0.748 57.489 58.200 0.062 0.000 0.837 273 S CB 2.032 65.236 63.200 0.006 0.000 1.138 273 S HN 1.067 nan 8.310 nan 0.000 0.478 274 Q N 0.837 120.637 119.800 -0.001 0.000 2.348 274 Q HA 0.654 4.994 4.340 -0.001 0.000 0.265 274 Q C -0.273 175.732 176.000 0.008 0.000 0.998 274 Q CA -0.848 54.970 55.803 0.025 0.000 0.831 274 Q CB 1.409 30.187 28.738 0.067 0.000 1.251 274 Q HN 1.007 nan 8.270 nan 0.000 0.456 275 A N 2.389 125.221 122.820 0.020 0.000 2.386 275 A HA -0.005 4.314 4.320 -0.001 0.000 0.246 275 A C 0.507 178.121 177.584 0.051 0.000 1.089 275 A CA 0.201 52.258 52.037 0.034 0.000 0.790 275 A CB 0.227 19.242 19.000 0.025 0.000 1.042 275 A HN 1.074 nan 8.150 nan 0.000 0.497 276 H N 0.112 119.181 119.070 -0.002 0.000 2.422 276 H HA -0.139 4.416 4.556 -0.001 0.000 0.298 276 H C 1.756 177.092 175.328 0.013 0.000 1.098 276 H CA 2.444 58.494 56.048 0.003 0.000 1.315 276 H CB 0.120 29.882 29.762 -0.000 0.000 1.382 276 H HN 0.719 nan 8.280 nan 0.000 0.523 277 K N -1.089 119.289 120.400 -0.038 0.000 2.283 277 K HA -0.047 4.273 4.320 -0.001 0.000 0.202 277 K C 0.955 177.495 176.600 -0.099 0.000 1.048 277 K CA 1.062 57.304 56.287 -0.075 0.000 0.948 277 K CB 0.110 32.622 32.500 0.019 0.000 0.742 277 K HN 0.568 nan 8.250 nan 0.000 0.458 278 G N 1.016 109.779 108.800 -0.061 0.000 2.205 278 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.180 278 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.180 278 G C -0.426 174.496 174.900 0.037 0.000 1.004 278 G CA 0.083 45.170 45.100 -0.022 0.000 0.670 278 G HN 0.437 nan 8.290 nan 0.000 0.496 279 E N 1.982 122.196 120.200 0.024 0.000 2.313 279 E HA 0.525 4.875 4.350 -0.001 0.000 0.272 279 E C 0.142 176.762 176.600 0.033 0.000 1.038 279 E CA -0.686 55.742 56.400 0.047 0.000 0.863 279 E CB 1.214 30.938 29.700 0.039 0.000 1.060 279 E HN 0.370 nan 8.360 nan 0.000 0.402 280 L N 1.805 123.024 121.223 -0.006 0.000 2.397 280 L HA 0.250 4.589 4.340 -0.001 0.000 0.271 280 L C -0.150 176.701 176.870 -0.031 0.000 1.148 280 L CA -0.761 54.018 54.840 -0.102 0.000 0.825 280 L CB 0.984 42.828 42.059 -0.359 0.000 1.117 280 L HN 0.322 nan 8.230 nan 0.000 0.456 281 V N 4.730 124.642 119.914 -0.004 0.000 2.444 281 V HA 0.514 4.634 4.120 -0.001 0.000 0.294 281 V C -0.192 175.915 176.094 0.022 0.000 1.022 281 V CA -0.366 61.968 62.300 0.055 0.000 0.850 281 V CB 1.729 33.605 31.823 0.089 0.000 0.992 281 V HN 0.770 nan 8.190 nan 0.000 0.426 282 M N 3.813 123.386 119.600 -0.045 0.000 2.501 282 M HA 0.851 5.330 4.480 -0.001 0.000 0.293 282 M C -0.343 175.795 176.300 -0.269 0.000 1.192 282 M CA -0.178 55.037 55.300 -0.141 0.000 0.886 282 M CB 2.499 34.984 32.600 -0.191 0.000 1.710 282 M HN 0.806 nan 8.290 nan 0.000 0.457 283 G N 1.288 109.761 108.800 -0.546 0.000 2.721 283 G HA2 0.912 4.872 3.960 -0.001 0.000 0.296 283 G HA3 0.912 4.872 3.960 -0.001 0.000 0.296 283 G C -1.886 172.173 174.900 -1.402 0.000 1.383 283 G CA -0.070 44.592 45.100 -0.730 0.000 0.788 283 G HN 1.045 nan 8.290 nan 0.000 0.500 284 A N -1.551 120.771 122.820 -0.829 0.000 4.729 284 A HA 0.922 5.242 4.320 -0.001 0.000 0.170 284 A C 0.653 178.166 177.584 -0.118 0.000 0.741 284 A CA 0.405 51.990 52.037 -0.754 0.000 0.936 284 A CB 0.042 18.691 19.000 -0.585 0.000 1.982 284 A HN 2.057 nan 8.150 nan 0.000 0.938 285 G N -0.398 108.436 108.800 0.057 0.000 2.606 285 G HA2 0.478 4.437 3.960 -0.001 0.000 0.252 285 G HA3 0.478 4.437 3.960 -0.001 0.000 0.252 285 G C 0.038 174.936 174.900 -0.003 0.000 1.206 285 G CA -0.349 44.865 45.100 0.189 0.000 0.861 285 G HN 0.606 nan 8.290 nan 0.000 0.561 286 I N -0.084 120.443 120.570 -0.071 0.000 2.938 286 I HA 0.002 4.171 4.170 -0.001 0.000 0.285 286 I C -0.000 175.990 176.117 -0.211 0.000 1.182 286 I CA -0.106 61.083 61.300 -0.186 0.000 1.388 286 I CB 0.759 38.555 38.000 -0.340 0.000 1.390 286 I HN 0.407 nan 8.210 nan 0.000 0.600 287 D N 2.053 122.286 120.400 -0.279 0.000 2.304 287 D HA 0.069 4.708 4.640 -0.001 0.000 0.250 287 D C 0.803 176.808 176.300 -0.492 0.000 1.107 287 D CA 0.037 53.800 54.000 -0.395 0.000 0.885 287 D CB 1.132 41.568 40.800 -0.607 0.000 1.192 287 D HN 0.467 nan 8.370 nan 0.000 0.436 288 S N 1.358 116.859 115.700 -0.333 0.000 2.527 288 S HA -0.041 4.428 4.470 -0.001 0.000 0.222 288 S C 0.557 175.140 174.600 -0.028 0.000 0.985 288 S CA -0.110 57.947 58.200 -0.238 0.000 0.921 288 S CB -0.460 62.689 63.200 -0.085 0.000 0.772 288 S HN 0.539 nan 8.310 nan 0.000 0.529 289 Y N 1.177 121.564 120.300 0.145 0.000 2.326 289 Y HA 0.661 5.210 4.550 -0.001 0.000 0.324 289 Y C -0.016 176.004 175.900 0.199 0.000 1.291 289 Y CA -1.946 56.250 58.100 0.160 0.000 1.348 289 Y CB -0.234 38.281 38.460 0.091 0.000 1.294 289 Y HN -0.187 nan 8.280 nan 0.000 0.525 290 N N 0.615 119.450 118.700 0.224 0.000 2.454 290 N HA 0.454 5.193 4.740 -0.001 0.000 0.260 290 N C -0.282 175.298 175.510 0.117 0.000 1.218 290 N CA 0.542 53.578 53.050 -0.022 0.000 0.904 290 N CB 1.003 39.468 38.487 -0.036 0.000 1.065 290 N HN 1.015 nan 8.380 nan 0.000 0.462 291 G N 0.621 109.372 108.800 -0.081 0.000 2.750 291 G HA2 0.361 4.320 3.960 -0.001 0.000 0.298 291 G HA3 0.361 4.320 3.960 -0.001 0.000 0.298 291 G C -1.199 173.630 174.900 -0.120 0.000 1.412 291 G CA -0.517 44.624 45.100 0.069 0.000 1.078 291 G HN 0.532 nan 8.290 nan 0.000 0.573 292 Y N 1.384 121.686 120.300 0.003 0.000 2.660 292 Y HA 0.284 4.833 4.550 -0.001 0.000 0.254 292 Y C 2.105 178.021 175.900 0.027 0.000 1.176 292 Y CA 0.225 58.304 58.100 -0.035 0.000 1.195 292 Y CB 1.672 40.089 38.460 -0.072 0.000 1.190 292 Y HN 0.681 nan 8.280 nan 0.000 0.535 293 G N -0.615 108.294 108.800 0.182 0.000 2.813 293 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.209 293 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.209 293 G C 0.656 175.638 174.900 0.138 0.000 1.150 293 G CA 0.105 45.299 45.100 0.157 0.000 0.785 293 G HN 0.412 nan 8.290 nan 0.000 0.535 294 Q N -0.978 118.892 119.800 0.117 0.000 2.494 294 Q HA -0.211 4.129 4.340 -0.001 0.000 0.272 294 Q C 0.247 176.323 176.000 0.128 0.000 1.145 294 Q CA 1.302 57.179 55.803 0.123 0.000 0.943 294 Q CB -1.906 26.923 28.738 0.152 0.000 1.338 294 Q HN 0.894 nan 8.270 nan 0.000 0.492 295 R N -2.331 118.233 120.500 0.106 0.000 2.712 295 R HA 0.832 5.171 4.340 -0.001 0.000 0.272 295 R C -0.519 175.840 176.300 0.099 0.000 1.032 295 R CA -0.388 55.774 56.100 0.103 0.000 0.874 295 R CB 1.208 31.578 30.300 0.118 0.000 1.256 295 R HN 0.087 nan 8.270 nan 0.000 0.468 296 G N -0.226 108.625 108.800 0.085 0.000 2.682 296 G HA2 0.625 4.584 3.960 -0.001 0.000 0.303 296 G HA3 0.625 4.584 3.960 -0.001 0.000 0.303 296 G C -1.524 173.421 174.900 0.074 0.000 1.341 296 G CA -0.546 44.617 45.100 0.106 0.000 0.784 296 G HN 0.720 nan 8.290 nan 0.000 0.497 297 A N -0.742 122.096 122.820 0.030 0.000 2.371 297 A HA 0.556 4.876 4.320 -0.001 0.000 0.257 297 A C 0.590 178.100 177.584 -0.124 0.000 1.089 297 A CA -0.285 51.736 52.037 -0.026 0.000 0.794 297 A CB 0.419 19.375 19.000 -0.072 0.000 1.029 297 A HN 1.083 nan 8.150 nan 0.000 0.488 298 F N 1.544 121.421 119.950 -0.122 0.000 2.407 298 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 298 F C 2.095 177.840 175.800 -0.092 0.000 1.097 298 F CA 2.205 60.153 58.000 -0.087 0.000 1.422 298 F CB -0.396 38.597 39.000 -0.011 0.000 1.067 298 F HN 0.893 nan 8.300 nan 0.000 0.539 299 H N -2.280 116.774 119.070 -0.027 0.000 2.456 299 H HA -0.094 4.462 4.556 -0.001 0.000 0.296 299 H C 2.003 177.229 175.328 -0.171 0.000 1.079 299 H CA 1.549 57.539 56.048 -0.096 0.000 1.322 299 H CB -1.439 28.324 29.762 0.001 0.000 1.388 299 H HN 0.167 nan 8.280 nan 0.000 0.538 300 V N 1.317 120.958 119.914 -0.454 0.000 2.332 300 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 300 V C 2.415 178.318 176.094 -0.318 0.000 1.055 300 V CA 1.684 63.809 62.300 -0.293 0.000 1.038 300 V CB -0.425 31.217 31.823 -0.303 0.000 0.651 300 V HN 0.449 nan 8.190 nan 0.000 0.450 301 I N 0.040 120.319 120.570 -0.484 0.000 2.202 301 I HA -0.205 3.964 4.170 -0.001 0.000 0.242 301 I C 2.496 178.314 176.117 -0.499 0.000 1.091 301 I CA 1.654 62.617 61.300 -0.561 0.000 1.368 301 I CB -1.345 36.133 38.000 -0.870 0.000 1.058 301 I HN 0.450 nan 8.210 nan 0.000 0.410 302 E N 0.846 120.704 120.200 -0.569 0.000 2.110 302 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 302 E C 2.055 178.565 176.600 -0.151 0.000 0.988 302 E CA 1.260 57.488 56.400 -0.287 0.000 0.804 302 E CB -0.097 29.510 29.700 -0.155 0.000 0.745 302 E HN 0.568 nan 8.360 nan 0.000 0.458 303 E N 0.735 120.858 120.200 -0.129 0.000 2.106 303 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 303 E C 2.263 178.811 176.600 -0.086 0.000 0.984 303 E CA 1.187 57.547 56.400 -0.067 0.000 0.806 303 E CB -0.058 29.628 29.700 -0.024 0.000 0.750 303 E HN 0.361 nan 8.360 nan 0.000 0.458 304 Q N 0.298 120.012 119.800 -0.142 0.000 2.230 304 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 304 Q C 2.040 177.978 176.000 -0.103 0.000 0.963 304 Q CA 0.857 56.569 55.803 -0.151 0.000 0.866 304 Q CB -0.095 28.494 28.738 -0.248 0.000 0.931 304 Q HN 0.201 nan 8.270 nan 0.000 0.452 305 M N 1.159 120.694 119.600 -0.109 0.000 2.117 305 M HA -0.105 4.374 4.480 -0.001 0.000 0.262 305 M C 2.389 178.682 176.300 -0.011 0.000 1.065 305 M CA 1.710 56.979 55.300 -0.053 0.000 1.114 305 M CB -1.084 31.481 32.600 -0.059 0.000 1.361 305 M HN 0.449 nan 8.290 nan 0.000 0.408 306 A N 0.365 123.172 122.820 -0.022 0.000 1.908 306 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 306 A C 2.453 180.038 177.584 0.002 0.000 1.181 306 A CA 2.294 54.327 52.037 -0.007 0.000 0.627 306 A CB -0.938 18.055 19.000 -0.012 0.000 0.818 306 A HN 0.493 nan 8.150 nan 0.000 0.445 307 A N -0.208 122.610 122.820 -0.003 0.000 1.877 307 A HA 0.157 4.477 4.320 -0.001 0.000 0.216 307 A C 2.536 180.150 177.584 0.050 0.000 1.186 307 A CA 2.218 54.259 52.037 0.007 0.000 0.620 307 A CB -1.093 17.901 19.000 -0.009 0.000 0.822 307 A HN 1.090 nan 8.150 nan 0.000 0.443 308 A N -0.646 122.231 122.820 0.095 0.000 1.902 308 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 308 A C 2.207 179.942 177.584 0.252 0.000 1.181 308 A CA 1.853 54.045 52.037 0.259 0.000 0.623 308 A CB -0.893 18.252 19.000 0.242 0.000 0.818 308 A HN 0.424 nan 8.150 nan 0.000 0.443 309 V N 0.158 120.149 119.914 0.128 0.000 2.548 309 V HA -0.162 3.958 4.120 -0.001 0.000 0.249 309 V C 2.483 178.579 176.094 0.003 0.000 1.055 309 V CA 1.841 64.188 62.300 0.078 0.000 1.065 309 V CB -0.672 31.181 31.823 0.049 0.000 0.681 309 V HN 0.492 nan 8.190 nan 0.000 0.462 310 E N 0.023 120.215 120.200 -0.013 0.000 2.047 310 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 310 E C 2.185 178.710 176.600 -0.126 0.000 0.987 310 E CA 1.027 57.394 56.400 -0.055 0.000 0.799 310 E CB -0.255 29.422 29.700 -0.038 0.000 0.752 310 E HN 0.330 nan 8.360 nan 0.000 0.449 311 L N -0.390 120.721 121.223 -0.186 0.000 2.093 311 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 311 L C 0.736 177.143 176.870 -0.771 0.000 1.085 311 L CA 1.302 55.860 54.840 -0.471 0.000 0.755 311 L CB -0.455 41.240 42.059 -0.606 0.000 0.904 311 L HN -0.014 nan 8.230 nan 0.000 0.435 312 F N -0.884 118.895 119.950 -0.285 0.000 2.564 312 F HA 0.350 4.877 4.527 -0.001 0.000 0.368 312 F C -1.558 173.991 175.800 -0.418 0.000 1.127 312 F CA -1.796 55.873 58.000 -0.552 0.000 1.170 312 F CB 0.541 38.756 39.000 -1.310 0.000 1.397 312 F HN -0.121 nan 8.300 nan 0.000 0.493 313 P HA -0.175 nan 4.420 nan 0.000 0.219 313 P C 2.014 179.262 177.300 -0.087 0.000 1.146 313 P CA 1.261 64.304 63.100 -0.095 0.000 0.808 313 P CB 0.408 32.054 31.700 -0.090 0.000 0.779 314 I N -1.987 118.493 120.570 -0.150 0.000 2.614 314 I HA -0.175 3.994 4.170 -0.001 0.000 0.258 314 I C 0.939 177.065 176.117 0.015 0.000 1.189 314 I CA 0.973 62.212 61.300 -0.101 0.000 1.462 314 I CB -0.101 37.826 38.000 -0.122 0.000 1.092 314 I HN -0.175 nan 8.210 nan 0.000 0.442 315 F N 1.065 120.949 119.950 -0.109 0.000 2.802 315 F HA 0.141 4.667 4.527 -0.001 0.000 0.300 315 F C 2.405 178.110 175.800 -0.158 0.000 1.168 315 F CA 0.158 58.050 58.000 -0.180 0.000 1.433 315 F CB -1.671 37.240 39.000 -0.148 0.000 1.115 315 F HN 0.083 nan 8.300 nan 0.000 0.582 316 A N 0.784 123.636 122.820 0.053 0.000 1.917 316 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 316 A C 2.113 179.664 177.584 -0.056 0.000 1.182 316 A CA 1.473 53.514 52.037 0.005 0.000 0.633 316 A CB -0.440 18.556 19.000 -0.006 0.000 0.819 316 A HN 0.349 nan 8.150 nan 0.000 0.448 317 R N -0.816 119.613 120.500 -0.118 0.000 2.633 317 R HA 0.439 4.778 4.340 -0.001 0.000 0.348 317 R C 0.180 176.184 176.300 -0.494 0.000 1.100 317 R CA 0.199 56.154 56.100 -0.241 0.000 1.068 317 R CB 0.236 30.473 30.300 -0.106 0.000 1.351 317 R HN 0.435 nan 8.270 nan 0.000 0.575 318 A N 0.951 123.522 122.820 -0.415 0.000 2.425 318 A HA 0.172 4.492 4.320 -0.001 0.000 0.242 318 A C -0.579 176.764 177.584 -0.401 0.000 1.077 318 A CA 0.091 51.885 52.037 -0.405 0.000 0.781 318 A CB 0.093 18.854 19.000 -0.398 0.000 1.020 318 A HN 0.385 nan 8.150 nan 0.000 0.494 319 H N -0.397 118.787 119.070 0.191 0.000 2.524 319 H HA 0.454 5.009 4.556 -0.001 0.000 0.353 319 H C -0.394 174.992 175.328 0.096 0.000 1.136 319 H CA -0.880 55.241 56.048 0.122 0.000 1.193 319 H CB 1.366 31.200 29.762 0.120 0.000 1.558 319 H HN 0.364 nan 8.280 nan 0.000 0.515 320 V N 3.422 123.448 119.914 0.187 0.000 2.529 320 V HA -0.092 4.027 4.120 -0.001 0.000 0.292 320 V C 0.759 176.947 176.094 0.157 0.000 1.028 320 V CA 0.298 62.683 62.300 0.142 0.000 1.074 320 V CB 0.599 32.508 31.823 0.142 0.000 0.958 320 V HN 0.642 nan 8.190 nan 0.000 0.481 321 L N 5.134 126.441 121.223 0.140 0.000 2.388 321 L HA 0.445 4.784 4.340 -0.001 0.000 0.209 321 L C 0.879 177.825 176.870 0.127 0.000 1.061 321 L CA 1.119 56.030 54.840 0.118 0.000 0.834 321 L CB 0.029 42.149 42.059 0.101 0.000 1.029 321 L HN 0.685 nan 8.230 nan 0.000 0.473 322 R N -0.816 119.788 120.500 0.173 0.000 2.579 322 R HA 0.465 4.805 4.340 -0.001 0.000 0.260 322 R C -1.382 175.091 176.300 0.289 0.000 1.103 322 R CA 0.211 56.448 56.100 0.228 0.000 0.942 322 R CB 1.254 31.709 30.300 0.258 0.000 1.251 322 R HN 0.208 nan 8.270 nan 0.000 0.450 323 T N -0.321 114.392 114.554 0.264 0.000 2.930 323 T HA 0.855 5.204 4.350 -0.001 0.000 0.290 323 T C -0.766 174.129 174.700 0.326 0.000 1.052 323 T CA -0.652 61.542 62.100 0.158 0.000 1.017 323 T CB 1.466 70.383 68.868 0.082 0.000 1.137 323 T HN 0.705 nan 8.240 nan 0.000 0.511 324 W N -0.490 120.846 121.300 0.060 0.000 2.874 324 W HA 0.815 5.475 4.660 -0.001 0.000 0.403 324 W C -0.817 175.731 176.519 0.048 0.000 1.144 324 W CA -1.009 56.373 57.345 0.061 0.000 1.175 324 W CB 0.608 30.109 29.460 0.068 0.000 1.483 324 W HN 1.025 nan 8.180 nan 0.000 0.591 325 G N -0.575 108.385 108.800 0.267 0.000 2.708 325 G HA2 0.676 4.635 3.960 -0.001 0.000 0.289 325 G HA3 0.676 4.635 3.960 -0.001 0.000 0.289 325 G C -1.279 173.773 174.900 0.253 0.000 1.416 325 G CA -0.195 44.977 45.100 0.119 0.000 0.829 325 G HN 1.284 nan 8.290 nan 0.000 0.480 326 G N -1.570 107.312 108.800 0.137 0.000 3.135 326 G HA2 0.631 4.590 3.960 -0.001 0.000 0.278 326 G HA3 0.631 4.590 3.960 -0.001 0.000 0.278 326 G C -1.402 173.514 174.900 0.027 0.000 1.302 326 G CA -0.780 44.385 45.100 0.109 0.000 0.880 326 G HN 0.713 nan 8.290 nan 0.000 0.574 327 I N 1.412 121.975 120.570 -0.012 0.000 2.493 327 I HA 0.314 4.483 4.170 -0.001 0.000 0.279 327 I C -0.331 175.724 176.117 -0.103 0.000 1.045 327 I CA -0.915 60.320 61.300 -0.108 0.000 1.106 327 I CB 1.800 39.703 38.000 -0.163 0.000 1.216 327 I HN 0.331 nan 8.210 nan 0.000 0.459 328 V N 2.258 122.117 119.914 -0.091 0.000 2.427 328 V HA 0.526 4.646 4.120 -0.001 0.000 0.286 328 V C -0.395 175.667 176.094 -0.054 0.000 1.034 328 V CA -0.503 61.773 62.300 -0.039 0.000 0.893 328 V CB 1.530 33.350 31.823 -0.004 0.000 0.982 328 V HN 0.682 nan 8.190 nan 0.000 0.452 329 D N 3.301 123.688 120.400 -0.021 0.000 2.396 329 D HA 0.372 5.011 4.640 -0.001 0.000 0.225 329 D C 0.342 176.673 176.300 0.052 0.000 1.121 329 D CA -0.101 53.885 54.000 -0.024 0.000 0.853 329 D CB 1.457 42.250 40.800 -0.011 0.000 1.043 329 D HN 0.796 nan 8.370 nan 0.000 0.500 330 T N -0.571 114.034 114.554 0.085 0.000 2.945 330 T HA 0.680 5.030 4.350 -0.001 0.000 0.286 330 T C 0.457 175.216 174.700 0.100 0.000 1.025 330 T CA -0.716 61.474 62.100 0.149 0.000 1.039 330 T CB 1.678 70.709 68.868 0.272 0.000 1.068 330 T HN 0.461 nan 8.240 nan 0.000 0.497 331 T N -0.379 114.233 114.554 0.096 0.000 2.949 331 T HA 0.425 4.774 4.350 -0.001 0.000 0.287 331 T C 1.557 176.328 174.700 0.118 0.000 1.034 331 T CA -1.185 60.953 62.100 0.062 0.000 1.018 331 T CB 1.157 70.097 68.868 0.119 0.000 1.135 331 T HN 0.499 nan 8.240 nan 0.000 0.532 332 M N 1.308 120.981 119.600 0.121 0.000 2.279 332 M HA -0.028 4.452 4.480 -0.001 0.000 0.264 332 M C 1.175 177.615 176.300 0.234 0.000 1.062 332 M CA 1.514 56.921 55.300 0.179 0.000 1.099 332 M CB -1.022 31.674 32.600 0.159 0.000 1.394 332 M HN 0.833 nan 8.290 nan 0.000 0.426 333 D N -0.508 120.003 120.400 0.186 0.000 2.349 333 D HA 0.282 4.921 4.640 -0.001 0.000 0.214 333 D C 0.845 177.016 176.300 -0.215 0.000 1.063 333 D CA 0.615 54.628 54.000 0.021 0.000 0.847 333 D CB -0.185 40.555 40.800 -0.099 0.000 0.933 333 D HN 0.231 nan 8.370 nan 0.000 0.513 334 A N -0.910 121.767 122.820 -0.238 0.000 2.816 334 A HA -0.195 4.124 4.320 -0.001 0.000 0.270 334 A C 0.573 178.053 177.584 -0.173 0.000 1.413 334 A CA 0.989 52.826 52.037 -0.333 0.000 0.866 334 A CB -2.313 16.151 19.000 -0.894 0.000 1.032 334 A HN 0.312 nan 8.150 nan 0.000 0.642 335 S N 0.857 116.481 115.700 -0.126 0.000 2.593 335 S HA 0.721 5.190 4.470 -0.001 0.000 0.297 335 S C -1.982 172.469 174.600 -0.248 0.000 1.112 335 S CA -0.891 57.214 58.200 -0.159 0.000 1.043 335 S CB 1.728 64.934 63.200 0.009 0.000 1.054 335 S HN 0.471 nan 8.310 nan 0.000 0.516 336 P HA 0.381 nan 4.420 nan 0.000 0.275 336 P C -1.032 176.047 177.300 -0.370 0.000 1.266 336 P CA -0.402 62.210 63.100 -0.813 0.000 0.793 336 P CB 0.569 30.991 31.700 -2.129 0.000 1.074 337 I N 0.890 121.331 120.570 -0.215 0.000 2.439 337 I HA 0.360 4.529 4.170 -0.001 0.000 0.283 337 I C -0.298 175.840 176.117 0.035 0.000 1.023 337 I CA -0.538 60.777 61.300 0.024 0.000 1.100 337 I CB 0.980 39.054 38.000 0.124 0.000 1.238 337 I HN 0.105 nan 8.210 nan 0.000 0.445 338 I N 5.390 126.006 120.570 0.076 0.000 2.521 338 I HA 0.424 4.593 4.170 -0.001 0.000 0.277 338 I C -0.216 175.987 176.117 0.143 0.000 1.054 338 I CA -0.031 61.346 61.300 0.128 0.000 1.117 338 I CB 1.572 39.641 38.000 0.115 0.000 1.217 338 I HN 0.421 nan 8.210 nan 0.000 0.469 339 S N 4.541 120.334 115.700 0.155 0.000 2.550 339 S HA 0.565 5.034 4.470 -0.001 0.000 0.270 339 S C -0.829 173.860 174.600 0.148 0.000 1.145 339 S CA -0.827 57.455 58.200 0.137 0.000 0.852 339 S CB 1.589 64.859 63.200 0.116 0.000 1.119 339 S HN 0.464 nan 8.310 nan 0.000 0.465 340 K N 1.206 121.682 120.400 0.126 0.000 2.180 340 K HA 0.468 4.787 4.320 -0.001 0.000 0.251 340 K C 0.426 176.954 176.600 -0.120 0.000 1.014 340 K CA -0.201 56.113 56.287 0.046 0.000 0.913 340 K CB 0.621 33.156 32.500 0.057 0.000 1.008 340 K HN 0.759 nan 8.250 nan 0.000 0.490 341 T N -2.637 111.733 114.554 -0.307 0.000 2.883 341 T HA 0.350 4.700 4.350 -0.001 0.000 0.284 341 T C -2.127 172.362 174.700 -0.352 0.000 1.041 341 T CA -1.638 60.176 62.100 -0.476 0.000 1.007 341 T CB 1.261 69.487 68.868 -1.071 0.000 1.220 341 T HN 0.227 nan 8.240 nan 0.000 0.552 342 P HA 0.317 nan 4.420 nan 0.000 0.237 342 P C -0.350 176.828 177.300 -0.204 0.000 1.178 342 P CA 0.343 63.330 63.100 -0.188 0.000 0.766 342 P CB -0.199 31.445 31.700 -0.093 0.000 0.876 343 I N -0.079 120.303 120.570 -0.314 0.000 2.321 343 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 343 I C 0.505 176.455 176.117 -0.278 0.000 0.998 343 I CA -0.950 60.198 61.300 -0.253 0.000 1.227 343 I CB 1.034 38.882 38.000 -0.254 0.000 1.368 343 I HN -0.248 nan 8.210 nan 0.000 0.466 344 Q N 5.936 125.622 119.800 -0.190 0.000 2.286 344 Q HA 0.018 4.357 4.340 -0.001 0.000 0.290 344 Q C 0.373 176.241 176.000 -0.220 0.000 1.049 344 Q CA 0.893 56.590 55.803 -0.176 0.000 0.923 344 Q CB 0.155 28.836 28.738 -0.094 0.000 1.183 344 Q HN 0.560 nan 8.270 nan 0.000 0.383 345 N N 0.890 119.408 118.700 -0.304 0.000 2.909 345 N HA -0.226 4.514 4.740 -0.001 0.000 0.242 345 N C -1.230 173.975 175.510 -0.507 0.000 0.975 345 N CA 0.979 53.853 53.050 -0.292 0.000 0.921 345 N CB -1.410 37.048 38.487 -0.049 0.000 1.112 345 N HN 0.483 nan 8.380 nan 0.000 0.581 346 L N 1.105 121.913 121.223 -0.691 0.000 2.296 346 L HA 0.520 4.860 4.340 -0.001 0.000 0.286 346 L C -0.872 175.520 176.870 -0.795 0.000 1.023 346 L CA -0.744 53.766 54.840 -0.550 0.000 0.812 346 L CB 0.647 42.480 42.059 -0.375 0.000 1.223 346 L HN 0.052 nan 8.230 nan 0.000 0.421 347 Y N 3.494 123.763 120.300 -0.051 0.000 2.524 347 Y HA 0.742 5.292 4.550 -0.001 0.000 0.344 347 Y C -0.431 175.483 175.900 0.023 0.000 1.012 347 Y CA -0.911 57.170 58.100 -0.030 0.000 1.068 347 Y CB 2.157 40.622 38.460 0.008 0.000 1.249 347 Y HN 0.350 nan 8.280 nan 0.000 0.468 348 V N 2.534 122.563 119.914 0.192 0.000 2.686 348 V HA 0.547 4.667 4.120 -0.001 0.000 0.306 348 V C -1.676 174.548 176.094 0.216 0.000 1.065 348 V CA -0.559 61.870 62.300 0.214 0.000 0.894 348 V CB 1.895 33.882 31.823 0.273 0.000 1.004 348 V HN 0.882 nan 8.190 nan 0.000 0.424 349 N N 5.113 123.951 118.700 0.230 0.000 2.442 349 N HA 0.817 5.557 4.740 -0.001 0.000 0.274 349 N C -0.738 174.944 175.510 0.287 0.000 1.002 349 N CA 0.085 53.300 53.050 0.276 0.000 0.910 349 N CB 1.480 40.149 38.487 0.303 0.000 1.244 349 N HN 1.089 nan 8.380 nan 0.000 0.492 350 C N 0.302 119.759 119.300 0.262 0.000 3.266 350 C HA 0.874 5.334 4.460 -0.001 0.000 0.369 350 C C 1.280 176.343 174.990 0.121 0.000 1.580 350 C CA -0.112 59.040 59.018 0.223 0.000 1.165 350 C CB 0.679 28.507 27.740 0.146 0.000 1.835 350 C HN 1.019 nan 8.230 nan 0.000 0.433 351 G N -0.450 108.405 108.800 0.093 0.000 2.175 351 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.265 351 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.265 351 G C 0.274 175.169 174.900 -0.009 0.000 0.979 351 G CA 1.079 46.194 45.100 0.025 0.000 0.663 351 G HN 1.155 nan 8.290 nan 0.000 0.533 352 W N 0.579 121.899 121.300 0.034 0.000 2.465 352 W HA 0.326 4.985 4.660 -0.001 0.000 0.268 352 W C 2.264 178.829 176.519 0.077 0.000 1.242 352 W CA 1.665 59.039 57.345 0.049 0.000 1.248 352 W CB -0.204 29.307 29.460 0.086 0.000 1.118 352 W HN 1.059 nan 8.180 nan 0.000 0.587 353 G N 0.788 109.739 108.800 0.251 0.000 2.602 353 G HA2 -0.498 3.462 3.960 -0.001 0.000 0.310 353 G HA3 -0.498 3.462 3.960 -0.001 0.000 0.310 353 G C 1.034 176.042 174.900 0.179 0.000 1.183 353 G CA 2.192 47.405 45.100 0.189 0.000 0.979 353 G HN 0.363 nan 8.290 nan 0.000 0.545 354 T N -1.444 113.226 114.554 0.194 0.000 3.129 354 T HA 0.479 4.828 4.350 -0.001 0.000 0.251 354 T C 1.683 176.501 174.700 0.197 0.000 1.117 354 T CA 1.245 63.438 62.100 0.154 0.000 1.034 354 T CB 0.469 69.417 68.868 0.134 0.000 0.968 354 T HN 1.770 nan 8.240 nan 0.000 0.526 355 G N -0.126 108.848 108.800 0.289 0.000 3.735 355 G HA2 0.463 4.422 3.960 -0.001 0.000 0.283 355 G HA3 0.463 4.422 3.960 -0.001 0.000 0.283 355 G C 1.113 176.291 174.900 0.463 0.000 1.007 355 G CA 0.045 45.356 45.100 0.353 0.000 0.821 355 G HN 0.471 nan 8.290 nan 0.000 0.505 356 G N 0.531 109.559 108.800 0.380 0.000 2.511 356 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.217 356 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.217 356 G C 1.314 176.311 174.900 0.162 0.000 1.133 356 G CA 0.576 45.786 45.100 0.183 0.000 0.792 356 G HN 0.326 nan 8.290 nan 0.000 0.539 357 F N 2.801 122.818 119.950 0.112 0.000 2.075 357 F HA -0.102 4.425 4.527 -0.001 0.000 0.297 357 F C 2.770 178.728 175.800 0.263 0.000 1.113 357 F CA 2.063 60.154 58.000 0.151 0.000 1.218 357 F CB -0.129 38.959 39.000 0.146 0.000 0.984 357 F HN 0.247 nan 8.300 nan 0.000 0.472 358 K N -0.282 120.229 120.400 0.185 0.000 2.211 358 K HA -0.002 4.318 4.320 -0.001 0.000 0.203 358 K C 2.046 178.809 176.600 0.270 0.000 1.050 358 K CA 1.380 57.779 56.287 0.186 0.000 0.945 358 K CB -1.194 31.430 32.500 0.207 0.000 0.732 358 K HN 0.338 nan 8.250 nan 0.000 0.451 359 G N 0.908 109.746 108.800 0.064 0.000 2.776 359 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.209 359 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.209 359 G C 1.008 175.464 174.900 -0.740 0.000 1.145 359 G CA 0.566 45.399 45.100 -0.445 0.000 0.791 359 G HN 0.310 nan 8.290 nan 0.000 0.530 360 T N 2.086 116.339 114.554 -0.502 0.000 2.652 360 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 360 T C 0.261 174.539 174.700 -0.703 0.000 1.039 360 T CA 1.625 63.334 62.100 -0.652 0.000 1.153 360 T CB -0.796 67.811 68.868 -0.435 0.000 0.863 360 T HN 0.272 nan 8.240 nan 0.000 0.428 361 P HA -0.028 nan 4.420 nan 0.000 0.215 361 P C 1.706 178.732 177.300 -0.456 0.000 1.153 361 P CA 1.194 64.040 63.100 -0.423 0.000 0.853 361 P CB -0.459 30.881 31.700 -0.600 0.000 0.788 362 G N -0.218 108.295 108.800 -0.478 0.000 2.408 362 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 362 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 362 G C 1.638 176.326 174.900 -0.353 0.000 1.150 362 G CA 0.848 45.702 45.100 -0.411 0.000 0.776 362 G HN 0.309 nan 8.290 nan 0.000 0.542 363 A N 0.948 123.445 122.820 -0.538 0.000 1.877 363 A HA 0.169 4.489 4.320 -0.001 0.000 0.216 363 A C 2.701 180.096 177.584 -0.315 0.000 1.186 363 A CA 2.108 53.865 52.037 -0.467 0.000 0.620 363 A CB -1.084 17.163 19.000 -1.256 0.000 0.822 363 A HN 0.494 nan 8.150 nan 0.000 0.443 364 G N -2.123 106.458 108.800 -0.365 0.000 2.408 364 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 364 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 364 G C 1.561 176.431 174.900 -0.051 0.000 1.150 364 G CA 1.164 46.184 45.100 -0.133 0.000 0.776 364 G HN 0.588 nan 8.290 nan 0.000 0.542 365 Y N 2.135 122.131 120.300 -0.506 0.000 2.133 365 Y HA -0.192 4.357 4.550 -0.001 0.000 0.287 365 Y C 3.269 179.006 175.900 -0.271 0.000 1.134 365 Y CA 2.591 60.302 58.100 -0.647 0.000 1.133 365 Y CB -0.190 37.700 38.460 -0.949 0.000 0.987 365 Y HN 0.283 nan 8.280 nan 0.000 0.502 366 T N -1.464 113.076 114.554 -0.022 0.000 2.857 366 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 366 T C 1.764 176.479 174.700 0.026 0.000 1.048 366 T CA 1.119 63.202 62.100 -0.028 0.000 1.139 366 T CB -0.778 68.054 68.868 -0.060 0.000 0.874 366 T HN 0.292 nan 8.240 nan 0.000 0.455 367 L N 2.066 123.292 121.223 0.004 0.000 2.017 367 L HA 0.260 4.599 4.340 -0.001 0.000 0.208 367 L C 2.902 179.745 176.870 -0.045 0.000 1.073 367 L CA 1.724 56.565 54.840 0.002 0.000 0.745 367 L CB -1.410 40.660 42.059 0.019 0.000 0.894 367 L HN 0.357 nan 8.230 nan 0.000 0.432 368 A N -1.279 121.532 122.820 -0.015 0.000 1.892 368 A HA -0.331 3.988 4.320 -0.001 0.000 0.218 368 A C 2.429 179.909 177.584 -0.172 0.000 1.188 368 A CA 2.005 54.028 52.037 -0.024 0.000 0.631 368 A CB -1.181 17.903 19.000 0.140 0.000 0.822 368 A HN 0.725 nan 8.150 nan 0.000 0.447 369 H N -0.108 118.874 119.070 -0.147 0.000 2.321 369 H HA -0.108 4.447 4.556 -0.001 0.000 0.300 369 H C 2.036 177.288 175.328 -0.127 0.000 1.087 369 H CA 2.135 58.097 56.048 -0.144 0.000 1.319 369 H CB -0.386 29.418 29.762 0.070 0.000 1.379 369 H HN 0.429 nan 8.280 nan 0.000 0.501 370 T N 1.299 115.889 114.554 0.060 0.000 2.788 370 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 370 T C 2.366 176.817 174.700 -0.414 0.000 1.044 370 T CA 1.408 63.474 62.100 -0.056 0.000 1.139 370 T CB -0.117 68.734 68.868 -0.028 0.000 0.867 370 T HN 0.285 nan 8.240 nan 0.000 0.454 371 I N 0.988 121.213 120.570 -0.576 0.000 2.233 371 I HA -0.089 4.081 4.170 -0.001 0.000 0.243 371 I C 2.917 178.750 176.117 -0.474 0.000 1.093 371 I CA 0.944 61.732 61.300 -0.852 0.000 1.380 371 I CB -0.439 37.248 38.000 -0.522 0.000 1.067 371 I HN 0.175 nan 8.210 nan 0.000 0.413 372 A N -0.045 122.516 122.820 -0.431 0.000 1.902 372 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 372 A C 2.111 179.458 177.584 -0.396 0.000 1.181 372 A CA 1.584 53.353 52.037 -0.446 0.000 0.623 372 A CB -0.874 17.657 19.000 -0.782 0.000 0.818 372 A HN 0.474 nan 8.150 nan 0.000 0.443 373 H N -2.044 116.800 119.070 -0.377 0.000 2.563 373 H HA 0.029 4.585 4.556 -0.001 0.000 0.264 373 H C 0.124 175.382 175.328 -0.116 0.000 0.957 373 H CA 0.648 56.543 56.048 -0.255 0.000 1.173 373 H CB 0.142 29.712 29.762 -0.321 0.000 1.420 373 H HN 0.545 nan 8.280 nan 0.000 0.551 374 D N 1.566 121.973 120.400 0.011 0.000 2.701 374 D HA -0.209 4.430 4.640 -0.001 0.000 0.235 374 D C -0.360 176.025 176.300 0.142 0.000 1.155 374 D CA 1.071 55.150 54.000 0.132 0.000 0.649 374 D CB -0.802 40.084 40.800 0.143 0.000 1.050 374 D HN 0.623 nan 8.370 nan 0.000 0.425 375 E N -0.841 119.431 120.200 0.120 0.000 2.422 375 E HA 0.251 4.600 4.350 -0.001 0.000 0.289 375 E C -2.779 173.894 176.600 0.123 0.000 0.985 375 E CA -1.716 54.751 56.400 0.112 0.000 0.812 375 E CB 1.505 31.264 29.700 0.098 0.000 1.226 375 E HN -0.089 nan 8.360 nan 0.000 0.419 376 P HA -0.025 nan 4.420 nan 0.000 0.268 376 P C -0.419 176.918 177.300 0.062 0.000 1.205 376 P CA -0.004 63.159 63.100 0.105 0.000 0.771 376 P CB 0.443 32.186 31.700 0.072 0.000 0.858 377 H N 2.556 121.545 119.070 -0.136 0.000 2.913 377 H HA -0.072 4.483 4.556 -0.001 0.000 0.365 377 H C 1.436 176.636 175.328 -0.214 0.000 1.155 377 H CA 0.646 56.382 56.048 -0.519 0.000 1.417 377 H CB 0.923 30.329 29.762 -0.593 0.000 1.386 377 H HN 0.319 nan 8.280 nan 0.000 0.614 378 K N 2.903 123.085 120.400 -0.363 0.000 2.113 378 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 378 K C 2.115 178.775 176.600 0.100 0.000 1.047 378 K CA 1.673 57.897 56.287 -0.104 0.000 0.928 378 K CB -0.332 32.067 32.500 -0.169 0.000 0.716 378 K HN 0.644 nan 8.250 nan 0.000 0.446 379 L N 1.061 122.487 121.223 0.339 0.000 2.156 379 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 379 L C 1.870 178.868 176.870 0.214 0.000 1.095 379 L CA 1.179 56.137 54.840 0.196 0.000 0.770 379 L CB -0.626 41.475 42.059 0.071 0.000 0.914 379 L HN 0.423 nan 8.230 nan 0.000 0.439 380 N N 0.373 119.191 118.700 0.195 0.000 2.299 380 N HA 0.007 4.747 4.740 -0.001 0.000 0.187 380 N C 1.594 177.192 175.510 0.147 0.000 1.099 380 N CA 0.792 53.996 53.050 0.257 0.000 0.867 380 N CB 0.176 38.769 38.487 0.176 0.000 0.974 380 N HN 0.154 nan 8.380 nan 0.000 0.477 381 A N 2.129 124.977 122.820 0.048 0.000 1.940 381 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 381 A C -0.218 177.302 177.584 -0.107 0.000 1.176 381 A CA 1.153 53.180 52.037 -0.017 0.000 0.631 381 A CB -1.386 17.592 19.000 -0.038 0.000 0.814 381 A HN 0.312 nan 8.150 nan 0.000 0.446 382 P HA -0.012 nan 4.420 nan 0.000 0.233 382 P C 0.160 177.084 177.300 -0.626 0.000 1.167 382 P CA 0.625 63.458 63.100 -0.444 0.000 0.770 382 P CB -0.129 31.212 31.700 -0.598 0.000 0.837 383 F N -0.528 119.367 119.950 -0.090 0.000 2.668 383 F HA 0.389 4.915 4.527 -0.001 0.000 0.297 383 F C 1.318 177.078 175.800 -0.067 0.000 1.124 383 F CA -1.093 56.829 58.000 -0.131 0.000 1.353 383 F CB -0.936 37.942 39.000 -0.203 0.000 0.992 383 F HN -0.189 nan 8.300 nan 0.000 0.524 384 A N 0.336 123.179 122.820 0.038 0.000 2.425 384 A HA 0.214 4.534 4.320 -0.001 0.000 0.242 384 A C 1.599 179.241 177.584 0.097 0.000 1.077 384 A CA -0.335 51.739 52.037 0.061 0.000 0.781 384 A CB 0.312 19.324 19.000 0.021 0.000 1.020 384 A HN 0.499 nan 8.150 nan 0.000 0.494 385 L N 0.338 121.650 121.223 0.149 0.000 2.051 385 L HA -0.258 4.082 4.340 -0.001 0.000 0.214 385 L C 2.232 179.240 176.870 0.229 0.000 1.076 385 L CA 1.908 56.887 54.840 0.231 0.000 0.758 385 L CB -0.383 41.775 42.059 0.166 0.000 0.890 385 L HN 0.808 nan 8.230 nan 0.000 0.433 386 E N -0.273 119.990 120.200 0.106 0.000 2.265 386 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 386 E C 2.015 178.629 176.600 0.023 0.000 0.996 386 E CA 0.656 57.097 56.400 0.069 0.000 0.832 386 E CB -0.306 29.409 29.700 0.025 0.000 0.756 386 E HN 0.447 nan 8.360 nan 0.000 0.491 387 R N 0.329 120.785 120.500 -0.073 0.000 2.159 387 R HA -0.155 4.184 4.340 -0.001 0.000 0.237 387 R C 1.441 177.550 176.300 -0.319 0.000 1.131 387 R CA 1.351 57.306 56.100 -0.242 0.000 0.982 387 R CB -0.890 29.173 30.300 -0.396 0.000 0.868 387 R HN 0.235 nan 8.270 nan 0.000 0.453 388 F N 1.644 121.596 119.950 0.004 0.000 2.325 388 F HA 0.032 4.559 4.527 -0.001 0.000 0.299 388 F C 2.651 178.459 175.800 0.013 0.000 1.090 388 F CA 1.348 59.351 58.000 0.005 0.000 1.392 388 F CB -0.197 38.808 39.000 0.008 0.000 1.053 388 F HN 0.187 nan 8.300 nan 0.000 0.521 389 E N 0.173 120.457 120.200 0.141 0.000 2.140 389 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 389 E C 2.227 178.856 176.600 0.049 0.000 0.973 389 E CA 1.369 57.823 56.400 0.090 0.000 0.829 389 E CB -0.044 29.703 29.700 0.080 0.000 0.781 389 E HN 0.381 nan 8.360 nan 0.000 0.466 390 T N -2.735 111.834 114.554 0.025 0.000 2.867 390 T HA 0.045 4.394 4.350 -0.001 0.000 0.268 390 T C 1.608 176.322 174.700 0.024 0.000 1.057 390 T CA 1.323 63.432 62.100 0.015 0.000 1.136 390 T CB -0.060 68.809 68.868 0.001 0.000 0.874 390 T HN 0.371 nan 8.240 nan 0.000 0.466 391 G N 0.508 109.315 108.800 0.011 0.000 2.176 391 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.232 391 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.232 391 G C 0.018 174.925 174.900 0.012 0.000 0.986 391 G CA 0.228 45.337 45.100 0.014 0.000 0.643 391 G HN 0.864 nan 8.290 nan 0.000 0.522 392 H N 0.829 119.834 119.070 -0.108 0.000 2.923 392 H HA 0.618 5.173 4.556 -0.001 0.000 0.251 392 H C 0.688 175.871 175.328 -0.242 0.000 1.741 392 H CA -0.543 55.439 56.048 -0.110 0.000 1.387 392 H CB -0.370 29.340 29.762 -0.088 0.000 1.740 392 H HN 0.203 nan 8.280 nan 0.000 0.544 393 L N 3.805 124.771 121.223 -0.429 0.000 2.453 393 L HA 0.202 4.542 4.340 -0.001 0.000 0.261 393 L C 0.241 176.596 176.870 -0.857 0.000 1.179 393 L CA 0.201 54.707 54.840 -0.556 0.000 0.813 393 L CB 0.795 42.660 42.059 -0.324 0.000 1.110 393 L HN 0.590 nan 8.230 nan 0.000 0.466 394 I N 1.998 122.026 120.570 -0.902 0.000 2.555 394 I HA 0.164 4.333 4.170 -0.001 0.000 0.275 394 I C -0.465 174.933 176.117 -1.198 0.000 1.082 394 I CA -0.380 60.055 61.300 -1.443 0.000 1.167 394 I CB 0.802 38.321 38.000 -0.802 0.000 1.312 394 I HN 0.453 nan 8.210 nan 0.000 0.493 395 D N 6.122 125.780 120.400 -1.238 0.000 2.339 395 D HA 0.086 4.725 4.640 -0.001 0.000 0.241 395 D C 0.258 176.379 176.300 -0.299 0.000 1.183 395 D CA 0.185 53.912 54.000 -0.454 0.000 0.859 395 D CB 1.177 41.940 40.800 -0.061 0.000 1.067 395 D HN 0.410 nan 8.370 nan 0.000 0.484 396 E N 2.695 122.757 120.200 -0.230 0.000 2.609 396 E HA 0.018 4.368 4.350 -0.001 0.000 0.208 396 E C 0.590 177.148 176.600 -0.069 0.000 1.013 396 E CA -0.226 56.151 56.400 -0.038 0.000 1.093 396 E CB 0.252 30.017 29.700 0.108 0.000 1.129 396 E HN 0.580 nan 8.360 nan 0.000 0.450 397 H N 0.089 119.125 119.070 -0.057 0.000 2.387 397 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 397 H C 2.178 177.469 175.328 -0.063 0.000 1.090 397 H CA 1.749 57.726 56.048 -0.119 0.000 1.332 397 H CB 0.057 29.733 29.762 -0.145 0.000 1.386 397 H HN 0.314 nan 8.280 nan 0.000 0.516 398 G N 0.329 109.181 108.800 0.088 0.000 2.545 398 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.217 398 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.217 398 G C 1.899 176.775 174.900 -0.039 0.000 1.218 398 G CA 1.225 46.348 45.100 0.037 0.000 0.787 398 G HN 0.530 nan 8.290 nan 0.000 0.571 399 A N 0.737 123.481 122.820 -0.125 0.000 2.014 399 A HA 0.423 4.742 4.320 -0.001 0.000 0.218 399 A C 2.723 180.006 177.584 -0.502 0.000 1.163 399 A CA 1.827 53.624 52.037 -0.400 0.000 0.652 399 A CB -0.560 18.032 19.000 -0.680 0.000 0.808 399 A HN 0.886 nan 8.150 nan 0.000 0.449 400 A N -0.947 121.739 122.820 -0.223 0.000 2.076 400 A HA 0.248 4.568 4.320 -0.001 0.000 0.220 400 A C 1.882 179.469 177.584 0.004 0.000 1.160 400 A CA 1.619 53.643 52.037 -0.022 0.000 0.653 400 A CB -0.925 18.106 19.000 0.052 0.000 0.801 400 A HN 2.027 nan 8.150 nan 0.000 0.455 401 A N -2.697 120.127 122.820 0.007 0.000 2.816 401 A HA -0.113 4.207 4.320 -0.001 0.000 0.270 401 A C 0.317 178.068 177.584 0.279 0.000 1.413 401 A CA 1.133 53.228 52.037 0.096 0.000 0.866 401 A CB -2.369 16.646 19.000 0.026 0.000 1.032 401 A HN 1.110 nan 8.150 nan 0.000 0.642 402 V N -0.684 119.401 119.914 0.285 0.000 2.525 402 V HA 0.684 4.804 4.120 -0.001 0.000 0.299 402 V C 0.624 176.950 176.094 0.388 0.000 1.034 402 V CA -0.626 61.947 62.300 0.454 0.000 0.863 402 V CB 1.443 33.448 31.823 0.303 0.000 0.999 402 V HN 1.460 nan 8.190 nan 0.000 0.423 403 A N 3.780 126.773 122.820 0.288 0.000 2.522 403 A HA 0.437 4.756 4.320 -0.001 0.000 0.256 403 A C -0.023 177.676 177.584 0.191 0.000 1.086 403 A CA 0.388 52.472 52.037 0.079 0.000 0.763 403 A CB -0.419 18.526 19.000 -0.092 0.000 1.024 403 A HN 0.907 nan 8.150 nan 0.000 0.502 404 H N 0.000 119.084 119.070 0.023 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 404 H CB 0.000 29.821 29.762 0.098 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496