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 1rtw_1_C DATA FIRST_RESID 2 DATA SEQUENCE FSEELIKENE NIWRRFLPHK FLIEXAENTI KKENFEKWLV NDYYFVKNAL DATA SEQUENCE RFXALLXAKA PDDLLPFFAE SIYYISKELE XFEKKAQELG ISLNGEIDWR DATA SEQUENCE AKSYVNYLLS VASLGSFLEG FTALYCEEKA YYEAWKWVRE NLKERSPYQE DATA SEQUENCE FINHWSSQEF GEYVKRIEKI LNSLAEKHGE FEKERAREVF KEVSKFELIF DATA SEQUENCE WDIAYGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.706 175.800 -0.156 0.000 0.967 2 F CA 0.000 57.936 58.000 -0.106 0.000 1.383 2 F CB 0.000 38.943 39.000 -0.095 0.000 1.145 3 S N 0.704 116.305 115.700 -0.165 0.000 2.383 3 S HA -0.182 4.287 4.470 -0.001 0.000 0.229 3 S C 1.534 176.004 174.600 -0.216 0.000 1.030 3 S CA 1.692 59.728 58.200 -0.274 0.000 1.002 3 S CB -0.673 62.357 63.200 -0.284 0.000 0.829 3 S HN 0.632 nan 8.310 nan 0.000 0.467 4 E N 1.410 121.523 120.200 -0.145 0.000 2.107 4 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 4 E C 2.180 178.667 176.600 -0.190 0.000 0.982 4 E CA 1.123 57.447 56.400 -0.127 0.000 0.809 4 E CB -0.202 29.462 29.700 -0.060 0.000 0.756 4 E HN 0.724 nan 8.360 nan 0.000 0.459 5 E N 1.119 121.194 120.200 -0.207 0.000 2.072 5 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 5 E C 2.248 178.636 176.600 -0.353 0.000 0.985 5 E CA 0.702 56.976 56.400 -0.209 0.000 0.801 5 E CB -0.090 29.535 29.700 -0.125 0.000 0.750 5 E HN 0.201 nan 8.360 nan 0.000 0.452 6 L N 0.834 121.689 121.223 -0.613 0.000 2.012 6 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 6 L C 2.435 178.870 176.870 -0.726 0.000 1.073 6 L CA 0.700 54.984 54.840 -0.927 0.000 0.748 6 L CB -0.436 40.645 42.059 -1.628 0.000 0.891 6 L HN 0.211 nan 8.230 nan 0.000 0.431 7 I N 0.191 120.419 120.570 -0.571 0.000 2.179 7 I HA -0.298 3.871 4.170 -0.001 0.000 0.242 7 I C 2.576 178.492 176.117 -0.336 0.000 1.088 7 I CA 1.520 62.532 61.300 -0.480 0.000 1.357 7 I CB -1.012 36.767 38.000 -0.369 0.000 1.051 7 I HN 0.328 nan 8.210 nan 0.000 0.409 8 K N 1.014 121.271 120.400 -0.238 0.000 2.032 8 K HA -0.257 4.062 4.320 -0.001 0.000 0.209 8 K C 2.100 178.629 176.600 -0.118 0.000 1.048 8 K CA 1.975 58.172 56.287 -0.151 0.000 0.927 8 K CB -0.167 32.264 32.500 -0.114 0.000 0.712 8 K HN 0.304 nan 8.250 nan 0.000 0.441 9 E N -0.163 119.964 120.200 -0.122 0.000 2.268 9 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 9 E C 0.459 177.052 176.600 -0.013 0.000 0.995 9 E CA 0.821 57.184 56.400 -0.062 0.000 0.836 9 E CB 0.162 29.822 29.700 -0.065 0.000 0.763 9 E HN 0.341 nan 8.360 nan 0.000 0.491 10 N N 0.618 119.307 118.700 -0.018 0.000 2.282 10 N HA 0.009 4.749 4.740 -0.001 0.000 0.240 10 N C 0.489 176.027 175.510 0.047 0.000 1.182 10 N CA -0.033 53.069 53.050 0.088 0.000 0.874 10 N CB 0.638 39.292 38.487 0.278 0.000 1.126 10 N HN 0.243 nan 8.380 nan 0.000 0.516 11 E N 1.301 121.474 120.200 -0.044 0.000 2.097 11 E HA -0.122 4.227 4.350 -0.001 0.000 0.196 11 E C 1.407 178.017 176.600 0.017 0.000 1.000 11 E CA 1.000 57.372 56.400 -0.046 0.000 0.804 11 E CB 0.173 29.837 29.700 -0.060 0.000 0.740 11 E HN 0.290 nan 8.360 nan 0.000 0.454 12 N N 0.107 118.822 118.700 0.025 0.000 2.309 12 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 12 N C 1.888 177.424 175.510 0.044 0.000 1.018 12 N CA 0.758 53.820 53.050 0.019 0.000 0.876 12 N CB 0.054 38.548 38.487 0.012 0.000 0.972 12 N HN 0.229 nan 8.380 nan 0.000 0.434 13 I N -0.602 120.039 120.570 0.119 0.000 2.233 13 I HA -0.187 3.982 4.170 -0.001 0.000 0.243 13 I C 1.803 177.997 176.117 0.128 0.000 1.093 13 I CA 0.794 62.192 61.300 0.164 0.000 1.380 13 I CB -0.202 37.946 38.000 0.246 0.000 1.067 13 I HN 0.133 nan 8.210 nan 0.000 0.413 14 W N 1.048 122.215 121.300 -0.222 0.000 2.388 14 W HA -0.099 4.560 4.660 -0.002 0.000 0.294 14 W C 2.678 178.711 176.519 -0.811 0.000 1.212 14 W CA 0.828 57.729 57.345 -0.741 0.000 1.271 14 W CB -0.632 28.557 29.460 -0.451 0.000 1.126 14 W HN 0.032 nan 8.180 nan 0.000 0.535 15 R N 0.473 120.863 120.500 -0.183 0.000 2.159 15 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 15 R C 2.069 178.220 176.300 -0.249 0.000 1.131 15 R CA 1.387 57.368 56.100 -0.199 0.000 0.982 15 R CB -0.170 30.069 30.300 -0.102 0.000 0.868 15 R HN -0.036 nan 8.270 nan 0.000 0.453 16 R N -0.436 119.942 120.500 -0.203 0.000 2.148 16 R HA -0.097 4.242 4.340 -0.001 0.000 0.223 16 R C 1.175 177.431 176.300 -0.074 0.000 1.088 16 R CA 1.346 57.382 56.100 -0.106 0.000 0.985 16 R CB -0.004 30.306 30.300 0.017 0.000 0.880 16 R HN 0.377 nan 8.270 nan 0.000 0.451 17 F N -3.029 116.830 119.950 -0.151 0.000 2.654 17 F HA 0.420 4.947 4.527 0.000 0.000 0.303 17 F C -0.306 175.209 175.800 -0.474 0.000 1.099 17 F CA -0.781 57.041 58.000 -0.297 0.000 1.270 17 F CB 0.554 39.412 39.000 -0.236 0.000 1.024 17 F HN -0.255 nan 8.300 nan 0.000 0.548 18 L N 4.934 125.834 121.223 -0.539 0.000 2.581 18 L HA 0.518 4.857 4.340 -0.001 0.000 0.241 18 L C -2.587 173.846 176.870 -0.727 0.000 1.265 18 L CA -2.502 51.981 54.840 -0.595 0.000 0.954 18 L CB 0.235 42.071 42.059 -0.373 0.000 1.269 18 L HN 0.014 nan 8.230 nan 0.000 0.475 19 P HA 0.314 nan 4.420 nan 0.000 0.289 19 P C -0.861 176.019 177.300 -0.700 0.000 1.293 19 P CA -0.426 61.925 63.100 -1.248 0.000 0.897 19 P CB 2.037 32.378 31.700 -2.264 0.000 1.166 20 H N 1.477 120.124 119.070 -0.705 0.000 2.495 20 H HA 0.150 4.705 4.556 -0.001 0.000 0.350 20 H C 1.208 176.304 175.328 -0.386 0.000 1.202 20 H CA -0.260 55.508 56.048 -0.468 0.000 1.322 20 H CB 1.800 31.239 29.762 -0.538 0.000 1.544 20 H HN 0.474 nan 8.280 nan 0.000 0.565 21 K N 2.564 122.522 120.400 -0.737 0.000 2.059 21 K HA -0.241 4.078 4.320 -0.001 0.000 0.212 21 K C 1.848 178.453 176.600 0.009 0.000 1.050 21 K CA 1.868 57.930 56.287 -0.375 0.000 0.927 21 K CB -0.339 31.846 32.500 -0.525 0.000 0.714 21 K HN 0.549 nan 8.250 nan 0.000 0.447 22 F N 1.603 121.710 119.950 0.262 0.000 2.161 22 F HA -0.180 4.346 4.527 -0.002 0.000 0.300 22 F C 1.723 177.440 175.800 -0.138 0.000 1.089 22 F CA 1.355 59.473 58.000 0.198 0.000 1.282 22 F CB 0.046 39.191 39.000 0.240 0.000 1.010 22 F HN 0.012 nan 8.300 nan 0.000 0.485 23 L N -0.489 120.606 121.223 -0.213 0.000 2.131 23 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 23 L C 2.359 179.170 176.870 -0.099 0.000 1.087 23 L CA 0.893 55.523 54.840 -0.348 0.000 0.767 23 L CB -0.648 41.052 42.059 -0.599 0.000 0.917 23 L HN 0.159 nan 8.230 nan 0.000 0.441 24 I N -0.273 120.213 120.570 -0.140 0.000 2.226 24 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 24 I C 1.362 177.483 176.117 0.007 0.000 1.100 24 I CA 0.856 62.168 61.300 0.021 0.000 1.374 24 I CB -0.166 37.789 38.000 -0.074 0.000 1.057 24 I HN 0.284 nan 8.210 nan 0.000 0.413 28 E N 0.584 120.789 120.200 0.009 0.000 2.479 28 E HA 0.133 4.483 4.350 -0.001 0.000 0.193 28 E C -0.188 176.409 176.600 -0.006 0.000 1.049 28 E CA 0.153 56.552 56.400 -0.002 0.000 0.870 28 E CB -0.140 29.563 29.700 0.004 0.000 0.944 28 E HN 0.596 nan 8.360 nan 0.000 0.492 29 N N 0.110 118.809 118.700 -0.002 0.000 2.725 29 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 29 N C 0.393 175.905 175.510 0.004 0.000 1.103 29 N CA 1.143 54.193 53.050 0.000 0.000 0.707 29 N CB -1.175 37.301 38.487 -0.019 0.000 1.043 29 N HN 0.282 nan 8.380 nan 0.000 0.553 30 T N -3.571 110.986 114.554 0.005 0.000 3.069 30 T HA 0.233 4.582 4.350 -0.001 0.000 0.252 30 T C 0.686 175.404 174.700 0.031 0.000 1.053 30 T CA -0.380 61.729 62.100 0.014 0.000 0.964 30 T CB 0.466 69.339 68.868 0.009 0.000 1.005 30 T HN 0.179 nan 8.240 nan 0.000 0.532 31 I N 3.145 123.731 120.570 0.026 0.000 2.598 31 I HA 0.129 4.298 4.170 -0.001 0.000 0.284 31 I C 0.321 176.495 176.117 0.095 0.000 1.140 31 I CA 0.075 61.395 61.300 0.032 0.000 1.420 31 I CB 0.491 38.461 38.000 -0.050 0.000 1.387 31 I HN 0.274 nan 8.210 nan 0.000 0.553 32 K N 7.017 127.484 120.400 0.112 0.000 2.249 32 K HA 0.077 4.396 4.320 -0.001 0.000 0.280 32 K C 0.954 177.651 176.600 0.161 0.000 1.033 32 K CA -0.517 55.843 56.287 0.122 0.000 0.946 32 K CB 1.423 33.993 32.500 0.118 0.000 1.005 32 K HN 0.445 nan 8.250 nan 0.000 0.469 33 K N 2.243 122.743 120.400 0.165 0.000 2.173 33 K HA -0.265 4.054 4.320 -0.001 0.000 0.207 33 K C 0.856 177.585 176.600 0.215 0.000 1.046 33 K CA 1.879 58.294 56.287 0.213 0.000 0.929 33 K CB 0.225 32.818 32.500 0.156 0.000 0.720 33 K HN 0.455 nan 8.250 nan 0.000 0.453 34 E N 0.472 120.762 120.200 0.150 0.000 2.077 34 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 34 E C 1.572 178.235 176.600 0.104 0.000 0.989 34 E CA 1.742 58.212 56.400 0.117 0.000 0.800 34 E CB -0.216 29.538 29.700 0.090 0.000 0.746 34 E HN 0.496 nan 8.360 nan 0.000 0.452 35 N N -0.678 118.084 118.700 0.103 0.000 2.216 35 N HA -0.069 4.670 4.740 -0.001 0.000 0.183 35 N C 1.492 177.105 175.510 0.172 0.000 1.017 35 N CA 0.530 53.600 53.050 0.033 0.000 0.861 35 N CB -0.164 38.281 38.487 -0.070 0.000 0.986 35 N HN 0.063 nan 8.380 nan 0.000 0.428 36 F N 2.344 122.355 119.950 0.102 0.000 2.113 36 F HA -0.113 4.413 4.527 -0.002 0.000 0.297 36 F C 2.415 178.331 175.800 0.193 0.000 1.103 36 F CA 1.297 59.377 58.000 0.134 0.000 1.248 36 F CB -0.192 38.698 39.000 -0.183 0.000 0.999 36 F HN 0.009 nan 8.300 nan 0.000 0.475 37 E N 0.509 120.835 120.200 0.209 0.000 2.070 37 E HA -0.339 4.010 4.350 -0.001 0.000 0.197 37 E C 2.328 178.908 176.600 -0.034 0.000 1.004 37 E CA 1.888 58.348 56.400 0.099 0.000 0.805 37 E CB -0.313 29.474 29.700 0.144 0.000 0.744 37 E HN 0.469 nan 8.360 nan 0.000 0.451 38 K N -0.368 120.019 120.400 -0.022 0.000 2.057 38 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 38 K C 1.933 178.445 176.600 -0.147 0.000 1.049 38 K CA 1.578 57.814 56.287 -0.085 0.000 0.931 38 K CB -0.412 32.034 32.500 -0.089 0.000 0.714 38 K HN 0.329 nan 8.250 nan 0.000 0.440 39 W N 1.262 122.389 121.300 -0.288 0.000 2.358 39 W HA -0.216 4.444 4.660 -0.001 0.000 0.303 39 W C 1.620 178.002 176.519 -0.228 0.000 1.208 39 W CA 1.216 58.360 57.345 -0.335 0.000 1.274 39 W CB -0.410 28.774 29.460 -0.460 0.000 1.138 39 W HN 0.143 nan 8.180 nan 0.000 0.515 40 L N 0.415 121.330 121.223 -0.514 0.000 1.989 40 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 40 L C 2.409 179.143 176.870 -0.227 0.000 1.071 40 L CA 2.317 56.825 54.840 -0.554 0.000 0.749 40 L CB -1.276 40.539 42.059 -0.407 0.000 0.890 40 L HN -0.031 nan 8.230 nan 0.000 0.431 41 V N 0.270 120.091 119.914 -0.155 0.000 2.287 41 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 41 V C 2.353 178.412 176.094 -0.059 0.000 1.053 41 V CA 2.220 64.488 62.300 -0.054 0.000 1.027 41 V CB -0.876 30.911 31.823 -0.061 0.000 0.646 41 V HN 0.549 nan 8.190 nan 0.000 0.447 42 N N -0.160 118.434 118.700 -0.176 0.000 2.216 42 N HA -0.172 4.568 4.740 -0.001 0.000 0.183 42 N C 1.638 177.160 175.510 0.019 0.000 1.017 42 N CA 1.684 54.650 53.050 -0.139 0.000 0.861 42 N CB -0.175 38.105 38.487 -0.345 0.000 0.986 42 N HN 0.522 nan 8.380 nan 0.000 0.428 43 D N -0.092 120.166 120.400 -0.237 0.000 2.183 43 D HA -0.130 4.509 4.640 -0.001 0.000 0.203 43 D C 1.812 177.887 176.300 -0.376 0.000 0.969 43 D CA 0.432 54.240 54.000 -0.319 0.000 0.842 43 D CB 0.017 40.330 40.800 -0.812 0.000 0.957 43 D HN 0.193 nan 8.370 nan 0.000 0.484 44 Y N -0.179 119.788 120.300 -0.555 0.000 2.181 44 Y HA -0.256 4.293 4.550 -0.002 0.000 0.288 44 Y C 1.888 177.555 175.900 -0.388 0.000 1.146 44 Y CA 1.597 59.251 58.100 -0.744 0.000 1.164 44 Y CB -0.857 37.401 38.460 -0.336 0.000 0.982 44 Y HN 0.149 nan 8.280 nan 0.000 0.515 45 Y N -0.639 119.464 120.300 -0.328 0.000 2.145 45 Y HA -0.312 4.237 4.550 -0.002 0.000 0.286 45 Y C 2.333 178.017 175.900 -0.361 0.000 1.145 45 Y CA 2.048 59.947 58.100 -0.336 0.000 1.148 45 Y CB -0.909 37.452 38.460 -0.165 0.000 0.981 45 Y HN 0.182 nan 8.280 nan 0.000 0.507 46 F N -0.090 119.635 119.950 -0.375 0.000 2.126 46 F HA -0.233 4.293 4.527 -0.001 0.000 0.299 46 F C 2.103 177.533 175.800 -0.617 0.000 1.096 46 F CA 1.827 59.492 58.000 -0.558 0.000 1.255 46 F CB -0.743 37.870 39.000 -0.646 0.000 0.997 46 F HN -0.072 nan 8.300 nan 0.000 0.479 47 V N 0.723 120.317 119.914 -0.534 0.000 2.332 47 V HA -0.336 3.783 4.120 -0.001 0.000 0.248 47 V C 2.396 178.147 176.094 -0.571 0.000 1.055 47 V CA 2.269 64.266 62.300 -0.505 0.000 1.038 47 V CB -0.711 30.842 31.823 -0.450 0.000 0.651 47 V HN 0.290 nan 8.190 nan 0.000 0.450 48 K N 0.117 120.118 120.400 -0.665 0.000 2.032 48 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 48 K C 2.003 178.277 176.600 -0.543 0.000 1.048 48 K CA 1.709 57.644 56.287 -0.588 0.000 0.927 48 K CB -0.307 31.802 32.500 -0.652 0.000 0.712 48 K HN 0.455 nan 8.250 nan 0.000 0.441 49 N N 0.488 118.763 118.700 -0.709 0.000 2.331 49 N HA -0.065 4.674 4.740 -0.001 0.000 0.180 49 N C 1.629 176.795 175.510 -0.574 0.000 1.019 49 N CA 0.858 53.525 53.050 -0.637 0.000 0.881 49 N CB 0.021 38.044 38.487 -0.774 0.000 0.972 49 N HN 0.166 nan 8.380 nan 0.000 0.435 50 A N 1.176 123.540 122.820 -0.761 0.000 2.015 50 A HA -0.020 4.299 4.320 -0.001 0.000 0.219 50 A C 2.314 179.784 177.584 -0.189 0.000 1.163 50 A CA 0.706 52.389 52.037 -0.589 0.000 0.646 50 A CB -0.481 18.069 19.000 -0.751 0.000 0.806 50 A HN 0.169 nan 8.150 nan 0.000 0.448 51 L N -1.214 119.869 121.223 -0.233 0.000 2.109 51 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 51 L C 2.843 179.654 176.870 -0.099 0.000 1.086 51 L CA 1.081 55.843 54.840 -0.129 0.000 0.760 51 L CB -0.398 41.565 42.059 -0.161 0.000 0.910 51 L HN 0.359 nan 8.230 nan 0.000 0.437 52 R N -0.647 119.767 120.500 -0.143 0.000 2.092 52 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 52 R C 1.147 177.419 176.300 -0.048 0.000 1.119 52 R CA 0.657 56.691 56.100 -0.109 0.000 0.970 52 R CB -0.403 29.808 30.300 -0.148 0.000 0.864 52 R HN 0.097 nan 8.270 nan 0.000 0.440 56 L N 1.124 122.251 121.223 -0.160 0.000 2.017 56 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 56 L C 1.286 178.042 176.870 -0.190 0.000 1.073 56 L CA 1.005 55.757 54.840 -0.147 0.000 0.745 56 L CB -0.509 41.487 42.059 -0.106 0.000 0.894 56 L HN 0.414 nan 8.230 nan 0.000 0.432 60 K N 0.623 120.948 120.400 -0.126 0.000 2.353 60 K HA 0.491 4.810 4.320 -0.001 0.000 0.195 60 K C 0.811 177.216 176.600 -0.325 0.000 1.031 60 K CA 0.553 56.773 56.287 -0.111 0.000 1.079 60 K CB 0.797 33.326 32.500 0.048 0.000 0.857 60 K HN 0.502 nan 8.250 nan 0.000 0.535 61 A N 2.865 125.452 122.820 -0.388 0.000 2.425 61 A HA 0.262 4.582 4.320 -0.001 0.000 0.242 61 A C -2.287 175.055 177.584 -0.402 0.000 1.077 61 A CA -0.940 50.724 52.037 -0.620 0.000 0.781 61 A CB -0.176 18.704 19.000 -0.200 0.000 1.020 61 A HN -0.048 nan 8.150 nan 0.000 0.494 62 P HA 0.115 nan 4.420 nan 0.000 0.272 62 P C 0.083 177.334 177.300 -0.082 0.000 1.223 62 P CA -0.312 62.660 63.100 -0.213 0.000 0.784 62 P CB 0.535 32.120 31.700 -0.191 0.000 0.923 63 D N 1.298 121.664 120.400 -0.057 0.000 2.133 63 D HA -0.203 4.436 4.640 -0.001 0.000 0.192 63 D C 1.208 177.523 176.300 0.025 0.000 1.001 63 D CA 1.680 55.672 54.000 -0.014 0.000 0.844 63 D CB -0.545 40.244 40.800 -0.019 0.000 0.944 63 D HN 0.566 nan 8.370 nan 0.000 0.447 64 D N 0.123 120.532 120.400 0.015 0.000 2.384 64 D HA -0.138 4.501 4.640 -0.001 0.000 0.222 64 D C 1.781 178.133 176.300 0.088 0.000 0.976 64 D CA 0.381 54.403 54.000 0.036 0.000 0.915 64 D CB -0.592 40.212 40.800 0.006 0.000 0.896 64 D HN 0.300 nan 8.370 nan 0.000 0.523 65 L N -0.446 120.861 121.223 0.140 0.000 2.640 65 L HA 0.223 4.562 4.340 -0.001 0.000 0.230 65 L C 2.163 179.320 176.870 0.479 0.000 1.123 65 L CA -0.159 54.865 54.840 0.308 0.000 0.900 65 L CB 0.091 42.383 42.059 0.389 0.000 1.146 65 L HN -0.021 nan 8.230 nan 0.000 0.484 66 L N 0.592 121.991 121.223 0.294 0.000 2.042 66 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 66 L C -0.173 176.854 176.870 0.261 0.000 1.076 66 L CA 1.611 56.610 54.840 0.264 0.000 0.749 66 L CB -1.631 40.502 42.059 0.124 0.000 0.893 66 L HN 0.252 nan 8.230 nan 0.000 0.432 67 P HA -0.206 nan 4.420 nan 0.000 0.216 67 P C 1.584 179.000 177.300 0.193 0.000 1.153 67 P CA 1.182 64.380 63.100 0.164 0.000 0.848 67 P CB -0.059 31.720 31.700 0.131 0.000 0.787 68 F N -0.562 119.458 119.950 0.117 0.000 2.095 68 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 68 F C 1.859 177.699 175.800 0.067 0.000 1.104 68 F CA 1.530 59.569 58.000 0.065 0.000 1.232 68 F CB -0.982 38.025 39.000 0.012 0.000 0.987 68 F HN -0.221 nan 8.300 nan 0.000 0.475 69 F N 0.663 120.608 119.950 -0.008 0.000 2.186 69 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 69 F C 2.611 178.361 175.800 -0.084 0.000 1.090 69 F CA 1.338 59.276 58.000 -0.103 0.000 1.307 69 F CB -1.241 37.836 39.000 0.129 0.000 1.019 69 F HN 0.102 nan 8.300 nan 0.000 0.489 70 A N -0.260 122.655 122.820 0.157 0.000 1.930 70 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 70 A C 2.085 179.710 177.584 0.068 0.000 1.175 70 A CA 1.769 53.863 52.037 0.096 0.000 0.627 70 A CB -0.644 18.398 19.000 0.069 0.000 0.815 70 A HN 0.425 nan 8.150 nan 0.000 0.443 71 E N -0.313 119.901 120.200 0.024 0.000 2.046 71 E HA -0.078 4.272 4.350 -0.001 0.000 0.190 71 E C 2.335 178.948 176.600 0.022 0.000 0.982 71 E CA 1.200 57.624 56.400 0.039 0.000 0.800 71 E CB -0.119 29.582 29.700 0.003 0.000 0.756 71 E HN 0.551 nan 8.360 nan 0.000 0.449 72 S N 0.925 116.521 115.700 -0.172 0.000 2.356 72 S HA -0.122 4.347 4.470 -0.001 0.000 0.223 72 S C 2.066 176.635 174.600 -0.051 0.000 1.032 72 S CA 0.833 58.910 58.200 -0.204 0.000 1.005 72 S CB -0.178 62.724 63.200 -0.496 0.000 0.867 72 S HN 0.183 nan 8.310 nan 0.000 0.449 73 I N 0.139 120.712 120.570 0.005 0.000 2.226 73 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 73 I C 2.298 178.457 176.117 0.069 0.000 1.100 73 I CA 1.364 62.692 61.300 0.048 0.000 1.374 73 I CB -0.349 37.699 38.000 0.081 0.000 1.057 73 I HN 0.282 nan 8.210 nan 0.000 0.413 74 Y N 0.755 121.052 120.300 -0.005 0.000 2.145 74 Y HA -0.355 4.194 4.550 -0.001 0.000 0.286 74 Y C 2.567 178.485 175.900 0.030 0.000 1.145 74 Y CA 1.649 59.753 58.100 0.007 0.000 1.148 74 Y CB -0.743 37.727 38.460 0.016 0.000 0.981 74 Y HN 0.215 nan 8.280 nan 0.000 0.507 75 Y N 0.433 120.648 120.300 -0.141 0.000 2.097 75 Y HA -0.246 4.303 4.550 -0.002 0.000 0.282 75 Y C 2.134 177.914 175.900 -0.200 0.000 1.152 75 Y CA 1.884 59.852 58.100 -0.220 0.000 1.136 75 Y CB -0.716 37.626 38.460 -0.198 0.000 0.975 75 Y HN 0.111 nan 8.280 nan 0.000 0.498 76 I N 0.565 120.953 120.570 -0.303 0.000 2.286 76 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 76 I C 2.696 178.678 176.117 -0.226 0.000 1.115 76 I CA 1.746 62.874 61.300 -0.286 0.000 1.392 76 I CB -2.069 35.873 38.000 -0.097 0.000 1.065 76 I HN 0.434 nan 8.210 nan 0.000 0.418 77 S N 0.861 116.444 115.700 -0.196 0.000 2.419 77 S HA -0.205 4.264 4.470 -0.001 0.000 0.235 77 S C 1.913 176.385 174.600 -0.213 0.000 1.019 77 S CA 0.928 59.023 58.200 -0.175 0.000 0.982 77 S CB -0.296 62.826 63.200 -0.131 0.000 0.789 77 S HN 0.181 nan 8.310 nan 0.000 0.490 78 K N 1.558 121.772 120.400 -0.311 0.000 2.280 78 K HA 0.094 4.413 4.320 -0.001 0.000 0.202 78 K C 2.003 178.430 176.600 -0.288 0.000 1.047 78 K CA 1.158 57.258 56.287 -0.312 0.000 0.942 78 K CB -0.460 31.820 32.500 -0.366 0.000 0.739 78 K HN 0.658 nan 8.250 nan 0.000 0.457 79 E N 0.019 120.044 120.200 -0.292 0.000 2.204 79 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 79 E C 1.703 178.362 176.600 0.098 0.000 0.990 79 E CA 0.679 56.969 56.400 -0.184 0.000 0.821 79 E CB -0.101 29.574 29.700 -0.041 0.000 0.750 79 E HN 0.235 nan 8.360 nan 0.000 0.477 80 L N 1.137 122.377 121.223 0.029 0.000 2.017 80 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 80 L C 1.349 178.323 176.870 0.173 0.000 1.073 80 L CA 0.988 55.921 54.840 0.156 0.000 0.745 80 L CB -0.496 41.594 42.059 0.053 0.000 0.894 80 L HN 0.118 nan 8.230 nan 0.000 0.432 84 E N 1.348 121.585 120.200 0.061 0.000 2.051 84 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 84 E C 1.804 178.402 176.600 -0.003 0.000 0.991 84 E CA 1.644 58.020 56.400 -0.040 0.000 0.799 84 E CB -0.049 29.641 29.700 -0.016 0.000 0.748 84 E HN 0.234 nan 8.360 nan 0.000 0.449 85 K N 1.153 121.552 120.400 -0.003 0.000 2.032 85 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 85 K C 2.110 178.723 176.600 0.021 0.000 1.048 85 K CA 1.491 57.772 56.287 -0.010 0.000 0.927 85 K CB 0.026 32.498 32.500 -0.048 0.000 0.712 85 K HN -0.169 nan 8.250 nan 0.000 0.441 86 K N 0.567 121.000 120.400 0.055 0.000 2.209 86 K HA -0.035 4.285 4.320 -0.001 0.000 0.204 86 K C 1.606 178.310 176.600 0.175 0.000 1.048 86 K CA 1.407 57.790 56.287 0.159 0.000 0.940 86 K CB -0.274 32.441 32.500 0.358 0.000 0.729 86 K HN 0.288 nan 8.250 nan 0.000 0.451 87 A N 0.238 123.131 122.820 0.123 0.000 1.968 87 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 87 A C 2.002 179.623 177.584 0.063 0.000 1.169 87 A CA 1.205 53.298 52.037 0.093 0.000 0.638 87 A CB -0.368 18.643 19.000 0.018 0.000 0.812 87 A HN 0.458 nan 8.150 nan 0.000 0.446 88 Q N -0.249 119.575 119.800 0.040 0.000 2.084 88 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 88 Q C 1.863 177.884 176.000 0.035 0.000 0.978 88 Q CA 1.658 57.478 55.803 0.028 0.000 0.844 88 Q CB -0.220 28.526 28.738 0.014 0.000 0.898 88 Q HN 0.757 nan 8.270 nan 0.000 0.426 89 E N 0.397 120.622 120.200 0.042 0.000 2.153 89 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 89 E C 1.555 178.184 176.600 0.049 0.000 0.988 89 E CA 0.747 57.169 56.400 0.037 0.000 0.811 89 E CB 0.084 29.805 29.700 0.035 0.000 0.746 89 E HN 0.329 nan 8.360 nan 0.000 0.466 90 L N -0.545 120.726 121.223 0.080 0.000 2.640 90 L HA 0.219 4.558 4.340 -0.001 0.000 0.230 90 L C 1.053 177.970 176.870 0.079 0.000 1.123 90 L CA 0.115 55.011 54.840 0.092 0.000 0.900 90 L CB 0.139 42.293 42.059 0.159 0.000 1.146 90 L HN 0.203 nan 8.230 nan 0.000 0.484 91 G N 2.273 111.109 108.800 0.061 0.000 2.305 91 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.287 91 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.287 91 G C -0.018 174.915 174.900 0.054 0.000 1.036 91 G CA 0.549 45.678 45.100 0.048 0.000 0.887 91 G HN 0.427 nan 8.290 nan 0.000 0.505 92 I N -0.004 120.605 120.570 0.065 0.000 2.460 92 I HA 0.696 4.865 4.170 -0.001 0.000 0.298 92 I C 0.384 176.522 176.117 0.036 0.000 0.989 92 I CA -0.735 60.605 61.300 0.066 0.000 1.173 92 I CB 1.692 39.757 38.000 0.109 0.000 1.338 92 I HN 0.173 nan 8.210 nan 0.000 0.456 93 S N 6.037 121.753 115.700 0.027 0.000 2.554 93 S HA 0.431 4.901 4.470 -0.001 0.000 0.278 93 S C 0.455 175.055 174.600 0.001 0.000 1.242 93 S CA -0.603 57.604 58.200 0.011 0.000 1.051 93 S CB 1.124 64.333 63.200 0.015 0.000 0.986 93 S HN 0.709 nan 8.310 nan 0.000 0.502 94 L N 4.218 125.432 121.223 -0.015 0.000 2.640 94 L HA 0.308 4.648 4.340 -0.001 0.000 0.230 94 L C 1.139 178.050 176.870 0.068 0.000 1.123 94 L CA 0.121 54.956 54.840 -0.008 0.000 0.900 94 L CB -0.265 41.693 42.059 -0.168 0.000 1.146 94 L HN 0.675 nan 8.230 nan 0.000 0.484 95 N N 0.180 118.905 118.700 0.042 0.000 2.314 95 N HA 0.066 4.805 4.740 -0.001 0.000 0.200 95 N C 1.126 176.643 175.510 0.012 0.000 1.135 95 N CA -0.217 52.857 53.050 0.040 0.000 0.835 95 N CB 0.413 38.920 38.487 0.033 0.000 0.989 95 N HN 0.273 nan 8.380 nan 0.000 0.478 96 G N 0.596 109.396 108.800 0.001 0.000 2.631 96 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.271 96 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.271 96 G C -0.221 174.648 174.900 -0.051 0.000 1.302 96 G CA -0.407 44.680 45.100 -0.021 0.000 1.002 96 G HN 0.169 nan 8.290 nan 0.000 0.519 97 E N -0.623 119.544 120.200 -0.055 0.000 2.316 97 E HA 0.129 4.478 4.350 -0.001 0.000 0.275 97 E C -0.076 176.449 176.600 -0.124 0.000 1.029 97 E CA -0.464 55.890 56.400 -0.076 0.000 0.871 97 E CB 0.558 30.233 29.700 -0.043 0.000 1.022 97 E HN 0.037 nan 8.360 nan 0.000 0.418 98 I N 3.741 124.196 120.570 -0.193 0.000 2.365 98 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 98 I C 0.659 176.643 176.117 -0.221 0.000 1.004 98 I CA -0.312 60.812 61.300 -0.292 0.000 1.311 98 I CB 0.825 38.477 38.000 -0.579 0.000 1.401 98 I HN 0.563 nan 8.210 nan 0.000 0.491 99 D N 5.268 125.511 120.400 -0.262 0.000 2.443 99 D HA -0.107 4.532 4.640 -0.001 0.000 0.239 99 D C 0.985 177.148 176.300 -0.229 0.000 1.136 99 D CA -0.124 53.702 54.000 -0.289 0.000 0.879 99 D CB 1.162 41.635 40.800 -0.545 0.000 1.195 99 D HN 0.617 nan 8.370 nan 0.000 0.443 100 W N 5.048 126.282 121.300 -0.110 0.000 2.350 100 W HA -0.134 4.525 4.660 -0.002 0.000 0.289 100 W C 1.834 178.336 176.519 -0.028 0.000 1.215 100 W CA 0.476 57.784 57.345 -0.061 0.000 1.236 100 W CB -0.413 29.025 29.460 -0.037 0.000 1.130 100 W HN 0.378 nan 8.180 nan 0.000 0.541 101 R N 0.750 120.813 120.500 -0.729 0.000 2.115 101 R HA -0.029 4.310 4.340 -0.001 0.000 0.230 101 R C 2.613 178.819 176.300 -0.155 0.000 1.111 101 R CA 1.595 57.438 56.100 -0.428 0.000 0.976 101 R CB -0.761 29.125 30.300 -0.690 0.000 0.870 101 R HN 0.352 nan 8.270 nan 0.000 0.445 102 A N 1.572 124.242 122.820 -0.250 0.000 1.873 102 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 102 A C 1.845 179.539 177.584 0.183 0.000 1.186 102 A CA 1.224 53.275 52.037 0.023 0.000 0.616 102 A CB -0.199 18.751 19.000 -0.084 0.000 0.823 102 A HN 0.167 nan 8.150 nan 0.000 0.442 103 K N -0.234 120.223 120.400 0.095 0.000 2.097 103 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 103 K C 2.401 179.077 176.600 0.127 0.000 1.049 103 K CA 1.347 57.730 56.287 0.161 0.000 0.933 103 K CB -0.225 32.319 32.500 0.072 0.000 0.717 103 K HN 0.448 nan 8.250 nan 0.000 0.442 104 S N 0.367 116.140 115.700 0.121 0.000 2.356 104 S HA -0.185 4.284 4.470 -0.001 0.000 0.223 104 S C 1.906 176.440 174.600 -0.110 0.000 1.032 104 S CA 0.910 59.187 58.200 0.128 0.000 1.005 104 S CB -0.338 63.032 63.200 0.283 0.000 0.867 104 S HN 0.357 nan 8.310 nan 0.000 0.449 105 Y N 2.399 122.387 120.300 -0.520 0.000 2.145 105 Y HA -0.067 4.482 4.550 -0.001 0.000 0.286 105 Y C 2.363 178.007 175.900 -0.426 0.000 1.145 105 Y CA 1.134 58.597 58.100 -1.062 0.000 1.148 105 Y CB -1.068 37.059 38.460 -0.555 0.000 0.981 105 Y HN 0.131 nan 8.280 nan 0.000 0.507 106 V N 1.191 121.075 119.914 -0.050 0.000 2.255 106 V HA -0.348 3.771 4.120 -0.001 0.000 0.247 106 V C 2.216 178.232 176.094 -0.130 0.000 1.051 106 V CA 2.244 64.429 62.300 -0.192 0.000 1.018 106 V CB -0.740 30.983 31.823 -0.168 0.000 0.641 106 V HN 0.402 nan 8.190 nan 0.000 0.445 107 N N -0.817 117.867 118.700 -0.027 0.000 2.223 107 N HA -0.200 4.540 4.740 -0.001 0.000 0.185 107 N C 1.683 177.211 175.510 0.031 0.000 1.016 107 N CA 1.597 54.652 53.050 0.009 0.000 0.863 107 N CB -0.463 38.061 38.487 0.061 0.000 0.983 107 N HN 0.690 nan 8.380 nan 0.000 0.429 108 Y N 1.438 121.695 120.300 -0.071 0.000 2.220 108 Y HA 0.015 4.565 4.550 -0.001 0.000 0.291 108 Y C 2.135 178.021 175.900 -0.024 0.000 1.129 108 Y CA 1.096 59.190 58.100 -0.010 0.000 1.161 108 Y CB -0.341 38.128 38.460 0.014 0.000 0.997 108 Y HN -0.055 nan 8.280 nan 0.000 0.522 109 L N -0.496 120.609 121.223 -0.196 0.000 2.046 109 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 109 L C 2.419 179.193 176.870 -0.159 0.000 1.077 109 L CA 1.248 55.851 54.840 -0.395 0.000 0.747 109 L CB -0.650 40.973 42.059 -0.726 0.000 0.896 109 L HN 0.306 nan 8.230 nan 0.000 0.432 110 L N -1.027 120.131 121.223 -0.110 0.000 2.046 110 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 110 L C 2.688 179.547 176.870 -0.017 0.000 1.077 110 L CA 1.099 55.930 54.840 -0.016 0.000 0.747 110 L CB -0.450 41.578 42.059 -0.052 0.000 0.896 110 L HN 0.199 nan 8.230 nan 0.000 0.432 111 S N -0.668 114.988 115.700 -0.073 0.000 2.383 111 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 111 S C 2.020 176.570 174.600 -0.085 0.000 1.026 111 S CA 0.959 59.120 58.200 -0.064 0.000 0.981 111 S CB -0.089 63.079 63.200 -0.054 0.000 0.818 111 S HN 0.152 nan 8.310 nan 0.000 0.472 112 V N 1.926 121.731 119.914 -0.183 0.000 2.358 112 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 112 V C 2.616 178.738 176.094 0.047 0.000 1.047 112 V CA 1.703 63.935 62.300 -0.113 0.000 1.035 112 V CB -1.099 30.605 31.823 -0.198 0.000 0.658 112 V HN 0.535 nan 8.190 nan 0.000 0.452 113 A N -0.844 122.052 122.820 0.127 0.000 1.930 113 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 113 A C 2.471 180.076 177.584 0.035 0.000 1.175 113 A CA 2.119 54.206 52.037 0.085 0.000 0.627 113 A CB -0.472 18.582 19.000 0.089 0.000 0.815 113 A HN 0.494 nan 8.150 nan 0.000 0.443 114 S N -0.610 115.107 115.700 0.028 0.000 2.362 114 S HA 0.095 4.564 4.470 -0.001 0.000 0.221 114 S C 1.607 176.223 174.600 0.027 0.000 1.032 114 S CA 1.254 59.465 58.200 0.018 0.000 0.973 114 S CB -0.206 62.999 63.200 0.009 0.000 0.849 114 S HN 0.497 nan 8.310 nan 0.000 0.465 115 L N 0.445 121.685 121.223 0.028 0.000 2.556 115 L HA 0.331 4.670 4.340 -0.001 0.000 0.226 115 L C 1.320 178.222 176.870 0.053 0.000 1.089 115 L CA -0.210 54.654 54.840 0.039 0.000 0.864 115 L CB -0.349 41.732 42.059 0.036 0.000 1.067 115 L HN 0.207 nan 8.230 nan 0.000 0.477 116 G N 0.162 108.994 108.800 0.053 0.000 2.547 116 G HA2 0.338 4.297 3.960 -0.001 0.000 0.291 116 G HA3 0.338 4.297 3.960 -0.001 0.000 0.291 116 G C 0.055 175.013 174.900 0.096 0.000 1.211 116 G CA -0.132 45.010 45.100 0.069 0.000 0.950 116 G HN 0.164 nan 8.290 nan 0.000 0.504 117 S N -1.025 114.739 115.700 0.107 0.000 2.593 117 S HA 0.170 4.639 4.470 -0.001 0.000 0.269 117 S C 1.053 175.759 174.600 0.177 0.000 1.334 117 S CA -0.362 57.926 58.200 0.146 0.000 1.015 117 S CB 0.893 64.173 63.200 0.133 0.000 0.912 117 S HN 0.533 nan 8.310 nan 0.000 0.541 118 F N 1.386 121.384 119.950 0.079 0.000 2.161 118 F HA -0.049 4.477 4.527 -0.001 0.000 0.300 118 F C 1.767 177.647 175.800 0.134 0.000 1.089 118 F CA 1.400 59.459 58.000 0.098 0.000 1.282 118 F CB -0.458 38.592 39.000 0.082 0.000 1.010 118 F HN 0.605 nan 8.300 nan 0.000 0.485 119 L N 0.722 121.982 121.223 0.062 0.000 2.046 119 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 119 L C 2.181 179.074 176.870 0.039 0.000 1.077 119 L CA 1.966 56.764 54.840 -0.069 0.000 0.747 119 L CB -0.990 40.874 42.059 -0.324 0.000 0.896 119 L HN 0.206 nan 8.230 nan 0.000 0.432 120 E N -0.692 119.546 120.200 0.065 0.000 2.077 120 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 120 E C 2.056 178.752 176.600 0.161 0.000 0.989 120 E CA 1.048 57.525 56.400 0.128 0.000 0.800 120 E CB -0.519 29.244 29.700 0.106 0.000 0.746 120 E HN 0.690 nan 8.360 nan 0.000 0.452 121 G N 0.452 109.310 108.800 0.095 0.000 2.402 121 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 121 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 121 G C 1.333 176.297 174.900 0.107 0.000 1.162 121 G CA 0.209 45.379 45.100 0.118 0.000 0.777 121 G HN 0.182 nan 8.290 nan 0.000 0.539 122 F N 1.855 121.679 119.950 -0.211 0.000 2.234 122 F HA -0.007 4.519 4.527 -0.002 0.000 0.299 122 F C 2.892 178.776 175.800 0.141 0.000 1.087 122 F CA 1.755 59.676 58.000 -0.131 0.000 1.340 122 F CB -0.085 38.684 39.000 -0.386 0.000 1.031 122 F HN 0.079 nan 8.300 nan 0.000 0.500 123 T N -0.189 114.557 114.554 0.320 0.000 2.821 123 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 123 T C 2.212 177.174 174.700 0.436 0.000 1.046 123 T CA 1.148 63.503 62.100 0.425 0.000 1.139 123 T CB -0.572 68.549 68.868 0.422 0.000 0.871 123 T HN 0.313 nan 8.240 nan 0.000 0.454 124 A N 1.285 124.321 122.820 0.359 0.000 1.930 124 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 124 A C 2.212 179.970 177.584 0.291 0.000 1.175 124 A CA 1.090 53.315 52.037 0.312 0.000 0.627 124 A CB -0.734 18.445 19.000 0.299 0.000 0.815 124 A HN 0.409 nan 8.150 nan 0.000 0.443 125 L N -1.475 119.964 121.223 0.360 0.000 2.017 125 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 125 L C 2.302 179.271 176.870 0.165 0.000 1.073 125 L CA 2.480 57.487 54.840 0.279 0.000 0.745 125 L CB -0.952 41.108 42.059 0.002 0.000 0.894 125 L HN 0.513 nan 8.230 nan 0.000 0.432 126 Y N -0.536 119.783 120.300 0.031 0.000 2.128 126 Y HA -0.316 4.233 4.550 -0.002 0.000 0.284 126 Y C 2.789 178.864 175.900 0.293 0.000 1.154 126 Y CA 1.697 59.869 58.100 0.120 0.000 1.149 126 Y CB -1.114 37.458 38.460 0.187 0.000 0.976 126 Y HN 0.442 nan 8.280 nan 0.000 0.505 127 C N 1.036 120.461 119.300 0.209 0.000 2.413 127 C HA -0.210 4.249 4.460 -0.001 0.000 0.277 127 C C 2.825 177.819 174.990 0.007 0.000 1.228 127 C CA 2.008 61.032 59.018 0.010 0.000 1.731 127 C CB -1.396 26.115 27.740 -0.382 0.000 2.042 127 C HN 0.747 nan 8.230 nan 0.000 0.468 128 E N -0.084 120.132 120.200 0.027 0.000 2.110 128 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 128 E C 1.917 178.560 176.600 0.070 0.000 0.988 128 E CA 1.369 57.770 56.400 0.002 0.000 0.804 128 E CB -0.250 29.480 29.700 0.051 0.000 0.745 128 E HN 0.679 nan 8.360 nan 0.000 0.458 129 E N 0.672 120.977 120.200 0.176 0.000 2.086 129 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 129 E C 2.020 178.888 176.600 0.447 0.000 0.975 129 E CA 0.795 57.416 56.400 0.369 0.000 0.813 129 E CB -0.260 29.566 29.700 0.210 0.000 0.768 129 E HN 0.074 nan 8.360 nan 0.000 0.457 130 K N 1.790 122.326 120.400 0.227 0.000 2.057 130 K HA -0.035 4.284 4.320 -0.001 0.000 0.207 130 K C 1.957 178.884 176.600 0.545 0.000 1.049 130 K CA 1.438 57.930 56.287 0.342 0.000 0.931 130 K CB -0.470 31.994 32.500 -0.060 0.000 0.714 130 K HN 0.047 nan 8.250 nan 0.000 0.440 131 A N -0.283 122.729 122.820 0.320 0.000 1.883 131 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 131 A C 2.267 180.010 177.584 0.266 0.000 1.186 131 A CA 1.704 53.714 52.037 -0.045 0.000 0.624 131 A CB -1.098 17.605 19.000 -0.496 0.000 0.822 131 A HN 0.519 nan 8.150 nan 0.000 0.444 132 Y N -2.751 117.619 120.300 0.116 0.000 2.293 132 Y HA -0.216 4.333 4.550 -0.001 0.000 0.291 132 Y C 2.388 178.557 175.900 0.448 0.000 1.137 132 Y CA 1.262 59.473 58.100 0.185 0.000 1.202 132 Y CB -0.170 38.210 38.460 -0.133 0.000 0.990 132 Y HN 0.518 nan 8.280 nan 0.000 0.537 133 Y N 1.412 122.053 120.300 0.568 0.000 2.145 133 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 133 Y C 2.152 178.319 175.900 0.444 0.000 1.145 133 Y CA 1.572 60.018 58.100 0.576 0.000 1.148 133 Y CB -0.340 38.518 38.460 0.663 0.000 0.981 133 Y HN 0.054 nan 8.280 nan 0.000 0.507 134 E N 0.197 120.588 120.200 0.318 0.000 2.047 134 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 134 E C 2.452 179.142 176.600 0.149 0.000 0.987 134 E CA 1.127 57.642 56.400 0.191 0.000 0.799 134 E CB -0.778 29.163 29.700 0.403 0.000 0.752 134 E HN 0.523 nan 8.360 nan 0.000 0.449 135 A N 0.477 123.375 122.820 0.131 0.000 1.877 135 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 135 A C 2.027 179.451 177.584 -0.266 0.000 1.186 135 A CA 1.421 53.377 52.037 -0.135 0.000 0.620 135 A CB -1.173 17.643 19.000 -0.306 0.000 0.822 135 A HN 0.317 nan 8.150 nan 0.000 0.443 136 W N -0.355 120.962 121.300 0.028 0.000 2.519 136 W HA 0.082 4.742 4.660 -0.000 0.000 0.266 136 W C 2.256 178.833 176.519 0.097 0.000 1.253 136 W CA 1.093 58.489 57.345 0.084 0.000 1.274 136 W CB 0.135 29.697 29.460 0.170 0.000 1.114 136 W HN 0.284 nan 8.180 nan 0.000 0.596 137 K N -0.492 120.017 120.400 0.182 0.000 2.103 137 K HA -0.197 4.122 4.320 -0.001 0.000 0.204 137 K C 1.852 178.488 176.600 0.060 0.000 1.052 137 K CA 1.482 57.803 56.287 0.058 0.000 0.945 137 K CB -0.510 31.894 32.500 -0.159 0.000 0.722 137 K HN 0.160 nan 8.250 nan 0.000 0.443 138 W N 0.742 121.998 121.300 -0.074 0.000 2.335 138 W HA -0.242 4.416 4.660 -0.003 0.000 0.311 138 W C 1.542 178.009 176.519 -0.086 0.000 1.213 138 W CA 1.441 58.730 57.345 -0.093 0.000 1.274 138 W CB -0.317 29.056 29.460 -0.145 0.000 1.148 138 W HN -0.183 nan 8.180 nan 0.000 0.498 139 V N 1.128 121.155 119.914 0.188 0.000 2.332 139 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 139 V C 2.476 178.552 176.094 -0.031 0.000 1.055 139 V CA 2.408 64.761 62.300 0.088 0.000 1.038 139 V CB -1.029 30.871 31.823 0.129 0.000 0.651 139 V HN 0.258 nan 8.190 nan 0.000 0.450 140 R N -0.118 120.405 120.500 0.040 0.000 2.148 140 R HA -0.131 4.208 4.340 -0.001 0.000 0.223 140 R C 2.082 178.326 176.300 -0.093 0.000 1.088 140 R CA 1.399 57.511 56.100 0.019 0.000 0.985 140 R CB -0.047 30.306 30.300 0.089 0.000 0.880 140 R HN 0.623 nan 8.270 nan 0.000 0.451 141 E N -0.554 119.525 120.200 -0.201 0.000 2.299 141 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 141 E C 0.749 177.115 176.600 -0.390 0.000 0.998 141 E CA 0.443 56.684 56.400 -0.266 0.000 0.851 141 E CB 0.261 29.791 29.700 -0.283 0.000 0.795 141 E HN 0.401 nan 8.360 nan 0.000 0.492 142 N N 0.577 118.933 118.700 -0.572 0.000 2.184 142 N HA 0.039 4.779 4.740 -0.001 0.000 0.206 142 N C -0.106 175.206 175.510 -0.330 0.000 1.151 142 N CA -0.144 52.547 53.050 -0.599 0.000 0.878 142 N CB 0.813 38.566 38.487 -1.222 0.000 1.014 142 N HN 0.062 nan 8.380 nan 0.000 0.512 143 L N 2.472 123.567 121.223 -0.213 0.000 2.584 143 L HA -0.024 4.316 4.340 -0.001 0.000 0.272 143 L C 1.550 178.370 176.870 -0.083 0.000 1.195 143 L CA 0.534 55.314 54.840 -0.099 0.000 0.920 143 L CB 0.606 42.643 42.059 -0.037 0.000 1.173 143 L HN -0.127 nan 8.230 nan 0.000 0.489 144 K N 3.490 123.852 120.400 -0.062 0.000 1.980 144 K HA 0.013 4.332 4.320 -0.001 0.000 0.208 144 K C 0.003 176.580 176.600 -0.040 0.000 1.043 144 K CA 1.337 57.593 56.287 -0.051 0.000 0.938 144 K CB 0.276 32.752 32.500 -0.040 0.000 0.724 144 K HN 0.824 nan 8.250 nan 0.000 0.438 145 E N -0.116 120.064 120.200 -0.032 0.000 2.378 145 E HA 0.319 4.668 4.350 -0.001 0.000 0.265 145 E C -0.794 175.791 176.600 -0.026 0.000 0.932 145 E CA -0.941 55.441 56.400 -0.030 0.000 0.795 145 E CB 1.463 31.145 29.700 -0.032 0.000 1.296 145 E HN -0.015 nan 8.360 nan 0.000 0.438 146 R N 0.915 121.399 120.500 -0.027 0.000 2.538 146 R HA 0.090 4.429 4.340 -0.001 0.000 0.282 146 R C 0.164 176.439 176.300 -0.042 0.000 1.009 146 R CA 0.116 56.202 56.100 -0.025 0.000 1.063 146 R CB 0.598 30.882 30.300 -0.027 0.000 0.945 146 R HN 0.369 nan 8.270 nan 0.000 0.414 147 S N 2.683 118.366 115.700 -0.028 0.000 2.632 147 S HA 0.281 4.750 4.470 -0.001 0.000 0.271 147 S C -1.754 172.739 174.600 -0.177 0.000 1.260 147 S CA -1.660 56.500 58.200 -0.067 0.000 1.010 147 S CB 1.128 64.360 63.200 0.053 0.000 0.965 147 S HN 0.344 nan 8.310 nan 0.000 0.534 148 P HA 0.151 nan 4.420 nan 0.000 0.245 148 P C -0.744 176.134 177.300 -0.704 0.000 1.212 148 P CA 0.641 63.368 63.100 -0.622 0.000 0.774 148 P CB -0.052 31.090 31.700 -0.929 0.000 0.999 149 Y N -1.974 118.288 120.300 -0.063 0.000 2.706 149 Y HA 0.278 4.827 4.550 -0.002 0.000 0.255 149 Y C 1.927 177.934 175.900 0.178 0.000 1.163 149 Y CA -0.577 57.556 58.100 0.054 0.000 1.174 149 Y CB -0.463 37.961 38.460 -0.060 0.000 1.200 149 Y HN -0.186 nan 8.280 nan 0.000 0.544 150 Q N 1.561 121.449 119.800 0.146 0.000 2.197 150 Q HA -0.238 4.101 4.340 -0.001 0.000 0.207 150 Q C 1.262 177.308 176.000 0.076 0.000 0.984 150 Q CA 2.313 58.182 55.803 0.110 0.000 0.869 150 Q CB 0.175 28.933 28.738 0.032 0.000 0.906 150 Q HN 0.571 nan 8.270 nan 0.000 0.426 151 E N -0.963 119.247 120.200 0.016 0.000 2.085 151 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 151 E C 1.617 178.031 176.600 -0.309 0.000 0.994 151 E CA 1.621 57.911 56.400 -0.182 0.000 0.801 151 E CB -0.435 29.062 29.700 -0.339 0.000 0.743 151 E HN 0.445 nan 8.360 nan 0.000 0.453 152 F N 0.354 120.211 119.950 -0.155 0.000 2.163 152 F HA 0.003 4.529 4.527 -0.002 0.000 0.297 152 F C 2.137 177.714 175.800 -0.372 0.000 1.094 152 F CA 0.648 58.422 58.000 -0.376 0.000 1.290 152 F CB -0.298 38.538 39.000 -0.273 0.000 1.017 152 F HN -0.058 nan 8.300 nan 0.000 0.483 153 I N 0.282 120.916 120.570 0.107 0.000 2.127 153 I HA -0.346 3.823 4.170 -0.001 0.000 0.241 153 I C 2.082 178.312 176.117 0.188 0.000 1.075 153 I CA 1.341 62.817 61.300 0.294 0.000 1.334 153 I CB -0.544 37.663 38.000 0.345 0.000 1.040 153 I HN 0.161 nan 8.210 nan 0.000 0.405 154 N N -0.190 118.564 118.700 0.090 0.000 2.120 154 N HA -0.227 4.512 4.740 -0.001 0.000 0.188 154 N C 1.816 177.348 175.510 0.036 0.000 1.024 154 N CA 1.230 54.323 53.050 0.071 0.000 0.852 154 N CB -0.668 37.840 38.487 0.036 0.000 1.003 154 N HN 0.506 nan 8.380 nan 0.000 0.424 155 H N -0.856 118.100 119.070 -0.189 0.000 2.326 155 H HA -0.099 4.457 4.556 -0.001 0.000 0.301 155 H C 1.098 176.273 175.328 -0.255 0.000 1.081 155 H CA 1.249 57.112 56.048 -0.308 0.000 1.334 155 H CB -0.045 29.306 29.762 -0.685 0.000 1.385 155 H HN 0.291 nan 8.280 nan 0.000 0.504 156 W N 1.180 122.220 121.300 -0.433 0.000 2.905 156 W HA 0.011 4.670 4.660 -0.001 0.000 0.251 156 W C 2.222 178.757 176.519 0.026 0.000 1.305 156 W CA 1.096 58.100 57.345 -0.569 0.000 1.465 156 W CB -0.311 28.867 29.460 -0.470 0.000 1.122 156 W HN 0.336 nan 8.180 nan 0.000 0.659 157 S N -0.706 115.208 115.700 0.358 0.000 2.539 157 S HA 0.032 4.501 4.470 -0.001 0.000 0.221 157 S C 0.977 175.838 174.600 0.435 0.000 0.987 157 S CA 0.087 58.543 58.200 0.426 0.000 0.929 157 S CB -0.435 62.954 63.200 0.315 0.000 0.832 157 S HN -0.001 nan 8.310 nan 0.000 0.492 158 S N 1.083 116.990 115.700 0.344 0.000 2.576 158 S HA 0.154 4.623 4.470 -0.001 0.000 0.272 158 S C 1.069 175.881 174.600 0.353 0.000 1.352 158 S CA 0.061 58.438 58.200 0.295 0.000 1.021 158 S CB 0.780 64.109 63.200 0.216 0.000 0.887 158 S HN 0.455 nan 8.310 nan 0.000 0.542 159 Q N 0.688 120.641 119.800 0.254 0.000 2.124 159 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 159 Q C 2.012 178.118 176.000 0.176 0.000 0.977 159 Q CA 2.249 58.180 55.803 0.212 0.000 0.850 159 Q CB -0.404 28.425 28.738 0.151 0.000 0.901 159 Q HN 0.927 nan 8.270 nan 0.000 0.429 160 E N -0.984 119.323 120.200 0.178 0.000 2.058 160 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 160 E C 1.617 178.331 176.600 0.189 0.000 0.997 160 E CA 1.290 57.772 56.400 0.137 0.000 0.801 160 E CB -0.295 29.490 29.700 0.142 0.000 0.746 160 E HN 0.520 nan 8.360 nan 0.000 0.450 161 F N 0.529 120.589 119.950 0.183 0.000 2.186 161 F HA 0.027 4.553 4.527 -0.002 0.000 0.299 161 F C 2.015 177.854 175.800 0.065 0.000 1.090 161 F CA 1.618 59.784 58.000 0.277 0.000 1.307 161 F CB -0.410 38.743 39.000 0.255 0.000 1.019 161 F HN 0.089 nan 8.300 nan 0.000 0.489 162 G N -0.440 108.351 108.800 -0.016 0.000 2.422 162 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 162 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 162 G C 1.516 176.278 174.900 -0.229 0.000 1.146 162 G CA 0.899 45.663 45.100 -0.559 0.000 0.769 162 G HN 0.421 nan 8.290 nan 0.000 0.547 163 E N -0.763 119.411 120.200 -0.043 0.000 2.106 163 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 163 E C 2.056 178.660 176.600 0.007 0.000 0.984 163 E CA 0.804 57.204 56.400 -0.001 0.000 0.806 163 E CB -0.247 29.470 29.700 0.027 0.000 0.750 163 E HN 0.542 nan 8.360 nan 0.000 0.458 164 Y N 1.428 121.637 120.300 -0.153 0.000 2.128 164 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 164 Y C 2.046 177.889 175.900 -0.095 0.000 1.154 164 Y CA 1.134 59.147 58.100 -0.146 0.000 1.149 164 Y CB -0.567 37.734 38.460 -0.265 0.000 0.976 164 Y HN -0.193 nan 8.280 nan 0.000 0.505 165 V N 0.852 120.508 119.914 -0.430 0.000 2.295 165 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 165 V C 2.438 178.494 176.094 -0.063 0.000 1.049 165 V CA 2.375 64.482 62.300 -0.322 0.000 1.024 165 V CB -0.793 30.909 31.823 -0.202 0.000 0.648 165 V HN 0.273 nan 8.190 nan 0.000 0.447 166 K N 0.510 120.883 120.400 -0.044 0.000 2.063 166 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 166 K C 2.280 178.878 176.600 -0.002 0.000 1.048 166 K CA 1.638 57.938 56.287 0.021 0.000 0.928 166 K CB -0.403 32.111 32.500 0.023 0.000 0.713 166 K HN 0.315 nan 8.250 nan 0.000 0.442 167 R N 0.074 120.568 120.500 -0.011 0.000 2.081 167 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 167 R C 2.229 178.485 176.300 -0.072 0.000 1.131 167 R CA 1.818 57.914 56.100 -0.006 0.000 0.960 167 R CB -0.323 30.041 30.300 0.107 0.000 0.856 167 R HN 0.246 nan 8.270 nan 0.000 0.436 168 I N 0.537 121.071 120.570 -0.061 0.000 2.179 168 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 168 I C 2.529 178.668 176.117 0.037 0.000 1.088 168 I CA 1.519 62.812 61.300 -0.012 0.000 1.357 168 I CB -0.405 37.556 38.000 -0.064 0.000 1.051 168 I HN 0.387 nan 8.210 nan 0.000 0.409 169 E N 1.412 121.582 120.200 -0.049 0.000 2.070 169 E HA -0.320 4.029 4.350 -0.001 0.000 0.197 169 E C 2.249 178.756 176.600 -0.155 0.000 1.004 169 E CA 1.646 57.893 56.400 -0.256 0.000 0.805 169 E CB -0.014 29.628 29.700 -0.096 0.000 0.744 169 E HN 0.305 nan 8.360 nan 0.000 0.451 170 K N 0.318 120.667 120.400 -0.085 0.000 2.032 170 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 170 K C 2.192 178.734 176.600 -0.097 0.000 1.048 170 K CA 1.595 57.837 56.287 -0.075 0.000 0.927 170 K CB -0.148 32.316 32.500 -0.059 0.000 0.712 170 K HN 0.183 nan 8.250 nan 0.000 0.441 171 I N 0.981 121.473 120.570 -0.130 0.000 2.179 171 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 171 I C 2.359 178.351 176.117 -0.208 0.000 1.088 171 I CA 0.552 61.716 61.300 -0.226 0.000 1.357 171 I CB -0.257 37.501 38.000 -0.403 0.000 1.051 171 I HN 0.209 nan 8.210 nan 0.000 0.409 172 L N 1.294 122.495 121.223 -0.037 0.000 1.989 172 L HA -0.255 4.084 4.340 -0.001 0.000 0.211 172 L C 2.193 179.068 176.870 0.009 0.000 1.071 172 L CA 2.009 56.881 54.840 0.054 0.000 0.749 172 L CB -0.933 41.184 42.059 0.096 0.000 0.890 172 L HN 0.228 nan 8.230 nan 0.000 0.431 173 N N -0.769 117.916 118.700 -0.024 0.000 2.166 173 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 173 N C 1.902 177.395 175.510 -0.029 0.000 1.019 173 N CA 1.510 54.561 53.050 0.002 0.000 0.856 173 N CB -0.361 38.116 38.487 -0.017 0.000 0.993 173 N HN 0.385 nan 8.380 nan 0.000 0.426 174 S N 1.083 116.751 115.700 -0.053 0.000 2.355 174 S HA 0.050 4.519 4.470 -0.001 0.000 0.222 174 S C 2.144 176.723 174.600 -0.036 0.000 1.031 174 S CA 0.530 58.699 58.200 -0.051 0.000 0.993 174 S CB -0.199 62.959 63.200 -0.069 0.000 0.859 174 S HN 0.232 nan 8.310 nan 0.000 0.453 175 L N 1.191 122.386 121.223 -0.046 0.000 2.012 175 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 175 L C 2.812 179.732 176.870 0.084 0.000 1.073 175 L CA 1.322 56.179 54.840 0.029 0.000 0.748 175 L CB -0.726 41.309 42.059 -0.039 0.000 0.891 175 L HN 0.330 nan 8.230 nan 0.000 0.431 176 A N -0.253 122.503 122.820 -0.106 0.000 1.908 176 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 176 A C 2.236 179.726 177.584 -0.157 0.000 1.181 176 A CA 1.957 53.801 52.037 -0.321 0.000 0.627 176 A CB -0.601 17.978 19.000 -0.701 0.000 0.818 176 A HN 0.508 nan 8.150 nan 0.000 0.445 177 E N 0.567 120.719 120.200 -0.081 0.000 2.130 177 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 177 E C 1.376 177.957 176.600 -0.032 0.000 0.998 177 E CA 1.581 57.950 56.400 -0.051 0.000 0.806 177 E CB -0.131 29.549 29.700 -0.034 0.000 0.738 177 E HN 0.777 nan 8.360 nan 0.000 0.459 178 K N -0.653 119.741 120.400 -0.009 0.000 2.500 178 K HA 0.138 4.457 4.320 -0.001 0.000 0.206 178 K C -0.483 176.008 176.600 -0.181 0.000 1.034 178 K CA -0.143 56.100 56.287 -0.074 0.000 1.179 178 K CB 0.207 32.650 32.500 -0.095 0.000 0.884 178 K HN 0.084 nan 8.250 nan 0.000 0.493 179 H N -0.435 118.583 119.070 -0.087 0.000 2.771 179 H HA 0.535 5.090 4.556 -0.001 0.000 0.367 179 H C -0.053 175.237 175.328 -0.063 0.000 1.172 179 H CA -0.315 55.691 56.048 -0.070 0.000 1.186 179 H CB 2.001 31.700 29.762 -0.105 0.000 1.790 179 H HN 0.290 nan 8.280 nan 0.000 0.556 180 G N -0.156 108.711 108.800 0.111 0.000 2.461 180 G HA2 0.126 4.085 3.960 -0.001 0.000 0.329 180 G HA3 0.126 4.085 3.960 -0.001 0.000 0.329 180 G C 0.440 175.399 174.900 0.097 0.000 1.170 180 G CA -0.508 44.643 45.100 0.085 0.000 0.935 180 G HN 0.626 nan 8.290 nan 0.000 0.492 181 E N 0.081 120.335 120.200 0.090 0.000 2.136 181 E HA -0.262 4.087 4.350 -0.001 0.000 0.208 181 E C 1.930 178.610 176.600 0.133 0.000 1.035 181 E CA 1.479 57.939 56.400 0.099 0.000 0.838 181 E CB -0.294 29.469 29.700 0.105 0.000 0.748 181 E HN 0.519 nan 8.360 nan 0.000 0.459 182 F N 1.861 121.842 119.950 0.051 0.000 2.069 182 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 182 F C 2.447 178.293 175.800 0.076 0.000 1.113 182 F CA 2.043 60.080 58.000 0.062 0.000 1.214 182 F CB -0.238 38.795 39.000 0.055 0.000 0.978 182 F HN -0.058 nan 8.300 nan 0.000 0.474 183 E N 0.551 120.742 120.200 -0.014 0.000 2.072 183 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 183 E C 2.145 178.686 176.600 -0.098 0.000 0.985 183 E CA 1.573 57.922 56.400 -0.085 0.000 0.801 183 E CB -0.217 29.577 29.700 0.157 0.000 0.750 183 E HN 0.418 nan 8.360 nan 0.000 0.452 184 K N 0.203 120.569 120.400 -0.056 0.000 2.057 184 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 184 K C 2.086 178.751 176.600 0.107 0.000 1.049 184 K CA 1.199 57.462 56.287 -0.039 0.000 0.931 184 K CB -0.066 32.371 32.500 -0.103 0.000 0.714 184 K HN 0.059 nan 8.250 nan 0.000 0.440 185 E N 0.704 120.922 120.200 0.029 0.000 2.153 185 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 185 E C 2.030 178.631 176.600 0.002 0.000 0.988 185 E CA 0.931 57.352 56.400 0.034 0.000 0.811 185 E CB 0.100 29.806 29.700 0.010 0.000 0.746 185 E HN 0.201 nan 8.360 nan 0.000 0.466 186 R N 0.076 120.512 120.500 -0.105 0.000 2.066 186 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 186 R C 2.244 178.583 176.300 0.065 0.000 1.131 186 R CA 1.121 57.173 56.100 -0.079 0.000 0.955 186 R CB -0.623 29.559 30.300 -0.195 0.000 0.851 186 R HN 0.110 nan 8.270 nan 0.000 0.432 187 A N 1.486 124.372 122.820 0.111 0.000 1.902 187 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 187 A C 2.242 179.990 177.584 0.273 0.000 1.181 187 A CA 1.266 53.440 52.037 0.229 0.000 0.623 187 A CB -0.419 18.768 19.000 0.312 0.000 0.818 187 A HN 0.257 nan 8.150 nan 0.000 0.443 188 R N -0.565 120.083 120.500 0.247 0.000 2.103 188 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 188 R C 2.291 178.709 176.300 0.196 0.000 1.142 188 R CA 1.644 57.843 56.100 0.164 0.000 0.960 188 R CB -0.385 29.986 30.300 0.119 0.000 0.858 188 R HN 0.803 nan 8.270 nan 0.000 0.439 189 E N 0.686 120.984 120.200 0.163 0.000 2.106 189 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 189 E C 1.866 178.585 176.600 0.198 0.000 0.984 189 E CA 1.023 57.512 56.400 0.149 0.000 0.806 189 E CB 0.208 29.974 29.700 0.110 0.000 0.750 189 E HN 0.120 nan 8.360 nan 0.000 0.458 190 V N 0.658 120.726 119.914 0.255 0.000 2.358 190 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 190 V C 2.023 178.307 176.094 0.315 0.000 1.047 190 V CA 1.729 64.230 62.300 0.336 0.000 1.035 190 V CB -0.588 31.427 31.823 0.321 0.000 0.658 190 V HN 0.348 nan 8.190 nan 0.000 0.452 191 F N 1.220 121.280 119.950 0.184 0.000 2.171 191 F HA -0.195 4.331 4.527 -0.002 0.000 0.300 191 F C 2.455 178.355 175.800 0.167 0.000 1.090 191 F CA 2.289 60.397 58.000 0.180 0.000 1.293 191 F CB -0.140 38.929 39.000 0.115 0.000 1.013 191 F HN 0.027 nan 8.300 nan 0.000 0.486 192 K N 0.090 120.669 120.400 0.298 0.000 2.025 192 K HA -0.246 4.073 4.320 -0.001 0.000 0.207 192 K C 2.121 178.727 176.600 0.011 0.000 1.049 192 K CA 1.773 58.166 56.287 0.176 0.000 0.933 192 K CB -0.283 32.300 32.500 0.138 0.000 0.714 192 K HN 0.178 nan 8.250 nan 0.000 0.438 193 E N 0.307 120.489 120.200 -0.029 0.000 2.072 193 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 193 E C 1.776 178.225 176.600 -0.252 0.000 0.985 193 E CA 1.194 57.455 56.400 -0.232 0.000 0.801 193 E CB -0.048 29.472 29.700 -0.301 0.000 0.750 193 E HN 0.164 nan 8.360 nan 0.000 0.452 194 V N 0.133 120.015 119.914 -0.054 0.000 2.515 194 V HA -0.217 3.903 4.120 -0.001 0.000 0.250 194 V C 2.268 178.217 176.094 -0.242 0.000 1.058 194 V CA 1.786 64.047 62.300 -0.064 0.000 1.064 194 V CB -0.501 31.339 31.823 0.029 0.000 0.675 194 V HN 0.232 nan 8.190 nan 0.000 0.461 195 S N -0.353 115.232 115.700 -0.190 0.000 2.368 195 S HA -0.215 4.254 4.470 -0.001 0.000 0.225 195 S C 1.993 176.508 174.600 -0.143 0.000 1.030 195 S CA 1.522 59.663 58.200 -0.099 0.000 0.999 195 S CB -0.233 63.101 63.200 0.223 0.000 0.844 195 S HN 0.608 nan 8.310 nan 0.000 0.459 196 K N 0.062 120.337 120.400 -0.208 0.000 2.097 196 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 196 K C 1.699 178.067 176.600 -0.388 0.000 1.050 196 K CA 1.080 57.202 56.287 -0.276 0.000 0.938 196 K CB -0.272 31.999 32.500 -0.381 0.000 0.718 196 K HN 0.238 nan 8.250 nan 0.000 0.442 197 F N 2.146 121.790 119.950 -0.511 0.000 2.134 197 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 197 F C 2.406 177.790 175.800 -0.693 0.000 1.097 197 F CA 1.212 58.748 58.000 -0.773 0.000 1.264 197 F CB -0.301 37.761 39.000 -1.562 0.000 1.001 197 F HN -0.001 nan 8.300 nan 0.000 0.479 198 E N -0.043 119.846 120.200 -0.519 0.000 2.085 198 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 198 E C 2.304 178.583 176.600 -0.536 0.000 0.994 198 E CA 0.999 57.035 56.400 -0.607 0.000 0.801 198 E CB -0.811 28.397 29.700 -0.820 0.000 0.743 198 E HN 0.308 nan 8.360 nan 0.000 0.453 199 L N 0.837 121.892 121.223 -0.280 0.000 2.056 199 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 199 L C 2.165 179.054 176.870 0.032 0.000 1.078 199 L CA 1.383 56.256 54.840 0.056 0.000 0.749 199 L CB -0.449 41.712 42.059 0.171 0.000 0.901 199 L HN 0.028 nan 8.230 nan 0.000 0.433 200 I N -1.508 119.018 120.570 -0.072 0.000 2.394 200 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 200 I C 2.237 178.271 176.117 -0.138 0.000 1.136 200 I CA 1.025 62.281 61.300 -0.073 0.000 1.425 200 I CB -0.368 37.577 38.000 -0.092 0.000 1.079 200 I HN 0.213 nan 8.210 nan 0.000 0.425 201 F N 0.823 120.559 119.950 -0.356 0.000 2.161 201 F HA -0.236 4.290 4.527 -0.002 0.000 0.300 201 F C 1.960 177.452 175.800 -0.515 0.000 1.089 201 F CA 1.674 59.388 58.000 -0.478 0.000 1.282 201 F CB -0.366 38.243 39.000 -0.652 0.000 1.010 201 F HN 0.027 nan 8.300 nan 0.000 0.485 202 W N 0.563 121.713 121.300 -0.251 0.000 2.364 202 W HA -0.220 4.440 4.660 -0.001 0.000 0.281 202 W C 2.058 178.347 176.519 -0.383 0.000 1.219 202 W CA 0.847 57.865 57.345 -0.545 0.000 1.220 202 W CB -0.488 28.288 29.460 -1.139 0.000 1.127 202 W HN -0.066 nan 8.180 nan 0.000 0.556 203 D N 0.107 120.484 120.400 -0.039 0.000 2.269 203 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 203 D C 1.996 178.295 176.300 -0.003 0.000 0.963 203 D CA 0.985 55.073 54.000 0.145 0.000 0.864 203 D CB -0.425 40.433 40.800 0.096 0.000 0.936 203 D HN 0.227 nan 8.370 nan 0.000 0.505 204 I N 1.362 121.765 120.570 -0.279 0.000 2.248 204 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 204 I C 2.458 178.408 176.117 -0.278 0.000 1.107 204 I CA 0.968 62.024 61.300 -0.407 0.000 1.373 204 I CB -0.205 37.368 38.000 -0.712 0.000 1.055 204 I HN -0.060 nan 8.210 nan 0.000 0.418 205 A N 0.241 122.893 122.820 -0.281 0.000 1.986 205 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 205 A C 1.745 179.058 177.584 -0.451 0.000 1.171 205 A CA 1.652 53.473 52.037 -0.361 0.000 0.640 205 A CB -0.869 17.870 19.000 -0.436 0.000 0.811 205 A HN 0.550 nan 8.150 nan 0.000 0.451 206 Y N 0.029 120.373 120.300 0.073 0.000 2.493 206 Y HA 0.367 4.916 4.550 -0.001 0.000 0.275 206 Y C 1.606 177.528 175.900 0.037 0.000 1.183 206 Y CA -0.652 57.494 58.100 0.077 0.000 1.258 206 Y CB -0.554 37.969 38.460 0.105 0.000 1.108 206 Y HN 0.249 nan 8.280 nan 0.000 0.521 207 G N 0.225 109.053 108.800 0.047 0.000 2.527 207 G HA2 0.425 4.384 3.960 -0.001 0.000 0.248 207 G HA3 0.425 4.384 3.960 -0.001 0.000 0.248 207 G C 0.546 175.478 174.900 0.054 0.000 1.231 207 G CA 0.351 45.468 45.100 0.028 0.000 0.838 207 G HN 0.586 nan 8.290 nan 0.000 0.570 208 G N 0.000 108.853 108.800 0.089 0.000 5.446 208 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 208 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 208 G CA 0.000 45.147 45.100 0.077 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925