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 3lnf_1_B DATA FIRST_RESID 5 DATA SEQUENCE PPISCPENEE GEFPKNLVQI KSNXXXXTKV FYSITGQGAD KPPVGVFIIE DATA SEQUENCE RETGWLKVTQ PLDREAIAKY ILYSHAVSSN GEAVEDPMEI VITVTDQNDN DATA SEQUENCE RPEFTQEVFE GSVAEGAVPG TSVMKVSATD ADDDVNTYNA AIAYTIVSQD DATA SEQUENCE PELPHKNMFT VNRDTGVISV LTSGLDRESY PTYTLVVQAA DLQGEGLSTT DATA SEQUENCE AKAVITVKD 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.276 177.300 -0.039 0.000 1.155 5 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 5 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 6 P HA -0.120 nan 4.420 nan 0.000 0.255 6 P C -0.209 177.073 177.300 -0.030 0.000 1.114 6 P CA 0.908 63.985 63.100 -0.039 0.000 0.765 6 P CB 0.348 32.030 31.700 -0.030 0.000 0.694 7 I N 1.977 122.524 120.570 -0.038 0.000 2.396 7 I HA 0.189 4.361 4.170 0.003 0.000 0.292 7 I C 0.504 176.622 176.117 0.002 0.000 0.999 7 I CA -0.043 61.245 61.300 -0.020 0.000 1.310 7 I CB 1.199 39.176 38.000 -0.039 0.000 1.404 7 I HN 0.249 nan 8.210 nan 0.000 0.496 8 S N 4.629 120.344 115.700 0.024 0.000 2.521 8 S HA 0.464 4.936 4.470 0.003 0.000 0.295 8 S C -1.225 173.419 174.600 0.074 0.000 1.098 8 S CA -0.548 57.680 58.200 0.046 0.000 0.999 8 S CB 1.964 65.182 63.200 0.029 0.000 1.034 8 S HN 0.701 nan 8.310 nan 0.000 0.483 9 C N 4.618 123.985 119.300 0.113 0.000 2.397 9 C HA 0.671 5.133 4.460 0.003 0.000 0.325 9 C C -2.887 172.176 174.990 0.122 0.000 1.201 9 C CA -2.067 57.031 59.018 0.133 0.000 1.377 9 C CB 0.780 28.648 27.740 0.213 0.000 2.038 9 C HN 0.584 nan 8.230 nan 0.000 0.457 10 P HA 0.202 nan 4.420 nan 0.000 0.271 10 P C -0.570 176.788 177.300 0.096 0.000 1.216 10 P CA 0.302 63.447 63.100 0.075 0.000 0.771 10 P CB 0.400 32.132 31.700 0.054 0.000 0.864 11 E N 1.904 122.155 120.200 0.086 0.000 2.392 11 E HA 0.094 4.446 4.350 0.003 0.000 0.256 11 E C -0.389 176.257 176.600 0.076 0.000 1.145 11 E CA -0.708 55.744 56.400 0.088 0.000 0.929 11 E CB -0.391 29.350 29.700 0.068 0.000 0.998 11 E HN 0.355 nan 8.360 nan 0.000 0.442 12 N N -0.145 118.598 118.700 0.072 0.000 2.735 12 N HA -0.203 4.539 4.740 0.003 0.000 0.248 12 N C -1.066 174.504 175.510 0.099 0.000 1.083 12 N CA 0.572 53.660 53.050 0.065 0.000 0.703 12 N CB -0.999 37.514 38.487 0.043 0.000 1.005 12 N HN 0.584 nan 8.380 nan 0.000 0.550 13 E N 0.619 120.917 120.200 0.163 0.000 2.390 13 E HA 0.228 4.580 4.350 0.003 0.000 0.261 13 E C 0.112 176.897 176.600 0.308 0.000 1.076 13 E CA 0.287 56.808 56.400 0.202 0.000 0.905 13 E CB 0.697 30.525 29.700 0.214 0.000 0.984 13 E HN 0.237 nan 8.360 nan 0.000 0.427 14 E N -0.199 120.124 120.200 0.204 0.000 2.431 14 E HA 0.718 5.070 4.350 0.003 0.000 0.268 14 E C -0.218 176.444 176.600 0.104 0.000 0.953 14 E CA -0.686 55.859 56.400 0.242 0.000 0.810 14 E CB 1.860 31.634 29.700 0.123 0.000 1.369 14 E HN 0.629 nan 8.360 nan 0.000 0.440 15 G N 0.311 109.175 108.800 0.108 0.000 2.526 15 G HA2 -0.157 3.805 3.960 0.003 0.000 0.250 15 G HA3 -0.157 3.805 3.960 0.003 0.000 0.250 15 G C -1.114 173.789 174.900 0.006 0.000 1.289 15 G CA -0.869 44.230 45.100 -0.002 0.000 0.947 15 G HN 0.453 nan 8.290 nan 0.000 0.517 16 E N -0.515 119.633 120.200 -0.086 0.000 2.360 16 E HA 0.565 4.917 4.350 0.003 0.000 0.269 16 E C -0.443 176.035 176.600 -0.203 0.000 1.022 16 E CA 0.296 56.666 56.400 -0.050 0.000 0.887 16 E CB 0.536 30.201 29.700 -0.058 0.000 0.990 16 E HN 0.379 nan 8.360 nan 0.000 0.426 17 F N 2.551 122.477 119.950 -0.041 0.000 2.561 17 F HA 0.420 4.949 4.527 0.003 0.000 0.321 17 F C -1.509 174.264 175.800 -0.045 0.000 1.065 17 F CA -1.820 56.153 58.000 -0.046 0.000 0.934 17 F CB 1.057 40.028 39.000 -0.047 0.000 1.215 17 F HN 0.426 nan 8.300 nan 0.000 0.471 18 P HA 0.335 nan 4.420 nan 0.000 0.286 18 P C -1.765 175.483 177.300 -0.087 0.000 1.293 18 P CA -0.577 62.612 63.100 0.149 0.000 0.770 18 P CB 0.804 32.559 31.700 0.091 0.000 1.206 19 K N 0.551 120.890 120.400 -0.102 0.000 2.443 19 K HA 0.341 4.663 4.320 0.003 0.000 0.252 19 K C -0.505 176.034 176.600 -0.103 0.000 0.933 19 K CA -0.812 55.355 56.287 -0.200 0.000 0.792 19 K CB 1.362 33.674 32.500 -0.314 0.000 1.185 19 K HN 0.243 nan 8.250 nan 0.000 0.425 20 N N 2.187 120.777 118.700 -0.183 0.000 2.395 20 N HA 0.017 4.758 4.740 0.003 0.000 0.246 20 N C 0.589 176.107 175.510 0.013 0.000 1.246 20 N CA 0.267 53.220 53.050 -0.162 0.000 0.879 20 N CB 0.664 38.815 38.487 -0.559 0.000 1.098 20 N HN 0.516 nan 8.380 nan 0.000 0.444 21 L N 0.469 121.793 121.223 0.167 0.000 2.541 21 L HA 0.387 4.729 4.340 0.003 0.000 0.187 21 L C 0.329 177.343 176.870 0.239 0.000 1.098 21 L CA 0.211 55.150 54.840 0.164 0.000 0.846 21 L CB 0.246 42.389 42.059 0.141 0.000 1.151 21 L HN 0.271 nan 8.230 nan 0.000 0.492 22 V N -0.306 119.804 119.914 0.328 0.000 3.098 22 V HA 0.244 4.366 4.120 0.003 0.000 0.294 22 V C -1.674 174.339 176.094 -0.136 0.000 1.351 22 V CA -0.517 61.879 62.300 0.160 0.000 0.999 22 V CB 2.377 34.197 31.823 -0.006 0.000 1.104 22 V HN 0.251 nan 8.190 nan 0.000 0.438 23 Q N 4.270 123.629 119.800 -0.734 0.000 2.296 23 Q HA 0.467 4.808 4.340 0.003 0.000 0.257 23 Q C -0.744 174.895 176.000 -0.602 0.000 0.942 23 Q CA -0.670 54.477 55.803 -1.093 0.000 0.939 23 Q CB 1.181 28.975 28.738 -1.573 0.000 1.198 23 Q HN 0.637 nan 8.270 nan 0.000 0.429 24 I N 4.290 124.527 120.570 -0.555 0.000 2.452 24 I HA 0.154 4.326 4.170 0.003 0.000 0.287 24 I C 0.153 175.960 176.117 -0.516 0.000 1.079 24 I CA 0.111 61.142 61.300 -0.448 0.000 1.387 24 I CB 0.427 38.188 38.000 -0.398 0.000 1.404 24 I HN 0.455 nan 8.210 nan 0.000 0.522 25 K N 4.091 124.336 120.400 -0.257 0.000 2.208 25 K HA 0.690 5.012 4.320 0.003 0.000 0.247 25 K C -0.568 176.048 176.600 0.027 0.000 0.953 25 K CA -0.587 55.626 56.287 -0.124 0.000 0.837 25 K CB 1.942 34.361 32.500 -0.136 0.000 1.131 25 K HN 0.580 nan 8.250 nan 0.000 0.431 26 S N 0.666 116.427 115.700 0.102 0.000 2.697 26 S HA 0.575 5.047 4.470 0.003 0.000 0.289 26 S C -0.707 173.915 174.600 0.036 0.000 1.149 26 S CA -0.963 57.294 58.200 0.095 0.000 0.850 26 S CB 1.239 64.530 63.200 0.152 0.000 1.151 26 S HN 0.512 nan 8.310 nan 0.000 0.491 33 K N 2.531 122.906 120.400 -0.041 0.000 2.436 33 K HA 0.614 4.936 4.320 0.003 0.000 0.275 33 K C -1.109 175.409 176.600 -0.138 0.000 0.999 33 K CA -0.066 56.163 56.287 -0.096 0.000 0.980 33 K CB 0.541 32.999 32.500 -0.070 0.000 0.919 33 K HN 0.409 nan 8.250 nan 0.000 0.484 34 V N 4.856 124.581 119.914 -0.315 0.000 2.925 34 V HA 0.529 4.651 4.120 0.003 0.000 0.311 34 V C -1.427 174.236 176.094 -0.720 0.000 1.104 34 V CA -0.787 61.279 62.300 -0.389 0.000 0.954 34 V CB 1.411 32.974 31.823 -0.433 0.000 1.022 34 V HN 0.712 nan 8.190 nan 0.000 0.427 35 F N 3.598 123.343 119.950 -0.341 0.000 2.482 35 F HA 0.649 5.178 4.527 0.003 0.000 0.331 35 F C -0.503 175.117 175.800 -0.300 0.000 1.115 35 F CA -0.651 57.207 58.000 -0.237 0.000 0.955 35 F CB 1.452 40.406 39.000 -0.077 0.000 1.136 35 F HN 0.330 nan 8.300 nan 0.000 0.452 36 Y N 1.086 121.494 120.300 0.178 0.000 2.342 36 Y HA 0.604 5.156 4.550 0.002 0.000 0.334 36 Y C 0.346 176.343 175.900 0.161 0.000 1.067 36 Y CA -0.622 57.559 58.100 0.135 0.000 1.128 36 Y CB 1.840 40.340 38.460 0.067 0.000 1.200 36 Y HN 0.608 nan 8.280 nan 0.000 0.464 37 S N 3.069 118.965 115.700 0.326 0.000 2.697 37 S HA 0.891 5.363 4.470 0.003 0.000 0.289 37 S C -1.074 173.729 174.600 0.338 0.000 1.149 37 S CA -0.989 57.375 58.200 0.274 0.000 0.850 37 S CB 1.897 65.210 63.200 0.188 0.000 1.151 37 S HN 0.640 nan 8.310 nan 0.000 0.491 38 I N -0.822 119.926 120.570 0.297 0.000 2.686 38 I HA 0.772 4.944 4.170 0.003 0.000 0.295 38 I C -0.537 175.762 176.117 0.304 0.000 1.114 38 I CA -0.797 60.688 61.300 0.308 0.000 1.038 38 I CB 2.170 40.277 38.000 0.178 0.000 1.238 38 I HN 0.844 nan 8.210 nan 0.000 0.420 39 T N 0.905 115.694 114.554 0.391 0.000 2.927 39 T HA 0.956 5.307 4.350 0.003 0.000 0.286 39 T C 0.149 175.010 174.700 0.269 0.000 1.040 39 T CA -0.505 61.773 62.100 0.297 0.000 1.010 39 T CB 1.619 70.685 68.868 0.330 0.000 1.177 39 T HN 1.942 nan 8.240 nan 0.000 0.546 40 G N 0.413 109.345 108.800 0.219 0.000 2.576 40 G HA2 0.063 4.025 3.960 0.003 0.000 0.686 40 G HA3 0.063 4.025 3.960 0.003 0.000 0.686 40 G C -1.032 173.984 174.900 0.193 0.000 1.242 40 G CA -1.144 44.082 45.100 0.211 0.000 0.819 40 G HN 0.935 nan 8.290 nan 0.000 0.655 41 Q N 0.122 120.042 119.800 0.201 0.000 2.286 41 Q HA 0.394 4.735 4.340 0.003 0.000 0.290 41 Q C 1.484 177.680 176.000 0.328 0.000 1.049 41 Q CA 1.502 57.439 55.803 0.223 0.000 0.923 41 Q CB 0.844 29.705 28.738 0.205 0.000 1.183 41 Q HN 2.394 nan 8.270 nan 0.000 0.383 42 G N 0.948 109.901 108.800 0.256 0.000 2.232 42 G HA2 -0.305 3.657 3.960 0.003 0.000 0.226 42 G HA3 -0.305 3.657 3.960 0.003 0.000 0.226 42 G C 0.433 175.439 174.900 0.175 0.000 0.996 42 G CA 0.290 45.496 45.100 0.178 0.000 0.626 42 G HN 0.761 nan 8.290 nan 0.000 0.509 43 A N 0.620 123.554 122.820 0.191 0.000 2.284 43 A HA 0.562 4.884 4.320 0.003 0.000 0.219 43 A C 1.730 179.383 177.584 0.115 0.000 2.353 43 A CA 1.526 53.663 52.037 0.166 0.000 1.164 43 A CB -0.274 18.833 19.000 0.179 0.000 1.293 43 A HN 0.601 nan 8.150 nan 0.000 0.586 44 D N -0.051 120.418 120.400 0.117 0.000 2.366 44 D HA 0.105 4.746 4.640 0.003 0.000 0.205 44 D C 0.301 176.646 176.300 0.076 0.000 1.022 44 D CA 0.452 54.503 54.000 0.085 0.000 0.868 44 D CB 0.039 40.885 40.800 0.077 0.000 0.953 44 D HN 0.327 nan 8.370 nan 0.000 0.514 45 K N 0.937 121.396 120.400 0.097 0.000 2.164 45 K HA 0.437 4.759 4.320 0.003 0.000 0.258 45 K C -2.739 173.919 176.600 0.096 0.000 0.951 45 K CA -2.272 54.068 56.287 0.089 0.000 0.844 45 K CB 1.830 34.390 32.500 0.099 0.000 1.099 45 K HN -0.152 nan 8.250 nan 0.000 0.435 46 P HA -0.044 nan 4.420 nan 0.000 0.261 46 P C -2.437 174.930 177.300 0.112 0.000 1.173 46 P CA -0.664 62.480 63.100 0.074 0.000 0.760 46 P CB -0.223 31.510 31.700 0.055 0.000 0.783 47 P HA 0.030 nan 4.420 nan 0.000 0.280 47 P C -0.402 176.924 177.300 0.043 0.000 1.300 47 P CA 0.160 63.305 63.100 0.075 0.000 0.785 47 P CB 0.292 32.041 31.700 0.081 0.000 0.874 48 V N 3.574 123.506 119.914 0.029 0.000 2.655 48 V HA 0.307 4.429 4.120 0.003 0.000 0.300 48 V C 1.798 177.884 176.094 -0.013 0.000 1.044 48 V CA 1.478 63.792 62.300 0.022 0.000 1.095 48 V CB 0.028 31.866 31.823 0.025 0.000 0.952 48 V HN 0.972 nan 8.190 nan 0.000 0.485 49 G N 3.218 112.014 108.800 -0.008 0.000 2.179 49 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 49 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 49 G C 0.576 175.409 174.900 -0.111 0.000 0.977 49 G CA 0.374 45.456 45.100 -0.031 0.000 0.641 49 G HN 0.659 nan 8.290 nan 0.000 0.533 50 V N -0.485 119.303 119.914 -0.211 0.000 2.255 50 V HA 0.094 4.216 4.120 0.003 0.000 0.247 50 V C 1.451 177.173 176.094 -0.621 0.000 1.051 50 V CA 2.012 64.020 62.300 -0.487 0.000 1.018 50 V CB -0.556 30.809 31.823 -0.762 0.000 0.641 50 V HN 0.318 nan 8.190 nan 0.000 0.445 51 F N 0.602 120.474 119.950 -0.130 0.000 2.421 51 F HA 0.680 5.208 4.527 0.002 0.000 0.337 51 F C 0.080 175.873 175.800 -0.013 0.000 1.105 51 F CA -1.111 56.845 58.000 -0.074 0.000 1.049 51 F CB 1.000 39.933 39.000 -0.112 0.000 1.139 51 F HN 0.022 nan 8.300 nan 0.000 0.479 52 I N 1.258 121.942 120.570 0.190 0.000 2.892 52 I HA 0.701 4.873 4.170 0.003 0.000 0.306 52 I C -1.535 174.680 176.117 0.163 0.000 1.078 52 I CA -1.026 60.365 61.300 0.151 0.000 1.032 52 I CB 2.685 40.749 38.000 0.107 0.000 1.229 52 I HN 0.617 nan 8.210 nan 0.000 0.435 53 I N 2.239 122.903 120.570 0.156 0.000 2.509 53 I HA 0.358 4.530 4.170 0.003 0.000 0.293 53 I C -0.328 175.892 176.117 0.173 0.000 1.020 53 I CA -0.511 60.884 61.300 0.158 0.000 1.088 53 I CB 2.107 40.195 38.000 0.147 0.000 1.267 53 I HN 0.725 nan 8.210 nan 0.000 0.430 54 E N 6.332 126.641 120.200 0.183 0.000 2.217 54 E HA 0.151 4.502 4.350 0.003 0.000 0.279 54 E C 0.699 177.439 176.600 0.232 0.000 1.068 54 E CA -0.119 56.396 56.400 0.192 0.000 0.882 54 E CB 0.933 30.756 29.700 0.204 0.000 1.039 54 E HN 0.533 nan 8.360 nan 0.000 0.418 55 R N 2.526 123.178 120.500 0.253 0.000 2.191 55 R HA -0.302 4.040 4.340 0.003 0.000 0.248 55 R C 1.518 178.009 176.300 0.318 0.000 1.127 55 R CA 2.242 58.543 56.100 0.335 0.000 0.943 55 R CB -0.085 30.451 30.300 0.393 0.000 0.891 55 R HN 0.588 nan 8.270 nan 0.000 0.439 56 E N -1.252 119.065 120.200 0.196 0.000 2.140 56 E HA -0.074 4.278 4.350 0.003 0.000 0.191 56 E C 2.047 178.728 176.600 0.134 0.000 0.973 56 E CA 1.416 57.837 56.400 0.035 0.000 0.829 56 E CB 0.143 29.830 29.700 -0.021 0.000 0.781 56 E HN 0.530 nan 8.360 nan 0.000 0.466 57 T N -2.429 112.208 114.554 0.138 0.000 2.978 57 T HA 0.095 4.447 4.350 0.003 0.000 0.262 57 T C 1.686 176.248 174.700 -0.230 0.000 1.063 57 T CA 0.647 62.776 62.100 0.047 0.000 1.140 57 T CB 0.078 69.092 68.868 0.243 0.000 0.886 57 T HN 0.253 nan 8.240 nan 0.000 0.470 58 G N 0.650 109.303 108.800 -0.245 0.000 2.176 58 G HA2 -0.236 3.726 3.960 0.003 0.000 0.252 58 G HA3 -0.236 3.726 3.960 0.003 0.000 0.252 58 G C -0.198 174.407 174.900 -0.491 0.000 1.024 58 G CA -0.133 44.458 45.100 -0.848 0.000 0.755 58 G HN 0.671 nan 8.290 nan 0.000 0.507 59 W N -0.211 120.985 121.300 -0.173 0.000 2.481 59 W HA 0.574 5.235 4.660 0.002 0.000 0.320 59 W C 0.603 177.088 176.519 -0.058 0.000 1.209 59 W CA -1.159 56.124 57.345 -0.103 0.000 1.400 59 W CB 0.567 29.994 29.460 -0.055 0.000 1.361 59 W HN 0.182 nan 8.180 nan 0.000 0.456 60 L N 6.359 127.723 121.223 0.234 0.000 2.361 60 L HA 0.258 4.600 4.340 0.003 0.000 0.278 60 L C -0.307 176.706 176.870 0.237 0.000 1.113 60 L CA 0.017 54.961 54.840 0.172 0.000 0.849 60 L CB -0.154 41.941 42.059 0.061 0.000 1.155 60 L HN 0.316 nan 8.230 nan 0.000 0.452 61 K N 3.595 124.123 120.400 0.212 0.000 2.385 61 K HA 0.613 4.935 4.320 0.003 0.000 0.248 61 K C -1.514 175.229 176.600 0.239 0.000 0.955 61 K CA -0.948 55.447 56.287 0.181 0.000 0.816 61 K CB 2.794 35.363 32.500 0.115 0.000 1.250 61 K HN 0.388 nan 8.250 nan 0.000 0.434 62 V N 1.916 121.952 119.914 0.204 0.000 2.483 62 V HA 0.215 4.337 4.120 0.003 0.000 0.295 62 V C 0.783 176.961 176.094 0.140 0.000 1.035 62 V CA 0.043 62.410 62.300 0.111 0.000 0.896 62 V CB 1.453 33.356 31.823 0.135 0.000 0.986 62 V HN 1.027 nan 8.190 nan 0.000 0.447 63 T N 2.644 117.202 114.554 0.007 0.000 3.014 63 T HA 0.264 4.616 4.350 0.003 0.000 0.250 63 T C 0.351 174.993 174.700 -0.096 0.000 1.060 63 T CA 0.583 62.729 62.100 0.076 0.000 1.040 63 T CB -0.044 68.803 68.868 -0.036 0.000 0.971 63 T HN 0.883 nan 8.240 nan 0.000 0.497 64 Q N -0.089 119.525 119.800 -0.309 0.000 2.590 64 Q HA 0.595 4.936 4.340 0.003 0.000 0.295 64 Q C -3.395 172.291 176.000 -0.522 0.000 0.973 64 Q CA -2.543 52.804 55.803 -0.759 0.000 0.768 64 Q CB 0.831 29.299 28.738 -0.450 0.000 1.479 64 Q HN -0.100 nan 8.270 nan 0.000 0.419 65 P HA 0.094 nan 4.420 nan 0.000 0.265 65 P C -0.850 176.406 177.300 -0.073 0.000 1.193 65 P CA 0.253 63.270 63.100 -0.139 0.000 0.765 65 P CB 0.392 32.017 31.700 -0.126 0.000 0.823 66 L N 2.499 123.738 121.223 0.027 0.000 2.387 66 L HA 0.509 4.851 4.340 0.003 0.000 0.266 66 L C 0.541 177.456 176.870 0.075 0.000 1.059 66 L CA -0.305 54.581 54.840 0.076 0.000 0.801 66 L CB 0.771 42.935 42.059 0.174 0.000 1.223 66 L HN 0.289 nan 8.230 nan 0.000 0.456 67 D N 0.448 120.903 120.400 0.092 0.000 2.421 67 D HA 0.146 4.787 4.640 0.003 0.000 0.254 67 D C 0.560 176.890 176.300 0.049 0.000 1.238 67 D CA -0.489 53.545 54.000 0.056 0.000 0.919 67 D CB 1.224 42.045 40.800 0.034 0.000 1.152 67 D HN 0.379 nan 8.370 nan 0.000 0.552 68 R N 2.179 122.702 120.500 0.039 0.000 2.249 68 R HA -0.141 4.200 4.340 0.003 0.000 0.230 68 R C 0.360 176.654 176.300 -0.011 0.000 1.121 68 R CA 1.327 57.434 56.100 0.013 0.000 0.997 68 R CB 0.444 30.752 30.300 0.014 0.000 0.867 68 R HN 0.324 nan 8.270 nan 0.000 0.465 69 E N -0.947 119.251 120.200 -0.003 0.000 2.400 69 E HA 0.092 4.444 4.350 0.003 0.000 0.195 69 E C 1.208 177.801 176.600 -0.012 0.000 1.012 69 E CA 0.693 57.087 56.400 -0.009 0.000 0.875 69 E CB 0.476 30.173 29.700 -0.004 0.000 0.859 69 E HN 0.378 nan 8.360 nan 0.000 0.498 70 A N 0.214 123.030 122.820 -0.007 0.000 1.864 70 A HA 0.263 4.585 4.320 0.003 0.000 0.213 70 A C 0.639 178.200 177.584 -0.039 0.000 1.266 70 A CA 0.587 52.620 52.037 -0.005 0.000 0.612 70 A CB 0.236 19.248 19.000 0.020 0.000 0.940 70 A HN 0.132 nan 8.150 nan 0.000 0.463 71 I N -1.959 118.569 120.570 -0.070 0.000 2.533 71 I HA 0.517 4.689 4.170 0.003 0.000 0.290 71 I C 0.608 176.582 176.117 -0.237 0.000 1.056 71 I CA -0.183 60.981 61.300 -0.225 0.000 1.057 71 I CB 2.345 40.067 38.000 -0.464 0.000 1.240 71 I HN 0.228 nan 8.210 nan 0.000 0.423 72 A N 4.809 127.499 122.820 -0.217 0.000 2.055 72 A HA 0.287 4.608 4.320 0.003 0.000 0.205 72 A C 0.772 178.265 177.584 -0.152 0.000 1.235 72 A CA 0.457 52.418 52.037 -0.127 0.000 0.822 72 A CB 0.310 19.266 19.000 -0.074 0.000 0.903 72 A HN 0.595 nan 8.150 nan 0.000 0.473 73 K N -0.226 120.032 120.400 -0.237 0.000 2.376 73 K HA 0.561 4.883 4.320 0.003 0.000 0.257 73 K C -1.997 174.418 176.600 -0.308 0.000 0.939 73 K CA -0.465 55.712 56.287 -0.183 0.000 0.809 73 K CB 1.021 33.461 32.500 -0.101 0.000 1.121 73 K HN 0.272 nan 8.250 nan 0.000 0.425 74 Y N 4.104 124.404 120.300 0.001 0.000 2.331 74 Y HA 0.399 4.950 4.550 0.002 0.000 0.338 74 Y C 0.015 175.853 175.900 -0.103 0.000 0.992 74 Y CA -0.859 57.230 58.100 -0.019 0.000 1.121 74 Y CB 1.320 39.755 38.460 -0.042 0.000 1.184 74 Y HN 0.309 nan 8.280 nan 0.000 0.469 75 I N 6.211 126.830 120.570 0.081 0.000 2.371 75 I HA 0.284 4.456 4.170 0.003 0.000 0.282 75 I C -0.806 175.301 176.117 -0.017 0.000 1.031 75 I CA -0.258 61.027 61.300 -0.026 0.000 1.180 75 I CB 0.485 38.483 38.000 -0.004 0.000 1.336 75 I HN 0.441 nan 8.210 nan 0.000 0.467 76 L N 5.974 127.116 121.223 -0.136 0.000 2.334 76 L HA 0.510 4.852 4.340 0.003 0.000 0.272 76 L C -1.100 175.612 176.870 -0.263 0.000 1.020 76 L CA -0.904 53.884 54.840 -0.086 0.000 0.812 76 L CB 1.532 43.526 42.059 -0.108 0.000 1.264 76 L HN 0.338 nan 8.230 nan 0.000 0.439 77 Y N -0.074 120.218 120.300 -0.014 0.000 2.364 77 Y HA 0.319 4.871 4.550 0.003 0.000 0.340 77 Y C 0.373 176.138 175.900 -0.225 0.000 0.975 77 Y CA -0.629 57.392 58.100 -0.132 0.000 1.089 77 Y CB 2.215 40.590 38.460 -0.142 0.000 1.192 77 Y HN 0.554 nan 8.280 nan 0.000 0.454 78 S N 3.007 118.628 115.700 -0.131 0.000 2.585 78 S HA 0.517 4.989 4.470 0.003 0.000 0.277 78 S C -0.956 173.468 174.600 -0.294 0.000 1.241 78 S CA -0.753 57.397 58.200 -0.084 0.000 1.041 78 S CB 0.768 63.975 63.200 0.011 0.000 0.987 78 S HN 0.639 nan 8.310 nan 0.000 0.512 79 H N 0.348 119.516 119.070 0.163 0.000 2.600 79 H HA 0.646 5.204 4.556 0.003 0.000 0.357 79 H C -0.769 174.623 175.328 0.106 0.000 1.106 79 H CA -0.716 55.404 56.048 0.119 0.000 1.193 79 H CB 1.972 31.788 29.762 0.091 0.000 1.594 79 H HN 0.893 nan 8.280 nan 0.000 0.526 80 A N 3.283 126.180 122.820 0.129 0.000 2.291 80 A HA 0.548 4.870 4.320 0.003 0.000 0.311 80 A C -0.630 176.934 177.584 -0.032 0.000 1.224 80 A CA -0.583 51.420 52.037 -0.057 0.000 0.821 80 A CB 0.679 19.621 19.000 -0.098 0.000 1.172 80 A HN 0.369 nan 8.150 nan 0.000 0.494 81 V N 2.727 122.624 119.914 -0.028 0.000 2.540 81 V HA 0.508 4.630 4.120 0.003 0.000 0.302 81 V C 0.689 176.834 176.094 0.085 0.000 1.035 81 V CA -0.397 61.923 62.300 0.034 0.000 0.873 81 V CB 1.904 33.755 31.823 0.047 0.000 0.992 81 V HN 1.094 nan 8.190 nan 0.000 0.428 82 S N 2.829 118.567 115.700 0.063 0.000 2.600 82 S HA 0.113 4.585 4.470 0.003 0.000 0.265 82 S C 1.297 175.993 174.600 0.160 0.000 1.325 82 S CA 0.102 58.362 58.200 0.101 0.000 1.002 82 S CB 1.048 64.275 63.200 0.044 0.000 0.921 82 S HN 0.929 nan 8.310 nan 0.000 0.554 83 S N 0.928 116.767 115.700 0.231 0.000 2.500 83 S HA -0.110 4.362 4.470 0.003 0.000 0.239 83 S C 0.958 175.568 174.600 0.017 0.000 0.989 83 S CA 1.077 59.373 58.200 0.160 0.000 0.951 83 S CB -0.879 62.487 63.200 0.277 0.000 0.759 83 S HN 0.835 nan 8.310 nan 0.000 0.523 84 N N 0.694 119.410 118.700 0.026 0.000 2.280 84 N HA 0.322 5.064 4.740 0.003 0.000 0.192 84 N C 0.870 176.371 175.510 -0.014 0.000 1.109 84 N CA 0.234 53.284 53.050 -0.001 0.000 0.855 84 N CB 0.488 38.979 38.487 0.008 0.000 0.974 84 N HN 0.552 nan 8.380 nan 0.000 0.482 85 G N 0.757 109.548 108.800 -0.016 0.000 2.144 85 G HA2 -0.180 3.782 3.960 0.003 0.000 0.218 85 G HA3 -0.180 3.782 3.960 0.003 0.000 0.218 85 G C -0.507 174.387 174.900 -0.010 0.000 0.988 85 G CA -0.422 44.662 45.100 -0.026 0.000 0.659 85 G HN 0.151 nan 8.290 nan 0.000 0.522 86 E N 0.263 120.464 120.200 0.003 0.000 2.191 86 E HA 0.637 4.989 4.350 0.003 0.000 0.278 86 E C 0.531 177.139 176.600 0.014 0.000 0.972 86 E CA 0.023 56.427 56.400 0.006 0.000 0.804 86 E CB 1.586 31.289 29.700 0.006 0.000 1.110 86 E HN 0.785 nan 8.360 nan 0.000 0.394 87 A N 2.682 125.513 122.820 0.018 0.000 2.484 87 A HA 0.116 4.438 4.320 0.003 0.000 0.268 87 A C 1.351 178.946 177.584 0.019 0.000 1.114 87 A CA -0.032 52.024 52.037 0.031 0.000 0.780 87 A CB -0.149 18.880 19.000 0.049 0.000 1.061 87 A HN 0.522 nan 8.150 nan 0.000 0.505 88 V N 0.405 120.325 119.914 0.009 0.000 2.788 88 V HA 0.144 4.266 4.120 0.003 0.000 0.251 88 V C 0.458 176.557 176.094 0.009 0.000 1.068 88 V CA 1.365 63.665 62.300 0.001 0.000 1.090 88 V CB -0.770 31.042 31.823 -0.018 0.000 0.710 88 V HN 0.772 nan 8.190 nan 0.000 0.467 89 E N 0.124 120.335 120.200 0.019 0.000 2.340 89 E HA 0.409 4.761 4.350 0.003 0.000 0.273 89 E C -1.411 175.210 176.600 0.035 0.000 0.891 89 E CA -0.918 55.497 56.400 0.025 0.000 0.757 89 E CB 1.622 31.339 29.700 0.027 0.000 1.231 89 E HN 0.328 nan 8.360 nan 0.000 0.439 90 D N 2.246 122.664 120.400 0.030 0.000 2.406 90 D HA 0.039 4.680 4.640 0.003 0.000 0.234 90 D C -2.331 173.987 176.300 0.030 0.000 1.196 90 D CA -0.346 53.673 54.000 0.032 0.000 0.881 90 D CB 0.066 40.880 40.800 0.024 0.000 1.205 90 D HN 0.037 nan 8.370 nan 0.000 0.453 91 P HA 0.009 nan 4.420 nan 0.000 0.266 91 P C -0.613 176.737 177.300 0.083 0.000 1.215 91 P CA 0.054 63.111 63.100 -0.072 0.000 0.763 91 P CB 0.345 31.955 31.700 -0.149 0.000 0.806 92 M N 3.150 122.771 119.600 0.036 0.000 2.120 92 M HA 0.191 4.673 4.480 0.003 0.000 0.354 92 M C 0.297 176.573 176.300 -0.039 0.000 1.287 92 M CA -0.412 54.914 55.300 0.044 0.000 1.103 92 M CB 0.577 33.169 32.600 -0.012 0.000 1.623 92 M HN 0.288 nan 8.290 nan 0.000 0.471 93 E N 5.345 125.438 120.200 -0.178 0.000 2.392 93 E HA 0.219 4.571 4.350 0.003 0.000 0.264 93 E C -1.518 174.831 176.600 -0.419 0.000 1.024 93 E CA -0.119 55.821 56.400 -0.767 0.000 0.903 93 E CB 0.664 29.892 29.700 -0.786 0.000 0.963 93 E HN 0.822 nan 8.360 nan 0.000 0.432 94 I N 5.148 125.460 120.570 -0.430 0.000 2.521 94 I HA 0.145 4.317 4.170 0.003 0.000 0.277 94 I C -0.798 175.170 176.117 -0.249 0.000 1.054 94 I CA -0.927 60.213 61.300 -0.268 0.000 1.117 94 I CB 1.642 39.510 38.000 -0.220 0.000 1.217 94 I HN 0.272 nan 8.210 nan 0.000 0.469 95 V N 6.738 126.535 119.914 -0.195 0.000 2.508 95 V HA 0.295 4.416 4.120 0.003 0.000 0.281 95 V C 0.271 176.296 176.094 -0.115 0.000 1.041 95 V CA -0.030 62.188 62.300 -0.138 0.000 1.016 95 V CB 0.798 32.559 31.823 -0.103 0.000 0.984 95 V HN 0.464 nan 8.190 nan 0.000 0.478 96 I N 4.726 125.240 120.570 -0.093 0.000 2.382 96 I HA 0.346 4.518 4.170 0.003 0.000 0.285 96 I C 0.382 176.531 176.117 0.053 0.000 1.007 96 I CA -0.312 60.956 61.300 -0.053 0.000 1.142 96 I CB 1.966 39.850 38.000 -0.192 0.000 1.289 96 I HN 0.719 nan 8.210 nan 0.000 0.453 97 T N 3.214 117.791 114.554 0.039 0.000 2.799 97 T HA 0.512 4.864 4.350 0.003 0.000 0.286 97 T C -0.159 174.596 174.700 0.091 0.000 0.973 97 T CA -0.708 61.417 62.100 0.042 0.000 1.035 97 T CB 1.484 70.356 68.868 0.007 0.000 0.932 97 T HN 0.173 nan 8.240 nan 0.000 0.469 98 V N 5.089 125.064 119.914 0.101 0.000 2.427 98 V HA 0.339 4.460 4.120 0.003 0.000 0.268 98 V C 1.320 177.451 176.094 0.062 0.000 1.046 98 V CA -0.609 61.766 62.300 0.125 0.000 0.970 98 V CB 0.267 32.178 31.823 0.146 0.000 1.001 98 V HN 1.182 nan 8.190 nan 0.000 0.476 99 T N 1.023 115.613 114.554 0.060 0.000 2.899 99 T HA 0.358 4.710 4.350 0.003 0.000 0.284 99 T C -0.295 174.423 174.700 0.030 0.000 1.004 99 T CA -0.757 61.362 62.100 0.031 0.000 1.043 99 T CB 1.487 70.370 68.868 0.025 0.000 1.013 99 T HN 0.592 nan 8.240 nan 0.000 0.518 100 D N 0.719 121.125 120.400 0.011 0.000 2.304 100 D HA 0.268 4.910 4.640 0.003 0.000 0.247 100 D C -0.392 175.915 176.300 0.012 0.000 1.089 100 D CA -0.192 53.813 54.000 0.008 0.000 0.910 100 D CB 0.775 41.570 40.800 -0.008 0.000 1.199 100 D HN 0.381 nan 8.370 nan 0.000 0.426 101 Q N 1.669 121.478 119.800 0.015 0.000 2.345 101 Q HA 0.260 4.602 4.340 0.003 0.000 0.268 101 Q C -0.678 175.327 176.000 0.009 0.000 1.054 101 Q CA -0.834 54.978 55.803 0.015 0.000 0.835 101 Q CB 1.423 30.174 28.738 0.021 0.000 1.339 101 Q HN 0.410 nan 8.270 nan 0.000 0.447 102 N N 2.447 121.153 118.700 0.009 0.000 2.671 102 N HA -0.034 4.707 4.740 0.003 0.000 0.274 102 N C -0.598 174.914 175.510 0.004 0.000 1.188 102 N CA 0.176 53.230 53.050 0.006 0.000 1.065 102 N CB 0.112 38.604 38.487 0.010 0.000 1.415 102 N HN 0.424 nan 8.380 nan 0.000 0.511 103 D N 0.106 120.507 120.400 0.003 0.000 2.540 103 D HA 0.078 4.720 4.640 0.003 0.000 0.229 103 D C -0.662 175.638 176.300 -0.001 0.000 1.250 103 D CA -0.199 53.803 54.000 0.003 0.000 0.817 103 D CB -0.375 40.429 40.800 0.008 0.000 1.060 103 D HN 0.190 nan 8.370 nan 0.000 0.508 104 N N 1.242 119.938 118.700 -0.006 0.000 2.342 104 N HA 0.269 5.011 4.740 0.003 0.000 0.293 104 N C -0.285 175.214 175.510 -0.019 0.000 1.026 104 N CA -0.594 52.450 53.050 -0.011 0.000 0.857 104 N CB 2.581 41.060 38.487 -0.012 0.000 1.256 104 N HN 0.193 nan 8.380 nan 0.000 0.484 105 R N 1.034 121.522 120.500 -0.020 0.000 2.459 105 R HA 0.528 4.870 4.340 0.003 0.000 0.281 105 R C -2.680 173.587 176.300 -0.055 0.000 1.050 105 R CA -1.390 54.690 56.100 -0.033 0.000 1.055 105 R CB -0.013 30.275 30.300 -0.020 0.000 1.045 105 R HN 0.160 nan 8.270 nan 0.000 0.495 106 P HA -0.067 nan 4.420 nan 0.000 0.269 106 P C -1.154 176.062 177.300 -0.140 0.000 1.211 106 P CA 0.256 63.259 63.100 -0.161 0.000 0.781 106 P CB 0.416 31.953 31.700 -0.271 0.000 0.877 107 E N 0.407 120.516 120.200 -0.151 0.000 2.278 107 E HA 0.343 4.695 4.350 0.003 0.000 0.272 107 E C -0.946 175.628 176.600 -0.044 0.000 0.890 107 E CA -0.522 55.848 56.400 -0.051 0.000 0.770 107 E CB 0.845 30.554 29.700 0.014 0.000 1.212 107 E HN 0.225 nan 8.360 nan 0.000 0.415 108 F N 1.365 121.412 119.950 0.161 0.000 2.518 108 F HA -0.002 4.527 4.527 0.003 0.000 0.359 108 F C 2.197 178.141 175.800 0.241 0.000 1.118 108 F CA 0.408 58.587 58.000 0.299 0.000 1.287 108 F CB 0.842 40.106 39.000 0.440 0.000 1.132 108 F HN 0.545 nan 8.300 nan 0.000 0.587 109 T N -1.050 113.813 114.554 0.515 0.000 2.962 109 T HA -0.060 4.292 4.350 0.003 0.000 0.270 109 T C 0.361 175.096 174.700 0.059 0.000 1.088 109 T CA 0.829 63.085 62.100 0.261 0.000 1.127 109 T CB -0.239 68.798 68.868 0.281 0.000 0.883 109 T HN 0.614 nan 8.240 nan 0.000 0.493 110 Q N -0.308 119.390 119.800 -0.170 0.000 2.451 110 Q HA 0.442 4.784 4.340 0.003 0.000 0.281 110 Q C 0.023 175.776 176.000 -0.412 0.000 1.099 110 Q CA -0.719 54.768 55.803 -0.527 0.000 0.806 110 Q CB 2.220 30.290 28.738 -1.113 0.000 1.419 110 Q HN 0.215 nan 8.270 nan 0.000 0.427 111 E N -0.043 120.004 120.200 -0.255 0.000 2.299 111 E HA 0.053 4.404 4.350 0.003 0.000 0.193 111 E C -0.234 176.266 176.600 -0.167 0.000 0.998 111 E CA 0.511 56.841 56.400 -0.118 0.000 0.851 111 E CB 0.742 30.410 29.700 -0.054 0.000 0.795 111 E HN 0.161 nan 8.360 nan 0.000 0.492 112 V N 1.776 121.514 119.914 -0.293 0.000 2.488 112 V HA 0.236 4.358 4.120 0.003 0.000 0.293 112 V C -1.013 174.897 176.094 -0.305 0.000 1.027 112 V CA -0.701 61.480 62.300 -0.198 0.000 0.862 112 V CB 0.759 32.517 31.823 -0.108 0.000 1.008 112 V HN 0.012 nan 8.190 nan 0.000 0.428 113 F N 2.135 122.034 119.950 -0.085 0.000 2.385 113 F HA 0.568 5.097 4.527 0.003 0.000 0.336 113 F C 0.847 176.603 175.800 -0.073 0.000 1.100 113 F CA -0.506 57.452 58.000 -0.070 0.000 1.116 113 F CB 1.039 39.987 39.000 -0.086 0.000 1.166 113 F HN 0.415 nan 8.300 nan 0.000 0.511 114 E N 1.104 121.371 120.200 0.112 0.000 2.187 114 E HA 0.638 4.989 4.350 0.003 0.000 0.268 114 E C -0.144 176.479 176.600 0.038 0.000 0.896 114 E CA -0.743 55.684 56.400 0.046 0.000 0.766 114 E CB 2.261 31.972 29.700 0.018 0.000 1.142 114 E HN 0.820 nan 8.360 nan 0.000 0.408 115 G N 0.793 109.596 108.800 0.005 0.000 2.949 115 G HA2 0.694 4.656 3.960 0.003 0.000 0.285 115 G HA3 0.694 4.656 3.960 0.003 0.000 0.285 115 G C -1.044 173.860 174.900 0.007 0.000 1.395 115 G CA -0.675 44.422 45.100 -0.005 0.000 0.901 115 G HN 0.489 nan 8.290 nan 0.000 0.519 116 S N -2.350 113.362 115.700 0.020 0.000 2.543 116 S HA 0.692 5.164 4.470 0.003 0.000 0.274 116 S C -1.687 172.950 174.600 0.061 0.000 1.149 116 S CA -0.644 57.585 58.200 0.048 0.000 0.866 116 S CB 1.626 64.851 63.200 0.042 0.000 1.111 116 S HN 1.825 nan 8.310 nan 0.000 0.457 117 V N 1.294 121.264 119.914 0.093 0.000 2.851 117 V HA 0.837 4.959 4.120 0.003 0.000 0.307 117 V C 0.037 176.187 176.094 0.094 0.000 1.129 117 V CA -0.173 62.187 62.300 0.099 0.000 0.932 117 V CB 1.641 33.556 31.823 0.153 0.000 1.024 117 V HN 1.829 nan 8.190 nan 0.000 0.426 118 A N 3.993 126.854 122.820 0.069 0.000 2.498 118 A HA 0.329 4.651 4.320 0.003 0.000 0.239 118 A C 1.131 178.756 177.584 0.068 0.000 1.068 118 A CA 0.592 52.665 52.037 0.059 0.000 0.766 118 A CB 0.158 19.183 19.000 0.042 0.000 1.003 118 A HN 1.248 nan 8.150 nan 0.000 0.497 119 E N 2.444 122.686 120.200 0.069 0.000 2.265 119 E HA -0.117 4.235 4.350 0.003 0.000 0.196 119 E C 1.309 177.938 176.600 0.048 0.000 0.996 119 E CA 1.238 57.681 56.400 0.073 0.000 0.832 119 E CB -0.233 29.512 29.700 0.075 0.000 0.756 119 E HN 0.677 nan 8.360 nan 0.000 0.491 120 G N 1.287 110.110 108.800 0.038 0.000 2.623 120 G HA2 0.149 4.111 3.960 0.003 0.000 0.214 120 G HA3 0.149 4.111 3.960 0.003 0.000 0.214 120 G C 0.726 175.638 174.900 0.020 0.000 1.138 120 G CA 0.112 45.228 45.100 0.026 0.000 0.794 120 G HN 0.462 nan 8.290 nan 0.000 0.535 121 A N 0.599 123.434 122.820 0.024 0.000 2.608 121 A HA 0.356 4.678 4.320 0.003 0.000 0.239 121 A C 0.843 178.430 177.584 0.004 0.000 1.018 121 A CA 0.451 52.499 52.037 0.018 0.000 0.766 121 A CB -0.165 18.853 19.000 0.030 0.000 0.928 121 A HN 1.166 nan 8.150 nan 0.000 0.512 122 V N 1.067 120.981 119.914 -0.000 0.000 2.834 122 V HA 0.535 4.657 4.120 0.003 0.000 0.301 122 V C -2.454 173.628 176.094 -0.021 0.000 1.066 122 V CA -2.403 59.890 62.300 -0.011 0.000 1.052 122 V CB 0.566 32.384 31.823 -0.008 0.000 1.021 122 V HN 0.723 nan 8.190 nan 0.000 0.480 123 P HA 0.215 nan 4.420 nan 0.000 0.261 123 P C 0.924 178.206 177.300 -0.031 0.000 1.165 123 P CA 2.092 65.162 63.100 -0.049 0.000 0.759 123 P CB 0.377 32.043 31.700 -0.056 0.000 0.772 124 G N 1.366 110.150 108.800 -0.027 0.000 2.176 124 G HA2 -0.197 3.765 3.960 0.003 0.000 0.232 124 G HA3 -0.197 3.765 3.960 0.003 0.000 0.232 124 G C 0.284 175.183 174.900 -0.003 0.000 0.986 124 G CA -0.140 44.952 45.100 -0.014 0.000 0.643 124 G HN 0.592 nan 8.290 nan 0.000 0.522 125 T N 2.283 116.839 114.554 0.002 0.000 2.832 125 T HA 0.514 4.866 4.350 0.003 0.000 0.296 125 T C 0.700 175.416 174.700 0.027 0.000 0.968 125 T CA 0.517 62.626 62.100 0.014 0.000 1.107 125 T CB 1.205 70.083 68.868 0.017 0.000 0.916 125 T HN 0.313 nan 8.240 nan 0.000 0.517 126 S N 2.512 118.223 115.700 0.018 0.000 2.548 126 S HA 0.190 4.661 4.470 0.003 0.000 0.277 126 S C 1.196 175.810 174.600 0.023 0.000 1.315 126 S CA -0.837 57.371 58.200 0.014 0.000 1.050 126 S CB 1.166 64.365 63.200 -0.002 0.000 0.918 126 S HN 0.531 nan 8.310 nan 0.000 0.497 127 V N 2.762 122.689 119.914 0.021 0.000 2.911 127 V HA 0.324 4.446 4.120 0.003 0.000 0.237 127 V C 0.377 176.461 176.094 -0.016 0.000 1.156 127 V CA 0.741 63.054 62.300 0.021 0.000 1.180 127 V CB -0.283 31.564 31.823 0.040 0.000 0.932 127 V HN 0.935 nan 8.190 nan 0.000 0.483 128 M N -1.016 118.555 119.600 -0.049 0.000 3.147 128 M HA 0.524 5.006 4.480 0.003 0.000 0.276 128 M C -1.672 174.561 176.300 -0.112 0.000 1.211 128 M CA -0.835 54.427 55.300 -0.064 0.000 0.820 128 M CB 2.322 34.881 32.600 -0.067 0.000 1.621 128 M HN -0.108 nan 8.290 nan 0.000 0.507 129 K N 1.900 122.217 120.400 -0.137 0.000 2.565 129 K HA 0.631 4.953 4.320 0.003 0.000 0.249 129 K C -1.544 174.831 176.600 -0.375 0.000 0.958 129 K CA -0.715 55.438 56.287 -0.225 0.000 0.806 129 K CB 2.348 34.757 32.500 -0.152 0.000 1.194 129 K HN 0.777 nan 8.250 nan 0.000 0.434 130 V N 0.523 120.071 119.914 -0.611 0.000 2.644 130 V HA 0.668 4.789 4.120 0.003 0.000 0.295 130 V C -0.490 175.229 176.094 -0.626 0.000 1.053 130 V CA -0.370 61.275 62.300 -1.091 0.000 0.987 130 V CB 1.470 32.667 31.823 -1.042 0.000 1.006 130 V HN 0.700 nan 8.190 nan 0.000 0.472 131 S N 2.482 118.022 115.700 -0.266 0.000 2.521 131 S HA 0.914 5.386 4.470 0.003 0.000 0.295 131 S C -0.161 174.687 174.600 0.413 0.000 1.098 131 S CA -0.185 58.095 58.200 0.134 0.000 0.999 131 S CB 1.641 64.939 63.200 0.164 0.000 1.034 131 S HN 1.541 nan 8.310 nan 0.000 0.483 132 A N 1.946 124.960 122.820 0.322 0.000 2.423 132 A HA 0.945 5.267 4.320 0.003 0.000 0.304 132 A C -0.082 177.499 177.584 -0.005 0.000 1.104 132 A CA -0.842 51.169 52.037 -0.044 0.000 0.757 132 A CB 1.287 19.928 19.000 -0.598 0.000 1.313 132 A HN 0.815 nan 8.150 nan 0.000 0.423 133 T N -1.268 113.258 114.554 -0.046 0.000 2.930 133 T HA 0.758 5.109 4.350 0.003 0.000 0.290 133 T C -1.389 173.272 174.700 -0.064 0.000 1.052 133 T CA -0.645 61.440 62.100 -0.025 0.000 1.017 133 T CB 2.051 70.927 68.868 0.013 0.000 1.137 133 T HN 0.571 nan 8.240 nan 0.000 0.511 134 D N -0.516 119.857 120.400 -0.046 0.000 2.970 134 D HA 0.475 5.117 4.640 0.003 0.000 0.230 134 D C 0.484 176.767 176.300 -0.028 0.000 1.276 134 D CA -0.644 53.327 54.000 -0.049 0.000 0.910 134 D CB 2.235 42.996 40.800 -0.065 0.000 1.590 134 D HN 0.668 nan 8.370 nan 0.000 0.551 135 A N 3.436 126.242 122.820 -0.022 0.000 2.167 135 A HA 0.052 4.374 4.320 0.003 0.000 0.214 135 A C 0.684 178.259 177.584 -0.014 0.000 1.151 135 A CA 0.586 52.615 52.037 -0.014 0.000 0.735 135 A CB 0.009 19.003 19.000 -0.010 0.000 0.802 135 A HN 0.521 nan 8.150 nan 0.000 0.467 136 D N 0.215 120.605 120.400 -0.016 0.000 2.414 136 D HA 0.180 4.822 4.640 0.003 0.000 0.259 136 D C -0.275 176.014 176.300 -0.019 0.000 1.269 136 D CA -0.313 53.678 54.000 -0.015 0.000 1.028 136 D CB 0.160 40.953 40.800 -0.012 0.000 1.093 136 D HN 0.097 nan 8.370 nan 0.000 0.545 137 D N 0.141 120.527 120.400 -0.024 0.000 2.402 137 D HA 0.004 4.646 4.640 0.003 0.000 0.235 137 D C 0.322 176.595 176.300 -0.045 0.000 1.226 137 D CA -0.144 53.836 54.000 -0.034 0.000 0.918 137 D CB 0.435 41.212 40.800 -0.038 0.000 1.043 137 D HN 0.145 nan 8.370 nan 0.000 0.506 138 D N 2.387 122.766 120.400 -0.036 0.000 2.269 138 D HA -0.102 4.539 4.640 0.003 0.000 0.208 138 D C 1.767 178.034 176.300 -0.056 0.000 0.963 138 D CA 0.545 54.524 54.000 -0.035 0.000 0.864 138 D CB 0.567 41.358 40.800 -0.014 0.000 0.936 138 D HN 0.248 nan 8.370 nan 0.000 0.505 139 V N 0.566 120.446 119.914 -0.056 0.000 2.323 139 V HA -0.084 4.038 4.120 0.003 0.000 0.244 139 V C 1.661 177.694 176.094 -0.102 0.000 1.041 139 V CA 1.403 63.664 62.300 -0.063 0.000 1.025 139 V CB -0.310 31.485 31.823 -0.046 0.000 0.656 139 V HN 0.266 nan 8.190 nan 0.000 0.451 140 N N -0.322 118.313 118.700 -0.108 0.000 2.220 140 N HA 0.082 4.823 4.740 0.003 0.000 0.195 140 N C 0.652 176.051 175.510 -0.186 0.000 1.123 140 N CA 0.818 53.793 53.050 -0.126 0.000 0.874 140 N CB 1.095 39.534 38.487 -0.079 0.000 0.995 140 N HN 0.686 nan 8.380 nan 0.000 0.498 141 T N -3.252 111.175 114.554 -0.212 0.000 2.838 141 T HA 0.381 4.733 4.350 0.003 0.000 0.292 141 T C -0.218 174.287 174.700 -0.325 0.000 1.113 141 T CA -0.537 61.414 62.100 -0.247 0.000 1.008 141 T CB 1.002 69.811 68.868 -0.099 0.000 1.259 141 T HN -0.122 nan 8.240 nan 0.000 0.520 142 Y N 0.547 120.838 120.300 -0.015 0.000 2.493 142 Y HA 0.323 4.875 4.550 0.003 0.000 0.275 142 Y C 1.997 177.880 175.900 -0.029 0.000 1.183 142 Y CA -0.789 57.298 58.100 -0.021 0.000 1.258 142 Y CB -0.503 37.945 38.460 -0.020 0.000 1.108 142 Y HN 0.546 nan 8.280 nan 0.000 0.521 143 N N 0.292 119.028 118.700 0.060 0.000 2.520 143 N HA -0.050 4.692 4.740 0.003 0.000 0.185 143 N C 1.381 176.896 175.510 0.008 0.000 1.068 143 N CA 1.050 54.118 53.050 0.030 0.000 0.911 143 N CB 0.171 38.661 38.487 0.005 0.000 0.961 143 N HN 0.336 nan 8.380 nan 0.000 0.446 144 A N -0.855 121.970 122.820 0.009 0.000 2.585 144 A HA 0.540 4.862 4.320 0.003 0.000 0.266 144 A C 0.476 178.055 177.584 -0.008 0.000 1.178 144 A CA -0.280 51.749 52.037 -0.014 0.000 0.966 144 A CB 0.256 19.246 19.000 -0.018 0.000 1.170 144 A HN 0.109 nan 8.150 nan 0.000 0.558 145 A N 0.898 123.740 122.820 0.037 0.000 2.410 145 A HA 0.576 4.898 4.320 0.003 0.000 0.292 145 A C -0.116 177.447 177.584 -0.036 0.000 1.232 145 A CA 0.102 52.170 52.037 0.052 0.000 0.893 145 A CB -0.633 18.478 19.000 0.185 0.000 1.131 145 A HN 0.418 nan 8.150 nan 0.000 0.530 146 I N 2.299 122.810 120.570 -0.099 0.000 2.353 146 I HA 0.465 4.637 4.170 0.003 0.000 0.293 146 I C 0.657 176.598 176.117 -0.292 0.000 0.992 146 I CA 0.029 61.175 61.300 -0.258 0.000 1.268 146 I CB 1.782 39.535 38.000 -0.410 0.000 1.387 146 I HN 0.656 nan 8.210 nan 0.000 0.478 147 A N 6.571 129.203 122.820 -0.314 0.000 2.318 147 A HA 0.686 5.008 4.320 0.003 0.000 0.324 147 A C -1.381 176.028 177.584 -0.292 0.000 1.170 147 A CA -0.347 51.567 52.037 -0.205 0.000 0.810 147 A CB 0.471 19.416 19.000 -0.091 0.000 1.198 147 A HN 0.575 nan 8.150 nan 0.000 0.484 148 Y N 1.188 121.496 120.300 0.013 0.000 2.342 148 Y HA 0.569 5.120 4.550 0.003 0.000 0.334 148 Y C 1.054 176.984 175.900 0.049 0.000 1.067 148 Y CA 0.078 58.212 58.100 0.057 0.000 1.128 148 Y CB 2.164 40.658 38.460 0.056 0.000 1.200 148 Y HN 0.746 nan 8.280 nan 0.000 0.464 149 T N 0.526 115.207 114.554 0.212 0.000 2.903 149 T HA 0.683 5.035 4.350 0.003 0.000 0.299 149 T C -0.761 174.011 174.700 0.120 0.000 1.093 149 T CA -0.902 61.276 62.100 0.130 0.000 1.002 149 T CB 1.345 70.262 68.868 0.082 0.000 1.127 149 T HN 0.441 nan 8.240 nan 0.000 0.488 150 I N 2.489 123.107 120.570 0.080 0.000 2.342 150 I HA 0.240 4.412 4.170 0.003 0.000 0.291 150 I C 0.923 177.074 176.117 0.056 0.000 1.010 150 I CA -0.690 60.645 61.300 0.058 0.000 1.308 150 I CB 1.621 39.654 38.000 0.056 0.000 1.400 150 I HN 0.505 nan 8.210 nan 0.000 0.488 151 V N 4.191 124.135 119.914 0.050 0.000 2.575 151 V HA 0.012 4.133 4.120 0.003 0.000 0.242 151 V C 0.735 176.854 176.094 0.042 0.000 1.045 151 V CA 1.089 63.417 62.300 0.047 0.000 1.065 151 V CB 0.412 32.264 31.823 0.049 0.000 0.717 151 V HN 0.908 nan 8.190 nan 0.000 0.467 152 S N -0.914 114.811 115.700 0.042 0.000 2.625 152 S HA 0.629 5.101 4.470 0.003 0.000 0.271 152 S C -1.128 173.510 174.600 0.064 0.000 1.161 152 S CA -0.662 57.567 58.200 0.048 0.000 0.820 152 S CB 2.569 65.792 63.200 0.039 0.000 1.137 152 S HN 0.272 nan 8.310 nan 0.000 0.470 153 Q N 0.457 120.308 119.800 0.085 0.000 2.305 153 Q HA 0.539 4.881 4.340 0.003 0.000 0.271 153 Q C -2.419 173.663 176.000 0.136 0.000 1.046 153 Q CA -0.334 55.552 55.803 0.139 0.000 0.798 153 Q CB 2.063 30.916 28.738 0.192 0.000 1.286 153 Q HN 0.789 nan 8.270 nan 0.000 0.435 154 D N 5.173 125.664 120.400 0.151 0.000 2.788 154 D HA 0.472 5.114 4.640 0.003 0.000 0.247 154 D C -2.596 173.713 176.300 0.015 0.000 1.236 154 D CA -1.582 52.462 54.000 0.074 0.000 0.898 154 D CB 2.161 42.981 40.800 0.033 0.000 1.401 154 D HN 0.246 nan 8.370 nan 0.000 0.549 155 P HA 0.218 nan 4.420 nan 0.000 0.276 155 P C -0.483 176.823 177.300 0.010 0.000 1.252 155 P CA -0.330 62.722 63.100 -0.079 0.000 0.802 155 P CB 0.761 32.347 31.700 -0.190 0.000 1.035 156 E N 0.607 120.796 120.200 -0.019 0.000 2.422 156 E HA 0.224 4.576 4.350 0.003 0.000 0.267 156 E C -0.274 176.274 176.600 -0.087 0.000 1.466 156 E CA 0.044 56.445 56.400 0.002 0.000 1.767 156 E CB -0.477 29.226 29.700 0.005 0.000 1.471 156 E HN 0.327 nan 8.360 nan 0.000 0.446 157 L N 0.146 121.246 121.223 -0.206 0.000 2.393 157 L HA 0.328 4.670 4.340 0.003 0.000 0.260 157 L C -1.812 174.772 176.870 -0.477 0.000 1.002 157 L CA -2.145 52.403 54.840 -0.486 0.000 0.818 157 L CB 2.320 43.828 42.059 -0.919 0.000 1.369 157 L HN -0.159 nan 8.230 nan 0.000 0.412 158 P HA -0.052 nan 4.420 nan 0.000 0.225 158 P C -0.137 176.800 177.300 -0.605 0.000 1.156 158 P CA 1.178 63.983 63.100 -0.491 0.000 0.787 158 P CB 0.179 31.613 31.700 -0.443 0.000 0.802 159 H N -2.077 116.939 119.070 -0.090 0.000 2.731 159 H HA 0.346 4.904 4.556 0.003 0.000 0.368 159 H C 1.082 176.373 175.328 -0.063 0.000 1.168 159 H CA -0.815 55.189 56.048 -0.073 0.000 1.181 159 H CB 1.745 31.457 29.762 -0.084 0.000 1.743 159 H HN -0.325 nan 8.280 nan 0.000 0.547 160 K N 0.555 121.007 120.400 0.087 0.000 2.360 160 K HA -0.012 4.310 4.320 0.003 0.000 0.201 160 K C -0.325 176.303 176.600 0.046 0.000 1.046 160 K CA 0.831 57.148 56.287 0.050 0.000 0.945 160 K CB 0.193 32.716 32.500 0.039 0.000 0.750 160 K HN 0.502 nan 8.250 nan 0.000 0.464 161 N N 0.590 119.303 118.700 0.022 0.000 2.750 161 N HA 0.071 4.813 4.740 0.003 0.000 0.253 161 N C 0.076 175.506 175.510 -0.133 0.000 1.408 161 N CA -0.114 52.926 53.050 -0.016 0.000 0.780 161 N CB 1.325 39.803 38.487 -0.015 0.000 1.191 161 N HN -0.040 nan 8.380 nan 0.000 0.511 162 M N -0.139 119.288 119.600 -0.287 0.000 2.394 162 M HA 0.148 4.629 4.480 0.003 0.000 0.264 162 M C 0.095 175.786 176.300 -1.015 0.000 1.073 162 M CA 1.115 55.959 55.300 -0.761 0.000 1.111 162 M CB -0.628 31.184 32.600 -1.314 0.000 1.401 162 M HN 0.193 nan 8.290 nan 0.000 0.448 163 F N -1.732 118.132 119.950 -0.143 0.000 2.631 163 F HA 0.580 5.109 4.527 0.003 0.000 0.328 163 F C 0.463 176.220 175.800 -0.072 0.000 1.067 163 F CA -1.006 56.927 58.000 -0.112 0.000 0.969 163 F CB 1.415 40.340 39.000 -0.125 0.000 1.332 163 F HN -0.328 nan 8.300 nan 0.000 0.490 164 T N -0.022 114.622 114.554 0.150 0.000 2.883 164 T HA 0.678 5.030 4.350 0.003 0.000 0.296 164 T C -1.956 172.781 174.700 0.062 0.000 1.117 164 T CA -0.635 61.513 62.100 0.080 0.000 1.006 164 T CB 1.794 70.682 68.868 0.033 0.000 1.191 164 T HN 0.590 nan 8.240 nan 0.000 0.508 165 V N 3.545 123.484 119.914 0.042 0.000 2.628 165 V HA 0.573 4.695 4.120 0.003 0.000 0.306 165 V C -0.138 175.970 176.094 0.024 0.000 1.045 165 V CA -1.030 61.278 62.300 0.014 0.000 0.905 165 V CB 1.779 33.616 31.823 0.023 0.000 0.997 165 V HN 0.962 nan 8.190 nan 0.000 0.436 166 N N 5.163 123.860 118.700 -0.005 0.000 2.452 166 N HA 0.098 4.840 4.740 0.003 0.000 0.266 166 N C 1.023 176.575 175.510 0.070 0.000 1.175 166 N CA 0.267 53.325 53.050 0.014 0.000 0.945 166 N CB 0.791 39.270 38.487 -0.014 0.000 1.063 166 N HN 0.796 nan 8.380 nan 0.000 0.472 167 R N 2.748 123.300 120.500 0.087 0.000 2.159 167 R HA -0.117 4.225 4.340 0.003 0.000 0.237 167 R C 0.057 176.475 176.300 0.198 0.000 1.131 167 R CA 1.468 57.645 56.100 0.129 0.000 0.982 167 R CB 0.321 30.659 30.300 0.064 0.000 0.868 167 R HN 0.628 nan 8.270 nan 0.000 0.453 168 D N -1.997 118.497 120.400 0.157 0.000 2.379 168 D HA -0.033 4.608 4.640 0.003 0.000 0.218 168 D C 1.619 178.047 176.300 0.214 0.000 1.006 168 D CA 1.455 55.555 54.000 0.168 0.000 0.893 168 D CB 0.402 41.252 40.800 0.083 0.000 1.019 168 D HN 0.331 nan 8.370 nan 0.000 0.503 169 T N -3.144 111.457 114.554 0.078 0.000 3.015 169 T HA 0.326 4.678 4.350 0.003 0.000 0.250 169 T C 1.727 176.227 174.700 -0.334 0.000 1.057 169 T CA 0.900 62.972 62.100 -0.046 0.000 1.066 169 T CB 0.818 69.658 68.868 -0.048 0.000 0.959 169 T HN 0.152 nan 8.240 nan 0.000 0.488 170 G N 1.122 109.625 108.800 -0.495 0.000 2.162 170 G HA2 -0.239 3.723 3.960 0.003 0.000 0.260 170 G HA3 -0.239 3.723 3.960 0.003 0.000 0.260 170 G C 0.117 174.754 174.900 -0.439 0.000 0.976 170 G CA 0.041 44.603 45.100 -0.897 0.000 0.655 170 G HN 0.725 nan 8.290 nan 0.000 0.533 171 V N 1.720 121.483 119.914 -0.251 0.000 2.450 171 V HA 0.317 4.439 4.120 0.003 0.000 0.281 171 V C 1.128 177.154 176.094 -0.114 0.000 1.019 171 V CA 0.214 62.420 62.300 -0.157 0.000 1.062 171 V CB 0.860 32.627 31.823 -0.092 0.000 0.979 171 V HN 0.332 nan 8.190 nan 0.000 0.477 172 I N 4.861 125.362 120.570 -0.115 0.000 2.396 172 I HA 0.366 4.538 4.170 0.003 0.000 0.292 172 I C 0.488 176.608 176.117 0.006 0.000 0.999 172 I CA 0.612 61.874 61.300 -0.063 0.000 1.310 172 I CB 1.393 39.313 38.000 -0.133 0.000 1.404 172 I HN 0.602 nan 8.210 nan 0.000 0.496 173 S N 3.801 119.546 115.700 0.076 0.000 2.599 173 S HA 0.441 4.913 4.470 0.003 0.000 0.287 173 S C -0.625 174.078 174.600 0.172 0.000 1.105 173 S CA -0.681 57.576 58.200 0.095 0.000 0.899 173 S CB 2.191 65.412 63.200 0.036 0.000 1.100 173 S HN 0.248 nan 8.310 nan 0.000 0.482 174 V N 2.796 122.772 119.914 0.104 0.000 2.540 174 V HA 0.032 4.154 4.120 0.003 0.000 0.297 174 V C 0.879 176.916 176.094 -0.095 0.000 1.024 174 V CA 0.277 62.544 62.300 -0.054 0.000 1.105 174 V CB 0.774 32.557 31.823 -0.068 0.000 0.938 174 V HN 0.772 nan 8.190 nan 0.000 0.482 175 L N 5.280 126.394 121.223 -0.182 0.000 2.354 175 L HA 0.318 4.660 4.340 0.003 0.000 0.212 175 L C 0.911 177.694 176.870 -0.146 0.000 1.091 175 L CA 1.583 56.347 54.840 -0.128 0.000 0.828 175 L CB 0.374 42.364 42.059 -0.116 0.000 0.973 175 L HN 0.795 nan 8.230 nan 0.000 0.461 176 T N -1.949 112.487 114.554 -0.197 0.000 2.792 176 T HA 0.506 4.858 4.350 0.003 0.000 0.303 176 T C -0.633 173.981 174.700 -0.144 0.000 1.310 176 T CA -0.072 61.921 62.100 -0.178 0.000 1.007 176 T CB 0.982 69.706 68.868 -0.239 0.000 1.335 176 T HN 0.257 nan 8.240 nan 0.000 0.504 177 S N 0.335 115.981 115.700 -0.091 0.000 2.632 177 S HA 0.658 5.129 4.470 0.003 0.000 0.267 177 S C 1.232 175.875 174.600 0.071 0.000 1.276 177 S CA 0.293 58.480 58.200 -0.021 0.000 0.998 177 S CB 0.893 64.092 63.200 -0.003 0.000 0.953 177 S HN 2.042 nan 8.310 nan 0.000 0.547 178 G N -0.487 108.356 108.800 0.071 0.000 2.318 178 G HA2 -0.133 3.828 3.960 0.003 0.000 0.172 178 G HA3 -0.133 3.828 3.960 0.003 0.000 0.172 178 G C -0.082 174.880 174.900 0.102 0.000 1.002 178 G CA -0.459 44.708 45.100 0.112 0.000 0.697 178 G HN 0.685 nan 8.290 nan 0.000 0.483 179 L N 1.487 122.751 121.223 0.067 0.000 2.559 179 L HA 0.377 4.719 4.340 0.003 0.000 0.282 179 L C -0.024 176.938 176.870 0.153 0.000 1.232 179 L CA 0.687 55.606 54.840 0.133 0.000 0.885 179 L CB 0.515 42.625 42.059 0.085 0.000 1.131 179 L HN 0.211 nan 8.230 nan 0.000 0.498 180 D N 2.610 123.139 120.400 0.214 0.000 2.411 180 D HA 0.127 4.769 4.640 0.003 0.000 0.239 180 D C 0.777 177.124 176.300 0.080 0.000 1.307 180 D CA -0.498 53.573 54.000 0.118 0.000 0.930 180 D CB 0.716 41.575 40.800 0.099 0.000 1.395 180 D HN 0.392 nan 8.370 nan 0.000 0.536 181 R N 1.851 122.393 120.500 0.070 0.000 2.113 181 R HA -0.195 4.147 4.340 0.003 0.000 0.244 181 R C 1.271 177.557 176.300 -0.025 0.000 1.142 181 R CA 1.921 58.051 56.100 0.049 0.000 0.953 181 R CB 0.258 30.583 30.300 0.042 0.000 0.860 181 R HN 0.480 nan 8.270 nan 0.000 0.438 182 E N -0.604 119.562 120.200 -0.057 0.000 2.058 182 E HA -0.168 4.183 4.350 0.003 0.000 0.194 182 E C 2.091 178.571 176.600 -0.200 0.000 0.997 182 E CA 1.809 58.150 56.400 -0.099 0.000 0.801 182 E CB 0.012 29.662 29.700 -0.082 0.000 0.746 182 E HN 0.324 nan 8.360 nan 0.000 0.450 183 S N -0.265 115.227 115.700 -0.346 0.000 2.348 183 S HA -0.062 4.410 4.470 0.003 0.000 0.219 183 S C 0.103 174.138 174.600 -0.941 0.000 1.033 183 S CA 0.917 58.658 58.200 -0.765 0.000 0.974 183 S CB 0.004 62.499 63.200 -1.176 0.000 0.868 183 S HN 0.219 nan 8.310 nan 0.000 0.459 184 Y N 0.644 120.922 120.300 -0.037 0.000 2.594 184 Y HA 0.401 4.953 4.550 0.003 0.000 0.338 184 Y C -2.360 173.491 175.900 -0.082 0.000 1.019 184 Y CA -2.691 55.336 58.100 -0.121 0.000 1.306 184 Y CB 0.628 38.955 38.460 -0.222 0.000 1.094 184 Y HN 0.070 nan 8.280 nan 0.000 0.534 185 P HA -0.071 nan 4.420 nan 0.000 0.221 185 P C 0.449 177.788 177.300 0.064 0.000 1.150 185 P CA 1.300 64.426 63.100 0.042 0.000 0.800 185 P CB 0.539 32.242 31.700 0.005 0.000 0.787 186 T N -3.398 111.140 114.554 -0.026 0.000 2.900 186 T HA 0.550 4.902 4.350 0.003 0.000 0.303 186 T C -1.702 172.882 174.700 -0.193 0.000 1.142 186 T CA -0.735 61.368 62.100 0.007 0.000 1.007 186 T CB 1.348 70.222 68.868 0.011 0.000 1.156 186 T HN -0.205 nan 8.240 nan 0.000 0.490 187 Y N 0.508 120.850 120.300 0.069 0.000 2.376 187 Y HA 0.560 5.111 4.550 0.003 0.000 0.340 187 Y C 0.579 176.466 175.900 -0.022 0.000 0.965 187 Y CA -0.765 57.367 58.100 0.053 0.000 1.078 187 Y CB 2.536 41.073 38.460 0.127 0.000 1.193 187 Y HN 0.716 nan 8.280 nan 0.000 0.452 188 T N 5.475 120.091 114.554 0.103 0.000 2.733 188 T HA 0.506 4.858 4.350 0.003 0.000 0.294 188 T C -0.302 174.433 174.700 0.058 0.000 0.956 188 T CA -0.545 61.583 62.100 0.048 0.000 0.987 188 T CB -0.048 68.832 68.868 0.020 0.000 0.920 188 T HN 0.331 nan 8.240 nan 0.000 0.470 189 L N 3.403 124.626 121.223 0.000 0.000 2.309 189 L HA 0.579 4.921 4.340 0.003 0.000 0.282 189 L C -0.133 176.719 176.870 -0.030 0.000 1.036 189 L CA -1.195 53.636 54.840 -0.013 0.000 0.806 189 L CB 1.527 43.532 42.059 -0.090 0.000 1.220 189 L HN 0.280 nan 8.230 nan 0.000 0.429 190 V N 3.874 123.781 119.914 -0.011 0.000 2.364 190 V HA 0.261 4.383 4.120 0.003 0.000 0.272 190 V C 0.189 176.264 176.094 -0.031 0.000 1.036 190 V CA -0.558 61.726 62.300 -0.026 0.000 0.880 190 V CB 1.656 33.481 31.823 0.003 0.000 0.991 190 V HN 0.538 nan 8.190 nan 0.000 0.460 191 V N 3.133 122.986 119.914 -0.101 0.000 2.630 191 V HA 0.703 4.825 4.120 0.003 0.000 0.305 191 V C -0.461 175.673 176.094 0.068 0.000 1.046 191 V CA -0.715 61.553 62.300 -0.054 0.000 0.934 191 V CB 1.619 33.343 31.823 -0.166 0.000 1.003 191 V HN 0.894 nan 8.190 nan 0.000 0.451 192 Q N 2.437 122.393 119.800 0.261 0.000 2.337 192 Q HA 0.793 5.134 4.340 0.003 0.000 0.266 192 Q C -0.809 175.439 176.000 0.412 0.000 1.023 192 Q CA -0.736 55.277 55.803 0.351 0.000 0.829 192 Q CB 2.063 30.898 28.738 0.163 0.000 1.306 192 Q HN 1.246 nan 8.270 nan 0.000 0.449 193 A N 2.252 125.202 122.820 0.216 0.000 2.318 193 A HA 0.876 5.198 4.320 0.003 0.000 0.317 193 A C -1.304 176.134 177.584 -0.244 0.000 1.159 193 A CA -0.222 51.616 52.037 -0.332 0.000 0.799 193 A CB 1.448 19.848 19.000 -0.999 0.000 1.194 193 A HN 0.757 nan 8.150 nan 0.000 0.479 194 A N 2.792 125.470 122.820 -0.237 0.000 2.449 194 A HA 0.726 5.048 4.320 0.003 0.000 0.302 194 A C -0.469 177.021 177.584 -0.157 0.000 1.048 194 A CA -0.483 51.465 52.037 -0.148 0.000 0.708 194 A CB 0.981 19.934 19.000 -0.077 0.000 1.274 194 A HN 0.941 nan 8.150 nan 0.000 0.410 195 D N 0.500 120.834 120.400 -0.111 0.000 2.469 195 D HA 0.455 5.097 4.640 0.003 0.000 0.278 195 D C 0.602 176.877 176.300 -0.042 0.000 1.231 195 D CA -0.489 53.463 54.000 -0.079 0.000 1.075 195 D CB -0.036 40.730 40.800 -0.056 0.000 1.121 195 D HN 0.684 nan 8.370 nan 0.000 0.571 196 L N -1.419 119.805 121.223 0.002 0.000 3.737 196 L HA -0.313 4.029 4.340 0.003 0.000 0.418 196 L C -0.271 176.576 176.870 -0.039 0.000 1.216 196 L CA 0.695 55.547 54.840 0.021 0.000 0.915 196 L CB -2.200 39.864 42.059 0.009 0.000 1.834 196 L HN 0.632 nan 8.230 nan 0.000 0.943 197 Q N -2.097 117.673 119.800 -0.049 0.000 2.478 197 Q HA -0.277 4.065 4.340 0.003 0.000 0.286 197 Q C 1.264 177.214 176.000 -0.084 0.000 1.299 197 Q CA 0.986 56.736 55.803 -0.089 0.000 0.826 197 Q CB -1.734 26.905 28.738 -0.164 0.000 1.199 197 Q HN 0.991 nan 8.270 nan 0.000 0.451 198 G N -0.934 107.817 108.800 -0.082 0.000 2.234 198 G HA2 -0.302 3.660 3.960 0.003 0.000 0.235 198 G HA3 -0.302 3.660 3.960 0.003 0.000 0.235 198 G C 0.604 175.475 174.900 -0.048 0.000 0.997 198 G CA 0.254 45.313 45.100 -0.069 0.000 0.623 198 G HN 0.311 nan 8.290 nan 0.000 0.514 199 E N 1.064 121.237 120.200 -0.046 0.000 2.371 199 E HA 0.208 4.560 4.350 0.003 0.000 0.194 199 E C 1.859 178.446 176.600 -0.023 0.000 1.012 199 E CA 0.991 57.372 56.400 -0.031 0.000 0.860 199 E CB 0.014 29.695 29.700 -0.032 0.000 0.811 199 E HN 0.650 nan 8.360 nan 0.000 0.502 200 G N 0.241 109.025 108.800 -0.027 0.000 3.075 200 G HA2 0.419 4.381 3.960 0.003 0.000 0.156 200 G HA3 0.419 4.381 3.960 0.003 0.000 0.156 200 G C -0.067 174.820 174.900 -0.022 0.000 1.403 200 G CA -0.682 44.406 45.100 -0.019 0.000 1.033 200 G HN 0.034 nan 8.290 nan 0.000 0.589 201 L N 0.883 122.091 121.223 -0.024 0.000 2.456 201 L HA 0.327 4.668 4.340 0.003 0.000 0.272 201 L C 0.110 176.959 176.870 -0.035 0.000 1.189 201 L CA 0.110 54.936 54.840 -0.023 0.000 0.846 201 L CB 1.066 43.112 42.059 -0.021 0.000 1.111 201 L HN 0.197 nan 8.230 nan 0.000 0.475 202 S N 0.630 116.320 115.700 -0.017 0.000 2.513 202 S HA 0.590 5.062 4.470 0.003 0.000 0.299 202 S C -0.309 174.303 174.600 0.021 0.000 1.087 202 S CA -0.555 57.642 58.200 -0.005 0.000 1.012 202 S CB 2.122 65.333 63.200 0.019 0.000 1.044 202 S HN 0.684 nan 8.310 nan 0.000 0.485 203 T N 1.486 116.066 114.554 0.044 0.000 2.906 203 T HA 0.788 5.140 4.350 0.003 0.000 0.295 203 T C -0.701 174.199 174.700 0.334 0.000 1.061 203 T CA -0.451 61.731 62.100 0.136 0.000 1.000 203 T CB 1.454 70.373 68.868 0.085 0.000 1.103 203 T HN 0.740 nan 8.240 nan 0.000 0.486 204 T N 0.416 115.172 114.554 0.336 0.000 2.916 204 T HA 0.949 5.301 4.350 0.003 0.000 0.292 204 T C -0.427 174.389 174.700 0.193 0.000 1.064 204 T CA -0.510 61.779 62.100 0.315 0.000 1.011 204 T CB 1.625 70.573 68.868 0.134 0.000 1.152 204 T HN 1.148 nan 8.240 nan 0.000 0.510 205 A N 0.792 123.508 122.820 -0.174 0.000 2.557 205 A HA 0.784 5.106 4.320 0.003 0.000 0.292 205 A C -1.495 175.969 177.584 -0.201 0.000 1.139 205 A CA -1.149 50.759 52.037 -0.215 0.000 0.665 205 A CB 1.154 19.922 19.000 -0.387 0.000 1.285 205 A HN 0.833 nan 8.150 nan 0.000 0.433 206 K N 0.017 120.367 120.400 -0.083 0.000 2.164 206 K HA 0.688 5.010 4.320 0.003 0.000 0.258 206 K C -0.632 175.983 176.600 0.025 0.000 0.951 206 K CA -0.352 55.909 56.287 -0.043 0.000 0.844 206 K CB 2.161 34.646 32.500 -0.026 0.000 1.099 206 K HN 0.870 nan 8.250 nan 0.000 0.435 207 A N 2.515 125.315 122.820 -0.032 0.000 2.291 207 A HA 0.428 4.750 4.320 0.003 0.000 0.311 207 A C -0.699 176.853 177.584 -0.053 0.000 1.224 207 A CA -0.689 51.330 52.037 -0.030 0.000 0.821 207 A CB 0.739 19.652 19.000 -0.144 0.000 1.172 207 A HN 0.428 nan 8.150 nan 0.000 0.494 208 V N 4.544 124.446 119.914 -0.020 0.000 2.350 208 V HA 0.321 4.443 4.120 0.003 0.000 0.276 208 V C -0.201 175.877 176.094 -0.026 0.000 1.028 208 V CA -0.003 62.288 62.300 -0.015 0.000 0.860 208 V CB 0.785 32.608 31.823 0.000 0.000 0.990 208 V HN 0.732 nan 8.190 nan 0.000 0.453 209 I N 4.112 124.666 120.570 -0.027 0.000 2.354 209 I HA 0.268 4.440 4.170 0.003 0.000 0.286 209 I C 0.432 176.618 176.117 0.114 0.000 1.007 209 I CA -0.042 61.240 61.300 -0.029 0.000 1.167 209 I CB 1.639 39.484 38.000 -0.258 0.000 1.320 209 I HN 0.480 nan 8.210 nan 0.000 0.458 210 T N 5.961 120.567 114.554 0.086 0.000 2.761 210 T HA 0.218 4.569 4.350 0.003 0.000 0.296 210 T C 0.221 175.006 174.700 0.142 0.000 0.934 210 T CA -0.326 61.838 62.100 0.106 0.000 1.091 210 T CB 0.850 69.755 68.868 0.061 0.000 0.896 210 T HN 0.160 nan 8.240 nan 0.000 0.515 211 V N 6.311 126.340 119.914 0.191 0.000 2.470 211 V HA 0.197 4.319 4.120 0.003 0.000 0.276 211 V C 0.637 176.800 176.094 0.115 0.000 1.040 211 V CA -0.291 62.124 62.300 0.191 0.000 1.008 211 V CB 0.262 32.240 31.823 0.259 0.000 0.990 211 V HN 0.619 nan 8.190 nan 0.000 0.477 212 K N 3.294 123.750 120.400 0.093 0.000 2.110 212 K HA 0.387 4.709 4.320 0.003 0.000 0.263 212 K C -0.082 176.551 176.600 0.055 0.000 0.975 212 K CA -0.524 55.801 56.287 0.062 0.000 0.895 212 K CB 1.703 34.234 32.500 0.052 0.000 1.060 212 K HN 0.700 nan 8.250 nan 0.000 0.448 213 D N 0.000 120.424 120.400 0.040 0.000 6.856 213 D HA 0.000 4.642 4.640 0.003 0.000 0.175 213 D CA 0.000 54.019 54.000 0.032 0.000 0.868 213 D CB 0.000 40.813 40.800 0.022 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683