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 1uk3_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQCSG DATA SEQUENCE V 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.808 175.800 0.013 0.000 0.967 3 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 3 F CB 0.000 38.944 39.000 -0.093 0.000 1.145 4 R N 4.471 124.920 120.500 -0.085 0.000 2.532 4 R HA 0.537 4.877 4.340 0.000 0.000 0.297 4 R C -1.221 175.024 176.300 -0.091 0.000 0.984 4 R CA -0.916 55.158 56.100 -0.044 0.000 0.884 4 R CB 1.508 31.780 30.300 -0.046 0.000 1.182 4 R HN 0.603 nan 8.270 nan 0.000 0.442 5 K N 5.236 125.637 120.400 0.001 0.000 2.339 5 K HA 0.212 4.532 4.320 0.000 0.000 0.286 5 K C -0.521 176.074 176.600 -0.008 0.000 1.050 5 K CA -0.047 56.279 56.287 0.065 0.000 0.956 5 K CB 1.051 33.632 32.500 0.135 0.000 0.990 5 K HN 0.369 nan 8.250 nan 0.000 0.475 6 M N 2.100 121.670 119.600 -0.050 0.000 2.598 6 M HA 0.471 4.951 4.480 0.000 0.000 0.317 6 M C -0.313 175.890 176.300 -0.161 0.000 1.201 6 M CA -0.949 54.293 55.300 -0.096 0.000 0.971 6 M CB 2.221 34.745 32.600 -0.126 0.000 1.657 6 M HN 0.866 nan 8.290 nan 0.000 0.470 7 A N 0.825 123.569 122.820 -0.127 0.000 2.269 7 A HA 0.819 5.140 4.320 0.000 0.000 0.327 7 A C -0.966 176.525 177.584 -0.156 0.000 1.112 7 A CA -0.584 51.360 52.037 -0.155 0.000 0.865 7 A CB 0.477 19.456 19.000 -0.035 0.000 1.227 7 A HN 0.637 nan 8.150 nan 0.000 0.498 8 F N 0.357 120.283 119.950 -0.040 0.000 2.450 8 F HA 0.368 4.896 4.527 0.000 0.000 0.339 8 F C -1.698 174.183 175.800 0.134 0.000 1.146 8 F CA -1.273 56.757 58.000 0.049 0.000 1.267 8 F CB 0.079 39.131 39.000 0.087 0.000 1.178 8 F HN 0.276 nan 8.300 nan 0.000 0.585 9 P HA 0.012 nan 4.420 nan 0.000 0.265 9 P C 0.062 177.537 177.300 0.291 0.000 1.193 9 P CA 0.200 63.437 63.100 0.228 0.000 0.765 9 P CB 0.606 32.405 31.700 0.165 0.000 0.823 10 S N 1.136 116.984 115.700 0.247 0.000 2.605 10 S HA 0.083 4.553 4.470 0.000 0.000 0.217 10 S C 1.911 176.553 174.600 0.070 0.000 0.958 10 S CA 0.295 58.631 58.200 0.227 0.000 0.919 10 S CB -0.805 62.548 63.200 0.255 0.000 0.780 10 S HN 0.478 nan 8.310 nan 0.000 0.507 11 G N 2.927 111.765 108.800 0.063 0.000 2.514 11 G HA2 -0.229 3.732 3.960 0.000 0.000 0.217 11 G HA3 -0.229 3.732 3.960 0.000 0.000 0.217 11 G C 1.452 176.341 174.900 -0.019 0.000 1.198 11 G CA 0.838 45.953 45.100 0.025 0.000 0.780 11 G HN 0.585 nan 8.290 nan 0.000 0.565 12 K N -0.146 120.227 120.400 -0.045 0.000 2.152 12 K HA -0.044 4.277 4.320 0.000 0.000 0.206 12 K C 2.446 178.976 176.600 -0.118 0.000 1.048 12 K CA 1.144 57.384 56.287 -0.078 0.000 0.933 12 K CB -0.164 32.281 32.500 -0.092 0.000 0.721 12 K HN 0.288 nan 8.250 nan 0.000 0.447 13 V N 1.174 120.952 119.914 -0.227 0.000 2.649 13 V HA -0.117 4.003 4.120 0.000 0.000 0.248 13 V C 1.829 177.877 176.094 -0.077 0.000 1.054 13 V CA 1.255 63.422 62.300 -0.221 0.000 1.073 13 V CB -0.276 31.160 31.823 -0.645 0.000 0.699 13 V HN 0.269 nan 8.190 nan 0.000 0.463 14 E N 1.107 121.279 120.200 -0.048 0.000 2.085 14 E HA -0.180 4.170 4.350 0.000 0.000 0.194 14 E C 2.168 178.779 176.600 0.018 0.000 0.994 14 E CA 1.347 57.751 56.400 0.007 0.000 0.801 14 E CB -0.421 29.295 29.700 0.026 0.000 0.743 14 E HN 0.624 nan 8.360 nan 0.000 0.453 15 G N -0.325 108.476 108.800 0.002 0.000 2.807 15 G HA2 -0.163 3.798 3.960 0.000 0.000 0.207 15 G HA3 -0.163 3.798 3.960 0.000 0.000 0.207 15 G C 0.923 175.827 174.900 0.006 0.000 1.151 15 G CA 0.288 45.391 45.100 0.006 0.000 0.800 15 G HN 0.269 nan 8.290 nan 0.000 0.523 16 C N 0.104 119.415 119.300 0.019 0.000 3.491 16 C HA 0.446 4.906 4.460 0.000 0.000 0.298 16 C C 0.340 175.384 174.990 0.090 0.000 1.424 16 C CA -0.793 58.242 59.018 0.028 0.000 1.772 16 C CB -0.549 27.164 27.740 -0.044 0.000 2.447 16 C HN 0.257 nan 8.230 nan 0.000 0.670 17 M N 2.503 122.150 119.600 0.078 0.000 2.144 17 M HA 0.530 5.010 4.480 0.000 0.000 0.356 17 M C -0.204 176.128 176.300 0.053 0.000 1.217 17 M CA 0.011 55.341 55.300 0.049 0.000 1.087 17 M CB 0.701 33.316 32.600 0.024 0.000 1.609 17 M HN 0.164 nan 8.290 nan 0.000 0.467 18 V N 1.302 121.215 119.914 -0.001 0.000 3.102 18 V HA 0.621 4.741 4.120 0.000 0.000 0.312 18 V C -0.798 175.231 176.094 -0.109 0.000 1.135 18 V CA -1.041 61.217 62.300 -0.070 0.000 1.022 18 V CB 2.085 33.811 31.823 -0.162 0.000 1.056 18 V HN 0.881 nan 8.190 nan 0.000 0.436 19 Q N 1.232 120.954 119.800 -0.130 0.000 2.303 19 Q HA 0.671 5.011 4.340 0.000 0.000 0.257 19 Q C -1.579 174.342 176.000 -0.132 0.000 0.941 19 Q CA -0.504 55.217 55.803 -0.136 0.000 0.931 19 Q CB 1.808 30.462 28.738 -0.139 0.000 1.215 19 Q HN 0.794 nan 8.270 nan 0.000 0.437 20 V N 3.987 123.828 119.914 -0.122 0.000 2.409 20 V HA 0.450 4.571 4.120 0.000 0.000 0.291 20 V C -0.531 175.528 176.094 -0.059 0.000 1.020 20 V CA -0.515 61.726 62.300 -0.099 0.000 0.848 20 V CB 1.917 33.665 31.823 -0.124 0.000 0.990 20 V HN 0.847 nan 8.190 nan 0.000 0.430 21 T N 3.680 118.222 114.554 -0.019 0.000 2.840 21 T HA 0.388 4.738 4.350 0.000 0.000 0.287 21 T C -0.815 173.900 174.700 0.026 0.000 0.991 21 T CA -0.316 61.780 62.100 -0.007 0.000 0.964 21 T CB 1.354 70.206 68.868 -0.027 0.000 0.954 21 T HN 0.718 nan 8.240 nan 0.000 0.438 22 C N 3.434 122.744 119.300 0.017 0.000 2.408 22 C HA 0.811 5.271 4.460 0.000 0.000 0.321 22 C C 1.576 176.529 174.990 -0.062 0.000 1.245 22 C CA 1.025 60.017 59.018 -0.045 0.000 1.523 22 C CB -0.426 27.311 27.740 -0.006 0.000 2.178 22 C HN 1.228 nan 8.230 nan 0.000 0.488 23 G N 4.327 113.066 108.800 -0.101 0.000 2.685 23 G HA2 -0.359 3.601 3.960 0.000 0.000 0.329 23 G HA3 -0.359 3.601 3.960 0.000 0.000 0.329 23 G C 1.109 175.986 174.900 -0.038 0.000 1.271 23 G CA 1.123 46.181 45.100 -0.070 0.000 1.003 23 G HN 1.258 nan 8.290 nan 0.000 0.549 24 T N 0.695 115.237 114.554 -0.021 0.000 3.107 24 T HA 0.425 4.776 4.350 0.000 0.000 0.249 24 T C 0.888 175.593 174.700 0.007 0.000 1.096 24 T CA 1.622 63.719 62.100 -0.006 0.000 1.012 24 T CB -0.381 68.487 68.868 -0.000 0.000 0.977 24 T HN 0.628 nan 8.240 nan 0.000 0.527 25 T N 1.469 116.029 114.554 0.010 0.000 2.902 25 T HA 0.551 4.901 4.350 0.000 0.000 0.283 25 T C -0.607 174.094 174.700 0.003 0.000 1.009 25 T CA -0.342 61.771 62.100 0.023 0.000 1.051 25 T CB 1.712 70.608 68.868 0.047 0.000 0.999 25 T HN -0.007 nan 8.240 nan 0.000 0.474 26 T N 3.512 118.066 114.554 0.000 0.000 2.937 26 T HA 0.616 4.966 4.350 0.000 0.000 0.297 26 T C -1.133 173.540 174.700 -0.044 0.000 0.991 26 T CA -0.635 61.445 62.100 -0.033 0.000 0.990 26 T CB 0.465 69.308 68.868 -0.042 0.000 0.991 26 T HN 0.487 nan 8.240 nan 0.000 0.440 27 L N 1.658 122.833 121.223 -0.080 0.000 2.389 27 L HA 0.773 5.113 4.340 0.000 0.000 0.249 27 L C -0.393 176.400 176.870 -0.128 0.000 1.083 27 L CA -1.133 53.647 54.840 -0.099 0.000 0.876 27 L CB 0.726 42.712 42.059 -0.123 0.000 1.489 27 L HN 0.262 nan 8.230 nan 0.000 0.412 28 N N -0.455 118.167 118.700 -0.130 0.000 2.445 28 N HA 0.685 5.425 4.740 0.000 0.000 0.264 28 N C -0.435 174.995 175.510 -0.133 0.000 1.227 28 N CA 0.187 53.164 53.050 -0.122 0.000 0.963 28 N CB 1.561 39.991 38.487 -0.095 0.000 1.188 28 N HN 1.008 nan 8.380 nan 0.000 0.491 29 G N -0.128 108.606 108.800 -0.110 0.000 2.696 29 G HA2 0.470 4.430 3.960 0.000 0.000 0.295 29 G HA3 0.470 4.430 3.960 0.000 0.000 0.295 29 G C -1.387 173.478 174.900 -0.057 0.000 1.398 29 G CA -0.552 44.485 45.100 -0.104 0.000 0.920 29 G HN 0.386 nan 8.290 nan 0.000 0.492 30 L N 1.547 122.746 121.223 -0.041 0.000 2.272 30 L HA 0.471 4.812 4.340 0.000 0.000 0.289 30 L C -1.032 175.904 176.870 0.110 0.000 1.032 30 L CA -0.968 53.839 54.840 -0.055 0.000 0.810 30 L CB 1.080 42.987 42.059 -0.254 0.000 1.205 30 L HN 0.643 nan 8.230 nan 0.000 0.422 31 W N 7.981 129.205 121.300 -0.126 0.000 2.283 31 W HA 0.500 5.160 4.660 0.000 0.000 0.317 31 W C -1.654 174.797 176.519 -0.114 0.000 1.042 31 W CA -1.092 56.198 57.345 -0.092 0.000 1.348 31 W CB 0.512 29.920 29.460 -0.086 0.000 1.216 31 W HN 0.227 nan 8.180 nan 0.000 0.404 32 L N 8.030 129.257 121.223 0.007 0.000 2.356 32 L HA 0.298 4.638 4.340 0.000 0.000 0.277 32 L C 0.660 177.477 176.870 -0.089 0.000 0.996 32 L CA -0.837 53.873 54.840 -0.217 0.000 0.822 32 L CB 1.653 43.465 42.059 -0.411 0.000 1.256 32 L HN 0.432 nan 8.230 nan 0.000 0.413 33 D N 1.996 122.282 120.400 -0.189 0.000 3.927 33 D HA -0.284 4.356 4.640 0.000 0.000 0.142 33 D C 0.382 176.688 176.300 0.010 0.000 0.830 33 D CA 2.298 56.245 54.000 -0.089 0.000 1.091 33 D CB -0.267 40.554 40.800 0.034 0.000 0.495 33 D HN 0.964 nan 8.370 nan 0.000 0.489 34 D N 0.594 121.061 120.400 0.112 0.000 2.463 34 D HA 0.174 4.814 4.640 0.000 0.000 0.224 34 D C -0.277 176.110 176.300 0.145 0.000 1.174 34 D CA 0.075 54.191 54.000 0.193 0.000 0.829 34 D CB 0.113 40.973 40.800 0.100 0.000 0.993 34 D HN 0.131 nan 8.370 nan 0.000 0.497 35 T N -0.498 114.145 114.554 0.149 0.000 2.887 35 T HA 0.548 4.898 4.350 0.000 0.000 0.288 35 T C -0.587 174.118 174.700 0.008 0.000 1.021 35 T CA -0.666 61.406 62.100 -0.047 0.000 1.000 35 T CB 2.584 71.319 68.868 -0.222 0.000 1.034 35 T HN -0.150 nan 8.240 nan 0.000 0.467 36 V N 2.883 122.665 119.914 -0.221 0.000 2.444 36 V HA 0.436 4.557 4.120 0.000 0.000 0.294 36 V C -1.379 174.533 176.094 -0.304 0.000 1.022 36 V CA -0.881 61.328 62.300 -0.153 0.000 0.850 36 V CB 0.942 32.628 31.823 -0.228 0.000 0.992 36 V HN 0.828 nan 8.190 nan 0.000 0.426 37 Y N 3.991 124.211 120.300 -0.133 0.000 2.341 37 Y HA 0.688 5.238 4.550 0.000 0.000 0.337 37 Y C 0.465 176.238 175.900 -0.212 0.000 1.014 37 Y CA -0.508 57.489 58.100 -0.173 0.000 1.111 37 Y CB 1.767 40.111 38.460 -0.194 0.000 1.194 37 Y HN 0.871 nan 8.280 nan 0.000 0.462 38 C N 1.869 121.105 119.300 -0.107 0.000 3.321 38 C HA 0.653 5.114 4.460 0.000 0.000 0.329 38 C C -3.124 171.708 174.990 -0.264 0.000 1.394 38 C CA -2.765 56.133 59.018 -0.201 0.000 1.291 38 C CB 1.681 29.293 27.740 -0.213 0.000 1.606 38 C HN 0.509 nan 8.230 nan 0.000 0.463 39 P HA 0.259 nan 4.420 nan 0.000 0.267 39 P C 0.760 177.852 177.300 -0.347 0.000 1.205 39 P CA 0.024 62.796 63.100 -0.546 0.000 0.765 39 P CB 0.476 31.588 31.700 -0.980 0.000 0.828 40 R N 4.322 124.722 120.500 -0.166 0.000 2.200 40 R HA -0.183 4.157 4.340 0.000 0.000 0.234 40 R C 1.452 177.765 176.300 0.022 0.000 1.127 40 R CA 1.388 57.419 56.100 -0.114 0.000 0.989 40 R CB -0.958 29.220 30.300 -0.203 0.000 0.869 40 R HN 0.615 nan 8.270 nan 0.000 0.459 41 H N 0.138 119.255 119.070 0.077 0.000 2.562 41 H HA 0.060 4.617 4.556 0.000 0.000 0.274 41 H C 1.322 176.757 175.328 0.178 0.000 1.038 41 H CA 0.583 56.820 56.048 0.315 0.000 1.161 41 H CB 0.174 30.128 29.762 0.320 0.000 1.318 41 H HN 0.175 nan 8.280 nan 0.000 0.617 42 V N 1.900 121.780 119.914 -0.056 0.000 2.951 42 V HA -0.093 4.027 4.120 0.000 0.000 0.255 42 V C 2.273 178.420 176.094 0.089 0.000 1.088 42 V CA 0.740 63.026 62.300 -0.023 0.000 1.109 42 V CB -0.461 31.311 31.823 -0.085 0.000 0.724 42 V HN 0.601 nan 8.190 nan 0.000 0.471 43 I N -2.064 118.596 120.570 0.150 0.000 2.928 43 I HA 0.060 4.230 4.170 0.000 0.000 0.266 43 I C 1.356 177.535 176.117 0.103 0.000 1.234 43 I CA -0.151 61.229 61.300 0.134 0.000 1.483 43 I CB -1.155 36.958 38.000 0.188 0.000 1.097 43 I HN 0.137 nan 8.210 nan 0.000 0.455 44 C N 2.815 122.206 119.300 0.153 0.000 2.745 44 C HA 0.198 4.658 4.460 0.000 0.000 0.402 44 C C 1.327 176.338 174.990 0.036 0.000 1.261 44 C CA 0.479 59.545 59.018 0.080 0.000 1.908 44 C CB -0.164 27.648 27.740 0.119 0.000 2.707 44 C HN 0.667 nan 8.230 nan 0.000 0.672 45 T N -0.809 113.746 114.554 0.002 0.000 2.908 45 T HA 0.592 4.942 4.350 0.000 0.000 0.290 45 T C 0.628 175.325 174.700 -0.004 0.000 1.034 45 T CA -0.158 61.938 62.100 -0.006 0.000 1.010 45 T CB 1.678 70.534 68.868 -0.021 0.000 1.068 45 T HN 0.814 nan 8.240 nan 0.000 0.481 46 A N 1.160 123.980 122.820 -0.000 0.000 1.986 46 A HA -0.127 4.194 4.320 0.000 0.000 0.220 46 A C 1.865 179.444 177.584 -0.008 0.000 1.171 46 A CA 1.850 53.889 52.037 0.002 0.000 0.640 46 A CB -1.027 17.975 19.000 0.003 0.000 0.811 46 A HN 1.009 nan 8.150 nan 0.000 0.451 47 E N -0.985 119.206 120.200 -0.015 0.000 2.511 47 E HA 0.067 4.417 4.350 0.000 0.000 0.196 47 E C -0.374 176.207 176.600 -0.031 0.000 1.066 47 E CA 0.713 57.101 56.400 -0.020 0.000 0.871 47 E CB -0.050 29.639 29.700 -0.020 0.000 0.863 47 E HN 0.390 nan 8.360 nan 0.000 0.520 48 D N 0.206 120.582 120.400 -0.039 0.000 2.752 48 D HA 0.160 4.800 4.640 0.000 0.000 0.242 48 D C -0.901 175.346 176.300 -0.088 0.000 1.295 48 D CA -0.228 53.731 54.000 -0.068 0.000 0.846 48 D CB 0.734 41.483 40.800 -0.085 0.000 1.454 48 D HN 0.096 nan 8.370 nan 0.000 0.535 49 M N 2.356 121.918 119.600 -0.062 0.000 2.449 49 M HA 0.327 4.808 4.480 0.000 0.000 0.410 49 M C -1.589 174.688 176.300 -0.038 0.000 1.079 49 M CA -0.021 55.250 55.300 -0.049 0.000 0.922 49 M CB 0.851 33.450 32.600 -0.002 0.000 1.676 49 M HN 0.212 nan 8.290 nan 0.000 0.572 50 L N 2.519 123.716 121.223 -0.045 0.000 2.959 50 L HA 0.481 4.821 4.340 0.000 0.000 0.236 50 L C -0.243 176.605 176.870 -0.036 0.000 1.296 50 L CA 0.543 55.366 54.840 -0.028 0.000 1.047 50 L CB -0.489 41.558 42.059 -0.020 0.000 1.395 50 L HN 0.730 nan 8.230 nan 0.000 0.492 51 N N 1.858 120.530 118.700 -0.048 0.000 3.451 51 N HA -0.073 4.668 4.740 0.000 0.000 0.254 51 N C -2.605 172.837 175.510 -0.114 0.000 1.080 51 N CA -0.082 52.939 53.050 -0.048 0.000 0.672 51 N CB -0.193 38.279 38.487 -0.025 0.000 1.159 51 N HN 0.274 nan 8.380 nan 0.000 0.587 52 P HA 0.086 nan 4.420 nan 0.000 0.269 52 P C -0.301 176.767 177.300 -0.387 0.000 1.209 52 P CA -0.050 62.809 63.100 -0.401 0.000 0.776 52 P CB 0.511 31.787 31.700 -0.706 0.000 0.876 53 N N 1.857 120.411 118.700 -0.243 0.000 3.083 53 N HA 0.049 4.789 4.740 0.000 0.000 0.260 53 N C 0.810 176.276 175.510 -0.073 0.000 1.163 53 N CA -0.338 52.652 53.050 -0.101 0.000 1.060 53 N CB -0.662 37.798 38.487 -0.045 0.000 1.345 53 N HN 0.275 nan 8.380 nan 0.000 0.515 54 Y N 0.774 121.105 120.300 0.053 0.000 2.151 54 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 54 Y C 2.334 178.270 175.900 0.059 0.000 1.166 54 Y CA 1.869 60.008 58.100 0.065 0.000 1.163 54 Y CB 0.017 38.525 38.460 0.080 0.000 0.974 54 Y HN 0.555 nan 8.280 nan 0.000 0.511 55 E N 0.788 121.114 120.200 0.210 0.000 2.049 55 E HA -0.340 4.010 4.350 0.000 0.000 0.198 55 E C 1.652 178.310 176.600 0.098 0.000 1.007 55 E CA 2.002 58.483 56.400 0.134 0.000 0.809 55 E CB -0.388 29.371 29.700 0.099 0.000 0.749 55 E HN 0.543 nan 8.360 nan 0.000 0.450 56 D N 0.001 120.443 120.400 0.069 0.000 2.097 56 D HA -0.117 4.523 4.640 0.000 0.000 0.197 56 D C 2.300 178.629 176.300 0.048 0.000 0.984 56 D CA 1.280 55.307 54.000 0.045 0.000 0.826 56 D CB -0.130 40.681 40.800 0.020 0.000 0.973 56 D HN 0.271 nan 8.370 nan 0.000 0.460 57 L N -0.074 121.177 121.223 0.047 0.000 2.187 57 L HA -0.127 4.213 4.340 0.000 0.000 0.213 57 L C 2.274 179.191 176.870 0.079 0.000 1.100 57 L CA 0.272 55.138 54.840 0.044 0.000 0.765 57 L CB -0.314 41.765 42.059 0.034 0.000 0.904 57 L HN 0.224 nan 8.230 nan 0.000 0.437 58 L N -0.031 121.268 121.223 0.126 0.000 2.044 58 L HA -0.149 4.191 4.340 0.000 0.000 0.205 58 L C 2.309 179.271 176.870 0.154 0.000 1.075 58 L CA 1.640 56.579 54.840 0.165 0.000 0.747 58 L CB -0.271 41.899 42.059 0.185 0.000 0.903 58 L HN 0.062 nan 8.230 nan 0.000 0.435 59 I N -0.405 120.234 120.570 0.116 0.000 2.264 59 I HA -0.295 3.875 4.170 0.000 0.000 0.248 59 I C 1.540 177.703 176.117 0.078 0.000 1.111 59 I CA 1.109 62.468 61.300 0.098 0.000 1.382 59 I CB -0.344 37.694 38.000 0.064 0.000 1.060 59 I HN 0.204 nan 8.210 nan 0.000 0.418 60 R N 1.554 122.082 120.500 0.046 0.000 2.849 60 R HA 0.132 4.472 4.340 0.000 0.000 0.238 60 R C -0.342 175.947 176.300 -0.018 0.000 1.403 60 R CA 0.294 56.402 56.100 0.013 0.000 1.303 60 R CB -0.239 30.060 30.300 -0.002 0.000 1.191 60 R HN 0.322 nan 8.270 nan 0.000 0.533 61 K N 0.114 120.516 120.400 0.004 0.000 2.498 61 K HA 0.249 4.569 4.320 0.000 0.000 0.254 61 K C -0.622 175.945 176.600 -0.055 0.000 0.933 61 K CA -0.497 55.726 56.287 -0.108 0.000 0.806 61 K CB 2.312 34.674 32.500 -0.230 0.000 1.301 61 K HN 0.027 nan 8.250 nan 0.000 0.432 62 S N 0.251 115.864 115.700 -0.145 0.000 2.739 62 S HA 0.319 4.789 4.470 0.000 0.000 0.306 62 S C 0.581 175.102 174.600 -0.131 0.000 1.115 62 S CA -0.869 57.333 58.200 0.003 0.000 0.985 62 S CB 0.965 64.199 63.200 0.056 0.000 1.133 62 S HN 0.550 nan 8.310 nan 0.000 0.541 63 N N 0.666 119.408 118.700 0.070 0.000 2.364 63 N HA -0.101 4.639 4.740 0.000 0.000 0.183 63 N C 1.089 176.577 175.510 -0.037 0.000 1.022 63 N CA 0.970 54.085 53.050 0.108 0.000 0.883 63 N CB -0.596 37.922 38.487 0.052 0.000 0.965 63 N HN 0.607 nan 8.380 nan 0.000 0.438 64 H N 0.283 119.335 119.070 -0.031 0.000 2.547 64 H HA 0.186 4.742 4.556 0.000 0.000 0.272 64 H C 1.358 176.579 175.328 -0.178 0.000 0.989 64 H CA 0.402 56.408 56.048 -0.071 0.000 1.214 64 H CB 0.301 30.027 29.762 -0.060 0.000 1.389 64 H HN 0.150 nan 8.280 nan 0.000 0.577 65 S N 0.322 115.845 115.700 -0.294 0.000 2.515 65 S HA -0.026 4.444 4.470 0.000 0.000 0.231 65 S C 0.163 174.429 174.600 -0.557 0.000 0.987 65 S CA 0.362 58.261 58.200 -0.500 0.000 0.936 65 S CB -0.160 62.563 63.200 -0.795 0.000 0.766 65 S HN 0.090 nan 8.310 nan 0.000 0.528 66 F N 1.233 121.122 119.950 -0.102 0.000 2.420 66 F HA 0.549 5.076 4.527 0.000 0.000 0.342 66 F C -0.229 175.514 175.800 -0.097 0.000 1.113 66 F CA -1.455 56.477 58.000 -0.114 0.000 1.059 66 F CB 0.874 39.782 39.000 -0.152 0.000 1.128 66 F HN -0.097 nan 8.300 nan 0.000 0.475 67 L N 5.061 126.334 121.223 0.084 0.000 2.301 67 L HA 0.602 4.943 4.340 0.000 0.000 0.278 67 L C -1.111 175.740 176.870 -0.032 0.000 1.022 67 L CA -0.397 54.449 54.840 0.009 0.000 0.854 67 L CB 0.820 42.870 42.059 -0.015 0.000 1.226 67 L HN 0.379 nan 8.230 nan 0.000 0.429 68 V N 5.241 125.108 119.914 -0.079 0.000 2.394 68 V HA 0.500 4.620 4.120 0.000 0.000 0.282 68 V C -0.118 175.867 176.094 -0.182 0.000 1.031 68 V CA -0.471 61.732 62.300 -0.161 0.000 0.881 68 V CB 1.395 33.072 31.823 -0.243 0.000 0.982 68 V HN 0.691 nan 8.190 nan 0.000 0.451 69 Q N 2.999 122.691 119.800 -0.180 0.000 2.356 69 Q HA 0.747 5.087 4.340 0.000 0.000 0.270 69 Q C -0.795 175.102 176.000 -0.172 0.000 1.058 69 Q CA -0.621 55.085 55.803 -0.161 0.000 0.802 69 Q CB 2.676 31.348 28.738 -0.111 0.000 1.303 69 Q HN 0.803 nan 8.270 nan 0.000 0.444 70 A N 1.814 124.539 122.820 -0.158 0.000 2.545 70 A HA 0.706 5.026 4.320 0.000 0.000 0.300 70 A C 0.381 177.946 177.584 -0.032 0.000 1.252 70 A CA 0.231 52.213 52.037 -0.092 0.000 0.753 70 A CB 0.460 19.378 19.000 -0.137 0.000 1.144 70 A HN 0.903 nan 8.150 nan 0.000 0.457 71 G N 2.362 111.153 108.800 -0.016 0.000 2.547 71 G HA2 -0.306 3.654 3.960 0.000 0.000 0.271 71 G HA3 -0.306 3.654 3.960 0.000 0.000 0.271 71 G C 0.541 175.432 174.900 -0.016 0.000 1.209 71 G CA 0.308 45.407 45.100 -0.002 0.000 0.959 71 G HN 0.785 nan 8.290 nan 0.000 0.563 72 N N 0.232 118.929 118.700 -0.006 0.000 2.461 72 N HA 0.136 4.876 4.740 0.000 0.000 0.188 72 N C 0.513 176.012 175.510 -0.017 0.000 1.134 72 N CA 0.872 53.916 53.050 -0.010 0.000 0.878 72 N CB 0.637 39.124 38.487 -0.000 0.000 0.972 72 N HN 0.414 nan 8.380 nan 0.000 0.456 73 V N 1.285 121.185 119.914 -0.023 0.000 2.472 73 V HA 0.191 4.312 4.120 0.000 0.000 0.290 73 V C 0.342 176.393 176.094 -0.072 0.000 1.037 73 V CA -0.778 61.502 62.300 -0.034 0.000 0.908 73 V CB 2.156 33.970 31.823 -0.015 0.000 0.985 73 V HN 0.084 nan 8.190 nan 0.000 0.454 74 Q N 3.850 123.608 119.800 -0.069 0.000 2.230 74 Q HA 0.631 4.971 4.340 0.000 0.000 0.253 74 Q C -1.553 174.374 176.000 -0.121 0.000 0.919 74 Q CA -0.647 55.100 55.803 -0.094 0.000 0.908 74 Q CB 1.493 30.195 28.738 -0.060 0.000 1.245 74 Q HN 0.699 nan 8.270 nan 0.000 0.437 75 L N 3.867 124.982 121.223 -0.180 0.000 2.325 75 L HA 0.533 4.873 4.340 0.000 0.000 0.281 75 L C -0.093 176.683 176.870 -0.157 0.000 1.004 75 L CA -0.715 54.000 54.840 -0.208 0.000 0.823 75 L CB 1.642 43.465 42.059 -0.394 0.000 1.236 75 L HN 0.610 nan 8.230 nan 0.000 0.415 76 R N 2.333 122.769 120.500 -0.107 0.000 2.401 76 R HA 0.297 4.637 4.340 0.000 0.000 0.299 76 R C -0.334 175.901 176.300 -0.108 0.000 1.064 76 R CA -0.357 55.689 56.100 -0.089 0.000 1.000 76 R CB 1.130 31.392 30.300 -0.063 0.000 0.973 76 R HN 0.515 nan 8.270 nan 0.000 0.438 77 V N 5.783 125.635 119.914 -0.103 0.000 2.546 77 V HA 0.330 4.450 4.120 0.000 0.000 0.284 77 V C 0.420 176.469 176.094 -0.075 0.000 1.050 77 V CA -0.238 62.001 62.300 -0.102 0.000 0.981 77 V CB 1.097 32.863 31.823 -0.095 0.000 0.990 77 V HN 0.881 nan 8.190 nan 0.000 0.474 78 I N 2.708 123.243 120.570 -0.059 0.000 3.326 78 I HA 0.888 5.059 4.170 0.000 0.000 0.336 78 I C 0.238 176.347 176.117 -0.013 0.000 1.543 78 I CA -0.054 61.225 61.300 -0.036 0.000 1.013 78 I CB 0.260 38.235 38.000 -0.040 0.000 1.468 78 I HN 1.024 nan 8.210 nan 0.000 0.515 79 G N 1.799 110.614 108.800 0.025 0.000 2.386 79 G HA2 0.363 4.323 3.960 0.000 0.000 0.302 79 G HA3 0.363 4.323 3.960 0.000 0.000 0.302 79 G C -1.710 173.204 174.900 0.024 0.000 1.629 79 G CA -0.708 44.391 45.100 -0.002 0.000 0.917 79 G HN 0.589 nan 8.290 nan 0.000 0.676 80 H N -1.179 117.843 119.070 -0.080 0.000 3.026 80 H HA 0.847 5.403 4.556 0.000 0.000 0.352 80 H C -0.598 174.688 175.328 -0.070 0.000 1.090 80 H CA -0.422 55.549 56.048 -0.128 0.000 1.268 80 H CB 1.444 31.145 29.762 -0.101 0.000 1.816 80 H HN 1.224 nan 8.280 nan 0.000 0.518 81 S N 3.282 118.948 115.700 -0.057 0.000 2.651 81 S HA 0.635 5.106 4.470 0.000 0.000 0.279 81 S C -0.661 173.923 174.600 -0.028 0.000 1.148 81 S CA -1.071 57.097 58.200 -0.053 0.000 0.837 81 S CB 2.889 66.045 63.200 -0.074 0.000 1.138 81 S HN 0.718 nan 8.310 nan 0.000 0.478 82 M N 1.553 121.148 119.600 -0.009 0.000 2.383 82 M HA 0.488 4.968 4.480 0.000 0.000 0.325 82 M C -1.379 174.914 176.300 -0.013 0.000 1.092 82 M CA -0.298 54.996 55.300 -0.009 0.000 0.961 82 M CB 1.905 34.516 32.600 0.019 0.000 1.672 82 M HN 0.903 nan 8.290 nan 0.000 0.438 83 Q N 4.626 124.414 119.800 -0.019 0.000 2.337 83 Q HA 0.306 4.646 4.340 0.000 0.000 0.264 83 Q C -0.570 175.415 176.000 -0.025 0.000 1.007 83 Q CA -0.427 55.370 55.803 -0.009 0.000 0.727 83 Q CB 0.865 29.612 28.738 0.014 0.000 1.256 83 Q HN 1.062 nan 8.270 nan 0.000 0.467 84 N N 1.267 119.953 118.700 -0.023 0.000 1.347 84 N HA -0.291 4.449 4.740 0.000 0.000 0.141 84 N C 0.153 175.631 175.510 -0.053 0.000 0.677 84 N CA 1.888 54.919 53.050 -0.031 0.000 1.016 84 N CB -1.199 37.261 38.487 -0.045 0.000 1.268 84 N HN 0.682 nan 8.380 nan 0.000 0.487 85 C N 1.920 121.179 119.300 -0.069 0.000 2.559 85 C HA 0.467 4.927 4.460 0.000 0.000 0.300 85 C C 0.898 175.879 174.990 -0.015 0.000 1.288 85 C CA -0.407 58.566 59.018 -0.075 0.000 1.699 85 C CB -1.667 26.023 27.740 -0.084 0.000 1.819 85 C HN 0.161 nan 8.230 nan 0.000 0.600 86 L N 0.216 121.413 121.223 -0.042 0.000 2.319 86 L HA 0.595 4.936 4.340 0.000 0.000 0.267 86 L C -0.419 176.411 176.870 -0.067 0.000 1.011 86 L CA -0.603 54.215 54.840 -0.038 0.000 0.818 86 L CB 1.573 43.619 42.059 -0.022 0.000 1.316 86 L HN 0.012 nan 8.230 nan 0.000 0.432 87 L N 1.897 123.058 121.223 -0.102 0.000 2.322 87 L HA 0.505 4.845 4.340 0.000 0.000 0.281 87 L C -0.633 176.114 176.870 -0.204 0.000 1.014 87 L CA -0.545 54.214 54.840 -0.136 0.000 0.815 87 L CB 1.470 43.431 42.059 -0.164 0.000 1.247 87 L HN 0.584 nan 8.230 nan 0.000 0.421 88 R N 5.846 126.212 120.500 -0.224 0.000 2.288 88 R HA 0.519 4.859 4.340 0.000 0.000 0.326 88 R C -1.329 174.777 176.300 -0.322 0.000 0.959 88 R CA -0.574 55.319 56.100 -0.345 0.000 0.834 88 R CB 1.311 31.439 30.300 -0.287 0.000 1.157 88 R HN 0.517 nan 8.270 nan 0.000 0.470 89 L N 3.798 124.791 121.223 -0.383 0.000 2.287 89 L HA 0.417 4.757 4.340 0.000 0.000 0.287 89 L C 0.050 176.766 176.870 -0.256 0.000 1.022 89 L CA -0.987 53.647 54.840 -0.343 0.000 0.814 89 L CB 1.278 43.067 42.059 -0.451 0.000 1.217 89 L HN 0.243 nan 8.230 nan 0.000 0.420 90 K N 3.979 124.274 120.400 -0.176 0.000 2.285 90 K HA 0.384 4.704 4.320 0.000 0.000 0.286 90 K C -0.217 176.323 176.600 -0.101 0.000 1.072 90 K CA -0.260 55.959 56.287 -0.112 0.000 0.913 90 K CB 1.838 34.292 32.500 -0.077 0.000 1.067 90 K HN 0.440 nan 8.250 nan 0.000 0.479 91 V N -0.899 118.967 119.914 -0.080 0.000 3.211 91 V HA 0.287 4.407 4.120 0.000 0.000 0.319 91 V C 0.970 177.051 176.094 -0.023 0.000 1.096 91 V CA -0.642 61.600 62.300 -0.097 0.000 1.029 91 V CB 1.151 32.849 31.823 -0.208 0.000 1.137 91 V HN 0.667 nan 8.190 nan 0.000 0.453 92 D N -0.794 119.588 120.400 -0.031 0.000 2.347 92 D HA 0.052 4.692 4.640 0.000 0.000 0.213 92 D C 0.662 176.998 176.300 0.060 0.000 0.985 92 D CA 0.482 54.486 54.000 0.007 0.000 0.879 92 D CB -0.257 40.537 40.800 -0.010 0.000 0.919 92 D HN 0.608 nan 8.370 nan 0.000 0.526 93 T N -0.282 114.343 114.554 0.117 0.000 2.855 93 T HA 0.443 4.793 4.350 0.000 0.000 0.281 93 T C -0.652 174.290 174.700 0.404 0.000 1.007 93 T CA -0.770 61.476 62.100 0.243 0.000 1.009 93 T CB 1.834 70.889 68.868 0.312 0.000 0.983 93 T HN -0.081 nan 8.240 nan 0.000 0.455 94 S N 2.648 118.490 115.700 0.236 0.000 2.438 94 S HA 0.217 4.687 4.470 0.000 0.000 0.293 94 S C 0.253 174.777 174.600 -0.127 0.000 1.141 94 S CA -0.784 57.477 58.200 0.103 0.000 1.080 94 S CB -0.042 63.171 63.200 0.023 0.000 0.978 94 S HN 0.631 nan 8.310 nan 0.000 0.479 95 N N 5.870 124.145 118.700 -0.708 0.000 2.394 95 N HA 0.052 4.792 4.740 0.000 0.000 0.277 95 N C -1.841 173.293 175.510 -0.628 0.000 1.346 95 N CA -1.364 50.804 53.050 -1.469 0.000 0.910 95 N CB 0.883 38.064 38.487 -2.176 0.000 1.201 95 N HN 0.359 nan 8.380 nan 0.000 0.488 96 P HA -0.100 nan 4.420 nan 0.000 0.221 96 P C 0.201 177.387 177.300 -0.191 0.000 1.145 96 P CA 1.378 64.359 63.100 -0.197 0.000 0.795 96 P CB 0.249 31.887 31.700 -0.104 0.000 0.775 97 K N -1.610 118.633 120.400 -0.262 0.000 2.387 97 K HA 0.122 4.442 4.320 0.000 0.000 0.198 97 K C 0.198 176.697 176.600 -0.168 0.000 1.022 97 K CA 0.032 56.213 56.287 -0.176 0.000 1.128 97 K CB -0.188 32.230 32.500 -0.137 0.000 0.853 97 K HN 0.049 nan 8.250 nan 0.000 0.523 98 T N 4.359 118.778 114.554 -0.225 0.000 2.891 98 T HA -0.008 4.342 4.350 0.000 0.000 0.296 98 T C -1.853 172.835 174.700 -0.019 0.000 1.025 98 T CA -0.466 61.548 62.100 -0.142 0.000 1.149 98 T CB 0.312 69.103 68.868 -0.127 0.000 1.007 98 T HN 0.185 nan 8.240 nan 0.000 0.528 99 P HA 0.417 nan 4.420 nan 0.000 0.289 99 P C -0.826 176.574 177.300 0.167 0.000 1.300 99 P CA -1.017 62.125 63.100 0.071 0.000 0.828 99 P CB 1.206 32.929 31.700 0.040 0.000 1.235 100 K N 0.264 120.710 120.400 0.078 0.000 2.379 100 K HA 0.277 4.597 4.320 0.000 0.000 0.284 100 K C -0.234 176.418 176.600 0.087 0.000 1.044 100 K CA 0.246 56.546 56.287 0.022 0.000 0.974 100 K CB -0.086 32.395 32.500 -0.032 0.000 0.962 100 K HN 0.493 nan 8.250 nan 0.000 0.474 101 Y N -0.538 119.730 120.300 -0.052 0.000 2.677 101 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 101 Y C -1.258 174.602 175.900 -0.068 0.000 1.154 101 Y CA -1.438 56.641 58.100 -0.034 0.000 1.070 101 Y CB 1.499 40.048 38.460 0.148 0.000 1.294 101 Y HN 0.292 nan 8.280 nan 0.000 0.475 102 K N 1.048 121.539 120.400 0.153 0.000 2.532 102 K HA 0.476 4.796 4.320 0.000 0.000 0.265 102 K C -2.066 174.760 176.600 0.377 0.000 0.948 102 K CA -0.702 55.614 56.287 0.048 0.000 0.842 102 K CB 2.846 35.348 32.500 0.004 0.000 1.392 102 K HN 0.660 nan 8.250 nan 0.000 0.436 103 F N 2.088 122.134 119.950 0.160 0.000 2.427 103 F HA 0.445 4.973 4.527 0.000 0.000 0.346 103 F C 0.181 176.026 175.800 0.075 0.000 1.120 103 F CA -1.175 56.906 58.000 0.134 0.000 1.033 103 F CB 1.859 40.901 39.000 0.070 0.000 1.126 103 F HN 0.178 nan 8.300 nan 0.000 0.462 104 V N 2.157 122.227 119.914 0.259 0.000 2.876 104 V HA 0.598 4.718 4.120 0.000 0.000 0.312 104 V C -1.017 175.167 176.094 0.149 0.000 1.085 104 V CA -1.133 61.261 62.300 0.156 0.000 0.945 104 V CB 1.998 33.885 31.823 0.106 0.000 1.017 104 V HN 0.854 nan 8.190 nan 0.000 0.428 105 R N 2.939 123.524 120.500 0.143 0.000 2.207 105 R HA 0.627 4.968 4.340 0.000 0.000 0.334 105 R C -0.729 175.711 176.300 0.233 0.000 1.013 105 R CA -0.590 55.640 56.100 0.216 0.000 0.858 105 R CB 1.198 31.588 30.300 0.150 0.000 1.094 105 R HN 0.856 nan 8.270 nan 0.000 0.457 106 I N 2.144 122.877 120.570 0.271 0.000 3.276 106 I HA 0.162 4.332 4.170 0.000 0.000 0.306 106 I C 0.058 176.267 176.117 0.153 0.000 1.060 106 I CA 0.095 61.470 61.300 0.125 0.000 1.133 106 I CB 1.298 39.292 38.000 -0.010 0.000 1.473 106 I HN 0.616 nan 8.210 nan 0.000 0.649 107 Q N 2.189 122.042 119.800 0.089 0.000 2.423 107 Q HA 0.429 4.769 4.340 0.000 0.000 0.278 107 Q C -2.452 173.569 176.000 0.034 0.000 1.097 107 Q CA -1.936 53.933 55.803 0.109 0.000 0.809 107 Q CB 1.999 30.809 28.738 0.120 0.000 1.391 107 Q HN 0.263 nan 8.270 nan 0.000 0.428 108 P HA -0.069 nan 4.420 nan 0.000 0.261 108 P C 0.413 177.682 177.300 -0.052 0.000 1.173 108 P CA 1.450 64.496 63.100 -0.090 0.000 0.760 108 P CB 0.334 31.890 31.700 -0.240 0.000 0.783 109 G N 1.794 110.559 108.800 -0.059 0.000 2.254 109 G HA2 -0.208 3.752 3.960 0.000 0.000 0.225 109 G HA3 -0.208 3.752 3.960 0.000 0.000 0.225 109 G C 0.100 174.979 174.900 -0.034 0.000 1.003 109 G CA -0.419 44.644 45.100 -0.062 0.000 0.622 109 G HN 0.557 nan 8.290 nan 0.000 0.507 110 Q N 1.553 121.356 119.800 0.005 0.000 2.299 110 Q HA 0.531 4.871 4.340 0.000 0.000 0.246 110 Q C 0.595 176.631 176.000 0.059 0.000 0.935 110 Q CA 0.466 56.296 55.803 0.045 0.000 0.887 110 Q CB 1.111 29.895 28.738 0.076 0.000 1.223 110 Q HN 0.520 nan 8.270 nan 0.000 0.439 111 T N -0.938 113.647 114.554 0.052 0.000 2.944 111 T HA 0.779 5.129 4.350 0.000 0.000 0.284 111 T C -0.456 174.339 174.700 0.159 0.000 1.010 111 T CA -0.683 61.401 62.100 -0.026 0.000 1.025 111 T CB 0.681 69.496 68.868 -0.088 0.000 1.079 111 T HN 0.523 nan 8.240 nan 0.000 0.516 112 F N -2.436 117.469 119.950 -0.075 0.000 2.770 112 F HA 0.699 5.226 4.527 0.000 0.000 0.313 112 F C -1.031 174.643 175.800 -0.211 0.000 1.154 112 F CA -1.301 56.636 58.000 -0.104 0.000 0.923 112 F CB 0.799 39.735 39.000 -0.108 0.000 1.301 112 F HN 0.568 nan 8.300 nan 0.000 0.449 113 S N 0.974 116.597 115.700 -0.129 0.000 2.541 113 S HA 0.746 5.216 4.470 0.000 0.000 0.283 113 S C -0.836 173.585 174.600 -0.298 0.000 1.196 113 S CA -0.699 57.275 58.200 -0.378 0.000 1.062 113 S CB 1.720 64.561 63.200 -0.598 0.000 1.009 113 S HN 0.553 nan 8.310 nan 0.000 0.502 114 V N 3.660 123.370 119.914 -0.340 0.000 2.409 114 V HA 0.364 4.484 4.120 0.000 0.000 0.291 114 V C -0.627 175.436 176.094 -0.052 0.000 1.020 114 V CA -0.712 61.475 62.300 -0.188 0.000 0.848 114 V CB 1.448 32.886 31.823 -0.642 0.000 0.990 114 V HN 0.701 nan 8.190 nan 0.000 0.430 115 L N 5.820 127.208 121.223 0.275 0.000 2.288 115 L HA 0.699 5.039 4.340 0.000 0.000 0.283 115 L C 0.688 177.678 176.870 0.201 0.000 1.072 115 L CA -0.030 54.965 54.840 0.259 0.000 0.862 115 L CB 0.539 42.778 42.059 0.299 0.000 1.245 115 L HN 0.734 nan 8.230 nan 0.000 0.432 116 A N 4.887 127.842 122.820 0.225 0.000 2.451 116 A HA 0.451 4.771 4.320 0.000 0.000 0.266 116 A C 0.015 177.675 177.584 0.128 0.000 1.119 116 A CA -0.211 51.959 52.037 0.221 0.000 0.786 116 A CB -0.378 18.876 19.000 0.424 0.000 1.061 116 A HN 0.800 nan 8.150 nan 0.000 0.503 117 C N 1.118 120.442 119.300 0.039 0.000 2.771 117 C HA 0.834 5.294 4.460 0.000 0.000 0.333 117 C C -0.718 174.314 174.990 0.071 0.000 1.267 117 C CA -0.391 58.661 59.018 0.056 0.000 1.721 117 C CB 1.506 29.256 27.740 0.016 0.000 2.222 117 C HN 0.875 nan 8.230 nan 0.000 0.485 118 Y N 1.315 121.604 120.300 -0.019 0.000 2.362 118 Y HA 0.447 4.997 4.550 0.000 0.000 0.326 118 Y C -0.090 175.803 175.900 -0.012 0.000 1.083 118 Y CA -0.614 57.474 58.100 -0.020 0.000 1.073 118 Y CB 0.254 38.713 38.460 -0.002 0.000 1.211 118 Y HN 0.819 nan 8.280 nan 0.000 0.433 119 N N 3.921 122.207 118.700 -0.690 0.000 2.741 119 N HA -0.164 4.576 4.740 0.000 0.000 0.250 119 N C 0.869 176.151 175.510 -0.379 0.000 1.115 119 N CA 2.216 54.877 53.050 -0.650 0.000 0.724 119 N CB -1.203 36.623 38.487 -1.102 0.000 1.090 119 N HN 1.781 nan 8.380 nan 0.000 0.558 120 G N -2.585 106.068 108.800 -0.245 0.000 2.159 120 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 120 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 120 G C 0.022 174.859 174.900 -0.104 0.000 0.977 120 G CA 0.399 45.411 45.100 -0.147 0.000 0.652 120 G HN 0.619 nan 8.290 nan 0.000 0.531 121 S N 1.447 117.071 115.700 -0.126 0.000 2.433 121 S HA 0.616 5.086 4.470 0.000 0.000 0.310 121 S C -2.481 172.150 174.600 0.051 0.000 1.097 121 S CA -1.142 57.043 58.200 -0.025 0.000 1.103 121 S CB 1.883 65.080 63.200 -0.005 0.000 0.992 121 S HN 0.103 nan 8.310 nan 0.000 0.469 122 P HA 0.141 nan 4.420 nan 0.000 0.265 122 P C -0.063 177.307 177.300 0.117 0.000 1.222 122 P CA 0.283 63.437 63.100 0.091 0.000 0.767 122 P CB 0.999 32.748 31.700 0.080 0.000 0.801 123 S N 2.409 118.193 115.700 0.140 0.000 2.599 123 S HA 0.408 4.878 4.470 0.000 0.000 0.236 123 S C 0.655 175.341 174.600 0.143 0.000 1.077 123 S CA 0.560 58.847 58.200 0.146 0.000 0.906 123 S CB 0.059 63.362 63.200 0.172 0.000 0.804 123 S HN 0.499 nan 8.310 nan 0.000 0.497 124 G N 0.160 109.063 108.800 0.173 0.000 2.692 124 G HA2 0.595 4.556 3.960 0.000 0.000 0.291 124 G HA3 0.595 4.556 3.960 0.000 0.000 0.291 124 G C -2.074 172.962 174.900 0.226 0.000 1.423 124 G CA -0.296 44.920 45.100 0.195 0.000 0.843 124 G HN 0.493 nan 8.290 nan 0.000 0.486 125 V N 1.144 121.191 119.914 0.221 0.000 2.638 125 V HA 0.893 5.013 4.120 0.000 0.000 0.306 125 V C -1.482 174.748 176.094 0.226 0.000 1.052 125 V CA -0.814 61.602 62.300 0.194 0.000 0.885 125 V CB 1.275 33.206 31.823 0.180 0.000 0.999 125 V HN 1.240 nan 8.190 nan 0.000 0.424 126 Y N 3.065 123.412 120.300 0.079 0.000 2.625 126 Y HA 0.832 5.382 4.550 0.000 0.000 0.338 126 Y C -0.934 174.928 175.900 -0.064 0.000 1.123 126 Y CA -1.298 56.803 58.100 0.001 0.000 1.046 126 Y CB 1.696 40.145 38.460 -0.018 0.000 1.299 126 Y HN 0.578 nan 8.280 nan 0.000 0.464 127 Q N 1.998 121.861 119.800 0.105 0.000 2.307 127 Q HA 0.697 5.037 4.340 0.000 0.000 0.262 127 Q C -0.905 175.082 176.000 -0.020 0.000 0.961 127 Q CA -0.397 55.370 55.803 -0.059 0.000 0.882 127 Q CB 1.323 30.015 28.738 -0.077 0.000 1.264 127 Q HN 1.020 nan 8.270 nan 0.000 0.446 128 C N 0.846 120.009 119.300 -0.229 0.000 3.318 128 C HA 1.061 5.521 4.460 0.000 0.000 0.329 128 C C -0.814 173.891 174.990 -0.475 0.000 1.449 128 C CA -0.665 58.186 59.018 -0.278 0.000 1.397 128 C CB 1.052 28.645 27.740 -0.246 0.000 1.810 128 C HN 0.943 nan 8.230 nan 0.000 0.449 129 A N 1.103 123.694 122.820 -0.383 0.000 2.365 129 A HA 0.763 5.084 4.320 0.000 0.000 0.318 129 A C -0.537 176.871 177.584 -0.293 0.000 1.091 129 A CA -0.512 51.332 52.037 -0.321 0.000 0.763 129 A CB 1.248 20.140 19.000 -0.180 0.000 1.248 129 A HN 1.456 nan 8.150 nan 0.000 0.442 130 M N 3.545 123.040 119.600 -0.174 0.000 2.194 130 M HA 0.256 4.736 4.480 0.000 0.000 0.347 130 M C 0.362 176.620 176.300 -0.071 0.000 1.439 130 M CA -0.091 55.176 55.300 -0.056 0.000 1.131 130 M CB 0.247 32.873 32.600 0.042 0.000 1.733 130 M HN 0.677 nan 8.290 nan 0.000 0.467 131 R N 4.888 125.354 120.500 -0.056 0.000 2.827 131 R HA 0.118 4.458 4.340 0.000 0.000 0.269 131 R C -1.917 174.340 176.300 -0.072 0.000 1.048 131 R CA -1.149 54.916 56.100 -0.058 0.000 1.173 131 R CB -0.509 29.774 30.300 -0.028 0.000 1.070 131 R HN 0.505 nan 8.270 nan 0.000 0.498 132 P HA -0.072 nan 4.420 nan 0.000 0.226 132 P C 0.243 177.473 177.300 -0.118 0.000 1.153 132 P CA 1.088 64.123 63.100 -0.110 0.000 0.777 132 P CB 0.107 31.769 31.700 -0.065 0.000 0.794 133 N N -2.274 116.417 118.700 -0.014 0.000 2.251 133 N HA -0.042 4.698 4.740 0.000 0.000 0.217 133 N C 0.014 175.691 175.510 0.279 0.000 1.124 133 N CA -0.466 52.644 53.050 0.101 0.000 0.843 133 N CB -1.141 37.436 38.487 0.149 0.000 1.024 133 N HN 0.094 nan 8.380 nan 0.000 0.501 134 H N -1.666 117.520 119.070 0.192 0.000 3.022 134 H HA -0.145 4.411 4.556 0.000 0.000 0.258 134 H C -0.349 175.201 175.328 0.370 0.000 1.212 134 H CA 1.294 57.505 56.048 0.272 0.000 1.126 134 H CB -2.092 27.857 29.762 0.311 0.000 1.267 134 H HN 0.677 nan 8.280 nan 0.000 0.345 135 T N -1.412 113.343 114.554 0.336 0.000 2.905 135 T HA 0.782 5.132 4.350 0.000 0.000 0.283 135 T C 0.622 175.400 174.700 0.131 0.000 1.031 135 T CA -0.518 61.743 62.100 0.268 0.000 1.002 135 T CB 3.087 72.059 68.868 0.174 0.000 1.200 135 T HN 0.379 nan 8.240 nan 0.000 0.560 136 I N -2.220 118.416 120.570 0.110 0.000 2.769 136 I HA 0.616 4.786 4.170 0.000 0.000 0.298 136 I C -1.036 175.081 176.117 0.001 0.000 1.128 136 I CA -1.334 59.973 61.300 0.012 0.000 1.031 136 I CB 2.398 40.381 38.000 -0.027 0.000 1.235 136 I HN 0.531 nan 8.210 nan 0.000 0.423 137 K N 4.621 124.973 120.400 -0.080 0.000 2.229 137 K HA 0.434 4.754 4.320 0.000 0.000 0.247 137 K C 0.153 176.641 176.600 -0.187 0.000 1.117 137 K CA -0.274 55.938 56.287 -0.125 0.000 1.036 137 K CB 1.015 33.425 32.500 -0.151 0.000 1.654 137 K HN 0.864 nan 8.250 nan 0.000 0.405 138 G N 0.142 108.872 108.800 -0.117 0.000 2.437 138 G HA2 0.140 4.100 3.960 0.000 0.000 0.319 138 G HA3 0.140 4.100 3.960 0.000 0.000 0.319 138 G C -0.795 173.782 174.900 -0.540 0.000 1.158 138 G CA -0.497 44.261 45.100 -0.570 0.000 0.899 138 G HN 0.314 nan 8.290 nan 0.000 0.502 139 S N 0.568 115.884 115.700 -0.639 0.000 2.423 139 S HA 0.565 5.035 4.470 0.000 0.000 0.317 139 S C -0.708 173.887 174.600 -0.009 0.000 1.065 139 S CA -0.745 57.309 58.200 -0.243 0.000 1.111 139 S CB -0.374 62.705 63.200 -0.202 0.000 0.968 139 S HN 0.326 nan 8.310 nan 0.000 0.474 140 F N 5.617 125.573 119.950 0.011 0.000 2.444 140 F HA 0.431 4.958 4.527 0.000 0.000 0.342 140 F C 0.575 176.400 175.800 0.041 0.000 1.121 140 F CA -1.404 56.580 58.000 -0.027 0.000 0.997 140 F CB 1.480 40.352 39.000 -0.214 0.000 1.130 140 F HN 0.494 nan 8.300 nan 0.000 0.454 141 L N 0.873 122.241 121.223 0.242 0.000 2.543 141 L HA 0.505 4.845 4.340 0.000 0.000 0.231 141 L C 0.195 177.127 176.870 0.104 0.000 1.194 141 L CA -1.125 53.788 54.840 0.122 0.000 0.823 141 L CB 0.105 42.209 42.059 0.073 0.000 1.374 141 L HN 0.426 nan 8.230 nan 0.000 0.507 142 N N 0.441 119.185 118.700 0.073 0.000 2.454 142 N HA 0.058 4.798 4.740 0.000 0.000 0.254 142 N C 0.656 176.261 175.510 0.159 0.000 1.228 142 N CA 1.065 54.179 53.050 0.106 0.000 0.900 142 N CB 0.527 39.059 38.487 0.076 0.000 1.089 142 N HN 1.002 nan 8.380 nan 0.000 0.449 143 G N 1.044 109.929 108.800 0.141 0.000 2.266 143 G HA2 -0.273 3.687 3.960 0.000 0.000 0.269 143 G HA3 -0.273 3.687 3.960 0.000 0.000 0.269 143 G C 0.722 175.655 174.900 0.055 0.000 0.863 143 G CA 0.928 46.096 45.100 0.113 0.000 1.268 143 G HN 0.664 nan 8.290 nan 0.000 0.426 144 S N -1.539 114.136 115.700 -0.042 0.000 2.557 144 S HA 0.257 4.728 4.470 0.000 0.000 0.223 144 S C 1.056 175.550 174.600 -0.177 0.000 0.969 144 S CA 0.107 58.167 58.200 -0.232 0.000 0.927 144 S CB 0.240 63.026 63.200 -0.690 0.000 0.806 144 S HN 0.595 nan 8.310 nan 0.000 0.489 145 C N 2.236 121.539 119.300 0.005 0.000 2.648 145 C HA 0.613 5.073 4.460 0.000 0.000 0.419 145 C C 1.852 176.786 174.990 -0.094 0.000 1.352 145 C CA 0.865 59.900 59.018 0.029 0.000 1.816 145 C CB -0.401 27.355 27.740 0.027 0.000 2.598 145 C HN 0.950 nan 8.230 nan 0.000 0.598 146 G N 2.897 111.623 108.800 -0.123 0.000 2.238 146 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 146 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 146 G C 0.226 175.090 174.900 -0.061 0.000 0.996 146 G CA 0.119 45.131 45.100 -0.147 0.000 0.632 146 G HN 0.743 nan 8.290 nan 0.000 0.503 147 S N 0.692 116.383 115.700 -0.014 0.000 2.549 147 S HA 0.485 4.955 4.470 0.000 0.000 0.286 147 S C 0.684 175.385 174.600 0.169 0.000 1.314 147 S CA 0.249 58.484 58.200 0.058 0.000 1.062 147 S CB 1.750 64.951 63.200 0.002 0.000 0.865 147 S HN 1.634 nan 8.310 nan 0.000 0.498 148 V N 0.530 120.579 119.914 0.225 0.000 2.994 148 V HA 1.008 5.128 4.120 0.000 0.000 0.318 148 V C 0.401 176.796 176.094 0.503 0.000 1.085 148 V CA -0.907 61.582 62.300 0.315 0.000 0.998 148 V CB 1.407 33.373 31.823 0.239 0.000 1.063 148 V HN 0.825 nan 8.190 nan 0.000 0.447 149 G N 1.651 110.739 108.800 0.479 0.000 2.388 149 G HA2 0.796 4.756 3.960 0.000 0.000 0.330 149 G HA3 0.796 4.756 3.960 0.000 0.000 0.330 149 G C -1.165 173.922 174.900 0.312 0.000 1.142 149 G CA -0.523 44.764 45.100 0.312 0.000 0.908 149 G HN 1.521 nan 8.290 nan 0.000 0.473 150 F N -0.406 119.612 119.950 0.113 0.000 2.741 150 F HA 0.651 5.178 4.527 0.000 0.000 0.313 150 F C -1.181 174.610 175.800 -0.014 0.000 1.153 150 F CA -1.552 56.424 58.000 -0.039 0.000 0.931 150 F CB 1.436 40.311 39.000 -0.209 0.000 1.335 150 F HN 0.352 nan 8.300 nan 0.000 0.460 151 N N 0.777 119.422 118.700 -0.091 0.000 2.321 151 N HA 0.612 5.352 4.740 0.000 0.000 0.290 151 N C -1.704 173.463 175.510 -0.572 0.000 1.212 151 N CA -0.547 52.265 53.050 -0.397 0.000 0.767 151 N CB 2.970 41.387 38.487 -0.118 0.000 1.494 151 N HN 0.672 nan 8.380 nan 0.000 0.479 152 I N 1.402 121.191 120.570 -1.302 0.000 2.464 152 I HA 0.208 4.378 4.170 0.000 0.000 0.277 152 I C -0.918 175.008 176.117 -0.318 0.000 1.040 152 I CA -0.595 60.304 61.300 -0.669 0.000 1.153 152 I CB 1.119 38.797 38.000 -0.538 0.000 1.274 152 I HN 0.108 nan 8.210 nan 0.000 0.469 153 D N 6.701 127.057 120.400 -0.074 0.000 2.467 153 D HA 0.351 4.991 4.640 0.000 0.000 0.220 153 D C -0.012 176.507 176.300 0.365 0.000 1.103 153 D CA 0.072 54.178 54.000 0.177 0.000 0.886 153 D CB 0.733 41.638 40.800 0.174 0.000 1.025 153 D HN 0.401 nan 8.370 nan 0.000 0.514 154 Y N 0.909 121.223 120.300 0.024 0.000 2.875 154 Y HA -0.382 4.168 4.550 0.000 0.000 0.467 154 Y C 1.425 177.325 175.900 -0.000 0.000 1.193 154 Y CA 1.371 59.483 58.100 0.020 0.000 2.549 154 Y CB -1.018 37.447 38.460 0.009 0.000 1.215 154 Y HN 0.477 nan 8.280 nan 0.000 0.626 155 D N -0.473 120.040 120.400 0.187 0.000 2.520 155 D HA 0.201 4.841 4.640 0.000 0.000 0.223 155 D C 0.084 176.402 176.300 0.029 0.000 1.186 155 D CA 0.694 54.739 54.000 0.075 0.000 0.821 155 D CB -0.402 40.439 40.800 0.069 0.000 1.072 155 D HN 0.411 nan 8.370 nan 0.000 0.518 156 C N 1.712 121.031 119.300 0.031 0.000 2.347 156 C HA 0.627 5.088 4.460 0.000 0.000 0.353 156 C C 0.131 175.078 174.990 -0.072 0.000 1.273 156 C CA -0.292 58.714 59.018 -0.020 0.000 1.861 156 C CB 0.134 27.854 27.740 -0.033 0.000 2.420 156 C HN 0.091 nan 8.230 nan 0.000 0.542 157 V N 7.108 126.955 119.914 -0.112 0.000 2.383 157 V HA 0.313 4.433 4.120 0.000 0.000 0.275 157 V C 0.437 176.348 176.094 -0.304 0.000 1.036 157 V CA 0.190 62.314 62.300 -0.292 0.000 0.889 157 V CB 1.558 33.071 31.823 -0.516 0.000 0.985 157 V HN 0.983 nan 8.190 nan 0.000 0.459 158 S N 5.884 121.432 115.700 -0.252 0.000 2.434 158 S HA 0.530 5.001 4.470 0.000 0.000 0.318 158 S C -0.471 174.087 174.600 -0.070 0.000 1.062 158 S CA -0.314 57.832 58.200 -0.091 0.000 1.116 158 S CB -0.076 63.103 63.200 -0.036 0.000 0.977 158 S HN 0.452 nan 8.310 nan 0.000 0.480 159 F N 2.230 122.314 119.950 0.222 0.000 2.444 159 F HA 0.226 4.754 4.527 0.000 0.000 0.360 159 F C 1.478 177.328 175.800 0.084 0.000 1.106 159 F CA -0.977 57.126 58.000 0.170 0.000 1.170 159 F CB 0.402 39.503 39.000 0.168 0.000 1.113 159 F HN 0.712 nan 8.300 nan 0.000 0.521 160 C N 2.139 121.540 119.300 0.169 0.000 3.491 160 C HA 0.487 4.947 4.460 0.000 0.000 0.298 160 C C -0.479 174.559 174.990 0.080 0.000 1.424 160 C CA -0.793 58.264 59.018 0.064 0.000 1.772 160 C CB -1.436 26.269 27.740 -0.058 0.000 2.447 160 C HN 0.735 nan 8.230 nan 0.000 0.670 161 Y N 0.445 120.677 120.300 -0.112 0.000 2.565 161 Y HA 0.634 5.185 4.550 0.000 0.000 0.330 161 Y C -1.458 174.463 175.900 0.034 0.000 1.150 161 Y CA -0.990 57.074 58.100 -0.062 0.000 1.055 161 Y CB 1.314 39.563 38.460 -0.351 0.000 1.337 161 Y HN 0.259 nan 8.280 nan 0.000 0.457 162 M N 5.245 124.439 119.600 -0.676 0.000 2.386 162 M HA 0.342 4.822 4.480 0.000 0.000 0.293 162 M C -2.075 173.833 176.300 -0.654 0.000 1.120 162 M CA -0.787 54.239 55.300 -0.457 0.000 0.909 162 M CB 1.434 33.880 32.600 -0.256 0.000 1.661 162 M HN 0.960 nan 8.290 nan 0.000 0.452 163 H N 3.034 121.917 119.070 -0.312 0.000 2.580 163 H HA 0.381 4.937 4.556 0.000 0.000 0.322 163 H C -0.388 174.971 175.328 0.052 0.000 1.082 163 H CA 0.678 56.731 56.048 0.009 0.000 1.383 163 H CB 0.689 30.629 29.762 0.297 0.000 1.450 163 H HN 0.720 nan 8.280 nan 0.000 0.505 164 H N 3.134 121.886 119.070 -0.531 0.000 2.179 164 H HA 0.159 4.715 4.556 0.000 0.000 0.246 164 H C 0.117 175.266 175.328 -0.297 0.000 0.904 164 H CA -0.135 55.769 56.048 -0.241 0.000 1.113 164 H CB 0.633 30.364 29.762 -0.052 0.000 1.396 164 H HN 0.422 nan 8.280 nan 0.000 0.484 165 M N 0.872 120.474 119.600 0.003 0.000 2.705 165 M HA 0.271 4.751 4.480 0.000 0.000 0.311 165 M C -0.276 176.220 176.300 0.328 0.000 1.214 165 M CA -0.396 54.975 55.300 0.119 0.000 0.920 165 M CB 2.068 34.771 32.600 0.171 0.000 1.687 165 M HN 0.156 nan 8.290 nan 0.000 0.481 166 E N 2.019 122.396 120.200 0.294 0.000 2.437 166 E HA 0.363 4.714 4.350 0.000 0.000 0.238 166 E C -1.322 175.334 176.600 0.093 0.000 0.969 166 E CA -0.603 56.003 56.400 0.344 0.000 0.759 166 E CB 0.914 30.851 29.700 0.396 0.000 1.283 166 E HN 0.398 nan 8.360 nan 0.000 0.416 167 L N 4.860 126.071 121.223 -0.020 0.000 2.516 167 L HA 0.035 4.375 4.340 0.000 0.000 0.288 167 L C -1.430 175.408 176.870 -0.054 0.000 1.246 167 L CA -0.952 53.833 54.840 -0.092 0.000 0.844 167 L CB -0.108 41.821 42.059 -0.217 0.000 1.106 167 L HN 0.526 nan 8.230 nan 0.000 0.509 168 P HA -0.128 nan 4.420 nan 0.000 0.220 168 P C 1.177 178.463 177.300 -0.024 0.000 1.144 168 P CA 1.245 64.337 63.100 -0.014 0.000 0.800 168 P CB 0.131 31.831 31.700 -0.000 0.000 0.772 169 T N -2.670 111.859 114.554 -0.040 0.000 3.055 169 T HA 0.138 4.488 4.350 0.000 0.000 0.265 169 T C 1.621 176.275 174.700 -0.076 0.000 1.111 169 T CA 1.275 63.348 62.100 -0.045 0.000 1.118 169 T CB -0.516 68.329 68.868 -0.038 0.000 0.909 169 T HN 0.295 nan 8.240 nan 0.000 0.501 170 G N 0.917 109.654 108.800 -0.106 0.000 2.232 170 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 170 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 170 G C 0.390 175.079 174.900 -0.350 0.000 0.996 170 G CA -0.044 44.964 45.100 -0.153 0.000 0.626 170 G HN 0.737 nan 8.290 nan 0.000 0.509 171 V N -1.449 118.276 119.914 -0.315 0.000 3.489 171 V HA 0.789 4.909 4.120 0.000 0.000 0.297 171 V C 0.479 176.270 176.094 -0.505 0.000 1.071 171 V CA -0.656 61.399 62.300 -0.408 0.000 1.074 171 V CB 0.783 32.505 31.823 -0.168 0.000 1.188 171 V HN 0.382 nan 8.190 nan 0.000 0.458 172 H N -0.352 118.763 119.070 0.075 0.000 2.621 172 H HA 0.860 5.416 4.556 0.000 0.000 0.360 172 H C -0.146 175.364 175.328 0.304 0.000 1.163 172 H CA 0.061 56.260 56.048 0.252 0.000 1.194 172 H CB 1.829 31.788 29.762 0.328 0.000 1.649 172 H HN 1.121 nan 8.280 nan 0.000 0.532 173 A N 1.341 124.478 122.820 0.527 0.000 2.422 173 A HA 0.764 5.084 4.320 0.000 0.000 0.302 173 A C -0.268 177.657 177.584 0.568 0.000 1.041 173 A CA 0.022 52.370 52.037 0.519 0.000 0.708 173 A CB 1.417 20.542 19.000 0.208 0.000 1.257 173 A HN 0.855 nan 8.150 nan 0.000 0.414 174 G N -0.280 108.837 108.800 0.528 0.000 2.911 174 G HA2 0.831 4.791 3.960 0.000 0.000 0.299 174 G HA3 0.831 4.791 3.960 0.000 0.000 0.299 174 G C -0.340 174.307 174.900 -0.421 0.000 1.283 174 G CA 0.246 45.280 45.100 -0.111 0.000 0.805 174 G HN 1.544 nan 8.290 nan 0.000 0.548 175 T N -2.047 112.135 114.554 -0.621 0.000 2.831 175 T HA 0.644 4.994 4.350 0.000 0.000 0.287 175 T C -0.761 173.727 174.700 -0.352 0.000 1.070 175 T CA -0.183 61.547 62.100 -0.617 0.000 1.010 175 T CB 1.825 70.193 68.868 -0.833 0.000 1.264 175 T HN 0.722 nan 8.240 nan 0.000 0.532 176 D N 0.063 120.189 120.400 -0.457 0.000 2.478 176 D HA 0.218 4.859 4.640 0.000 0.000 0.269 176 D C 0.849 176.953 176.300 -0.326 0.000 1.232 176 D CA -1.033 52.816 54.000 -0.252 0.000 1.059 176 D CB 0.159 40.802 40.800 -0.261 0.000 1.104 176 D HN 0.292 nan 8.370 nan 0.000 0.566 177 L N -0.337 120.623 121.223 -0.439 0.000 2.682 177 L HA 0.122 4.462 4.340 0.000 0.000 0.240 177 L C 0.940 177.418 176.870 -0.653 0.000 1.178 177 L CA 0.978 55.327 54.840 -0.818 0.000 0.970 177 L CB -1.368 39.637 42.059 -1.757 0.000 1.179 177 L HN 0.607 nan 8.230 nan 0.000 0.435 178 E N -1.142 118.861 120.200 -0.329 0.000 2.562 178 E HA 0.194 4.544 4.350 0.000 0.000 0.214 178 E C 1.343 177.863 176.600 -0.133 0.000 0.979 178 E CA 0.483 56.792 56.400 -0.152 0.000 1.002 178 E CB 0.668 30.322 29.700 -0.077 0.000 1.048 178 E HN 0.447 nan 8.360 nan 0.000 0.488 179 G N 1.914 110.596 108.800 -0.198 0.000 2.217 179 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 179 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 179 G C 0.196 174.951 174.900 -0.242 0.000 0.990 179 G CA 0.085 45.072 45.100 -0.188 0.000 0.627 179 G HN 0.132 nan 8.290 nan 0.000 0.522 180 K N 0.604 120.862 120.400 -0.237 0.000 2.312 180 K HA 0.509 4.829 4.320 0.000 0.000 0.287 180 K C 0.282 176.693 176.600 -0.315 0.000 1.062 180 K CA -0.679 55.487 56.287 -0.201 0.000 0.934 180 K CB 0.546 32.953 32.500 -0.156 0.000 1.027 180 K HN 0.113 nan 8.250 nan 0.000 0.478 181 F N 1.709 121.504 119.950 -0.259 0.000 2.640 181 F HA -0.080 4.447 4.527 0.000 0.000 0.329 181 F C 0.508 176.173 175.800 -0.226 0.000 1.224 181 F CA 0.655 58.538 58.000 -0.194 0.000 1.373 181 F CB 0.238 39.210 39.000 -0.048 0.000 1.129 181 F HN 0.371 nan 8.300 nan 0.000 0.610 182 Y N 0.845 121.327 120.300 0.304 0.000 2.328 182 Y HA 0.526 5.077 4.550 0.000 0.000 0.337 182 Y C 0.556 176.575 175.900 0.199 0.000 0.966 182 Y CA -0.322 57.911 58.100 0.222 0.000 1.136 182 Y CB 1.133 39.818 38.460 0.374 0.000 1.170 182 Y HN 0.796 nan 8.280 nan 0.000 0.470 183 G N 4.443 113.100 108.800 -0.238 0.000 2.712 183 G HA2 -0.137 3.824 3.960 0.000 0.000 0.683 183 G HA3 -0.137 3.824 3.960 0.000 0.000 0.683 183 G C -2.724 171.876 174.900 -0.500 0.000 1.320 183 G CA -1.141 43.691 45.100 -0.447 0.000 0.847 183 G HN 0.483 nan 8.290 nan 0.000 0.553 184 P HA 0.409 nan 4.420 nan 0.000 0.220 184 P C -0.692 176.210 177.300 -0.664 0.000 1.778 184 P CA 0.111 62.859 63.100 -0.587 0.000 0.912 184 P CB -0.672 30.764 31.700 -0.440 0.000 1.861 185 F N 0.273 120.128 119.950 -0.159 0.000 2.556 185 F HA 0.513 5.040 4.527 0.000 0.000 0.327 185 F C 0.724 176.040 175.800 -0.806 0.000 1.059 185 F CA -1.443 56.347 58.000 -0.349 0.000 0.953 185 F CB 1.615 40.467 39.000 -0.246 0.000 1.227 185 F HN -0.168 nan 8.300 nan 0.000 0.478 186 V N -1.585 118.013 119.914 -0.526 0.000 2.914 186 V HA 0.581 4.701 4.120 0.000 0.000 0.314 186 V C -1.099 174.710 176.094 -0.476 0.000 1.084 186 V CA -1.139 60.772 62.300 -0.648 0.000 0.963 186 V CB 1.936 33.627 31.823 -0.219 0.000 1.025 186 V HN 0.719 nan 8.190 nan 0.000 0.432 187 D N 3.256 123.544 120.400 -0.187 0.000 2.470 187 D HA 0.423 5.063 4.640 0.000 0.000 0.226 187 D C 0.143 176.561 176.300 0.197 0.000 1.196 187 D CA -0.086 54.023 54.000 0.182 0.000 0.979 187 D CB -0.255 40.807 40.800 0.436 0.000 1.059 187 D HN 0.906 nan 8.370 nan 0.000 0.515 188 R N 0.092 120.644 120.500 0.088 0.000 2.833 188 R HA 0.242 4.583 4.340 0.000 0.000 0.259 188 R C -1.294 175.021 176.300 0.025 0.000 1.047 188 R CA -0.968 55.174 56.100 0.071 0.000 0.916 188 R CB 0.063 30.411 30.300 0.079 0.000 1.259 188 R HN -0.122 nan 8.270 nan 0.000 0.482 189 Q N 1.525 121.333 119.800 0.015 0.000 2.359 189 Q HA 0.309 4.649 4.340 0.000 0.000 0.249 189 Q C -0.869 175.137 176.000 0.010 0.000 1.181 189 Q CA 0.889 56.698 55.803 0.010 0.000 0.897 189 Q CB 0.946 29.688 28.738 0.007 0.000 1.424 189 Q HN 0.574 nan 8.270 nan 0.000 0.478 190 T N 0.037 114.599 114.554 0.013 0.000 2.865 190 T HA 0.601 4.951 4.350 0.000 0.000 0.294 190 T C 0.832 175.546 174.700 0.023 0.000 1.119 190 T CA -0.165 61.944 62.100 0.016 0.000 1.007 190 T CB 1.476 70.354 68.868 0.015 0.000 1.225 190 T HN 0.453 nan 8.240 nan 0.000 0.515 191 A N 1.013 123.848 122.820 0.025 0.000 1.849 191 A HA -0.088 4.233 4.320 0.000 0.000 0.217 191 A C 0.789 178.404 177.584 0.051 0.000 1.202 191 A CA 1.959 54.015 52.037 0.031 0.000 0.629 191 A CB -1.505 17.512 19.000 0.027 0.000 0.834 191 A HN 0.990 nan 8.150 nan 0.000 0.447 192 Q N -1.517 118.324 119.800 0.068 0.000 3.188 192 Q HA 0.030 4.370 4.340 0.000 0.000 0.073 192 Q C -0.270 175.831 176.000 0.169 0.000 1.689 192 Q CA 0.211 56.092 55.803 0.130 0.000 0.268 192 Q CB -0.987 27.861 28.738 0.184 0.000 0.636 192 Q HN 1.382 nan 8.270 nan 0.000 0.339 193 A N 2.274 125.212 122.820 0.197 0.000 2.413 193 A HA 0.917 5.238 4.320 0.000 0.000 0.307 193 A C -0.541 177.245 177.584 0.336 0.000 1.087 193 A CA -0.297 51.864 52.037 0.207 0.000 0.750 193 A CB 1.978 21.045 19.000 0.112 0.000 1.296 193 A HN 1.250 nan 8.150 nan 0.000 0.423 194 A N 0.417 123.446 122.820 0.348 0.000 2.295 194 A HA 0.718 5.039 4.320 0.000 0.000 0.318 194 A C 0.740 178.443 177.584 0.198 0.000 1.134 194 A CA 0.034 52.318 52.037 0.412 0.000 0.827 194 A CB 0.330 19.624 19.000 0.491 0.000 1.136 194 A HN 1.938 nan 8.150 nan 0.000 0.493 195 G N 0.689 109.584 108.800 0.158 0.000 2.491 195 G HA2 0.421 4.382 3.960 0.000 0.000 0.238 195 G HA3 0.421 4.382 3.960 0.000 0.000 0.238 195 G C 0.590 175.538 174.900 0.081 0.000 1.277 195 G CA 0.474 45.630 45.100 0.093 0.000 0.851 195 G HN 1.305 nan 8.290 nan 0.000 0.573 196 T N -0.313 114.271 114.554 0.050 0.000 2.908 196 T HA 0.066 4.416 4.350 0.000 0.000 0.325 196 T C 0.111 174.824 174.700 0.021 0.000 1.092 196 T CA -0.227 61.891 62.100 0.031 0.000 1.125 196 T CB 1.014 69.892 68.868 0.016 0.000 1.016 196 T HN 0.448 nan 8.240 nan 0.000 0.550 197 D N 1.660 122.063 120.400 0.004 0.000 2.317 197 D HA 0.339 4.979 4.640 0.000 0.000 0.252 197 D C 0.315 176.593 176.300 -0.037 0.000 1.174 197 D CA -0.148 53.841 54.000 -0.017 0.000 0.866 197 D CB 0.709 41.489 40.800 -0.033 0.000 1.127 197 D HN 0.814 nan 8.370 nan 0.000 0.467 198 T N 0.034 114.559 114.554 -0.048 0.000 2.932 198 T HA 0.527 4.878 4.350 0.000 0.000 0.289 198 T C 0.258 174.876 174.700 -0.136 0.000 1.039 198 T CA -0.870 61.189 62.100 -0.068 0.000 1.024 198 T CB 1.300 70.150 68.868 -0.030 0.000 1.090 198 T HN 0.165 nan 8.240 nan 0.000 0.496 199 T N 1.941 116.349 114.554 -0.244 0.000 2.907 199 T HA 0.332 4.682 4.350 0.000 0.000 0.298 199 T C 0.512 175.024 174.700 -0.312 0.000 1.017 199 T CA -0.369 61.485 62.100 -0.410 0.000 1.118 199 T CB -0.057 68.234 68.868 -0.961 0.000 0.948 199 T HN 0.518 nan 8.240 nan 0.000 0.531 200 I N 4.029 124.457 120.570 -0.237 0.000 2.278 200 I HA 0.046 4.216 4.170 0.000 0.000 0.300 200 I C 1.747 177.821 176.117 -0.071 0.000 1.174 200 I CA -0.275 60.946 61.300 -0.133 0.000 1.347 200 I CB -0.140 37.793 38.000 -0.112 0.000 1.473 200 I HN 0.749 nan 8.210 nan 0.000 0.595 201 T N 4.264 118.836 114.554 0.030 0.000 2.685 201 T HA -0.246 4.104 4.350 0.000 0.000 0.268 201 T C 1.860 176.658 174.700 0.165 0.000 1.034 201 T CA 1.428 63.674 62.100 0.243 0.000 1.149 201 T CB -0.128 68.967 68.868 0.379 0.000 0.860 201 T HN 0.498 nan 8.240 nan 0.000 0.449 202 L N 1.886 123.133 121.223 0.040 0.000 2.042 202 L HA -0.096 4.244 4.340 0.000 0.000 0.210 202 L C 1.842 178.751 176.870 0.065 0.000 1.076 202 L CA 1.776 56.617 54.840 0.003 0.000 0.749 202 L CB -0.910 41.036 42.059 -0.189 0.000 0.893 202 L HN 0.106 nan 8.230 nan 0.000 0.432 203 N N -0.886 117.844 118.700 0.049 0.000 2.171 203 N HA -0.098 4.642 4.740 0.000 0.000 0.184 203 N C 1.902 177.516 175.510 0.175 0.000 1.021 203 N CA 1.525 54.636 53.050 0.102 0.000 0.854 203 N CB -0.516 37.997 38.487 0.043 0.000 0.994 203 N HN 0.251 nan 8.380 nan 0.000 0.426 204 V N 1.547 121.548 119.914 0.146 0.000 2.332 204 V HA -0.174 3.946 4.120 0.000 0.000 0.248 204 V C 2.322 178.553 176.094 0.229 0.000 1.055 204 V CA 1.212 63.632 62.300 0.201 0.000 1.038 204 V CB -0.540 31.432 31.823 0.249 0.000 0.651 204 V HN 0.250 nan 8.190 nan 0.000 0.450 205 L N -0.034 121.305 121.223 0.193 0.000 2.079 205 L HA -0.192 4.148 4.340 0.000 0.000 0.210 205 L C 2.699 179.730 176.870 0.268 0.000 1.081 205 L CA 1.598 56.536 54.840 0.162 0.000 0.752 205 L CB -0.745 41.401 42.059 0.145 0.000 0.896 205 L HN 0.377 nan 8.230 nan 0.000 0.433 206 A N -1.008 121.987 122.820 0.292 0.000 1.933 206 A HA -0.272 4.048 4.320 0.000 0.000 0.218 206 A C 1.991 179.791 177.584 0.359 0.000 1.175 206 A CA 1.526 53.764 52.037 0.334 0.000 0.628 206 A CB -0.942 18.228 19.000 0.283 0.000 0.814 206 A HN 0.622 nan 8.150 nan 0.000 0.444 207 W N 0.341 121.707 121.300 0.111 0.000 2.436 207 W HA 0.005 4.665 4.660 0.000 0.000 0.284 207 W C 1.724 178.158 176.519 -0.141 0.000 1.225 207 W CA 1.316 58.638 57.345 -0.037 0.000 1.271 207 W CB -0.200 29.213 29.460 -0.078 0.000 1.114 207 W HN 0.244 nan 8.180 nan 0.000 0.559 208 L N -0.924 120.257 121.223 -0.070 0.000 2.141 208 L HA -0.234 4.106 4.340 0.000 0.000 0.209 208 L C 2.178 178.934 176.870 -0.189 0.000 1.094 208 L CA 1.037 55.707 54.840 -0.284 0.000 0.763 208 L CB -0.942 40.944 42.059 -0.288 0.000 0.908 208 L HN -0.048 nan 8.230 nan 0.000 0.437 209 Y N -0.002 120.256 120.300 -0.070 0.000 2.181 209 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 209 Y C 2.629 178.445 175.900 -0.140 0.000 1.146 209 Y CA 1.331 59.394 58.100 -0.061 0.000 1.164 209 Y CB -0.547 37.903 38.460 -0.017 0.000 0.982 209 Y HN 0.121 nan 8.280 nan 0.000 0.515 210 A N -0.246 122.534 122.820 -0.068 0.000 1.933 210 A HA -0.114 4.206 4.320 0.000 0.000 0.218 210 A C 2.435 179.723 177.584 -0.492 0.000 1.175 210 A CA 1.673 53.532 52.037 -0.297 0.000 0.628 210 A CB -1.232 17.487 19.000 -0.468 0.000 0.814 210 A HN 0.407 nan 8.150 nan 0.000 0.444 211 A N -0.405 122.069 122.820 -0.578 0.000 1.883 211 A HA -0.048 4.272 4.320 0.000 0.000 0.217 211 A C 2.233 179.674 177.584 -0.238 0.000 1.186 211 A CA 1.909 53.646 52.037 -0.501 0.000 0.624 211 A CB -1.042 17.669 19.000 -0.482 0.000 0.822 211 A HN 0.414 nan 8.150 nan 0.000 0.444 212 V N 0.475 120.299 119.914 -0.149 0.000 2.287 212 V HA -0.297 3.823 4.120 0.000 0.000 0.248 212 V C 2.416 178.444 176.094 -0.111 0.000 1.053 212 V CA 2.099 64.314 62.300 -0.143 0.000 1.027 212 V CB -0.775 30.965 31.823 -0.139 0.000 0.646 212 V HN 0.590 nan 8.190 nan 0.000 0.447 213 I N 0.620 121.137 120.570 -0.088 0.000 2.335 213 I HA -0.214 3.956 4.170 0.000 0.000 0.251 213 I C 1.445 177.520 176.117 -0.070 0.000 1.129 213 I CA 1.372 62.638 61.300 -0.058 0.000 1.402 213 I CB -0.455 37.526 38.000 -0.032 0.000 1.069 213 I HN 0.392 nan 8.210 nan 0.000 0.424 214 N N 1.101 119.730 118.700 -0.118 0.000 2.346 214 N HA 0.102 4.842 4.740 0.000 0.000 0.225 214 N C 1.250 176.719 175.510 -0.070 0.000 1.144 214 N CA 0.858 53.857 53.050 -0.086 0.000 0.837 214 N CB 0.888 39.303 38.487 -0.121 0.000 1.069 214 N HN 0.501 nan 8.380 nan 0.000 0.487 215 G N 0.743 109.500 108.800 -0.072 0.000 2.205 215 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 215 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 215 G C -0.144 174.720 174.900 -0.061 0.000 0.980 215 G CA -0.018 45.047 45.100 -0.058 0.000 0.632 215 G HN 0.362 nan 8.290 nan 0.000 0.533 216 D N 0.424 120.778 120.400 -0.076 0.000 2.380 216 D HA 0.598 5.238 4.640 0.000 0.000 0.230 216 D C 1.438 177.625 176.300 -0.187 0.000 1.154 216 D CA -0.301 53.682 54.000 -0.029 0.000 0.859 216 D CB 0.221 41.027 40.800 0.010 0.000 1.045 216 D HN 0.639 nan 8.370 nan 0.000 0.495 217 R N 3.271 123.577 120.500 -0.324 0.000 2.527 217 R HA 0.109 4.450 4.340 0.000 0.000 0.402 217 R C 1.467 177.300 176.300 -0.779 0.000 0.933 217 R CA -0.549 55.070 56.100 -0.802 0.000 1.171 217 R CB -0.540 29.474 30.300 -0.476 0.000 1.612 217 R HN 0.410 nan 8.270 nan 0.000 0.546 218 W N 1.843 122.910 121.300 -0.388 0.000 2.331 218 W HA -0.205 4.456 4.660 0.000 0.000 0.291 218 W C 0.673 177.081 176.519 -0.186 0.000 1.214 218 W CA 0.812 58.035 57.345 -0.203 0.000 1.228 218 W CB -0.836 28.597 29.460 -0.045 0.000 1.135 218 W HN 0.137 nan 8.180 nan 0.000 0.537 219 F N 0.570 120.017 119.950 -0.839 0.000 2.802 219 F HA 0.340 4.867 4.527 0.000 0.000 0.300 219 F C 0.912 176.498 175.800 -0.356 0.000 1.168 219 F CA -0.463 57.036 58.000 -0.834 0.000 1.433 219 F CB -1.391 36.753 39.000 -1.427 0.000 1.115 219 F HN -0.321 nan 8.300 nan 0.000 0.582 220 L N 3.773 124.618 121.223 -0.631 0.000 2.515 220 L HA 0.052 4.392 4.340 0.000 0.000 0.281 220 L C 0.420 177.234 176.870 -0.094 0.000 1.131 220 L CA -0.416 54.219 54.840 -0.340 0.000 0.905 220 L CB -0.542 41.274 42.059 -0.404 0.000 1.246 220 L HN 0.361 nan 8.230 nan 0.000 0.463 221 N N 3.956 122.671 118.700 0.025 0.000 2.250 221 N HA 0.008 4.748 4.740 0.000 0.000 0.256 221 N C 0.810 176.426 175.510 0.176 0.000 1.302 221 N CA 0.024 53.190 53.050 0.192 0.000 0.894 221 N CB 0.363 39.030 38.487 0.299 0.000 1.067 221 N HN 0.551 nan 8.380 nan 0.000 0.487 222 R N -1.865 118.817 120.500 0.303 0.000 2.276 222 R HA 0.248 4.589 4.340 0.000 0.000 0.195 222 R C 0.395 176.820 176.300 0.209 0.000 0.908 222 R CA -0.370 55.794 56.100 0.106 0.000 1.083 222 R CB -0.362 29.874 30.300 -0.106 0.000 1.182 222 R HN 0.518 nan 8.270 nan 0.000 0.608 223 F N 1.178 121.123 119.950 -0.008 0.000 2.331 223 F HA 0.484 5.011 4.527 0.000 0.000 0.293 223 F C 0.722 176.521 175.800 -0.001 0.000 1.277 223 F CA -1.016 56.984 58.000 -0.001 0.000 1.204 223 F CB 0.180 39.184 39.000 0.007 0.000 1.374 223 F HN -0.157 nan 8.300 nan 0.000 0.520 224 T N -1.594 113.090 114.554 0.216 0.000 2.693 224 T HA 0.523 4.873 4.350 0.000 0.000 0.278 224 T C -1.040 173.687 174.700 0.045 0.000 0.994 224 T CA -0.305 61.846 62.100 0.085 0.000 1.033 224 T CB 2.007 70.916 68.868 0.068 0.000 1.342 224 T HN 0.881 nan 8.240 nan 0.000 0.538 225 T N -0.287 114.286 114.554 0.031 0.000 2.769 225 T HA 0.548 4.899 4.350 0.000 0.000 0.306 225 T C -0.746 173.984 174.700 0.049 0.000 1.400 225 T CA -0.328 61.797 62.100 0.040 0.000 1.007 225 T CB 1.507 70.406 68.868 0.052 0.000 1.392 225 T HN 0.723 nan 8.240 nan 0.000 0.500 226 T N 0.944 115.537 114.554 0.064 0.000 2.849 226 T HA 0.535 4.885 4.350 0.000 0.000 0.276 226 T C 1.410 176.170 174.700 0.100 0.000 0.971 226 T CA -0.583 61.554 62.100 0.063 0.000 0.949 226 T CB 0.598 69.499 68.868 0.056 0.000 1.093 226 T HN 0.524 nan 8.240 nan 0.000 0.545 227 L N 1.396 122.674 121.223 0.091 0.000 2.095 227 L HA 0.046 4.386 4.340 0.000 0.000 0.204 227 L C 2.536 179.507 176.870 0.168 0.000 1.080 227 L CA 1.412 56.335 54.840 0.138 0.000 0.759 227 L CB -0.469 41.647 42.059 0.094 0.000 0.914 227 L HN 0.769 nan 8.230 nan 0.000 0.439 228 N N -0.005 118.758 118.700 0.104 0.000 2.069 228 N HA -0.261 4.479 4.740 0.000 0.000 0.191 228 N C 1.496 177.051 175.510 0.074 0.000 1.031 228 N CA 2.000 55.097 53.050 0.079 0.000 0.852 228 N CB 0.016 38.534 38.487 0.052 0.000 1.018 228 N HN 0.188 nan 8.380 nan 0.000 0.423 229 D N -0.733 119.714 120.400 0.079 0.000 2.097 229 D HA -0.141 4.499 4.640 0.000 0.000 0.195 229 D C 1.594 177.928 176.300 0.056 0.000 0.989 229 D CA 0.697 54.730 54.000 0.056 0.000 0.827 229 D CB -0.504 40.327 40.800 0.052 0.000 0.966 229 D HN 0.337 nan 8.370 nan 0.000 0.456 230 F N 2.030 121.974 119.950 -0.009 0.000 2.069 230 F HA -0.220 4.307 4.527 0.000 0.000 0.298 230 F C 1.915 177.717 175.800 0.004 0.000 1.113 230 F CA 1.344 59.333 58.000 -0.018 0.000 1.214 230 F CB -0.359 38.634 39.000 -0.013 0.000 0.978 230 F HN -0.136 nan 8.300 nan 0.000 0.474 231 N N 1.005 119.718 118.700 0.022 0.000 2.137 231 N HA -0.200 4.540 4.740 0.000 0.000 0.190 231 N C 2.076 177.514 175.510 -0.121 0.000 1.017 231 N CA 1.716 54.739 53.050 -0.044 0.000 0.859 231 N CB -0.628 37.925 38.487 0.111 0.000 1.002 231 N HN 0.385 nan 8.380 nan 0.000 0.428 232 L N 0.223 121.398 121.223 -0.081 0.000 2.056 232 L HA -0.089 4.251 4.340 0.000 0.000 0.207 232 L C 2.198 179.007 176.870 -0.101 0.000 1.078 232 L CA 0.863 55.663 54.840 -0.067 0.000 0.749 232 L CB -0.563 41.475 42.059 -0.035 0.000 0.901 232 L HN -0.003 nan 8.230 nan 0.000 0.433 233 V N 0.246 120.066 119.914 -0.156 0.000 2.358 233 V HA -0.248 3.873 4.120 0.000 0.000 0.246 233 V C 2.799 178.830 176.094 -0.104 0.000 1.047 233 V CA 1.654 63.889 62.300 -0.107 0.000 1.035 233 V CB -0.745 30.980 31.823 -0.163 0.000 0.658 233 V HN 0.453 nan 8.190 nan 0.000 0.452 234 A N -0.066 122.539 122.820 -0.358 0.000 1.883 234 A HA -0.277 4.043 4.320 0.000 0.000 0.217 234 A C 2.244 179.822 177.584 -0.010 0.000 1.186 234 A CA 2.407 54.276 52.037 -0.281 0.000 0.624 234 A CB -0.528 18.217 19.000 -0.425 0.000 0.822 234 A HN 0.505 nan 8.150 nan 0.000 0.444 235 M N -0.909 118.670 119.600 -0.036 0.000 2.149 235 M HA -0.195 4.285 4.480 0.000 0.000 0.261 235 M C 2.210 178.491 176.300 -0.031 0.000 1.064 235 M CA 2.011 57.309 55.300 -0.003 0.000 1.102 235 M CB -0.440 32.149 32.600 -0.018 0.000 1.369 235 M HN 0.332 nan 8.290 nan 0.000 0.408 236 K N 1.037 121.388 120.400 -0.082 0.000 2.063 236 K HA -0.158 4.162 4.320 0.000 0.000 0.208 236 K C 0.918 177.294 176.600 -0.373 0.000 1.048 236 K CA 1.856 58.002 56.287 -0.236 0.000 0.928 236 K CB -0.649 31.677 32.500 -0.290 0.000 0.713 236 K HN 0.422 nan 8.250 nan 0.000 0.442 237 Y N 0.449 120.731 120.300 -0.030 0.000 2.537 237 Y HA 0.195 4.745 4.550 0.000 0.000 0.303 237 Y C 0.299 176.300 175.900 0.168 0.000 1.176 237 Y CA 0.105 58.229 58.100 0.040 0.000 1.273 237 Y CB -0.455 37.988 38.460 -0.029 0.000 1.110 237 Y HN 0.224 nan 8.280 nan 0.000 0.518 238 N N -0.772 118.029 118.700 0.169 0.000 2.776 238 N HA -0.271 4.469 4.740 0.000 0.000 0.250 238 N C -1.322 174.282 175.510 0.157 0.000 1.112 238 N CA 0.381 53.508 53.050 0.128 0.000 0.733 238 N CB -1.648 36.879 38.487 0.067 0.000 1.097 238 N HN 0.300 nan 8.380 nan 0.000 0.558 239 Y N 0.906 121.219 120.300 0.022 0.000 2.323 239 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 239 Y C 1.003 176.915 175.900 0.021 0.000 1.092 239 Y CA -0.648 57.465 58.100 0.020 0.000 1.150 239 Y CB 0.808 39.276 38.460 0.014 0.000 1.200 239 Y HN 0.008 nan 8.280 nan 0.000 0.472 240 E N 4.582 124.858 120.200 0.126 0.000 2.415 240 E HA 0.088 4.438 4.350 0.000 0.000 0.262 240 E C -2.312 174.394 176.600 0.177 0.000 1.038 240 E CA -1.467 55.002 56.400 0.115 0.000 0.921 240 E CB 0.296 30.042 29.700 0.076 0.000 0.950 240 E HN 0.370 nan 8.360 nan 0.000 0.438 241 P HA 0.067 nan 4.420 nan 0.000 0.272 241 P C -0.520 176.942 177.300 0.270 0.000 1.230 241 P CA -0.372 62.836 63.100 0.180 0.000 0.788 241 P CB 0.464 32.237 31.700 0.122 0.000 0.949 242 L N 2.401 123.818 121.223 0.323 0.000 2.265 242 L HA 0.377 4.717 4.340 0.000 0.000 0.289 242 L C 0.290 177.276 176.870 0.195 0.000 1.033 242 L CA 0.120 55.171 54.840 0.351 0.000 0.814 242 L CB 0.330 42.598 42.059 0.349 0.000 1.203 242 L HN 0.412 nan 8.230 nan 0.000 0.423 243 T N 0.462 115.054 114.554 0.063 0.000 2.918 243 T HA 0.226 4.576 4.350 0.000 0.000 0.283 243 T C 0.797 175.427 174.700 -0.117 0.000 1.001 243 T CA -0.465 61.554 62.100 -0.135 0.000 1.041 243 T CB 1.326 69.977 68.868 -0.362 0.000 1.028 243 T HN 0.572 nan 8.240 nan 0.000 0.511 244 Q N 0.579 120.334 119.800 -0.074 0.000 2.112 244 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 244 Q C 1.787 177.760 176.000 -0.045 0.000 0.987 244 Q CA 2.314 58.096 55.803 -0.034 0.000 0.858 244 Q CB -0.877 27.848 28.738 -0.023 0.000 0.905 244 Q HN 0.892 nan 8.270 nan 0.000 0.420 245 D N -0.763 119.568 120.400 -0.115 0.000 2.160 245 D HA -0.245 4.395 4.640 0.000 0.000 0.189 245 D C 1.558 177.864 176.300 0.011 0.000 1.003 245 D CA 1.895 55.836 54.000 -0.099 0.000 0.846 245 D CB -0.300 40.370 40.800 -0.217 0.000 0.949 245 D HN 0.500 nan 8.370 nan 0.000 0.446 246 H N -0.447 118.647 119.070 0.040 0.000 2.421 246 H HA -0.015 4.541 4.556 0.000 0.000 0.298 246 H C 2.467 177.814 175.328 0.032 0.000 1.087 246 H CA 0.843 56.917 56.048 0.044 0.000 1.330 246 H CB -0.662 29.136 29.762 0.060 0.000 1.388 246 H HN 0.117 nan 8.280 nan 0.000 0.526 247 V N 1.401 121.391 119.914 0.126 0.000 2.343 247 V HA -0.212 3.908 4.120 0.000 0.000 0.247 247 V C 1.969 178.090 176.094 0.046 0.000 1.051 247 V CA 1.976 64.316 62.300 0.067 0.000 1.036 247 V CB -0.304 31.540 31.823 0.035 0.000 0.654 247 V HN 0.318 nan 8.190 nan 0.000 0.451 248 D N 0.074 120.498 120.400 0.042 0.000 2.144 248 D HA -0.114 4.526 4.640 0.000 0.000 0.199 248 D C 2.025 178.343 176.300 0.031 0.000 0.984 248 D CA 1.255 55.272 54.000 0.028 0.000 0.834 248 D CB -0.224 40.590 40.800 0.025 0.000 0.955 248 D HN 0.398 nan 8.370 nan 0.000 0.465 249 I N 0.359 120.964 120.570 0.058 0.000 2.454 249 I HA -0.203 3.967 4.170 0.000 0.000 0.254 249 I C 2.028 178.156 176.117 0.019 0.000 1.156 249 I CA 0.604 61.939 61.300 0.058 0.000 1.433 249 I CB -0.061 37.998 38.000 0.098 0.000 1.082 249 I HN -0.013 nan 8.210 nan 0.000 0.432 250 L N 0.171 121.394 121.223 0.000 0.000 2.395 250 L HA 0.031 4.371 4.340 0.000 0.000 0.218 250 L C 2.594 179.359 176.870 -0.175 0.000 1.130 250 L CA 0.570 55.355 54.840 -0.092 0.000 0.826 250 L CB -0.840 41.199 42.059 -0.033 0.000 0.941 250 L HN 0.258 nan 8.230 nan 0.000 0.451 251 G N 1.635 110.384 108.800 -0.084 0.000 2.574 251 G HA2 -0.266 3.695 3.960 0.000 0.000 0.220 251 G HA3 -0.266 3.695 3.960 0.000 0.000 0.220 251 G C -0.636 174.199 174.900 -0.110 0.000 1.173 251 G CA 1.007 46.060 45.100 -0.079 0.000 0.772 251 G HN 0.307 nan 8.290 nan 0.000 0.585 252 P HA -0.072 nan 4.420 nan 0.000 0.216 252 P C 2.063 179.275 177.300 -0.147 0.000 1.153 252 P CA 0.832 63.885 63.100 -0.078 0.000 0.858 252 P CB -0.129 31.552 31.700 -0.032 0.000 0.789 253 L N -1.595 119.459 121.223 -0.283 0.000 2.109 253 L HA -0.103 4.237 4.340 0.000 0.000 0.207 253 L C 2.564 179.103 176.870 -0.552 0.000 1.086 253 L CA 1.320 55.877 54.840 -0.470 0.000 0.760 253 L CB -0.981 40.595 42.059 -0.806 0.000 0.910 253 L HN 0.011 nan 8.230 nan 0.000 0.437 254 S N -0.346 115.025 115.700 -0.549 0.000 2.382 254 S HA -0.189 4.281 4.470 0.000 0.000 0.228 254 S C 2.100 176.671 174.600 -0.049 0.000 1.027 254 S CA 1.316 59.402 58.200 -0.190 0.000 0.991 254 S CB -0.061 63.093 63.200 -0.077 0.000 0.823 254 S HN 0.464 nan 8.310 nan 0.000 0.469 255 A N 0.396 123.170 122.820 -0.077 0.000 1.930 255 A HA -0.098 4.222 4.320 0.000 0.000 0.217 255 A C 2.100 179.674 177.584 -0.017 0.000 1.175 255 A CA 1.535 53.553 52.037 -0.032 0.000 0.627 255 A CB -0.663 18.317 19.000 -0.032 0.000 0.815 255 A HN 0.649 nan 8.150 nan 0.000 0.443 256 Q N -0.697 119.085 119.800 -0.029 0.000 2.172 256 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 256 Q C 2.071 178.081 176.000 0.016 0.000 0.964 256 Q CA 1.835 57.634 55.803 -0.008 0.000 0.855 256 Q CB -0.043 28.686 28.738 -0.015 0.000 0.918 256 Q HN 0.820 nan 8.270 nan 0.000 0.444 257 T N -4.976 109.606 114.554 0.046 0.000 3.051 257 T HA 0.229 4.579 4.350 0.000 0.000 0.255 257 T C 1.302 176.038 174.700 0.060 0.000 1.085 257 T CA 0.702 62.848 62.100 0.076 0.000 1.109 257 T CB 0.550 69.528 68.868 0.183 0.000 0.921 257 T HN 0.411 nan 8.240 nan 0.000 0.488 258 G N 1.516 110.354 108.800 0.063 0.000 2.143 258 G HA2 -0.188 3.772 3.960 0.000 0.000 0.249 258 G HA3 -0.188 3.772 3.960 0.000 0.000 0.249 258 G C -0.026 174.911 174.900 0.061 0.000 0.981 258 G CA 0.084 45.211 45.100 0.044 0.000 0.665 258 G HN 0.658 nan 8.290 nan 0.000 0.528 259 I N 1.762 122.408 120.570 0.126 0.000 2.307 259 I HA 0.575 4.746 4.170 0.000 0.000 0.289 259 I C 1.053 177.275 176.117 0.174 0.000 1.021 259 I CA -0.452 60.914 61.300 0.110 0.000 1.224 259 I CB 1.375 39.401 38.000 0.042 0.000 1.376 259 I HN 0.303 nan 8.210 nan 0.000 0.470 260 A N 5.550 128.424 122.820 0.090 0.000 2.507 260 A HA 0.143 4.463 4.320 0.000 0.000 0.235 260 A C 1.401 179.051 177.584 0.110 0.000 1.070 260 A CA -0.223 51.863 52.037 0.082 0.000 0.768 260 A CB 0.388 19.411 19.000 0.039 0.000 1.011 260 A HN 0.636 nan 8.150 nan 0.000 0.502 261 V N 2.294 122.272 119.914 0.107 0.000 2.332 261 V HA -0.265 3.855 4.120 0.000 0.000 0.248 261 V C 2.346 178.429 176.094 -0.019 0.000 1.055 261 V CA 2.247 64.605 62.300 0.096 0.000 1.038 261 V CB -0.978 30.877 31.823 0.052 0.000 0.651 261 V HN 0.784 nan 8.190 nan 0.000 0.450 262 L N -0.312 120.893 121.223 -0.029 0.000 2.265 262 L HA -0.183 4.157 4.340 0.000 0.000 0.215 262 L C 2.114 178.948 176.870 -0.061 0.000 1.117 262 L CA 1.389 56.191 54.840 -0.063 0.000 0.782 262 L CB -0.584 41.462 42.059 -0.022 0.000 0.914 262 L HN 0.391 nan 8.230 nan 0.000 0.441 263 D N -0.292 120.087 120.400 -0.036 0.000 2.091 263 D HA -0.200 4.440 4.640 0.000 0.000 0.199 263 D C 2.090 178.339 176.300 -0.085 0.000 0.980 263 D CA 0.947 54.925 54.000 -0.037 0.000 0.831 263 D CB 0.084 40.870 40.800 -0.024 0.000 0.987 263 D HN 0.018 nan 8.370 nan 0.000 0.460 264 M N -0.074 119.449 119.600 -0.128 0.000 2.202 264 M HA -0.118 4.362 4.480 0.000 0.000 0.262 264 M C 1.730 177.917 176.300 -0.187 0.000 1.063 264 M CA 1.228 56.407 55.300 -0.203 0.000 1.097 264 M CB -0.287 32.100 32.600 -0.355 0.000 1.382 264 M HN 0.175 nan 8.290 nan 0.000 0.413 265 C N -0.636 118.505 119.300 -0.264 0.000 2.435 265 C HA 0.032 4.492 4.460 0.000 0.000 0.279 265 C C 2.829 177.768 174.990 -0.085 0.000 1.321 265 C CA 0.695 59.428 59.018 -0.474 0.000 1.752 265 C CB -1.823 25.369 27.740 -0.913 0.000 1.959 265 C HN 0.686 nan 8.230 nan 0.000 0.500 266 A N 0.744 123.519 122.820 -0.076 0.000 1.898 266 A HA 0.127 4.447 4.320 0.000 0.000 0.216 266 A C 2.385 179.920 177.584 -0.081 0.000 1.181 266 A CA 1.868 53.868 52.037 -0.062 0.000 0.620 266 A CB -0.892 18.068 19.000 -0.067 0.000 0.819 266 A HN 0.528 nan 8.150 nan 0.000 0.442 267 A N -0.294 122.491 122.820 -0.058 0.000 1.883 267 A HA -0.094 4.227 4.320 0.000 0.000 0.217 267 A C 2.222 179.773 177.584 -0.055 0.000 1.186 267 A CA 1.540 53.559 52.037 -0.029 0.000 0.624 267 A CB -0.645 18.376 19.000 0.034 0.000 0.822 267 A HN 0.504 nan 8.150 nan 0.000 0.444 268 L N -0.438 120.757 121.223 -0.046 0.000 2.017 268 L HA -0.221 4.119 4.340 0.000 0.000 0.208 268 L C 2.677 179.493 176.870 -0.090 0.000 1.073 268 L CA 2.341 57.149 54.840 -0.053 0.000 0.745 268 L CB -0.424 41.682 42.059 0.078 0.000 0.894 268 L HN 0.602 nan 8.230 nan 0.000 0.432 269 K N 0.289 120.694 120.400 0.009 0.000 2.034 269 K HA -0.324 3.996 4.320 0.000 0.000 0.214 269 K C 1.942 178.426 176.600 -0.192 0.000 1.051 269 K CA 2.393 58.617 56.287 -0.105 0.000 0.931 269 K CB -0.233 32.258 32.500 -0.015 0.000 0.715 269 K HN 0.406 nan 8.250 nan 0.000 0.446 270 E N 0.628 120.725 120.200 -0.171 0.000 2.051 270 E HA -0.190 4.160 4.350 0.000 0.000 0.192 270 E C 2.211 178.736 176.600 -0.125 0.000 0.991 270 E CA 1.241 57.548 56.400 -0.155 0.000 0.799 270 E CB -0.161 29.460 29.700 -0.132 0.000 0.748 270 E HN 0.393 nan 8.360 nan 0.000 0.449 271 L N 0.533 121.683 121.223 -0.121 0.000 2.081 271 L HA -0.230 4.110 4.340 0.000 0.000 0.212 271 L C 2.543 179.291 176.870 -0.203 0.000 1.080 271 L CA 1.010 55.783 54.840 -0.113 0.000 0.754 271 L CB -0.352 41.618 42.059 -0.149 0.000 0.893 271 L HN 0.332 nan 8.230 nan 0.000 0.433 272 L N -1.183 119.823 121.223 -0.361 0.000 2.095 272 L HA -0.173 4.167 4.340 0.000 0.000 0.204 272 L C 2.497 178.933 176.870 -0.723 0.000 1.080 272 L CA 1.021 55.465 54.840 -0.660 0.000 0.759 272 L CB -0.399 41.080 42.059 -0.966 0.000 0.914 272 L HN 0.298 nan 8.230 nan 0.000 0.439 273 Q N -0.130 119.394 119.800 -0.460 0.000 2.369 273 Q HA -0.069 4.272 4.340 0.000 0.000 0.206 273 Q C 0.849 176.798 176.000 -0.086 0.000 0.963 273 Q CA 0.754 56.430 55.803 -0.212 0.000 0.894 273 Q CB 0.139 28.814 28.738 -0.105 0.000 0.965 273 Q HN 0.521 nan 8.270 nan 0.000 0.475 274 N N -1.038 117.610 118.700 -0.087 0.000 2.145 274 N HA 0.145 4.885 4.740 0.000 0.000 0.219 274 N C 0.277 175.793 175.510 0.011 0.000 1.266 274 N CA 0.860 53.905 53.050 -0.008 0.000 0.902 274 N CB 1.613 40.118 38.487 0.030 0.000 1.078 274 N HN 0.183 nan 8.380 nan 0.000 0.513 275 G N 1.453 110.241 108.800 -0.020 0.000 2.855 275 G HA2 -0.273 3.687 3.960 0.000 0.000 0.352 275 G HA3 -0.273 3.687 3.960 0.000 0.000 0.352 275 G C 0.371 175.328 174.900 0.094 0.000 1.415 275 G CA -0.072 45.041 45.100 0.022 0.000 0.871 275 G HN 0.139 nan 8.290 nan 0.000 0.543 276 M N 0.532 120.207 119.600 0.125 0.000 2.495 276 M HA 0.177 4.657 4.480 0.000 0.000 0.237 276 M C 1.228 177.600 176.300 0.119 0.000 1.131 276 M CA 0.501 55.945 55.300 0.239 0.000 1.032 276 M CB -0.353 32.403 32.600 0.261 0.000 1.513 276 M HN 0.673 nan 8.290 nan 0.000 0.488 277 N N 1.360 120.094 118.700 0.056 0.000 2.727 277 N HA -0.221 4.520 4.740 0.000 0.000 0.249 277 N C 0.870 176.352 175.510 -0.046 0.000 1.048 277 N CA 0.080 53.126 53.050 -0.006 0.000 0.714 277 N CB -0.879 37.589 38.487 -0.032 0.000 0.959 277 N HN 0.752 nan 8.380 nan 0.000 0.544 278 G N -0.432 108.359 108.800 -0.015 0.000 2.377 278 G HA2 -0.410 3.550 3.960 0.000 0.000 0.250 278 G HA3 -0.410 3.550 3.960 0.000 0.000 0.250 278 G C 0.428 175.296 174.900 -0.053 0.000 1.039 278 G CA 0.830 45.913 45.100 -0.028 0.000 0.625 278 G HN 0.496 nan 8.290 nan 0.000 0.526 279 R N 1.254 121.670 120.500 -0.140 0.000 2.924 279 R HA 0.395 4.735 4.340 0.000 0.000 0.272 279 R C 0.821 177.129 176.300 0.012 0.000 1.012 279 R CA 1.334 57.282 56.100 -0.253 0.000 1.171 279 R CB -0.067 29.726 30.300 -0.844 0.000 1.086 279 R HN 0.600 nan 8.270 nan 0.000 0.489 280 T N -1.937 112.669 114.554 0.086 0.000 2.916 280 T HA 0.662 5.012 4.350 0.000 0.000 0.292 280 T C 0.025 174.984 174.700 0.431 0.000 1.055 280 T CA -0.866 61.376 62.100 0.236 0.000 1.009 280 T CB 1.385 70.335 68.868 0.136 0.000 1.118 280 T HN 0.388 nan 8.240 nan 0.000 0.497 281 I N 2.455 123.215 120.570 0.316 0.000 2.439 281 I HA 0.324 4.494 4.170 0.000 0.000 0.285 281 I C 0.248 176.361 176.117 -0.006 0.000 1.021 281 I CA -1.026 60.355 61.300 0.135 0.000 1.091 281 I CB 1.528 39.466 38.000 -0.103 0.000 1.242 281 I HN 0.767 nan 8.210 nan 0.000 0.439 282 L N 6.481 127.640 121.223 -0.107 0.000 3.839 282 L HA -0.357 3.983 4.340 0.000 0.000 0.416 282 L C 1.227 178.169 176.870 0.118 0.000 1.195 282 L CA 0.807 55.582 54.840 -0.108 0.000 0.946 282 L CB -1.617 40.184 42.059 -0.429 0.000 1.891 282 L HN 1.153 nan 8.230 nan 0.000 0.963 283 G N -1.516 107.363 108.800 0.131 0.000 2.812 283 G HA2 -0.371 3.589 3.960 0.000 0.000 0.219 283 G HA3 -0.371 3.589 3.960 0.000 0.000 0.219 283 G C 0.312 175.308 174.900 0.160 0.000 1.275 283 G CA 0.478 45.660 45.100 0.136 0.000 0.769 283 G HN 0.719 nan 8.290 nan 0.000 0.527 284 S N 1.181 117.021 115.700 0.233 0.000 2.566 284 S HA 0.415 4.885 4.470 0.000 0.000 0.280 284 S C 1.782 176.486 174.600 0.173 0.000 1.343 284 S CA 1.489 59.801 58.200 0.187 0.000 1.036 284 S CB 0.921 64.230 63.200 0.182 0.000 0.866 284 S HN 1.539 nan 8.310 nan 0.000 0.526 285 T N 1.851 116.466 114.554 0.102 0.000 3.086 285 T HA 0.349 4.699 4.350 0.000 0.000 0.250 285 T C 0.152 174.899 174.700 0.078 0.000 1.074 285 T CA -0.243 61.913 62.100 0.093 0.000 0.988 285 T CB -0.210 68.691 68.868 0.055 0.000 0.988 285 T HN 0.405 nan 8.240 nan 0.000 0.530 286 I N 0.799 121.399 120.570 0.050 0.000 2.934 286 I HA 0.526 4.697 4.170 0.000 0.000 0.306 286 I C -1.190 174.876 176.117 -0.085 0.000 1.110 286 I CA -2.192 59.105 61.300 -0.005 0.000 1.019 286 I CB 2.146 40.118 38.000 -0.047 0.000 1.227 286 I HN 0.108 nan 8.210 nan 0.000 0.434 287 L N 4.529 125.691 121.223 -0.102 0.000 2.397 287 L HA 0.384 4.725 4.340 0.000 0.000 0.271 287 L C 0.237 176.773 176.870 -0.556 0.000 1.148 287 L CA -0.413 54.282 54.840 -0.242 0.000 0.825 287 L CB 0.342 42.401 42.059 -0.000 0.000 1.117 287 L HN 0.486 nan 8.230 nan 0.000 0.456 288 E N 2.436 121.947 120.200 -1.148 0.000 2.216 288 E HA 0.099 4.450 4.350 0.000 0.000 0.279 288 E C -0.662 175.635 176.600 -0.504 0.000 0.997 288 E CA -0.223 55.600 56.400 -0.960 0.000 0.817 288 E CB 1.731 30.524 29.700 -1.511 0.000 1.096 288 E HN 0.622 nan 8.360 nan 0.000 0.393 289 D N 2.079 122.297 120.400 -0.303 0.000 2.535 289 D HA 0.028 4.668 4.640 0.000 0.000 0.229 289 D C -0.157 176.082 176.300 -0.101 0.000 1.238 289 D CA -0.031 53.873 54.000 -0.161 0.000 0.824 289 D CB 0.176 40.864 40.800 -0.187 0.000 1.045 289 D HN 0.293 nan 8.370 nan 0.000 0.500 290 E N 0.266 120.415 120.200 -0.085 0.000 2.939 290 E HA 0.181 4.532 4.350 0.000 0.000 0.215 290 E C -1.133 175.521 176.600 0.089 0.000 1.025 290 E CA -0.390 55.984 56.400 -0.044 0.000 1.259 290 E CB 0.466 30.109 29.700 -0.096 0.000 1.228 290 E HN 0.105 nan 8.360 nan 0.000 0.443 291 F N 1.625 121.550 119.950 -0.041 0.000 2.659 291 F HA 0.140 4.667 4.527 0.000 0.000 0.342 291 F C 0.355 176.203 175.800 0.081 0.000 1.168 291 F CA -0.690 57.344 58.000 0.056 0.000 1.003 291 F CB 1.151 40.254 39.000 0.173 0.000 1.267 291 F HN -0.135 nan 8.300 nan 0.000 0.463 292 T N 2.696 117.175 114.554 -0.125 0.000 2.824 292 T HA 0.411 4.761 4.350 0.000 0.000 0.277 292 T C -2.118 172.583 174.700 0.001 0.000 0.975 292 T CA -1.732 60.358 62.100 -0.017 0.000 0.966 292 T CB 1.644 70.513 68.868 0.002 0.000 1.054 292 T HN 0.286 nan 8.240 nan 0.000 0.533 293 P HA -0.027 nan 4.420 nan 0.000 0.215 293 P C 1.219 178.548 177.300 0.047 0.000 1.157 293 P CA 0.754 63.898 63.100 0.072 0.000 0.868 293 P CB -0.139 31.605 31.700 0.073 0.000 0.788 294 F N 0.710 120.637 119.950 -0.038 0.000 2.186 294 F HA -0.156 4.371 4.527 0.000 0.000 0.299 294 F C 1.650 177.404 175.800 -0.078 0.000 1.090 294 F CA 1.518 59.498 58.000 -0.033 0.000 1.307 294 F CB -0.681 38.314 39.000 -0.009 0.000 1.019 294 F HN -0.166 nan 8.300 nan 0.000 0.489 295 D N 0.020 120.251 120.400 -0.282 0.000 2.149 295 D HA -0.161 4.479 4.640 0.000 0.000 0.198 295 D C 2.508 178.530 176.300 -0.464 0.000 0.990 295 D CA 1.549 55.222 54.000 -0.545 0.000 0.839 295 D CB -0.442 39.768 40.800 -0.983 0.000 0.948 295 D HN 0.250 nan 8.370 nan 0.000 0.460 296 V N 0.498 120.283 119.914 -0.215 0.000 2.515 296 V HA -0.159 3.961 4.120 0.000 0.000 0.250 296 V C 2.566 178.658 176.094 -0.004 0.000 1.058 296 V CA 0.809 63.201 62.300 0.153 0.000 1.064 296 V CB -0.172 31.797 31.823 0.243 0.000 0.675 296 V HN 0.051 nan 8.190 nan 0.000 0.461 297 V N -0.072 119.731 119.914 -0.184 0.000 2.283 297 V HA -0.198 3.922 4.120 0.000 0.000 0.243 297 V C 2.536 178.460 176.094 -0.283 0.000 1.039 297 V CA 2.262 64.435 62.300 -0.212 0.000 1.016 297 V CB -0.648 31.032 31.823 -0.238 0.000 0.650 297 V HN 0.489 nan 8.190 nan 0.000 0.449 298 R N -0.088 120.078 120.500 -0.556 0.000 2.082 298 R HA -0.231 4.109 4.340 0.000 0.000 0.234 298 R C 2.399 178.587 176.300 -0.186 0.000 1.136 298 R CA 2.268 58.112 56.100 -0.427 0.000 0.935 298 R CB -0.300 29.674 30.300 -0.543 0.000 0.842 298 R HN 0.569 nan 8.270 nan 0.000 0.430 299 Q N -0.673 119.047 119.800 -0.134 0.000 2.079 299 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 299 Q C 2.060 178.093 176.000 0.055 0.000 0.974 299 Q CA 1.402 57.194 55.803 -0.018 0.000 0.840 299 Q CB 0.084 28.858 28.738 0.061 0.000 0.898 299 Q HN 0.450 nan 8.270 nan 0.000 0.430 300 C N 0.829 120.196 119.300 0.113 0.000 2.536 300 C HA 0.120 4.580 4.460 0.000 0.000 0.285 300 C C 0.645 175.663 174.990 0.047 0.000 1.371 300 C CA -0.056 59.038 59.018 0.128 0.000 1.675 300 C CB -0.905 26.927 27.740 0.155 0.000 1.689 300 C HN 0.141 nan 8.230 nan 0.000 0.589 301 S N -0.108 115.596 115.700 0.006 0.000 2.216 301 S HA 0.297 4.767 4.470 0.000 0.000 0.156 301 S C 1.273 175.861 174.600 -0.020 0.000 1.665 301 S CA -0.136 58.058 58.200 -0.010 0.000 1.262 301 S CB 0.877 64.061 63.200 -0.026 0.000 1.207 301 S HN 0.592 nan 8.310 nan 0.000 0.427 302 G N 1.368 110.163 108.800 -0.010 0.000 2.657 302 G HA2 -0.172 3.789 3.960 0.000 0.000 0.224 302 G HA3 -0.172 3.789 3.960 0.000 0.000 0.224 302 G C 0.719 175.605 174.900 -0.025 0.000 1.086 302 G CA 1.073 46.163 45.100 -0.017 0.000 0.730 302 G HN 0.516 nan 8.290 nan 0.000 0.602 303 V N 0.000 119.901 119.914 -0.022 0.000 2.409 303 V HA 0.000 4.120 4.120 0.000 0.000 0.244 303 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 303 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 303 V HN 0.000 nan 8.190 nan 0.000 0.556