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 3ad9_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 GHLIDEH 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 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 2 D N 1.338 121.725 120.400 -0.023 0.000 2.382 2 D HA 0.395 5.035 4.640 -0.001 0.000 0.245 2 D C 0.411 176.715 176.300 0.007 0.000 1.120 2 D CA 0.375 54.373 54.000 -0.003 0.000 0.890 2 D CB 0.617 41.423 40.800 0.009 0.000 1.201 2 D HN 0.478 nan 8.370 nan 0.000 0.433 3 L N 2.065 123.300 121.223 0.019 0.000 2.514 3 L HA 0.021 4.361 4.340 -0.001 0.000 0.280 3 L C 0.548 177.452 176.870 0.058 0.000 1.223 3 L CA -0.082 54.773 54.840 0.025 0.000 0.864 3 L CB 0.066 42.134 42.059 0.014 0.000 1.118 3 L HN 0.151 nan 8.230 nan 0.000 0.494 4 L N 3.887 125.146 121.223 0.061 0.000 2.375 4 L HA 0.357 4.697 4.340 -0.001 0.000 0.271 4 L C -1.814 175.065 176.870 0.015 0.000 1.107 4 L CA -1.904 52.997 54.840 0.101 0.000 0.806 4 L CB 0.289 42.419 42.059 0.119 0.000 1.146 4 L HN 0.416 nan 8.230 nan 0.000 0.447 5 P HA 0.003 nan 4.420 nan 0.000 0.262 5 P C -0.847 176.321 177.300 -0.219 0.000 1.182 5 P CA -0.164 62.875 63.100 -0.101 0.000 0.761 5 P CB 0.232 31.871 31.700 -0.102 0.000 0.795 6 E N 2.990 123.077 120.200 -0.187 0.000 2.366 6 E HA 0.117 4.466 4.350 -0.001 0.000 0.266 6 E C -0.268 176.150 176.600 -0.303 0.000 1.051 6 E CA -0.630 55.637 56.400 -0.221 0.000 0.884 6 E CB 0.449 30.087 29.700 -0.103 0.000 1.006 6 E HN 0.465 nan 8.360 nan 0.000 0.417 7 H N 1.535 120.553 119.070 -0.086 0.000 2.615 7 H HA 0.168 4.724 4.556 -0.001 0.000 0.363 7 H C -1.828 173.405 175.328 -0.158 0.000 1.148 7 H CA -1.726 54.249 56.048 -0.122 0.000 1.401 7 H CB 0.086 29.845 29.762 -0.006 0.000 1.461 7 H HN 0.451 nan 8.280 nan 0.000 0.588 8 P HA -0.019 nan 4.420 nan 0.000 0.266 8 P C 0.748 178.024 177.300 -0.040 0.000 1.195 8 P CA 0.172 63.226 63.100 -0.077 0.000 0.768 8 P CB 0.770 32.432 31.700 -0.064 0.000 0.838 9 E N 0.585 120.778 120.200 -0.012 0.000 2.333 9 E HA -0.083 4.267 4.350 -0.001 0.000 0.198 9 E C -0.043 176.581 176.600 0.039 0.000 1.007 9 E CA 0.714 57.114 56.400 0.000 0.000 0.845 9 E CB -0.017 29.693 29.700 0.018 0.000 0.766 9 E HN 0.374 nan 8.360 nan 0.000 0.507 10 F N -0.346 119.536 119.950 -0.114 0.000 2.561 10 F HA 0.266 4.792 4.527 -0.001 0.000 0.313 10 F C -0.208 175.506 175.800 -0.144 0.000 1.126 10 F CA -0.690 57.228 58.000 -0.137 0.000 0.918 10 F CB 1.039 39.993 39.000 -0.077 0.000 1.199 10 F HN -0.288 nan 8.300 nan 0.000 0.444 11 L N 3.182 123.664 121.223 -1.235 0.000 2.519 11 L HA 0.346 4.685 4.340 -0.001 0.000 0.194 11 L C -1.033 175.308 176.870 -0.881 0.000 1.072 11 L CA 0.059 54.351 54.840 -0.914 0.000 0.845 11 L CB 0.482 41.915 42.059 -1.043 0.000 1.138 11 L HN 0.709 nan 8.230 nan 0.000 0.487 12 W N -1.661 119.005 121.300 -1.056 0.000 3.059 12 W HA 0.427 5.087 4.660 -0.001 0.000 0.329 12 W C -1.422 174.922 176.519 -0.292 0.000 1.246 12 W CA -1.137 55.907 57.345 -0.502 0.000 1.190 12 W CB 0.043 29.385 29.460 -0.197 0.000 1.423 12 W HN -0.289 nan 8.180 nan 0.000 0.571 13 N N 1.078 119.999 118.700 0.368 0.000 2.495 13 N HA 0.274 5.014 4.740 -0.001 0.000 0.280 13 N C -0.981 174.735 175.510 0.343 0.000 1.168 13 N CA -0.523 52.734 53.050 0.346 0.000 0.978 13 N CB 1.068 39.743 38.487 0.314 0.000 1.191 13 N HN 0.575 nan 8.380 nan 0.000 0.497 14 N N 0.958 119.806 118.700 0.247 0.000 3.114 14 N HA 0.220 4.959 4.740 -0.001 0.000 0.289 14 N C -2.305 173.280 175.510 0.125 0.000 1.519 14 N CA -0.861 52.302 53.050 0.188 0.000 1.026 14 N CB 0.691 39.284 38.487 0.175 0.000 1.306 14 N HN 0.392 nan 8.380 nan 0.000 0.495 15 P HA 0.128 nan 4.420 nan 0.000 0.274 15 P C -0.247 177.101 177.300 0.081 0.000 1.231 15 P CA -0.178 62.982 63.100 0.099 0.000 0.790 15 P CB 1.050 32.818 31.700 0.112 0.000 0.951 16 E N 2.208 122.451 120.200 0.072 0.000 2.413 16 E HA 0.102 4.452 4.350 -0.001 0.000 0.263 16 E C -1.750 174.902 176.600 0.087 0.000 1.015 16 E CA -1.203 55.235 56.400 0.064 0.000 0.916 16 E CB -0.420 29.310 29.700 0.050 0.000 0.947 16 E HN 0.410 nan 8.360 nan 0.000 0.440 17 P HA 0.059 nan 4.420 nan 0.000 0.268 17 P C -0.277 177.107 177.300 0.141 0.000 1.204 17 P CA 0.105 63.300 63.100 0.159 0.000 0.768 17 P CB 0.844 32.620 31.700 0.126 0.000 0.842 18 K N 1.608 122.108 120.400 0.166 0.000 2.136 18 K HA 0.076 4.395 4.320 -0.001 0.000 0.237 18 K C 1.489 178.035 176.600 -0.089 0.000 1.048 18 K CA -0.484 55.759 56.287 -0.074 0.000 0.880 18 K CB 0.462 32.759 32.500 -0.338 0.000 1.105 18 K HN 0.393 nan 8.250 nan 0.000 0.507 19 K N 0.391 120.710 120.400 -0.134 0.000 2.365 19 K HA -0.043 4.277 4.320 -0.001 0.000 0.197 19 K C -0.229 176.324 176.600 -0.077 0.000 1.042 19 K CA 0.705 56.950 56.287 -0.070 0.000 0.987 19 K CB 0.274 32.742 32.500 -0.053 0.000 0.779 19 K HN 0.579 nan 8.250 nan 0.000 0.484 20 S N -1.752 113.818 115.700 -0.216 0.000 2.615 20 S HA 0.457 4.927 4.470 -0.001 0.000 0.268 20 S C -1.516 172.844 174.600 -0.399 0.000 1.146 20 S CA -1.060 57.054 58.200 -0.144 0.000 0.818 20 S CB 0.808 63.967 63.200 -0.068 0.000 1.111 20 S HN 0.122 nan 8.310 nan 0.000 0.465 21 Y N -0.078 120.232 120.300 0.015 0.000 2.571 21 Y HA 0.409 4.958 4.550 -0.001 0.000 0.341 21 Y C 0.430 176.342 175.900 0.019 0.000 1.076 21 Y CA -0.940 57.170 58.100 0.016 0.000 1.029 21 Y CB 1.329 39.800 38.460 0.017 0.000 1.308 21 Y HN 0.649 nan 8.280 nan 0.000 0.461 22 D N 0.471 120.969 120.400 0.163 0.000 2.117 22 D HA -0.026 4.613 4.640 -0.001 0.000 0.197 22 D C -0.191 176.177 176.300 0.113 0.000 0.987 22 D CA 1.633 55.696 54.000 0.105 0.000 0.829 22 D CB 0.263 41.105 40.800 0.069 0.000 0.961 22 D HN 0.106 nan 8.370 nan 0.000 0.460 23 V N 0.632 120.622 119.914 0.127 0.000 2.686 23 V HA 0.337 4.456 4.120 -0.001 0.000 0.306 23 V C -0.325 175.801 176.094 0.054 0.000 1.065 23 V CA -0.838 61.514 62.300 0.087 0.000 0.894 23 V CB 2.854 34.703 31.823 0.044 0.000 1.004 23 V HN -0.307 nan 8.190 nan 0.000 0.424 24 V N 6.055 126.002 119.914 0.055 0.000 2.409 24 V HA 0.525 4.644 4.120 -0.001 0.000 0.291 24 V C -0.296 175.806 176.094 0.014 0.000 1.020 24 V CA -0.330 61.963 62.300 -0.011 0.000 0.848 24 V CB 1.765 33.603 31.823 0.024 0.000 0.990 24 V HN 0.709 nan 8.190 nan 0.000 0.430 25 I N 5.521 126.071 120.570 -0.034 0.000 2.354 25 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 25 I C -0.341 175.767 176.117 -0.014 0.000 0.989 25 I CA -0.721 60.578 61.300 -0.002 0.000 1.188 25 I CB 1.900 39.885 38.000 -0.025 0.000 1.342 25 I HN 0.248 nan 8.210 nan 0.000 0.457 26 V N 5.732 125.667 119.914 0.034 0.000 2.348 26 V HA 0.747 4.866 4.120 -0.001 0.000 0.270 26 V C 0.470 176.566 176.094 0.004 0.000 1.037 26 V CA -0.352 61.958 62.300 0.016 0.000 0.872 26 V CB 0.490 32.355 31.823 0.070 0.000 1.002 26 V HN 1.058 nan 8.190 nan 0.000 0.464 27 G N 3.433 112.205 108.800 -0.047 0.000 3.400 27 G HA2 0.212 4.172 3.960 -0.001 0.000 0.679 27 G HA3 0.212 4.172 3.960 -0.001 0.000 0.679 27 G C -0.007 174.836 174.900 -0.095 0.000 1.239 27 G CA -0.530 44.529 45.100 -0.068 0.000 1.049 27 G HN 1.165 nan 8.290 nan 0.000 0.539 28 G N 0.802 109.522 108.800 -0.133 0.000 4.084 28 G HA2 0.674 4.633 3.960 -0.001 0.000 0.293 28 G HA3 0.674 4.633 3.960 -0.001 0.000 0.293 28 G C 0.836 175.643 174.900 -0.156 0.000 1.303 28 G CA 0.850 45.860 45.100 -0.150 0.000 1.289 28 G HN 1.200 nan 8.290 nan 0.000 0.609 29 G N -0.263 108.453 108.800 -0.140 0.000 2.510 29 G HA2 0.440 4.400 3.960 -0.001 0.000 0.280 29 G HA3 0.440 4.400 3.960 -0.001 0.000 0.280 29 G C 1.291 176.120 174.900 -0.117 0.000 1.386 29 G CA 0.099 45.112 45.100 -0.146 0.000 1.047 29 G HN 0.288 nan 8.290 nan 0.000 0.527 30 G N -1.549 107.194 108.800 -0.096 0.000 2.440 30 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 30 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 30 G C 1.400 176.227 174.900 -0.122 0.000 1.154 30 G CA 1.172 46.226 45.100 -0.076 0.000 0.767 30 G HN 0.716 nan 8.290 nan 0.000 0.552 31 H N -0.008 118.897 119.070 -0.275 0.000 2.363 31 H HA -0.005 4.550 4.556 -0.001 0.000 0.301 31 H C 2.972 178.165 175.328 -0.225 0.000 1.074 31 H CA 0.271 56.139 56.048 -0.299 0.000 1.354 31 H CB -0.015 29.586 29.762 -0.269 0.000 1.397 31 H HN 0.413 nan 8.280 nan 0.000 0.516 32 G N 1.236 110.016 108.800 -0.033 0.000 2.459 32 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 32 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 32 G C 1.705 176.541 174.900 -0.106 0.000 1.183 32 G CA 0.705 45.770 45.100 -0.059 0.000 0.776 32 G HN 0.190 nan 8.290 nan 0.000 0.552 33 L N 0.634 121.768 121.223 -0.148 0.000 2.093 33 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 33 L C 3.385 180.103 176.870 -0.254 0.000 1.085 33 L CA 0.952 55.704 54.840 -0.146 0.000 0.755 33 L CB -0.350 41.650 42.059 -0.099 0.000 0.904 33 L HN 0.312 nan 8.230 nan 0.000 0.435 34 A N -0.507 121.973 122.820 -0.568 0.000 1.930 34 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 34 A C 2.362 179.834 177.584 -0.187 0.000 1.175 34 A CA 2.082 53.598 52.037 -0.870 0.000 0.627 34 A CB -0.808 17.529 19.000 -1.104 0.000 0.815 34 A HN 0.361 nan 8.150 nan 0.000 0.443 35 T N 0.500 114.985 114.554 -0.115 0.000 2.684 35 T HA -0.077 4.273 4.350 -0.001 0.000 0.267 35 T C 2.229 176.948 174.700 0.031 0.000 1.036 35 T CA 1.676 63.778 62.100 0.002 0.000 1.148 35 T CB -0.486 68.370 68.868 -0.020 0.000 0.863 35 T HN 0.599 nan 8.240 nan 0.000 0.436 36 A N 0.471 123.289 122.820 -0.002 0.000 1.940 36 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 36 A C 2.102 179.711 177.584 0.041 0.000 1.176 36 A CA 1.725 53.771 52.037 0.014 0.000 0.631 36 A CB -0.976 18.026 19.000 0.004 0.000 0.814 36 A HN 0.638 nan 8.150 nan 0.000 0.446 37 Y N -1.196 119.058 120.300 -0.077 0.000 2.163 37 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 37 Y C 2.052 177.844 175.900 -0.180 0.000 1.136 37 Y CA 1.848 59.880 58.100 -0.114 0.000 1.147 37 Y CB -0.375 38.035 38.460 -0.083 0.000 0.987 37 Y HN 0.343 nan 8.280 nan 0.000 0.509 38 Y N -1.033 119.261 120.300 -0.010 0.000 2.395 38 Y HA -0.130 4.419 4.550 -0.001 0.000 0.293 38 Y C 2.167 178.029 175.900 -0.065 0.000 1.123 38 Y CA 0.498 58.532 58.100 -0.108 0.000 1.227 38 Y CB -0.535 37.915 38.460 -0.016 0.000 1.012 38 Y HN 0.153 nan 8.280 nan 0.000 0.552 39 L N 0.005 121.298 121.223 0.116 0.000 1.990 39 L HA -0.271 4.068 4.340 -0.001 0.000 0.213 39 L C 2.505 179.394 176.870 0.032 0.000 1.072 39 L CA 2.161 57.064 54.840 0.106 0.000 0.755 39 L CB -1.564 40.514 42.059 0.033 0.000 0.889 39 L HN 0.225 nan 8.230 nan 0.000 0.432 40 A N -1.346 121.435 122.820 -0.065 0.000 1.898 40 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 40 A C 2.409 179.881 177.584 -0.186 0.000 1.181 40 A CA 1.913 53.886 52.037 -0.108 0.000 0.620 40 A CB -0.386 18.549 19.000 -0.108 0.000 0.819 40 A HN 0.327 nan 8.150 nan 0.000 0.442 41 K N -0.350 119.843 120.400 -0.346 0.000 2.116 41 K HA -0.003 4.317 4.320 -0.001 0.000 0.203 41 K C 1.385 177.847 176.600 -0.230 0.000 1.052 41 K CA 1.588 57.658 56.287 -0.362 0.000 0.952 41 K CB -0.050 32.044 32.500 -0.676 0.000 0.729 41 K HN 0.423 nan 8.250 nan 0.000 0.446 42 N N -0.843 117.696 118.700 -0.268 0.000 2.415 42 N HA 0.013 4.753 4.740 -0.001 0.000 0.174 42 N C 0.669 175.836 175.510 -0.572 0.000 1.048 42 N CA 0.819 53.594 53.050 -0.458 0.000 0.895 42 N CB 0.340 38.380 38.487 -0.745 0.000 1.036 42 N HN 0.318 nan 8.380 nan 0.000 0.449 43 H N -1.716 117.309 119.070 -0.075 0.000 2.986 43 H HA 0.334 4.889 4.556 -0.001 0.000 0.267 43 H C 0.877 176.162 175.328 -0.072 0.000 1.072 43 H CA 0.656 56.658 56.048 -0.077 0.000 1.202 43 H CB 1.152 30.861 29.762 -0.089 0.000 1.535 43 H HN 0.213 nan 8.280 nan 0.000 0.522 44 G N 1.869 110.674 108.800 0.008 0.000 2.179 44 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 44 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 44 G C 0.194 175.098 174.900 0.006 0.000 0.977 44 G CA 0.147 45.245 45.100 -0.005 0.000 0.641 44 G HN 0.318 nan 8.290 nan 0.000 0.533 45 I N 1.309 121.893 120.570 0.022 0.000 2.301 45 I HA 0.452 4.622 4.170 -0.001 0.000 0.292 45 I C 1.286 177.413 176.117 0.016 0.000 1.046 45 I CA 0.565 61.876 61.300 0.018 0.000 1.282 45 I CB 1.609 39.616 38.000 0.011 0.000 1.409 45 I HN 0.122 nan 8.210 nan 0.000 0.484 46 T N 2.966 117.536 114.554 0.026 0.000 2.958 46 T HA 0.078 4.427 4.350 -0.001 0.000 0.256 46 T C 0.694 175.434 174.700 0.068 0.000 0.983 46 T CA -0.015 62.106 62.100 0.035 0.000 0.924 46 T CB 0.027 68.912 68.868 0.028 0.000 1.136 46 T HN 0.436 nan 8.240 nan 0.000 0.506 47 N N 2.043 120.791 118.700 0.080 0.000 2.719 47 N HA 0.376 5.115 4.740 -0.001 0.000 0.243 47 N C -1.373 174.258 175.510 0.203 0.000 1.104 47 N CA 0.012 53.145 53.050 0.138 0.000 0.981 47 N CB 0.197 38.739 38.487 0.092 0.000 1.290 47 N HN 0.131 nan 8.380 nan 0.000 0.513 48 V N 0.952 120.982 119.914 0.193 0.000 2.888 48 V HA 0.826 4.945 4.120 -0.001 0.000 0.309 48 V C -0.480 175.511 176.094 -0.172 0.000 1.114 48 V CA -1.098 61.227 62.300 0.042 0.000 0.940 48 V CB 1.608 33.437 31.823 0.010 0.000 1.021 48 V HN 0.602 nan 8.190 nan 0.000 0.426 49 A N 3.225 125.759 122.820 -0.476 0.000 2.374 49 A HA 0.936 5.255 4.320 -0.001 0.000 0.317 49 A C -1.155 176.237 177.584 -0.320 0.000 1.094 49 A CA -0.651 50.991 52.037 -0.657 0.000 0.765 49 A CB 1.982 20.175 19.000 -1.345 0.000 1.268 49 A HN 0.733 nan 8.150 nan 0.000 0.438 50 V N 2.886 122.656 119.914 -0.241 0.000 2.378 50 V HA 0.367 4.487 4.120 -0.001 0.000 0.288 50 V C -0.520 175.472 176.094 -0.169 0.000 1.016 50 V CA -0.219 61.980 62.300 -0.169 0.000 0.840 50 V CB 1.096 32.834 31.823 -0.141 0.000 0.994 50 V HN 0.713 nan 8.190 nan 0.000 0.431 51 L N 4.151 125.289 121.223 -0.142 0.000 2.282 51 L HA 0.712 5.051 4.340 -0.001 0.000 0.288 51 L C -0.302 176.496 176.870 -0.121 0.000 1.033 51 L CA -0.482 54.282 54.840 -0.127 0.000 0.807 51 L CB 1.595 43.588 42.059 -0.111 0.000 1.209 51 L HN 0.547 nan 8.230 nan 0.000 0.423 52 E N 2.655 122.779 120.200 -0.127 0.000 2.218 52 E HA 0.191 4.540 4.350 -0.001 0.000 0.263 52 E C 0.379 176.909 176.600 -0.116 0.000 0.879 52 E CA -0.754 55.563 56.400 -0.137 0.000 0.762 52 E CB 1.600 31.203 29.700 -0.161 0.000 1.166 52 E HN 0.551 nan 8.360 nan 0.000 0.415 53 K N 2.484 122.806 120.400 -0.130 0.000 2.148 53 K HA 0.065 4.384 4.320 -0.001 0.000 0.204 53 K C 0.956 177.509 176.600 -0.077 0.000 1.050 53 K CA 1.216 57.437 56.287 -0.110 0.000 0.942 53 K CB 0.161 32.574 32.500 -0.145 0.000 0.724 53 K HN 0.363 nan 8.250 nan 0.000 0.446 54 G N 1.125 109.865 108.800 -0.101 0.000 3.414 54 G HA2 0.237 4.196 3.960 -0.001 0.000 0.189 54 G HA3 0.237 4.196 3.960 -0.001 0.000 0.189 54 G C -0.996 173.935 174.900 0.050 0.000 1.329 54 G CA -0.491 44.603 45.100 -0.011 0.000 0.851 54 G HN 0.370 nan 8.290 nan 0.000 0.671 55 W N 0.418 121.706 121.300 -0.021 0.000 2.417 55 W HA 0.678 5.337 4.660 -0.001 0.000 0.317 55 W C -0.779 175.728 176.519 -0.021 0.000 1.121 55 W CA -1.892 55.449 57.345 -0.006 0.000 1.208 55 W CB 0.513 29.992 29.460 0.032 0.000 1.253 55 W HN 0.209 nan 8.180 nan 0.000 0.533 56 L N 4.352 125.632 121.223 0.096 0.000 2.559 56 L HA 0.186 4.526 4.340 -0.001 0.000 0.282 56 L C 1.355 178.200 176.870 -0.042 0.000 1.232 56 L CA 1.661 56.441 54.840 -0.100 0.000 0.885 56 L CB 0.288 42.162 42.059 -0.308 0.000 1.131 56 L HN 0.936 nan 8.230 nan 0.000 0.498 57 A N 3.166 125.883 122.820 -0.173 0.000 2.798 57 A HA -0.210 4.110 4.320 -0.001 0.000 0.282 57 A C 1.365 178.692 177.584 -0.429 0.000 1.464 57 A CA 1.185 53.106 52.037 -0.193 0.000 0.844 57 A CB -2.337 16.649 19.000 -0.024 0.000 1.006 57 A HN 1.315 nan 8.150 nan 0.000 0.577 58 G N -1.158 107.070 108.800 -0.954 0.000 3.088 58 G HA2 0.445 4.404 3.960 -0.001 0.000 0.212 58 G HA3 0.445 4.404 3.960 -0.001 0.000 0.212 58 G C 0.873 175.269 174.900 -0.840 0.000 1.173 58 G CA 1.046 45.038 45.100 -1.846 0.000 0.779 58 G HN 1.282 nan 8.290 nan 0.000 0.540 59 G N 0.748 109.247 108.800 -0.502 0.000 2.783 59 G HA2 0.109 4.068 3.960 -0.001 0.000 0.182 59 G HA3 0.109 4.068 3.960 -0.001 0.000 0.182 59 G C 1.064 175.856 174.900 -0.180 0.000 1.516 59 G CA -0.175 44.767 45.100 -0.263 0.000 1.079 59 G HN 0.108 nan 8.290 nan 0.000 0.573 60 N N -0.634 118.000 118.700 -0.110 0.000 2.348 60 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 60 N C 1.950 177.396 175.510 -0.108 0.000 1.019 60 N CA 0.718 53.728 53.050 -0.066 0.000 0.880 60 N CB -0.306 38.159 38.487 -0.036 0.000 0.965 60 N HN 0.270 nan 8.380 nan 0.000 0.437 61 M N 0.614 120.118 119.600 -0.160 0.000 2.279 61 M HA -0.001 4.478 4.480 -0.001 0.000 0.264 61 M C 1.415 177.459 176.300 -0.427 0.000 1.062 61 M CA 0.925 56.119 55.300 -0.177 0.000 1.099 61 M CB -0.244 32.275 32.600 -0.135 0.000 1.394 61 M HN 0.146 nan 8.290 nan 0.000 0.426 62 A N -1.322 121.235 122.820 -0.438 0.000 2.275 62 A HA 0.165 4.484 4.320 -0.001 0.000 0.212 62 A C 1.854 179.078 177.584 -0.600 0.000 1.201 62 A CA 0.308 51.970 52.037 -0.624 0.000 0.843 62 A CB -0.301 18.536 19.000 -0.271 0.000 0.873 62 A HN 0.555 nan 8.150 nan 0.000 0.492 63 R N -0.545 119.788 120.500 -0.279 0.000 2.517 63 R HA 0.093 4.433 4.340 -0.001 0.000 0.265 63 R C -0.068 176.506 176.300 0.456 0.000 0.921 63 R CA 0.343 56.552 56.100 0.183 0.000 1.054 63 R CB 0.233 30.680 30.300 0.246 0.000 1.340 63 R HN 0.691 nan 8.270 nan 0.000 0.551 64 N N -0.371 118.462 118.700 0.222 0.000 2.408 64 N HA 0.007 4.746 4.740 -0.001 0.000 0.260 64 N C 0.567 176.182 175.510 0.175 0.000 1.242 64 N CA -0.199 52.948 53.050 0.161 0.000 0.959 64 N CB 0.619 39.105 38.487 -0.000 0.000 1.201 64 N HN -0.139 nan 8.380 nan 0.000 0.511 65 T N -5.236 109.370 114.554 0.087 0.000 3.188 65 T HA 0.068 4.417 4.350 -0.001 0.000 0.250 65 T C 0.811 175.488 174.700 -0.038 0.000 1.077 65 T CA 0.197 62.332 62.100 0.058 0.000 0.967 65 T CB -1.354 67.561 68.868 0.078 0.000 1.006 65 T HN 1.059 nan 8.240 nan 0.000 0.552 66 T N -0.354 114.095 114.554 -0.176 0.000 6.885 66 T HA -0.229 4.120 4.350 -0.001 0.000 0.286 66 T C 0.145 174.920 174.700 0.125 0.000 2.119 66 T CA 0.715 62.662 62.100 -0.256 0.000 3.358 66 T CB -2.789 65.914 68.868 -0.274 0.000 1.764 66 T HN 0.686 nan 8.240 nan 0.000 1.202 67 I N 1.556 122.202 120.570 0.127 0.000 2.533 67 I HA 0.442 4.612 4.170 -0.001 0.000 0.284 67 I C 0.791 176.995 176.117 0.145 0.000 1.109 67 I CA -0.067 61.292 61.300 0.099 0.000 1.412 67 I CB 0.534 38.551 38.000 0.027 0.000 1.396 67 I HN 0.316 nan 8.210 nan 0.000 0.543 68 I N 7.597 128.187 120.570 0.033 0.000 2.466 68 I HA 0.551 4.720 4.170 -0.001 0.000 0.289 68 I C -0.253 175.856 176.117 -0.013 0.000 1.026 68 I CA -0.526 60.743 61.300 -0.051 0.000 1.078 68 I CB 1.436 39.236 38.000 -0.333 0.000 1.249 68 I HN 0.687 nan 8.210 nan 0.000 0.429 69 R N 2.448 122.981 120.500 0.054 0.000 2.741 69 R HA 0.503 4.843 4.340 -0.001 0.000 0.276 69 R C -0.864 175.532 176.300 0.161 0.000 1.028 69 R CA -0.788 55.348 56.100 0.061 0.000 0.865 69 R CB 1.173 31.466 30.300 -0.011 0.000 1.268 69 R HN 0.465 nan 8.270 nan 0.000 0.475 70 S N -1.033 114.767 115.700 0.167 0.000 2.937 70 S HA 0.048 4.517 4.470 -0.001 0.000 0.252 70 S C -0.142 174.633 174.600 0.292 0.000 1.022 70 S CA -0.571 57.812 58.200 0.305 0.000 1.079 70 S CB -0.271 63.103 63.200 0.290 0.000 1.035 70 S HN 0.683 nan 8.310 nan 0.000 0.594 71 N N 1.687 120.449 118.700 0.104 0.000 3.254 71 N HA 0.114 4.854 4.740 -0.001 0.000 0.308 71 N C -1.096 174.378 175.510 -0.060 0.000 1.281 71 N CA -0.232 52.835 53.050 0.028 0.000 1.212 71 N CB -0.787 37.679 38.487 -0.035 0.000 1.478 71 N HN 0.472 nan 8.380 nan 0.000 0.548 72 Y N -0.182 120.167 120.300 0.082 0.000 2.387 72 Y HA 0.200 4.749 4.550 -0.001 0.000 0.330 72 Y C 1.327 177.345 175.900 0.197 0.000 1.133 72 Y CA -1.135 57.041 58.100 0.126 0.000 1.152 72 Y CB 1.649 40.206 38.460 0.163 0.000 1.215 72 Y HN 0.069 nan 8.280 nan 0.000 0.466 73 L N 1.540 122.988 121.223 0.376 0.000 2.017 73 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 73 L C 0.019 177.054 176.870 0.274 0.000 1.073 73 L CA 1.322 56.337 54.840 0.292 0.000 0.745 73 L CB -0.314 41.918 42.059 0.288 0.000 0.894 73 L HN 0.545 nan 8.230 nan 0.000 0.432 74 W N 1.281 122.697 121.300 0.192 0.000 2.238 74 W HA 0.153 4.813 4.660 -0.001 0.000 0.321 74 W C 1.684 178.293 176.519 0.150 0.000 1.293 74 W CA -0.221 57.216 57.345 0.153 0.000 1.204 74 W CB 0.217 29.769 29.460 0.153 0.000 1.167 74 W HN 0.116 nan 8.180 nan 0.000 0.553 75 D N 1.928 122.461 120.400 0.222 0.000 2.149 75 D HA -0.236 4.404 4.640 -0.001 0.000 0.194 75 D C 1.499 177.914 176.300 0.190 0.000 1.001 75 D CA 1.874 55.973 54.000 0.165 0.000 0.849 75 D CB -0.115 40.735 40.800 0.084 0.000 0.939 75 D HN 0.513 nan 8.370 nan 0.000 0.449 76 E N 0.284 120.609 120.200 0.208 0.000 2.152 76 E HA -0.022 4.328 4.350 -0.001 0.000 0.192 76 E C 2.235 179.005 176.600 0.283 0.000 0.983 76 E CA 0.618 57.080 56.400 0.103 0.000 0.818 76 E CB -0.077 29.528 29.700 -0.158 0.000 0.758 76 E HN 0.071 nan 8.360 nan 0.000 0.467 77 S N 0.718 116.655 115.700 0.395 0.000 2.345 77 S HA -0.120 4.350 4.470 -0.001 0.000 0.220 77 S C 2.171 177.003 174.600 0.386 0.000 1.031 77 S CA 0.933 59.377 58.200 0.405 0.000 0.996 77 S CB -0.444 63.027 63.200 0.452 0.000 0.882 77 S HN 0.404 nan 8.310 nan 0.000 0.445 78 A N 1.749 124.794 122.820 0.377 0.000 1.948 78 A HA -0.005 4.314 4.320 -0.001 0.000 0.220 78 A C 2.290 180.005 177.584 0.218 0.000 1.177 78 A CA 1.884 54.111 52.037 0.316 0.000 0.636 78 A CB -1.551 17.602 19.000 0.254 0.000 0.815 78 A HN 0.519 nan 8.150 nan 0.000 0.449 79 G N -0.194 108.709 108.800 0.172 0.000 2.480 79 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 79 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 79 G C 1.603 176.532 174.900 0.047 0.000 1.200 79 G CA 1.160 46.321 45.100 0.102 0.000 0.782 79 G HN 0.509 nan 8.290 nan 0.000 0.554 80 I N -1.089 119.496 120.570 0.024 0.000 2.353 80 I HA -0.036 4.134 4.170 -0.001 0.000 0.248 80 I C 2.432 178.447 176.117 -0.169 0.000 1.119 80 I CA 0.854 62.078 61.300 -0.125 0.000 1.417 80 I CB 0.114 38.002 38.000 -0.186 0.000 1.078 80 I HN 0.224 nan 8.210 nan 0.000 0.421 81 Y N 0.486 120.803 120.300 0.028 0.000 2.220 81 Y HA -0.219 4.331 4.550 -0.001 0.000 0.291 81 Y C 2.494 178.443 175.900 0.082 0.000 1.129 81 Y CA 1.476 59.610 58.100 0.056 0.000 1.161 81 Y CB -0.548 37.951 38.460 0.064 0.000 0.997 81 Y HN 0.198 nan 8.280 nan 0.000 0.522 82 E N 1.055 121.387 120.200 0.220 0.000 2.072 82 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 82 E C 2.071 178.711 176.600 0.066 0.000 0.985 82 E CA 1.426 57.916 56.400 0.150 0.000 0.801 82 E CB -0.106 29.672 29.700 0.129 0.000 0.750 82 E HN 0.155 nan 8.360 nan 0.000 0.452 83 K N 0.113 120.504 120.400 -0.015 0.000 2.063 83 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 83 K C 2.272 178.772 176.600 -0.167 0.000 1.048 83 K CA 1.805 58.008 56.287 -0.141 0.000 0.928 83 K CB -1.001 31.339 32.500 -0.267 0.000 0.713 83 K HN 0.097 nan 8.250 nan 0.000 0.442 84 S N -0.335 115.297 115.700 -0.114 0.000 2.370 84 S HA -0.110 4.359 4.470 -0.001 0.000 0.226 84 S C 1.689 176.356 174.600 0.113 0.000 1.033 84 S CA 1.301 59.442 58.200 -0.098 0.000 1.011 84 S CB -0.428 62.764 63.200 -0.012 0.000 0.852 84 S HN 0.392 nan 8.310 nan 0.000 0.457 85 L N 1.596 122.959 121.223 0.233 0.000 2.141 85 L HA 0.100 4.440 4.340 -0.001 0.000 0.209 85 L C 2.014 179.016 176.870 0.219 0.000 1.094 85 L CA 1.777 56.814 54.840 0.328 0.000 0.763 85 L CB -0.633 41.575 42.059 0.248 0.000 0.908 85 L HN 0.172 nan 8.230 nan 0.000 0.437 86 K N -0.751 119.712 120.400 0.104 0.000 2.097 86 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 86 K C 2.001 178.632 176.600 0.053 0.000 1.049 86 K CA 1.504 57.832 56.287 0.069 0.000 0.933 86 K CB -0.239 32.270 32.500 0.016 0.000 0.717 86 K HN 0.355 nan 8.250 nan 0.000 0.442 87 L N -1.133 120.082 121.223 -0.013 0.000 2.109 87 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 87 L C 2.186 179.055 176.870 -0.001 0.000 1.086 87 L CA 1.126 55.954 54.840 -0.020 0.000 0.760 87 L CB -0.478 41.520 42.059 -0.101 0.000 0.910 87 L HN 0.286 nan 8.230 nan 0.000 0.437 88 W N 1.057 122.278 121.300 -0.132 0.000 2.338 88 W HA -0.212 4.447 4.660 -0.001 0.000 0.304 88 W C 2.545 178.783 176.519 -0.470 0.000 1.212 88 W CA 1.089 58.214 57.345 -0.366 0.000 1.264 88 W CB -0.085 29.083 29.460 -0.486 0.000 1.142 88 W HN 0.144 nan 8.180 nan 0.000 0.512 89 E N -0.367 119.880 120.200 0.079 0.000 2.204 89 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 89 E C 1.652 178.342 176.600 0.150 0.000 0.990 89 E CA 1.005 57.534 56.400 0.216 0.000 0.821 89 E CB -0.106 29.740 29.700 0.243 0.000 0.750 89 E HN 0.300 nan 8.360 nan 0.000 0.477 90 E N -0.147 120.112 120.200 0.099 0.000 2.476 90 E HA -0.001 4.348 4.350 -0.001 0.000 0.199 90 E C 1.627 178.270 176.600 0.072 0.000 1.021 90 E CA -0.028 56.425 56.400 0.089 0.000 0.907 90 E CB 0.374 30.130 29.700 0.093 0.000 0.974 90 E HN 0.134 nan 8.360 nan 0.000 0.489 91 L N 1.355 122.617 121.223 0.065 0.000 2.141 91 L HA -0.030 4.310 4.340 -0.001 0.000 0.209 91 L C -0.899 176.034 176.870 0.104 0.000 1.094 91 L CA 1.515 56.392 54.840 0.062 0.000 0.763 91 L CB -1.222 40.851 42.059 0.024 0.000 0.908 91 L HN 0.020 nan 8.230 nan 0.000 0.437 92 P HA -0.129 nan 4.420 nan 0.000 0.217 92 P C 1.338 178.607 177.300 -0.052 0.000 1.150 92 P CA 1.096 64.050 63.100 -0.243 0.000 0.832 92 P CB 0.131 31.607 31.700 -0.373 0.000 0.787 93 E N -0.188 120.010 120.200 -0.003 0.000 2.028 93 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 93 E C 1.989 178.614 176.600 0.042 0.000 0.984 93 E CA 0.971 57.385 56.400 0.022 0.000 0.800 93 E CB -0.916 28.804 29.700 0.034 0.000 0.758 93 E HN 0.343 nan 8.360 nan 0.000 0.448 94 E N 0.516 120.746 120.200 0.050 0.000 2.097 94 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 94 E C 2.048 178.675 176.600 0.046 0.000 1.000 94 E CA 0.860 57.301 56.400 0.069 0.000 0.804 94 E CB -0.085 29.662 29.700 0.079 0.000 0.740 94 E HN 0.273 nan 8.360 nan 0.000 0.454 95 L N 0.235 121.457 121.223 -0.003 0.000 2.592 95 L HA 0.056 4.395 4.340 -0.001 0.000 0.227 95 L C 0.025 176.967 176.870 0.120 0.000 1.127 95 L CA 0.033 54.867 54.840 -0.010 0.000 0.884 95 L CB -0.217 41.758 42.059 -0.141 0.000 1.065 95 L HN 0.024 nan 8.230 nan 0.000 0.457 96 E N -0.380 119.878 120.200 0.097 0.000 2.228 96 E HA -0.285 4.064 4.350 -0.001 0.000 0.213 96 E C -0.508 176.173 176.600 0.135 0.000 1.282 96 E CA 0.527 56.979 56.400 0.086 0.000 0.707 96 E CB -1.650 28.090 29.700 0.067 0.000 1.150 96 E HN 0.475 nan 8.360 nan 0.000 0.362 97 Y N 0.187 120.489 120.300 0.003 0.000 2.362 97 Y HA 0.168 4.717 4.550 -0.001 0.000 0.326 97 Y C -0.637 175.182 175.900 -0.134 0.000 1.083 97 Y CA -1.285 56.841 58.100 0.043 0.000 1.073 97 Y CB 1.394 39.983 38.460 0.215 0.000 1.211 97 Y HN -0.012 nan 8.280 nan 0.000 0.433 98 D N 5.917 126.392 120.400 0.125 0.000 2.435 98 D HA 0.060 4.699 4.640 -0.001 0.000 0.230 98 D C -0.139 176.294 176.300 0.221 0.000 1.215 98 D CA -0.201 53.792 54.000 -0.011 0.000 0.947 98 D CB -0.225 40.548 40.800 -0.046 0.000 1.048 98 D HN 0.423 nan 8.370 nan 0.000 0.512 99 F N 2.055 122.235 119.950 0.383 0.000 2.713 99 F HA 0.319 4.845 4.527 -0.001 0.000 0.294 99 F C 0.966 176.940 175.800 0.290 0.000 1.152 99 F CA -0.933 57.297 58.000 0.383 0.000 1.385 99 F CB -0.591 38.533 39.000 0.207 0.000 0.981 99 F HN 0.161 nan 8.300 nan 0.000 0.514 100 L N -0.524 120.814 121.223 0.192 0.000 3.717 100 L HA -0.293 4.046 4.340 -0.001 0.000 0.411 100 L C 0.043 177.020 176.870 0.179 0.000 1.233 100 L CA -0.072 54.829 54.840 0.102 0.000 0.917 100 L CB -2.118 40.014 42.059 0.120 0.000 1.902 100 L HN 0.335 nan 8.230 nan 0.000 0.894 101 F N 2.148 122.121 119.950 0.039 0.000 2.590 101 F HA 0.301 4.827 4.527 -0.001 0.000 0.389 101 F C 0.798 176.586 175.800 -0.020 0.000 1.049 101 F CA 0.584 58.626 58.000 0.070 0.000 1.199 101 F CB 0.887 39.954 39.000 0.111 0.000 1.058 101 F HN 0.106 nan 8.300 nan 0.000 0.556 102 S N 6.351 121.762 115.700 -0.483 0.000 2.779 102 S HA 0.318 4.787 4.470 -0.001 0.000 0.293 102 S C -0.819 173.450 174.600 -0.552 0.000 1.150 102 S CA -0.713 57.220 58.200 -0.444 0.000 1.057 102 S CB 0.724 63.809 63.200 -0.192 0.000 1.021 102 S HN 0.739 nan 8.310 nan 0.000 0.485 103 Q N 3.811 123.271 119.800 -0.566 0.000 2.835 103 Q HA 0.224 4.563 4.340 -0.001 0.000 0.235 103 Q C 1.030 176.904 176.000 -0.211 0.000 1.313 103 Q CA -0.296 55.255 55.803 -0.420 0.000 1.053 103 Q CB 0.286 28.798 28.738 -0.376 0.000 1.443 103 Q HN 0.728 nan 8.270 nan 0.000 0.576 104 R N 0.003 120.405 120.500 -0.163 0.000 2.393 104 R HA 0.348 4.687 4.340 -0.001 0.000 0.244 104 R C 0.453 176.754 176.300 0.001 0.000 0.920 104 R CA 0.190 56.245 56.100 -0.074 0.000 1.076 104 R CB 0.339 30.590 30.300 -0.082 0.000 1.119 104 R HN 0.368 nan 8.270 nan 0.000 0.524 105 G N 0.521 109.293 108.800 -0.047 0.000 2.758 105 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.686 105 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.686 105 G C -1.108 173.833 174.900 0.068 0.000 1.389 105 G CA -0.315 44.769 45.100 -0.027 0.000 0.845 105 G HN 0.287 nan 8.290 nan 0.000 0.572 106 V N 1.369 121.330 119.914 0.079 0.000 2.733 106 V HA 0.734 4.854 4.120 -0.001 0.000 0.306 106 V C -0.259 175.982 176.094 0.245 0.000 1.084 106 V CA -0.922 61.454 62.300 0.126 0.000 0.905 106 V CB 1.606 33.444 31.823 0.024 0.000 1.010 106 V HN 0.920 nan 8.190 nan 0.000 0.424 107 L N 5.889 127.247 121.223 0.226 0.000 2.287 107 L HA 0.595 4.934 4.340 -0.001 0.000 0.287 107 L C -0.439 176.510 176.870 0.132 0.000 1.022 107 L CA -0.400 54.547 54.840 0.177 0.000 0.814 107 L CB 1.602 43.720 42.059 0.098 0.000 1.217 107 L HN 0.642 nan 8.230 nan 0.000 0.420 108 N N 4.269 123.032 118.700 0.106 0.000 2.546 108 N HA 0.436 5.175 4.740 -0.001 0.000 0.238 108 N C -0.799 174.772 175.510 0.101 0.000 0.984 108 N CA -0.426 52.689 53.050 0.109 0.000 0.935 108 N CB 1.002 39.537 38.487 0.079 0.000 1.122 108 N HN 0.402 nan 8.380 nan 0.000 0.510 109 L N 1.240 122.524 121.223 0.102 0.000 2.439 109 L HA 0.535 4.875 4.340 -0.001 0.000 0.269 109 L C 0.573 177.444 176.870 0.002 0.000 1.179 109 L CA -0.605 54.228 54.840 -0.012 0.000 0.828 109 L CB 0.570 42.607 42.059 -0.036 0.000 1.106 109 L HN 0.422 nan 8.230 nan 0.000 0.467 110 A N 1.186 123.940 122.820 -0.111 0.000 2.342 110 A HA 0.569 4.888 4.320 -0.001 0.000 0.323 110 A C -0.424 177.020 177.584 -0.234 0.000 1.125 110 A CA -0.453 51.578 52.037 -0.009 0.000 0.785 110 A CB 0.546 19.682 19.000 0.227 0.000 1.221 110 A HN 0.895 nan 8.150 nan 0.000 0.463 111 H N 0.187 119.244 119.070 -0.022 0.000 3.233 111 H HA 0.255 4.811 4.556 -0.001 0.000 0.263 111 H C 0.473 175.709 175.328 -0.153 0.000 1.168 111 H CA 0.931 56.942 56.048 -0.062 0.000 1.159 111 H CB 1.098 30.826 29.762 -0.056 0.000 1.593 111 H HN 0.796 nan 8.280 nan 0.000 0.580 112 T N -3.172 111.325 114.554 -0.094 0.000 2.787 112 T HA 0.273 4.623 4.350 -0.001 0.000 0.297 112 T C 0.828 175.493 174.700 -0.059 0.000 1.221 112 T CA -0.866 61.160 62.100 -0.123 0.000 1.006 112 T CB 0.971 69.671 68.868 -0.280 0.000 1.328 112 T HN -0.001 nan 8.240 nan 0.000 0.509 113 L N 0.555 121.751 121.223 -0.046 0.000 2.141 113 L HA 0.157 4.496 4.340 -0.001 0.000 0.209 113 L C 2.901 179.735 176.870 -0.060 0.000 1.094 113 L CA 1.713 56.528 54.840 -0.043 0.000 0.763 113 L CB -0.879 41.161 42.059 -0.031 0.000 0.908 113 L HN 0.988 nan 8.230 nan 0.000 0.437 114 G N -0.488 108.277 108.800 -0.058 0.000 2.402 114 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 114 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 114 G C 1.113 175.983 174.900 -0.049 0.000 1.162 114 G CA 0.628 45.699 45.100 -0.050 0.000 0.777 114 G HN 0.256 nan 8.290 nan 0.000 0.539 115 D N 0.367 120.738 120.400 -0.049 0.000 2.116 115 D HA -0.117 4.523 4.640 -0.001 0.000 0.193 115 D C 2.786 179.068 176.300 -0.030 0.000 0.998 115 D CA 0.910 54.904 54.000 -0.010 0.000 0.836 115 D CB -0.525 40.283 40.800 0.012 0.000 0.951 115 D HN 0.184 nan 8.370 nan 0.000 0.449 116 V N 0.734 120.605 119.914 -0.073 0.000 2.287 116 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 116 V C 2.553 178.439 176.094 -0.346 0.000 1.053 116 V CA 1.925 64.070 62.300 -0.258 0.000 1.027 116 V CB -0.491 31.200 31.823 -0.221 0.000 0.646 116 V HN 0.147 nan 8.190 nan 0.000 0.447 117 R N 0.174 120.551 120.500 -0.206 0.000 2.094 117 R HA -0.210 4.129 4.340 -0.001 0.000 0.239 117 R C 2.318 178.535 176.300 -0.139 0.000 1.137 117 R CA 2.028 58.024 56.100 -0.173 0.000 0.943 117 R CB -0.271 29.964 30.300 -0.107 0.000 0.850 117 R HN 0.493 nan 8.270 nan 0.000 0.433 118 E N 0.420 120.570 120.200 -0.083 0.000 2.110 118 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 118 E C 2.108 178.688 176.600 -0.032 0.000 0.988 118 E CA 1.464 57.844 56.400 -0.034 0.000 0.804 118 E CB -0.341 29.365 29.700 0.010 0.000 0.745 118 E HN 0.321 nan 8.360 nan 0.000 0.458 119 S N 0.958 116.626 115.700 -0.054 0.000 2.356 119 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 119 S C 1.959 176.519 174.600 -0.066 0.000 1.032 119 S CA 0.832 59.031 58.200 -0.001 0.000 1.005 119 S CB -0.105 63.156 63.200 0.101 0.000 0.867 119 S HN 0.156 nan 8.310 nan 0.000 0.449 120 I N 1.726 122.138 120.570 -0.265 0.000 2.252 120 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 120 I C 2.523 178.573 176.117 -0.112 0.000 1.102 120 I CA 1.202 62.349 61.300 -0.254 0.000 1.385 120 I CB -1.214 36.558 38.000 -0.381 0.000 1.064 120 I HN 0.296 nan 8.210 nan 0.000 0.414 121 R N 1.057 121.502 120.500 -0.092 0.000 2.083 121 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 121 R C 2.518 178.815 176.300 -0.006 0.000 1.137 121 R CA 1.729 57.803 56.100 -0.043 0.000 0.951 121 R CB -0.227 30.048 30.300 -0.041 0.000 0.851 121 R HN 0.203 nan 8.270 nan 0.000 0.434 122 R N 0.000 120.506 120.500 0.009 0.000 2.075 122 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 122 R C 2.163 178.492 176.300 0.050 0.000 1.126 122 R CA 1.475 57.601 56.100 0.044 0.000 0.963 122 R CB -0.106 30.227 30.300 0.055 0.000 0.858 122 R HN 0.149 nan 8.270 nan 0.000 0.435 123 V N 1.542 121.484 119.914 0.046 0.000 2.261 123 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 123 V C 2.237 178.340 176.094 0.015 0.000 1.047 123 V CA 1.877 64.210 62.300 0.054 0.000 1.015 123 V CB -0.414 31.469 31.823 0.100 0.000 0.642 123 V HN 0.359 nan 8.190 nan 0.000 0.446 124 E N 0.326 120.524 120.200 -0.005 0.000 2.110 124 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 124 E C 2.333 178.947 176.600 0.023 0.000 0.988 124 E CA 1.499 57.879 56.400 -0.034 0.000 0.804 124 E CB -0.579 29.113 29.700 -0.012 0.000 0.745 124 E HN 0.579 nan 8.360 nan 0.000 0.458 125 A N 1.467 124.334 122.820 0.078 0.000 1.930 125 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 125 A C 1.969 179.626 177.584 0.121 0.000 1.175 125 A CA 1.505 53.619 52.037 0.128 0.000 0.627 125 A CB -0.763 18.283 19.000 0.077 0.000 0.815 125 A HN 0.280 nan 8.150 nan 0.000 0.443 126 N N -0.519 118.229 118.700 0.080 0.000 2.120 126 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 126 N C 1.715 177.257 175.510 0.053 0.000 1.024 126 N CA 1.466 54.565 53.050 0.082 0.000 0.852 126 N CB -0.152 38.373 38.487 0.065 0.000 1.003 126 N HN 0.475 nan 8.380 nan 0.000 0.424 127 K N 0.118 120.505 120.400 -0.023 0.000 2.097 127 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 127 K C 1.165 177.729 176.600 -0.059 0.000 1.049 127 K CA 1.004 57.229 56.287 -0.103 0.000 0.933 127 K CB -0.051 32.295 32.500 -0.256 0.000 0.717 127 K HN 0.109 nan 8.250 nan 0.000 0.442 128 F N 0.950 120.916 119.950 0.026 0.000 2.748 128 F HA 0.014 4.540 4.527 -0.001 0.000 0.299 128 F C 1.309 177.125 175.800 0.027 0.000 1.154 128 F CA 0.547 58.559 58.000 0.020 0.000 1.446 128 F CB 0.073 39.078 39.000 0.009 0.000 1.112 128 F HN 0.023 nan 8.300 nan 0.000 0.584 129 N N -0.649 118.174 118.700 0.203 0.000 2.203 129 N HA 0.151 4.891 4.740 -0.001 0.000 0.207 129 N C 1.469 177.049 175.510 0.117 0.000 1.130 129 N CA 0.872 54.012 53.050 0.150 0.000 0.861 129 N CB 0.762 39.337 38.487 0.147 0.000 1.005 129 N HN 0.214 nan 8.380 nan 0.000 0.507 130 G N 0.633 109.493 108.800 0.101 0.000 2.132 130 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.234 130 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.234 130 G C -0.030 174.910 174.900 0.068 0.000 0.989 130 G CA 0.507 45.653 45.100 0.077 0.000 0.676 130 G HN 0.363 nan 8.290 nan 0.000 0.522 131 V N -0.448 119.507 119.914 0.069 0.000 2.495 131 V HA 0.702 4.821 4.120 -0.001 0.000 0.298 131 V C 0.101 176.213 176.094 0.031 0.000 1.031 131 V CA -0.620 61.718 62.300 0.062 0.000 0.871 131 V CB 1.695 33.575 31.823 0.095 0.000 0.988 131 V HN 0.425 nan 8.190 nan 0.000 0.432 132 D N 4.848 125.256 120.400 0.013 0.000 2.451 132 D HA 0.409 5.049 4.640 -0.001 0.000 0.254 132 D C -0.009 176.276 176.300 -0.026 0.000 1.204 132 D CA 0.594 54.586 54.000 -0.015 0.000 0.896 132 D CB 1.079 41.859 40.800 -0.034 0.000 1.136 132 D HN 1.191 nan 8.370 nan 0.000 0.499 133 A N 2.847 125.660 122.820 -0.012 0.000 2.520 133 A HA 0.615 4.934 4.320 -0.001 0.000 0.298 133 A C -0.904 176.706 177.584 0.043 0.000 1.051 133 A CA -0.908 51.136 52.037 0.011 0.000 0.690 133 A CB 1.722 20.741 19.000 0.032 0.000 1.281 133 A HN 0.535 nan 8.150 nan 0.000 0.402 134 E N 1.074 121.329 120.200 0.091 0.000 2.331 134 E HA 0.293 4.643 4.350 -0.001 0.000 0.275 134 E C -1.491 175.230 176.600 0.201 0.000 0.895 134 E CA -0.519 55.958 56.400 0.130 0.000 0.753 134 E CB 2.190 31.970 29.700 0.133 0.000 1.216 134 E HN 0.715 nan 8.360 nan 0.000 0.434 135 W N 6.210 127.525 121.300 0.024 0.000 2.417 135 W HA 0.534 5.194 4.660 -0.001 0.000 0.317 135 W C -1.801 174.725 176.519 0.013 0.000 1.121 135 W CA -0.536 56.819 57.345 0.016 0.000 1.208 135 W CB 0.671 30.129 29.460 -0.003 0.000 1.253 135 W HN 0.427 nan 8.180 nan 0.000 0.533 136 L N 5.858 126.484 121.223 -0.994 0.000 2.386 136 L HA 0.280 4.619 4.340 -0.001 0.000 0.271 136 L C 0.905 177.152 176.870 -1.038 0.000 0.993 136 L CA -0.786 53.603 54.840 -0.752 0.000 0.819 136 L CB 2.343 44.124 42.059 -0.464 0.000 1.294 136 L HN 0.464 nan 8.230 nan 0.000 0.414 137 T N -1.310 112.904 114.554 -0.567 0.000 2.766 137 T HA 0.192 4.542 4.350 -0.001 0.000 0.295 137 T C -1.910 172.596 174.700 -0.323 0.000 1.024 137 T CA -1.349 60.530 62.100 -0.367 0.000 1.018 137 T CB 0.936 69.711 68.868 -0.155 0.000 1.002 137 T HN 0.340 nan 8.240 nan 0.000 0.532 138 P HA -0.102 nan 4.420 nan 0.000 0.216 138 P C 1.258 178.458 177.300 -0.167 0.000 1.150 138 P CA 1.157 64.143 63.100 -0.189 0.000 0.843 138 P CB 0.017 31.644 31.700 -0.122 0.000 0.787 139 E N -0.533 119.584 120.200 -0.137 0.000 2.072 139 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 139 E C 2.141 178.658 176.600 -0.137 0.000 0.985 139 E CA 1.184 57.514 56.400 -0.116 0.000 0.801 139 E CB -0.785 28.864 29.700 -0.086 0.000 0.750 139 E HN 0.410 nan 8.360 nan 0.000 0.452 140 Q N -0.107 119.592 119.800 -0.168 0.000 2.172 140 Q HA -0.058 4.281 4.340 -0.001 0.000 0.200 140 Q C 2.177 178.035 176.000 -0.235 0.000 0.964 140 Q CA 0.956 56.645 55.803 -0.190 0.000 0.855 140 Q CB 0.054 28.668 28.738 -0.207 0.000 0.918 140 Q HN 0.140 nan 8.270 nan 0.000 0.444 141 V N 1.216 120.975 119.914 -0.257 0.000 2.343 141 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 141 V C 2.198 178.172 176.094 -0.201 0.000 1.051 141 V CA 1.910 64.055 62.300 -0.259 0.000 1.036 141 V CB -0.369 31.302 31.823 -0.253 0.000 0.654 141 V HN 0.221 nan 8.190 nan 0.000 0.451 142 K N 0.041 120.341 120.400 -0.167 0.000 2.148 142 K HA -0.142 4.178 4.320 -0.001 0.000 0.204 142 K C 2.078 178.610 176.600 -0.113 0.000 1.050 142 K CA 1.201 57.410 56.287 -0.129 0.000 0.942 142 K CB -0.196 32.236 32.500 -0.113 0.000 0.724 142 K HN 0.389 nan 8.250 nan 0.000 0.446 143 E N -0.116 120.009 120.200 -0.126 0.000 2.072 143 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 143 E C 2.013 178.538 176.600 -0.125 0.000 0.985 143 E CA 1.232 57.566 56.400 -0.110 0.000 0.801 143 E CB -0.191 29.444 29.700 -0.109 0.000 0.750 143 E HN 0.131 nan 8.360 nan 0.000 0.452 144 V N 0.157 119.955 119.914 -0.194 0.000 2.379 144 V HA -0.139 3.980 4.120 -0.001 0.000 0.245 144 V C 1.583 177.603 176.094 -0.123 0.000 1.044 144 V CA 1.064 63.221 62.300 -0.237 0.000 1.036 144 V CB 0.013 31.538 31.823 -0.496 0.000 0.664 144 V HN 0.251 nan 8.190 nan 0.000 0.453 145 C N 1.357 120.605 119.300 -0.086 0.000 2.814 145 C HA 0.502 4.962 4.460 -0.001 0.000 0.269 145 C C -1.458 173.531 174.990 -0.000 0.000 1.090 145 C CA -1.355 57.675 59.018 0.019 0.000 1.492 145 C CB 0.396 28.203 27.740 0.112 0.000 1.825 145 C HN 0.317 nan 8.230 nan 0.000 0.442 146 P HA -0.094 nan 4.420 nan 0.000 0.221 146 P C 1.258 178.535 177.300 -0.039 0.000 1.145 146 P CA 1.331 64.412 63.100 -0.031 0.000 0.795 146 P CB -0.094 31.595 31.700 -0.018 0.000 0.775 147 I N -5.041 115.525 120.570 -0.007 0.000 3.428 147 I HA 0.072 4.241 4.170 -0.001 0.000 0.286 147 I C 0.801 176.838 176.117 -0.133 0.000 1.287 147 I CA 0.236 61.508 61.300 -0.046 0.000 1.396 147 I CB -0.583 37.398 38.000 -0.031 0.000 1.062 147 I HN -0.242 nan 8.210 nan 0.000 0.471 148 I N 2.820 123.278 120.570 -0.187 0.000 2.529 148 I HA 0.004 4.173 4.170 -0.001 0.000 0.284 148 I C 0.466 176.411 176.117 -0.287 0.000 1.082 148 I CA -0.003 61.050 61.300 -0.411 0.000 1.406 148 I CB 0.152 37.934 38.000 -0.362 0.000 1.405 148 I HN 0.158 nan 8.210 nan 0.000 0.548 149 N N 4.864 123.379 118.700 -0.308 0.000 2.421 149 N HA 0.008 4.747 4.740 -0.001 0.000 0.260 149 N C 0.743 176.157 175.510 -0.161 0.000 1.173 149 N CA -0.062 52.873 53.050 -0.193 0.000 0.960 149 N CB 0.527 38.914 38.487 -0.166 0.000 1.273 149 N HN 0.658 nan 8.380 nan 0.000 0.497 150 T N -0.445 114.026 114.554 -0.139 0.000 3.188 150 T HA 0.257 4.607 4.350 -0.001 0.000 0.250 150 T C 1.024 175.673 174.700 -0.085 0.000 1.077 150 T CA -0.444 61.584 62.100 -0.121 0.000 0.967 150 T CB -0.004 68.785 68.868 -0.131 0.000 1.006 150 T HN 0.271 nan 8.240 nan 0.000 0.552 151 G N 1.680 110.435 108.800 -0.075 0.000 2.535 151 G HA2 0.391 4.350 3.960 -0.001 0.000 0.282 151 G HA3 0.391 4.350 3.960 -0.001 0.000 0.282 151 G C 0.311 175.188 174.900 -0.039 0.000 1.350 151 G CA -0.117 44.950 45.100 -0.055 0.000 1.039 151 G HN 0.371 nan 8.290 nan 0.000 0.509 152 D N -1.815 118.566 120.400 -0.032 0.000 2.349 152 D HA -0.065 4.575 4.640 -0.001 0.000 0.214 152 D C 1.040 177.324 176.300 -0.027 0.000 1.063 152 D CA -0.102 53.884 54.000 -0.022 0.000 0.847 152 D CB -0.173 40.615 40.800 -0.019 0.000 0.933 152 D HN 0.315 nan 8.370 nan 0.000 0.513 153 N N 1.519 120.198 118.700 -0.035 0.000 2.346 153 N HA 0.037 4.776 4.740 -0.001 0.000 0.225 153 N C 0.381 175.865 175.510 -0.044 0.000 1.144 153 N CA -0.410 52.617 53.050 -0.039 0.000 0.837 153 N CB -0.461 38.002 38.487 -0.039 0.000 1.069 153 N HN 0.508 nan 8.380 nan 0.000 0.487 154 I N -4.549 115.999 120.570 -0.037 0.000 2.982 154 I HA 0.556 4.725 4.170 -0.001 0.000 0.312 154 I C 1.437 177.513 176.117 -0.068 0.000 1.041 154 I CA -1.307 59.969 61.300 -0.040 0.000 1.053 154 I CB 1.614 39.607 38.000 -0.011 0.000 1.248 154 I HN -0.278 nan 8.210 nan 0.000 0.471 155 R N 1.576 121.997 120.500 -0.132 0.000 2.120 155 R HA -0.007 4.333 4.340 -0.001 0.000 0.234 155 R C -0.529 175.493 176.300 -0.463 0.000 1.123 155 R CA 1.633 57.532 56.100 -0.335 0.000 0.975 155 R CB -0.324 29.705 30.300 -0.452 0.000 0.866 155 R HN 0.706 nan 8.270 nan 0.000 0.446 156 Y N -0.135 120.201 120.300 0.060 0.000 2.681 156 Y HA 0.434 4.983 4.550 -0.001 0.000 0.347 156 Y C -2.278 173.736 175.900 0.190 0.000 1.029 156 Y CA -3.474 54.696 58.100 0.117 0.000 1.279 156 Y CB 1.344 39.902 38.460 0.163 0.000 1.096 156 Y HN -0.007 nan 8.280 nan 0.000 0.580 157 P HA 0.004 nan 4.420 nan 0.000 0.268 157 P C -0.130 177.249 177.300 0.131 0.000 1.205 157 P CA -0.010 63.169 63.100 0.132 0.000 0.771 157 P CB 0.867 32.599 31.700 0.055 0.000 0.858 158 V N 4.706 124.633 119.914 0.022 0.000 2.599 158 V HA -0.041 4.078 4.120 -0.001 0.000 0.300 158 V C 1.547 177.574 176.094 -0.112 0.000 1.034 158 V CA 1.196 63.386 62.300 -0.183 0.000 1.115 158 V CB -0.123 31.578 31.823 -0.202 0.000 0.934 158 V HN 0.620 nan 8.190 nan 0.000 0.485 159 M N 3.255 122.793 119.600 -0.102 0.000 2.337 159 M HA 0.383 4.862 4.480 -0.001 0.000 0.256 159 M C 0.808 177.125 176.300 0.029 0.000 1.075 159 M CA 0.668 55.979 55.300 0.018 0.000 1.024 159 M CB 0.816 33.474 32.600 0.097 0.000 1.429 159 M HN 0.915 nan 8.290 nan 0.000 0.497 160 G N 0.631 109.327 108.800 -0.173 0.000 2.350 160 G HA2 0.486 4.446 3.960 -0.001 0.000 0.282 160 G HA3 0.486 4.446 3.960 -0.001 0.000 0.282 160 G C -2.239 172.303 174.900 -0.596 0.000 1.314 160 G CA -0.377 44.363 45.100 -0.601 0.000 0.915 160 G HN 0.352 nan 8.290 nan 0.000 0.499 161 A N -0.968 121.320 122.820 -0.887 0.000 2.594 161 A HA 0.955 5.274 4.320 -0.001 0.000 0.296 161 A C 0.045 177.527 177.584 -0.171 0.000 1.061 161 A CA 0.592 52.438 52.037 -0.317 0.000 0.689 161 A CB 0.967 19.848 19.000 -0.198 0.000 1.280 161 A HN 2.373 nan 8.150 nan 0.000 0.406 162 T N -0.959 113.680 114.554 0.143 0.000 2.899 162 T HA 0.531 4.881 4.350 -0.001 0.000 0.295 162 T C -0.586 174.213 174.700 0.164 0.000 1.033 162 T CA 0.022 62.241 62.100 0.199 0.000 1.084 162 T CB 0.754 69.736 68.868 0.190 0.000 0.979 162 T HN 1.202 nan 8.240 nan 0.000 0.532 163 Y N 1.262 121.562 120.300 0.001 0.000 2.373 163 Y HA 0.423 4.972 4.550 -0.001 0.000 0.336 163 Y C -0.637 175.263 175.900 -0.001 0.000 0.979 163 Y CA -1.328 56.760 58.100 -0.020 0.000 1.080 163 Y CB 2.002 40.431 38.460 -0.052 0.000 1.190 163 Y HN 0.900 nan 8.280 nan 0.000 0.446 164 Q N 8.796 128.395 119.800 -0.334 0.000 2.381 164 Q HA 0.395 4.734 4.340 -0.001 0.000 0.263 164 Q C -2.335 173.271 176.000 -0.656 0.000 1.030 164 Q CA -2.197 53.371 55.803 -0.391 0.000 0.772 164 Q CB 1.966 30.607 28.738 -0.162 0.000 1.232 164 Q HN 0.442 nan 8.270 nan 0.000 0.476 165 P HA -0.101 nan 4.420 nan 0.000 0.218 165 P C 0.360 177.495 177.300 -0.274 0.000 1.149 165 P CA 1.146 63.893 63.100 -0.588 0.000 0.817 165 P CB 0.246 31.754 31.700 -0.319 0.000 0.785 166 R N -1.010 119.380 120.500 -0.183 0.000 2.299 166 R HA 0.252 4.592 4.340 -0.001 0.000 0.197 166 R C 1.093 177.353 176.300 -0.066 0.000 0.971 166 R CA -0.132 55.918 56.100 -0.083 0.000 1.030 166 R CB -0.226 30.068 30.300 -0.010 0.000 0.932 166 R HN 0.157 nan 8.270 nan 0.000 0.477 167 A N 0.340 123.097 122.820 -0.104 0.000 2.310 167 A HA 0.619 4.939 4.320 -0.001 0.000 0.260 167 A C 0.665 178.182 177.584 -0.112 0.000 1.112 167 A CA 0.473 52.466 52.037 -0.073 0.000 0.804 167 A CB 0.278 19.235 19.000 -0.072 0.000 1.081 167 A HN 0.345 nan 8.150 nan 0.000 0.499 168 G N -1.640 107.101 108.800 -0.098 0.000 2.452 168 G HA2 0.480 4.440 3.960 -0.001 0.000 0.224 168 G HA3 0.480 4.440 3.960 -0.001 0.000 0.224 168 G C -0.790 174.056 174.900 -0.091 0.000 1.208 168 G CA -0.058 44.960 45.100 -0.135 0.000 0.946 168 G HN 1.746 nan 8.290 nan 0.000 0.481 169 I N -2.681 117.830 120.570 -0.099 0.000 3.279 169 I HA 0.959 5.129 4.170 -0.001 0.000 0.315 169 I C -0.379 175.775 176.117 0.062 0.000 1.187 169 I CA -1.234 60.059 61.300 -0.012 0.000 0.953 169 I CB 1.896 39.882 38.000 -0.023 0.000 1.279 169 I HN 1.527 nan 8.210 nan 0.000 0.465 170 A N 1.872 124.778 122.820 0.142 0.000 2.594 170 A HA 0.720 5.040 4.320 -0.001 0.000 0.291 170 A C -1.376 176.278 177.584 0.117 0.000 1.105 170 A CA -0.734 51.461 52.037 0.263 0.000 0.694 170 A CB 1.790 21.037 19.000 0.412 0.000 1.291 170 A HN 0.665 nan 8.150 nan 0.000 0.410 171 K N 1.134 121.592 120.400 0.095 0.000 2.292 171 K HA 0.263 4.583 4.320 -0.001 0.000 0.290 171 K C 1.058 177.553 176.600 -0.173 0.000 1.083 171 K CA 0.117 56.279 56.287 -0.209 0.000 0.918 171 K CB -0.210 32.061 32.500 -0.381 0.000 1.089 171 K HN 0.805 nan 8.250 nan 0.000 0.473 172 H N 1.778 120.697 119.070 -0.252 0.000 2.321 172 H HA -0.174 4.382 4.556 -0.001 0.000 0.295 172 H C 0.536 175.694 175.328 -0.283 0.000 1.102 172 H CA 2.093 57.997 56.048 -0.240 0.000 1.266 172 H CB -0.354 29.079 29.762 -0.549 0.000 1.363 172 H HN 0.654 nan 8.280 nan 0.000 0.492 173 D N 0.616 121.003 120.400 -0.021 0.000 2.104 173 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 173 D C 2.068 177.795 176.300 -0.954 0.000 0.994 173 D CA 1.598 55.197 54.000 -0.668 0.000 0.830 173 D CB -0.407 39.898 40.800 -0.826 0.000 0.959 173 D HN 0.562 nan 8.370 nan 0.000 0.452 174 H N 0.062 118.805 119.070 -0.545 0.000 2.423 174 H HA 0.006 4.561 4.556 -0.001 0.000 0.297 174 H C 2.414 177.508 175.328 -0.390 0.000 1.075 174 H CA 0.191 56.058 56.048 -0.302 0.000 1.342 174 H CB -0.661 29.217 29.762 0.193 0.000 1.395 174 H HN 0.028 nan 8.280 nan 0.000 0.530 175 V N 1.095 120.885 119.914 -0.205 0.000 2.295 175 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 175 V C 2.722 178.701 176.094 -0.192 0.000 1.049 175 V CA 1.617 63.658 62.300 -0.433 0.000 1.024 175 V CB -1.071 30.645 31.823 -0.179 0.000 0.648 175 V HN 0.516 nan 8.190 nan 0.000 0.447 176 A N -0.412 122.363 122.820 -0.076 0.000 1.858 176 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 176 A C 1.949 179.663 177.584 0.215 0.000 1.190 176 A CA 2.026 54.096 52.037 0.056 0.000 0.617 176 A CB -0.813 18.174 19.000 -0.021 0.000 0.827 176 A HN 0.647 nan 8.150 nan 0.000 0.443 177 W N -0.321 121.029 121.300 0.083 0.000 2.350 177 W HA -0.034 4.625 4.660 -0.001 0.000 0.289 177 W C 2.740 179.278 176.519 0.033 0.000 1.215 177 W CA 0.589 58.037 57.345 0.173 0.000 1.236 177 W CB -1.387 28.198 29.460 0.209 0.000 1.130 177 W HN 0.468 nan 8.180 nan 0.000 0.541 178 A N -0.277 122.473 122.820 -0.117 0.000 1.877 178 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 178 A C 1.952 179.466 177.584 -0.117 0.000 1.186 178 A CA 1.396 53.295 52.037 -0.229 0.000 0.620 178 A CB -1.341 17.372 19.000 -0.478 0.000 0.822 178 A HN 0.194 nan 8.150 nan 0.000 0.443 179 F N 0.082 119.940 119.950 -0.154 0.000 2.134 179 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 179 F C 2.801 178.588 175.800 -0.022 0.000 1.097 179 F CA 1.005 58.882 58.000 -0.205 0.000 1.264 179 F CB -0.121 38.734 39.000 -0.242 0.000 1.001 179 F HN 0.282 nan 8.300 nan 0.000 0.479 180 A N -0.081 122.895 122.820 0.261 0.000 1.930 180 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 180 A C 2.220 179.970 177.584 0.276 0.000 1.175 180 A CA 1.511 53.679 52.037 0.218 0.000 0.627 180 A CB -0.712 18.398 19.000 0.183 0.000 0.815 180 A HN 0.325 nan 8.150 nan 0.000 0.443 181 R N -0.651 120.039 120.500 0.317 0.000 2.073 181 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 181 R C 1.886 178.340 176.300 0.257 0.000 1.134 181 R CA 1.561 57.836 56.100 0.290 0.000 0.952 181 R CB -0.140 30.343 30.300 0.305 0.000 0.850 181 R HN 0.190 nan 8.270 nan 0.000 0.433 182 K N 0.441 120.978 120.400 0.228 0.000 2.057 182 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 182 K C 1.927 178.695 176.600 0.280 0.000 1.050 182 K CA 1.478 57.917 56.287 0.252 0.000 0.935 182 K CB -0.557 32.097 32.500 0.257 0.000 0.715 182 K HN 0.281 nan 8.250 nan 0.000 0.439 183 A N 1.332 124.324 122.820 0.286 0.000 1.858 183 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 183 A C 2.143 179.829 177.584 0.170 0.000 1.190 183 A CA 2.121 54.291 52.037 0.221 0.000 0.617 183 A CB -0.888 18.223 19.000 0.184 0.000 0.827 183 A HN 0.480 nan 8.150 nan 0.000 0.443 184 N N -0.302 118.512 118.700 0.189 0.000 2.094 184 N HA -0.236 4.503 4.740 -0.001 0.000 0.191 184 N C 1.791 177.429 175.510 0.213 0.000 1.023 184 N CA 1.962 55.133 53.050 0.203 0.000 0.857 184 N CB -0.235 38.412 38.487 0.267 0.000 1.013 184 N HN 0.660 nan 8.380 nan 0.000 0.426 185 E N -0.303 120.031 120.200 0.224 0.000 2.072 185 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 185 E C 1.328 178.009 176.600 0.135 0.000 0.985 185 E CA 0.942 57.459 56.400 0.195 0.000 0.801 185 E CB -0.044 29.774 29.700 0.197 0.000 0.750 185 E HN 0.501 nan 8.360 nan 0.000 0.452 186 M N -0.607 119.066 119.600 0.122 0.000 2.722 186 M HA 0.065 4.544 4.480 -0.001 0.000 0.238 186 M C 1.111 177.455 176.300 0.073 0.000 1.098 186 M CA 0.920 56.267 55.300 0.079 0.000 1.062 186 M CB 0.609 33.239 32.600 0.049 0.000 1.573 186 M HN 0.404 nan 8.290 nan 0.000 0.531 187 G N -0.041 108.816 108.800 0.096 0.000 2.176 187 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.232 187 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.232 187 G C 0.099 175.062 174.900 0.105 0.000 0.986 187 G CA -0.294 44.863 45.100 0.096 0.000 0.643 187 G HN 0.295 nan 8.290 nan 0.000 0.522 188 V N 1.599 121.569 119.914 0.093 0.000 2.673 188 V HA 0.309 4.429 4.120 -0.001 0.000 0.303 188 V C 0.333 176.467 176.094 0.067 0.000 1.046 188 V CA 0.097 62.437 62.300 0.067 0.000 1.126 188 V CB 1.211 33.060 31.823 0.043 0.000 0.934 188 V HN 0.273 nan 8.190 nan 0.000 0.487 189 D N 4.151 124.571 120.400 0.033 0.000 2.280 189 D HA 0.431 5.070 4.640 -0.001 0.000 0.243 189 D C -0.125 176.130 176.300 -0.076 0.000 1.129 189 D CA -0.012 54.003 54.000 0.025 0.000 0.848 189 D CB 1.144 41.993 40.800 0.082 0.000 1.107 189 D HN 0.362 nan 8.370 nan 0.000 0.471 190 I N 4.142 124.675 120.570 -0.062 0.000 2.307 190 I HA 0.229 4.399 4.170 -0.001 0.000 0.289 190 I C -0.211 175.827 176.117 -0.132 0.000 1.021 190 I CA -0.618 60.593 61.300 -0.150 0.000 1.224 190 I CB 0.912 38.758 38.000 -0.258 0.000 1.376 190 I HN 0.077 nan 8.210 nan 0.000 0.470 191 I N 6.529 127.019 120.570 -0.133 0.000 2.355 191 I HA 0.386 4.555 4.170 -0.001 0.000 0.288 191 I C 0.061 176.121 176.117 -0.094 0.000 0.999 191 I CA -0.442 60.806 61.300 -0.087 0.000 1.163 191 I CB 1.107 39.065 38.000 -0.069 0.000 1.316 191 I HN 0.635 nan 8.210 nan 0.000 0.454 192 Q N 4.298 124.059 119.800 -0.064 0.000 2.252 192 Q HA 0.427 4.766 4.340 -0.001 0.000 0.256 192 Q C 0.033 176.023 176.000 -0.017 0.000 1.020 192 Q CA -0.841 54.931 55.803 -0.051 0.000 0.913 192 Q CB 1.156 29.877 28.738 -0.029 0.000 1.286 192 Q HN 0.471 nan 8.270 nan 0.000 0.480 193 N N -0.358 118.339 118.700 -0.003 0.000 2.716 193 N HA -0.193 4.546 4.740 -0.001 0.000 0.250 193 N C -1.161 174.337 175.510 -0.020 0.000 1.033 193 N CA 0.708 53.760 53.050 0.002 0.000 0.727 193 N CB -1.519 36.983 38.487 0.024 0.000 0.950 193 N HN 0.488 nan 8.380 nan 0.000 0.541 194 C N 0.861 120.135 119.300 -0.044 0.000 2.534 194 C HA 0.318 4.777 4.460 -0.001 0.000 0.309 194 C C 0.226 175.171 174.990 -0.075 0.000 1.072 194 C CA -0.869 58.117 59.018 -0.053 0.000 1.441 194 C CB 0.234 27.942 27.740 -0.053 0.000 1.906 194 C HN 0.325 nan 8.230 nan 0.000 0.429 195 E N 4.335 124.490 120.200 -0.074 0.000 2.130 195 E HA 0.384 4.733 4.350 -0.001 0.000 0.284 195 E C -0.559 175.977 176.600 -0.105 0.000 1.018 195 E CA -0.272 56.073 56.400 -0.092 0.000 0.817 195 E CB 1.255 30.906 29.700 -0.081 0.000 1.078 195 E HN 0.654 nan 8.360 nan 0.000 0.396 196 V N 4.980 124.816 119.914 -0.131 0.000 2.450 196 V HA -0.025 4.095 4.120 -0.001 0.000 0.281 196 V C 1.367 177.357 176.094 -0.173 0.000 1.019 196 V CA 0.951 63.135 62.300 -0.192 0.000 1.062 196 V CB 0.760 32.439 31.823 -0.239 0.000 0.979 196 V HN 0.885 nan 8.190 nan 0.000 0.477 197 T N 0.895 115.348 114.554 -0.170 0.000 3.044 197 T HA 0.525 4.874 4.350 -0.001 0.000 0.260 197 T C 0.572 175.214 174.700 -0.097 0.000 1.019 197 T CA 0.354 62.390 62.100 -0.106 0.000 0.921 197 T CB 0.554 69.380 68.868 -0.069 0.000 1.053 197 T HN 1.034 nan 8.240 nan 0.000 0.533 198 G N 0.057 108.731 108.800 -0.210 0.000 2.441 198 G HA2 0.529 4.488 3.960 -0.001 0.000 0.294 198 G HA3 0.529 4.488 3.960 -0.001 0.000 0.294 198 G C -2.245 172.463 174.900 -0.320 0.000 1.393 198 G CA -1.008 44.024 45.100 -0.113 0.000 0.796 198 G HN 0.152 nan 8.290 nan 0.000 0.494 199 F N -0.617 119.347 119.950 0.023 0.000 2.576 199 F HA 0.669 5.196 4.527 -0.001 0.000 0.313 199 F C 0.081 175.894 175.800 0.022 0.000 1.078 199 F CA -0.796 57.221 58.000 0.027 0.000 0.921 199 F CB 2.453 41.475 39.000 0.038 0.000 1.232 199 F HN 0.224 nan 8.300 nan 0.000 0.459 200 L N 3.067 124.415 121.223 0.209 0.000 2.282 200 L HA 0.565 4.904 4.340 -0.001 0.000 0.288 200 L C -0.808 176.135 176.870 0.121 0.000 1.033 200 L CA -0.598 54.315 54.840 0.122 0.000 0.807 200 L CB 1.625 43.730 42.059 0.076 0.000 1.209 200 L HN 0.601 nan 8.230 nan 0.000 0.423 201 K N 1.329 121.778 120.400 0.082 0.000 2.426 201 K HA 0.252 4.571 4.320 -0.001 0.000 0.251 201 K C -0.189 176.430 176.600 0.032 0.000 0.941 201 K CA -0.668 55.649 56.287 0.049 0.000 0.808 201 K CB 2.281 34.802 32.500 0.035 0.000 1.265 201 K HN 0.560 nan 8.250 nan 0.000 0.432 202 D N 0.410 120.821 120.400 0.019 0.000 2.417 202 D HA 0.119 4.759 4.640 -0.001 0.000 0.207 202 D C 0.571 176.876 176.300 0.007 0.000 1.075 202 D CA 0.259 54.267 54.000 0.015 0.000 0.851 202 D CB 0.818 41.626 40.800 0.013 0.000 0.976 202 D HN 0.586 nan 8.370 nan 0.000 0.505 203 G N -0.054 108.747 108.800 0.002 0.000 3.508 203 G HA2 0.105 4.064 3.960 -0.001 0.000 0.172 203 G HA3 0.105 4.064 3.960 -0.001 0.000 0.172 203 G C -0.191 174.703 174.900 -0.011 0.000 1.231 203 G CA -0.289 44.808 45.100 -0.004 0.000 1.218 203 G HN -0.014 nan 8.290 nan 0.000 0.709 204 E N 1.047 121.234 120.200 -0.022 0.000 2.349 204 E HA 0.211 4.561 4.350 -0.001 0.000 0.201 204 E C -0.171 176.394 176.600 -0.059 0.000 1.087 204 E CA 0.009 56.386 56.400 -0.038 0.000 1.128 204 E CB 0.358 30.035 29.700 -0.038 0.000 1.188 204 E HN 0.348 nan 8.360 nan 0.000 0.445 205 K N 0.473 120.846 120.400 -0.045 0.000 2.426 205 K HA 0.274 4.593 4.320 -0.001 0.000 0.254 205 K C -0.653 175.927 176.600 -0.033 0.000 0.936 205 K CA -0.556 55.698 56.287 -0.054 0.000 0.801 205 K CB 2.302 34.779 32.500 -0.038 0.000 1.139 205 K HN -0.096 nan 8.250 nan 0.000 0.424 206 V N 3.642 123.529 119.914 -0.046 0.000 2.811 206 V HA 0.191 4.310 4.120 -0.001 0.000 0.302 206 V C 0.579 176.697 176.094 0.041 0.000 1.063 206 V CA 1.139 63.445 62.300 0.009 0.000 1.088 206 V CB 1.312 33.140 31.823 0.009 0.000 0.982 206 V HN 1.092 nan 8.190 nan 0.000 0.485 207 T N 1.442 116.042 114.554 0.077 0.000 3.130 207 T HA 0.574 4.923 4.350 -0.001 0.000 0.288 207 T C 0.365 175.114 174.700 0.082 0.000 0.936 207 T CA 0.437 62.577 62.100 0.067 0.000 0.897 207 T CB 0.087 68.983 68.868 0.048 0.000 1.178 207 T HN 1.564 nan 8.240 nan 0.000 0.543 208 G N 0.925 109.793 108.800 0.114 0.000 2.321 208 G HA2 0.494 4.453 3.960 -0.001 0.000 0.296 208 G HA3 0.494 4.453 3.960 -0.001 0.000 0.296 208 G C -1.857 173.091 174.900 0.079 0.000 1.287 208 G CA -0.050 45.107 45.100 0.095 0.000 0.846 208 G HN 1.088 nan 8.290 nan 0.000 0.508 209 V N -2.574 117.331 119.914 -0.015 0.000 2.876 209 V HA 0.909 5.028 4.120 -0.001 0.000 0.312 209 V C -0.663 175.351 176.094 -0.133 0.000 1.085 209 V CA -1.323 60.870 62.300 -0.177 0.000 0.945 209 V CB 1.787 33.437 31.823 -0.288 0.000 1.017 209 V HN 0.865 nan 8.190 nan 0.000 0.428 210 K N 2.493 122.788 120.400 -0.175 0.000 2.143 210 K HA 0.836 5.155 4.320 -0.001 0.000 0.272 210 K C -0.159 176.358 176.600 -0.138 0.000 1.001 210 K CA 0.535 56.754 56.287 -0.114 0.000 0.915 210 K CB 1.305 33.760 32.500 -0.076 0.000 1.047 210 K HN 1.369 nan 8.250 nan 0.000 0.458 211 T N -1.241 113.259 114.554 -0.089 0.000 2.816 211 T HA 0.255 4.605 4.350 -0.001 0.000 0.299 211 T C 0.657 175.325 174.700 -0.054 0.000 1.230 211 T CA -0.185 61.865 62.100 -0.085 0.000 1.007 211 T CB 0.861 69.682 68.868 -0.077 0.000 1.289 211 T HN 0.523 nan 8.240 nan 0.000 0.508 212 T N -0.949 113.576 114.554 -0.048 0.000 3.163 212 T HA 0.143 4.492 4.350 -0.001 0.000 0.260 212 T C 1.227 175.915 174.700 -0.020 0.000 1.156 212 T CA 0.299 62.380 62.100 -0.031 0.000 1.072 212 T CB -0.323 68.527 68.868 -0.030 0.000 0.937 212 T HN 0.674 nan 8.240 nan 0.000 0.528 213 R N 0.492 120.979 120.500 -0.021 0.000 2.543 213 R HA 0.497 4.837 4.340 -0.001 0.000 0.323 213 R C 0.812 177.111 176.300 -0.002 0.000 1.002 213 R CA 0.126 56.222 56.100 -0.007 0.000 1.106 213 R CB 0.934 31.232 30.300 -0.003 0.000 1.280 213 R HN 0.529 nan 8.270 nan 0.000 0.549 214 G N 0.130 108.924 108.800 -0.010 0.000 2.408 214 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.682 214 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.682 214 G C -0.632 174.264 174.900 -0.007 0.000 1.303 214 G CA -1.116 43.981 45.100 -0.005 0.000 0.966 214 G HN -0.021 nan 8.290 nan 0.000 0.560 215 T N 0.306 114.858 114.554 -0.003 0.000 2.907 215 T HA 0.583 4.933 4.350 -0.001 0.000 0.298 215 T C 0.447 175.158 174.700 0.018 0.000 1.017 215 T CA 0.472 62.570 62.100 -0.002 0.000 1.118 215 T CB 0.583 69.451 68.868 -0.000 0.000 0.948 215 T HN 0.602 nan 8.240 nan 0.000 0.531 216 I N 3.035 123.621 120.570 0.027 0.000 2.512 216 I HA 0.360 4.529 4.170 -0.001 0.000 0.287 216 I C -0.475 175.689 176.117 0.078 0.000 1.069 216 I CA -0.727 60.618 61.300 0.075 0.000 1.056 216 I CB 1.648 39.721 38.000 0.122 0.000 1.229 216 I HN 0.347 nan 8.210 nan 0.000 0.429 217 L N 5.246 126.514 121.223 0.076 0.000 2.416 217 L HA 0.900 5.240 4.340 -0.001 0.000 0.262 217 L C 0.129 177.058 176.870 0.099 0.000 1.093 217 L CA -0.486 54.394 54.840 0.067 0.000 0.801 217 L CB 1.501 43.581 42.059 0.035 0.000 1.191 217 L HN 0.730 nan 8.230 nan 0.000 0.459 218 A N 0.041 122.916 122.820 0.091 0.000 2.540 218 A HA 0.551 4.870 4.320 -0.001 0.000 0.297 218 A C 0.320 177.957 177.584 0.089 0.000 1.056 218 A CA 0.022 52.126 52.037 0.111 0.000 0.700 218 A CB 1.176 20.254 19.000 0.131 0.000 1.280 218 A HN 0.804 nan 8.150 nan 0.000 0.398 219 G N 0.730 109.582 108.800 0.087 0.000 2.394 219 G HA2 0.192 4.151 3.960 -0.001 0.000 0.215 219 G HA3 0.192 4.151 3.960 -0.001 0.000 0.215 219 G C 0.578 175.532 174.900 0.090 0.000 1.165 219 G CA 0.946 46.089 45.100 0.071 0.000 0.784 219 G HN 0.667 nan 8.290 nan 0.000 0.535 220 K N -1.076 119.396 120.400 0.120 0.000 2.477 220 K HA 0.621 4.940 4.320 -0.001 0.000 0.255 220 K C -1.718 174.986 176.600 0.173 0.000 0.952 220 K CA -0.666 55.726 56.287 0.176 0.000 0.826 220 K CB 3.418 36.072 32.500 0.257 0.000 1.331 220 K HN -0.089 nan 8.250 nan 0.000 0.437 221 V N 1.311 121.342 119.914 0.195 0.000 2.588 221 V HA 0.689 4.809 4.120 -0.001 0.000 0.304 221 V C -1.116 175.121 176.094 0.239 0.000 1.042 221 V CA -0.784 61.632 62.300 0.193 0.000 0.877 221 V CB 1.704 33.657 31.823 0.217 0.000 0.996 221 V HN 0.901 nan 8.190 nan 0.000 0.425 222 A N 5.767 128.712 122.820 0.208 0.000 2.330 222 A HA 0.860 5.179 4.320 -0.001 0.000 0.313 222 A C -0.967 176.722 177.584 0.175 0.000 1.124 222 A CA -0.521 51.643 52.037 0.211 0.000 0.774 222 A CB 0.893 19.985 19.000 0.152 0.000 1.198 222 A HN 0.796 nan 8.150 nan 0.000 0.465 223 L N 2.371 123.710 121.223 0.194 0.000 2.257 223 L HA 0.594 4.933 4.340 -0.001 0.000 0.290 223 L C 0.604 177.570 176.870 0.161 0.000 1.044 223 L CA -0.297 54.658 54.840 0.191 0.000 0.810 223 L CB 1.643 43.840 42.059 0.231 0.000 1.193 223 L HN 0.817 nan 8.230 nan 0.000 0.425 224 A N 2.363 125.255 122.820 0.119 0.000 3.253 224 A HA 0.512 4.831 4.320 -0.001 0.000 0.290 224 A C 0.884 178.503 177.584 0.058 0.000 0.950 224 A CA -0.186 51.910 52.037 0.098 0.000 0.986 224 A CB 0.207 19.248 19.000 0.069 0.000 1.104 224 A HN 0.821 nan 8.150 nan 0.000 0.481 225 G N -0.668 108.184 108.800 0.086 0.000 3.337 225 G HA2 0.485 4.445 3.960 -0.001 0.000 0.246 225 G HA3 0.485 4.445 3.960 -0.001 0.000 0.246 225 G C 1.036 175.997 174.900 0.101 0.000 1.131 225 G CA 0.933 46.081 45.100 0.080 0.000 0.773 225 G HN 1.660 nan 8.290 nan 0.000 0.544 226 A N 0.132 122.995 122.820 0.072 0.000 5.195 226 A HA -0.242 4.078 4.320 -0.001 0.000 0.339 226 A C 2.426 180.043 177.584 0.055 0.000 1.740 226 A CA 2.319 54.383 52.037 0.046 0.000 0.704 226 A CB -1.569 17.416 19.000 -0.025 0.000 1.441 226 A HN 1.418 nan 8.150 nan 0.000 0.397 227 G N -2.561 106.260 108.800 0.035 0.000 2.498 227 G HA2 0.008 3.968 3.960 -0.001 0.000 0.219 227 G HA3 0.008 3.968 3.960 -0.001 0.000 0.219 227 G C 0.872 175.721 174.900 -0.085 0.000 1.119 227 G CA 1.773 46.831 45.100 -0.071 0.000 0.766 227 G HN 0.972 nan 8.290 nan 0.000 0.552 228 H N -0.465 118.664 119.070 0.098 0.000 2.517 228 H HA 0.311 4.867 4.556 -0.001 0.000 0.282 228 H C 2.349 177.730 175.328 0.087 0.000 1.023 228 H CA 0.267 56.400 56.048 0.141 0.000 1.169 228 H CB 0.685 30.502 29.762 0.092 0.000 1.454 228 H HN 0.211 nan 8.280 nan 0.000 0.556 229 S N -0.356 115.424 115.700 0.133 0.000 2.370 229 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 229 S C 2.216 176.827 174.600 0.018 0.000 1.033 229 S CA 1.486 59.736 58.200 0.085 0.000 1.011 229 S CB -0.091 63.148 63.200 0.065 0.000 0.852 229 S HN 0.430 nan 8.310 nan 0.000 0.457 230 S N 1.084 116.787 115.700 0.005 0.000 2.370 230 S HA -0.081 4.388 4.470 -0.001 0.000 0.226 230 S C 2.011 176.593 174.600 -0.031 0.000 1.033 230 S CA 1.100 59.272 58.200 -0.046 0.000 1.011 230 S CB -0.426 62.763 63.200 -0.018 0.000 0.852 230 S HN 0.346 nan 8.310 nan 0.000 0.457 231 V N 1.571 121.508 119.914 0.038 0.000 2.343 231 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 231 V C 2.212 178.345 176.094 0.065 0.000 1.051 231 V CA 1.329 63.654 62.300 0.043 0.000 1.036 231 V CB -0.576 31.299 31.823 0.086 0.000 0.654 231 V HN 0.327 nan 8.190 nan 0.000 0.451 232 L N 0.129 121.410 121.223 0.097 0.000 2.044 232 L HA 0.054 4.394 4.340 -0.001 0.000 0.205 232 L C 2.613 179.522 176.870 0.066 0.000 1.075 232 L CA 2.142 57.100 54.840 0.195 0.000 0.747 232 L CB -1.611 40.588 42.059 0.232 0.000 0.903 232 L HN 0.285 nan 8.230 nan 0.000 0.435 233 A N -0.761 121.963 122.820 -0.160 0.000 1.883 233 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 233 A C 2.328 179.682 177.584 -0.383 0.000 1.186 233 A CA 1.930 53.616 52.037 -0.585 0.000 0.624 233 A CB -0.622 17.772 19.000 -1.010 0.000 0.822 233 A HN 0.515 nan 8.150 nan 0.000 0.444 234 E N -0.189 119.887 120.200 -0.207 0.000 2.077 234 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 234 E C 1.945 178.532 176.600 -0.021 0.000 0.989 234 E CA 1.107 57.442 56.400 -0.109 0.000 0.800 234 E CB -0.222 29.438 29.700 -0.067 0.000 0.746 234 E HN 0.632 nan 8.360 nan 0.000 0.452 235 L N 0.261 121.518 121.223 0.058 0.000 2.083 235 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 235 L C 2.513 179.496 176.870 0.188 0.000 1.083 235 L CA 1.091 56.043 54.840 0.186 0.000 0.752 235 L CB -0.346 41.921 42.059 0.347 0.000 0.899 235 L HN 0.221 nan 8.230 nan 0.000 0.433 236 A N -0.624 122.167 122.820 -0.049 0.000 2.206 236 A HA 0.212 4.531 4.320 -0.001 0.000 0.211 236 A C 1.664 179.229 177.584 -0.032 0.000 1.158 236 A CA 0.781 52.627 52.037 -0.319 0.000 0.761 236 A CB -0.423 18.220 19.000 -0.595 0.000 0.801 236 A HN 0.533 nan 8.150 nan 0.000 0.473 237 G N -1.295 107.511 108.800 0.009 0.000 2.160 237 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.244 237 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.244 237 G C -0.044 174.936 174.900 0.132 0.000 1.022 237 G CA 0.438 45.564 45.100 0.042 0.000 0.741 237 G HN 1.518 nan 8.290 nan 0.000 0.508 238 F N -1.599 118.294 119.950 -0.094 0.000 2.629 238 F HA 0.875 5.401 4.527 -0.001 0.000 0.316 238 F C -0.242 175.526 175.800 -0.054 0.000 1.081 238 F CA -1.745 56.210 58.000 -0.074 0.000 0.954 238 F CB 1.176 40.122 39.000 -0.089 0.000 1.337 238 F HN 0.028 nan 8.300 nan 0.000 0.474 239 E N 2.110 122.267 120.200 -0.072 0.000 2.216 239 E HA 0.523 4.873 4.350 -0.001 0.000 0.279 239 E C -1.301 175.206 176.600 -0.156 0.000 0.997 239 E CA -0.752 55.556 56.400 -0.152 0.000 0.817 239 E CB 2.264 31.942 29.700 -0.036 0.000 1.096 239 E HN 0.554 nan 8.360 nan 0.000 0.393 240 L N 4.367 125.460 121.223 -0.217 0.000 2.356 240 L HA 0.349 4.688 4.340 -0.001 0.000 0.277 240 L C -2.081 174.693 176.870 -0.160 0.000 0.996 240 L CA -1.953 52.798 54.840 -0.148 0.000 0.822 240 L CB 2.035 43.992 42.059 -0.170 0.000 1.256 240 L HN 0.382 nan 8.230 nan 0.000 0.413 241 P HA 0.217 nan 4.420 nan 0.000 0.220 241 P C -0.754 176.386 177.300 -0.267 0.000 1.806 241 P CA 0.016 62.924 63.100 -0.319 0.000 0.976 241 P CB -0.447 30.869 31.700 -0.639 0.000 1.952 242 I N -2.622 117.851 120.570 -0.161 0.000 3.067 242 I HA 0.657 4.827 4.170 -0.001 0.000 0.312 242 I C -0.749 175.310 176.117 -0.096 0.000 1.073 242 I CA -1.226 60.008 61.300 -0.111 0.000 1.016 242 I CB 2.228 40.181 38.000 -0.078 0.000 1.227 242 I HN -0.199 nan 8.210 nan 0.000 0.456 243 Q N 1.766 121.511 119.800 -0.091 0.000 2.389 243 Q HA 0.488 4.827 4.340 -0.001 0.000 0.277 243 Q C -1.510 174.316 176.000 -0.290 0.000 1.082 243 Q CA -0.755 54.943 55.803 -0.176 0.000 0.810 243 Q CB 2.553 31.212 28.738 -0.132 0.000 1.374 243 Q HN 0.788 nan 8.270 nan 0.000 0.422 244 S N 1.854 117.274 115.700 -0.467 0.000 2.456 244 S HA 0.521 4.991 4.470 -0.001 0.000 0.316 244 S C -0.793 173.385 174.600 -0.702 0.000 1.089 244 S CA -0.599 57.266 58.200 -0.559 0.000 1.101 244 S CB 0.507 63.207 63.200 -0.833 0.000 0.995 244 S HN 0.332 nan 8.310 nan 0.000 0.468 245 H N 2.025 120.921 119.070 -0.289 0.000 2.679 245 H HA 0.415 4.971 4.556 -0.001 0.000 0.367 245 H C -2.759 172.417 175.328 -0.253 0.000 1.162 245 H CA -2.144 53.742 56.048 -0.270 0.000 1.181 245 H CB 1.538 31.169 29.762 -0.218 0.000 1.693 245 H HN 0.256 nan 8.280 nan 0.000 0.538 246 P HA 0.066 nan 4.420 nan 0.000 0.271 246 P C -0.711 176.529 177.300 -0.099 0.000 1.216 246 P CA -0.294 62.739 63.100 -0.111 0.000 0.776 246 P CB 0.670 32.294 31.700 -0.126 0.000 0.881 247 L N 2.882 124.065 121.223 -0.067 0.000 2.410 247 L HA 0.377 4.717 4.340 -0.001 0.000 0.270 247 L C -0.750 176.056 176.870 -0.107 0.000 0.983 247 L CA -0.304 54.489 54.840 -0.077 0.000 0.822 247 L CB 1.807 43.846 42.059 -0.033 0.000 1.285 247 L HN 0.306 nan 8.230 nan 0.000 0.409 248 Q N 2.937 122.634 119.800 -0.172 0.000 2.226 248 Q HA 0.912 5.251 4.340 -0.001 0.000 0.256 248 Q C -0.991 174.763 176.000 -0.410 0.000 0.962 248 Q CA -0.702 54.934 55.803 -0.279 0.000 0.887 248 Q CB 2.227 30.825 28.738 -0.233 0.000 1.282 248 Q HN 0.848 nan 8.270 nan 0.000 0.449 249 A N 1.207 123.572 122.820 -0.758 0.000 2.588 249 A HA 0.851 5.170 4.320 -0.001 0.000 0.290 249 A C -1.833 175.015 177.584 -1.227 0.000 1.136 249 A CA -0.631 50.850 52.037 -0.926 0.000 0.681 249 A CB 1.266 19.688 19.000 -0.965 0.000 1.282 249 A HN 0.584 nan 8.150 nan 0.000 0.421 250 L N -1.902 118.796 121.223 -0.875 0.000 2.540 250 L HA 0.943 5.282 4.340 -0.001 0.000 0.256 250 L C -0.700 176.151 176.870 -0.032 0.000 1.001 250 L CA -0.890 53.710 54.840 -0.399 0.000 0.843 250 L CB 1.525 43.472 42.059 -0.185 0.000 1.436 250 L HN 1.357 nan 8.230 nan 0.000 0.410 251 V N -1.705 118.341 119.914 0.220 0.000 2.914 251 V HA 0.958 5.077 4.120 -0.001 0.000 0.314 251 V C 0.318 176.480 176.094 0.114 0.000 1.084 251 V CA 0.244 62.655 62.300 0.186 0.000 0.963 251 V CB 1.273 33.250 31.823 0.257 0.000 1.025 251 V HN 1.284 nan 8.190 nan 0.000 0.432 252 S N 1.716 117.461 115.700 0.074 0.000 2.666 252 S HA 0.536 5.005 4.470 -0.001 0.000 0.279 252 S C 0.173 174.830 174.600 0.095 0.000 1.149 252 S CA -0.187 58.079 58.200 0.110 0.000 1.020 252 S CB 0.907 64.192 63.200 0.142 0.000 1.127 252 S HN 1.217 nan 8.310 nan 0.000 0.537 253 E N 0.235 120.483 120.200 0.079 0.000 2.385 253 E HA 0.286 4.635 4.350 -0.001 0.000 0.254 253 E C -0.477 175.987 176.600 -0.226 0.000 1.228 253 E CA -0.691 55.657 56.400 -0.087 0.000 0.956 253 E CB 0.162 29.773 29.700 -0.148 0.000 1.116 253 E HN 0.655 nan 8.360 nan 0.000 0.507 254 L N 0.969 122.006 121.223 -0.311 0.000 2.367 254 L HA 0.276 4.615 4.340 -0.001 0.000 0.275 254 L C -0.358 176.176 176.870 -0.561 0.000 1.129 254 L CA -0.087 54.589 54.840 -0.274 0.000 0.839 254 L CB -0.198 41.757 42.059 -0.173 0.000 1.133 254 L HN 0.392 nan 8.230 nan 0.000 0.453 255 F N 0.462 120.404 119.950 -0.013 0.000 2.577 255 F HA 0.352 4.879 4.527 -0.001 0.000 0.318 255 F C 0.573 176.370 175.800 -0.005 0.000 1.065 255 F CA -0.905 57.094 58.000 -0.001 0.000 0.929 255 F CB 1.373 40.373 39.000 -0.000 0.000 1.237 255 F HN 0.420 nan 8.300 nan 0.000 0.468 256 E N 1.949 122.279 120.200 0.217 0.000 2.459 256 E HA 0.045 4.395 4.350 -0.001 0.000 0.264 256 E C -2.311 174.370 176.600 0.135 0.000 1.055 256 E CA -1.327 55.150 56.400 0.129 0.000 0.957 256 E CB 0.016 29.785 29.700 0.114 0.000 0.952 256 E HN 0.145 nan 8.360 nan 0.000 0.448 257 P HA -0.100 nan 4.420 nan 0.000 0.262 257 P C 0.114 177.472 177.300 0.096 0.000 1.199 257 P CA 0.470 63.619 63.100 0.082 0.000 0.763 257 P CB 0.412 32.144 31.700 0.054 0.000 0.790 258 V N -0.109 119.881 119.914 0.127 0.000 3.359 258 V HA 0.244 4.364 4.120 -0.001 0.000 0.270 258 V C 0.147 176.366 176.094 0.207 0.000 1.583 258 V CA 0.361 62.743 62.300 0.137 0.000 1.019 258 V CB -0.309 31.592 31.823 0.131 0.000 0.831 258 V HN 0.429 nan 8.190 nan 0.000 0.426 259 H N 3.518 122.642 119.070 0.090 0.000 2.866 259 H HA 0.605 5.161 4.556 -0.001 0.000 0.287 259 H C -2.138 173.232 175.328 0.071 0.000 1.106 259 H CA -2.030 54.078 56.048 0.100 0.000 1.396 259 H CB 2.265 32.114 29.762 0.146 0.000 1.469 259 H HN 0.112 nan 8.280 nan 0.000 0.500 260 P HA 0.045 nan 4.420 nan 0.000 0.235 260 P C 0.385 177.597 177.300 -0.145 0.000 1.177 260 P CA 0.400 63.461 63.100 -0.065 0.000 0.785 260 P CB 1.089 32.794 31.700 0.009 0.000 0.885 261 T N -1.089 113.299 114.554 -0.277 0.000 2.742 261 T HA 0.450 4.800 4.350 -0.001 0.000 0.282 261 T C -1.190 173.356 174.700 -0.257 0.000 1.025 261 T CA -0.630 61.378 62.100 -0.153 0.000 1.020 261 T CB 1.352 70.244 68.868 0.041 0.000 1.317 261 T HN -0.360 nan 8.240 nan 0.000 0.538 262 V N 2.108 122.010 119.914 -0.020 0.000 2.439 262 V HA 0.623 4.743 4.120 -0.001 0.000 0.282 262 V C -0.344 175.880 176.094 0.216 0.000 1.039 262 V CA -0.563 61.783 62.300 0.077 0.000 0.913 262 V CB 1.335 33.188 31.823 0.051 0.000 0.983 262 V HN 0.630 nan 8.190 nan 0.000 0.460 263 V N 6.318 126.443 119.914 0.351 0.000 2.487 263 V HA 0.555 4.674 4.120 -0.001 0.000 0.298 263 V C -0.170 176.138 176.094 0.356 0.000 1.028 263 V CA -0.371 62.156 62.300 0.378 0.000 0.860 263 V CB 1.672 33.847 31.823 0.587 0.000 0.991 263 V HN 0.861 nan 8.190 nan 0.000 0.427 264 M N 3.612 123.392 119.600 0.299 0.000 2.465 264 M HA 0.633 5.113 4.480 -0.001 0.000 0.316 264 M C -0.534 175.997 176.300 0.385 0.000 1.121 264 M CA -0.389 55.157 55.300 0.410 0.000 0.934 264 M CB 2.287 35.000 32.600 0.189 0.000 1.692 264 M HN 0.556 nan 8.290 nan 0.000 0.444 265 S N 0.720 116.698 115.700 0.464 0.000 2.575 265 S HA 0.437 4.906 4.470 -0.001 0.000 0.278 265 S C -0.206 174.632 174.600 0.398 0.000 1.139 265 S CA -0.688 57.748 58.200 0.393 0.000 0.954 265 S CB 1.007 64.435 63.200 0.381 0.000 1.054 265 S HN 0.781 nan 8.310 nan 0.000 0.483 266 N N 2.385 121.268 118.700 0.305 0.000 2.368 266 N HA 0.019 4.759 4.740 -0.001 0.000 0.176 266 N C 1.311 176.825 175.510 0.007 0.000 1.021 266 N CA 0.748 53.862 53.050 0.106 0.000 0.888 266 N CB -0.362 38.158 38.487 0.055 0.000 0.995 266 N HN 0.755 nan 8.380 nan 0.000 0.437 267 H N -0.044 119.000 119.070 -0.042 0.000 2.436 267 H HA 0.198 4.753 4.556 -0.001 0.000 0.294 267 H C -0.005 175.150 175.328 -0.287 0.000 1.048 267 H CA 0.693 56.608 56.048 -0.221 0.000 1.353 267 H CB 0.538 30.134 29.762 -0.277 0.000 1.414 267 H HN 0.031 nan 8.280 nan 0.000 0.536 268 I N 1.746 122.179 120.570 -0.228 0.000 2.428 268 I HA 0.036 4.205 4.170 -0.001 0.000 0.279 268 I C -0.335 175.775 176.117 -0.012 0.000 1.040 268 I CA -0.222 60.976 61.300 -0.171 0.000 1.171 268 I CB 1.105 38.945 38.000 -0.267 0.000 1.312 268 I HN 0.188 nan 8.210 nan 0.000 0.470 269 H N 6.591 125.578 119.070 -0.139 0.000 2.911 269 H HA 0.526 5.081 4.556 -0.001 0.000 0.273 269 H C -1.248 173.939 175.328 -0.236 0.000 1.157 269 H CA -0.159 55.784 56.048 -0.175 0.000 1.402 269 H CB 1.110 30.759 29.762 -0.189 0.000 1.463 269 H HN 0.392 nan 8.280 nan 0.000 0.475 270 V N 6.246 125.969 119.914 -0.318 0.000 3.225 270 V HA 0.297 4.417 4.120 -0.001 0.000 0.293 270 V C -2.131 173.852 176.094 -0.186 0.000 1.405 270 V CA -0.651 61.409 62.300 -0.399 0.000 1.038 270 V CB 2.407 34.180 31.823 -0.083 0.000 1.123 270 V HN 0.603 nan 8.190 nan 0.000 0.447 271 Y N 3.279 123.582 120.300 0.005 0.000 2.386 271 Y HA 0.851 5.400 4.550 -0.001 0.000 0.334 271 Y C -0.250 175.685 175.900 0.058 0.000 1.002 271 Y CA -1.000 57.137 58.100 0.062 0.000 1.068 271 Y CB 1.912 40.386 38.460 0.025 0.000 1.203 271 Y HN 0.611 nan 8.280 nan 0.000 0.443 272 V N 2.534 122.611 119.914 0.272 0.000 3.077 272 V HA 0.898 5.018 4.120 -0.001 0.000 0.299 272 V C -1.321 174.927 176.094 0.257 0.000 1.276 272 V CA -0.328 62.073 62.300 0.170 0.000 0.993 272 V CB 2.309 34.157 31.823 0.041 0.000 1.076 272 V HN 0.943 nan 8.190 nan 0.000 0.434 273 S N 4.170 119.965 115.700 0.160 0.000 2.651 273 S HA 0.666 5.136 4.470 -0.001 0.000 0.279 273 S C -1.154 173.495 174.600 0.081 0.000 1.148 273 S CA -0.731 57.514 58.200 0.075 0.000 0.837 273 S CB 2.013 65.210 63.200 -0.005 0.000 1.138 273 S HN 1.079 nan 8.310 nan 0.000 0.478 274 Q N 0.943 120.748 119.800 0.009 0.000 2.357 274 Q HA 0.637 4.976 4.340 -0.001 0.000 0.266 274 Q C -0.163 175.841 176.000 0.006 0.000 1.021 274 Q CA -0.832 54.989 55.803 0.029 0.000 0.784 274 Q CB 1.321 30.102 28.738 0.072 0.000 1.243 274 Q HN 1.030 nan 8.270 nan 0.000 0.465 275 A N 3.029 125.856 122.820 0.011 0.000 2.547 275 A HA -0.101 4.219 4.320 -0.001 0.000 0.233 275 A C 0.837 178.453 177.584 0.054 0.000 1.067 275 A CA 0.278 52.329 52.037 0.022 0.000 0.763 275 A CB 0.106 19.107 19.000 0.002 0.000 1.007 275 A HN 1.074 nan 8.150 nan 0.000 0.506 276 H N 1.077 120.145 119.070 -0.003 0.000 2.387 276 H HA -0.149 4.406 4.556 -0.001 0.000 0.299 276 H C 1.797 177.139 175.328 0.024 0.000 1.099 276 H CA 2.347 58.403 56.048 0.012 0.000 1.315 276 H CB 0.157 29.934 29.762 0.025 0.000 1.380 276 H HN 0.803 nan 8.280 nan 0.000 0.513 277 K N -0.464 119.909 120.400 -0.046 0.000 2.209 277 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 277 K C 1.220 177.767 176.600 -0.089 0.000 1.048 277 K CA 1.350 57.587 56.287 -0.084 0.000 0.940 277 K CB 0.095 32.605 32.500 0.017 0.000 0.729 277 K HN 0.553 nan 8.250 nan 0.000 0.451 278 G N 0.508 109.281 108.800 -0.046 0.000 2.318 278 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.172 278 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.172 278 G C -0.515 174.410 174.900 0.043 0.000 1.002 278 G CA 0.040 45.134 45.100 -0.010 0.000 0.697 278 G HN 0.412 nan 8.290 nan 0.000 0.483 279 E N 2.121 122.337 120.200 0.027 0.000 2.313 279 E HA 0.513 4.862 4.350 -0.001 0.000 0.272 279 E C 0.144 176.763 176.600 0.033 0.000 1.038 279 E CA -0.681 55.749 56.400 0.050 0.000 0.863 279 E CB 1.248 30.970 29.700 0.036 0.000 1.060 279 E HN 0.359 nan 8.360 nan 0.000 0.402 280 L N 1.803 123.023 121.223 -0.005 0.000 2.416 280 L HA 0.195 4.535 4.340 -0.001 0.000 0.272 280 L C -0.148 176.699 176.870 -0.039 0.000 1.161 280 L CA -0.588 54.187 54.840 -0.109 0.000 0.845 280 L CB 0.801 42.641 42.059 -0.364 0.000 1.119 280 L HN 0.325 nan 8.230 nan 0.000 0.464 281 V N 4.965 124.870 119.914 -0.016 0.000 2.443 281 V HA 0.494 4.613 4.120 -0.001 0.000 0.293 281 V C -0.195 175.902 176.094 0.005 0.000 1.021 281 V CA -0.359 61.965 62.300 0.039 0.000 0.848 281 V CB 1.728 33.582 31.823 0.052 0.000 0.998 281 V HN 0.772 nan 8.190 nan 0.000 0.424 282 M N 3.917 123.494 119.600 -0.038 0.000 2.501 282 M HA 0.874 5.354 4.480 -0.001 0.000 0.293 282 M C -0.339 175.886 176.300 -0.126 0.000 1.192 282 M CA -0.188 55.072 55.300 -0.067 0.000 0.886 282 M CB 2.509 35.043 32.600 -0.111 0.000 1.710 282 M HN 0.790 nan 8.290 nan 0.000 0.457 283 G N 1.245 109.994 108.800 -0.085 0.000 2.682 283 G HA2 0.890 4.850 3.960 -0.001 0.000 0.290 283 G HA3 0.890 4.850 3.960 -0.001 0.000 0.290 283 G C -1.860 172.858 174.900 -0.303 0.000 1.425 283 G CA -0.089 44.916 45.100 -0.159 0.000 0.807 283 G HN 1.035 nan 8.290 nan 0.000 0.482 284 A N -1.169 121.417 122.820 -0.390 0.000 3.972 284 A HA 0.943 5.262 4.320 -0.001 0.000 0.166 284 A C 0.734 178.049 177.584 -0.449 0.000 0.722 284 A CA 0.391 51.956 52.037 -0.785 0.000 1.045 284 A CB 0.034 18.605 19.000 -0.717 0.000 1.949 284 A HN 2.010 nan 8.150 nan 0.000 0.853 285 G N -0.422 108.207 108.800 -0.286 0.000 2.606 285 G HA2 0.473 4.433 3.960 -0.001 0.000 0.252 285 G HA3 0.473 4.433 3.960 -0.001 0.000 0.252 285 G C -0.044 174.824 174.900 -0.053 0.000 1.206 285 G CA -0.315 44.802 45.100 0.029 0.000 0.861 285 G HN 0.631 nan 8.290 nan 0.000 0.561 286 I N -0.216 120.329 120.570 -0.042 0.000 2.779 286 I HA 0.027 4.196 4.170 -0.001 0.000 0.285 286 I C -0.100 175.920 176.117 -0.161 0.000 1.134 286 I CA -0.245 60.987 61.300 -0.113 0.000 1.398 286 I CB 0.773 38.683 38.000 -0.149 0.000 1.404 286 I HN 0.421 nan 8.210 nan 0.000 0.587 287 D N 2.982 123.245 120.400 -0.229 0.000 2.312 287 D HA 0.063 4.702 4.640 -0.001 0.000 0.252 287 D C 0.854 176.900 176.300 -0.423 0.000 1.150 287 D CA 0.078 53.875 54.000 -0.338 0.000 0.870 287 D CB 1.104 41.583 40.800 -0.535 0.000 1.153 287 D HN 0.488 nan 8.370 nan 0.000 0.457 288 S N 1.713 117.258 115.700 -0.259 0.000 2.527 288 S HA -0.065 4.404 4.470 -0.001 0.000 0.222 288 S C 0.639 175.271 174.600 0.053 0.000 0.985 288 S CA -0.036 58.059 58.200 -0.175 0.000 0.921 288 S CB -0.439 62.728 63.200 -0.054 0.000 0.772 288 S HN 0.561 nan 8.310 nan 0.000 0.529 289 Y N 1.338 121.746 120.300 0.181 0.000 2.295 289 Y HA 0.673 5.222 4.550 -0.001 0.000 0.331 289 Y C -0.011 175.988 175.900 0.164 0.000 1.311 289 Y CA -1.853 56.345 58.100 0.164 0.000 1.430 289 Y CB -0.214 38.302 38.460 0.092 0.000 1.339 289 Y HN -0.181 nan 8.280 nan 0.000 0.552 290 N N 0.174 118.990 118.700 0.194 0.000 2.530 290 N HA 0.548 5.287 4.740 -0.001 0.000 0.273 290 N C -0.441 175.130 175.510 0.102 0.000 1.173 290 N CA 0.230 53.235 53.050 -0.074 0.000 0.967 290 N CB 1.344 39.788 38.487 -0.072 0.000 1.109 290 N HN 1.014 nan 8.380 nan 0.000 0.453 291 G N 0.435 109.174 108.800 -0.102 0.000 2.750 291 G HA2 0.349 4.309 3.960 -0.001 0.000 0.298 291 G HA3 0.349 4.309 3.960 -0.001 0.000 0.298 291 G C -1.246 173.563 174.900 -0.151 0.000 1.412 291 G CA -0.472 44.658 45.100 0.050 0.000 1.078 291 G HN 0.539 nan 8.290 nan 0.000 0.573 292 Y N 1.433 121.735 120.300 0.003 0.000 2.584 292 Y HA 0.274 4.823 4.550 -0.001 0.000 0.254 292 Y C 2.143 178.062 175.900 0.031 0.000 1.177 292 Y CA 0.261 58.343 58.100 -0.031 0.000 1.216 292 Y CB 1.648 40.068 38.460 -0.066 0.000 1.172 292 Y HN 0.679 nan 8.280 nan 0.000 0.529 293 G N -0.609 108.297 108.800 0.177 0.000 2.744 293 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.211 293 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.211 293 G C 0.634 175.615 174.900 0.135 0.000 1.143 293 G CA 0.103 45.296 45.100 0.156 0.000 0.788 293 G HN 0.418 nan 8.290 nan 0.000 0.534 294 Q N -0.914 118.954 119.800 0.113 0.000 2.487 294 Q HA -0.213 4.127 4.340 -0.001 0.000 0.279 294 Q C 0.197 176.273 176.000 0.126 0.000 1.228 294 Q CA 1.254 57.128 55.803 0.118 0.000 0.873 294 Q CB -1.892 26.934 28.738 0.147 0.000 1.260 294 Q HN 0.900 nan 8.270 nan 0.000 0.471 295 R N -2.415 118.148 120.500 0.104 0.000 2.712 295 R HA 0.830 5.169 4.340 -0.001 0.000 0.272 295 R C -0.583 175.778 176.300 0.102 0.000 1.032 295 R CA -0.429 55.732 56.100 0.102 0.000 0.874 295 R CB 1.137 31.508 30.300 0.118 0.000 1.256 295 R HN 0.105 nan 8.270 nan 0.000 0.468 296 G N -0.230 108.622 108.800 0.088 0.000 2.663 296 G HA2 0.621 4.581 3.960 -0.001 0.000 0.299 296 G HA3 0.621 4.581 3.960 -0.001 0.000 0.299 296 G C -1.496 173.446 174.900 0.070 0.000 1.372 296 G CA -0.567 44.600 45.100 0.112 0.000 0.781 296 G HN 0.720 nan 8.290 nan 0.000 0.491 297 A N -0.636 122.198 122.820 0.024 0.000 2.425 297 A HA 0.521 4.841 4.320 -0.001 0.000 0.249 297 A C 0.744 178.248 177.584 -0.134 0.000 1.084 297 A CA -0.225 51.788 52.037 -0.040 0.000 0.781 297 A CB 0.251 19.184 19.000 -0.111 0.000 1.019 297 A HN 1.086 nan 8.150 nan 0.000 0.490 298 F N 1.887 121.765 119.950 -0.119 0.000 2.269 298 F HA -0.190 4.337 4.527 -0.001 0.000 0.301 298 F C 2.174 177.918 175.800 -0.093 0.000 1.082 298 F CA 2.492 60.441 58.000 -0.086 0.000 1.360 298 F CB -0.467 38.527 39.000 -0.010 0.000 1.041 298 F HN 0.909 nan 8.300 nan 0.000 0.512 299 H N -2.334 116.716 119.070 -0.034 0.000 2.457 299 H HA -0.117 4.438 4.556 -0.001 0.000 0.297 299 H C 1.980 177.198 175.328 -0.183 0.000 1.092 299 H CA 1.610 57.595 56.048 -0.105 0.000 1.309 299 H CB -1.446 28.311 29.762 -0.008 0.000 1.382 299 H HN 0.190 nan 8.280 nan 0.000 0.535 300 V N 1.162 120.812 119.914 -0.441 0.000 2.427 300 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 300 V C 2.404 178.305 176.094 -0.321 0.000 1.051 300 V CA 1.440 63.568 62.300 -0.286 0.000 1.048 300 V CB -0.364 31.279 31.823 -0.300 0.000 0.666 300 V HN 0.446 nan 8.190 nan 0.000 0.456 301 I N 0.055 120.334 120.570 -0.485 0.000 2.202 301 I HA -0.194 3.976 4.170 -0.001 0.000 0.242 301 I C 2.477 178.298 176.117 -0.492 0.000 1.091 301 I CA 1.587 62.559 61.300 -0.547 0.000 1.368 301 I CB -1.226 36.286 38.000 -0.812 0.000 1.058 301 I HN 0.438 nan 8.210 nan 0.000 0.410 302 E N 0.887 120.744 120.200 -0.571 0.000 2.118 302 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 302 E C 2.058 178.567 176.600 -0.152 0.000 0.992 302 E CA 1.285 57.511 56.400 -0.289 0.000 0.804 302 E CB -0.079 29.528 29.700 -0.155 0.000 0.741 302 E HN 0.551 nan 8.360 nan 0.000 0.458 303 E N 0.695 120.815 120.200 -0.133 0.000 2.072 303 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 303 E C 2.261 178.802 176.600 -0.099 0.000 0.985 303 E CA 1.287 57.639 56.400 -0.080 0.000 0.801 303 E CB -0.062 29.611 29.700 -0.045 0.000 0.750 303 E HN 0.362 nan 8.360 nan 0.000 0.452 304 Q N 0.198 119.907 119.800 -0.152 0.000 2.230 304 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 304 Q C 2.015 177.962 176.000 -0.090 0.000 0.963 304 Q CA 0.885 56.597 55.803 -0.151 0.000 0.866 304 Q CB -0.101 28.503 28.738 -0.223 0.000 0.931 304 Q HN 0.219 nan 8.270 nan 0.000 0.452 305 M N 1.164 120.706 119.600 -0.096 0.000 2.117 305 M HA -0.089 4.391 4.480 -0.001 0.000 0.262 305 M C 2.398 178.697 176.300 -0.002 0.000 1.065 305 M CA 1.687 56.963 55.300 -0.040 0.000 1.114 305 M CB -1.083 31.491 32.600 -0.043 0.000 1.361 305 M HN 0.438 nan 8.290 nan 0.000 0.408 306 A N 0.377 123.187 122.820 -0.017 0.000 1.908 306 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 306 A C 2.442 180.031 177.584 0.007 0.000 1.181 306 A CA 2.317 54.352 52.037 -0.003 0.000 0.627 306 A CB -0.933 18.061 19.000 -0.011 0.000 0.818 306 A HN 0.495 nan 8.150 nan 0.000 0.445 307 A N -0.274 122.546 122.820 0.000 0.000 1.873 307 A HA 0.191 4.511 4.320 -0.001 0.000 0.215 307 A C 2.525 180.150 177.584 0.068 0.000 1.186 307 A CA 2.086 54.130 52.037 0.012 0.000 0.616 307 A CB -1.056 17.935 19.000 -0.015 0.000 0.823 307 A HN 1.080 nan 8.150 nan 0.000 0.442 308 A N -0.641 122.246 122.820 0.112 0.000 1.902 308 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 308 A C 2.195 179.946 177.584 0.278 0.000 1.181 308 A CA 1.849 54.052 52.037 0.278 0.000 0.623 308 A CB -0.814 18.330 19.000 0.240 0.000 0.818 308 A HN 0.404 nan 8.150 nan 0.000 0.443 309 V N 0.084 120.083 119.914 0.142 0.000 2.488 309 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 309 V C 2.457 178.562 176.094 0.018 0.000 1.046 309 V CA 1.740 64.095 62.300 0.091 0.000 1.053 309 V CB -0.636 31.222 31.823 0.058 0.000 0.679 309 V HN 0.496 nan 8.190 nan 0.000 0.458 310 E N 0.056 120.256 120.200 0.002 0.000 2.051 310 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 310 E C 2.191 178.730 176.600 -0.102 0.000 0.991 310 E CA 1.070 57.447 56.400 -0.040 0.000 0.799 310 E CB -0.266 29.419 29.700 -0.026 0.000 0.748 310 E HN 0.324 nan 8.360 nan 0.000 0.449 311 L N -0.399 120.740 121.223 -0.140 0.000 2.056 311 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 311 L C 0.733 177.178 176.870 -0.707 0.000 1.078 311 L CA 1.343 55.945 54.840 -0.397 0.000 0.749 311 L CB -0.371 41.416 42.059 -0.453 0.000 0.901 311 L HN -0.018 nan 8.230 nan 0.000 0.433 312 F N -0.801 118.982 119.950 -0.279 0.000 2.564 312 F HA 0.343 4.869 4.527 -0.001 0.000 0.361 312 F C -1.530 174.032 175.800 -0.397 0.000 1.161 312 F CA -1.803 55.872 58.000 -0.543 0.000 1.198 312 F CB 0.540 38.760 39.000 -1.302 0.000 1.424 312 F HN -0.103 nan 8.300 nan 0.000 0.517 313 P HA -0.201 nan 4.420 nan 0.000 0.218 313 P C 1.978 179.233 177.300 -0.075 0.000 1.146 313 P CA 1.318 64.367 63.100 -0.086 0.000 0.813 313 P CB 0.445 32.094 31.700 -0.085 0.000 0.778 314 I N -2.071 118.417 120.570 -0.135 0.000 2.676 314 I HA -0.158 4.012 4.170 -0.001 0.000 0.259 314 I C 1.017 177.154 176.117 0.034 0.000 1.194 314 I CA 0.944 62.193 61.300 -0.086 0.000 1.473 314 I CB -0.107 37.825 38.000 -0.113 0.000 1.096 314 I HN -0.171 nan 8.210 nan 0.000 0.443 315 F N 1.206 121.091 119.950 -0.109 0.000 2.802 315 F HA 0.094 4.620 4.527 -0.001 0.000 0.300 315 F C 2.449 178.159 175.800 -0.150 0.000 1.168 315 F CA 0.214 58.108 58.000 -0.177 0.000 1.433 315 F CB -1.696 37.212 39.000 -0.154 0.000 1.115 315 F HN 0.081 nan 8.300 nan 0.000 0.582 316 A N 0.764 123.622 122.820 0.064 0.000 1.892 316 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 316 A C 2.151 179.702 177.584 -0.055 0.000 1.188 316 A CA 1.518 53.561 52.037 0.010 0.000 0.631 316 A CB -0.472 18.526 19.000 -0.003 0.000 0.822 316 A HN 0.328 nan 8.150 nan 0.000 0.447 317 R N -0.751 119.684 120.500 -0.110 0.000 2.609 317 R HA 0.427 4.767 4.340 -0.001 0.000 0.326 317 R C 0.173 176.195 176.300 -0.463 0.000 1.090 317 R CA 0.205 56.163 56.100 -0.236 0.000 1.072 317 R CB 0.163 30.400 30.300 -0.104 0.000 1.330 317 R HN 0.463 nan 8.270 nan 0.000 0.572 318 A N 0.860 123.464 122.820 -0.359 0.000 2.425 318 A HA 0.198 4.518 4.320 -0.001 0.000 0.242 318 A C -0.606 176.760 177.584 -0.363 0.000 1.077 318 A CA 0.031 51.877 52.037 -0.318 0.000 0.781 318 A CB 0.129 18.922 19.000 -0.345 0.000 1.020 318 A HN 0.377 nan 8.150 nan 0.000 0.494 319 H N -0.408 118.773 119.070 0.185 0.000 2.524 319 H HA 0.449 5.004 4.556 -0.001 0.000 0.353 319 H C -0.395 174.988 175.328 0.092 0.000 1.136 319 H CA -0.858 55.261 56.048 0.117 0.000 1.193 319 H CB 1.354 31.183 29.762 0.112 0.000 1.558 319 H HN 0.359 nan 8.280 nan 0.000 0.515 320 V N 3.529 123.555 119.914 0.187 0.000 2.529 320 V HA -0.094 4.025 4.120 -0.001 0.000 0.292 320 V C 0.831 177.017 176.094 0.153 0.000 1.028 320 V CA 0.347 62.733 62.300 0.143 0.000 1.074 320 V CB 0.502 32.413 31.823 0.147 0.000 0.958 320 V HN 0.655 nan 8.190 nan 0.000 0.481 321 L N 5.079 126.383 121.223 0.136 0.000 2.388 321 L HA 0.440 4.779 4.340 -0.001 0.000 0.209 321 L C 0.912 177.856 176.870 0.123 0.000 1.061 321 L CA 1.098 56.005 54.840 0.113 0.000 0.834 321 L CB 0.085 42.199 42.059 0.092 0.000 1.029 321 L HN 0.686 nan 8.230 nan 0.000 0.473 322 R N -0.810 119.792 120.500 0.170 0.000 2.561 322 R HA 0.469 4.809 4.340 -0.001 0.000 0.266 322 R C -1.369 175.111 176.300 0.301 0.000 1.091 322 R CA 0.177 56.412 56.100 0.225 0.000 0.927 322 R CB 1.289 31.733 30.300 0.240 0.000 1.240 322 R HN 0.208 nan 8.270 nan 0.000 0.449 323 T N -0.253 114.468 114.554 0.279 0.000 2.930 323 T HA 0.861 5.210 4.350 -0.001 0.000 0.290 323 T C -0.828 174.082 174.700 0.350 0.000 1.052 323 T CA -0.613 61.598 62.100 0.186 0.000 1.017 323 T CB 1.461 70.382 68.868 0.089 0.000 1.137 323 T HN 0.722 nan 8.240 nan 0.000 0.511 324 W N -0.480 120.852 121.300 0.055 0.000 2.826 324 W HA 0.798 5.458 4.660 -0.001 0.000 0.410 324 W C -0.861 175.683 176.519 0.041 0.000 1.128 324 W CA -0.880 56.498 57.345 0.054 0.000 1.176 324 W CB 0.528 30.023 29.460 0.058 0.000 1.475 324 W HN 1.039 nan 8.180 nan 0.000 0.588 325 G N -0.575 108.397 108.800 0.287 0.000 2.727 325 G HA2 0.692 4.651 3.960 -0.001 0.000 0.289 325 G HA3 0.692 4.651 3.960 -0.001 0.000 0.289 325 G C -1.246 173.802 174.900 0.247 0.000 1.418 325 G CA -0.187 44.986 45.100 0.121 0.000 0.818 325 G HN 1.334 nan 8.290 nan 0.000 0.486 326 G N -1.603 107.271 108.800 0.125 0.000 3.135 326 G HA2 0.638 4.597 3.960 -0.001 0.000 0.278 326 G HA3 0.638 4.597 3.960 -0.001 0.000 0.278 326 G C -1.472 173.441 174.900 0.022 0.000 1.302 326 G CA -0.778 44.382 45.100 0.100 0.000 0.880 326 G HN 0.729 nan 8.290 nan 0.000 0.574 327 I N 1.249 121.811 120.570 -0.013 0.000 2.476 327 I HA 0.344 4.514 4.170 -0.001 0.000 0.281 327 I C -0.436 175.624 176.117 -0.095 0.000 1.040 327 I CA -0.961 60.275 61.300 -0.107 0.000 1.094 327 I CB 1.873 39.776 38.000 -0.161 0.000 1.219 327 I HN 0.344 nan 8.210 nan 0.000 0.450 328 V N 2.128 121.994 119.914 -0.080 0.000 2.435 328 V HA 0.543 4.662 4.120 -0.001 0.000 0.290 328 V C -0.451 175.620 176.094 -0.038 0.000 1.030 328 V CA -0.548 61.738 62.300 -0.024 0.000 0.881 328 V CB 1.649 33.487 31.823 0.026 0.000 0.983 328 V HN 0.696 nan 8.190 nan 0.000 0.445 329 D N 3.227 123.616 120.400 -0.019 0.000 2.396 329 D HA 0.363 5.003 4.640 -0.001 0.000 0.225 329 D C 0.339 176.654 176.300 0.024 0.000 1.121 329 D CA -0.060 53.925 54.000 -0.025 0.000 0.853 329 D CB 1.461 42.252 40.800 -0.014 0.000 1.043 329 D HN 0.805 nan 8.370 nan 0.000 0.500 330 T N -0.564 114.014 114.554 0.039 0.000 2.940 330 T HA 0.678 5.028 4.350 -0.001 0.000 0.288 330 T C 0.424 175.132 174.700 0.013 0.000 1.033 330 T CA -0.727 61.400 62.100 0.045 0.000 1.033 330 T CB 1.720 70.638 68.868 0.084 0.000 1.079 330 T HN 0.462 nan 8.240 nan 0.000 0.496 331 T N -0.468 114.086 114.554 0.000 0.000 2.949 331 T HA 0.445 4.794 4.350 -0.001 0.000 0.287 331 T C 1.484 176.210 174.700 0.043 0.000 1.034 331 T CA -1.178 60.918 62.100 -0.006 0.000 1.018 331 T CB 1.206 70.110 68.868 0.060 0.000 1.135 331 T HN 0.543 nan 8.240 nan 0.000 0.532 332 M N 1.091 120.737 119.600 0.077 0.000 2.394 332 M HA 0.014 4.494 4.480 -0.001 0.000 0.264 332 M C 0.934 177.373 176.300 0.232 0.000 1.073 332 M CA 1.289 56.682 55.300 0.156 0.000 1.111 332 M CB -0.849 31.841 32.600 0.149 0.000 1.401 332 M HN 0.800 nan 8.290 nan 0.000 0.448 333 D N -0.384 120.141 120.400 0.207 0.000 2.363 333 D HA 0.308 4.948 4.640 -0.001 0.000 0.214 333 D C 0.816 177.030 176.300 -0.143 0.000 1.093 333 D CA 0.498 54.547 54.000 0.082 0.000 0.837 333 D CB -0.090 40.702 40.800 -0.013 0.000 0.948 333 D HN 0.217 nan 8.370 nan 0.000 0.507 334 A N -1.067 121.654 122.820 -0.165 0.000 2.861 334 A HA -0.182 4.137 4.320 -0.001 0.000 0.261 334 A C 0.528 178.025 177.584 -0.146 0.000 1.351 334 A CA 0.946 52.853 52.037 -0.218 0.000 0.904 334 A CB -2.266 16.465 19.000 -0.449 0.000 1.076 334 A HN 0.306 nan 8.150 nan 0.000 0.729 335 S N 0.795 116.423 115.700 -0.120 0.000 2.537 335 S HA 0.746 5.215 4.470 -0.001 0.000 0.301 335 S C -2.209 172.215 174.600 -0.292 0.000 1.092 335 S CA -0.950 57.135 58.200 -0.191 0.000 1.048 335 S CB 1.987 65.172 63.200 -0.025 0.000 1.053 335 S HN 0.438 nan 8.310 nan 0.000 0.501 336 P HA 0.363 nan 4.420 nan 0.000 0.274 336 P C -1.043 176.014 177.300 -0.406 0.000 1.256 336 P CA -0.388 62.198 63.100 -0.857 0.000 0.795 336 P CB 0.550 30.966 31.700 -2.140 0.000 1.038 337 I N 1.320 121.753 120.570 -0.228 0.000 2.390 337 I HA 0.352 4.521 4.170 -0.001 0.000 0.283 337 I C -0.130 176.001 176.117 0.023 0.000 1.016 337 I CA -0.466 60.836 61.300 0.003 0.000 1.151 337 I CB 0.673 38.736 38.000 0.103 0.000 1.293 337 I HN 0.090 nan 8.210 nan 0.000 0.458 338 I N 5.314 125.916 120.570 0.053 0.000 2.437 338 I HA 0.467 4.636 4.170 -0.001 0.000 0.279 338 I C -0.116 176.077 176.117 0.127 0.000 1.028 338 I CA -0.106 61.261 61.300 0.111 0.000 1.142 338 I CB 1.478 39.538 38.000 0.101 0.000 1.266 338 I HN 0.421 nan 8.210 nan 0.000 0.461 339 S N 4.775 120.562 115.700 0.144 0.000 2.547 339 S HA 0.512 4.981 4.470 -0.001 0.000 0.270 339 S C -0.860 173.829 174.600 0.148 0.000 1.150 339 S CA -0.842 57.436 58.200 0.130 0.000 0.850 339 S CB 1.637 64.902 63.200 0.108 0.000 1.118 339 S HN 0.491 nan 8.310 nan 0.000 0.461 340 K N 1.298 121.774 120.400 0.127 0.000 2.180 340 K HA 0.489 4.809 4.320 -0.001 0.000 0.251 340 K C 0.383 176.911 176.600 -0.119 0.000 1.014 340 K CA -0.241 56.065 56.287 0.033 0.000 0.913 340 K CB 0.696 33.225 32.500 0.048 0.000 1.008 340 K HN 0.740 nan 8.250 nan 0.000 0.490 341 T N -2.486 111.882 114.554 -0.310 0.000 2.858 341 T HA 0.339 4.689 4.350 -0.001 0.000 0.285 341 T C -2.146 172.330 174.700 -0.374 0.000 1.052 341 T CA -1.710 60.109 62.100 -0.470 0.000 1.009 341 T CB 1.329 69.550 68.868 -1.078 0.000 1.241 341 T HN 0.205 nan 8.240 nan 0.000 0.542 342 P HA 0.272 nan 4.420 nan 0.000 0.234 342 P C -0.277 176.889 177.300 -0.223 0.000 1.167 342 P CA 0.441 63.418 63.100 -0.204 0.000 0.763 342 P CB -0.190 31.451 31.700 -0.097 0.000 0.835 343 I N -0.053 120.311 120.570 -0.343 0.000 2.315 343 I HA 0.148 4.317 4.170 -0.001 0.000 0.291 343 I C 0.569 176.506 176.117 -0.300 0.000 1.006 343 I CA -0.820 60.314 61.300 -0.277 0.000 1.265 343 I CB 0.822 38.649 38.000 -0.289 0.000 1.387 343 I HN -0.230 nan 8.210 nan 0.000 0.475 344 Q N 6.147 125.823 119.800 -0.206 0.000 2.283 344 Q HA -0.020 4.320 4.340 -0.001 0.000 0.301 344 Q C 0.370 176.231 176.000 -0.231 0.000 1.063 344 Q CA 0.992 56.681 55.803 -0.190 0.000 0.952 344 Q CB 0.074 28.749 28.738 -0.104 0.000 1.166 344 Q HN 0.572 nan 8.270 nan 0.000 0.381 345 N N 0.988 119.495 118.700 -0.322 0.000 2.965 345 N HA -0.224 4.516 4.740 -0.001 0.000 0.232 345 N C -1.204 174.001 175.510 -0.508 0.000 0.913 345 N CA 0.969 53.845 53.050 -0.290 0.000 0.981 345 N CB -1.421 37.040 38.487 -0.044 0.000 1.077 345 N HN 0.487 nan 8.380 nan 0.000 0.589 346 L N 1.277 122.080 121.223 -0.701 0.000 2.287 346 L HA 0.503 4.843 4.340 -0.001 0.000 0.287 346 L C -0.901 175.506 176.870 -0.772 0.000 1.022 346 L CA -0.701 53.808 54.840 -0.551 0.000 0.814 346 L CB 0.592 42.413 42.059 -0.398 0.000 1.217 346 L HN 0.046 nan 8.230 nan 0.000 0.420 347 Y N 3.556 123.817 120.300 -0.065 0.000 2.468 347 Y HA 0.714 5.264 4.550 -0.001 0.000 0.342 347 Y C -0.361 175.549 175.900 0.016 0.000 1.021 347 Y CA -0.886 57.191 58.100 -0.038 0.000 1.079 347 Y CB 2.118 40.576 38.460 -0.003 0.000 1.226 347 Y HN 0.340 nan 8.280 nan 0.000 0.460 348 V N 2.833 122.857 119.914 0.184 0.000 2.588 348 V HA 0.534 4.654 4.120 -0.001 0.000 0.304 348 V C -1.542 174.676 176.094 0.206 0.000 1.042 348 V CA -0.567 61.858 62.300 0.209 0.000 0.877 348 V CB 1.813 33.803 31.823 0.278 0.000 0.996 348 V HN 0.884 nan 8.190 nan 0.000 0.425 349 N N 5.097 123.927 118.700 0.216 0.000 2.399 349 N HA 0.815 5.554 4.740 -0.001 0.000 0.280 349 N C -0.740 174.933 175.510 0.271 0.000 1.008 349 N CA 0.077 53.281 53.050 0.257 0.000 0.894 349 N CB 1.505 40.159 38.487 0.279 0.000 1.273 349 N HN 1.082 nan 8.380 nan 0.000 0.486 350 C N 0.316 119.764 119.300 0.247 0.000 3.260 350 C HA 0.849 5.309 4.460 -0.001 0.000 0.366 350 C C 1.244 176.290 174.990 0.093 0.000 1.537 350 C CA -0.154 58.987 59.018 0.206 0.000 1.160 350 C CB 0.580 28.398 27.740 0.129 0.000 1.760 350 C HN 1.049 nan 8.230 nan 0.000 0.432 351 G N -0.316 108.522 108.800 0.063 0.000 2.180 351 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.263 351 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.263 351 G C 0.273 175.140 174.900 -0.055 0.000 0.989 351 G CA 1.119 46.212 45.100 -0.011 0.000 0.692 351 G HN 1.176 nan 8.290 nan 0.000 0.526 352 W N 0.484 121.787 121.300 0.005 0.000 2.525 352 W HA 0.312 4.971 4.660 -0.001 0.000 0.259 352 W C 2.277 178.815 176.519 0.031 0.000 1.253 352 W CA 1.525 58.882 57.345 0.019 0.000 1.262 352 W CB -0.174 29.333 29.460 0.078 0.000 1.122 352 W HN 0.991 nan 8.180 nan 0.000 0.607 353 G N 0.843 109.759 108.800 0.194 0.000 2.660 353 G HA2 -0.511 3.449 3.960 -0.001 0.000 0.321 353 G HA3 -0.511 3.449 3.960 -0.001 0.000 0.321 353 G C 1.035 176.024 174.900 0.149 0.000 1.246 353 G CA 2.253 47.429 45.100 0.126 0.000 1.000 353 G HN 0.382 nan 8.290 nan 0.000 0.550 354 T N -1.686 112.955 114.554 0.144 0.000 3.107 354 T HA 0.506 4.855 4.350 -0.001 0.000 0.249 354 T C 1.493 176.311 174.700 0.196 0.000 1.096 354 T CA 1.132 63.321 62.100 0.148 0.000 1.012 354 T CB 0.494 69.441 68.868 0.132 0.000 0.977 354 T HN 1.813 nan 8.240 nan 0.000 0.527 355 G N -0.286 108.675 108.800 0.269 0.000 4.238 355 G HA2 0.478 4.438 3.960 -0.001 0.000 0.292 355 G HA3 0.478 4.438 3.960 -0.001 0.000 0.292 355 G C 0.972 176.156 174.900 0.473 0.000 1.036 355 G CA -0.007 45.297 45.100 0.340 0.000 0.812 355 G HN 0.443 nan 8.290 nan 0.000 0.489 356 G N 0.281 109.323 108.800 0.403 0.000 2.623 356 G HA2 0.017 3.976 3.960 -0.001 0.000 0.214 356 G HA3 0.017 3.976 3.960 -0.001 0.000 0.214 356 G C 1.242 176.232 174.900 0.149 0.000 1.138 356 G CA 0.461 45.691 45.100 0.216 0.000 0.794 356 G HN 0.338 nan 8.290 nan 0.000 0.535 357 F N 2.799 122.825 119.950 0.126 0.000 2.113 357 F HA -0.039 4.487 4.527 -0.001 0.000 0.297 357 F C 2.733 178.709 175.800 0.293 0.000 1.103 357 F CA 1.833 59.931 58.000 0.162 0.000 1.248 357 F CB -0.098 38.995 39.000 0.154 0.000 0.999 357 F HN 0.219 nan 8.300 nan 0.000 0.475 358 K N -0.149 120.355 120.400 0.172 0.000 2.211 358 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 358 K C 1.977 178.754 176.600 0.295 0.000 1.047 358 K CA 1.524 57.940 56.287 0.215 0.000 0.935 358 K CB -1.243 31.415 32.500 0.263 0.000 0.728 358 K HN 0.351 nan 8.250 nan 0.000 0.452 359 G N 0.724 109.551 108.800 0.046 0.000 2.956 359 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.207 359 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.207 359 G C 0.939 175.374 174.900 -0.774 0.000 1.162 359 G CA 0.320 45.147 45.100 -0.455 0.000 0.796 359 G HN 0.297 nan 8.290 nan 0.000 0.527 360 T N 2.106 116.334 114.554 -0.543 0.000 2.652 360 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 360 T C 0.215 174.483 174.700 -0.721 0.000 1.039 360 T CA 1.562 63.270 62.100 -0.654 0.000 1.153 360 T CB -0.711 67.901 68.868 -0.426 0.000 0.863 360 T HN 0.255 nan 8.240 nan 0.000 0.428 361 P HA -0.017 nan 4.420 nan 0.000 0.215 361 P C 1.726 178.747 177.300 -0.464 0.000 1.157 361 P CA 1.163 64.002 63.100 -0.434 0.000 0.863 361 P CB -0.462 30.880 31.700 -0.596 0.000 0.787 362 G N -0.225 108.281 108.800 -0.490 0.000 2.408 362 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 362 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 362 G C 1.622 176.300 174.900 -0.370 0.000 1.150 362 G CA 0.885 45.727 45.100 -0.430 0.000 0.776 362 G HN 0.312 nan 8.290 nan 0.000 0.542 363 A N 0.971 123.463 122.820 -0.547 0.000 1.873 363 A HA 0.189 4.508 4.320 -0.001 0.000 0.215 363 A C 2.724 180.112 177.584 -0.327 0.000 1.186 363 A CA 2.048 53.789 52.037 -0.495 0.000 0.616 363 A CB -1.130 17.101 19.000 -1.283 0.000 0.823 363 A HN 0.495 nan 8.150 nan 0.000 0.442 364 G N -1.862 106.718 108.800 -0.366 0.000 2.418 364 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 364 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 364 G C 1.575 176.455 174.900 -0.033 0.000 1.158 364 G CA 1.266 46.290 45.100 -0.126 0.000 0.771 364 G HN 0.596 nan 8.290 nan 0.000 0.545 365 Y N 2.091 122.100 120.300 -0.485 0.000 2.133 365 Y HA -0.198 4.351 4.550 -0.001 0.000 0.287 365 Y C 3.301 179.052 175.900 -0.249 0.000 1.134 365 Y CA 2.656 60.378 58.100 -0.630 0.000 1.133 365 Y CB -0.238 37.650 38.460 -0.952 0.000 0.987 365 Y HN 0.292 nan 8.280 nan 0.000 0.502 366 T N -1.419 113.132 114.554 -0.006 0.000 2.904 366 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 366 T C 1.747 176.463 174.700 0.027 0.000 1.059 366 T CA 1.175 63.265 62.100 -0.017 0.000 1.137 366 T CB -0.762 68.059 68.868 -0.077 0.000 0.879 366 T HN 0.297 nan 8.240 nan 0.000 0.467 367 L N 1.792 123.014 121.223 -0.001 0.000 2.056 367 L HA 0.325 4.665 4.340 -0.001 0.000 0.207 367 L C 2.852 179.689 176.870 -0.056 0.000 1.078 367 L CA 1.562 56.398 54.840 -0.007 0.000 0.749 367 L CB -1.273 40.793 42.059 0.010 0.000 0.901 367 L HN 0.354 nan 8.230 nan 0.000 0.433 368 A N -1.402 121.408 122.820 -0.017 0.000 1.902 368 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 368 A C 2.398 179.857 177.584 -0.208 0.000 1.181 368 A CA 1.770 53.787 52.037 -0.033 0.000 0.623 368 A CB -1.089 17.996 19.000 0.142 0.000 0.818 368 A HN 0.691 nan 8.150 nan 0.000 0.443 369 H N 0.095 119.070 119.070 -0.159 0.000 2.319 369 H HA -0.115 4.441 4.556 -0.001 0.000 0.299 369 H C 1.971 177.171 175.328 -0.214 0.000 1.092 369 H CA 2.173 58.099 56.048 -0.204 0.000 1.302 369 H CB -0.384 29.400 29.762 0.037 0.000 1.373 369 H HN 0.414 nan 8.280 nan 0.000 0.497 370 T N 1.310 115.866 114.554 0.004 0.000 2.833 370 T HA -0.062 4.287 4.350 -0.001 0.000 0.269 370 T C 2.369 176.806 174.700 -0.437 0.000 1.054 370 T CA 1.291 63.338 62.100 -0.088 0.000 1.135 370 T CB -0.091 68.760 68.868 -0.028 0.000 0.869 370 T HN 0.286 nan 8.240 nan 0.000 0.466 371 I N 1.207 121.432 120.570 -0.576 0.000 2.193 371 I HA -0.107 4.063 4.170 -0.001 0.000 0.240 371 I C 2.950 178.783 176.117 -0.473 0.000 1.084 371 I CA 1.029 61.834 61.300 -0.825 0.000 1.365 371 I CB -0.510 37.182 38.000 -0.513 0.000 1.064 371 I HN 0.170 nan 8.210 nan 0.000 0.410 372 A N 0.217 122.782 122.820 -0.424 0.000 1.883 372 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 372 A C 2.164 179.565 177.584 -0.304 0.000 1.186 372 A CA 1.624 53.425 52.037 -0.394 0.000 0.624 372 A CB -1.051 17.532 19.000 -0.696 0.000 0.822 372 A HN 0.484 nan 8.150 nan 0.000 0.444 373 H N -2.102 116.736 119.070 -0.386 0.000 2.548 373 H HA -0.009 4.547 4.556 -0.001 0.000 0.268 373 H C 0.312 175.570 175.328 -0.117 0.000 0.975 373 H CA 0.678 56.575 56.048 -0.252 0.000 1.195 373 H CB 0.137 29.715 29.762 -0.307 0.000 1.397 373 H HN 0.532 nan 8.280 nan 0.000 0.572 374 D N 1.114 121.521 120.400 0.012 0.000 2.811 374 D HA -0.159 4.480 4.640 -0.001 0.000 0.231 374 D C -0.774 175.611 176.300 0.142 0.000 1.157 374 D CA 0.775 54.853 54.000 0.129 0.000 0.716 374 D CB -0.581 40.301 40.800 0.138 0.000 1.077 374 D HN 0.418 nan 8.370 nan 0.000 0.428 375 E N -0.564 119.704 120.200 0.114 0.000 2.354 375 E HA 0.288 4.638 4.350 -0.001 0.000 0.283 375 E C -2.601 174.066 176.600 0.112 0.000 0.938 375 E CA -1.546 54.919 56.400 0.108 0.000 0.777 375 E CB 1.841 31.601 29.700 0.100 0.000 1.222 375 E HN -0.033 nan 8.360 nan 0.000 0.423 376 P HA -0.060 nan 4.420 nan 0.000 0.265 376 P C 0.227 177.553 177.300 0.042 0.000 1.193 376 P CA 0.188 63.339 63.100 0.086 0.000 0.765 376 P CB 0.398 32.127 31.700 0.049 0.000 0.823 377 H N 2.762 121.726 119.070 -0.178 0.000 2.983 377 H HA -0.093 4.463 4.556 -0.001 0.000 0.361 377 H C 1.443 176.625 175.328 -0.242 0.000 1.145 377 H CA 0.696 56.395 56.048 -0.582 0.000 1.404 377 H CB 0.872 30.244 29.762 -0.651 0.000 1.356 377 H HN 0.294 nan 8.280 nan 0.000 0.612 378 K N 2.941 123.199 120.400 -0.237 0.000 2.074 378 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 378 K C 2.226 178.871 176.600 0.074 0.000 1.048 378 K CA 1.634 57.885 56.287 -0.059 0.000 0.926 378 K CB -0.412 32.023 32.500 -0.109 0.000 0.713 378 K HN 0.645 nan 8.250 nan 0.000 0.444 379 L N 1.122 122.504 121.223 0.264 0.000 2.141 379 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 379 L C 1.802 178.755 176.870 0.139 0.000 1.094 379 L CA 1.309 56.221 54.840 0.120 0.000 0.763 379 L CB -0.620 41.438 42.059 -0.003 0.000 0.908 379 L HN 0.424 nan 8.230 nan 0.000 0.437 380 N N 0.147 118.926 118.700 0.132 0.000 2.299 380 N HA 0.019 4.759 4.740 -0.001 0.000 0.187 380 N C 1.605 177.153 175.510 0.063 0.000 1.099 380 N CA 0.765 53.935 53.050 0.201 0.000 0.867 380 N CB 0.162 38.745 38.487 0.160 0.000 0.974 380 N HN 0.149 nan 8.380 nan 0.000 0.477 381 A N 2.280 125.084 122.820 -0.026 0.000 1.917 381 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 381 A C -0.211 177.248 177.584 -0.209 0.000 1.182 381 A CA 1.314 53.301 52.037 -0.083 0.000 0.633 381 A CB -1.455 17.494 19.000 -0.085 0.000 0.819 381 A HN 0.316 nan 8.150 nan 0.000 0.448 382 P HA -0.021 nan 4.420 nan 0.000 0.230 382 P C 0.168 177.000 177.300 -0.780 0.000 1.158 382 P CA 0.616 63.317 63.100 -0.664 0.000 0.769 382 P CB -0.131 31.062 31.700 -0.845 0.000 0.807 383 F N -0.409 119.429 119.950 -0.187 0.000 2.713 383 F HA 0.395 4.922 4.527 -0.001 0.000 0.294 383 F C 1.283 177.015 175.800 -0.112 0.000 1.152 383 F CA -1.167 56.718 58.000 -0.191 0.000 1.385 383 F CB -0.966 37.890 39.000 -0.240 0.000 0.981 383 F HN -0.180 nan 8.300 nan 0.000 0.514 384 A N 0.271 123.085 122.820 -0.012 0.000 2.407 384 A HA 0.269 4.589 4.320 -0.001 0.000 0.248 384 A C 1.587 179.211 177.584 0.067 0.000 1.082 384 A CA -0.394 51.660 52.037 0.028 0.000 0.785 384 A CB 0.387 19.380 19.000 -0.011 0.000 1.020 384 A HN 0.490 nan 8.150 nan 0.000 0.489 385 L N 0.354 121.654 121.223 0.128 0.000 2.064 385 L HA -0.266 4.074 4.340 -0.001 0.000 0.216 385 L C 2.259 179.254 176.870 0.208 0.000 1.077 385 L CA 1.984 56.949 54.840 0.209 0.000 0.766 385 L CB -0.343 41.814 42.059 0.162 0.000 0.890 385 L HN 0.834 nan 8.230 nan 0.000 0.435 386 E N -0.333 119.923 120.200 0.093 0.000 2.267 386 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 386 E C 1.984 178.597 176.600 0.022 0.000 0.998 386 E CA 0.803 57.240 56.400 0.063 0.000 0.830 386 E CB -0.318 29.395 29.700 0.021 0.000 0.751 386 E HN 0.473 nan 8.360 nan 0.000 0.491 387 R N 0.229 120.680 120.500 -0.082 0.000 2.159 387 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 387 R C 1.447 177.559 176.300 -0.314 0.000 1.131 387 R CA 1.379 57.328 56.100 -0.251 0.000 0.982 387 R CB -0.759 29.283 30.300 -0.429 0.000 0.868 387 R HN 0.224 nan 8.270 nan 0.000 0.453 388 F N 1.688 121.648 119.950 0.015 0.000 2.293 388 F HA 0.036 4.563 4.527 -0.001 0.000 0.297 388 F C 2.706 178.521 175.800 0.024 0.000 1.089 388 F CA 1.329 59.342 58.000 0.020 0.000 1.377 388 F CB -0.289 38.722 39.000 0.017 0.000 1.051 388 F HN 0.150 nan 8.300 nan 0.000 0.511 389 E N 0.345 120.642 120.200 0.162 0.000 2.046 389 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 389 E C 2.186 178.820 176.600 0.056 0.000 0.982 389 E CA 1.823 58.283 56.400 0.099 0.000 0.800 389 E CB -0.103 29.647 29.700 0.083 0.000 0.756 389 E HN 0.399 nan 8.360 nan 0.000 0.449 390 T N -3.142 111.432 114.554 0.033 0.000 2.951 390 T HA 0.097 4.446 4.350 -0.001 0.000 0.268 390 T C 1.575 176.287 174.700 0.020 0.000 1.073 390 T CA 1.058 63.172 62.100 0.023 0.000 1.134 390 T CB 0.100 68.982 68.868 0.024 0.000 0.884 390 T HN 0.402 nan 8.240 nan 0.000 0.479 391 G N 0.675 109.480 108.800 0.009 0.000 2.176 391 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.232 391 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.232 391 G C 0.087 174.996 174.900 0.015 0.000 0.986 391 G CA 0.150 45.255 45.100 0.008 0.000 0.643 391 G HN 0.742 nan 8.290 nan 0.000 0.522 392 H N 1.182 120.188 119.070 -0.107 0.000 2.970 392 H HA 0.501 5.056 4.556 -0.001 0.000 0.226 392 H C 0.683 175.884 175.328 -0.212 0.000 1.909 392 H CA -0.609 55.377 56.048 -0.102 0.000 1.388 392 H CB -0.643 29.063 29.762 -0.093 0.000 1.773 392 H HN 0.191 nan 8.280 nan 0.000 0.559 393 L N 3.258 124.454 121.223 -0.044 0.000 2.461 393 L HA -0.006 4.334 4.340 -0.001 0.000 0.272 393 L C 0.594 177.279 176.870 -0.309 0.000 1.197 393 L CA 0.109 54.798 54.840 -0.251 0.000 0.836 393 L CB 0.411 42.374 42.059 -0.160 0.000 1.105 393 L HN 0.377 nan 8.230 nan 0.000 0.477 394 I N 2.629 122.894 120.570 -0.509 0.000 2.316 394 I HA 0.100 4.269 4.170 -0.001 0.000 0.286 394 I C 0.120 175.597 176.117 -1.067 0.000 1.107 394 I CA -0.432 60.343 61.300 -0.875 0.000 1.219 394 I CB 0.107 37.849 38.000 -0.430 0.000 1.455 394 I HN 0.452 nan 8.210 nan 0.000 0.498 395 D N 5.487 124.957 120.400 -1.550 0.000 2.435 395 D HA 0.059 4.698 4.640 -0.001 0.000 0.230 395 D C 0.667 176.699 176.300 -0.447 0.000 1.215 395 D CA 0.164 53.787 54.000 -0.629 0.000 0.947 395 D CB 0.714 41.440 40.800 -0.125 0.000 1.048 395 D HN 0.273 nan 8.370 nan 0.000 0.512 396 E N 2.296 122.311 120.200 -0.308 0.000 2.411 396 E HA 0.038 4.388 4.350 -0.001 0.000 0.204 396 E C -0.039 176.581 176.600 0.033 0.000 1.059 396 E CA -0.395 55.956 56.400 -0.081 0.000 1.112 396 E CB 0.019 29.708 29.700 -0.018 0.000 1.168 396 E HN 0.575 nan 8.360 nan 0.000 0.445 397 H N 0.000 119.118 119.070 0.079 0.000 2.539 397 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 397 H CA 0.000 56.098 56.048 0.083 0.000 1.023 397 H CB 0.000 29.797 29.762 0.059 0.000 1.292 397 H HN 0.000 nan 8.280 nan 0.000 0.496