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 3blx_1_P DATA FIRST_RESID 23 DATA SEQUENCE TVSFIEGDGI GPEISKSVKK IFSAANVPIE WESCDVSPIF VNGLTTIPDP DATA SEQUENCE AVQSITKNLV ALKGPLATXX XXXXRSLNLT LRKTFGLFAN VRPAKSIEGF DATA SEQUENCE KTTYENVDLV LIRENTEGEY SGIEHIVCPG VVQSIKLITR DASERVIRYA DATA SEQUENCE FEYARAIGRP RVIVVHKSTI QRLADGLFVN VAKELSKEYP DLTLETELID DATA SEQUENCE NSVLKVVTNP SAYTDAVSVC PNLYGDILSD LNSGLSAGSL GLTPSANIGH DATA SEQUENCE KISIFEAVHG SAPDIAGQDK ANPTALLLSS VMMLNHMGLT NHADQIQNAV DATA SEQUENCE LSTIASGPEN RTGDLAGTAT TSSFTEAVIK RL 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.706 174.700 0.010 0.000 1.109 23 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 23 T CB 0.000 68.871 68.868 0.005 0.000 0.612 24 V N 2.411 122.359 119.914 0.055 0.000 2.488 24 V HA 0.502 4.621 4.120 -0.001 0.000 0.293 24 V C 0.486 176.756 176.094 0.293 0.000 1.027 24 V CA -0.807 61.588 62.300 0.159 0.000 0.862 24 V CB 1.852 33.794 31.823 0.197 0.000 1.008 24 V HN 1.133 nan 8.190 nan 0.000 0.428 25 S N 3.451 119.260 115.700 0.181 0.000 2.566 25 S HA 0.291 4.761 4.470 -0.001 0.000 0.280 25 S C 0.304 175.021 174.600 0.195 0.000 1.343 25 S CA 0.320 58.625 58.200 0.174 0.000 1.036 25 S CB 0.872 64.111 63.200 0.064 0.000 0.866 25 S HN 0.650 nan 8.310 nan 0.000 0.526 26 F N 1.012 120.999 119.950 0.061 0.000 2.480 26 F HA 0.465 4.992 4.527 -0.001 0.000 0.258 26 F C 0.100 175.862 175.800 -0.063 0.000 0.941 26 F CA -0.353 57.620 58.000 -0.045 0.000 1.085 26 F CB 0.165 39.078 39.000 -0.145 0.000 1.222 26 F HN 0.507 nan 8.300 nan 0.000 0.724 27 I N 1.938 122.662 120.570 0.256 0.000 7.021 27 I HA -0.247 3.922 4.170 -0.001 0.000 0.126 27 I C 0.313 176.561 176.117 0.218 0.000 1.833 27 I CA 0.282 61.671 61.300 0.149 0.000 2.038 27 I CB -0.908 37.119 38.000 0.044 0.000 3.582 27 I HN 0.440 nan 8.210 nan 0.000 0.169 28 E N 3.370 123.710 120.200 0.233 0.000 2.347 28 E HA 0.130 4.480 4.350 -0.001 0.000 0.196 28 E C 1.629 178.281 176.600 0.087 0.000 1.008 28 E CA 0.618 57.130 56.400 0.188 0.000 0.852 28 E CB 0.125 29.815 29.700 -0.017 0.000 0.783 28 E HN 0.919 nan 8.360 nan 0.000 0.505 29 G N 2.353 111.188 108.800 0.058 0.000 2.601 29 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.252 29 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.252 29 G C -0.439 174.474 174.900 0.021 0.000 1.294 29 G CA 0.258 45.378 45.100 0.032 0.000 0.912 29 G HN 0.398 nan 8.290 nan 0.000 0.574 30 D N -2.238 118.172 120.400 0.017 0.000 2.781 30 D HA 0.733 5.372 4.640 -0.001 0.000 0.295 30 D C 1.177 177.484 176.300 0.012 0.000 1.143 30 D CA 0.518 54.524 54.000 0.010 0.000 1.076 30 D CB 0.611 41.416 40.800 0.009 0.000 1.444 30 D HN 2.081 nan 8.370 nan 0.000 0.567 31 G N 0.522 109.325 108.800 0.005 0.000 2.596 31 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.304 31 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.304 31 G C 0.985 175.884 174.900 -0.002 0.000 1.189 31 G CA 0.755 45.856 45.100 0.003 0.000 0.986 31 G HN 1.316 nan 8.290 nan 0.000 0.548 32 I N 0.789 121.360 120.570 0.000 0.000 3.646 32 I HA 0.411 4.580 4.170 -0.001 0.000 0.301 32 I C 2.119 178.240 176.117 0.007 0.000 1.276 32 I CA 1.157 62.451 61.300 -0.010 0.000 1.254 32 I CB -0.788 37.192 38.000 -0.033 0.000 1.020 32 I HN 0.605 nan 8.210 nan 0.000 0.473 33 G N 2.875 111.686 108.800 0.018 0.000 2.511 33 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 33 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 33 G C -0.433 174.468 174.900 0.002 0.000 1.218 33 G CA 1.132 46.248 45.100 0.027 0.000 0.788 33 G HN 0.367 nan 8.290 nan 0.000 0.560 34 P HA -0.170 nan 4.420 nan 0.000 0.216 34 P C 1.769 179.030 177.300 -0.065 0.000 1.167 34 P CA 2.038 65.105 63.100 -0.055 0.000 0.914 34 P CB -0.259 31.414 31.700 -0.045 0.000 0.793 35 E N -0.849 119.325 120.200 -0.043 0.000 2.204 35 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 35 E C 2.022 178.600 176.600 -0.035 0.000 0.989 35 E CA 0.879 57.255 56.400 -0.040 0.000 0.824 35 E CB -0.843 28.838 29.700 -0.032 0.000 0.756 35 E HN 0.271 nan 8.360 nan 0.000 0.477 36 I N 1.403 121.959 120.570 -0.025 0.000 2.584 36 I HA -0.144 4.026 4.170 -0.001 0.000 0.255 36 I C 2.039 178.150 176.117 -0.010 0.000 1.145 36 I CA 0.554 61.849 61.300 -0.008 0.000 1.462 36 I CB -0.005 38.006 38.000 0.019 0.000 1.102 36 I HN 0.055 nan 8.210 nan 0.000 0.433 37 S N 0.689 116.370 115.700 -0.031 0.000 2.383 37 S HA -0.195 4.274 4.470 -0.001 0.000 0.227 37 S C 1.954 176.405 174.600 -0.249 0.000 1.026 37 S CA 1.204 59.340 58.200 -0.106 0.000 0.981 37 S CB -0.169 62.886 63.200 -0.241 0.000 0.818 37 S HN 0.318 nan 8.310 nan 0.000 0.472 38 K N 1.412 121.705 120.400 -0.179 0.000 2.063 38 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 38 K C 2.411 178.972 176.600 -0.066 0.000 1.048 38 K CA 1.469 57.673 56.287 -0.139 0.000 0.928 38 K CB -0.345 32.103 32.500 -0.085 0.000 0.713 38 K HN 0.279 nan 8.250 nan 0.000 0.442 39 S N -0.274 115.412 115.700 -0.024 0.000 2.399 39 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 39 S C 1.810 176.446 174.600 0.059 0.000 1.022 39 S CA 1.307 59.530 58.200 0.039 0.000 0.983 39 S CB -0.148 63.090 63.200 0.065 0.000 0.803 39 S HN 0.195 nan 8.310 nan 0.000 0.480 40 V N 1.589 121.502 119.914 -0.001 0.000 2.453 40 V HA -0.066 4.053 4.120 -0.001 0.000 0.247 40 V C 2.444 178.552 176.094 0.024 0.000 1.048 40 V CA 1.777 64.060 62.300 -0.027 0.000 1.049 40 V CB -0.541 31.191 31.823 -0.152 0.000 0.672 40 V HN 0.475 nan 8.190 nan 0.000 0.457 41 K N 0.212 120.604 120.400 -0.013 0.000 2.057 41 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 41 K C 2.168 178.928 176.600 0.267 0.000 1.050 41 K CA 1.105 57.518 56.287 0.209 0.000 0.935 41 K CB -0.187 32.330 32.500 0.029 0.000 0.715 41 K HN 0.373 nan 8.250 nan 0.000 0.439 42 K N 0.624 121.117 120.400 0.155 0.000 2.283 42 K HA -0.027 4.292 4.320 -0.001 0.000 0.202 42 K C 1.833 178.541 176.600 0.179 0.000 1.048 42 K CA 0.918 57.291 56.287 0.143 0.000 0.948 42 K CB 0.072 32.627 32.500 0.091 0.000 0.742 42 K HN 0.188 nan 8.250 nan 0.000 0.458 43 I N -0.768 119.948 120.570 0.242 0.000 3.228 43 I HA -0.075 4.094 4.170 -0.001 0.000 0.279 43 I C 1.342 177.687 176.117 0.379 0.000 1.221 43 I CA 0.367 61.829 61.300 0.270 0.000 1.458 43 I CB 0.076 38.239 38.000 0.272 0.000 1.105 43 I HN -0.021 nan 8.210 nan 0.000 0.445 44 F N 0.619 120.678 119.950 0.181 0.000 2.335 44 F HA -0.009 4.518 4.527 -0.001 0.000 0.296 44 F C 2.768 178.630 175.800 0.102 0.000 1.091 44 F CA 0.802 58.910 58.000 0.180 0.000 1.399 44 F CB -0.375 38.839 39.000 0.356 0.000 1.067 44 F HN -0.080 nan 8.300 nan 0.000 0.520 45 S N -0.342 115.527 115.700 0.281 0.000 2.362 45 S HA -0.026 4.443 4.470 -0.001 0.000 0.221 45 S C 2.318 176.975 174.600 0.094 0.000 1.032 45 S CA 0.985 59.273 58.200 0.146 0.000 0.973 45 S CB -0.446 62.839 63.200 0.143 0.000 0.849 45 S HN 0.239 nan 8.310 nan 0.000 0.465 46 A N 0.518 123.403 122.820 0.108 0.000 2.070 46 A HA 0.303 4.622 4.320 -0.001 0.000 0.220 46 A C 1.934 179.553 177.584 0.058 0.000 1.159 46 A CA 1.540 53.622 52.037 0.075 0.000 0.656 46 A CB -0.627 18.419 19.000 0.077 0.000 0.800 46 A HN 0.662 nan 8.150 nan 0.000 0.453 47 A N -1.100 121.755 122.820 0.058 0.000 2.348 47 A HA 0.318 4.637 4.320 -0.001 0.000 0.224 47 A C 0.459 178.071 177.584 0.046 0.000 1.227 47 A CA -0.144 51.918 52.037 0.043 0.000 0.885 47 A CB -0.229 18.789 19.000 0.029 0.000 0.933 47 A HN 0.371 nan 8.150 nan 0.000 0.506 48 N N 0.032 118.742 118.700 0.018 0.000 2.586 48 N HA -0.133 4.607 4.740 -0.001 0.000 0.282 48 N C -0.334 175.118 175.510 -0.098 0.000 1.171 48 N CA 1.252 54.297 53.050 -0.009 0.000 0.733 48 N CB -1.212 37.290 38.487 0.025 0.000 0.910 48 N HN 0.900 nan 8.380 nan 0.000 0.548 49 V N -0.617 119.140 119.914 -0.262 0.000 2.581 49 V HA 0.672 4.791 4.120 -0.001 0.000 0.303 49 V C -1.919 173.939 176.094 -0.393 0.000 1.041 49 V CA -1.960 59.982 62.300 -0.596 0.000 0.907 49 V CB 2.088 33.447 31.823 -0.774 0.000 0.994 49 V HN 0.043 nan 8.190 nan 0.000 0.442 50 P HA 0.383 nan 4.420 nan 0.000 0.238 50 P C -0.661 176.496 177.300 -0.238 0.000 1.649 50 P CA 0.646 63.599 63.100 -0.246 0.000 0.960 50 P CB -0.673 30.907 31.700 -0.199 0.000 1.911 51 I N 0.952 121.351 120.570 -0.286 0.000 2.571 51 I HA 0.232 4.401 4.170 -0.001 0.000 0.289 51 I C 0.088 175.881 176.117 -0.541 0.000 1.115 51 I CA -0.894 60.169 61.300 -0.395 0.000 1.045 51 I CB 2.689 40.409 38.000 -0.467 0.000 1.238 51 I HN 0.033 nan 8.210 nan 0.000 0.424 52 E N 5.354 125.287 120.200 -0.444 0.000 2.158 52 E HA 0.391 4.741 4.350 -0.001 0.000 0.271 52 E C -1.222 175.185 176.600 -0.322 0.000 0.911 52 E CA -0.807 55.361 56.400 -0.386 0.000 0.767 52 E CB 1.346 30.950 29.700 -0.161 0.000 1.120 52 E HN 0.427 nan 8.360 nan 0.000 0.405 53 W N 1.901 123.245 121.300 0.073 0.000 1.671 53 W HA 0.208 4.868 4.660 -0.001 0.000 0.407 53 W C 0.685 177.248 176.519 0.074 0.000 1.867 53 W CA -0.210 57.196 57.345 0.102 0.000 2.059 53 W CB 0.387 29.888 29.460 0.069 0.000 1.469 53 W HN 0.676 nan 8.180 nan 0.000 0.776 54 E N 0.087 120.527 120.200 0.400 0.000 2.622 54 E HA 0.007 4.356 4.350 -0.001 0.000 0.257 54 E C -0.933 175.785 176.600 0.196 0.000 1.058 54 E CA -0.184 56.349 56.400 0.222 0.000 0.976 54 E CB -0.651 29.151 29.700 0.171 0.000 1.096 54 E HN 0.368 nan 8.360 nan 0.000 0.414 55 S N -0.090 115.712 115.700 0.170 0.000 2.810 55 S HA -0.039 4.430 4.470 -0.001 0.000 0.329 55 S C 0.538 175.205 174.600 0.111 0.000 1.231 55 S CA -0.057 58.222 58.200 0.133 0.000 1.042 55 S CB -0.248 62.961 63.200 0.014 0.000 0.756 55 S HN 0.372 nan 8.310 nan 0.000 0.504 56 C N 2.707 122.081 119.300 0.122 0.000 2.399 56 C HA 0.699 5.158 4.460 -0.001 0.000 0.348 56 C C 0.487 175.524 174.990 0.079 0.000 1.183 56 C CA -0.671 58.404 59.018 0.094 0.000 2.023 56 C CB 1.086 28.883 27.740 0.094 0.000 2.361 56 C HN 0.963 nan 8.230 nan 0.000 0.521 57 D N -0.153 120.288 120.400 0.069 0.000 2.278 57 D HA 0.517 5.157 4.640 -0.001 0.000 0.245 57 D C 0.330 176.671 176.300 0.068 0.000 1.052 57 D CA -0.430 53.607 54.000 0.060 0.000 0.834 57 D CB 1.370 42.199 40.800 0.048 0.000 1.194 57 D HN 0.394 nan 8.370 nan 0.000 0.481 58 V N 0.603 120.556 119.914 0.065 0.000 3.276 58 V HA 0.354 4.473 4.120 -0.001 0.000 0.319 58 V C 0.503 176.631 176.094 0.058 0.000 1.427 58 V CA -0.558 61.784 62.300 0.070 0.000 1.102 58 V CB -0.184 31.686 31.823 0.078 0.000 1.020 58 V HN 0.405 nan 8.190 nan 0.000 0.456 59 S N 3.754 119.488 115.700 0.055 0.000 2.702 59 S HA 0.122 4.592 4.470 -0.001 0.000 0.314 59 S C -2.186 172.463 174.600 0.081 0.000 1.244 59 S CA 0.259 58.495 58.200 0.061 0.000 1.058 59 S CB 0.240 63.472 63.200 0.053 0.000 0.783 59 S HN 0.488 nan 8.310 nan 0.000 0.503 60 P HA 0.161 nan 4.420 nan 0.000 0.263 60 P C -0.233 177.231 177.300 0.274 0.000 1.247 60 P CA 0.127 63.315 63.100 0.147 0.000 0.876 60 P CB -0.017 31.810 31.700 0.212 0.000 0.928 61 I N 3.725 124.402 120.570 0.177 0.000 2.638 61 I HA 0.178 4.347 4.170 -0.001 0.000 0.286 61 I C 0.443 176.747 176.117 0.311 0.000 1.088 61 I CA -0.157 61.283 61.300 0.234 0.000 1.397 61 I CB 0.388 38.453 38.000 0.107 0.000 1.414 61 I HN 0.193 nan 8.210 nan 0.000 0.566 62 F N 4.853 124.795 119.950 -0.013 0.000 2.444 62 F HA 0.471 4.997 4.527 -0.001 0.000 0.342 62 F C -0.314 175.477 175.800 -0.015 0.000 1.121 62 F CA -0.859 57.131 58.000 -0.016 0.000 0.997 62 F CB 1.668 40.659 39.000 -0.015 0.000 1.130 62 F HN -0.022 nan 8.300 nan 0.000 0.454 63 V N 4.356 124.311 119.914 0.069 0.000 2.398 63 V HA 0.271 4.390 4.120 -0.001 0.000 0.282 63 V C -0.114 175.989 176.094 0.016 0.000 1.014 63 V CA -0.863 61.460 62.300 0.039 0.000 0.838 63 V CB 1.045 32.870 31.823 0.004 0.000 1.018 63 V HN 0.947 nan 8.190 nan 0.000 0.432 64 N N 3.812 122.535 118.700 0.039 0.000 2.882 64 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 64 N C 1.243 176.773 175.510 0.034 0.000 1.079 64 N CA 1.487 54.552 53.050 0.025 0.000 0.800 64 N CB -1.008 37.480 38.487 0.001 0.000 1.124 64 N HN 1.411 nan 8.380 nan 0.000 0.557 65 G N -0.356 108.495 108.800 0.085 0.000 2.328 65 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.256 65 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.256 65 G C 0.101 174.993 174.900 -0.014 0.000 1.014 65 G CA 0.533 45.706 45.100 0.122 0.000 0.620 65 G HN 0.498 nan 8.290 nan 0.000 0.530 66 L N 3.662 124.837 121.223 -0.081 0.000 2.369 66 L HA 0.501 4.841 4.340 -0.001 0.000 0.279 66 L C 1.033 177.713 176.870 -0.316 0.000 1.108 66 L CA 0.915 55.653 54.840 -0.169 0.000 0.852 66 L CB -0.164 41.831 42.059 -0.107 0.000 1.169 66 L HN 0.513 nan 8.230 nan 0.000 0.452 67 T N 2.174 116.423 114.554 -0.508 0.000 2.867 67 T HA 0.184 4.534 4.350 -0.001 0.000 0.297 67 T C 0.386 174.878 174.700 -0.348 0.000 0.989 67 T CA -0.320 61.365 62.100 -0.693 0.000 1.159 67 T CB 0.156 68.601 68.868 -0.704 0.000 0.928 67 T HN 0.727 nan 8.240 nan 0.000 0.538 68 T N 3.357 117.755 114.554 -0.259 0.000 2.908 68 T HA 0.556 4.906 4.350 -0.001 0.000 0.290 68 T C -0.390 174.252 174.700 -0.097 0.000 1.034 68 T CA -0.681 61.331 62.100 -0.147 0.000 1.010 68 T CB 1.429 70.240 68.868 -0.094 0.000 1.068 68 T HN 0.750 nan 8.240 nan 0.000 0.481 69 I N 3.800 124.313 120.570 -0.094 0.000 2.365 69 I HA 0.411 4.580 4.170 -0.001 0.000 0.291 69 I C -2.367 173.743 176.117 -0.012 0.000 1.004 69 I CA -2.277 58.992 61.300 -0.052 0.000 1.311 69 I CB 0.871 38.817 38.000 -0.091 0.000 1.401 69 I HN 0.356 nan 8.210 nan 0.000 0.491 70 P HA -0.019 nan 4.420 nan 0.000 0.263 70 P C -0.122 177.206 177.300 0.046 0.000 1.175 70 P CA 0.396 63.520 63.100 0.040 0.000 0.761 70 P CB 0.497 32.229 31.700 0.054 0.000 0.794 71 D N 4.161 124.585 120.400 0.040 0.000 2.178 71 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 71 D C -0.764 175.573 176.300 0.062 0.000 0.980 71 D CA 1.372 55.399 54.000 0.045 0.000 0.842 71 D CB -1.220 39.601 40.800 0.034 0.000 0.948 71 D HN 0.314 nan 8.370 nan 0.000 0.472 72 P HA -0.142 nan 4.420 nan 0.000 0.214 72 P C 1.140 178.490 177.300 0.084 0.000 1.163 72 P CA 2.139 65.278 63.100 0.064 0.000 0.889 72 P CB -0.163 31.572 31.700 0.057 0.000 0.790 73 A N -0.795 122.084 122.820 0.098 0.000 1.898 73 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 73 A C 2.354 180.053 177.584 0.192 0.000 1.181 73 A CA 1.724 53.839 52.037 0.131 0.000 0.620 73 A CB -1.690 17.392 19.000 0.138 0.000 0.819 73 A HN 0.005 nan 8.150 nan 0.000 0.442 74 V N 0.307 120.345 119.914 0.207 0.000 2.231 74 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 74 V C 2.792 179.023 176.094 0.230 0.000 1.054 74 V CA 2.271 64.735 62.300 0.274 0.000 1.015 74 V CB -0.880 31.015 31.823 0.120 0.000 0.638 74 V HN 0.562 nan 8.190 nan 0.000 0.444 75 Q N -0.320 119.563 119.800 0.139 0.000 2.084 75 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 75 Q C 2.572 178.630 176.000 0.097 0.000 0.978 75 Q CA 2.066 57.932 55.803 0.106 0.000 0.844 75 Q CB -0.979 27.805 28.738 0.076 0.000 0.898 75 Q HN 0.657 nan 8.270 nan 0.000 0.426 76 S N 0.277 116.032 115.700 0.093 0.000 2.359 76 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 76 S C 1.973 176.606 174.600 0.055 0.000 1.035 76 S CA 1.026 59.271 58.200 0.075 0.000 1.018 76 S CB -0.143 63.104 63.200 0.079 0.000 0.876 76 S HN 0.356 nan 8.310 nan 0.000 0.448 77 I N 0.694 121.288 120.570 0.040 0.000 2.406 77 I HA -0.079 4.090 4.170 -0.001 0.000 0.249 77 I C 2.479 178.571 176.117 -0.041 0.000 1.122 77 I CA 1.204 62.457 61.300 -0.077 0.000 1.431 77 I CB -0.827 36.973 38.000 -0.333 0.000 1.087 77 I HN 0.304 nan 8.210 nan 0.000 0.424 78 T N 0.893 115.499 114.554 0.086 0.000 2.833 78 T HA -0.205 4.144 4.350 -0.001 0.000 0.269 78 T C 1.936 176.684 174.700 0.080 0.000 1.054 78 T CA 1.319 63.493 62.100 0.124 0.000 1.135 78 T CB -0.119 68.851 68.868 0.170 0.000 0.869 78 T HN 0.313 nan 8.240 nan 0.000 0.466 79 K N 0.938 121.377 120.400 0.066 0.000 2.021 79 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 79 K C 1.924 178.551 176.600 0.045 0.000 1.047 79 K CA 1.074 57.394 56.287 0.054 0.000 0.943 79 K CB -0.093 32.438 32.500 0.052 0.000 0.725 79 K HN 0.131 nan 8.250 nan 0.000 0.439 80 N N 1.108 119.831 118.700 0.038 0.000 2.309 80 N HA -0.071 4.669 4.740 -0.001 0.000 0.182 80 N C 0.974 176.508 175.510 0.041 0.000 1.018 80 N CA 1.166 54.238 53.050 0.037 0.000 0.876 80 N CB -0.078 38.434 38.487 0.041 0.000 0.972 80 N HN 0.318 nan 8.380 nan 0.000 0.434 81 L N -1.878 119.366 121.223 0.035 0.000 5.174 81 L HA -0.217 4.123 4.340 -0.001 0.000 0.420 81 L C -0.715 176.207 176.870 0.086 0.000 0.973 81 L CA 0.239 55.114 54.840 0.059 0.000 1.381 81 L CB -1.501 40.607 42.059 0.083 0.000 1.819 81 L HN -0.089 nan 8.230 nan 0.000 0.645 82 V N -0.941 119.014 119.914 0.068 0.000 2.925 82 V HA 0.923 5.042 4.120 -0.001 0.000 0.311 82 V C -0.101 176.023 176.094 0.050 0.000 1.104 82 V CA 0.062 62.430 62.300 0.113 0.000 0.954 82 V CB 1.988 33.896 31.823 0.142 0.000 1.022 82 V HN 0.236 nan 8.190 nan 0.000 0.427 83 A N 3.248 126.102 122.820 0.057 0.000 2.556 83 A HA 0.976 5.295 4.320 -0.001 0.000 0.294 83 A C -1.748 175.823 177.584 -0.021 0.000 1.091 83 A CA -0.577 51.448 52.037 -0.020 0.000 0.704 83 A CB 1.955 20.889 19.000 -0.111 0.000 1.300 83 A HN 1.194 nan 8.150 nan 0.000 0.406 84 L N 1.418 122.504 121.223 -0.229 0.000 2.529 84 L HA 0.459 4.798 4.340 -0.001 0.000 0.258 84 L C -0.251 176.281 176.870 -0.564 0.000 1.032 84 L CA -0.206 54.408 54.840 -0.378 0.000 0.899 84 L CB 0.730 42.439 42.059 -0.584 0.000 1.174 84 L HN 0.730 nan 8.230 nan 0.000 0.458 85 K N 2.132 122.361 120.400 -0.284 0.000 2.118 85 K HA 0.883 5.202 4.320 -0.001 0.000 0.267 85 K C 0.111 176.614 176.600 -0.162 0.000 0.991 85 K CA -0.442 55.722 56.287 -0.205 0.000 0.916 85 K CB 1.707 34.143 32.500 -0.105 0.000 1.041 85 K HN 0.456 nan 8.250 nan 0.000 0.455 86 G N 1.625 110.374 108.800 -0.085 0.000 2.583 86 G HA2 0.467 4.426 3.960 -0.001 0.000 0.280 86 G HA3 0.467 4.426 3.960 -0.001 0.000 0.280 86 G C -2.552 172.319 174.900 -0.048 0.000 1.376 86 G CA -1.666 43.403 45.100 -0.052 0.000 1.043 86 G HN 0.483 nan 8.290 nan 0.000 0.538 87 P HA 0.428 nan 4.420 nan 0.000 0.271 87 P C -1.028 176.272 177.300 0.001 0.000 1.233 87 P CA -0.054 63.036 63.100 -0.015 0.000 0.789 87 P CB 0.670 32.406 31.700 0.061 0.000 0.951 88 L N -2.045 119.177 121.223 -0.002 0.000 2.549 88 L HA 0.762 5.101 4.340 -0.001 0.000 0.259 88 L C -0.324 176.548 176.870 0.003 0.000 0.934 88 L CA -1.343 53.499 54.840 0.004 0.000 0.865 88 L CB 0.548 42.609 42.059 0.004 0.000 1.352 88 L HN 0.309 nan 8.230 nan 0.000 0.410 89 A N 0.974 123.799 122.820 0.007 0.000 2.346 89 A HA 0.825 5.144 4.320 -0.001 0.000 0.255 89 A C 0.337 177.923 177.584 0.004 0.000 1.113 89 A CA 0.263 52.303 52.037 0.006 0.000 0.798 89 A CB 0.033 19.037 19.000 0.006 0.000 1.073 89 A HN 0.841 nan 8.150 nan 0.000 0.502 98 S N 0.656 116.287 115.700 -0.116 0.000 2.449 98 S HA 0.347 4.817 4.470 -0.001 0.000 0.310 98 S C 0.501 175.035 174.600 -0.110 0.000 1.096 98 S CA -0.718 57.413 58.200 -0.114 0.000 1.095 98 S CB 1.336 64.441 63.200 -0.159 0.000 1.007 98 S HN 0.493 nan 8.310 nan 0.000 0.474 99 L N 5.759 126.935 121.223 -0.078 0.000 1.989 99 L HA -0.028 4.312 4.340 -0.001 0.000 0.211 99 L C 1.897 178.728 176.870 -0.066 0.000 1.071 99 L CA 1.997 56.801 54.840 -0.059 0.000 0.749 99 L CB -1.031 41.010 42.059 -0.029 0.000 0.890 99 L HN 0.721 nan 8.230 nan 0.000 0.431 100 N N -0.512 118.141 118.700 -0.079 0.000 2.244 100 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 100 N C 1.879 177.329 175.510 -0.100 0.000 1.016 100 N CA 1.166 54.167 53.050 -0.082 0.000 0.866 100 N CB -0.280 38.149 38.487 -0.097 0.000 0.980 100 N HN 0.360 nan 8.380 nan 0.000 0.430 101 L N 1.737 122.874 121.223 -0.143 0.000 2.109 101 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 101 L C 1.754 178.560 176.870 -0.106 0.000 1.086 101 L CA 1.523 56.269 54.840 -0.156 0.000 0.760 101 L CB -1.061 40.869 42.059 -0.215 0.000 0.910 101 L HN 0.197 nan 8.230 nan 0.000 0.437 102 T N -1.255 113.231 114.554 -0.113 0.000 2.904 102 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 102 T C 1.946 176.575 174.700 -0.118 0.000 1.059 102 T CA 0.493 62.519 62.100 -0.122 0.000 1.137 102 T CB -0.414 68.368 68.868 -0.145 0.000 0.879 102 T HN 0.113 nan 8.240 nan 0.000 0.467 103 L N 1.642 122.826 121.223 -0.065 0.000 2.013 103 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 103 L C 2.689 179.591 176.870 0.054 0.000 1.073 103 L CA 1.636 56.488 54.840 0.020 0.000 0.753 103 L CB -0.624 41.475 42.059 0.067 0.000 0.890 103 L HN 0.220 nan 8.230 nan 0.000 0.432 104 R N -1.188 119.320 120.500 0.013 0.000 2.115 104 R HA -0.103 4.236 4.340 -0.001 0.000 0.226 104 R C 2.224 178.533 176.300 0.014 0.000 1.100 104 R CA 0.843 56.961 56.100 0.028 0.000 0.980 104 R CB -0.226 30.083 30.300 0.014 0.000 0.875 104 R HN 0.347 nan 8.270 nan 0.000 0.445 105 K N 0.284 120.663 120.400 -0.035 0.000 2.031 105 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 105 K C 2.345 178.889 176.600 -0.094 0.000 1.049 105 K CA 1.869 58.129 56.287 -0.046 0.000 0.939 105 K CB -0.123 32.339 32.500 -0.063 0.000 0.717 105 K HN 0.242 nan 8.250 nan 0.000 0.438 106 T N -1.244 113.174 114.554 -0.228 0.000 2.821 106 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 106 T C 1.535 176.014 174.700 -0.368 0.000 1.046 106 T CA 1.047 62.911 62.100 -0.392 0.000 1.139 106 T CB -0.327 68.146 68.868 -0.657 0.000 0.871 106 T HN 0.129 nan 8.240 nan 0.000 0.454 107 F N 1.421 121.378 119.950 0.012 0.000 2.693 107 F HA 0.463 4.989 4.527 -0.001 0.000 0.303 107 F C 1.850 177.680 175.800 0.050 0.000 1.097 107 F CA -0.201 57.814 58.000 0.025 0.000 1.330 107 F CB -0.072 38.931 39.000 0.004 0.000 1.067 107 F HN 0.384 nan 8.300 nan 0.000 0.565 108 G N 1.845 110.750 108.800 0.175 0.000 2.273 108 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.280 108 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.280 108 G C 0.010 175.030 174.900 0.199 0.000 1.047 108 G CA -0.295 44.925 45.100 0.200 0.000 0.869 108 G HN 0.331 nan 8.290 nan 0.000 0.502 109 L N -0.012 121.265 121.223 0.090 0.000 2.369 109 L HA 0.467 4.806 4.340 -0.001 0.000 0.279 109 L C 1.609 178.429 176.870 -0.084 0.000 1.108 109 L CA -0.523 54.259 54.840 -0.096 0.000 0.852 109 L CB 0.092 42.079 42.059 -0.121 0.000 1.169 109 L HN 0.321 nan 8.230 nan 0.000 0.452 110 F N 0.777 120.641 119.950 -0.142 0.000 2.727 110 F HA 0.640 5.166 4.527 -0.001 0.000 0.302 110 F C 0.643 176.336 175.800 -0.178 0.000 1.107 110 F CA -0.621 57.301 58.000 -0.131 0.000 1.277 110 F CB 0.147 39.070 39.000 -0.130 0.000 1.079 110 F HN 0.293 nan 8.300 nan 0.000 0.594 111 A N 1.302 123.650 122.820 -0.787 0.000 2.386 111 A HA 0.512 4.831 4.320 -0.001 0.000 0.311 111 A C -1.296 175.968 177.584 -0.533 0.000 1.068 111 A CA -0.707 50.981 52.037 -0.582 0.000 0.743 111 A CB 0.875 19.392 19.000 -0.806 0.000 1.258 111 A HN 0.344 nan 8.150 nan 0.000 0.429 112 N N 1.971 120.458 118.700 -0.355 0.000 2.407 112 N HA 0.496 5.235 4.740 -0.001 0.000 0.277 112 N C -1.618 173.719 175.510 -0.287 0.000 0.995 112 N CA -0.186 52.679 53.050 -0.309 0.000 0.903 112 N CB 1.667 40.035 38.487 -0.199 0.000 1.218 112 N HN 0.318 nan 8.380 nan 0.000 0.487 113 V N 4.301 124.027 119.914 -0.314 0.000 2.370 113 V HA 0.497 4.616 4.120 -0.001 0.000 0.283 113 V C 0.187 176.172 176.094 -0.182 0.000 1.023 113 V CA -0.616 61.517 62.300 -0.278 0.000 0.857 113 V CB 1.221 32.837 31.823 -0.346 0.000 0.985 113 V HN 0.545 nan 8.190 nan 0.000 0.443 114 R N 4.795 125.213 120.500 -0.137 0.000 2.487 114 R HA 0.393 4.732 4.340 -0.001 0.000 0.288 114 R C -2.942 173.333 176.300 -0.042 0.000 1.394 114 R CA -1.692 54.360 56.100 -0.080 0.000 1.155 114 R CB 2.193 32.446 30.300 -0.079 0.000 1.156 114 R HN 0.452 nan 8.270 nan 0.000 0.553 115 P HA 0.293 nan 4.420 nan 0.000 0.277 115 P C -1.111 176.207 177.300 0.030 0.000 1.240 115 P CA -0.441 62.681 63.100 0.036 0.000 0.798 115 P CB 1.286 33.034 31.700 0.080 0.000 0.979 116 A N 1.988 124.828 122.820 0.033 0.000 2.569 116 A HA 0.495 4.814 4.320 -0.001 0.000 0.282 116 A C -0.625 176.986 177.584 0.044 0.000 1.165 116 A CA -0.505 51.550 52.037 0.029 0.000 0.747 116 A CB 0.438 19.438 19.000 -0.001 0.000 1.215 116 A HN 0.427 nan 8.150 nan 0.000 0.431 117 K N 1.523 121.961 120.400 0.063 0.000 2.259 117 K HA 0.624 4.944 4.320 -0.001 0.000 0.252 117 K C -0.145 176.504 176.600 0.083 0.000 0.936 117 K CA -0.437 55.894 56.287 0.073 0.000 0.810 117 K CB 1.504 34.053 32.500 0.082 0.000 1.143 117 K HN 0.574 nan 8.250 nan 0.000 0.427 118 S N 2.731 118.479 115.700 0.080 0.000 2.568 118 S HA 0.124 4.593 4.470 -0.001 0.000 0.282 118 S C 0.132 174.800 174.600 0.114 0.000 1.338 118 S CA -0.368 57.886 58.200 0.090 0.000 1.045 118 S CB 0.239 63.483 63.200 0.074 0.000 0.873 118 S HN 0.353 nan 8.310 nan 0.000 0.516 119 I N 3.169 123.832 120.570 0.155 0.000 2.325 119 I HA 0.204 4.374 4.170 -0.001 0.000 0.291 119 I C 0.604 176.822 176.117 0.169 0.000 1.019 119 I CA -0.611 60.802 61.300 0.187 0.000 1.302 119 I CB 0.631 38.802 38.000 0.286 0.000 1.401 119 I HN 0.515 nan 8.210 nan 0.000 0.485 120 E N 4.541 124.817 120.200 0.128 0.000 2.415 120 E HA 0.242 4.592 4.350 -0.001 0.000 0.260 120 E C 1.200 177.874 176.600 0.123 0.000 1.016 120 E CA 0.622 57.085 56.400 0.105 0.000 0.924 120 E CB 0.612 30.359 29.700 0.078 0.000 0.961 120 E HN 0.897 nan 8.360 nan 0.000 0.459 121 G N 3.381 112.253 108.800 0.119 0.000 2.195 121 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.246 121 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.246 121 G C -0.132 174.899 174.900 0.217 0.000 0.984 121 G CA 0.026 45.204 45.100 0.130 0.000 0.633 121 G HN 0.423 nan 8.290 nan 0.000 0.525 122 F N 2.063 122.039 119.950 0.043 0.000 2.361 122 F HA 0.744 5.270 4.527 -0.001 0.000 0.364 122 F C 0.278 176.103 175.800 0.041 0.000 1.117 122 F CA -2.653 55.374 58.000 0.045 0.000 1.071 122 F CB 1.382 40.415 39.000 0.055 0.000 1.188 122 F HN -0.004 nan 8.300 nan 0.000 0.464 123 K N 4.840 125.119 120.400 -0.202 0.000 2.336 123 K HA 0.261 4.580 4.320 -0.001 0.000 0.290 123 K C -0.269 175.980 176.600 -0.584 0.000 1.067 123 K CA 0.122 56.236 56.287 -0.289 0.000 0.962 123 K CB -0.130 32.302 32.500 -0.113 0.000 1.008 123 K HN 0.753 nan 8.250 nan 0.000 0.467 124 T N -0.431 113.851 114.554 -0.453 0.000 2.938 124 T HA 0.187 4.536 4.350 -0.001 0.000 0.285 124 T C 1.181 175.778 174.700 -0.172 0.000 1.028 124 T CA -0.351 61.541 62.100 -0.347 0.000 1.005 124 T CB 1.333 70.040 68.868 -0.267 0.000 1.157 124 T HN 0.449 nan 8.240 nan 0.000 0.550 125 T N -1.082 113.401 114.554 -0.118 0.000 2.867 125 T HA 0.028 4.378 4.350 -0.001 0.000 0.268 125 T C -0.089 174.445 174.700 -0.277 0.000 1.057 125 T CA 0.764 62.758 62.100 -0.178 0.000 1.136 125 T CB -0.732 68.031 68.868 -0.174 0.000 0.874 125 T HN 0.542 nan 8.240 nan 0.000 0.466 126 Y N 1.225 121.492 120.300 -0.055 0.000 2.419 126 Y HA 0.616 5.165 4.550 -0.001 0.000 0.328 126 Y C 0.428 176.308 175.900 -0.034 0.000 1.162 126 Y CA -1.071 57.009 58.100 -0.033 0.000 1.174 126 Y CB 1.322 39.770 38.460 -0.020 0.000 1.228 126 Y HN 0.166 nan 8.280 nan 0.000 0.473 127 E N 0.569 120.849 120.200 0.134 0.000 2.288 127 E HA 0.294 4.644 4.350 -0.001 0.000 0.268 127 E C -0.933 175.717 176.600 0.083 0.000 0.885 127 E CA -0.993 55.451 56.400 0.074 0.000 0.767 127 E CB 1.731 31.448 29.700 0.029 0.000 1.220 127 E HN 0.705 nan 8.360 nan 0.000 0.427 128 N N -0.300 118.440 118.700 0.067 0.000 2.776 128 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 128 N C -0.565 174.988 175.510 0.071 0.000 1.111 128 N CA 0.566 53.654 53.050 0.064 0.000 0.711 128 N CB -0.915 37.606 38.487 0.056 0.000 1.065 128 N HN 0.267 nan 8.380 nan 0.000 0.556 129 V N -0.583 119.375 119.914 0.073 0.000 2.461 129 V HA 0.555 4.674 4.120 -0.001 0.000 0.275 129 V C -0.177 175.954 176.094 0.062 0.000 1.047 129 V CA -0.032 62.306 62.300 0.064 0.000 0.955 129 V CB 1.813 33.660 31.823 0.040 0.000 0.988 129 V HN 0.188 nan 8.190 nan 0.000 0.471 130 D N 5.545 125.985 120.400 0.068 0.000 2.364 130 D HA 0.384 5.023 4.640 -0.001 0.000 0.251 130 D C -0.934 175.412 176.300 0.076 0.000 1.282 130 D CA -0.162 53.881 54.000 0.071 0.000 0.927 130 D CB 0.707 41.551 40.800 0.074 0.000 1.267 130 D HN 0.647 nan 8.370 nan 0.000 0.531 131 L N 1.483 122.740 121.223 0.057 0.000 2.334 131 L HA 0.714 5.053 4.340 -0.001 0.000 0.273 131 L C -0.305 176.592 176.870 0.045 0.000 1.013 131 L CA -1.136 53.732 54.840 0.045 0.000 0.816 131 L CB 2.308 44.362 42.059 -0.008 0.000 1.278 131 L HN -0.024 nan 8.230 nan 0.000 0.431 132 V N 3.565 123.509 119.914 0.050 0.000 2.525 132 V HA 0.468 4.587 4.120 -0.001 0.000 0.299 132 V C -0.877 175.214 176.094 -0.004 0.000 1.034 132 V CA -0.477 61.848 62.300 0.041 0.000 0.863 132 V CB 2.158 34.050 31.823 0.116 0.000 0.999 132 V HN 0.453 nan 8.190 nan 0.000 0.423 133 L N 6.418 127.612 121.223 -0.048 0.000 2.376 133 L HA 0.742 5.081 4.340 -0.001 0.000 0.275 133 L C -1.093 175.719 176.870 -0.098 0.000 0.987 133 L CA -0.065 54.737 54.840 -0.064 0.000 0.828 133 L CB 1.541 43.560 42.059 -0.067 0.000 1.249 133 L HN 0.540 nan 8.230 nan 0.000 0.409 134 I N 4.988 125.506 120.570 -0.087 0.000 2.354 134 I HA 0.568 4.737 4.170 -0.001 0.000 0.292 134 I C -0.091 175.989 176.117 -0.061 0.000 0.989 134 I CA -0.121 61.118 61.300 -0.103 0.000 1.188 134 I CB 1.431 39.392 38.000 -0.065 0.000 1.342 134 I HN 0.670 nan 8.210 nan 0.000 0.457 135 R N 4.708 125.152 120.500 -0.094 0.000 2.740 135 R HA 0.583 4.922 4.340 -0.001 0.000 0.282 135 R C -0.531 175.714 176.300 -0.092 0.000 0.969 135 R CA -0.780 55.269 56.100 -0.084 0.000 0.918 135 R CB 1.448 31.680 30.300 -0.114 0.000 1.175 135 R HN 0.379 nan 8.270 nan 0.000 0.464 136 E N 1.237 121.393 120.200 -0.073 0.000 2.398 136 E HA 0.014 4.363 4.350 -0.001 0.000 0.263 136 E C -0.555 175.956 176.600 -0.149 0.000 1.046 136 E CA 0.118 56.486 56.400 -0.054 0.000 0.908 136 E CB 0.903 30.589 29.700 -0.024 0.000 0.963 136 E HN 0.691 nan 8.360 nan 0.000 0.431 137 N N 0.884 119.532 118.700 -0.087 0.000 2.239 137 N HA 0.030 4.770 4.740 -0.001 0.000 0.208 137 N C 0.994 176.511 175.510 0.011 0.000 1.200 137 N CA 0.212 53.215 53.050 -0.079 0.000 0.895 137 N CB 0.434 38.909 38.487 -0.020 0.000 1.085 137 N HN 0.300 nan 8.380 nan 0.000 0.500 138 T N 1.703 116.271 114.554 0.023 0.000 2.564 138 T HA -0.094 4.255 4.350 -0.001 0.000 0.259 138 T C 1.113 175.833 174.700 0.033 0.000 1.087 138 T CA 1.404 63.537 62.100 0.055 0.000 1.184 138 T CB -0.048 68.859 68.868 0.064 0.000 0.864 138 T HN 0.437 nan 8.240 nan 0.000 0.403 139 E N -0.150 120.037 120.200 -0.022 0.000 3.769 139 E HA 0.514 4.863 4.350 -0.001 0.000 0.318 139 E C 1.168 177.704 176.600 -0.107 0.000 0.894 139 E CA -0.329 56.051 56.400 -0.032 0.000 1.973 139 E CB -0.048 29.636 29.700 -0.027 0.000 1.858 139 E HN 0.436 nan 8.360 nan 0.000 0.628 140 G N 1.297 110.031 108.800 -0.110 0.000 2.512 140 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.254 140 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.254 140 G C 0.626 175.475 174.900 -0.085 0.000 1.199 140 G CA 0.492 45.496 45.100 -0.160 0.000 0.941 140 G HN 0.769 nan 8.290 nan 0.000 0.569 141 E N -0.029 120.116 120.200 -0.091 0.000 2.478 141 E HA 0.013 4.363 4.350 -0.001 0.000 0.198 141 E C 1.764 178.488 176.600 0.206 0.000 1.046 141 E CA 1.254 57.673 56.400 0.032 0.000 0.870 141 E CB -0.059 29.653 29.700 0.021 0.000 0.818 141 E HN 0.573 nan 8.360 nan 0.000 0.527 142 Y N 2.302 122.563 120.300 -0.065 0.000 2.243 142 Y HA -0.043 4.506 4.550 -0.001 0.000 0.293 142 Y C 2.539 178.411 175.900 -0.048 0.000 1.124 142 Y CA 0.803 58.869 58.100 -0.056 0.000 1.159 142 Y CB -0.446 37.980 38.460 -0.058 0.000 1.008 142 Y HN 0.156 nan 8.280 nan 0.000 0.527 143 S N -0.296 115.479 115.700 0.125 0.000 2.679 143 S HA 0.327 4.797 4.470 -0.001 0.000 0.233 143 S C 0.932 175.547 174.600 0.024 0.000 0.951 143 S CA -0.109 58.121 58.200 0.050 0.000 0.973 143 S CB -0.745 62.474 63.200 0.031 0.000 0.778 143 S HN 0.224 nan 8.310 nan 0.000 0.477 144 G N 1.073 109.893 108.800 0.033 0.000 2.503 144 G HA2 0.593 4.552 3.960 -0.001 0.000 0.257 144 G HA3 0.593 4.552 3.960 -0.001 0.000 0.257 144 G C -0.619 174.287 174.900 0.011 0.000 1.214 144 G CA -0.718 44.392 45.100 0.017 0.000 0.839 144 G HN 0.505 nan 8.290 nan 0.000 0.559 145 I N 0.551 121.127 120.570 0.010 0.000 2.465 145 I HA 0.321 4.490 4.170 -0.001 0.000 0.291 145 I C -0.315 175.829 176.117 0.045 0.000 1.014 145 I CA -0.485 60.821 61.300 0.010 0.000 1.093 145 I CB 2.370 40.358 38.000 -0.019 0.000 1.267 145 I HN 0.438 nan 8.210 nan 0.000 0.431 146 E N 4.830 125.067 120.200 0.061 0.000 2.212 146 E HA 0.553 4.902 4.350 -0.001 0.000 0.268 146 E C -1.368 175.344 176.600 0.186 0.000 0.902 146 E CA -0.742 55.721 56.400 0.106 0.000 0.779 146 E CB 2.426 32.159 29.700 0.055 0.000 1.172 146 E HN 0.694 nan 8.360 nan 0.000 0.409 147 H N -0.344 118.723 119.070 -0.005 0.000 3.017 147 H HA 0.496 5.051 4.556 -0.001 0.000 0.346 147 H C -1.120 174.205 175.328 -0.004 0.000 1.286 147 H CA -1.007 55.038 56.048 -0.004 0.000 1.120 147 H CB 0.780 30.540 29.762 -0.004 0.000 1.860 147 H HN 0.289 nan 8.280 nan 0.000 0.542 148 I N 3.224 123.719 120.570 -0.125 0.000 2.337 148 I HA 0.059 4.229 4.170 -0.001 0.000 0.291 148 I C 0.385 176.342 176.117 -0.267 0.000 1.046 148 I CA -0.469 60.722 61.300 -0.181 0.000 1.324 148 I CB 1.398 39.362 38.000 -0.060 0.000 1.409 148 I HN 0.516 nan 8.210 nan 0.000 0.494 149 V N 5.470 125.191 119.914 -0.320 0.000 2.326 149 V HA -0.070 4.049 4.120 -0.001 0.000 0.237 149 V C 0.792 176.829 176.094 -0.095 0.000 1.044 149 V CA 0.780 62.940 62.300 -0.235 0.000 1.035 149 V CB 0.047 31.740 31.823 -0.217 0.000 0.675 149 V HN 0.863 nan 8.190 nan 0.000 0.470 150 C N -0.844 118.409 119.300 -0.080 0.000 2.451 150 C HA 0.519 4.978 4.460 -0.001 0.000 0.391 150 C C -1.059 173.904 174.990 -0.044 0.000 1.286 150 C CA -1.455 57.536 59.018 -0.045 0.000 1.935 150 C CB 0.266 27.987 27.740 -0.033 0.000 2.188 150 C HN 0.269 nan 8.230 nan 0.000 0.523 151 P HA 0.072 nan 4.420 nan 0.000 0.218 151 P C 0.979 178.263 177.300 -0.027 0.000 1.148 151 P CA 1.803 64.889 63.100 -0.024 0.000 0.822 151 P CB -0.064 31.626 31.700 -0.016 0.000 0.784 152 G N -1.295 107.488 108.800 -0.028 0.000 4.044 152 G HA2 0.353 4.312 3.960 -0.001 0.000 0.297 152 G HA3 0.353 4.312 3.960 -0.001 0.000 0.297 152 G C -0.648 174.231 174.900 -0.035 0.000 1.101 152 G CA 0.032 45.116 45.100 -0.027 0.000 0.884 152 G HN 0.062 nan 8.290 nan 0.000 0.538 153 V N 1.086 120.970 119.914 -0.050 0.000 2.447 153 V HA 0.319 4.438 4.120 -0.001 0.000 0.292 153 V C -0.407 175.631 176.094 -0.094 0.000 1.021 153 V CA -0.757 61.506 62.300 -0.062 0.000 0.850 153 V CB 1.841 33.626 31.823 -0.063 0.000 1.005 153 V HN 0.006 nan 8.190 nan 0.000 0.426 154 V N 4.794 124.663 119.914 -0.076 0.000 2.407 154 V HA 0.431 4.551 4.120 -0.001 0.000 0.278 154 V C 0.054 176.097 176.094 -0.085 0.000 1.037 154 V CA -0.340 61.908 62.300 -0.087 0.000 0.900 154 V CB 1.532 33.329 31.823 -0.044 0.000 0.983 154 V HN 0.932 nan 8.190 nan 0.000 0.459 155 Q N 2.889 122.612 119.800 -0.129 0.000 2.293 155 Q HA 0.515 4.854 4.340 -0.001 0.000 0.261 155 Q C -0.772 175.260 176.000 0.054 0.000 0.960 155 Q CA -0.368 55.406 55.803 -0.049 0.000 0.882 155 Q CB 1.673 30.361 28.738 -0.082 0.000 1.275 155 Q HN 0.782 nan 8.270 nan 0.000 0.445 156 S N 3.910 119.637 115.700 0.046 0.000 2.509 156 S HA 0.602 5.071 4.470 -0.001 0.000 0.297 156 S C -0.455 174.176 174.600 0.052 0.000 1.118 156 S CA -0.591 57.641 58.200 0.052 0.000 1.074 156 S CB 0.802 64.015 63.200 0.022 0.000 1.038 156 S HN 0.544 nan 8.310 nan 0.000 0.498 157 I N 2.589 123.186 120.570 0.045 0.000 2.447 157 I HA 0.474 4.644 4.170 -0.001 0.000 0.287 157 I C -0.449 175.671 176.117 0.005 0.000 1.023 157 I CA -0.551 60.763 61.300 0.024 0.000 1.083 157 I CB 1.702 39.713 38.000 0.018 0.000 1.245 157 I HN 0.346 nan 8.210 nan 0.000 0.434 158 K N 5.465 125.862 120.400 -0.007 0.000 2.426 158 K HA 0.718 5.037 4.320 -0.001 0.000 0.251 158 K C -1.646 174.940 176.600 -0.024 0.000 0.941 158 K CA -0.839 55.434 56.287 -0.022 0.000 0.808 158 K CB 3.040 35.515 32.500 -0.042 0.000 1.265 158 K HN 0.255 nan 8.250 nan 0.000 0.432 159 L N 2.956 124.162 121.223 -0.028 0.000 2.365 159 L HA 0.587 4.926 4.340 -0.001 0.000 0.273 159 L C -1.181 175.672 176.870 -0.029 0.000 1.000 159 L CA -0.587 54.240 54.840 -0.021 0.000 0.819 159 L CB 1.715 43.766 42.059 -0.012 0.000 1.284 159 L HN 0.621 nan 8.230 nan 0.000 0.418 160 I N 2.180 122.741 120.570 -0.014 0.000 2.582 160 I HA 0.546 4.716 4.170 -0.001 0.000 0.292 160 I C -0.794 175.337 176.117 0.024 0.000 1.066 160 I CA -0.203 61.096 61.300 -0.002 0.000 1.053 160 I CB 2.281 40.278 38.000 -0.004 0.000 1.241 160 I HN 0.744 nan 8.210 nan 0.000 0.421 161 T N 2.844 117.420 114.554 0.036 0.000 2.887 161 T HA 0.386 4.735 4.350 -0.001 0.000 0.288 161 T C 0.877 175.607 174.700 0.051 0.000 1.021 161 T CA -0.746 61.376 62.100 0.036 0.000 1.000 161 T CB 2.091 70.972 68.868 0.022 0.000 1.034 161 T HN 0.800 nan 8.240 nan 0.000 0.467 162 R N 1.113 121.635 120.500 0.037 0.000 2.083 162 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 162 R C 1.177 177.486 176.300 0.015 0.000 1.137 162 R CA 2.279 58.395 56.100 0.026 0.000 0.951 162 R CB -0.695 29.614 30.300 0.015 0.000 0.851 162 R HN 0.725 nan 8.270 nan 0.000 0.434 163 D N 0.440 120.846 120.400 0.010 0.000 2.106 163 D HA -0.173 4.466 4.640 -0.001 0.000 0.191 163 D C 1.819 178.113 176.300 -0.011 0.000 0.997 163 D CA 1.989 55.988 54.000 -0.001 0.000 0.834 163 D CB -0.435 40.364 40.800 -0.001 0.000 0.956 163 D HN 0.480 nan 8.370 nan 0.000 0.448 164 A N 0.211 123.035 122.820 0.008 0.000 1.969 164 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 164 A C 2.396 180.004 177.584 0.040 0.000 1.169 164 A CA 1.613 53.655 52.037 0.010 0.000 0.635 164 A CB -0.306 18.715 19.000 0.034 0.000 0.810 164 A HN 0.155 nan 8.150 nan 0.000 0.445 165 S N -0.610 115.132 115.700 0.070 0.000 2.371 165 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 165 S C 1.202 175.772 174.600 -0.050 0.000 1.029 165 S CA 0.664 58.917 58.200 0.089 0.000 0.978 165 S CB -0.155 63.121 63.200 0.126 0.000 0.833 165 S HN 0.731 nan 8.310 nan 0.000 0.466 166 E N 1.231 121.405 120.200 -0.044 0.000 1.999 166 E HA 0.198 4.548 4.350 -0.001 0.000 0.296 166 E C 0.615 177.196 176.600 -0.032 0.000 1.187 166 E CA 0.021 56.401 56.400 -0.034 0.000 1.229 166 E CB 0.020 29.712 29.700 -0.012 0.000 1.131 166 E HN 0.269 nan 8.360 nan 0.000 0.478 167 R N 1.078 121.559 120.500 -0.030 0.000 2.380 167 R HA -0.097 4.242 4.340 -0.001 0.000 0.030 167 R C 1.431 177.762 176.300 0.051 0.000 0.818 167 R CA 0.889 56.924 56.100 -0.109 0.000 3.287 167 R CB -0.405 29.699 30.300 -0.328 0.000 0.949 167 R HN 0.242 nan 8.270 nan 0.000 0.552 168 V N 0.749 120.736 119.914 0.122 0.000 2.548 168 V HA -0.023 4.096 4.120 -0.001 0.000 0.249 168 V C 2.167 178.340 176.094 0.133 0.000 1.055 168 V CA 1.753 64.188 62.300 0.225 0.000 1.065 168 V CB -0.572 31.374 31.823 0.204 0.000 0.681 168 V HN 0.268 nan 8.190 nan 0.000 0.462 169 I N -0.386 120.190 120.570 0.011 0.000 2.233 169 I HA -0.117 4.052 4.170 -0.001 0.000 0.243 169 I C 3.021 179.115 176.117 -0.039 0.000 1.093 169 I CA 1.285 62.512 61.300 -0.121 0.000 1.380 169 I CB -0.453 37.401 38.000 -0.244 0.000 1.067 169 I HN 0.144 nan 8.210 nan 0.000 0.413 170 R N 0.161 120.720 120.500 0.097 0.000 2.112 170 R HA -0.273 4.066 4.340 -0.001 0.000 0.242 170 R C 2.427 178.804 176.300 0.128 0.000 1.137 170 R CA 2.320 58.515 56.100 0.160 0.000 0.944 170 R CB -0.852 29.565 30.300 0.195 0.000 0.857 170 R HN 0.369 nan 8.270 nan 0.000 0.435 171 Y N 0.885 121.244 120.300 0.098 0.000 2.224 171 Y HA -0.232 4.318 4.550 -0.001 0.000 0.289 171 Y C 2.258 178.205 175.900 0.078 0.000 1.146 171 Y CA 1.424 59.608 58.100 0.139 0.000 1.182 171 Y CB -0.224 38.365 38.460 0.215 0.000 0.983 171 Y HN 0.120 nan 8.280 nan 0.000 0.524 172 A N -0.229 122.642 122.820 0.086 0.000 1.902 172 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 172 A C 2.115 179.608 177.584 -0.151 0.000 1.181 172 A CA 1.676 53.677 52.037 -0.059 0.000 0.623 172 A CB -1.372 17.508 19.000 -0.199 0.000 0.818 172 A HN 0.567 nan 8.150 nan 0.000 0.443 173 F N 0.167 119.991 119.950 -0.211 0.000 2.060 173 F HA -0.155 4.371 4.527 -0.001 0.000 0.295 173 F C 2.620 178.253 175.800 -0.278 0.000 1.120 173 F CA 1.521 59.290 58.000 -0.385 0.000 1.205 173 F CB -0.218 38.176 39.000 -1.009 0.000 0.986 173 F HN 0.248 nan 8.300 nan 0.000 0.470 174 E N -0.869 119.293 120.200 -0.063 0.000 2.209 174 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 174 E C 1.768 178.317 176.600 -0.085 0.000 0.993 174 E CA 1.320 57.714 56.400 -0.009 0.000 0.819 174 E CB -0.380 29.328 29.700 0.013 0.000 0.745 174 E HN 0.545 nan 8.360 nan 0.000 0.477 175 Y N 0.873 120.999 120.300 -0.291 0.000 2.337 175 Y HA -0.016 4.533 4.550 -0.001 0.000 0.293 175 Y C 2.242 178.093 175.900 -0.082 0.000 1.123 175 Y CA 0.936 58.886 58.100 -0.251 0.000 1.201 175 Y CB -0.029 38.232 38.460 -0.331 0.000 1.011 175 Y HN -0.023 nan 8.280 nan 0.000 0.545 176 A N 0.800 123.669 122.820 0.083 0.000 1.873 176 A HA -0.152 4.167 4.320 -0.001 0.000 0.215 176 A C 2.346 179.941 177.584 0.017 0.000 1.186 176 A CA 1.568 53.650 52.037 0.075 0.000 0.616 176 A CB -0.811 18.250 19.000 0.102 0.000 0.823 176 A HN 0.499 nan 8.150 nan 0.000 0.442 177 R N -0.020 120.502 120.500 0.037 0.000 2.094 177 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 177 R C 2.117 178.396 176.300 -0.035 0.000 1.137 177 R CA 1.857 57.975 56.100 0.029 0.000 0.943 177 R CB -0.522 29.826 30.300 0.080 0.000 0.850 177 R HN 0.395 nan 8.270 nan 0.000 0.433 178 A N 1.188 123.947 122.820 -0.100 0.000 2.125 178 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 178 A C 1.909 179.371 177.584 -0.203 0.000 1.156 178 A CA 1.357 53.301 52.037 -0.156 0.000 0.671 178 A CB -0.460 18.417 19.000 -0.206 0.000 0.794 178 A HN 0.664 nan 8.150 nan 0.000 0.459 179 I N -5.856 114.581 120.570 -0.222 0.000 4.009 179 I HA 0.518 4.687 4.170 -0.001 0.000 0.331 179 I C 0.854 176.933 176.117 -0.063 0.000 1.462 179 I CA 0.170 61.370 61.300 -0.166 0.000 1.117 179 I CB -0.030 37.838 38.000 -0.220 0.000 1.091 179 I HN 0.231 nan 8.210 nan 0.000 0.410 180 G N 2.450 111.225 108.800 -0.041 0.000 2.353 180 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.294 180 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.294 180 G C -0.245 174.664 174.900 0.015 0.000 1.077 180 G CA -0.147 44.950 45.100 -0.006 0.000 1.098 180 G HN 0.599 nan 8.290 nan 0.000 0.511 181 R N 0.137 120.654 120.500 0.028 0.000 2.534 181 R HA 0.488 4.828 4.340 -0.001 0.000 0.301 181 R C -1.457 174.878 176.300 0.059 0.000 0.961 181 R CA -1.978 54.150 56.100 0.048 0.000 0.871 181 R CB 1.963 32.303 30.300 0.066 0.000 1.170 181 R HN 0.108 nan 8.270 nan 0.000 0.446 182 P HA -0.089 nan 4.420 nan 0.000 0.214 182 P C -0.570 176.779 177.300 0.081 0.000 1.162 182 P CA 1.151 64.286 63.100 0.059 0.000 0.874 182 P CB 0.337 32.062 31.700 0.040 0.000 0.784 183 R N 0.116 120.660 120.500 0.073 0.000 2.407 183 R HA 0.505 4.844 4.340 -0.001 0.000 0.303 183 R C -0.576 175.774 176.300 0.082 0.000 0.981 183 R CA -0.895 55.255 56.100 0.082 0.000 0.905 183 R CB 1.682 32.015 30.300 0.054 0.000 1.099 183 R HN -0.088 nan 8.270 nan 0.000 0.459 184 V N 2.393 122.355 119.914 0.080 0.000 2.417 184 V HA 0.559 4.678 4.120 -0.001 0.000 0.291 184 V C -0.374 175.719 176.094 -0.001 0.000 1.024 184 V CA -0.648 61.640 62.300 -0.019 0.000 0.861 184 V CB 1.067 32.734 31.823 -0.260 0.000 0.985 184 V HN 0.686 nan 8.190 nan 0.000 0.436 185 I N 6.228 126.817 120.570 0.032 0.000 2.312 185 I HA 0.370 4.539 4.170 -0.001 0.000 0.290 185 I C -0.171 175.987 176.117 0.069 0.000 1.008 185 I CA -0.802 60.544 61.300 0.077 0.000 1.226 185 I CB 1.792 39.883 38.000 0.151 0.000 1.371 185 I HN 0.414 nan 8.210 nan 0.000 0.468 186 V N 7.799 127.765 119.914 0.087 0.000 2.408 186 V HA 0.156 4.275 4.120 -0.001 0.000 0.267 186 V C 0.290 176.528 176.094 0.240 0.000 1.047 186 V CA -0.387 62.011 62.300 0.163 0.000 0.937 186 V CB 1.372 33.280 31.823 0.141 0.000 0.999 186 V HN 0.383 nan 8.190 nan 0.000 0.472 187 V N 6.746 126.785 119.914 0.209 0.000 2.394 187 V HA 0.565 4.684 4.120 -0.001 0.000 0.282 187 V C -0.123 176.056 176.094 0.141 0.000 1.031 187 V CA -0.340 62.032 62.300 0.119 0.000 0.881 187 V CB 1.116 32.930 31.823 -0.015 0.000 0.982 187 V HN 1.181 nan 8.190 nan 0.000 0.451 188 H N 2.941 121.963 119.070 -0.080 0.000 2.966 188 H HA 0.778 5.333 4.556 -0.001 0.000 0.330 188 H C -1.054 174.148 175.328 -0.210 0.000 1.292 188 H CA -1.161 54.843 56.048 -0.074 0.000 1.127 188 H CB 1.561 31.369 29.762 0.077 0.000 1.863 188 H HN 0.327 nan 8.280 nan 0.000 0.543 189 K N 0.322 120.620 120.400 -0.170 0.000 2.185 189 K HA 0.287 4.606 4.320 -0.001 0.000 0.240 189 K C -0.136 176.455 176.600 -0.014 0.000 0.983 189 K CA -0.857 55.312 56.287 -0.197 0.000 0.873 189 K CB 1.885 34.340 32.500 -0.075 0.000 1.118 189 K HN 0.754 nan 8.250 nan 0.000 0.441 190 S N 1.213 116.888 115.700 -0.042 0.000 4.176 190 S HA -0.150 4.319 4.470 -0.001 0.000 0.501 190 S C 1.438 176.111 174.600 0.121 0.000 0.996 190 S CA 1.062 59.280 58.200 0.030 0.000 1.361 190 S CB -0.599 62.611 63.200 0.015 0.000 0.860 190 S HN 0.647 nan 8.310 nan 0.000 0.534 191 T N 4.361 119.044 114.554 0.214 0.000 2.778 191 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 191 T C 1.482 176.243 174.700 0.100 0.000 1.050 191 T CA 1.742 63.956 62.100 0.190 0.000 1.137 191 T CB -0.209 68.754 68.868 0.159 0.000 0.860 191 T HN 0.651 nan 8.240 nan 0.000 0.468 192 I N 0.125 120.743 120.570 0.079 0.000 3.030 192 I HA 0.186 4.355 4.170 -0.001 0.000 0.270 192 I C 2.091 178.235 176.117 0.046 0.000 1.211 192 I CA 0.848 62.180 61.300 0.053 0.000 1.479 192 I CB -0.073 37.953 38.000 0.043 0.000 1.105 192 I HN 0.182 nan 8.210 nan 0.000 0.447 193 Q N 1.311 121.140 119.800 0.048 0.000 2.319 193 Q HA 0.203 4.542 4.340 -0.001 0.000 0.202 193 Q C -0.328 175.698 176.000 0.044 0.000 0.896 193 Q CA 0.197 56.023 55.803 0.039 0.000 0.942 193 Q CB 0.489 29.245 28.738 0.031 0.000 1.083 193 Q HN 0.425 nan 8.270 nan 0.000 0.510 194 R N 1.164 121.700 120.500 0.059 0.000 2.507 194 R HA 0.229 4.568 4.340 -0.001 0.000 0.298 194 R C 0.832 177.172 176.300 0.068 0.000 1.087 194 R CA -0.227 55.910 56.100 0.062 0.000 0.917 194 R CB 0.070 30.415 30.300 0.075 0.000 1.173 194 R HN 0.039 nan 8.270 nan 0.000 0.472 195 L N -0.665 120.589 121.223 0.052 0.000 2.622 195 L HA 0.257 4.597 4.340 -0.001 0.000 0.233 195 L C 1.225 178.128 176.870 0.056 0.000 1.156 195 L CA 1.019 55.889 54.840 0.050 0.000 0.866 195 L CB -0.081 42.000 42.059 0.037 0.000 0.980 195 L HN 0.569 nan 8.230 nan 0.000 0.448 196 A N 0.344 123.198 122.820 0.058 0.000 1.935 196 A HA -0.089 4.230 4.320 -0.001 0.000 0.214 196 A C 1.888 179.529 177.584 0.095 0.000 1.178 196 A CA 1.197 53.269 52.037 0.058 0.000 0.640 196 A CB -0.248 18.769 19.000 0.028 0.000 0.825 196 A HN 0.488 nan 8.150 nan 0.000 0.447 197 D N -0.314 120.156 120.400 0.116 0.000 2.249 197 D HA -0.034 4.605 4.640 -0.001 0.000 0.205 197 D C 1.987 178.366 176.300 0.132 0.000 0.962 197 D CA 1.107 55.209 54.000 0.170 0.000 0.860 197 D CB -0.215 40.731 40.800 0.242 0.000 0.955 197 D HN 0.450 nan 8.370 nan 0.000 0.505 198 G N 1.572 110.426 108.800 0.090 0.000 2.432 198 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 198 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 198 G C 1.683 176.615 174.900 0.053 0.000 1.135 198 G CA 0.194 45.322 45.100 0.048 0.000 0.767 198 G HN 0.264 nan 8.290 nan 0.000 0.550 199 L N -1.312 119.961 121.223 0.084 0.000 2.072 199 L HA 0.205 4.544 4.340 -0.001 0.000 0.205 199 L C 2.491 179.423 176.870 0.105 0.000 1.079 199 L CA 1.106 55.994 54.840 0.080 0.000 0.752 199 L CB -0.220 41.887 42.059 0.081 0.000 0.906 199 L HN 0.175 nan 8.230 nan 0.000 0.436 200 F N -0.335 119.612 119.950 -0.005 0.000 2.146 200 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 200 F C 2.118 177.903 175.800 -0.025 0.000 1.096 200 F CA 1.834 59.831 58.000 -0.005 0.000 1.275 200 F CB -0.228 38.781 39.000 0.015 0.000 1.008 200 F HN -0.143 nan 8.300 nan 0.000 0.480 201 V N 0.527 120.478 119.914 0.062 0.000 2.307 201 V HA -0.306 3.814 4.120 -0.001 0.000 0.245 201 V C 2.135 178.185 176.094 -0.074 0.000 1.045 201 V CA 2.047 64.305 62.300 -0.071 0.000 1.024 201 V CB -0.770 30.946 31.823 -0.178 0.000 0.651 201 V HN 0.318 nan 8.190 nan 0.000 0.449 202 N N 0.205 118.881 118.700 -0.041 0.000 2.104 202 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 202 N C 1.715 177.203 175.510 -0.037 0.000 1.024 202 N CA 1.311 54.344 53.050 -0.027 0.000 0.853 202 N CB -0.617 37.865 38.487 -0.008 0.000 1.008 202 N HN 0.332 nan 8.380 nan 0.000 0.424 203 V N 1.151 121.023 119.914 -0.070 0.000 2.407 203 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 203 V C 2.249 178.298 176.094 -0.074 0.000 1.055 203 V CA 1.732 63.983 62.300 -0.082 0.000 1.049 203 V CB -0.833 30.909 31.823 -0.136 0.000 0.662 203 V HN 0.321 nan 8.190 nan 0.000 0.455 204 A N -0.585 122.160 122.820 -0.126 0.000 1.968 204 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 204 A C 2.265 179.904 177.584 0.091 0.000 1.169 204 A CA 1.480 53.491 52.037 -0.043 0.000 0.638 204 A CB -0.315 18.596 19.000 -0.148 0.000 0.812 204 A HN 0.526 nan 8.150 nan 0.000 0.446 205 K N -0.711 119.710 120.400 0.035 0.000 2.217 205 K HA -0.093 4.226 4.320 -0.001 0.000 0.202 205 K C 1.930 178.553 176.600 0.039 0.000 1.051 205 K CA 1.250 57.565 56.287 0.046 0.000 0.952 205 K CB 0.001 32.512 32.500 0.018 0.000 0.736 205 K HN 0.436 nan 8.250 nan 0.000 0.453 206 E N 1.054 121.272 120.200 0.030 0.000 2.106 206 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 206 E C 1.505 178.127 176.600 0.037 0.000 0.984 206 E CA 0.901 57.315 56.400 0.023 0.000 0.806 206 E CB 0.100 29.809 29.700 0.015 0.000 0.750 206 E HN 0.183 nan 8.360 nan 0.000 0.458 207 L N -0.327 120.945 121.223 0.082 0.000 2.509 207 L HA 0.077 4.416 4.340 -0.001 0.000 0.222 207 L C 2.273 179.138 176.870 -0.008 0.000 1.123 207 L CA 0.368 55.279 54.840 0.118 0.000 0.856 207 L CB -0.198 42.017 42.059 0.260 0.000 0.985 207 L HN 0.102 nan 8.230 nan 0.000 0.456 208 S N 1.188 116.882 115.700 -0.009 0.000 2.383 208 S HA -0.207 4.262 4.470 -0.001 0.000 0.229 208 S C 2.040 176.571 174.600 -0.115 0.000 1.030 208 S CA 1.740 59.882 58.200 -0.097 0.000 1.002 208 S CB -0.002 63.223 63.200 0.042 0.000 0.829 208 S HN 0.552 nan 8.310 nan 0.000 0.467 209 K N 0.432 120.792 120.400 -0.068 0.000 2.228 209 K HA 0.026 4.345 4.320 -0.001 0.000 0.202 209 K C 1.338 177.859 176.600 -0.131 0.000 1.051 209 K CA 1.184 57.426 56.287 -0.076 0.000 0.960 209 K CB -0.334 32.135 32.500 -0.051 0.000 0.743 209 K HN 0.442 nan 8.250 nan 0.000 0.458 210 E N 0.214 120.309 120.200 -0.175 0.000 2.511 210 E HA -0.053 4.296 4.350 -0.001 0.000 0.196 210 E C -0.572 175.606 176.600 -0.702 0.000 1.066 210 E CA 0.387 56.556 56.400 -0.385 0.000 0.871 210 E CB -0.032 29.421 29.700 -0.412 0.000 0.863 210 E HN 0.385 nan 8.360 nan 0.000 0.520 211 Y N -0.704 119.416 120.300 -0.301 0.000 2.535 211 Y HA 0.234 4.784 4.550 -0.001 0.000 0.351 211 Y C -2.089 173.676 175.900 -0.224 0.000 1.050 211 Y CA -2.198 55.717 58.100 -0.310 0.000 1.168 211 Y CB 1.141 39.254 38.460 -0.578 0.000 1.116 211 Y HN 0.014 nan 8.280 nan 0.000 0.654 212 P HA -0.123 nan 4.420 nan 0.000 0.221 212 P C 1.087 178.386 177.300 -0.002 0.000 1.150 212 P CA 1.462 64.540 63.100 -0.037 0.000 0.800 212 P CB 0.364 32.034 31.700 -0.050 0.000 0.787 213 D N -1.491 118.918 120.400 0.014 0.000 2.348 213 D HA -0.060 4.579 4.640 -0.001 0.000 0.216 213 D C 0.293 176.628 176.300 0.058 0.000 0.970 213 D CA 0.710 54.730 54.000 0.033 0.000 0.889 213 D CB -0.171 40.651 40.800 0.037 0.000 0.912 213 D HN 0.102 nan 8.370 nan 0.000 0.524 214 L N 1.108 122.375 121.223 0.074 0.000 2.329 214 L HA 0.312 4.652 4.340 -0.001 0.000 0.279 214 L C -0.086 176.855 176.870 0.119 0.000 1.014 214 L CA -0.682 54.231 54.840 0.121 0.000 0.814 214 L CB 1.848 44.031 42.059 0.206 0.000 1.257 214 L HN -0.248 nan 8.230 nan 0.000 0.424 215 T N 4.071 118.700 114.554 0.125 0.000 2.743 215 T HA 0.399 4.748 4.350 -0.001 0.000 0.293 215 T C -0.175 174.622 174.700 0.162 0.000 0.945 215 T CA -0.277 61.891 62.100 0.112 0.000 1.030 215 T CB 0.719 69.631 68.868 0.074 0.000 0.912 215 T HN 0.297 nan 8.240 nan 0.000 0.483 216 L N 4.513 125.840 121.223 0.173 0.000 2.257 216 L HA 0.418 4.758 4.340 -0.001 0.000 0.290 216 L C -0.119 176.817 176.870 0.110 0.000 1.044 216 L CA -0.004 54.948 54.840 0.186 0.000 0.810 216 L CB 0.234 42.438 42.059 0.243 0.000 1.193 216 L HN 0.586 nan 8.230 nan 0.000 0.425 217 E N 2.614 122.869 120.200 0.092 0.000 2.207 217 E HA 0.574 4.924 4.350 -0.001 0.000 0.270 217 E C -0.674 175.982 176.600 0.093 0.000 0.927 217 E CA -0.759 55.689 56.400 0.080 0.000 0.799 217 E CB 1.621 31.362 29.700 0.068 0.000 1.172 217 E HN 0.662 nan 8.360 nan 0.000 0.404 218 T N -0.671 113.945 114.554 0.104 0.000 2.888 218 T HA 0.594 4.943 4.350 -0.001 0.000 0.284 218 T C -0.376 174.440 174.700 0.194 0.000 1.017 218 T CA -0.849 61.345 62.100 0.157 0.000 1.022 218 T CB 1.864 70.805 68.868 0.121 0.000 1.013 218 T HN 0.470 nan 8.240 nan 0.000 0.465 219 E N 1.517 121.856 120.200 0.232 0.000 2.321 219 E HA 0.427 4.776 4.350 -0.001 0.000 0.278 219 E C -0.880 175.657 176.600 -0.104 0.000 0.902 219 E CA -0.801 55.658 56.400 0.097 0.000 0.758 219 E CB 1.808 31.566 29.700 0.096 0.000 1.213 219 E HN 0.664 nan 8.360 nan 0.000 0.426 220 L N 5.530 126.625 121.223 -0.214 0.000 2.455 220 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 220 L C 1.826 178.525 176.870 -0.284 0.000 1.174 220 L CA 0.329 54.936 54.840 -0.388 0.000 0.869 220 L CB 0.395 42.306 42.059 -0.247 0.000 1.130 220 L HN 0.821 nan 8.230 nan 0.000 0.474 221 I N 1.858 122.201 120.570 -0.378 0.000 2.248 221 I HA -0.333 3.836 4.170 -0.001 0.000 0.248 221 I C 1.549 177.528 176.117 -0.230 0.000 1.107 221 I CA 1.680 62.779 61.300 -0.335 0.000 1.373 221 I CB 0.182 37.859 38.000 -0.538 0.000 1.055 221 I HN 0.785 nan 8.210 nan 0.000 0.418 222 D N 1.130 121.408 120.400 -0.204 0.000 2.127 222 D HA -0.238 4.401 4.640 -0.001 0.000 0.190 222 D C 1.879 178.123 176.300 -0.094 0.000 1.000 222 D CA 1.687 55.608 54.000 -0.130 0.000 0.839 222 D CB -0.518 40.218 40.800 -0.107 0.000 0.955 222 D HN 0.386 nan 8.370 nan 0.000 0.446 223 N N 0.115 118.767 118.700 -0.080 0.000 2.166 223 N HA -0.073 4.666 4.740 -0.001 0.000 0.186 223 N C 1.845 177.348 175.510 -0.011 0.000 1.019 223 N CA 0.730 53.761 53.050 -0.031 0.000 0.856 223 N CB -0.392 38.087 38.487 -0.013 0.000 0.993 223 N HN 0.049 nan 8.380 nan 0.000 0.426 224 S N 0.701 116.374 115.700 -0.045 0.000 2.359 224 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 224 S C 2.224 176.750 174.600 -0.122 0.000 1.035 224 S CA 1.424 59.584 58.200 -0.067 0.000 1.018 224 S CB -0.465 62.651 63.200 -0.139 0.000 0.876 224 S HN 0.400 nan 8.310 nan 0.000 0.448 225 V N 0.805 120.647 119.914 -0.120 0.000 2.667 225 V HA 0.042 4.161 4.120 -0.001 0.000 0.252 225 V C 1.785 177.839 176.094 -0.067 0.000 1.065 225 V CA 1.200 63.430 62.300 -0.116 0.000 1.083 225 V CB -0.603 31.154 31.823 -0.109 0.000 0.692 225 V HN 0.482 nan 8.190 nan 0.000 0.468 226 L N -0.163 121.038 121.223 -0.036 0.000 2.027 226 L HA -0.122 4.217 4.340 -0.001 0.000 0.206 226 L C 2.825 179.711 176.870 0.027 0.000 1.074 226 L CA 2.313 57.150 54.840 -0.005 0.000 0.745 226 L CB -0.390 41.669 42.059 -0.001 0.000 0.898 226 L HN 0.377 nan 8.230 nan 0.000 0.433 227 K N -0.668 119.769 120.400 0.062 0.000 1.985 227 K HA -0.148 4.171 4.320 -0.001 0.000 0.210 227 K C 1.887 178.580 176.600 0.154 0.000 1.047 227 K CA 1.538 57.910 56.287 0.142 0.000 0.932 227 K CB -0.399 32.263 32.500 0.269 0.000 0.716 227 K HN 0.177 nan 8.250 nan 0.000 0.439 228 V N 1.508 121.471 119.914 0.081 0.000 2.453 228 V HA -0.215 3.905 4.120 -0.001 0.000 0.252 228 V C 2.272 178.345 176.094 -0.035 0.000 1.068 228 V CA 1.533 63.814 62.300 -0.031 0.000 1.070 228 V CB -0.425 31.211 31.823 -0.312 0.000 0.664 228 V HN 0.117 nan 8.190 nan 0.000 0.461 229 V N 0.594 120.484 119.914 -0.041 0.000 2.649 229 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 229 V C 2.681 178.834 176.094 0.099 0.000 1.054 229 V CA 2.075 64.353 62.300 -0.037 0.000 1.073 229 V CB -0.614 31.188 31.823 -0.036 0.000 0.699 229 V HN 0.813 nan 8.190 nan 0.000 0.463 230 T N -1.510 113.098 114.554 0.089 0.000 2.904 230 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 230 T C 0.964 175.735 174.700 0.118 0.000 1.059 230 T CA 1.403 63.565 62.100 0.104 0.000 1.137 230 T CB -0.171 68.739 68.868 0.070 0.000 0.879 230 T HN 0.408 nan 8.240 nan 0.000 0.467 231 N N 1.147 119.918 118.700 0.118 0.000 2.732 231 N HA 0.340 5.079 4.740 -0.001 0.000 0.247 231 N C -2.810 172.784 175.510 0.140 0.000 1.305 231 N CA -1.784 51.337 53.050 0.119 0.000 0.762 231 N CB 1.609 40.148 38.487 0.087 0.000 1.361 231 N HN -0.142 nan 8.380 nan 0.000 0.545 232 P HA -0.118 nan 4.420 nan 0.000 0.218 232 P C 1.237 178.627 177.300 0.149 0.000 1.149 232 P CA 1.105 64.272 63.100 0.112 0.000 0.817 232 P CB 0.228 31.960 31.700 0.052 0.000 0.785 233 S N 0.052 115.821 115.700 0.115 0.000 2.399 233 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 233 S C 2.058 176.704 174.600 0.076 0.000 1.022 233 S CA 1.076 59.329 58.200 0.089 0.000 0.983 233 S CB -1.533 61.705 63.200 0.064 0.000 0.803 233 S HN 0.136 nan 8.310 nan 0.000 0.480 234 A N -0.212 122.646 122.820 0.064 0.000 2.234 234 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 234 A C 1.256 178.720 177.584 -0.201 0.000 1.167 234 A CA 0.929 52.927 52.037 -0.065 0.000 0.698 234 A CB -0.784 18.151 19.000 -0.107 0.000 0.779 234 A HN 0.723 nan 8.150 nan 0.000 0.475 235 Y N -1.441 118.868 120.300 0.015 0.000 2.588 235 Y HA 0.087 4.636 4.550 -0.001 0.000 0.247 235 Y C 2.195 178.108 175.900 0.023 0.000 1.157 235 Y CA 0.489 58.598 58.100 0.015 0.000 1.215 235 Y CB 0.250 38.714 38.460 0.005 0.000 1.245 235 Y HN 0.355 nan 8.280 nan 0.000 0.534 236 T N -2.937 111.694 114.554 0.128 0.000 3.148 236 T HA -0.086 4.264 4.350 -0.001 0.000 0.253 236 T C 0.812 175.557 174.700 0.075 0.000 1.134 236 T CA 0.877 63.036 62.100 0.099 0.000 1.051 236 T CB -0.201 68.714 68.868 0.079 0.000 0.959 236 T HN 0.381 nan 8.240 nan 0.000 0.525 237 D N 0.577 121.011 120.400 0.057 0.000 2.463 237 D HA 0.472 5.111 4.640 -0.001 0.000 0.224 237 D C 0.247 176.581 176.300 0.057 0.000 1.174 237 D CA -0.459 53.567 54.000 0.044 0.000 0.829 237 D CB 0.220 41.030 40.800 0.017 0.000 0.993 237 D HN 0.530 nan 8.370 nan 0.000 0.497 238 A N -0.306 122.568 122.820 0.091 0.000 2.566 238 A HA 0.629 4.948 4.320 -0.001 0.000 0.292 238 A C -1.457 176.201 177.584 0.124 0.000 1.112 238 A CA -0.725 51.376 52.037 0.107 0.000 0.707 238 A CB 2.303 21.380 19.000 0.128 0.000 1.302 238 A HN 0.025 nan 8.150 nan 0.000 0.409 239 V N 1.640 121.615 119.914 0.102 0.000 2.443 239 V HA 0.473 4.593 4.120 -0.001 0.000 0.293 239 V C -0.097 176.023 176.094 0.043 0.000 1.021 239 V CA -0.405 61.945 62.300 0.083 0.000 0.848 239 V CB 1.724 33.605 31.823 0.098 0.000 0.998 239 V HN 0.907 nan 8.190 nan 0.000 0.424 240 S N 4.211 119.933 115.700 0.036 0.000 2.554 240 S HA 0.722 5.192 4.470 -0.001 0.000 0.278 240 S C -0.237 174.365 174.600 0.003 0.000 1.242 240 S CA -0.617 57.596 58.200 0.021 0.000 1.051 240 S CB 1.649 64.848 63.200 -0.001 0.000 0.986 240 S HN 0.654 nan 8.310 nan 0.000 0.502 241 V N -0.080 119.853 119.914 0.031 0.000 2.769 241 V HA 0.897 5.016 4.120 -0.001 0.000 0.312 241 V C -0.046 176.155 176.094 0.178 0.000 1.061 241 V CA -1.157 61.195 62.300 0.086 0.000 0.931 241 V CB 0.531 32.414 31.823 0.100 0.000 1.010 241 V HN 1.153 nan 8.190 nan 0.000 0.433 242 C N 1.415 120.789 119.300 0.123 0.000 3.171 242 C HA 0.908 5.368 4.460 -0.001 0.000 0.308 242 C C -2.979 171.823 174.990 -0.314 0.000 1.334 242 C CA -1.869 57.139 59.018 -0.017 0.000 1.473 242 C CB 1.579 29.346 27.740 0.046 0.000 1.866 242 C HN 0.710 nan 8.230 nan 0.000 0.465 243 P HA 0.194 nan 4.420 nan 0.000 0.272 243 P C 0.892 177.919 177.300 -0.456 0.000 1.240 243 P CA -0.063 62.584 63.100 -0.755 0.000 0.791 243 P CB 0.490 31.703 31.700 -0.811 0.000 0.978 244 N N 0.765 119.220 118.700 -0.408 0.000 2.137 244 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 244 N C 1.552 176.778 175.510 -0.473 0.000 1.017 244 N CA 1.111 53.899 53.050 -0.436 0.000 0.859 244 N CB -0.252 37.943 38.487 -0.488 0.000 1.002 244 N HN 0.181 nan 8.380 nan 0.000 0.428 245 L N 0.615 121.497 121.223 -0.569 0.000 2.010 245 L HA -0.231 4.108 4.340 -0.001 0.000 0.219 245 L C 1.426 177.965 176.870 -0.552 0.000 1.077 245 L CA 1.887 56.334 54.840 -0.655 0.000 0.773 245 L CB -0.649 40.816 42.059 -0.989 0.000 0.892 245 L HN 0.322 nan 8.230 nan 0.000 0.436 246 Y N -1.872 118.331 120.300 -0.161 0.000 2.457 246 Y HA 0.340 4.889 4.550 -0.001 0.000 0.263 246 Y C 2.179 178.003 175.900 -0.127 0.000 1.164 246 Y CA 0.086 58.108 58.100 -0.129 0.000 1.274 246 Y CB -1.231 37.152 38.460 -0.128 0.000 1.097 246 Y HN 0.079 nan 8.280 nan 0.000 0.523 247 G N 0.801 109.558 108.800 -0.073 0.000 2.514 247 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 247 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 247 G C 1.408 176.275 174.900 -0.055 0.000 1.198 247 G CA 1.547 46.598 45.100 -0.081 0.000 0.780 247 G HN 0.244 nan 8.290 nan 0.000 0.565 248 D N 0.653 121.023 120.400 -0.051 0.000 2.127 248 D HA -0.137 4.503 4.640 -0.001 0.000 0.190 248 D C 2.622 178.914 176.300 -0.012 0.000 1.000 248 D CA 1.071 55.064 54.000 -0.012 0.000 0.839 248 D CB -0.335 40.477 40.800 0.018 0.000 0.955 248 D HN 0.391 nan 8.370 nan 0.000 0.446 249 I N 0.529 121.096 120.570 -0.004 0.000 2.163 249 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 249 I C 2.591 178.693 176.117 -0.025 0.000 1.085 249 I CA 0.724 62.021 61.300 -0.005 0.000 1.347 249 I CB -0.254 37.755 38.000 0.015 0.000 1.044 249 I HN 0.015 nan 8.210 nan 0.000 0.408 250 L N 0.446 121.654 121.223 -0.026 0.000 2.017 250 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 250 L C 2.903 179.733 176.870 -0.067 0.000 1.073 250 L CA 1.842 56.648 54.840 -0.058 0.000 0.745 250 L CB -0.782 41.241 42.059 -0.060 0.000 0.894 250 L HN 0.395 nan 8.230 nan 0.000 0.432 251 S N -0.835 114.831 115.700 -0.055 0.000 2.382 251 S HA -0.214 4.256 4.470 -0.001 0.000 0.228 251 S C 1.476 176.047 174.600 -0.049 0.000 1.027 251 S CA 1.570 59.736 58.200 -0.056 0.000 0.991 251 S CB -0.479 62.688 63.200 -0.055 0.000 0.823 251 S HN 0.352 nan 8.310 nan 0.000 0.469 252 D N 1.263 121.639 120.400 -0.040 0.000 2.224 252 D HA 0.100 4.739 4.640 -0.001 0.000 0.205 252 D C 1.788 178.061 176.300 -0.045 0.000 0.965 252 D CA 0.539 54.520 54.000 -0.032 0.000 0.852 252 D CB -0.282 40.505 40.800 -0.021 0.000 0.947 252 D HN 0.403 nan 8.370 nan 0.000 0.494 253 L N 0.325 121.511 121.223 -0.062 0.000 2.109 253 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 253 L C 1.622 178.422 176.870 -0.117 0.000 1.086 253 L CA 1.065 55.852 54.840 -0.088 0.000 0.760 253 L CB -0.070 41.931 42.059 -0.097 0.000 0.910 253 L HN -0.057 nan 8.230 nan 0.000 0.437 254 N N -0.264 118.372 118.700 -0.107 0.000 2.084 254 N HA -0.161 4.579 4.740 -0.001 0.000 0.190 254 N C 1.890 177.351 175.510 -0.082 0.000 1.030 254 N CA 1.724 54.708 53.050 -0.109 0.000 0.849 254 N CB -0.426 38.007 38.487 -0.090 0.000 1.012 254 N HN 0.285 nan 8.380 nan 0.000 0.423 255 S N -0.103 115.566 115.700 -0.051 0.000 2.423 255 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 255 S C 1.983 176.571 174.600 -0.021 0.000 1.014 255 S CA 0.997 59.185 58.200 -0.021 0.000 0.965 255 S CB -0.496 62.701 63.200 -0.005 0.000 0.785 255 S HN 0.545 nan 8.310 nan 0.000 0.495 256 G N 1.421 110.193 108.800 -0.048 0.000 2.421 256 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.217 256 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.217 256 G C 1.286 176.135 174.900 -0.085 0.000 1.143 256 G CA 0.292 45.366 45.100 -0.043 0.000 0.784 256 G HN 0.425 nan 8.290 nan 0.000 0.541 257 L N 1.337 122.441 121.223 -0.198 0.000 2.072 257 L HA -0.055 4.285 4.340 -0.001 0.000 0.205 257 L C 3.318 180.137 176.870 -0.085 0.000 1.079 257 L CA 1.483 56.103 54.840 -0.366 0.000 0.752 257 L CB -0.370 41.431 42.059 -0.431 0.000 0.906 257 L HN 0.407 nan 8.230 nan 0.000 0.436 258 S N -0.518 115.161 115.700 -0.035 0.000 2.387 258 S HA -0.013 4.456 4.470 -0.001 0.000 0.226 258 S C 1.707 176.342 174.600 0.058 0.000 1.026 258 S CA 0.810 59.027 58.200 0.028 0.000 0.972 258 S CB 0.064 63.283 63.200 0.031 0.000 0.814 258 S HN 0.359 nan 8.310 nan 0.000 0.477 259 A N -0.188 122.667 122.820 0.057 0.000 1.937 259 A HA 0.666 4.986 4.320 -0.001 0.000 0.198 259 A C 1.619 179.246 177.584 0.072 0.000 1.635 259 A CA 0.584 52.670 52.037 0.082 0.000 1.111 259 A CB -0.253 18.810 19.000 0.106 0.000 1.165 259 A HN 1.565 nan 8.150 nan 0.000 0.460 260 G N -0.584 108.252 108.800 0.060 0.000 2.144 260 G HA2 0.111 4.070 3.960 -0.001 0.000 0.218 260 G HA3 0.111 4.070 3.960 -0.001 0.000 0.218 260 G C 0.243 175.172 174.900 0.048 0.000 0.988 260 G CA 0.781 45.916 45.100 0.058 0.000 0.659 260 G HN 2.209 nan 8.290 nan 0.000 0.522 261 S N -2.101 113.627 115.700 0.047 0.000 2.663 261 S HA 0.576 5.045 4.470 -0.001 0.000 0.264 261 S C 0.063 174.692 174.600 0.048 0.000 1.112 261 S CA -0.337 57.888 58.200 0.043 0.000 0.823 261 S CB 0.295 63.522 63.200 0.045 0.000 1.111 261 S HN 0.646 nan 8.310 nan 0.000 0.476 262 L N 1.452 122.706 121.223 0.052 0.000 2.591 262 L HA 0.309 4.648 4.340 -0.001 0.000 0.228 262 L C 2.365 179.303 176.870 0.114 0.000 1.133 262 L CA 1.469 56.348 54.840 0.065 0.000 0.880 262 L CB -1.971 40.123 42.059 0.058 0.000 1.033 262 L HN 1.034 nan 8.230 nan 0.000 0.450 263 G N 0.497 109.355 108.800 0.096 0.000 2.442 263 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.219 263 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.219 263 G C 1.305 176.274 174.900 0.115 0.000 1.141 263 G CA 0.386 45.535 45.100 0.082 0.000 0.763 263 G HN 0.436 nan 8.290 nan 0.000 0.554 264 L N 1.101 122.386 121.223 0.103 0.000 2.965 264 L HA 0.278 4.617 4.340 -0.001 0.000 0.254 264 L C -0.200 176.728 176.870 0.096 0.000 1.220 264 L CA -0.277 54.623 54.840 0.100 0.000 1.023 264 L CB 0.465 42.588 42.059 0.107 0.000 1.355 264 L HN -0.094 nan 8.230 nan 0.000 0.545 265 T N 1.838 116.446 114.554 0.090 0.000 2.758 265 T HA 0.418 4.768 4.350 -0.001 0.000 0.285 265 T C -2.493 172.222 174.700 0.025 0.000 0.981 265 T CA -1.334 60.797 62.100 0.052 0.000 0.965 265 T CB 1.795 70.681 68.868 0.031 0.000 0.927 265 T HN -0.100 nan 8.240 nan 0.000 0.448 266 P HA 0.524 nan 4.420 nan 0.000 0.284 266 P C -0.928 176.370 177.300 -0.004 0.000 1.258 266 P CA -0.651 62.465 63.100 0.028 0.000 0.824 266 P CB 0.997 32.742 31.700 0.075 0.000 1.038 267 S N 0.015 115.699 115.700 -0.027 0.000 2.550 267 S HA 0.844 5.314 4.470 -0.001 0.000 0.270 267 S C -1.606 172.899 174.600 -0.158 0.000 1.145 267 S CA -0.870 57.277 58.200 -0.089 0.000 0.852 267 S CB 1.464 64.595 63.200 -0.115 0.000 1.119 267 S HN 0.547 nan 8.310 nan 0.000 0.465 268 A N 2.083 124.735 122.820 -0.279 0.000 2.371 268 A HA 0.767 5.087 4.320 -0.001 0.000 0.311 268 A C -0.886 176.344 177.584 -0.590 0.000 1.068 268 A CA -0.862 50.825 52.037 -0.584 0.000 0.744 268 A CB 1.057 19.742 19.000 -0.525 0.000 1.239 268 A HN 0.797 nan 8.150 nan 0.000 0.435 269 N N 2.239 120.518 118.700 -0.701 0.000 2.626 269 N HA 0.345 5.084 4.740 -0.001 0.000 0.242 269 N C -1.392 173.741 175.510 -0.628 0.000 1.005 269 N CA -0.192 52.529 53.050 -0.547 0.000 0.905 269 N CB 1.287 39.556 38.487 -0.363 0.000 1.128 269 N HN 0.479 nan 8.380 nan 0.000 0.512 270 I N 1.404 121.524 120.570 -0.751 0.000 2.342 270 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 270 I C 1.188 176.771 176.117 -0.890 0.000 1.010 270 I CA -0.249 60.574 61.300 -0.795 0.000 1.308 270 I CB 1.261 38.685 38.000 -0.960 0.000 1.400 270 I HN 0.333 nan 8.210 nan 0.000 0.488 271 G N 3.461 111.990 108.800 -0.451 0.000 2.735 271 G HA2 0.253 4.212 3.960 -0.001 0.000 0.301 271 G HA3 0.253 4.212 3.960 -0.001 0.000 0.301 271 G C 0.717 175.688 174.900 0.118 0.000 1.279 271 G CA -0.266 44.728 45.100 -0.176 0.000 1.019 271 G HN 0.607 nan 8.290 nan 0.000 0.497 272 H N -0.330 118.958 119.070 0.363 0.000 2.387 272 H HA -0.120 4.435 4.556 -0.001 0.000 0.299 272 H C 2.028 177.491 175.328 0.226 0.000 1.099 272 H CA 2.040 58.283 56.048 0.326 0.000 1.315 272 H CB 0.441 30.337 29.762 0.223 0.000 1.380 272 H HN 0.655 nan 8.280 nan 0.000 0.513 273 K N -0.478 120.102 120.400 0.299 0.000 2.410 273 K HA 0.166 4.485 4.320 -0.001 0.000 0.204 273 K C 0.604 177.313 176.600 0.182 0.000 1.268 273 K CA -0.150 56.269 56.287 0.221 0.000 0.896 273 K CB 0.389 32.998 32.500 0.182 0.000 1.401 273 K HN -0.141 nan 8.250 nan 0.000 0.479 274 I N 2.201 122.855 120.570 0.141 0.000 2.823 274 I HA 0.114 4.283 4.170 -0.001 0.000 0.290 274 I C -0.424 175.700 176.117 0.013 0.000 1.091 274 I CA 0.059 61.396 61.300 0.061 0.000 1.365 274 I CB 1.570 39.554 38.000 -0.027 0.000 1.427 274 I HN 0.146 nan 8.210 nan 0.000 0.583 275 S N 4.580 120.274 115.700 -0.010 0.000 2.689 275 S HA 0.571 5.040 4.470 -0.001 0.000 0.274 275 S C -0.683 173.859 174.600 -0.097 0.000 1.176 275 S CA -0.551 57.562 58.200 -0.145 0.000 1.014 275 S CB 0.812 63.893 63.200 -0.198 0.000 1.071 275 S HN 0.311 nan 8.310 nan 0.000 0.478 276 I N 3.183 123.560 120.570 -0.322 0.000 2.460 276 I HA 0.554 4.724 4.170 -0.001 0.000 0.298 276 I C -1.077 174.801 176.117 -0.398 0.000 0.989 276 I CA -0.622 60.564 61.300 -0.190 0.000 1.173 276 I CB 1.223 39.110 38.000 -0.187 0.000 1.338 276 I HN 0.494 nan 8.210 nan 0.000 0.456 277 F N 3.651 123.503 119.950 -0.164 0.000 2.520 277 F HA 0.508 5.034 4.527 -0.001 0.000 0.322 277 F C -0.095 175.605 175.800 -0.167 0.000 1.103 277 F CA -0.587 57.325 58.000 -0.146 0.000 0.926 277 F CB 1.922 40.858 39.000 -0.106 0.000 1.154 277 F HN 0.477 nan 8.300 nan 0.000 0.453 278 E N 1.350 121.536 120.200 -0.022 0.000 2.390 278 E HA 0.754 5.103 4.350 -0.001 0.000 0.280 278 E C -1.712 174.818 176.600 -0.116 0.000 0.992 278 E CA -1.422 54.920 56.400 -0.095 0.000 0.790 278 E CB 1.699 31.323 29.700 -0.127 0.000 1.248 278 E HN 0.624 nan 8.360 nan 0.000 0.447 279 A N 0.920 123.630 122.820 -0.184 0.000 2.332 279 A HA 0.454 4.773 4.320 -0.001 0.000 0.258 279 A C 0.907 178.286 177.584 -0.342 0.000 1.087 279 A CA -0.052 51.813 52.037 -0.288 0.000 0.802 279 A CB 0.688 19.391 19.000 -0.496 0.000 1.042 279 A HN 1.035 nan 8.150 nan 0.000 0.489 280 V N -1.099 118.636 119.914 -0.297 0.000 3.528 280 V HA 0.210 4.330 4.120 -0.001 0.000 0.294 280 V C 0.626 176.635 176.094 -0.143 0.000 1.404 280 V CA 0.681 62.869 62.300 -0.187 0.000 1.065 280 V CB -2.065 29.701 31.823 -0.095 0.000 0.904 280 V HN 0.962 nan 8.190 nan 0.000 0.435 281 H N 0.558 119.615 119.070 -0.021 0.000 2.639 281 H HA 0.723 5.278 4.556 -0.001 0.000 0.373 281 H C 0.840 176.155 175.328 -0.022 0.000 1.372 281 H CA 0.016 56.052 56.048 -0.020 0.000 1.448 281 H CB -0.114 29.636 29.762 -0.020 0.000 1.544 281 H HN 0.266 nan 8.280 nan 0.000 0.615 282 G N -0.812 108.115 108.800 0.210 0.000 2.535 282 G HA2 0.232 4.191 3.960 -0.001 0.000 0.282 282 G HA3 0.232 4.191 3.960 -0.001 0.000 0.282 282 G C 0.542 175.527 174.900 0.142 0.000 1.350 282 G CA -0.307 44.864 45.100 0.117 0.000 1.039 282 G HN 0.644 nan 8.290 nan 0.000 0.509 283 S N 0.093 115.833 115.700 0.067 0.000 2.383 283 S HA 0.167 4.637 4.470 -0.001 0.000 0.227 283 S C 1.707 176.325 174.600 0.029 0.000 1.026 283 S CA 1.095 59.325 58.200 0.049 0.000 0.981 283 S CB -0.386 62.828 63.200 0.024 0.000 0.818 283 S HN 1.975 nan 8.310 nan 0.000 0.472 284 A N 1.668 124.497 122.820 0.016 0.000 2.251 284 A HA -0.113 4.206 4.320 -0.001 0.000 0.283 284 A C -1.192 176.384 177.584 -0.013 0.000 1.415 284 A CA 0.555 52.587 52.037 -0.008 0.000 0.742 284 A CB -1.668 17.311 19.000 -0.034 0.000 1.151 284 A HN 0.402 nan 8.150 nan 0.000 0.354 285 P HA -0.069 nan 4.420 nan 0.000 0.219 285 P C 0.712 178.004 177.300 -0.013 0.000 1.150 285 P CA 1.577 64.672 63.100 -0.008 0.000 0.814 285 P CB -0.120 31.577 31.700 -0.005 0.000 0.787 286 D N -1.438 118.954 120.400 -0.013 0.000 2.378 286 D HA -0.066 4.573 4.640 -0.001 0.000 0.227 286 D C 1.139 177.428 176.300 -0.019 0.000 1.012 286 D CA 0.416 54.407 54.000 -0.014 0.000 0.905 286 D CB -0.601 40.191 40.800 -0.013 0.000 0.895 286 D HN 0.149 nan 8.370 nan 0.000 0.532 287 I N -0.274 120.282 120.570 -0.025 0.000 4.050 287 I HA 0.350 4.519 4.170 -0.001 0.000 0.327 287 I C -0.052 176.046 176.117 -0.032 0.000 1.473 287 I CA -0.805 60.476 61.300 -0.031 0.000 1.124 287 I CB -0.058 37.916 38.000 -0.043 0.000 1.129 287 I HN -0.007 nan 8.210 nan 0.000 0.428 288 A N -0.180 122.625 122.820 -0.025 0.000 2.388 288 A HA 0.564 4.884 4.320 -0.001 0.000 0.257 288 A C 1.606 179.177 177.584 -0.020 0.000 1.095 288 A CA 0.470 52.493 52.037 -0.023 0.000 0.791 288 A CB -0.257 18.733 19.000 -0.017 0.000 1.029 288 A HN 0.988 nan 8.150 nan 0.000 0.489 289 G N 0.767 109.555 108.800 -0.021 0.000 2.458 289 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.237 289 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.237 289 G C 0.868 175.757 174.900 -0.018 0.000 1.113 289 G CA 0.819 45.908 45.100 -0.018 0.000 0.655 289 G HN 0.834 nan 8.290 nan 0.000 0.513 290 Q N 0.413 120.201 119.800 -0.020 0.000 2.541 290 Q HA 0.257 4.597 4.340 -0.001 0.000 0.215 290 Q C 0.990 176.978 176.000 -0.020 0.000 0.977 290 Q CA 0.691 56.483 55.803 -0.018 0.000 0.934 290 Q CB 0.010 28.737 28.738 -0.019 0.000 0.988 290 Q HN 0.657 nan 8.270 nan 0.000 0.521 291 D N -0.059 120.327 120.400 -0.023 0.000 2.870 291 D HA -0.176 4.463 4.640 -0.001 0.000 0.228 291 D C 0.066 176.347 176.300 -0.031 0.000 1.147 291 D CA 0.947 54.933 54.000 -0.023 0.000 0.757 291 D CB -0.393 40.400 40.800 -0.011 0.000 1.091 291 D HN 0.281 nan 8.370 nan 0.000 0.429 292 K N -0.819 119.555 120.400 -0.044 0.000 2.358 292 K HA 0.409 4.728 4.320 -0.001 0.000 0.200 292 K C 0.911 177.456 176.600 -0.093 0.000 1.030 292 K CA 0.282 56.535 56.287 -0.058 0.000 1.097 292 K CB 0.795 33.265 32.500 -0.049 0.000 0.862 292 K HN 0.258 nan 8.250 nan 0.000 0.534 293 A N 2.206 124.967 122.820 -0.098 0.000 2.492 293 A HA 0.021 4.341 4.320 -0.001 0.000 0.236 293 A C 0.019 177.484 177.584 -0.198 0.000 1.078 293 A CA 0.089 52.043 52.037 -0.139 0.000 0.773 293 A CB 0.066 19.002 19.000 -0.107 0.000 1.023 293 A HN 0.204 nan 8.150 nan 0.000 0.504 294 N N 0.820 119.368 118.700 -0.253 0.000 2.518 294 N HA 0.419 5.158 4.740 -0.001 0.000 0.254 294 N C -2.453 172.899 175.510 -0.263 0.000 0.979 294 N CA -2.166 50.681 53.050 -0.337 0.000 0.930 294 N CB 1.592 39.880 38.487 -0.331 0.000 1.152 294 N HN 0.159 nan 8.380 nan 0.000 0.505 295 P HA 0.091 nan 4.420 nan 0.000 0.245 295 P C 0.850 178.138 177.300 -0.019 0.000 1.212 295 P CA 0.459 63.511 63.100 -0.080 0.000 0.774 295 P CB 0.363 32.047 31.700 -0.027 0.000 0.999 296 T N -0.170 114.329 114.554 -0.091 0.000 2.720 296 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 296 T C 1.895 176.642 174.700 0.079 0.000 1.037 296 T CA 1.825 63.942 62.100 0.027 0.000 1.144 296 T CB -0.761 68.105 68.868 -0.003 0.000 0.864 296 T HN 0.111 nan 8.240 nan 0.000 0.444 297 A N 1.350 124.224 122.820 0.091 0.000 1.845 297 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 297 A C 2.256 179.887 177.584 0.079 0.000 1.195 297 A CA 1.404 53.513 52.037 0.119 0.000 0.616 297 A CB -0.949 18.194 19.000 0.238 0.000 0.832 297 A HN 0.385 nan 8.150 nan 0.000 0.443 298 L N -0.901 120.372 121.223 0.084 0.000 2.083 298 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 298 L C 2.185 179.073 176.870 0.029 0.000 1.083 298 L CA 1.443 56.296 54.840 0.023 0.000 0.752 298 L CB -0.720 41.348 42.059 0.015 0.000 0.899 298 L HN 0.269 nan 8.230 nan 0.000 0.433 299 L N -0.800 120.465 121.223 0.071 0.000 2.013 299 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 299 L C 2.454 179.405 176.870 0.135 0.000 1.073 299 L CA 1.862 56.772 54.840 0.117 0.000 0.753 299 L CB -1.057 41.101 42.059 0.164 0.000 0.890 299 L HN 0.262 nan 8.230 nan 0.000 0.432 300 L N -1.713 119.583 121.223 0.122 0.000 2.217 300 L HA -0.135 4.205 4.340 -0.001 0.000 0.211 300 L C 2.320 179.266 176.870 0.127 0.000 1.107 300 L CA 0.627 55.543 54.840 0.127 0.000 0.783 300 L CB -0.389 41.740 42.059 0.117 0.000 0.919 300 L HN 0.184 nan 8.230 nan 0.000 0.442 301 S N -0.775 114.989 115.700 0.106 0.000 2.423 301 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 301 S C 2.172 176.830 174.600 0.097 0.000 1.014 301 S CA 1.224 59.505 58.200 0.135 0.000 0.965 301 S CB -0.053 63.203 63.200 0.092 0.000 0.785 301 S HN 0.405 nan 8.310 nan 0.000 0.495 302 S N 1.703 117.445 115.700 0.070 0.000 2.356 302 S HA -0.077 4.393 4.470 -0.001 0.000 0.223 302 S C 2.085 176.784 174.600 0.166 0.000 1.032 302 S CA 1.180 59.444 58.200 0.108 0.000 1.005 302 S CB -0.606 62.714 63.200 0.201 0.000 0.867 302 S HN 0.357 nan 8.310 nan 0.000 0.449 303 V N 2.672 122.693 119.914 0.177 0.000 2.282 303 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 303 V C 2.341 178.502 176.094 0.111 0.000 1.057 303 V CA 1.987 64.375 62.300 0.147 0.000 1.032 303 V CB -0.816 31.091 31.823 0.140 0.000 0.645 303 V HN 0.480 nan 8.190 nan 0.000 0.447 304 M N -1.335 118.344 119.600 0.133 0.000 2.159 304 M HA -0.234 4.245 4.480 -0.001 0.000 0.263 304 M C 2.286 178.587 176.300 0.001 0.000 1.063 304 M CA 2.093 57.516 55.300 0.205 0.000 1.110 304 M CB -0.422 32.412 32.600 0.390 0.000 1.374 304 M HN 0.374 nan 8.290 nan 0.000 0.411 305 M N 0.430 119.763 119.600 -0.445 0.000 2.077 305 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 305 M C 1.924 178.061 176.300 -0.272 0.000 1.070 305 M CA 1.570 56.280 55.300 -0.984 0.000 1.125 305 M CB -0.015 32.057 32.600 -0.880 0.000 1.339 305 M HN 0.155 nan 8.290 nan 0.000 0.409 306 L N 1.529 122.716 121.223 -0.060 0.000 1.963 306 L HA -0.310 4.029 4.340 -0.001 0.000 0.220 306 L C 2.186 179.072 176.870 0.027 0.000 1.076 306 L CA 1.938 56.786 54.840 0.013 0.000 0.772 306 L CB -1.926 40.161 42.059 0.047 0.000 0.892 306 L HN 0.404 nan 8.230 nan 0.000 0.435 307 N N -1.265 117.472 118.700 0.061 0.000 2.247 307 N HA -0.258 4.481 4.740 -0.001 0.000 0.189 307 N C 1.881 177.472 175.510 0.135 0.000 1.009 307 N CA 1.274 54.377 53.050 0.089 0.000 0.872 307 N CB -0.413 38.141 38.487 0.111 0.000 0.980 307 N HN 0.592 nan 8.380 nan 0.000 0.436 308 H N -0.260 118.848 119.070 0.064 0.000 2.502 308 H HA 0.142 4.698 4.556 -0.001 0.000 0.283 308 H C 1.539 176.915 175.328 0.079 0.000 1.015 308 H CA 0.532 56.659 56.048 0.132 0.000 1.298 308 H CB 0.316 30.238 29.762 0.267 0.000 1.411 308 H HN 0.183 nan 8.280 nan 0.000 0.556 309 M N -1.097 118.471 119.600 -0.053 0.000 2.510 309 M HA 0.114 4.594 4.480 -0.001 0.000 0.256 309 M C 1.542 177.804 176.300 -0.062 0.000 1.132 309 M CA 0.863 56.103 55.300 -0.100 0.000 1.105 309 M CB 1.134 33.703 32.600 -0.052 0.000 1.375 309 M HN 0.482 nan 8.290 nan 0.000 0.477 310 G N 0.639 109.424 108.800 -0.025 0.000 2.218 310 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.216 310 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.216 310 G C 0.294 175.200 174.900 0.010 0.000 0.994 310 G CA -0.499 44.595 45.100 -0.010 0.000 0.637 310 G HN 0.353 nan 8.290 nan 0.000 0.505 311 L N 2.913 124.148 121.223 0.019 0.000 2.697 311 L HA 0.181 4.520 4.340 -0.001 0.000 0.239 311 L C 2.081 178.991 176.870 0.066 0.000 1.430 311 L CA 0.436 55.317 54.840 0.069 0.000 1.193 311 L CB -0.844 41.246 42.059 0.051 0.000 1.516 311 L HN 0.177 nan 8.230 nan 0.000 0.439 312 T N -1.280 113.292 114.554 0.029 0.000 2.759 312 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 312 T C 1.766 176.458 174.700 -0.014 0.000 1.042 312 T CA 1.404 63.511 62.100 0.011 0.000 1.140 312 T CB -0.112 68.756 68.868 -0.001 0.000 0.864 312 T HN 0.498 nan 8.240 nan 0.000 0.455 313 N N 1.008 119.674 118.700 -0.057 0.000 2.084 313 N HA -0.103 4.636 4.740 -0.001 0.000 0.190 313 N C 1.776 177.172 175.510 -0.191 0.000 1.030 313 N CA 1.163 54.123 53.050 -0.150 0.000 0.849 313 N CB -0.492 37.849 38.487 -0.243 0.000 1.012 313 N HN 0.557 nan 8.380 nan 0.000 0.423 314 H N 0.753 119.778 119.070 -0.076 0.000 2.389 314 H HA 0.105 4.660 4.556 -0.001 0.000 0.299 314 H C 1.977 177.246 175.328 -0.099 0.000 1.081 314 H CA 1.090 57.067 56.048 -0.117 0.000 1.345 314 H CB -0.084 29.566 29.762 -0.187 0.000 1.393 314 H HN 0.210 nan 8.280 nan 0.000 0.520 315 A N 1.662 124.514 122.820 0.053 0.000 1.851 315 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 315 A C 2.107 179.715 177.584 0.041 0.000 1.195 315 A CA 1.992 54.057 52.037 0.048 0.000 0.622 315 A CB -0.388 18.643 19.000 0.053 0.000 0.831 315 A HN 0.309 nan 8.150 nan 0.000 0.444 316 D N -0.931 119.480 120.400 0.018 0.000 2.144 316 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 316 D C 2.061 178.366 176.300 0.008 0.000 0.984 316 D CA 1.468 55.476 54.000 0.014 0.000 0.834 316 D CB -0.439 40.359 40.800 -0.003 0.000 0.955 316 D HN 0.700 nan 8.370 nan 0.000 0.465 317 Q N 0.517 120.308 119.800 -0.015 0.000 2.014 317 Q HA -0.153 4.187 4.340 -0.001 0.000 0.207 317 Q C 2.192 178.202 176.000 0.016 0.000 0.993 317 Q CA 1.277 57.070 55.803 -0.016 0.000 0.850 317 Q CB -0.097 28.613 28.738 -0.048 0.000 0.916 317 Q HN 0.301 nan 8.270 nan 0.000 0.417 318 I N 0.273 120.862 120.570 0.033 0.000 3.444 318 I HA -0.139 4.031 4.170 -0.001 0.000 0.287 318 I C 2.256 178.430 176.117 0.095 0.000 1.302 318 I CA 0.540 61.883 61.300 0.071 0.000 1.368 318 I CB -0.198 37.857 38.000 0.093 0.000 1.048 318 I HN 0.401 nan 8.210 nan 0.000 0.487 319 Q N 0.996 120.841 119.800 0.076 0.000 2.619 319 Q HA -0.075 4.265 4.340 -0.001 0.000 0.230 319 Q C 1.855 177.893 176.000 0.064 0.000 0.871 319 Q CA 0.247 56.101 55.803 0.084 0.000 0.934 319 Q CB 0.031 28.821 28.738 0.087 0.000 1.183 319 Q HN 0.281 nan 8.270 nan 0.000 0.631 320 N N 1.201 119.929 118.700 0.046 0.000 2.000 320 N HA -0.156 4.584 4.740 -0.001 0.000 0.198 320 N C 1.245 176.773 175.510 0.030 0.000 1.057 320 N CA 2.333 55.404 53.050 0.035 0.000 0.858 320 N CB -0.502 37.997 38.487 0.021 0.000 1.057 320 N HN 0.364 nan 8.380 nan 0.000 0.423 321 A N 0.486 123.318 122.820 0.020 0.000 3.534 321 A HA 0.398 4.717 4.320 -0.001 0.000 0.160 321 A C 1.408 179.000 177.584 0.014 0.000 1.460 321 A CA 1.562 53.606 52.037 0.011 0.000 0.851 321 A CB -1.399 17.602 19.000 0.001 0.000 1.068 321 A HN 1.119 nan 8.150 nan 0.000 0.487 322 V N -2.188 117.728 119.914 0.003 0.000 0.757 322 V HA -0.421 3.699 4.120 -0.001 0.000 0.093 322 V C 1.465 177.551 176.094 -0.015 0.000 0.851 322 V CA 2.663 64.962 62.300 -0.001 0.000 3.053 322 V CB -2.112 29.737 31.823 0.043 0.000 0.311 322 V HN 1.610 nan 8.190 nan 0.000 0.092 323 L N -1.906 119.327 121.223 0.017 0.000 2.089 323 L HA -0.126 4.214 4.340 -0.001 0.000 0.213 323 L C 2.538 179.462 176.870 0.089 0.000 1.079 323 L CA 2.568 57.443 54.840 0.058 0.000 0.758 323 L CB -1.416 40.786 42.059 0.238 0.000 0.891 323 L HN 0.763 nan 8.230 nan 0.000 0.433 324 S N -0.549 115.201 115.700 0.085 0.000 2.353 324 S HA -0.229 4.240 4.470 -0.001 0.000 0.222 324 S C 2.096 176.732 174.600 0.060 0.000 1.035 324 S CA 2.145 60.396 58.200 0.084 0.000 1.025 324 S CB -0.456 62.792 63.200 0.079 0.000 0.902 324 S HN 0.656 nan 8.310 nan 0.000 0.440 325 T N 1.540 116.112 114.554 0.030 0.000 2.942 325 T HA 0.031 4.380 4.350 -0.001 0.000 0.265 325 T C 1.781 176.471 174.700 -0.015 0.000 1.062 325 T CA 1.017 63.125 62.100 0.014 0.000 1.139 325 T CB -0.365 68.507 68.868 0.006 0.000 0.883 325 T HN 0.450 nan 8.240 nan 0.000 0.468 326 I N 0.692 121.226 120.570 -0.061 0.000 2.830 326 I HA 0.295 4.464 4.170 -0.001 0.000 0.263 326 I C 2.076 178.137 176.117 -0.093 0.000 1.230 326 I CA 1.224 62.443 61.300 -0.134 0.000 1.480 326 I CB -0.508 37.307 38.000 -0.309 0.000 1.095 326 I HN 0.113 nan 8.210 nan 0.000 0.455 327 A N 0.055 122.871 122.820 -0.007 0.000 2.255 327 A HA 0.165 4.484 4.320 -0.001 0.000 0.206 327 A C 1.412 178.996 177.584 -0.000 0.000 1.193 327 A CA 0.504 52.557 52.037 0.027 0.000 0.794 327 A CB -0.714 18.322 19.000 0.059 0.000 0.794 327 A HN 0.431 nan 8.150 nan 0.000 0.481 328 S N 0.147 115.854 115.700 0.013 0.000 2.438 328 S HA 0.541 5.010 4.470 -0.001 0.000 0.316 328 S C -0.006 174.601 174.600 0.012 0.000 1.084 328 S CA 0.399 58.617 58.200 0.031 0.000 1.107 328 S CB 0.208 63.433 63.200 0.043 0.000 0.981 328 S HN 1.707 nan 8.310 nan 0.000 0.466 329 G N 6.693 115.506 108.800 0.021 0.000 3.353 329 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.682 329 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.682 329 G C -2.444 172.461 174.900 0.008 0.000 1.192 329 G CA -0.840 44.268 45.100 0.014 0.000 1.111 329 G HN 0.523 nan 8.290 nan 0.000 0.493 330 P HA -0.101 nan 4.420 nan 0.000 0.218 330 P C 1.809 179.116 177.300 0.013 0.000 1.146 330 P CA 1.568 64.678 63.100 0.017 0.000 0.813 330 P CB 0.277 31.996 31.700 0.032 0.000 0.778 331 E N -1.256 118.952 120.200 0.013 0.000 2.478 331 E HA -0.080 4.269 4.350 -0.001 0.000 0.198 331 E C 0.620 177.232 176.600 0.021 0.000 1.046 331 E CA 0.754 57.162 56.400 0.014 0.000 0.870 331 E CB -0.541 29.164 29.700 0.009 0.000 0.818 331 E HN 0.284 nan 8.360 nan 0.000 0.527 332 N N 0.735 119.448 118.700 0.022 0.000 2.835 332 N HA 0.173 4.912 4.740 -0.001 0.000 0.293 332 N C 0.532 176.105 175.510 0.105 0.000 1.345 332 N CA -0.231 52.856 53.050 0.061 0.000 0.760 332 N CB 0.108 38.594 38.487 -0.001 0.000 1.130 332 N HN -0.061 nan 8.380 nan 0.000 0.441 333 R N -0.883 119.723 120.500 0.176 0.000 3.860 333 R HA -0.165 4.174 4.340 -0.001 0.000 0.460 333 R C -0.443 175.875 176.300 0.030 0.000 0.241 333 R CA 1.168 57.308 56.100 0.067 0.000 1.452 333 R CB -2.152 28.082 30.300 -0.109 0.000 1.021 333 R HN 0.697 nan 8.270 nan 0.000 0.555 334 T N -2.358 112.147 114.554 -0.082 0.000 2.693 334 T HA 0.408 4.758 4.350 -0.001 0.000 0.304 334 T C 1.061 175.718 174.700 -0.070 0.000 1.471 334 T CA -0.232 61.813 62.100 -0.091 0.000 0.993 334 T CB 1.380 70.137 68.868 -0.185 0.000 1.554 334 T HN 0.669 nan 8.240 nan 0.000 0.496 335 G N 0.963 109.728 108.800 -0.059 0.000 2.475 335 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 335 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 335 G C 1.137 176.019 174.900 -0.031 0.000 1.125 335 G CA 1.528 46.606 45.100 -0.037 0.000 0.755 335 G HN 0.919 nan 8.290 nan 0.000 0.565 336 D N 0.846 121.215 120.400 -0.051 0.000 2.117 336 D HA -0.101 4.539 4.640 -0.001 0.000 0.198 336 D C 1.907 178.215 176.300 0.013 0.000 0.982 336 D CA 0.546 54.528 54.000 -0.030 0.000 0.828 336 D CB -0.480 40.284 40.800 -0.060 0.000 0.967 336 D HN 0.395 nan 8.370 nan 0.000 0.464 337 L N 0.658 121.866 121.223 -0.024 0.000 2.805 337 L HA 0.384 4.724 4.340 -0.001 0.000 0.237 337 L C 0.712 177.605 176.870 0.038 0.000 1.252 337 L CA -0.323 54.518 54.840 0.001 0.000 1.064 337 L CB -0.278 41.587 42.059 -0.324 0.000 1.361 337 L HN 0.014 nan 8.230 nan 0.000 0.474 338 A N 0.371 123.225 122.820 0.056 0.000 2.560 338 A HA -0.103 4.217 4.320 -0.001 0.000 0.299 338 A C 0.850 178.450 177.584 0.026 0.000 1.484 338 A CA 0.736 52.807 52.037 0.055 0.000 0.749 338 A CB -1.923 17.137 19.000 0.100 0.000 1.072 338 A HN 0.604 nan 8.150 nan 0.000 0.426 339 G N -1.736 107.059 108.800 -0.008 0.000 2.887 339 G HA2 0.725 4.684 3.960 -0.001 0.000 0.277 339 G HA3 0.725 4.684 3.960 -0.001 0.000 0.277 339 G C 0.747 175.648 174.900 0.000 0.000 1.346 339 G CA 0.651 45.744 45.100 -0.012 0.000 1.058 339 G HN 1.304 nan 8.290 nan 0.000 0.535 340 T N -3.570 110.990 114.554 0.009 0.000 2.969 340 T HA 0.539 4.888 4.350 -0.001 0.000 0.258 340 T C 1.185 175.897 174.700 0.020 0.000 0.962 340 T CA 0.911 63.019 62.100 0.012 0.000 0.903 340 T CB 0.028 68.904 68.868 0.014 0.000 1.177 340 T HN 0.954 nan 8.240 nan 0.000 0.511 341 A N 1.463 124.306 122.820 0.038 0.000 2.387 341 A HA 0.591 4.910 4.320 -0.001 0.000 0.251 341 A C 0.498 178.111 177.584 0.048 0.000 1.113 341 A CA 0.025 52.100 52.037 0.064 0.000 0.794 341 A CB -0.015 19.066 19.000 0.134 0.000 1.069 341 A HN 0.337 nan 8.150 nan 0.000 0.506 342 T N -1.804 112.787 114.554 0.062 0.000 2.940 342 T HA 0.408 4.757 4.350 -0.001 0.000 0.288 342 T C 1.458 176.195 174.700 0.063 0.000 1.045 342 T CA 0.400 62.522 62.100 0.037 0.000 1.018 342 T CB 1.508 70.393 68.868 0.027 0.000 1.151 342 T HN 0.830 nan 8.240 nan 0.000 0.529 343 T N 0.839 115.404 114.554 0.018 0.000 2.833 343 T HA -0.066 4.284 4.350 -0.001 0.000 0.269 343 T C 1.894 176.647 174.700 0.088 0.000 1.054 343 T CA 2.302 64.416 62.100 0.022 0.000 1.135 343 T CB -0.419 68.430 68.868 -0.032 0.000 0.869 343 T HN 0.473 nan 8.240 nan 0.000 0.466 344 S N 1.212 116.950 115.700 0.064 0.000 2.345 344 S HA -0.080 4.390 4.470 -0.001 0.000 0.219 344 S C 2.438 177.088 174.600 0.083 0.000 1.031 344 S CA 1.493 59.732 58.200 0.065 0.000 0.984 344 S CB -0.598 62.624 63.200 0.037 0.000 0.874 344 S HN 0.833 nan 8.310 nan 0.000 0.451 345 S N 1.176 116.925 115.700 0.081 0.000 2.419 345 S HA -0.089 4.380 4.470 -0.001 0.000 0.233 345 S C 1.640 176.292 174.600 0.087 0.000 1.016 345 S CA 0.768 59.009 58.200 0.067 0.000 0.974 345 S CB -0.670 62.563 63.200 0.054 0.000 0.786 345 S HN 0.453 nan 8.310 nan 0.000 0.492 346 F N 3.472 123.418 119.950 -0.007 0.000 2.113 346 F HA -0.079 4.447 4.527 -0.001 0.000 0.297 346 F C 2.857 178.662 175.800 0.007 0.000 1.103 346 F CA 2.077 60.073 58.000 -0.006 0.000 1.248 346 F CB -0.927 38.064 39.000 -0.014 0.000 0.999 346 F HN 0.422 nan 8.300 nan 0.000 0.475 347 T N -1.020 113.678 114.554 0.240 0.000 2.665 347 T HA -0.296 4.054 4.350 -0.001 0.000 0.268 347 T C 1.650 176.373 174.700 0.039 0.000 1.035 347 T CA 1.735 63.931 62.100 0.158 0.000 1.151 347 T CB -0.928 68.024 68.868 0.140 0.000 0.862 347 T HN 0.668 nan 8.240 nan 0.000 0.438 348 E N 1.600 121.811 120.200 0.018 0.000 2.230 348 E HA 0.234 4.583 4.350 -0.001 0.000 0.192 348 E C 2.466 179.035 176.600 -0.051 0.000 0.987 348 E CA 0.619 57.016 56.400 -0.004 0.000 0.841 348 E CB -0.473 29.233 29.700 0.009 0.000 0.783 348 E HN 0.641 nan 8.360 nan 0.000 0.481 349 A N 1.669 124.428 122.820 -0.101 0.000 2.019 349 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 349 A C 2.413 179.877 177.584 -0.200 0.000 1.164 349 A CA 1.173 53.116 52.037 -0.156 0.000 0.644 349 A CB -0.547 18.324 19.000 -0.215 0.000 0.805 349 A HN 0.183 nan 8.150 nan 0.000 0.449 350 V N 0.118 119.890 119.914 -0.236 0.000 2.407 350 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 350 V C 2.313 178.368 176.094 -0.064 0.000 1.041 350 V CA 1.649 63.842 62.300 -0.178 0.000 1.040 350 V CB -0.534 31.192 31.823 -0.162 0.000 0.671 350 V HN 0.593 nan 8.190 nan 0.000 0.455 351 I N -0.452 120.100 120.570 -0.029 0.000 2.423 351 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 351 I C 2.529 178.640 176.117 -0.011 0.000 1.151 351 I CA 0.997 62.298 61.300 0.003 0.000 1.421 351 I CB -0.535 37.478 38.000 0.022 0.000 1.079 351 I HN 0.238 nan 8.210 nan 0.000 0.431 352 K N 1.693 122.075 120.400 -0.031 0.000 1.987 352 K HA -0.142 4.177 4.320 -0.001 0.000 0.216 352 K C 1.767 178.351 176.600 -0.026 0.000 1.051 352 K CA 1.466 57.736 56.287 -0.029 0.000 0.942 352 K CB -0.573 31.902 32.500 -0.043 0.000 0.722 352 K HN 0.385 nan 8.250 nan 0.000 0.444 353 R N 1.780 122.258 120.500 -0.035 0.000 2.423 353 R HA 0.092 4.432 4.340 -0.001 0.000 0.248 353 R C 0.982 177.272 176.300 -0.016 0.000 1.019 353 R CA -0.223 55.861 56.100 -0.026 0.000 1.119 353 R CB -1.185 29.096 30.300 -0.033 0.000 1.176 353 R HN 0.049 nan 8.270 nan 0.000 0.526 354 L N 0.000 121.217 121.223 -0.010 0.000 2.949 354 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 354 L CA 0.000 54.842 54.840 0.003 0.000 0.813 354 L CB 0.000 42.068 42.059 0.015 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502