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 1kec_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRYSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.541 174.600 -0.099 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.061 0.000 1.107 3 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 4 S N 2.727 118.362 115.700 -0.109 0.000 2.474 4 S HA -0.049 4.447 4.470 0.043 0.000 0.235 4 S C 1.627 175.988 174.600 -0.398 0.000 0.997 4 S CA 1.215 59.311 58.200 -0.173 0.000 0.949 4 S CB -0.451 62.690 63.200 -0.097 0.000 0.766 4 S HN 1.401 nan 8.310 nan 0.000 0.517 5 S N 0.186 115.716 115.700 -0.284 0.000 2.556 5 S HA 0.198 4.693 4.470 0.043 0.000 0.216 5 S C 0.268 174.743 174.600 -0.208 0.000 0.970 5 S CA -0.541 57.477 58.200 -0.303 0.000 0.912 5 S CB -0.339 62.836 63.200 -0.042 0.000 0.790 5 S HN 0.617 nan 8.310 nan 0.000 0.504 6 E N 1.276 121.370 120.200 -0.178 0.000 2.259 6 E HA 0.400 4.776 4.350 0.043 0.000 0.281 6 E C -1.091 175.471 176.600 -0.064 0.000 1.037 6 E CA -0.357 55.989 56.400 -0.089 0.000 0.854 6 E CB 0.494 30.156 29.700 -0.064 0.000 1.051 6 E HN 0.484 nan 8.360 nan 0.000 0.409 7 I N 5.342 125.896 120.570 -0.028 0.000 2.411 7 I HA 0.261 4.457 4.170 0.043 0.000 0.284 7 I C -0.132 175.991 176.117 0.011 0.000 1.012 7 I CA -0.709 60.593 61.300 0.003 0.000 1.119 7 I CB 1.489 39.483 38.000 -0.010 0.000 1.261 7 I HN 0.338 nan 8.210 nan 0.000 0.448 8 K N 7.721 128.159 120.400 0.065 0.000 2.185 8 K HA 0.652 4.997 4.320 0.043 0.000 0.269 8 K C -1.213 175.477 176.600 0.151 0.000 0.987 8 K CA -0.519 55.816 56.287 0.079 0.000 0.865 8 K CB 1.442 33.971 32.500 0.047 0.000 1.090 8 K HN 0.587 nan 8.250 nan 0.000 0.450 9 I N 4.373 125.002 120.570 0.099 0.000 2.389 9 I HA 0.254 4.449 4.170 0.043 0.000 0.288 9 I C -0.877 175.309 176.117 0.115 0.000 0.999 9 I CA -1.091 60.273 61.300 0.107 0.000 1.129 9 I CB 1.981 40.016 38.000 0.058 0.000 1.288 9 I HN 0.217 nan 8.210 nan 0.000 0.444 10 V N 6.780 126.800 119.914 0.176 0.000 2.487 10 V HA 0.489 4.634 4.120 0.043 0.000 0.298 10 V C -0.086 176.098 176.094 0.150 0.000 1.028 10 V CA -0.686 61.698 62.300 0.140 0.000 0.860 10 V CB 1.975 33.890 31.823 0.152 0.000 0.991 10 V HN 0.660 nan 8.190 nan 0.000 0.427 11 R N 2.631 123.185 120.500 0.091 0.000 2.460 11 R HA 0.492 4.858 4.340 0.043 0.000 0.303 11 R C -0.574 175.776 176.300 0.082 0.000 0.968 11 R CA -0.756 55.397 56.100 0.088 0.000 0.889 11 R CB 1.784 32.105 30.300 0.036 0.000 1.123 11 R HN 0.905 nan 8.270 nan 0.000 0.455 12 D N 0.927 121.398 120.400 0.119 0.000 2.469 12 D HA -0.021 4.644 4.640 0.043 0.000 0.278 12 D C 0.388 176.713 176.300 0.043 0.000 1.231 12 D CA -0.356 53.700 54.000 0.093 0.000 1.075 12 D CB 0.439 41.331 40.800 0.154 0.000 1.121 12 D HN 0.433 nan 8.370 nan 0.000 0.571 13 E N -1.938 118.271 120.200 0.016 0.000 2.409 13 E HA -0.113 4.262 4.350 0.043 0.000 0.198 13 E C 0.427 176.823 176.600 -0.340 0.000 1.024 13 E CA 0.739 57.047 56.400 -0.152 0.000 0.861 13 E CB -0.212 29.366 29.700 -0.203 0.000 0.788 13 E HN 0.414 nan 8.360 nan 0.000 0.521 14 Y N -1.133 119.174 120.300 0.012 0.000 2.555 14 Y HA 0.269 4.846 4.550 0.044 0.000 0.259 14 Y C 1.429 177.328 175.900 -0.001 0.000 1.179 14 Y CA 0.107 58.210 58.100 0.005 0.000 1.230 14 Y CB 1.205 39.668 38.460 0.005 0.000 1.146 14 Y HN 0.059 nan 8.280 nan 0.000 0.526 15 G N 0.790 109.634 108.800 0.074 0.000 2.184 15 G HA2 -0.374 3.611 3.960 0.043 0.000 0.264 15 G HA3 -0.374 3.611 3.960 0.043 0.000 0.264 15 G C 0.440 175.362 174.900 0.038 0.000 0.975 15 G CA 0.190 45.315 45.100 0.040 0.000 0.642 15 G HN 0.369 nan 8.290 nan 0.000 0.536 16 M N 2.669 122.311 119.600 0.070 0.000 2.227 16 M HA 0.388 4.894 4.480 0.043 0.000 0.349 16 M C -1.952 174.344 176.300 -0.007 0.000 1.443 16 M CA -1.540 53.766 55.300 0.011 0.000 1.110 16 M CB 0.812 33.424 32.600 0.020 0.000 1.773 16 M HN 0.062 nan 8.290 nan 0.000 0.463 17 P HA 0.224 nan 4.420 nan 0.000 0.284 17 P C -1.600 175.543 177.300 -0.263 0.000 1.253 17 P CA -0.005 63.041 63.100 -0.090 0.000 0.800 17 P CB 0.719 32.355 31.700 -0.106 0.000 0.961 18 H N 3.081 122.102 119.070 -0.083 0.000 2.589 18 H HA 0.337 4.919 4.556 0.043 0.000 0.335 18 H C -0.050 175.149 175.328 -0.215 0.000 1.019 18 H CA -0.665 55.275 56.048 -0.180 0.000 1.213 18 H CB 1.403 31.113 29.762 -0.087 0.000 1.472 18 H HN 0.256 nan 8.280 nan 0.000 0.508 19 I N 3.902 124.301 120.570 -0.285 0.000 2.396 19 I HA 0.145 4.340 4.170 0.043 0.000 0.292 19 I C -0.333 175.527 176.117 -0.429 0.000 0.999 19 I CA -0.473 60.690 61.300 -0.228 0.000 1.310 19 I CB 0.382 38.239 38.000 -0.237 0.000 1.404 19 I HN 0.450 nan 8.210 nan 0.000 0.496 20 Y N 4.156 124.434 120.300 -0.038 0.000 2.326 20 Y HA 0.706 5.282 4.550 0.044 0.000 0.331 20 Y C 0.224 176.103 175.900 -0.034 0.000 0.962 20 Y CA -0.645 57.434 58.100 -0.034 0.000 1.167 20 Y CB 1.934 40.377 38.460 -0.027 0.000 1.148 20 Y HN 0.710 nan 8.280 nan 0.000 0.463 21 A N 2.083 124.944 122.820 0.067 0.000 2.612 21 A HA 0.524 4.869 4.320 0.043 0.000 0.293 21 A C -0.405 177.205 177.584 0.044 0.000 1.075 21 A CA -0.864 51.203 52.037 0.050 0.000 0.680 21 A CB 1.215 20.256 19.000 0.068 0.000 1.279 21 A HN 0.624 nan 8.150 nan 0.000 0.411 22 N N 0.419 119.134 118.700 0.026 0.000 2.251 22 N HA 0.055 4.821 4.740 0.043 0.000 0.181 22 N C -0.034 175.525 175.510 0.082 0.000 1.019 22 N CA 1.650 54.720 53.050 0.033 0.000 0.862 22 N CB -0.040 38.441 38.487 -0.009 0.000 0.992 22 N HN 0.891 nan 8.380 nan 0.000 0.429 23 D N -2.072 118.420 120.400 0.152 0.000 2.467 23 D HA 0.291 4.957 4.640 0.043 0.000 0.245 23 D C 0.799 177.265 176.300 0.277 0.000 1.038 23 D CA -0.556 53.575 54.000 0.218 0.000 1.038 23 D CB 0.420 41.379 40.800 0.266 0.000 1.278 23 D HN -0.230 nan 8.370 nan 0.000 0.564 24 T N -0.701 114.025 114.554 0.286 0.000 2.635 24 T HA -0.180 4.195 4.350 0.043 0.000 0.267 24 T C 1.225 176.192 174.700 0.444 0.000 1.040 24 T CA 1.690 64.002 62.100 0.354 0.000 1.156 24 T CB -0.670 68.381 68.868 0.305 0.000 0.863 24 T HN 0.596 nan 8.240 nan 0.000 0.430 25 W N 1.323 122.753 121.300 0.218 0.000 2.358 25 W HA -0.173 4.513 4.660 0.044 0.000 0.303 25 W C 2.170 178.767 176.519 0.130 0.000 1.208 25 W CA 1.498 58.938 57.345 0.157 0.000 1.274 25 W CB -0.398 29.080 29.460 0.030 0.000 1.138 25 W HN 0.445 nan 8.180 nan 0.000 0.515 26 H N -0.730 118.540 119.070 0.333 0.000 2.395 26 H HA -0.142 4.440 4.556 0.042 0.000 0.299 26 H C 1.937 177.257 175.328 -0.012 0.000 1.070 26 H CA 1.912 58.002 56.048 0.071 0.000 1.356 26 H CB -0.682 29.166 29.762 0.143 0.000 1.401 26 H HN 0.142 nan 8.280 nan 0.000 0.524 27 L N -0.154 121.150 121.223 0.135 0.000 1.970 27 L HA -0.173 4.192 4.340 0.043 0.000 0.212 27 L C 1.487 178.268 176.870 -0.148 0.000 1.071 27 L CA 1.742 56.544 54.840 -0.063 0.000 0.751 27 L CB -0.688 41.276 42.059 -0.159 0.000 0.889 27 L HN 0.156 nan 8.230 nan 0.000 0.432 28 F N -2.104 117.877 119.950 0.051 0.000 2.502 28 F HA -0.135 4.417 4.527 0.041 0.000 0.298 28 F C 2.204 177.947 175.800 -0.094 0.000 1.111 28 F CA 1.111 59.146 58.000 0.058 0.000 1.445 28 F CB -0.737 38.327 39.000 0.106 0.000 1.081 28 F HN 0.188 nan 8.300 nan 0.000 0.558 29 Y N 0.786 120.939 120.300 -0.245 0.000 2.181 29 Y HA -0.101 4.475 4.550 0.043 0.000 0.288 29 Y C 2.425 178.192 175.900 -0.223 0.000 1.146 29 Y CA 1.502 59.349 58.100 -0.421 0.000 1.164 29 Y CB -0.854 37.118 38.460 -0.812 0.000 0.982 29 Y HN 0.004 nan 8.280 nan 0.000 0.515 30 G N -0.845 108.011 108.800 0.094 0.000 2.408 30 G HA2 -0.317 3.669 3.960 0.043 0.000 0.217 30 G HA3 -0.317 3.669 3.960 0.043 0.000 0.217 30 G C 1.582 176.494 174.900 0.021 0.000 1.150 30 G CA 0.926 46.059 45.100 0.056 0.000 0.776 30 G HN 0.489 nan 8.290 nan 0.000 0.542 31 Y N 2.238 122.412 120.300 -0.210 0.000 2.114 31 Y HA -0.071 4.504 4.550 0.041 0.000 0.284 31 Y C 2.777 178.389 175.900 -0.480 0.000 1.143 31 Y CA 1.254 59.184 58.100 -0.283 0.000 1.135 31 Y CB -0.967 37.364 38.460 -0.215 0.000 0.980 31 Y HN 0.136 nan 8.280 nan 0.000 0.499 32 G N -1.112 107.295 108.800 -0.655 0.000 2.469 32 G HA2 -0.371 3.615 3.960 0.043 0.000 0.220 32 G HA3 -0.371 3.615 3.960 0.043 0.000 0.220 32 G C 1.719 176.335 174.900 -0.474 0.000 1.136 32 G CA 1.068 45.596 45.100 -0.954 0.000 0.759 32 G HN 0.533 nan 8.290 nan 0.000 0.562 33 Y N 1.613 121.657 120.300 -0.426 0.000 2.128 33 Y HA -0.210 4.366 4.550 0.042 0.000 0.284 33 Y C 3.004 178.716 175.900 -0.314 0.000 1.154 33 Y CA 2.202 60.122 58.100 -0.300 0.000 1.149 33 Y CB -0.311 38.036 38.460 -0.188 0.000 0.976 33 Y HN 0.129 nan 8.280 nan 0.000 0.505 34 V N -3.332 116.522 119.914 -0.100 0.000 2.667 34 V HA -0.153 3.993 4.120 0.043 0.000 0.252 34 V C 2.040 177.992 176.094 -0.236 0.000 1.065 34 V CA 1.474 63.659 62.300 -0.192 0.000 1.083 34 V CB -1.377 30.394 31.823 -0.086 0.000 0.692 34 V HN 0.230 nan 8.190 nan 0.000 0.468 35 V N 1.227 121.012 119.914 -0.215 0.000 2.307 35 V HA -0.152 3.993 4.120 0.043 0.000 0.245 35 V C 3.109 179.063 176.094 -0.233 0.000 1.045 35 V CA 2.225 64.406 62.300 -0.198 0.000 1.024 35 V CB -1.179 30.475 31.823 -0.282 0.000 0.651 35 V HN 0.637 nan 8.190 nan 0.000 0.449 36 A N -1.077 121.558 122.820 -0.308 0.000 1.972 36 A HA -0.268 4.077 4.320 0.043 0.000 0.219 36 A C 2.165 179.595 177.584 -0.256 0.000 1.169 36 A CA 1.794 53.708 52.037 -0.206 0.000 0.635 36 A CB -0.398 18.519 19.000 -0.137 0.000 0.810 36 A HN 0.643 nan 8.150 nan 0.000 0.446 37 Q N -0.766 118.658 119.800 -0.626 0.000 2.123 37 Q HA -0.127 4.238 4.340 0.043 0.000 0.199 37 Q C 1.185 177.010 176.000 -0.292 0.000 0.966 37 Q CA 1.368 56.711 55.803 -0.766 0.000 0.845 37 Q CB -0.066 28.082 28.738 -0.983 0.000 0.907 37 Q HN 0.602 nan 8.270 nan 0.000 0.439 38 D N -0.305 119.969 120.400 -0.210 0.000 2.201 38 D HA -0.006 4.659 4.640 0.043 0.000 0.209 38 D C 0.955 177.240 176.300 -0.025 0.000 0.961 38 D CA 0.863 54.805 54.000 -0.097 0.000 0.861 38 D CB 0.369 41.120 40.800 -0.082 0.000 0.997 38 D HN 0.013 nan 8.370 nan 0.000 0.486 39 R N 0.534 121.025 120.500 -0.016 0.000 2.642 39 R HA 0.169 4.534 4.340 0.043 0.000 0.435 39 R C 1.345 177.692 176.300 0.079 0.000 1.046 39 R CA -0.251 55.870 56.100 0.035 0.000 1.103 39 R CB 0.004 30.315 30.300 0.018 0.000 1.425 39 R HN 0.070 nan 8.270 nan 0.000 0.586 40 L N 0.595 121.895 121.223 0.129 0.000 1.990 40 L HA -0.147 4.218 4.340 0.043 0.000 0.213 40 L C 1.856 178.925 176.870 0.331 0.000 1.072 40 L CA 1.906 56.889 54.840 0.239 0.000 0.755 40 L CB -0.570 41.691 42.059 0.336 0.000 0.889 40 L HN 0.190 nan 8.230 nan 0.000 0.432 41 F N -0.029 119.983 119.950 0.104 0.000 2.134 41 F HA -0.237 4.315 4.527 0.043 0.000 0.299 41 F C 2.697 178.439 175.800 -0.097 0.000 1.097 41 F CA 2.097 59.979 58.000 -0.197 0.000 1.264 41 F CB -0.453 38.263 39.000 -0.472 0.000 1.001 41 F HN 0.359 nan 8.300 nan 0.000 0.479 42 Q N -0.367 119.445 119.800 0.020 0.000 2.084 42 Q HA -0.219 4.147 4.340 0.043 0.000 0.202 42 Q C 2.050 178.022 176.000 -0.046 0.000 0.978 42 Q CA 1.810 57.583 55.803 -0.050 0.000 0.844 42 Q CB -0.095 28.662 28.738 0.030 0.000 0.898 42 Q HN 0.346 nan 8.270 nan 0.000 0.426 43 M N 0.295 119.930 119.600 0.058 0.000 2.254 43 M HA -0.103 4.403 4.480 0.043 0.000 0.265 43 M C 1.983 178.481 176.300 0.330 0.000 1.066 43 M CA 1.330 56.740 55.300 0.183 0.000 1.123 43 M CB -0.788 31.886 32.600 0.124 0.000 1.388 43 M HN 0.238 nan 8.290 nan 0.000 0.425 44 E N 1.062 121.417 120.200 0.258 0.000 2.031 44 E HA -0.154 4.222 4.350 0.043 0.000 0.193 44 E C 1.876 178.452 176.600 -0.039 0.000 0.994 44 E CA 1.552 58.095 56.400 0.237 0.000 0.800 44 E CB -0.081 29.836 29.700 0.362 0.000 0.752 44 E HN 0.228 nan 8.360 nan 0.000 0.447 45 M N 0.211 119.634 119.600 -0.296 0.000 2.296 45 M HA 0.046 4.551 4.480 0.043 0.000 0.265 45 M C 2.238 178.417 176.300 -0.203 0.000 1.064 45 M CA 1.441 56.523 55.300 -0.362 0.000 1.109 45 M CB -1.249 30.983 32.600 -0.614 0.000 1.396 45 M HN 0.297 nan 8.290 nan 0.000 0.430 46 A N 0.195 122.950 122.820 -0.109 0.000 1.898 46 A HA -0.173 4.173 4.320 0.043 0.000 0.216 46 A C 2.379 179.935 177.584 -0.045 0.000 1.181 46 A CA 1.739 53.748 52.037 -0.046 0.000 0.620 46 A CB -0.673 18.338 19.000 0.019 0.000 0.819 46 A HN 0.469 nan 8.150 nan 0.000 0.442 47 R N -0.356 120.122 120.500 -0.036 0.000 2.083 47 R HA -0.156 4.209 4.340 0.043 0.000 0.237 47 R C 2.345 178.547 176.300 -0.164 0.000 1.137 47 R CA 1.848 57.844 56.100 -0.172 0.000 0.951 47 R CB -0.269 29.760 30.300 -0.452 0.000 0.851 47 R HN 0.505 nan 8.270 nan 0.000 0.434 48 R N -0.259 120.156 120.500 -0.142 0.000 2.096 48 R HA -0.040 4.326 4.340 0.043 0.000 0.235 48 R C 2.435 178.714 176.300 -0.036 0.000 1.127 48 R CA 1.776 57.806 56.100 -0.116 0.000 0.968 48 R CB -0.073 30.128 30.300 -0.166 0.000 0.861 48 R HN 0.231 nan 8.270 nan 0.000 0.440 49 S N -0.010 115.677 115.700 -0.021 0.000 2.368 49 S HA -0.128 4.367 4.470 0.043 0.000 0.224 49 S C 2.047 176.693 174.600 0.076 0.000 1.029 49 S CA 1.851 60.140 58.200 0.148 0.000 0.988 49 S CB -0.348 62.902 63.200 0.085 0.000 0.838 49 S HN 0.560 nan 8.310 nan 0.000 0.462 50 T N -0.212 114.304 114.554 -0.064 0.000 3.072 50 T HA 0.080 4.455 4.350 0.043 0.000 0.266 50 T C 1.333 175.874 174.700 -0.265 0.000 1.127 50 T CA 0.653 62.641 62.100 -0.186 0.000 1.107 50 T CB -0.163 68.570 68.868 -0.224 0.000 0.910 50 T HN 0.366 nan 8.240 nan 0.000 0.513 51 Q N 0.241 119.956 119.800 -0.142 0.000 2.217 51 Q HA 0.384 4.750 4.340 0.043 0.000 0.217 51 Q C 1.022 177.032 176.000 0.017 0.000 0.844 51 Q CA 0.014 55.788 55.803 -0.048 0.000 0.957 51 Q CB 0.881 29.628 28.738 0.015 0.000 1.127 51 Q HN 0.652 nan 8.270 nan 0.000 0.503 52 G N 2.100 110.893 108.800 -0.010 0.000 2.298 52 G HA2 -0.249 3.736 3.960 0.043 0.000 0.287 52 G HA3 -0.249 3.736 3.960 0.043 0.000 0.287 52 G C 0.306 175.232 174.900 0.043 0.000 1.075 52 G CA 0.685 45.793 45.100 0.013 0.000 0.960 52 G HN 0.356 nan 8.290 nan 0.000 0.502 53 T N -3.621 110.949 114.554 0.027 0.000 3.380 53 T HA 0.472 4.847 4.350 0.043 0.000 0.289 53 T C 1.657 176.317 174.700 -0.067 0.000 1.012 53 T CA 0.554 62.644 62.100 -0.017 0.000 0.944 53 T CB 0.891 69.730 68.868 -0.049 0.000 1.172 53 T HN 0.370 nan 8.240 nan 0.000 0.502 54 V N 1.305 121.199 119.914 -0.033 0.000 2.379 54 V HA -0.004 4.141 4.120 0.043 0.000 0.245 54 V C 3.115 179.107 176.094 -0.170 0.000 1.044 54 V CA 1.890 64.075 62.300 -0.191 0.000 1.036 54 V CB -1.151 30.498 31.823 -0.291 0.000 0.664 54 V HN 0.707 nan 8.190 nan 0.000 0.453 55 A N -0.259 122.571 122.820 0.016 0.000 2.032 55 A HA -0.278 4.067 4.320 0.043 0.000 0.221 55 A C 2.120 179.699 177.584 -0.008 0.000 1.165 55 A CA 1.909 53.991 52.037 0.075 0.000 0.645 55 A CB -0.535 18.545 19.000 0.135 0.000 0.807 55 A HN 0.636 nan 8.150 nan 0.000 0.453 56 E N -0.710 119.454 120.200 -0.060 0.000 2.209 56 E HA -0.156 4.220 4.350 0.043 0.000 0.196 56 E C 1.737 178.253 176.600 -0.140 0.000 0.993 56 E CA 1.685 58.033 56.400 -0.087 0.000 0.819 56 E CB -0.157 29.477 29.700 -0.111 0.000 0.745 56 E HN 0.742 nan 8.360 nan 0.000 0.477 57 V N -3.510 116.271 119.914 -0.222 0.000 3.539 57 V HA 0.143 4.288 4.120 0.043 0.000 0.262 57 V C 1.498 177.527 176.094 -0.109 0.000 1.381 57 V CA 0.075 62.203 62.300 -0.286 0.000 1.060 57 V CB 0.118 31.467 31.823 -0.791 0.000 0.842 57 V HN 0.086 nan 8.190 nan 0.000 0.445 58 L N 1.361 122.526 121.223 -0.096 0.000 2.664 58 L HA 0.697 5.063 4.340 0.043 0.000 0.233 58 L C 1.238 178.225 176.870 0.195 0.000 1.113 58 L CA 0.680 55.540 54.840 0.033 0.000 0.896 58 L CB 0.190 42.103 42.059 -0.242 0.000 1.163 58 L HN 0.664 nan 8.230 nan 0.000 0.497 59 G N 1.624 110.514 108.800 0.150 0.000 2.685 59 G HA2 -0.271 3.715 3.960 0.043 0.000 0.387 59 G HA3 -0.271 3.715 3.960 0.043 0.000 0.387 59 G C 0.552 175.566 174.900 0.190 0.000 1.324 59 G CA 0.011 45.204 45.100 0.155 0.000 0.878 59 G HN 0.326 nan 8.290 nan 0.000 0.527 60 K N -0.666 119.797 120.400 0.106 0.000 2.286 60 K HA -0.129 4.217 4.320 0.043 0.000 0.203 60 K C 1.153 177.768 176.600 0.024 0.000 1.045 60 K CA 2.168 58.494 56.287 0.066 0.000 0.935 60 K CB -0.078 32.442 32.500 0.033 0.000 0.737 60 K HN 0.384 nan 8.250 nan 0.000 0.460 61 D N 0.190 120.576 120.400 -0.024 0.000 2.348 61 D HA -0.052 4.613 4.640 0.043 0.000 0.216 61 D C 0.545 176.581 176.300 -0.440 0.000 0.970 61 D CA 0.790 54.638 54.000 -0.253 0.000 0.889 61 D CB -0.015 40.553 40.800 -0.386 0.000 0.912 61 D HN 0.333 nan 8.370 nan 0.000 0.524 62 F N -0.436 119.535 119.950 0.035 0.000 2.654 62 F HA 0.102 4.652 4.527 0.040 0.000 0.303 62 F C 1.900 177.780 175.800 0.133 0.000 1.099 62 F CA -0.216 57.828 58.000 0.075 0.000 1.270 62 F CB 0.344 39.356 39.000 0.020 0.000 1.024 62 F HN -0.231 nan 8.300 nan 0.000 0.548 63 V N 0.292 120.316 119.914 0.183 0.000 2.270 63 V HA -0.255 3.890 4.120 0.043 0.000 0.245 63 V C 2.742 178.904 176.094 0.113 0.000 1.043 63 V CA 1.687 64.065 62.300 0.131 0.000 1.014 63 V CB -0.329 31.537 31.823 0.072 0.000 0.645 63 V HN 0.228 nan 8.190 nan 0.000 0.447 64 K N -0.249 120.204 120.400 0.088 0.000 2.063 64 K HA -0.239 4.107 4.320 0.043 0.000 0.208 64 K C 2.191 178.848 176.600 0.095 0.000 1.048 64 K CA 2.146 58.473 56.287 0.066 0.000 0.928 64 K CB -0.500 32.026 32.500 0.043 0.000 0.713 64 K HN 0.458 nan 8.250 nan 0.000 0.442 65 F N 2.309 122.281 119.950 0.037 0.000 2.095 65 F HA -0.235 4.314 4.527 0.037 0.000 0.298 65 F C 1.794 177.630 175.800 0.059 0.000 1.104 65 F CA 1.919 59.956 58.000 0.063 0.000 1.232 65 F CB -0.280 38.805 39.000 0.142 0.000 0.987 65 F HN 0.088 nan 8.300 nan 0.000 0.475 66 D N 0.616 121.091 120.400 0.126 0.000 2.104 66 D HA -0.178 4.487 4.640 0.043 0.000 0.194 66 D C 2.214 178.462 176.300 -0.087 0.000 0.994 66 D CA 1.566 55.569 54.000 0.005 0.000 0.830 66 D CB -0.335 40.535 40.800 0.116 0.000 0.959 66 D HN 0.337 nan 8.370 nan 0.000 0.452 67 K N 0.366 120.744 120.400 -0.037 0.000 2.032 67 K HA -0.145 4.201 4.320 0.043 0.000 0.209 67 K C 1.675 178.231 176.600 -0.072 0.000 1.048 67 K CA 1.312 57.576 56.287 -0.038 0.000 0.927 67 K CB -0.027 32.466 32.500 -0.011 0.000 0.712 67 K HN 0.095 nan 8.250 nan 0.000 0.441 68 D N 0.728 121.056 120.400 -0.121 0.000 2.117 68 D HA -0.146 4.520 4.640 0.043 0.000 0.197 68 D C 1.871 178.067 176.300 -0.173 0.000 0.987 68 D CA 0.889 54.807 54.000 -0.136 0.000 0.829 68 D CB -0.108 40.600 40.800 -0.153 0.000 0.961 68 D HN 0.064 nan 8.370 nan 0.000 0.460 69 I N 1.095 121.479 120.570 -0.309 0.000 2.179 69 I HA -0.211 3.985 4.170 0.043 0.000 0.242 69 I C 2.322 178.434 176.117 -0.008 0.000 1.088 69 I CA 1.194 62.341 61.300 -0.254 0.000 1.357 69 I CB -0.804 36.962 38.000 -0.390 0.000 1.051 69 I HN 0.045 nan 8.210 nan 0.000 0.409 70 R N 0.330 120.843 120.500 0.021 0.000 2.115 70 R HA -0.097 4.269 4.340 0.043 0.000 0.230 70 R C 2.174 178.526 176.300 0.087 0.000 1.111 70 R CA 0.809 56.980 56.100 0.117 0.000 0.976 70 R CB -0.309 30.006 30.300 0.025 0.000 0.870 70 R HN 0.404 nan 8.270 nan 0.000 0.445 71 R N 0.263 120.794 120.500 0.050 0.000 2.280 71 R HA 0.003 4.368 4.340 0.043 0.000 0.207 71 R C 1.495 177.858 176.300 0.106 0.000 1.043 71 R CA 0.561 56.700 56.100 0.066 0.000 1.006 71 R CB -0.154 30.166 30.300 0.033 0.000 0.885 71 R HN 0.305 nan 8.270 nan 0.000 0.467 72 N N -0.139 118.639 118.700 0.130 0.000 2.236 72 N HA -0.019 4.746 4.740 0.043 0.000 0.196 72 N C -0.906 174.753 175.510 0.250 0.000 1.114 72 N CA -0.033 53.095 53.050 0.130 0.000 0.859 72 N CB 0.552 39.063 38.487 0.041 0.000 0.982 72 N HN 0.074 nan 8.380 nan 0.000 0.493 73 Y N -2.557 117.788 120.300 0.076 0.000 2.728 73 Y HA 0.499 5.076 4.550 0.045 0.000 0.330 73 Y C -2.107 173.942 175.900 0.249 0.000 1.234 73 Y CA -1.733 56.446 58.100 0.133 0.000 1.070 73 Y CB 0.398 38.901 38.460 0.073 0.000 1.300 73 Y HN -0.110 nan 8.280 nan 0.000 0.467 74 W N 4.915 126.058 121.300 -0.262 0.000 2.516 74 W HA 0.335 5.019 4.660 0.040 0.000 0.293 74 W C -2.422 173.920 176.519 -0.295 0.000 1.006 74 W CA -2.154 55.001 57.345 -0.316 0.000 1.483 74 W CB 2.023 31.417 29.460 -0.110 0.000 1.316 74 W HN 0.498 nan 8.180 nan 0.000 0.411 75 P HA -0.246 nan 4.420 nan 0.000 0.216 75 P C 1.161 178.416 177.300 -0.075 0.000 1.157 75 P CA 1.988 64.939 63.100 -0.248 0.000 0.880 75 P CB 0.384 31.838 31.700 -0.409 0.000 0.791 76 D N -0.755 119.510 120.400 -0.225 0.000 2.149 76 D HA -0.121 4.544 4.640 0.043 0.000 0.198 76 D C 2.004 178.384 176.300 0.132 0.000 0.990 76 D CA 1.596 55.568 54.000 -0.047 0.000 0.839 76 D CB -0.818 39.962 40.800 -0.032 0.000 0.948 76 D HN 0.133 nan 8.370 nan 0.000 0.460 77 A N 0.991 123.976 122.820 0.274 0.000 1.898 77 A HA -0.126 4.220 4.320 0.043 0.000 0.216 77 A C 2.165 179.871 177.584 0.202 0.000 1.181 77 A CA 0.725 52.909 52.037 0.244 0.000 0.620 77 A CB -0.413 18.752 19.000 0.274 0.000 0.819 77 A HN 0.093 nan 8.150 nan 0.000 0.442 78 I N -0.052 120.669 120.570 0.253 0.000 2.226 78 I HA -0.219 3.977 4.170 0.043 0.000 0.245 78 I C 2.545 178.813 176.117 0.251 0.000 1.100 78 I CA 1.493 62.958 61.300 0.275 0.000 1.374 78 I CB -1.349 36.894 38.000 0.405 0.000 1.057 78 I HN 0.365 nan 8.210 nan 0.000 0.413 79 R N 0.651 121.292 120.500 0.234 0.000 2.096 79 R HA -0.111 4.255 4.340 0.043 0.000 0.235 79 R C 2.352 178.713 176.300 0.101 0.000 1.127 79 R CA 1.519 57.707 56.100 0.147 0.000 0.968 79 R CB -0.376 29.928 30.300 0.007 0.000 0.861 79 R HN 0.370 nan 8.270 nan 0.000 0.440 80 A N 1.018 123.895 122.820 0.094 0.000 1.930 80 A HA -0.192 4.154 4.320 0.043 0.000 0.217 80 A C 2.005 179.633 177.584 0.074 0.000 1.175 80 A CA 1.095 53.176 52.037 0.074 0.000 0.627 80 A CB -0.289 18.756 19.000 0.074 0.000 0.815 80 A HN 0.325 nan 8.150 nan 0.000 0.443 81 Q N -0.597 119.257 119.800 0.091 0.000 2.124 81 Q HA -0.095 4.271 4.340 0.043 0.000 0.202 81 Q C 1.932 177.970 176.000 0.064 0.000 0.977 81 Q CA 1.471 57.319 55.803 0.075 0.000 0.850 81 Q CB -0.289 28.500 28.738 0.084 0.000 0.901 81 Q HN 0.752 nan 8.270 nan 0.000 0.429 82 I N 0.322 120.940 120.570 0.081 0.000 2.315 82 I HA -0.219 3.977 4.170 0.043 0.000 0.248 82 I C 2.280 178.430 176.117 0.056 0.000 1.117 82 I CA 0.819 62.161 61.300 0.069 0.000 1.404 82 I CB -0.262 37.799 38.000 0.101 0.000 1.071 82 I HN 0.130 nan 8.210 nan 0.000 0.419 83 A N 0.537 123.391 122.820 0.056 0.000 2.067 83 A HA 0.012 4.357 4.320 0.043 0.000 0.219 83 A C 2.329 179.935 177.584 0.036 0.000 1.158 83 A CA 1.474 53.537 52.037 0.043 0.000 0.661 83 A CB -0.525 18.498 19.000 0.037 0.000 0.801 83 A HN 0.411 nan 8.150 nan 0.000 0.452 84 A N -0.752 122.090 122.820 0.037 0.000 2.251 84 A HA 0.437 4.782 4.320 0.043 0.000 0.209 84 A C 0.825 178.425 177.584 0.026 0.000 1.187 84 A CA -0.256 51.799 52.037 0.030 0.000 0.823 84 A CB -0.335 18.684 19.000 0.031 0.000 0.846 84 A HN 0.427 nan 8.150 nan 0.000 0.486 85 L N 1.525 122.764 121.223 0.027 0.000 2.461 85 L HA 0.139 4.504 4.340 0.043 0.000 0.272 85 L C 1.176 178.059 176.870 0.022 0.000 1.197 85 L CA -0.340 54.512 54.840 0.020 0.000 0.836 85 L CB 0.870 42.938 42.059 0.015 0.000 1.105 85 L HN 0.455 nan 8.230 nan 0.000 0.477 86 S N 2.142 117.853 115.700 0.019 0.000 2.584 86 S HA 0.175 4.671 4.470 0.043 0.000 0.270 86 S C -1.777 172.842 174.600 0.031 0.000 1.346 86 S CA -1.107 57.107 58.200 0.024 0.000 1.018 86 S CB 0.911 64.125 63.200 0.023 0.000 0.899 86 S HN 0.428 nan 8.310 nan 0.000 0.542 87 P HA -0.142 nan 4.420 nan 0.000 0.216 87 P C 1.398 178.734 177.300 0.059 0.000 1.154 87 P CA 1.486 64.613 63.100 0.044 0.000 0.865 87 P CB 0.026 31.749 31.700 0.038 0.000 0.789 88 E N -0.498 119.735 120.200 0.056 0.000 2.077 88 E HA -0.177 4.198 4.350 0.043 0.000 0.193 88 E C 1.680 178.310 176.600 0.050 0.000 0.989 88 E CA 1.438 57.879 56.400 0.069 0.000 0.800 88 E CB -0.679 29.058 29.700 0.063 0.000 0.746 88 E HN 0.147 nan 8.360 nan 0.000 0.452 89 D N -0.449 119.964 120.400 0.021 0.000 2.117 89 D HA -0.145 4.520 4.640 0.043 0.000 0.198 89 D C 1.857 178.141 176.300 -0.027 0.000 0.982 89 D CA 1.029 55.017 54.000 -0.020 0.000 0.828 89 D CB -0.281 40.504 40.800 -0.024 0.000 0.967 89 D HN 0.220 nan 8.370 nan 0.000 0.464 90 M N 0.889 120.499 119.600 0.015 0.000 2.108 90 M HA -0.124 4.382 4.480 0.043 0.000 0.261 90 M C 1.995 178.340 176.300 0.075 0.000 1.066 90 M CA 1.294 56.617 55.300 0.038 0.000 1.107 90 M CB -0.428 32.207 32.600 0.058 0.000 1.356 90 M HN -0.241 nan 8.290 nan 0.000 0.406 91 S N 0.393 116.162 115.700 0.114 0.000 2.402 91 S HA -0.133 4.363 4.470 0.043 0.000 0.233 91 S C 1.818 176.508 174.600 0.150 0.000 1.030 91 S CA 1.605 59.940 58.200 0.225 0.000 1.003 91 S CB -0.684 62.667 63.200 0.252 0.000 0.813 91 S HN 0.595 nan 8.310 nan 0.000 0.477 92 I N 1.013 121.553 120.570 -0.051 0.000 2.142 92 I HA -0.193 4.002 4.170 0.043 0.000 0.240 92 I C 2.035 178.002 176.117 -0.250 0.000 1.078 92 I CA 1.240 62.302 61.300 -0.396 0.000 1.343 92 I CB -0.372 37.227 38.000 -0.668 0.000 1.046 92 I HN 0.250 nan 8.210 nan 0.000 0.405 93 L N -0.166 120.969 121.223 -0.147 0.000 2.109 93 L HA -0.192 4.173 4.340 0.043 0.000 0.207 93 L C 2.628 179.532 176.870 0.057 0.000 1.086 93 L CA 1.057 55.847 54.840 -0.082 0.000 0.760 93 L CB -0.570 41.447 42.059 -0.070 0.000 0.910 93 L HN 0.266 nan 8.230 nan 0.000 0.437 94 Q N 0.579 120.454 119.800 0.125 0.000 2.079 94 Q HA -0.108 4.257 4.340 0.043 0.000 0.200 94 Q C 2.128 178.251 176.000 0.205 0.000 0.974 94 Q CA 1.913 57.852 55.803 0.226 0.000 0.840 94 Q CB -0.461 28.468 28.738 0.319 0.000 0.898 94 Q HN 0.375 nan 8.270 nan 0.000 0.430 95 G N -0.631 108.214 108.800 0.074 0.000 2.459 95 G HA2 -0.329 3.657 3.960 0.043 0.000 0.217 95 G HA3 -0.329 3.657 3.960 0.043 0.000 0.217 95 G C 1.259 176.056 174.900 -0.170 0.000 1.183 95 G CA 0.948 45.809 45.100 -0.399 0.000 0.776 95 G HN 0.477 nan 8.290 nan 0.000 0.552 96 Y N 2.042 122.272 120.300 -0.118 0.000 2.097 96 Y HA -0.102 4.474 4.550 0.043 0.000 0.282 96 Y C 3.008 178.796 175.900 -0.186 0.000 1.152 96 Y CA 1.577 59.589 58.100 -0.146 0.000 1.136 96 Y CB -0.547 37.821 38.460 -0.154 0.000 0.975 96 Y HN 0.256 nan 8.280 nan 0.000 0.498 97 A N -0.080 122.862 122.820 0.204 0.000 1.902 97 A HA -0.201 4.144 4.320 0.043 0.000 0.217 97 A C 1.969 179.582 177.584 0.049 0.000 1.181 97 A CA 2.024 54.167 52.037 0.177 0.000 0.623 97 A CB -0.811 18.333 19.000 0.241 0.000 0.818 97 A HN 0.548 nan 8.150 nan 0.000 0.443 98 D N -0.301 120.105 120.400 0.010 0.000 2.117 98 D HA -0.078 4.587 4.640 0.043 0.000 0.198 98 D C 2.099 178.147 176.300 -0.421 0.000 0.982 98 D CA 1.465 55.455 54.000 -0.016 0.000 0.828 98 D CB -0.804 40.148 40.800 0.253 0.000 0.967 98 D HN 0.435 nan 8.370 nan 0.000 0.464 99 G N 0.670 108.972 108.800 -0.830 0.000 2.418 99 G HA2 -0.250 3.736 3.960 0.043 0.000 0.217 99 G HA3 -0.250 3.736 3.960 0.043 0.000 0.217 99 G C 1.681 176.311 174.900 -0.451 0.000 1.158 99 G CA 0.536 44.954 45.100 -1.137 0.000 0.771 99 G HN 0.193 nan 8.290 nan 0.000 0.545 100 M N 0.537 119.917 119.600 -0.366 0.000 2.132 100 M HA -0.045 4.460 4.480 0.043 0.000 0.263 100 M C 2.339 178.568 176.300 -0.119 0.000 1.065 100 M CA 1.013 56.137 55.300 -0.294 0.000 1.122 100 M CB -0.297 32.012 32.600 -0.484 0.000 1.365 100 M HN 0.122 nan 8.290 nan 0.000 0.411 101 N N 0.855 119.518 118.700 -0.061 0.000 2.223 101 N HA -0.075 4.690 4.740 0.043 0.000 0.185 101 N C 1.674 177.211 175.510 0.046 0.000 1.016 101 N CA 1.558 54.632 53.050 0.041 0.000 0.863 101 N CB -0.467 38.078 38.487 0.096 0.000 0.983 101 N HN 0.328 nan 8.380 nan 0.000 0.429 102 A N 0.637 123.486 122.820 0.047 0.000 1.902 102 A HA -0.157 4.189 4.320 0.043 0.000 0.217 102 A C 2.079 179.775 177.584 0.187 0.000 1.181 102 A CA 1.010 53.158 52.037 0.186 0.000 0.623 102 A CB -1.001 18.196 19.000 0.328 0.000 0.818 102 A HN 0.562 nan 8.150 nan 0.000 0.443 103 W N 0.322 121.553 121.300 -0.115 0.000 2.418 103 W HA -0.099 4.587 4.660 0.043 0.000 0.292 103 W C 1.707 178.135 176.519 -0.151 0.000 1.213 103 W CA 1.356 58.536 57.345 -0.274 0.000 1.283 103 W CB -0.107 29.005 29.460 -0.581 0.000 1.119 103 W HN 0.322 nan 8.180 nan 0.000 0.542 104 I N 0.892 121.402 120.570 -0.100 0.000 2.286 104 I HA -0.321 3.874 4.170 0.043 0.000 0.248 104 I C 2.022 178.026 176.117 -0.188 0.000 1.115 104 I CA 1.534 62.749 61.300 -0.142 0.000 1.392 104 I CB -0.598 37.402 38.000 -0.001 0.000 1.065 104 I HN -0.183 nan 8.210 nan 0.000 0.418 105 D N 1.076 121.403 120.400 -0.122 0.000 2.117 105 D HA -0.177 4.489 4.640 0.043 0.000 0.197 105 D C 2.170 178.353 176.300 -0.196 0.000 0.987 105 D CA 1.305 55.243 54.000 -0.104 0.000 0.829 105 D CB -0.177 40.608 40.800 -0.024 0.000 0.961 105 D HN 0.275 nan 8.370 nan 0.000 0.460 106 K N 0.255 120.468 120.400 -0.311 0.000 2.148 106 K HA -0.055 4.291 4.320 0.043 0.000 0.204 106 K C 2.135 178.426 176.600 -0.515 0.000 1.050 106 K CA 0.372 56.404 56.287 -0.426 0.000 0.942 106 K CB 0.065 32.207 32.500 -0.595 0.000 0.724 106 K HN -0.026 nan 8.250 nan 0.000 0.446 107 V N 1.620 121.155 119.914 -0.632 0.000 2.358 107 V HA -0.250 3.896 4.120 0.043 0.000 0.246 107 V C 1.281 177.208 176.094 -0.280 0.000 1.047 107 V CA 1.892 63.905 62.300 -0.477 0.000 1.035 107 V CB -0.529 31.035 31.823 -0.431 0.000 0.658 107 V HN 0.381 nan 8.190 nan 0.000 0.452 108 N N -0.874 117.684 118.700 -0.237 0.000 2.467 108 N HA -0.065 4.701 4.740 0.043 0.000 0.184 108 N C 1.533 176.967 175.510 -0.127 0.000 1.106 108 N CA 0.856 53.808 53.050 -0.164 0.000 0.892 108 N CB 0.116 38.523 38.487 -0.135 0.000 0.969 108 N HN 0.375 nan 8.380 nan 0.000 0.454 109 T N -0.117 114.352 114.554 -0.143 0.000 3.009 109 T HA 0.091 4.466 4.350 0.043 0.000 0.258 109 T C 0.533 175.175 174.700 -0.096 0.000 1.063 109 T CA 0.713 62.750 62.100 -0.104 0.000 1.139 109 T CB 0.168 68.975 68.868 -0.102 0.000 0.890 109 T HN 0.160 nan 8.240 nan 0.000 0.471 110 N N 0.943 119.568 118.700 -0.125 0.000 2.672 110 N HA 0.176 4.941 4.740 0.043 0.000 0.295 110 N C -2.327 173.125 175.510 -0.096 0.000 1.924 110 N CA -0.928 52.065 53.050 -0.096 0.000 0.851 110 N CB 1.692 40.123 38.487 -0.093 0.000 1.281 110 N HN 0.229 nan 8.380 nan 0.000 0.494 111 P HA -0.106 nan 4.420 nan 0.000 0.222 111 P C 0.558 177.834 177.300 -0.040 0.000 1.147 111 P CA 1.171 64.226 63.100 -0.075 0.000 0.790 111 P CB 0.514 32.172 31.700 -0.071 0.000 0.780 112 E N 0.257 120.438 120.200 -0.032 0.000 2.265 112 E HA -0.119 4.257 4.350 0.043 0.000 0.196 112 E C 1.850 178.446 176.600 -0.007 0.000 0.996 112 E CA 1.953 58.344 56.400 -0.015 0.000 0.832 112 E CB -1.436 28.257 29.700 -0.013 0.000 0.756 112 E HN 0.434 nan 8.360 nan 0.000 0.491 113 T N -3.247 111.300 114.554 -0.011 0.000 2.958 113 T HA 0.251 4.626 4.350 0.043 0.000 0.256 113 T C 1.350 176.062 174.700 0.019 0.000 0.983 113 T CA -0.249 61.855 62.100 0.006 0.000 0.924 113 T CB -0.091 68.782 68.868 0.009 0.000 1.136 113 T HN 0.124 nan 8.240 nan 0.000 0.506 114 L N 0.203 121.421 121.223 -0.008 0.000 2.701 114 L HA 0.532 4.898 4.340 0.043 0.000 0.238 114 L C 0.312 177.200 176.870 0.031 0.000 1.106 114 L CA -0.388 54.459 54.840 0.013 0.000 0.898 114 L CB 0.367 42.361 42.059 -0.109 0.000 1.188 114 L HN 0.196 nan 8.230 nan 0.000 0.508 115 L N 2.995 124.221 121.223 0.004 0.000 2.433 115 L HA 0.303 4.668 4.340 0.043 0.000 0.275 115 L C -2.080 174.861 176.870 0.118 0.000 1.128 115 L CA -1.380 53.481 54.840 0.034 0.000 0.875 115 L CB -0.018 42.036 42.059 -0.007 0.000 1.171 115 L HN -0.195 nan 8.230 nan 0.000 0.463 116 P HA -0.031 nan 4.420 nan 0.000 0.264 116 P C 0.253 177.603 177.300 0.084 0.000 1.183 116 P CA 0.072 63.272 63.100 0.166 0.000 0.763 116 P CB 0.489 32.335 31.700 0.243 0.000 0.807 117 K N 2.779 123.174 120.400 -0.007 0.000 2.160 117 K HA -0.287 4.058 4.320 0.043 0.000 0.206 117 K C 1.426 177.949 176.600 -0.127 0.000 1.047 117 K CA 1.725 57.985 56.287 -0.046 0.000 0.930 117 K CB -0.029 32.440 32.500 -0.051 0.000 0.720 117 K HN 0.345 nan 8.250 nan 0.000 0.450 118 Q N -0.357 119.243 119.800 -0.333 0.000 2.181 118 Q HA -0.136 4.230 4.340 0.043 0.000 0.205 118 Q C 1.706 177.421 176.000 -0.475 0.000 0.980 118 Q CA 1.793 57.202 55.803 -0.657 0.000 0.862 118 Q CB -0.200 27.459 28.738 -1.798 0.000 0.905 118 Q HN 0.302 nan 8.270 nan 0.000 0.429 119 F N 0.126 119.920 119.950 -0.260 0.000 2.146 119 F HA -0.119 4.434 4.527 0.043 0.000 0.298 119 F C 2.066 177.806 175.800 -0.100 0.000 1.096 119 F CA 1.257 59.124 58.000 -0.222 0.000 1.275 119 F CB -0.573 38.286 39.000 -0.236 0.000 1.008 119 F HN 0.162 nan 8.300 nan 0.000 0.480 120 N N -0.340 118.424 118.700 0.107 0.000 2.120 120 N HA -0.168 4.597 4.740 0.043 0.000 0.188 120 N C 1.638 177.181 175.510 0.055 0.000 1.024 120 N CA 2.088 55.179 53.050 0.069 0.000 0.852 120 N CB -0.357 38.150 38.487 0.032 0.000 1.003 120 N HN 0.091 nan 8.380 nan 0.000 0.424 121 T N -0.781 113.781 114.554 0.014 0.000 2.746 121 T HA -0.074 4.301 4.350 0.043 0.000 0.267 121 T C 1.043 175.695 174.700 -0.080 0.000 1.039 121 T CA 1.222 63.280 62.100 -0.070 0.000 1.142 121 T CB -0.379 68.396 68.868 -0.155 0.000 0.866 121 T HN 0.227 nan 8.240 nan 0.000 0.444 122 F N 0.578 120.564 119.950 0.060 0.000 2.776 122 F HA 0.372 4.925 4.527 0.043 0.000 0.300 122 F C 1.795 177.805 175.800 0.350 0.000 1.116 122 F CA -0.001 58.141 58.000 0.237 0.000 1.375 122 F CB -0.107 39.157 39.000 0.441 0.000 1.109 122 F HN 0.284 nan 8.300 nan 0.000 0.585 123 G N 1.059 110.102 108.800 0.405 0.000 2.204 123 G HA2 -0.249 3.737 3.960 0.043 0.000 0.244 123 G HA3 -0.249 3.737 3.960 0.043 0.000 0.244 123 G C -0.249 174.933 174.900 0.471 0.000 1.062 123 G CA 0.178 45.479 45.100 0.335 0.000 0.798 123 G HN 0.434 nan 8.290 nan 0.000 0.496 124 F N -1.816 118.292 119.950 0.263 0.000 2.741 124 F HA 0.864 5.416 4.527 0.042 0.000 0.313 124 F C -0.264 175.687 175.800 0.251 0.000 1.153 124 F CA -0.910 57.228 58.000 0.230 0.000 0.931 124 F CB 0.825 39.958 39.000 0.220 0.000 1.335 124 F HN 0.574 nan 8.300 nan 0.000 0.460 125 T N -0.456 114.149 114.554 0.084 0.000 2.932 125 T HA 0.764 5.140 4.350 0.043 0.000 0.289 125 T C -3.049 171.479 174.700 -0.286 0.000 1.039 125 T CA -2.151 59.789 62.100 -0.266 0.000 1.024 125 T CB 1.955 70.725 68.868 -0.164 0.000 1.090 125 T HN 0.671 nan 8.240 nan 0.000 0.496 126 P HA 0.361 nan 4.420 nan 0.000 0.275 126 P C -0.844 176.408 177.300 -0.080 0.000 1.228 126 P CA -0.523 62.369 63.100 -0.346 0.000 0.786 126 P CB 0.898 32.273 31.700 -0.542 0.000 0.927 127 K N 1.738 122.169 120.400 0.053 0.000 2.306 127 K HA 0.452 4.798 4.320 0.043 0.000 0.236 127 K C 0.513 177.195 176.600 0.136 0.000 1.013 127 K CA -0.935 55.386 56.287 0.057 0.000 0.857 127 K CB 1.775 34.293 32.500 0.031 0.000 1.214 127 K HN 0.328 nan 8.250 nan 0.000 0.449 128 R N 0.226 120.804 120.500 0.130 0.000 2.774 128 R HA 0.093 4.458 4.340 0.043 0.000 0.269 128 R C -0.645 175.805 176.300 0.250 0.000 1.068 128 R CA 0.185 56.423 56.100 0.230 0.000 1.180 128 R CB 0.307 30.698 30.300 0.151 0.000 1.077 128 R HN 0.402 nan 8.270 nan 0.000 0.513 129 W N 0.413 121.748 121.300 0.059 0.000 2.647 129 W HA 0.312 4.996 4.660 0.040 0.000 0.353 129 W C -0.082 176.489 176.519 0.086 0.000 1.080 129 W CA -0.569 56.821 57.345 0.075 0.000 1.208 129 W CB 1.018 30.524 29.460 0.078 0.000 1.396 129 W HN 0.561 nan 8.180 nan 0.000 0.573 130 E N 0.659 121.039 120.200 0.300 0.000 2.392 130 E HA 0.508 4.883 4.350 0.043 0.000 0.269 130 E C -2.358 174.386 176.600 0.241 0.000 0.924 130 E CA -1.982 54.558 56.400 0.234 0.000 0.784 130 E CB 2.489 32.294 29.700 0.176 0.000 1.292 130 E HN -0.062 nan 8.360 nan 0.000 0.447 131 P HA -0.169 nan 4.420 nan 0.000 0.216 131 P C 0.979 178.365 177.300 0.143 0.000 1.150 131 P CA 1.097 64.280 63.100 0.138 0.000 0.843 131 P CB -0.076 31.696 31.700 0.119 0.000 0.787 132 F N 1.171 121.148 119.950 0.045 0.000 2.091 132 F HA -0.243 4.311 4.527 0.045 0.000 0.299 132 F C 1.700 177.516 175.800 0.027 0.000 1.103 132 F CA 1.805 59.825 58.000 0.033 0.000 1.228 132 F CB -0.775 38.239 39.000 0.023 0.000 0.984 132 F HN -0.125 nan 8.300 nan 0.000 0.477 133 D N 0.151 120.568 120.400 0.028 0.000 2.097 133 D HA -0.163 4.502 4.640 0.043 0.000 0.195 133 D C 2.552 178.841 176.300 -0.018 0.000 0.989 133 D CA 1.858 55.783 54.000 -0.124 0.000 0.827 133 D CB -0.698 40.017 40.800 -0.143 0.000 0.966 133 D HN 0.292 nan 8.370 nan 0.000 0.456 134 V N 1.798 121.779 119.914 0.112 0.000 2.332 134 V HA -0.240 3.905 4.120 0.043 0.000 0.248 134 V C 2.616 178.636 176.094 -0.124 0.000 1.055 134 V CA 1.827 64.114 62.300 -0.022 0.000 1.038 134 V CB -0.832 30.859 31.823 -0.219 0.000 0.651 134 V HN 0.179 nan 8.190 nan 0.000 0.450 135 A N -0.831 121.907 122.820 -0.136 0.000 1.930 135 A HA -0.175 4.170 4.320 0.043 0.000 0.217 135 A C 2.179 179.691 177.584 -0.121 0.000 1.175 135 A CA 1.786 53.753 52.037 -0.117 0.000 0.627 135 A CB -0.414 18.532 19.000 -0.089 0.000 0.815 135 A HN 0.400 nan 8.150 nan 0.000 0.443 136 M N -0.381 119.039 119.600 -0.301 0.000 2.349 136 M HA 0.024 4.529 4.480 0.043 0.000 0.266 136 M C 1.890 178.061 176.300 -0.215 0.000 1.076 136 M CA 0.644 55.725 55.300 -0.364 0.000 1.126 136 M CB -0.984 31.224 32.600 -0.654 0.000 1.392 136 M HN 0.285 nan 8.290 nan 0.000 0.440 137 I N -0.301 120.203 120.570 -0.110 0.000 2.118 137 I HA -0.329 3.867 4.170 0.043 0.000 0.241 137 I C 2.432 178.536 176.117 -0.021 0.000 1.070 137 I CA 1.684 62.965 61.300 -0.030 0.000 1.327 137 I CB -1.442 36.589 38.000 0.051 0.000 1.034 137 I HN 0.193 nan 8.210 nan 0.000 0.405 138 F N 1.372 121.248 119.950 -0.124 0.000 2.102 138 F HA -0.190 4.369 4.527 0.052 0.000 0.298 138 F C 2.490 178.232 175.800 -0.096 0.000 1.105 138 F CA 1.564 59.507 58.000 -0.095 0.000 1.239 138 F CB -0.407 38.535 39.000 -0.098 0.000 0.991 138 F HN -0.184 nan 8.300 nan 0.000 0.474 139 V N 0.485 120.358 119.914 -0.069 0.000 2.295 139 V HA -0.252 3.894 4.120 0.043 0.000 0.246 139 V C 2.702 178.635 176.094 -0.269 0.000 1.049 139 V CA 2.058 64.251 62.300 -0.178 0.000 1.024 139 V CB -1.620 30.148 31.823 -0.091 0.000 0.648 139 V HN 0.568 nan 8.190 nan 0.000 0.447 140 G N -0.407 108.233 108.800 -0.267 0.000 2.448 140 G HA2 -0.181 3.805 3.960 0.043 0.000 0.218 140 G HA3 -0.181 3.805 3.960 0.043 0.000 0.218 140 G C 1.601 176.366 174.900 -0.226 0.000 1.135 140 G CA 1.429 46.370 45.100 -0.265 0.000 0.784 140 G HN 0.594 nan 8.290 nan 0.000 0.543 141 T N -3.474 110.948 114.554 -0.220 0.000 3.023 141 T HA 0.313 4.688 4.350 0.043 0.000 0.253 141 T C 1.798 176.360 174.700 -0.229 0.000 1.038 141 T CA 0.751 62.736 62.100 -0.192 0.000 0.962 141 T CB 0.331 69.135 68.868 -0.107 0.000 1.018 141 T HN 0.123 nan 8.240 nan 0.000 0.521 142 M N 1.676 121.074 119.600 -0.335 0.000 3.112 142 M HA 0.663 5.169 4.480 0.043 0.000 0.229 142 M C 2.286 178.417 176.300 -0.282 0.000 1.673 142 M CA 1.113 56.227 55.300 -0.311 0.000 1.303 142 M CB -0.623 31.619 32.600 -0.597 0.000 1.159 142 M HN 0.089 nan 8.290 nan 0.000 0.588 143 A N 0.683 123.261 122.820 -0.404 0.000 1.933 143 A HA -0.090 4.256 4.320 0.043 0.000 0.218 143 A C 1.828 179.320 177.584 -0.153 0.000 1.175 143 A CA 2.056 53.956 52.037 -0.227 0.000 0.628 143 A CB -0.965 17.916 19.000 -0.198 0.000 0.814 143 A HN 0.661 nan 8.150 nan 0.000 0.444 144 N N -1.107 117.478 118.700 -0.191 0.000 2.376 144 N HA -0.025 4.740 4.740 0.043 0.000 0.177 144 N C 1.748 177.141 175.510 -0.195 0.000 1.024 144 N CA 0.979 53.932 53.050 -0.161 0.000 0.893 144 N CB -0.278 38.108 38.487 -0.168 0.000 0.980 144 N HN 0.620 nan 8.380 nan 0.000 0.439 145 R N -0.812 119.508 120.500 -0.300 0.000 2.112 145 R HA 0.069 4.435 4.340 0.043 0.000 0.216 145 R C 0.855 176.845 176.300 -0.516 0.000 1.080 145 R CA 0.916 56.725 56.100 -0.485 0.000 0.996 145 R CB 0.112 29.954 30.300 -0.763 0.000 0.902 145 R HN 0.251 nan 8.270 nan 0.000 0.449 146 Y N -2.106 118.146 120.300 -0.081 0.000 2.430 146 Y HA 0.254 4.790 4.550 -0.023 0.000 0.248 146 Y C 1.439 177.304 175.900 -0.058 0.000 1.108 146 Y CA -0.295 57.766 58.100 -0.065 0.000 1.264 146 Y CB 1.215 39.635 38.460 -0.067 0.000 1.172 146 Y HN -0.010 nan 8.280 nan 0.000 0.520 147 S N -0.542 115.185 115.700 0.044 0.000 2.846 147 S HA 0.081 4.577 4.470 0.043 0.000 0.249 147 S C -0.248 174.354 174.600 0.002 0.000 1.028 147 S CA -0.153 58.062 58.200 0.026 0.000 1.043 147 S CB 0.023 63.233 63.200 0.017 0.000 0.990 147 S HN 0.284 nan 8.310 nan 0.000 0.564 148 D N 1.145 121.537 120.400 -0.013 0.000 2.891 148 D HA 0.358 5.024 4.640 0.043 0.000 0.312 148 D C -0.820 175.471 176.300 -0.015 0.000 1.354 148 D CA 0.012 54.001 54.000 -0.018 0.000 0.838 148 D CB 0.524 41.303 40.800 -0.034 0.000 1.117 148 D HN 0.074 nan 8.370 nan 0.000 0.473 149 S N -0.079 115.617 115.700 -0.007 0.000 2.442 149 S HA 0.674 5.170 4.470 0.043 0.000 0.297 149 S C -0.363 174.232 174.600 -0.008 0.000 1.131 149 S CA -0.506 57.689 58.200 -0.008 0.000 1.092 149 S CB 1.794 64.992 63.200 -0.002 0.000 0.998 149 S HN 0.223 nan 8.310 nan 0.000 0.478 150 T N 0.801 115.350 114.554 -0.009 0.000 2.942 150 T HA 0.484 4.860 4.350 0.043 0.000 0.327 150 T C -0.702 173.996 174.700 -0.004 0.000 1.360 150 T CA -0.529 61.568 62.100 -0.006 0.000 1.055 150 T CB 1.107 69.974 68.868 -0.001 0.000 1.261 150 T HN 0.519 nan 8.240 nan 0.000 0.485 151 S N 2.037 117.738 115.700 0.001 0.000 3.025 151 S HA 0.299 4.795 4.470 0.043 0.000 0.251 151 S C 0.824 175.437 174.600 0.022 0.000 0.954 151 S CA -0.450 57.754 58.200 0.007 0.000 1.092 151 S CB 0.098 63.298 63.200 0.001 0.000 1.079 151 S HN 0.748 nan 8.310 nan 0.000 0.543 152 E N 1.539 121.751 120.200 0.020 0.000 2.085 152 E HA -0.112 4.264 4.350 0.043 0.000 0.194 152 E C 1.364 177.975 176.600 0.018 0.000 0.994 152 E CA 1.757 58.174 56.400 0.027 0.000 0.801 152 E CB -0.370 29.341 29.700 0.018 0.000 0.743 152 E HN 0.664 nan 8.360 nan 0.000 0.453 153 I N 1.413 121.989 120.570 0.010 0.000 2.179 153 I HA -0.273 3.923 4.170 0.043 0.000 0.242 153 I C 1.976 178.099 176.117 0.010 0.000 1.088 153 I CA 1.047 62.349 61.300 0.004 0.000 1.357 153 I CB -0.276 37.725 38.000 0.001 0.000 1.051 153 I HN 0.037 nan 8.210 nan 0.000 0.409 154 D N 0.878 121.289 120.400 0.019 0.000 2.117 154 D HA -0.141 4.524 4.640 0.043 0.000 0.197 154 D C 1.898 178.231 176.300 0.055 0.000 0.987 154 D CA 1.097 55.114 54.000 0.028 0.000 0.829 154 D CB -0.432 40.382 40.800 0.023 0.000 0.961 154 D HN 0.320 nan 8.370 nan 0.000 0.460 155 N N 0.929 119.678 118.700 0.081 0.000 2.061 155 N HA -0.155 4.611 4.740 0.043 0.000 0.193 155 N C 1.894 177.437 175.510 0.056 0.000 1.030 155 N CA 0.442 53.598 53.050 0.176 0.000 0.856 155 N CB -0.615 38.012 38.487 0.233 0.000 1.023 155 N HN 0.176 nan 8.380 nan 0.000 0.424 156 L N 0.918 122.123 121.223 -0.029 0.000 2.141 156 L HA 0.051 4.417 4.340 0.043 0.000 0.209 156 L C 2.029 178.860 176.870 -0.065 0.000 1.094 156 L CA 1.278 56.056 54.840 -0.104 0.000 0.763 156 L CB -0.904 41.111 42.059 -0.073 0.000 0.908 156 L HN 0.145 nan 8.230 nan 0.000 0.437 157 A N -0.613 122.198 122.820 -0.015 0.000 1.902 157 A HA -0.185 4.161 4.320 0.043 0.000 0.217 157 A C 2.223 179.818 177.584 0.019 0.000 1.181 157 A CA 1.835 53.871 52.037 -0.001 0.000 0.623 157 A CB -0.934 18.072 19.000 0.009 0.000 0.818 157 A HN 0.489 nan 8.150 nan 0.000 0.443 158 L N -0.721 120.538 121.223 0.060 0.000 2.056 158 L HA -0.073 4.292 4.340 0.043 0.000 0.207 158 L C 2.209 179.149 176.870 0.116 0.000 1.078 158 L CA 2.054 56.964 54.840 0.117 0.000 0.749 158 L CB -0.584 41.596 42.059 0.202 0.000 0.901 158 L HN 0.324 nan 8.230 nan 0.000 0.433 159 L N -0.758 120.470 121.223 0.007 0.000 2.046 159 L HA -0.167 4.199 4.340 0.043 0.000 0.208 159 L C 2.275 179.111 176.870 -0.056 0.000 1.077 159 L CA 2.447 57.203 54.840 -0.140 0.000 0.747 159 L CB -1.134 40.563 42.059 -0.604 0.000 0.896 159 L HN 0.347 nan 8.230 nan 0.000 0.432 160 T N -0.188 114.333 114.554 -0.055 0.000 2.788 160 T HA -0.120 4.255 4.350 0.043 0.000 0.268 160 T C 1.881 176.582 174.700 0.002 0.000 1.044 160 T CA 1.291 63.373 62.100 -0.030 0.000 1.139 160 T CB -0.437 68.411 68.868 -0.032 0.000 0.867 160 T HN 0.545 nan 8.240 nan 0.000 0.454 161 A N 1.072 123.903 122.820 0.019 0.000 1.930 161 A HA 0.091 4.436 4.320 0.043 0.000 0.217 161 A C 2.266 179.878 177.584 0.047 0.000 1.175 161 A CA 0.975 53.026 52.037 0.024 0.000 0.627 161 A CB -0.726 18.291 19.000 0.028 0.000 0.815 161 A HN 0.465 nan 8.150 nan 0.000 0.443 162 L N -0.644 120.644 121.223 0.107 0.000 2.046 162 L HA -0.194 4.172 4.340 0.043 0.000 0.208 162 L C 2.485 179.473 176.870 0.197 0.000 1.077 162 L CA 1.633 56.602 54.840 0.216 0.000 0.747 162 L CB -0.407 41.816 42.059 0.274 0.000 0.896 162 L HN 0.334 nan 8.230 nan 0.000 0.432 163 K N -0.579 119.885 120.400 0.108 0.000 2.217 163 K HA -0.171 4.175 4.320 0.043 0.000 0.202 163 K C 1.740 178.368 176.600 0.046 0.000 1.051 163 K CA 1.009 57.344 56.287 0.080 0.000 0.952 163 K CB -0.112 32.409 32.500 0.034 0.000 0.736 163 K HN 0.305 nan 8.250 nan 0.000 0.453 164 D N 1.314 121.724 120.400 0.017 0.000 2.162 164 D HA -0.141 4.524 4.640 0.043 0.000 0.203 164 D C 1.813 178.082 176.300 -0.051 0.000 0.967 164 D CA 1.039 55.031 54.000 -0.013 0.000 0.840 164 D CB 0.351 41.138 40.800 -0.021 0.000 0.972 164 D HN 0.089 nan 8.370 nan 0.000 0.482 165 K N -0.908 119.432 120.400 -0.101 0.000 2.044 165 K HA -0.131 4.215 4.320 0.043 0.000 0.204 165 K C 1.388 177.794 176.600 -0.324 0.000 1.049 165 K CA 0.907 57.027 56.287 -0.279 0.000 0.945 165 K CB -0.011 32.204 32.500 -0.475 0.000 0.724 165 K HN 0.100 nan 8.250 nan 0.000 0.440 166 Y N 0.110 120.423 120.300 0.020 0.000 2.458 166 Y HA 0.303 4.878 4.550 0.042 0.000 0.256 166 Y C 0.677 176.588 175.900 0.019 0.000 1.159 166 Y CA 0.257 58.370 58.100 0.022 0.000 1.261 166 Y CB 1.002 39.480 38.460 0.031 0.000 1.119 166 Y HN 0.347 nan 8.280 nan 0.000 0.524 167 G N -0.378 108.497 108.800 0.125 0.000 2.756 167 G HA2 -0.201 3.785 3.960 0.043 0.000 0.678 167 G HA3 -0.201 3.785 3.960 0.043 0.000 0.678 167 G C 0.484 175.437 174.900 0.089 0.000 1.349 167 G CA -0.499 44.653 45.100 0.086 0.000 0.847 167 G HN -0.040 nan 8.290 nan 0.000 0.548 168 V N 1.133 121.081 119.914 0.056 0.000 2.223 168 V HA -0.171 3.974 4.120 0.043 0.000 0.244 168 V C 3.291 179.414 176.094 0.049 0.000 1.045 168 V CA 3.678 66.004 62.300 0.043 0.000 1.000 168 V CB -1.074 30.765 31.823 0.026 0.000 0.635 168 V HN 1.658 nan 8.190 nan 0.000 0.445 169 S N 0.005 115.732 115.700 0.045 0.000 2.356 169 S HA -0.341 4.155 4.470 0.043 0.000 0.223 169 S C 1.973 176.602 174.600 0.047 0.000 1.032 169 S CA 1.983 60.207 58.200 0.041 0.000 1.005 169 S CB -0.592 62.628 63.200 0.033 0.000 0.867 169 S HN 0.534 nan 8.310 nan 0.000 0.449 170 Q N 1.911 121.745 119.800 0.057 0.000 2.119 170 Q HA 0.131 4.497 4.340 0.043 0.000 0.201 170 Q C 2.148 178.174 176.000 0.043 0.000 0.972 170 Q CA 1.697 57.523 55.803 0.039 0.000 0.847 170 Q CB -1.196 27.579 28.738 0.063 0.000 0.903 170 Q HN 0.640 nan 8.270 nan 0.000 0.433 171 G N 0.352 109.223 108.800 0.117 0.000 2.418 171 G HA2 -0.298 3.688 3.960 0.043 0.000 0.217 171 G HA3 -0.298 3.688 3.960 0.043 0.000 0.217 171 G C 1.378 176.351 174.900 0.121 0.000 1.158 171 G CA 1.079 46.272 45.100 0.155 0.000 0.771 171 G HN 0.414 nan 8.290 nan 0.000 0.545 172 M N 1.494 121.146 119.600 0.087 0.000 2.117 172 M HA 0.176 4.682 4.480 0.043 0.000 0.262 172 M C 2.655 179.035 176.300 0.133 0.000 1.065 172 M CA 1.633 56.990 55.300 0.096 0.000 1.114 172 M CB -0.406 32.229 32.600 0.059 0.000 1.361 172 M HN 0.223 nan 8.290 nan 0.000 0.408 173 A N -1.168 121.699 122.820 0.079 0.000 1.933 173 A HA -0.075 4.270 4.320 0.043 0.000 0.218 173 A C 2.127 179.739 177.584 0.047 0.000 1.175 173 A CA 1.858 53.930 52.037 0.057 0.000 0.628 173 A CB -1.106 17.904 19.000 0.016 0.000 0.814 173 A HN 0.383 nan 8.150 nan 0.000 0.444 174 V N -1.460 118.463 119.914 0.014 0.000 2.453 174 V HA -0.176 3.969 4.120 0.043 0.000 0.247 174 V C 2.211 178.349 176.094 0.074 0.000 1.048 174 V CA 1.757 64.043 62.300 -0.024 0.000 1.049 174 V CB -0.931 30.793 31.823 -0.164 0.000 0.672 174 V HN 0.620 nan 8.190 nan 0.000 0.457 175 F N 2.044 121.997 119.950 0.005 0.000 2.126 175 F HA -0.177 4.377 4.527 0.044 0.000 0.299 175 F C 2.160 177.975 175.800 0.025 0.000 1.096 175 F CA 1.732 59.740 58.000 0.013 0.000 1.255 175 F CB -0.260 38.752 39.000 0.019 0.000 0.997 175 F HN 0.199 nan 8.300 nan 0.000 0.479 176 N N 0.248 119.046 118.700 0.163 0.000 2.550 176 N HA -0.142 4.624 4.740 0.043 0.000 0.186 176 N C 1.636 177.212 175.510 0.110 0.000 1.110 176 N CA 0.708 53.825 53.050 0.112 0.000 0.912 176 N CB -0.301 38.284 38.487 0.164 0.000 0.968 176 N HN 0.592 nan 8.380 nan 0.000 0.448 177 Q N -0.028 119.810 119.800 0.064 0.000 2.349 177 Q HA 0.151 4.517 4.340 0.043 0.000 0.209 177 Q C 1.490 177.547 176.000 0.094 0.000 0.920 177 Q CA 0.231 56.108 55.803 0.123 0.000 0.901 177 Q CB 0.383 29.152 28.738 0.052 0.000 1.021 177 Q HN 0.267 nan 8.270 nan 0.000 0.519 178 L N 0.041 121.198 121.223 -0.109 0.000 2.354 178 L HA 0.165 4.530 4.340 0.043 0.000 0.212 178 L C 0.845 177.409 176.870 -0.510 0.000 1.091 178 L CA 0.429 55.125 54.840 -0.240 0.000 0.828 178 L CB 0.432 42.376 42.059 -0.192 0.000 0.973 178 L HN -0.111 nan 8.230 nan 0.000 0.461 179 K N 0.861 120.884 120.400 -0.628 0.000 2.954 179 K HA 0.142 4.488 4.320 0.043 0.000 0.171 179 K C -1.005 175.257 176.600 -0.563 0.000 1.079 179 K CA -0.738 55.079 56.287 -0.783 0.000 0.908 179 K CB -0.170 31.735 32.500 -0.990 0.000 1.142 179 K HN 0.091 nan 8.250 nan 0.000 0.613 180 W N 2.286 123.456 121.300 -0.217 0.000 2.148 180 W HA 0.178 4.865 4.660 0.045 0.000 0.347 180 W C 0.807 177.268 176.519 -0.097 0.000 1.288 180 W CA -0.976 56.293 57.345 -0.125 0.000 1.252 180 W CB 0.072 29.484 29.460 -0.080 0.000 1.156 180 W HN 0.244 nan 8.180 nan 0.000 0.580 181 L N 3.133 124.494 121.223 0.232 0.000 2.023 181 L HA 0.089 4.454 4.340 0.043 0.000 0.205 181 L C 0.714 177.698 176.870 0.190 0.000 1.073 181 L CA 1.760 56.682 54.840 0.137 0.000 0.745 181 L CB -0.736 41.396 42.059 0.121 0.000 0.900 181 L HN 0.474 nan 8.230 nan 0.000 0.435 182 V N -2.716 117.334 119.914 0.227 0.000 3.078 182 V HA 0.600 4.745 4.120 0.043 0.000 0.311 182 V C -0.934 175.152 176.094 -0.013 0.000 1.138 182 V CA -0.976 61.418 62.300 0.157 0.000 1.007 182 V CB 1.640 33.520 31.823 0.096 0.000 1.045 182 V HN 0.306 nan 8.190 nan 0.000 0.432 183 N N 2.354 120.958 118.700 -0.160 0.000 2.533 183 N HA 0.507 5.273 4.740 0.043 0.000 0.289 183 N C -2.092 173.283 175.510 -0.224 0.000 1.103 183 N CA -1.643 51.139 53.050 -0.447 0.000 0.877 183 N CB 2.567 40.496 38.487 -0.929 0.000 1.419 183 N HN 0.511 nan 8.380 nan 0.000 0.517 184 P HA -0.065 nan 4.420 nan 0.000 0.225 184 P C 0.864 178.107 177.300 -0.095 0.000 1.148 184 P CA 0.913 63.956 63.100 -0.095 0.000 0.779 184 P CB 0.182 31.836 31.700 -0.075 0.000 0.780 185 S N -1.520 114.096 115.700 -0.139 0.000 2.593 185 S HA 0.320 4.815 4.470 0.043 0.000 0.217 185 S C 1.046 175.596 174.600 -0.084 0.000 0.966 185 S CA -0.291 57.844 58.200 -0.109 0.000 0.914 185 S CB -0.740 62.381 63.200 -0.131 0.000 0.776 185 S HN 0.164 nan 8.310 nan 0.000 0.523 186 A N 3.156 125.929 122.820 -0.079 0.000 2.491 186 A HA 0.495 4.840 4.320 0.043 0.000 0.261 186 A C -2.272 175.302 177.584 -0.016 0.000 1.101 186 A CA -1.150 50.869 52.037 -0.030 0.000 0.772 186 A CB -0.566 18.435 19.000 0.001 0.000 1.043 186 A HN 0.333 nan 8.150 nan 0.000 0.501 187 P HA 0.208 nan 4.420 nan 0.000 0.267 187 P C -0.008 177.291 177.300 -0.002 0.000 1.209 187 P CA 0.418 63.515 63.100 -0.006 0.000 0.763 187 P CB 0.678 32.376 31.700 -0.002 0.000 0.816 188 T N -1.203 113.350 114.554 -0.003 0.000 2.885 188 T HA 0.295 4.671 4.350 0.043 0.000 0.285 188 T C 1.096 175.795 174.700 -0.001 0.000 1.019 188 T CA -0.578 61.521 62.100 -0.002 0.000 1.010 188 T CB 1.183 70.051 68.868 0.001 0.000 1.022 188 T HN 0.108 nan 8.240 nan 0.000 0.466 189 T N 1.708 116.260 114.554 -0.003 0.000 2.788 189 T HA 0.092 4.467 4.350 0.043 0.000 0.268 189 T C 0.780 175.482 174.700 0.003 0.000 1.044 189 T CA 0.994 63.093 62.100 -0.002 0.000 1.139 189 T CB -0.401 68.464 68.868 -0.005 0.000 0.867 189 T HN 0.568 nan 8.240 nan 0.000 0.454 190 I N 1.641 122.215 120.570 0.006 0.000 2.315 190 I HA 0.411 4.606 4.170 0.043 0.000 0.291 190 I C 0.427 176.552 176.117 0.013 0.000 1.006 190 I CA -1.023 60.285 61.300 0.012 0.000 1.265 190 I CB 1.156 39.169 38.000 0.021 0.000 1.387 190 I HN 0.079 nan 8.210 nan 0.000 0.475 191 A N 5.313 128.140 122.820 0.011 0.000 2.425 191 A HA 0.103 4.448 4.320 0.043 0.000 0.242 191 A C 1.250 178.842 177.584 0.014 0.000 1.077 191 A CA -0.162 51.880 52.037 0.009 0.000 0.781 191 A CB 0.709 19.713 19.000 0.006 0.000 1.020 191 A HN 0.697 nan 8.150 nan 0.000 0.494 192 V N 1.409 121.330 119.914 0.012 0.000 2.469 192 V HA -0.281 3.864 4.120 0.043 0.000 0.251 192 V C 2.257 178.360 176.094 0.014 0.000 1.064 192 V CA 2.881 65.190 62.300 0.015 0.000 1.066 192 V CB -0.836 30.992 31.823 0.010 0.000 0.667 192 V HN 1.006 nan 8.190 nan 0.000 0.461 193 Q N -0.318 119.489 119.800 0.011 0.000 2.226 193 Q HA -0.163 4.202 4.340 0.043 0.000 0.204 193 Q C 2.197 178.205 176.000 0.013 0.000 0.975 193 Q CA 1.889 57.698 55.803 0.010 0.000 0.866 193 Q CB -0.175 28.567 28.738 0.007 0.000 0.915 193 Q HN 0.643 nan 8.270 nan 0.000 0.440 194 E N 0.055 120.264 120.200 0.016 0.000 2.051 194 E HA 0.020 4.396 4.350 0.043 0.000 0.189 194 E C 0.583 177.197 176.600 0.023 0.000 0.979 194 E CA 1.172 57.583 56.400 0.018 0.000 0.803 194 E CB 0.238 29.950 29.700 0.020 0.000 0.761 194 E HN 0.342 nan 8.360 nan 0.000 0.451 195 S N 0.073 115.791 115.700 0.030 0.000 2.656 195 S HA 0.379 4.875 4.470 0.043 0.000 0.265 195 S C -1.098 173.534 174.600 0.053 0.000 1.110 195 S CA -1.133 57.090 58.200 0.039 0.000 0.821 195 S CB 1.430 64.658 63.200 0.047 0.000 1.099 195 S HN 0.228 nan 8.310 nan 0.000 0.471 196 N N -0.307 118.433 118.700 0.067 0.000 2.525 196 N HA 0.362 5.128 4.740 0.043 0.000 0.270 196 N C -1.978 173.624 175.510 0.154 0.000 1.321 196 N CA -0.591 52.519 53.050 0.099 0.000 0.797 196 N CB 1.254 39.786 38.487 0.075 0.000 1.529 196 N HN 0.676 nan 8.380 nan 0.000 0.491 197 Y N 1.596 121.921 120.300 0.043 0.000 2.359 197 Y HA 0.333 4.914 4.550 0.050 0.000 0.334 197 Y C -1.393 174.541 175.900 0.055 0.000 1.058 197 Y CA -1.439 56.697 58.100 0.060 0.000 1.244 197 Y CB 0.961 39.475 38.460 0.090 0.000 1.187 197 Y HN 0.482 nan 8.280 nan 0.000 0.510 198 P HA 0.079 nan 4.420 nan 0.000 0.249 198 P C -0.635 176.525 177.300 -0.232 0.000 1.229 198 P CA 0.648 63.636 63.100 -0.186 0.000 0.788 198 P CB 0.309 31.900 31.700 -0.181 0.000 1.072 199 L N 0.253 121.252 121.223 -0.374 0.000 2.334 199 L HA 0.385 4.751 4.340 0.043 0.000 0.277 199 L C 0.672 177.470 176.870 -0.120 0.000 1.075 199 L CA -0.658 53.989 54.840 -0.321 0.000 0.804 199 L CB 1.018 42.793 42.059 -0.473 0.000 1.174 199 L HN -0.245 nan 8.230 nan 0.000 0.438 200 K N 2.680 122.938 120.400 -0.237 0.000 2.259 200 K HA 0.601 4.946 4.320 0.043 0.000 0.252 200 K C -1.176 175.270 176.600 -0.257 0.000 0.936 200 K CA -0.535 55.714 56.287 -0.064 0.000 0.810 200 K CB 2.378 34.866 32.500 -0.021 0.000 1.143 200 K HN 0.193 nan 8.250 nan 0.000 0.427 201 F N 0.461 120.455 119.950 0.073 0.000 2.522 201 F HA 0.284 4.840 4.527 0.050 0.000 0.324 201 F C 1.058 176.896 175.800 0.064 0.000 1.077 201 F CA -0.949 57.094 58.000 0.072 0.000 0.944 201 F CB 1.106 40.161 39.000 0.092 0.000 1.175 201 F HN 0.400 nan 8.300 nan 0.000 0.468 202 N N 2.165 121.000 118.700 0.225 0.000 2.492 202 N HA 0.019 4.785 4.740 0.043 0.000 0.262 202 N C -0.429 175.185 175.510 0.173 0.000 1.202 202 N CA 0.148 53.289 53.050 0.151 0.000 0.926 202 N CB 0.825 39.376 38.487 0.107 0.000 1.078 202 N HN 0.875 nan 8.380 nan 0.000 0.454 203 Q N 1.961 121.846 119.800 0.142 0.000 2.144 203 Q HA 0.212 4.577 4.340 0.043 0.000 0.305 203 Q C -0.692 175.383 176.000 0.124 0.000 0.876 203 Q CA -0.414 55.481 55.803 0.153 0.000 1.130 203 Q CB 0.519 29.358 28.738 0.168 0.000 1.267 203 Q HN 0.489 nan 8.270 nan 0.000 0.433 204 Q N 0.857 120.708 119.800 0.086 0.000 2.112 204 Q HA 0.106 4.471 4.340 0.043 0.000 0.222 204 Q C -0.341 175.669 176.000 0.017 0.000 0.798 204 Q CA -0.257 55.577 55.803 0.052 0.000 1.060 204 Q CB 0.566 29.331 28.738 0.045 0.000 1.184 204 Q HN 0.528 nan 8.270 nan 0.000 0.475 205 N N 0.831 119.539 118.700 0.014 0.000 2.727 205 N HA -0.176 4.590 4.740 0.043 0.000 0.249 205 N C -0.244 175.263 175.510 -0.005 0.000 1.048 205 N CA 0.839 53.879 53.050 -0.017 0.000 0.714 205 N CB -1.178 37.259 38.487 -0.083 0.000 0.959 205 N HN 0.047 nan 8.380 nan 0.000 0.544 206 S N -0.497 115.212 115.700 0.016 0.000 2.595 206 S HA -0.154 4.342 4.470 0.043 0.000 0.235 206 S C 1.729 176.334 174.600 0.009 0.000 0.974 206 S CA 0.836 59.044 58.200 0.013 0.000 0.942 206 S CB -0.062 63.151 63.200 0.022 0.000 0.766 206 S HN 0.723 nan 8.310 nan 0.000 0.536 207 Q N 1.713 121.518 119.800 0.009 0.000 2.437 207 Q HA -0.049 4.317 4.340 0.043 0.000 0.210 207 Q C 0.908 176.906 176.000 -0.003 0.000 0.972 207 Q CA 0.811 56.617 55.803 0.006 0.000 0.903 207 Q CB -0.911 27.832 28.738 0.009 0.000 0.967 207 Q HN 0.591 nan 8.270 nan 0.000 0.486 208 T N 0.000 114.549 114.554 -0.009 0.000 3.816 208 T HA 0.000 4.376 4.350 0.043 0.000 0.228 208 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 208 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658