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 1vi5_1_C DATA FIRST_RESID 6 DATA SEQUENCE YEYLVPPDDY LAAGVHIGTQ IKTGDXKKFI FKVRQDGLYV LDIRKLDERI DATA SEQUENCE RVAAKFLSRY EPSKILLVAA RQYAHKPVQX FSKVVGSDYI VGRFIPGTLT DATA SEQUENCE NPXLSEYREP EVVFVNDPAI DKQAVSEATA VGIPVVALCD SNNSSADVDL DATA SEQUENCE VIPTNNKGRR ALAIVYWLLA REIAKIRGQD FTYSIEDFEA ELE 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.681 175.900 -0.366 0.000 1.272 6 Y CA 0.000 57.933 58.100 -0.278 0.000 1.940 6 Y CB 0.000 38.199 38.460 -0.435 0.000 1.050 7 E N 5.345 125.266 120.200 -0.465 0.000 2.073 7 E HA 0.292 4.642 4.350 -0.000 0.000 0.269 7 E C -1.336 175.265 176.600 0.002 0.000 0.917 7 E CA -0.564 55.737 56.400 -0.164 0.000 0.757 7 E CB 0.971 30.572 29.700 -0.165 0.000 1.111 7 E HN 0.408 nan 8.360 nan 0.000 0.410 8 Y N 1.304 121.808 120.300 0.341 0.000 2.289 8 Y HA 0.077 4.627 4.550 -0.000 0.000 0.332 8 Y C 1.473 177.505 175.900 0.220 0.000 1.324 8 Y CA -0.425 57.894 58.100 0.366 0.000 1.478 8 Y CB 0.590 39.260 38.460 0.350 0.000 1.378 8 Y HN 0.461 nan 8.280 nan 0.000 0.558 9 L N 0.656 122.127 121.223 0.413 0.000 2.270 9 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 9 L C -0.136 176.803 176.870 0.115 0.000 1.104 9 L CA 0.286 55.248 54.840 0.203 0.000 0.804 9 L CB -0.063 42.101 42.059 0.175 0.000 0.937 9 L HN 0.511 nan 8.230 nan 0.000 0.450 10 V N -6.210 113.749 119.914 0.075 0.000 3.147 10 V HA 0.533 4.652 4.120 -0.000 0.000 0.306 10 V C -2.813 173.244 176.094 -0.061 0.000 1.209 10 V CA -2.511 59.767 62.300 -0.037 0.000 1.023 10 V CB 1.198 32.922 31.823 -0.165 0.000 1.059 10 V HN -0.224 nan 8.190 nan 0.000 0.435 11 P HA 0.201 nan 4.420 nan 0.000 0.262 11 P C -2.231 174.977 177.300 -0.154 0.000 1.182 11 P CA -0.475 62.590 63.100 -0.058 0.000 0.761 11 P CB 0.131 31.805 31.700 -0.043 0.000 0.795 12 P HA -0.231 nan 4.420 nan 0.000 0.217 12 P C 0.891 178.106 177.300 -0.141 0.000 1.151 12 P CA 1.518 64.427 63.100 -0.317 0.000 0.849 12 P CB -0.066 31.368 31.700 -0.444 0.000 0.787 13 D N -0.516 119.817 120.400 -0.112 0.000 2.123 13 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 13 D C 1.384 177.652 176.300 -0.053 0.000 0.992 13 D CA 1.229 55.186 54.000 -0.072 0.000 0.833 13 D CB -0.690 40.075 40.800 -0.057 0.000 0.954 13 D HN 0.206 nan 8.370 nan 0.000 0.455 14 D N 0.150 120.495 120.400 -0.091 0.000 2.104 14 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 14 D C 2.047 178.311 176.300 -0.059 0.000 0.994 14 D CA 0.872 54.802 54.000 -0.116 0.000 0.830 14 D CB -0.596 40.087 40.800 -0.195 0.000 0.959 14 D HN 0.282 nan 8.370 nan 0.000 0.452 15 Y N 0.799 121.060 120.300 -0.064 0.000 2.114 15 Y HA -0.101 4.448 4.550 -0.000 0.000 0.284 15 Y C 2.503 178.420 175.900 0.029 0.000 1.143 15 Y CA 0.698 58.778 58.100 -0.034 0.000 1.135 15 Y CB -0.805 37.592 38.460 -0.105 0.000 0.980 15 Y HN -0.043 nan 8.280 nan 0.000 0.499 16 L N -0.974 120.348 121.223 0.166 0.000 2.079 16 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 16 L C 2.609 179.600 176.870 0.202 0.000 1.081 16 L CA 1.255 56.202 54.840 0.177 0.000 0.752 16 L CB -0.920 41.105 42.059 -0.057 0.000 0.896 16 L HN 0.186 nan 8.230 nan 0.000 0.433 17 A N -0.136 122.733 122.820 0.082 0.000 1.969 17 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 17 A C 2.446 180.046 177.584 0.027 0.000 1.169 17 A CA 1.539 53.598 52.037 0.037 0.000 0.635 17 A CB -0.548 18.447 19.000 -0.009 0.000 0.810 17 A HN 0.393 nan 8.150 nan 0.000 0.445 18 A N -1.774 121.073 122.820 0.045 0.000 2.123 18 A HA 0.394 4.713 4.320 -0.000 0.000 0.214 18 A C 1.834 179.429 177.584 0.019 0.000 1.152 18 A CA 1.278 53.331 52.037 0.026 0.000 0.728 18 A CB -0.816 18.213 19.000 0.048 0.000 0.814 18 A HN 1.883 nan 8.150 nan 0.000 0.464 19 G N -0.775 108.042 108.800 0.028 0.000 2.160 19 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 19 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 19 G C 0.997 175.827 174.900 -0.117 0.000 1.022 19 G CA 0.835 45.855 45.100 -0.133 0.000 0.741 19 G HN 1.517 nan 8.290 nan 0.000 0.508 20 V N -1.991 117.953 119.914 0.050 0.000 2.759 20 V HA -0.052 4.068 4.120 -0.000 0.000 0.256 20 V C 2.203 178.313 176.094 0.026 0.000 1.080 20 V CA 2.601 64.932 62.300 0.052 0.000 1.101 20 V CB -0.928 30.959 31.823 0.107 0.000 0.698 20 V HN 0.888 nan 8.190 nan 0.000 0.477 21 H N -0.328 118.730 119.070 -0.020 0.000 2.548 21 H HA 0.342 4.898 4.556 -0.000 0.000 0.268 21 H C 0.836 176.173 175.328 0.016 0.000 0.975 21 H CA 0.071 56.107 56.048 -0.021 0.000 1.195 21 H CB -0.379 29.354 29.762 -0.049 0.000 1.397 21 H HN 0.395 nan 8.280 nan 0.000 0.572 22 I N 3.471 123.846 120.570 -0.326 0.000 2.372 22 I HA 0.164 4.334 4.170 -0.000 0.000 0.298 22 I C 1.196 177.293 176.117 -0.032 0.000 1.137 22 I CA 0.114 61.303 61.300 -0.185 0.000 1.314 22 I CB -0.366 37.495 38.000 -0.231 0.000 1.444 22 I HN 0.438 nan 8.210 nan 0.000 0.541 23 G N 5.407 114.239 108.800 0.053 0.000 2.489 23 G HA2 0.434 4.394 3.960 -0.000 0.000 0.271 23 G HA3 0.434 4.394 3.960 -0.000 0.000 0.271 23 G C 0.493 175.449 174.900 0.094 0.000 1.427 23 G CA 0.152 45.311 45.100 0.098 0.000 1.057 23 G HN 0.589 nan 8.290 nan 0.000 0.532 24 T N -3.746 110.890 114.554 0.137 0.000 2.849 24 T HA 0.353 4.703 4.350 -0.000 0.000 0.272 24 T C 0.833 175.616 174.700 0.139 0.000 1.046 24 T CA -0.301 61.862 62.100 0.105 0.000 0.983 24 T CB 1.096 70.019 68.868 0.090 0.000 1.721 24 T HN 0.351 nan 8.240 nan 0.000 0.594 25 Q N -0.358 119.497 119.800 0.092 0.000 2.201 25 Q HA 0.444 4.784 4.340 -0.000 0.000 0.217 25 Q C -0.786 175.341 176.000 0.212 0.000 0.860 25 Q CA -0.122 55.699 55.803 0.029 0.000 0.984 25 Q CB -0.171 28.553 28.738 -0.024 0.000 1.095 25 Q HN 0.533 nan 8.270 nan 0.000 0.477 26 I N 1.648 122.422 120.570 0.340 0.000 2.569 26 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 26 I C -0.890 175.323 176.117 0.160 0.000 1.088 26 I CA -0.903 60.566 61.300 0.281 0.000 1.047 26 I CB 2.084 40.162 38.000 0.130 0.000 1.237 26 I HN -0.016 nan 8.210 nan 0.000 0.421 27 K N 3.271 123.642 120.400 -0.049 0.000 2.340 27 K HA 0.835 5.154 4.320 -0.000 0.000 0.244 27 K C -0.719 175.800 176.600 -0.135 0.000 0.973 27 K CA -0.616 55.496 56.287 -0.292 0.000 0.828 27 K CB 2.261 34.265 32.500 -0.827 0.000 1.226 27 K HN 0.572 nan 8.250 nan 0.000 0.437 28 T N -2.555 111.934 114.554 -0.108 0.000 2.942 28 T HA 0.378 4.728 4.350 -0.000 0.000 0.289 28 T C 1.153 175.816 174.700 -0.062 0.000 1.044 28 T CA -0.527 61.540 62.100 -0.055 0.000 1.023 28 T CB 1.504 70.361 68.868 -0.019 0.000 1.123 28 T HN 0.656 nan 8.240 nan 0.000 0.512 29 G N 0.397 109.172 108.800 -0.042 0.000 2.418 29 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 29 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 29 G C 0.435 175.310 174.900 -0.041 0.000 1.158 29 G CA 0.439 45.512 45.100 -0.045 0.000 0.771 29 G HN 0.765 nan 8.290 nan 0.000 0.545 33 K N 0.847 121.083 120.400 -0.274 0.000 2.519 33 K HA 0.006 4.325 4.320 -0.000 0.000 0.196 33 K C 0.934 177.199 176.600 -0.558 0.000 1.041 33 K CA 1.590 57.605 56.287 -0.454 0.000 0.954 33 K CB -0.187 31.935 32.500 -0.630 0.000 0.774 33 K HN 0.091 nan 8.250 nan 0.000 0.480 34 F N 0.772 120.704 119.950 -0.029 0.000 2.727 34 F HA 0.351 4.878 4.527 -0.000 0.000 0.302 34 F C 0.640 176.455 175.800 0.024 0.000 1.107 34 F CA -0.928 57.068 58.000 -0.007 0.000 1.277 34 F CB 0.487 39.477 39.000 -0.016 0.000 1.079 34 F HN -0.171 nan 8.300 nan 0.000 0.594 35 I N 1.333 121.989 120.570 0.144 0.000 2.436 35 I HA -0.082 4.087 4.170 -0.000 0.000 0.289 35 I C 1.022 177.225 176.117 0.144 0.000 1.083 35 I CA -0.121 61.260 61.300 0.136 0.000 1.372 35 I CB 0.559 38.574 38.000 0.024 0.000 1.408 35 I HN 0.123 nan 8.210 nan 0.000 0.516 36 F N 8.335 128.331 119.950 0.076 0.000 2.163 36 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 36 F C 1.103 176.942 175.800 0.066 0.000 1.094 36 F CA 1.118 59.151 58.000 0.056 0.000 1.290 36 F CB 0.182 39.210 39.000 0.046 0.000 1.017 36 F HN 0.481 nan 8.300 nan 0.000 0.483 37 K N -1.938 118.667 120.400 0.342 0.000 2.644 37 K HA 0.536 4.856 4.320 -0.000 0.000 0.284 37 K C -1.950 174.810 176.600 0.267 0.000 1.023 37 K CA -0.942 55.488 56.287 0.238 0.000 0.809 37 K CB 1.625 34.316 32.500 0.318 0.000 1.504 37 K HN -0.306 nan 8.250 nan 0.000 0.365 38 V N 1.972 121.991 119.914 0.174 0.000 2.409 38 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 38 V C -0.248 175.862 176.094 0.027 0.000 1.017 38 V CA -0.861 61.479 62.300 0.066 0.000 0.841 38 V CB 0.871 32.686 31.823 -0.014 0.000 1.003 38 V HN 0.764 nan 8.190 nan 0.000 0.426 39 R N 4.015 124.527 120.500 0.019 0.000 2.615 39 R HA 0.286 4.626 4.340 -0.000 0.000 0.270 39 R C 1.360 177.647 176.300 -0.021 0.000 1.081 39 R CA -0.527 55.585 56.100 0.019 0.000 1.154 39 R CB 0.697 31.020 30.300 0.038 0.000 1.063 39 R HN 0.592 nan 8.270 nan 0.000 0.519 40 Q N 1.818 121.614 119.800 -0.007 0.000 2.197 40 Q HA -0.258 4.081 4.340 -0.000 0.000 0.211 40 Q C 0.745 176.727 176.000 -0.030 0.000 0.993 40 Q CA 2.541 58.335 55.803 -0.016 0.000 0.883 40 Q CB -1.087 27.649 28.738 -0.004 0.000 0.916 40 Q HN 0.928 nan 8.270 nan 0.000 0.418 41 D N -0.606 119.776 120.400 -0.030 0.000 2.371 41 D HA 0.139 4.779 4.640 -0.000 0.000 0.234 41 D C 1.152 177.414 176.300 -0.063 0.000 1.049 41 D CA 0.990 54.969 54.000 -0.036 0.000 0.907 41 D CB -0.362 40.423 40.800 -0.025 0.000 0.891 41 D HN 0.528 nan 8.370 nan 0.000 0.531 42 G N -0.537 108.206 108.800 -0.095 0.000 2.179 42 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 42 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 42 G C 0.082 174.821 174.900 -0.268 0.000 0.977 42 G CA 0.259 45.259 45.100 -0.166 0.000 0.641 42 G HN 0.424 nan 8.290 nan 0.000 0.533 43 L N 0.442 121.556 121.223 -0.182 0.000 2.350 43 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 43 L C 0.672 177.444 176.870 -0.164 0.000 1.099 43 L CA -1.270 53.475 54.840 -0.159 0.000 0.808 43 L CB 0.525 42.554 42.059 -0.050 0.000 1.149 43 L HN 0.076 nan 8.230 nan 0.000 0.442 44 Y N 1.738 122.065 120.300 0.045 0.000 2.346 44 Y HA 0.244 4.794 4.550 -0.000 0.000 0.330 44 Y C 0.331 176.281 175.900 0.082 0.000 1.178 44 Y CA -0.258 57.881 58.100 0.065 0.000 1.331 44 Y CB 1.016 39.512 38.460 0.059 0.000 1.253 44 Y HN 0.150 nan 8.280 nan 0.000 0.529 45 V N 5.408 125.500 119.914 0.297 0.000 2.398 45 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 45 V C -0.106 176.140 176.094 0.254 0.000 1.026 45 V CA -1.025 61.427 62.300 0.252 0.000 0.868 45 V CB 1.250 33.223 31.823 0.249 0.000 0.982 45 V HN 0.544 nan 8.190 nan 0.000 0.443 46 L N 3.219 124.562 121.223 0.201 0.000 2.375 46 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 46 L C 0.394 177.348 176.870 0.140 0.000 1.107 46 L CA -0.504 54.437 54.840 0.168 0.000 0.806 46 L CB 0.797 42.915 42.059 0.098 0.000 1.146 46 L HN 0.546 nan 8.230 nan 0.000 0.447 47 D N 2.703 123.203 120.400 0.167 0.000 2.383 47 D HA 0.084 4.724 4.640 -0.000 0.000 0.245 47 D C 1.170 177.456 176.300 -0.024 0.000 1.263 47 D CA 0.156 54.227 54.000 0.118 0.000 0.936 47 D CB 0.677 41.606 40.800 0.216 0.000 1.053 47 D HN 0.395 nan 8.370 nan 0.000 0.507 48 I N 3.194 123.690 120.570 -0.124 0.000 2.623 48 I HA -0.305 3.865 4.170 -0.000 0.000 0.261 48 I C 2.198 178.177 176.117 -0.231 0.000 1.204 48 I CA 0.811 61.951 61.300 -0.266 0.000 1.444 48 I CB 0.038 37.825 38.000 -0.355 0.000 1.094 48 I HN 0.318 nan 8.210 nan 0.000 0.451 49 R N 0.774 121.163 120.500 -0.185 0.000 2.062 49 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 49 R C 2.259 178.313 176.300 -0.409 0.000 1.128 49 R CA 1.091 56.867 56.100 -0.541 0.000 0.960 49 R CB -0.210 29.755 30.300 -0.558 0.000 0.855 49 R HN 0.288 nan 8.270 nan 0.000 0.432 50 K N 0.625 120.947 120.400 -0.130 0.000 2.097 50 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 50 K C 2.047 178.629 176.600 -0.030 0.000 1.050 50 K CA 0.940 57.238 56.287 0.019 0.000 0.938 50 K CB -0.230 32.395 32.500 0.209 0.000 0.718 50 K HN 0.017 nan 8.250 nan 0.000 0.442 51 L N 1.864 123.020 121.223 -0.110 0.000 2.042 51 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 51 L C 1.689 178.497 176.870 -0.103 0.000 1.076 51 L CA 2.009 56.756 54.840 -0.155 0.000 0.749 51 L CB -0.583 41.333 42.059 -0.239 0.000 0.893 51 L HN 0.128 nan 8.230 nan 0.000 0.432 52 D N -0.938 119.392 120.400 -0.116 0.000 2.117 52 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 52 D C 2.023 178.401 176.300 0.130 0.000 0.987 52 D CA 1.527 55.572 54.000 0.075 0.000 0.829 52 D CB 0.037 40.937 40.800 0.168 0.000 0.961 52 D HN 0.548 nan 8.370 nan 0.000 0.460 53 E N -0.479 119.790 120.200 0.116 0.000 2.038 53 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 53 E C 2.259 178.904 176.600 0.075 0.000 1.000 53 E CA 0.726 57.216 56.400 0.149 0.000 0.803 53 E CB 0.111 29.906 29.700 0.157 0.000 0.750 53 E HN 0.122 nan 8.360 nan 0.000 0.448 54 R N 0.525 121.042 120.500 0.028 0.000 2.081 54 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 54 R C 2.330 178.620 176.300 -0.017 0.000 1.131 54 R CA 0.986 57.074 56.100 -0.019 0.000 0.960 54 R CB -0.791 29.456 30.300 -0.089 0.000 0.856 54 R HN 0.322 nan 8.270 nan 0.000 0.436 55 I N 0.514 121.089 120.570 0.008 0.000 2.208 55 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 55 I C 2.473 178.617 176.117 0.044 0.000 1.097 55 I CA 1.359 62.677 61.300 0.030 0.000 1.363 55 I CB -0.266 37.786 38.000 0.087 0.000 1.051 55 I HN 0.143 nan 8.210 nan 0.000 0.413 56 R N 0.174 120.712 120.500 0.062 0.000 2.080 56 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 56 R C 2.306 178.634 176.300 0.047 0.000 1.137 56 R CA 1.465 57.598 56.100 0.055 0.000 0.943 56 R CB -0.581 29.761 30.300 0.069 0.000 0.846 56 R HN 0.202 nan 8.270 nan 0.000 0.431 57 V N 0.957 120.895 119.914 0.041 0.000 2.358 57 V HA -0.210 3.909 4.120 -0.000 0.000 0.246 57 V C 2.416 178.553 176.094 0.072 0.000 1.047 57 V CA 1.903 64.228 62.300 0.041 0.000 1.035 57 V CB -0.698 31.129 31.823 0.007 0.000 0.658 57 V HN 0.430 nan 8.190 nan 0.000 0.452 58 A N -0.076 122.765 122.820 0.036 0.000 1.972 58 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 58 A C 2.380 180.041 177.584 0.128 0.000 1.169 58 A CA 2.088 54.157 52.037 0.053 0.000 0.635 58 A CB -0.619 18.328 19.000 -0.087 0.000 0.810 58 A HN 0.564 nan 8.150 nan 0.000 0.446 59 A N -0.324 122.553 122.820 0.094 0.000 1.872 59 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 59 A C 2.119 179.760 177.584 0.094 0.000 1.187 59 A CA 1.783 53.877 52.037 0.095 0.000 0.614 59 A CB -0.424 18.601 19.000 0.041 0.000 0.826 59 A HN 0.517 nan 8.150 nan 0.000 0.442 60 K N -1.435 119.019 120.400 0.090 0.000 2.057 60 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 60 K C 1.793 178.469 176.600 0.126 0.000 1.049 60 K CA 1.744 58.080 56.287 0.080 0.000 0.931 60 K CB -0.339 32.203 32.500 0.069 0.000 0.714 60 K HN 0.391 nan 8.250 nan 0.000 0.440 61 F N 1.489 121.455 119.950 0.026 0.000 2.102 61 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 61 F C 1.594 177.484 175.800 0.151 0.000 1.105 61 F CA 1.327 59.358 58.000 0.053 0.000 1.239 61 F CB -0.186 38.847 39.000 0.056 0.000 0.991 61 F HN -0.037 nan 8.300 nan 0.000 0.474 62 L N 0.046 121.311 121.223 0.071 0.000 2.291 62 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 62 L C 2.573 179.502 176.870 0.098 0.000 1.120 62 L CA 1.177 56.062 54.840 0.075 0.000 0.799 62 L CB -0.815 41.364 42.059 0.199 0.000 0.925 62 L HN 0.320 nan 8.230 nan 0.000 0.446 63 S N -0.542 115.184 115.700 0.043 0.000 2.453 63 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 63 S C 1.924 176.504 174.600 -0.034 0.000 1.005 63 S CA 0.331 58.540 58.200 0.016 0.000 0.949 63 S CB -0.270 62.932 63.200 0.002 0.000 0.774 63 S HN 0.394 nan 8.310 nan 0.000 0.510 64 R N -0.376 120.046 120.500 -0.131 0.000 2.316 64 R HA 0.178 4.518 4.340 -0.000 0.000 0.202 64 R C -0.362 175.751 176.300 -0.312 0.000 1.029 64 R CA 0.374 56.328 56.100 -0.244 0.000 1.018 64 R CB -0.084 30.007 30.300 -0.348 0.000 0.888 64 R HN 0.483 nan 8.270 nan 0.000 0.471 65 Y N 0.309 120.530 120.300 -0.132 0.000 2.432 65 Y HA 0.175 4.725 4.550 -0.000 0.000 0.322 65 Y C 0.351 176.223 175.900 -0.047 0.000 1.246 65 Y CA -1.159 56.881 58.100 -0.100 0.000 1.268 65 Y CB 0.785 39.168 38.460 -0.129 0.000 1.276 65 Y HN -0.213 nan 8.280 nan 0.000 0.499 66 E N 3.050 123.350 120.200 0.166 0.000 2.217 66 E HA 0.173 4.523 4.350 -0.000 0.000 0.279 66 E C -1.934 174.725 176.600 0.099 0.000 1.068 66 E CA -1.958 54.498 56.400 0.094 0.000 0.882 66 E CB 0.860 30.603 29.700 0.071 0.000 1.039 66 E HN 0.262 nan 8.360 nan 0.000 0.418 67 P HA -0.306 nan 4.420 nan 0.000 0.220 67 P C 0.993 178.340 177.300 0.078 0.000 1.155 67 P CA 2.007 65.160 63.100 0.088 0.000 0.880 67 P CB 0.070 31.814 31.700 0.073 0.000 0.790 68 S N -1.813 113.921 115.700 0.057 0.000 2.469 68 S HA -0.100 4.370 4.470 -0.000 0.000 0.238 68 S C 1.503 176.116 174.600 0.022 0.000 0.998 68 S CA 0.958 59.182 58.200 0.039 0.000 0.957 68 S CB -0.744 62.472 63.200 0.026 0.000 0.764 68 S HN 0.071 nan 8.310 nan 0.000 0.514 69 K N 0.824 121.237 120.400 0.021 0.000 2.404 69 K HA 0.415 4.735 4.320 -0.000 0.000 0.194 69 K C 0.120 176.669 176.600 -0.084 0.000 1.023 69 K CA -0.034 56.242 56.287 -0.019 0.000 1.094 69 K CB -0.039 32.470 32.500 0.014 0.000 0.841 69 K HN 0.528 nan 8.250 nan 0.000 0.523 70 I N 1.494 122.045 120.570 -0.031 0.000 2.392 70 I HA 0.233 4.402 4.170 -0.000 0.000 0.295 70 I C -0.642 175.508 176.117 0.056 0.000 0.985 70 I CA -1.251 60.033 61.300 -0.026 0.000 1.221 70 I CB 1.419 39.467 38.000 0.080 0.000 1.366 70 I HN -0.209 nan 8.210 nan 0.000 0.467 71 L N 7.398 128.655 121.223 0.056 0.000 2.372 71 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 71 L C -1.289 175.637 176.870 0.094 0.000 0.988 71 L CA -0.348 54.539 54.840 0.079 0.000 0.833 71 L CB 1.385 43.474 42.059 0.051 0.000 1.236 71 L HN 0.383 nan 8.230 nan 0.000 0.410 72 L N 5.391 126.667 121.223 0.088 0.000 2.334 72 L HA 0.657 4.997 4.340 -0.000 0.000 0.277 72 L C -0.525 176.343 176.870 -0.004 0.000 1.075 72 L CA -0.089 54.729 54.840 -0.038 0.000 0.804 72 L CB 1.845 43.806 42.059 -0.164 0.000 1.174 72 L HN 0.402 nan 8.230 nan 0.000 0.438 73 V N 2.708 122.582 119.914 -0.066 0.000 2.577 73 V HA 0.875 4.995 4.120 -0.000 0.000 0.303 73 V C -0.549 175.503 176.094 -0.070 0.000 1.042 73 V CA -0.592 61.691 62.300 -0.028 0.000 0.872 73 V CB 1.623 33.401 31.823 -0.074 0.000 0.998 73 V HN 0.821 nan 8.190 nan 0.000 0.423 74 A N 3.391 126.183 122.820 -0.046 0.000 2.497 74 A HA 0.780 5.099 4.320 -0.000 0.000 0.280 74 A C 0.336 177.932 177.584 0.020 0.000 1.065 74 A CA 0.262 52.285 52.037 -0.023 0.000 0.781 74 A CB 1.601 20.572 19.000 -0.047 0.000 1.289 74 A HN 1.236 nan 8.150 nan 0.000 0.415 75 A N 1.887 124.746 122.820 0.065 0.000 2.132 75 A HA 0.208 4.528 4.320 -0.000 0.000 0.213 75 A C 1.279 178.988 177.584 0.208 0.000 1.154 75 A CA 0.529 52.639 52.037 0.123 0.000 0.753 75 A CB -0.120 18.928 19.000 0.080 0.000 0.826 75 A HN 0.765 nan 8.150 nan 0.000 0.469 76 R N 0.448 121.035 120.500 0.146 0.000 2.370 76 R HA 0.092 4.432 4.340 -0.000 0.000 0.309 76 R C 1.069 177.379 176.300 0.017 0.000 1.059 76 R CA 0.056 56.200 56.100 0.073 0.000 0.981 76 R CB 0.360 30.697 30.300 0.061 0.000 0.972 76 R HN 0.337 nan 8.270 nan 0.000 0.437 77 Q N 3.718 123.378 119.800 -0.233 0.000 2.156 77 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 77 Q C 0.570 176.367 176.000 -0.337 0.000 0.995 77 Q CA 2.119 57.560 55.803 -0.604 0.000 0.877 77 Q CB -0.189 28.259 28.738 -0.483 0.000 0.920 77 Q HN 0.767 nan 8.270 nan 0.000 0.416 78 Y N -1.097 119.113 120.300 -0.150 0.000 2.632 78 Y HA 0.171 4.721 4.550 -0.000 0.000 0.301 78 Y C 1.769 177.655 175.900 -0.023 0.000 1.172 78 Y CA 0.440 58.496 58.100 -0.073 0.000 1.328 78 Y CB -0.636 37.812 38.460 -0.021 0.000 1.016 78 Y HN 0.251 nan 8.280 nan 0.000 0.529 79 A N -1.777 121.133 122.820 0.150 0.000 2.115 79 A HA 0.015 4.334 4.320 -0.000 0.000 0.211 79 A C 1.748 179.332 177.584 -0.001 0.000 1.169 79 A CA 0.145 52.227 52.037 0.075 0.000 0.787 79 A CB -0.606 18.454 19.000 0.099 0.000 0.858 79 A HN 0.523 nan 8.150 nan 0.000 0.474 80 H N -0.071 118.940 119.070 -0.098 0.000 2.265 80 H HA -0.199 4.357 4.556 -0.000 0.000 0.295 80 H C 2.230 177.431 175.328 -0.210 0.000 1.084 80 H CA 1.586 57.552 56.048 -0.136 0.000 1.261 80 H CB 0.105 29.830 29.762 -0.061 0.000 1.360 80 H HN 0.379 nan 8.280 nan 0.000 0.487 81 K N 0.918 121.313 120.400 -0.009 0.000 1.991 81 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 81 K C -0.947 175.516 176.600 -0.229 0.000 1.049 81 K CA 1.551 57.770 56.287 -0.113 0.000 0.932 81 K CB -1.108 31.356 32.500 -0.059 0.000 0.717 81 K HN 0.165 nan 8.250 nan 0.000 0.441 82 P HA -0.142 nan 4.420 nan 0.000 0.215 82 P C 1.310 178.360 177.300 -0.416 0.000 1.153 82 P CA 1.101 64.102 63.100 -0.165 0.000 0.853 82 P CB 0.042 31.717 31.700 -0.042 0.000 0.788 83 V N -0.839 118.687 119.914 -0.646 0.000 2.343 83 V HA -0.219 3.900 4.120 -0.000 0.000 0.247 83 V C 1.542 177.313 176.094 -0.537 0.000 1.051 83 V CA 1.505 63.421 62.300 -0.639 0.000 1.036 83 V CB -1.101 30.363 31.823 -0.599 0.000 0.654 83 V HN 0.245 nan 8.190 nan 0.000 0.451 87 S N 1.453 117.284 115.700 0.218 0.000 2.368 87 S HA -0.124 4.345 4.470 -0.000 0.000 0.224 87 S C 1.846 176.483 174.600 0.061 0.000 1.029 87 S CA 1.466 59.769 58.200 0.172 0.000 0.988 87 S CB -0.308 62.952 63.200 0.100 0.000 0.838 87 S HN 0.410 nan 8.310 nan 0.000 0.462 88 K N 1.187 121.565 120.400 -0.036 0.000 2.032 88 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 88 K C 1.907 178.532 176.600 0.041 0.000 1.048 88 K CA 1.502 57.780 56.287 -0.015 0.000 0.927 88 K CB -0.242 32.191 32.500 -0.112 0.000 0.712 88 K HN 0.187 nan 8.250 nan 0.000 0.441 89 V N 0.586 120.532 119.914 0.053 0.000 2.255 89 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 89 V C 2.318 178.430 176.094 0.029 0.000 1.038 89 V CA 1.504 63.886 62.300 0.136 0.000 1.008 89 V CB -0.095 31.916 31.823 0.312 0.000 0.645 89 V HN 0.158 nan 8.190 nan 0.000 0.449 90 V N 0.280 120.124 119.914 -0.117 0.000 2.667 90 V HA 0.151 4.271 4.120 -0.000 0.000 0.252 90 V C 1.785 177.877 176.094 -0.004 0.000 1.065 90 V CA 1.445 63.656 62.300 -0.149 0.000 1.083 90 V CB -0.853 30.710 31.823 -0.432 0.000 0.692 90 V HN 0.835 nan 8.190 nan 0.000 0.468 91 G N 1.334 110.162 108.800 0.046 0.000 2.149 91 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 91 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 91 G C 0.215 175.186 174.900 0.118 0.000 1.018 91 G CA 0.330 45.478 45.100 0.080 0.000 0.728 91 G HN 0.848 nan 8.290 nan 0.000 0.508 92 S N -0.771 115.039 115.700 0.183 0.000 2.646 92 S HA 0.649 5.119 4.470 -0.000 0.000 0.276 92 S C -0.143 174.606 174.600 0.247 0.000 1.222 92 S CA -0.350 57.991 58.200 0.234 0.000 1.014 92 S CB 2.556 65.989 63.200 0.388 0.000 0.991 92 S HN 0.323 nan 8.310 nan 0.000 0.533 93 D N 0.223 120.727 120.400 0.175 0.000 2.283 93 D HA 0.501 5.140 4.640 -0.000 0.000 0.248 93 D C -0.793 175.621 176.300 0.190 0.000 1.072 93 D CA -0.194 53.867 54.000 0.101 0.000 0.929 93 D CB 0.547 41.354 40.800 0.012 0.000 1.182 93 D HN 0.672 nan 8.370 nan 0.000 0.433 94 Y N -0.575 119.726 120.300 0.001 0.000 2.638 94 Y HA 0.640 5.190 4.550 -0.000 0.000 0.335 94 Y C -1.377 174.503 175.900 -0.034 0.000 1.155 94 Y CA -1.220 56.865 58.100 -0.023 0.000 1.046 94 Y CB 1.078 39.509 38.460 -0.050 0.000 1.303 94 Y HN 0.190 nan 8.280 nan 0.000 0.460 95 I N 3.843 124.489 120.570 0.127 0.000 2.560 95 I HA 0.391 4.561 4.170 -0.000 0.000 0.278 95 I C -0.867 175.283 176.117 0.055 0.000 1.089 95 I CA -0.919 60.407 61.300 0.045 0.000 1.086 95 I CB 1.764 39.815 38.000 0.085 0.000 1.202 95 I HN 0.684 nan 8.210 nan 0.000 0.471 96 V N 2.771 122.681 119.914 -0.007 0.000 2.617 96 V HA 1.066 5.186 4.120 -0.000 0.000 0.298 96 V C 0.610 176.521 176.094 -0.305 0.000 1.048 96 V CA 0.236 62.360 62.300 -0.294 0.000 0.964 96 V CB 0.954 32.427 31.823 -0.583 0.000 1.004 96 V HN 0.982 nan 8.190 nan 0.000 0.466 97 G N 2.842 111.449 108.800 -0.322 0.000 2.548 97 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.208 97 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.208 97 G C -0.309 174.610 174.900 0.033 0.000 1.308 97 G CA -0.058 45.010 45.100 -0.053 0.000 0.924 97 G HN 1.371 nan 8.290 nan 0.000 0.540 98 R N -0.398 120.132 120.500 0.050 0.000 2.401 98 R HA 0.488 4.828 4.340 -0.000 0.000 0.299 98 R C -0.168 176.193 176.300 0.100 0.000 1.064 98 R CA -0.421 55.727 56.100 0.080 0.000 1.000 98 R CB -0.017 30.316 30.300 0.055 0.000 0.973 98 R HN 0.668 nan 8.270 nan 0.000 0.438 99 F N 7.196 127.138 119.950 -0.014 0.000 2.444 99 F HA 0.265 4.791 4.527 -0.000 0.000 0.360 99 F C -0.156 175.641 175.800 -0.005 0.000 1.106 99 F CA -0.856 57.135 58.000 -0.015 0.000 1.170 99 F CB 0.472 39.467 39.000 -0.009 0.000 1.113 99 F HN 0.373 nan 8.300 nan 0.000 0.521 100 I N 8.609 128.968 120.570 -0.353 0.000 2.587 100 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 100 I C -2.090 173.886 176.117 -0.235 0.000 1.134 100 I CA -2.416 58.745 61.300 -0.231 0.000 1.410 100 I CB -0.129 37.740 38.000 -0.219 0.000 1.392 100 I HN 0.419 nan 8.210 nan 0.000 0.545 101 P HA 0.134 nan 4.420 nan 0.000 0.262 101 P C 0.888 178.200 177.300 0.019 0.000 1.182 101 P CA 0.737 63.888 63.100 0.084 0.000 0.761 101 P CB 0.605 32.355 31.700 0.084 0.000 0.795 102 G N 2.038 110.882 108.800 0.073 0.000 2.195 102 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.224 102 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.224 102 G C 1.275 176.214 174.900 0.065 0.000 0.990 102 G CA 0.414 45.552 45.100 0.064 0.000 0.639 102 G HN 0.440 nan 8.290 nan 0.000 0.514 103 T N 0.623 115.117 114.554 -0.101 0.000 2.760 103 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 103 T C 1.997 176.715 174.700 0.030 0.000 1.047 103 T CA 1.541 63.523 62.100 -0.196 0.000 1.139 103 T CB -0.127 68.239 68.868 -0.837 0.000 0.855 103 T HN 0.420 nan 8.240 nan 0.000 0.471 104 L N 0.556 121.876 121.223 0.162 0.000 2.808 104 L HA 0.224 4.564 4.340 -0.000 0.000 0.246 104 L C 1.798 178.831 176.870 0.271 0.000 1.153 104 L CA 0.474 55.410 54.840 0.159 0.000 0.956 104 L CB 0.261 42.432 42.059 0.187 0.000 1.270 104 L HN 0.328 nan 8.230 nan 0.000 0.528 105 T N -5.677 109.064 114.554 0.311 0.000 3.130 105 T HA 0.137 4.486 4.350 -0.000 0.000 0.288 105 T C 0.400 175.166 174.700 0.110 0.000 0.936 105 T CA -0.290 61.950 62.100 0.234 0.000 0.897 105 T CB 0.124 69.073 68.868 0.135 0.000 1.178 105 T HN -0.015 nan 8.240 nan 0.000 0.543 106 N N 2.723 121.458 118.700 0.058 0.000 2.682 106 N HA 0.461 5.200 4.740 -0.000 0.000 0.252 106 N C -3.097 172.098 175.510 -0.525 0.000 1.081 106 N CA -1.789 51.161 53.050 -0.168 0.000 0.844 106 N CB 1.826 40.276 38.487 -0.061 0.000 1.167 106 N HN 0.082 nan 8.380 nan 0.000 0.523 110 S N 0.120 115.817 115.700 -0.005 0.000 2.453 110 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 110 S C 0.993 175.593 174.600 0.001 0.000 1.005 110 S CA 1.440 59.639 58.200 -0.002 0.000 0.949 110 S CB 0.114 63.302 63.200 -0.020 0.000 0.774 110 S HN 0.679 nan 8.310 nan 0.000 0.510 111 E N -0.019 120.170 120.200 -0.018 0.000 2.479 111 E HA 0.175 4.525 4.350 -0.000 0.000 0.193 111 E C -0.171 176.411 176.600 -0.030 0.000 1.049 111 E CA -0.313 56.051 56.400 -0.060 0.000 0.870 111 E CB -0.163 29.459 29.700 -0.130 0.000 0.944 111 E HN 0.575 nan 8.360 nan 0.000 0.492 112 Y N 2.173 122.418 120.300 -0.093 0.000 2.904 112 Y HA -0.088 4.462 4.550 -0.000 0.000 0.336 112 Y C 0.126 175.993 175.900 -0.054 0.000 1.263 112 Y CA 0.409 58.467 58.100 -0.070 0.000 1.547 112 Y CB 0.276 38.709 38.460 -0.045 0.000 1.272 112 Y HN -0.118 nan 8.280 nan 0.000 0.596 113 R N 3.820 123.873 120.500 -0.745 0.000 2.774 113 R HA 0.352 4.692 4.340 -0.000 0.000 0.272 113 R C -1.111 174.775 176.300 -0.690 0.000 1.000 113 R CA -0.955 54.810 56.100 -0.558 0.000 0.906 113 R CB 1.877 32.024 30.300 -0.256 0.000 1.227 113 R HN 0.651 nan 8.270 nan 0.000 0.468 114 E N 2.092 122.061 120.200 -0.384 0.000 3.898 114 E HA 0.191 4.541 4.350 -0.000 0.000 0.219 114 E C -2.284 174.247 176.600 -0.114 0.000 1.207 114 E CA -1.362 54.892 56.400 -0.244 0.000 1.240 114 E CB 1.263 30.861 29.700 -0.171 0.000 1.239 114 E HN 0.321 nan 8.360 nan 0.000 0.422 115 P HA 0.096 nan 4.420 nan 0.000 0.274 115 P C 0.060 177.325 177.300 -0.058 0.000 1.256 115 P CA -0.059 63.001 63.100 -0.067 0.000 0.795 115 P CB 1.427 33.095 31.700 -0.054 0.000 1.038 116 E N -1.120 119.021 120.200 -0.098 0.000 2.431 116 E HA 0.208 4.558 4.350 -0.000 0.000 0.200 116 E C 0.058 176.547 176.600 -0.184 0.000 0.995 116 E CA -0.065 56.286 56.400 -0.082 0.000 0.915 116 E CB 0.781 30.477 29.700 -0.008 0.000 0.930 116 E HN 0.161 nan 8.360 nan 0.000 0.496 117 V N 0.127 119.873 119.914 -0.279 0.000 3.048 117 V HA 0.414 4.534 4.120 -0.000 0.000 0.303 117 V C -1.787 174.254 176.094 -0.089 0.000 1.214 117 V CA -0.793 61.369 62.300 -0.230 0.000 0.984 117 V CB 2.251 33.742 31.823 -0.554 0.000 1.054 117 V HN -0.235 nan 8.190 nan 0.000 0.430 118 V N 6.137 126.057 119.914 0.011 0.000 2.588 118 V HA 0.582 4.702 4.120 -0.000 0.000 0.304 118 V C -1.121 175.071 176.094 0.164 0.000 1.042 118 V CA -0.526 61.814 62.300 0.066 0.000 0.877 118 V CB 1.739 33.584 31.823 0.037 0.000 0.996 118 V HN 0.769 nan 8.190 nan 0.000 0.425 119 F N 7.186 127.126 119.950 -0.018 0.000 2.430 119 F HA 0.686 5.213 4.527 -0.000 0.000 0.362 119 F C -0.250 175.538 175.800 -0.020 0.000 1.103 119 F CA -1.556 56.432 58.000 -0.019 0.000 1.045 119 F CB 1.298 40.275 39.000 -0.040 0.000 1.276 119 F HN 0.363 nan 8.300 nan 0.000 0.444 120 V N 4.222 124.295 119.914 0.264 0.000 2.716 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.304 120 V C 1.069 177.193 176.094 0.051 0.000 1.053 120 V CA -0.523 61.803 62.300 0.043 0.000 0.984 120 V CB 1.727 33.550 31.823 0.000 0.000 1.021 120 V HN 0.812 nan 8.190 nan 0.000 0.467 121 N N 1.383 120.074 118.700 -0.014 0.000 2.250 121 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 121 N C -0.085 175.462 175.510 0.062 0.000 1.017 121 N CA 1.144 54.223 53.050 0.050 0.000 0.866 121 N CB 0.329 38.862 38.487 0.078 0.000 0.985 121 N HN 0.940 nan 8.380 nan 0.000 0.429 122 D N -0.931 119.491 120.400 0.036 0.000 2.763 122 D HA 0.251 4.891 4.640 -0.000 0.000 0.235 122 D C -2.253 174.052 176.300 0.007 0.000 1.334 122 D CA -1.594 52.422 54.000 0.027 0.000 0.950 122 D CB 2.211 43.028 40.800 0.029 0.000 1.433 122 D HN -0.117 nan 8.370 nan 0.000 0.580 123 P HA -0.097 nan 4.420 nan 0.000 0.217 123 P C 0.850 178.143 177.300 -0.012 0.000 1.148 123 P CA 1.348 64.445 63.100 -0.005 0.000 0.828 123 P CB 0.472 32.173 31.700 0.001 0.000 0.783 124 A N -0.622 122.196 122.820 -0.003 0.000 1.850 124 A HA -0.089 4.231 4.320 -0.000 0.000 0.212 124 A C 2.072 179.652 177.584 -0.005 0.000 1.208 124 A CA 1.056 53.092 52.037 -0.002 0.000 0.609 124 A CB -1.400 17.604 19.000 0.006 0.000 0.860 124 A HN -0.040 nan 8.150 nan 0.000 0.448 125 I N 1.081 121.651 120.570 0.000 0.000 2.208 125 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 125 I C 0.389 176.497 176.117 -0.014 0.000 1.097 125 I CA 1.486 62.787 61.300 0.002 0.000 1.363 125 I CB -1.253 36.755 38.000 0.014 0.000 1.051 125 I HN 0.308 nan 8.210 nan 0.000 0.413 126 D N 1.069 121.447 120.400 -0.038 0.000 2.587 126 D HA 0.025 4.664 4.640 -0.000 0.000 0.233 126 D C 1.705 177.923 176.300 -0.136 0.000 1.213 126 D CA -0.025 53.916 54.000 -0.098 0.000 0.827 126 D CB 0.193 40.927 40.800 -0.111 0.000 1.006 126 D HN 0.527 nan 8.370 nan 0.000 0.490 127 K N 0.170 120.522 120.400 -0.080 0.000 2.103 127 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 127 K C 1.861 178.405 176.600 -0.093 0.000 1.048 127 K CA 0.929 57.176 56.287 -0.068 0.000 0.930 127 K CB 0.046 32.529 32.500 -0.028 0.000 0.716 127 K HN -0.096 nan 8.250 nan 0.000 0.444 128 Q N 1.350 121.090 119.800 -0.100 0.000 2.096 128 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 128 Q C 2.124 177.981 176.000 -0.239 0.000 0.982 128 Q CA 2.183 57.944 55.803 -0.069 0.000 0.850 128 Q CB -0.465 28.314 28.738 0.068 0.000 0.901 128 Q HN 0.473 nan 8.270 nan 0.000 0.422 129 A N -0.800 121.642 122.820 -0.630 0.000 1.898 129 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 129 A C 2.281 179.681 177.584 -0.307 0.000 1.181 129 A CA 1.549 53.077 52.037 -0.848 0.000 0.620 129 A CB -0.803 17.535 19.000 -1.103 0.000 0.819 129 A HN 0.258 nan 8.150 nan 0.000 0.442 130 V N 0.072 119.866 119.914 -0.200 0.000 2.295 130 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 130 V C 2.798 178.863 176.094 -0.047 0.000 1.049 130 V CA 2.314 64.561 62.300 -0.089 0.000 1.024 130 V CB -0.949 30.839 31.823 -0.058 0.000 0.648 130 V HN 0.563 nan 8.190 nan 0.000 0.447 131 S N -0.190 115.484 115.700 -0.043 0.000 2.359 131 S HA -0.280 4.190 4.470 -0.000 0.000 0.222 131 S C 1.917 176.529 174.600 0.019 0.000 1.038 131 S CA 1.965 60.162 58.200 -0.004 0.000 1.051 131 S CB -0.406 62.798 63.200 0.007 0.000 0.944 131 S HN 0.702 nan 8.310 nan 0.000 0.433 132 E N 0.907 121.128 120.200 0.034 0.000 2.204 132 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 132 E C 2.184 178.824 176.600 0.066 0.000 0.990 132 E CA 0.808 57.257 56.400 0.081 0.000 0.821 132 E CB -0.189 29.611 29.700 0.168 0.000 0.750 132 E HN 0.524 nan 8.360 nan 0.000 0.477 133 A N 0.637 123.474 122.820 0.030 0.000 1.898 133 A HA -0.092 4.227 4.320 -0.000 0.000 0.214 133 A C 2.328 179.931 177.584 0.032 0.000 1.183 133 A CA 1.296 53.351 52.037 0.030 0.000 0.622 133 A CB -0.521 18.483 19.000 0.007 0.000 0.824 133 A HN 0.118 nan 8.150 nan 0.000 0.444 134 T N 0.379 114.947 114.554 0.023 0.000 2.788 134 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 134 T C 2.153 176.872 174.700 0.033 0.000 1.044 134 T CA 1.486 63.600 62.100 0.025 0.000 1.139 134 T CB -0.338 68.540 68.868 0.017 0.000 0.867 134 T HN 0.553 nan 8.240 nan 0.000 0.454 135 A N 0.665 123.508 122.820 0.038 0.000 1.969 135 A HA 0.040 4.359 4.320 -0.000 0.000 0.218 135 A C 2.278 179.891 177.584 0.050 0.000 1.169 135 A CA 0.964 53.027 52.037 0.043 0.000 0.635 135 A CB -0.422 18.608 19.000 0.049 0.000 0.810 135 A HN 0.395 nan 8.150 nan 0.000 0.445 136 V N -1.015 118.932 119.914 0.056 0.000 3.649 136 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 136 V C 1.626 177.753 176.094 0.054 0.000 1.281 136 V CA 0.710 63.047 62.300 0.061 0.000 1.143 136 V CB -0.797 31.069 31.823 0.072 0.000 0.892 136 V HN 1.021 nan 8.190 nan 0.000 0.441 137 G N 1.292 110.122 108.800 0.049 0.000 2.160 137 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.244 137 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.244 137 G C -0.039 174.895 174.900 0.057 0.000 1.022 137 G CA 0.138 45.267 45.100 0.049 0.000 0.741 137 G HN 0.510 nan 8.290 nan 0.000 0.508 138 I N 2.153 122.755 120.570 0.053 0.000 2.342 138 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 138 I C -1.389 174.766 176.117 0.062 0.000 1.010 138 I CA -2.434 58.898 61.300 0.054 0.000 1.308 138 I CB 1.352 39.373 38.000 0.036 0.000 1.400 138 I HN -0.060 nan 8.210 nan 0.000 0.488 139 P HA 0.050 nan 4.420 nan 0.000 0.268 139 P C -0.709 176.646 177.300 0.091 0.000 1.205 139 P CA -0.014 63.154 63.100 0.113 0.000 0.771 139 P CB 1.146 32.983 31.700 0.228 0.000 0.858 140 V N 4.131 124.083 119.914 0.062 0.000 2.448 140 V HA 0.238 4.357 4.120 -0.000 0.000 0.295 140 V C 0.321 176.434 176.094 0.032 0.000 1.025 140 V CA -0.668 61.663 62.300 0.051 0.000 0.859 140 V CB 2.074 33.913 31.823 0.027 0.000 0.988 140 V HN 0.279 nan 8.190 nan 0.000 0.431 141 V N 4.070 124.013 119.914 0.049 0.000 2.513 141 V HA 0.934 5.054 4.120 -0.000 0.000 0.299 141 V C 0.187 176.318 176.094 0.061 0.000 1.035 141 V CA -0.292 61.974 62.300 -0.057 0.000 0.889 141 V CB 1.628 33.297 31.823 -0.257 0.000 0.988 141 V HN 1.034 nan 8.190 nan 0.000 0.440 142 A N 4.650 127.477 122.820 0.012 0.000 2.549 142 A HA 0.796 5.116 4.320 -0.000 0.000 0.297 142 A C -1.185 176.440 177.584 0.069 0.000 1.061 142 A CA -0.647 51.470 52.037 0.133 0.000 0.690 142 A CB 1.331 20.372 19.000 0.069 0.000 1.287 142 A HN 0.741 nan 8.150 nan 0.000 0.402 143 L N 0.849 122.158 121.223 0.142 0.000 2.319 143 L HA 0.378 4.718 4.340 -0.000 0.000 0.280 143 L C -0.683 176.182 176.870 -0.008 0.000 1.099 143 L CA -0.253 54.608 54.840 0.036 0.000 0.828 143 L CB 0.721 42.803 42.059 0.038 0.000 1.150 143 L HN 0.681 nan 8.230 nan 0.000 0.442 144 C N 2.326 121.584 119.300 -0.070 0.000 2.364 144 C HA 0.358 4.817 4.460 -0.000 0.000 0.324 144 C C 0.208 175.160 174.990 -0.065 0.000 1.234 144 C CA -0.985 57.995 59.018 -0.063 0.000 1.417 144 C CB 1.355 29.043 27.740 -0.086 0.000 2.101 144 C HN 0.680 nan 8.230 nan 0.000 0.466 145 D N 0.978 121.367 120.400 -0.019 0.000 2.451 145 D HA 0.164 4.804 4.640 -0.000 0.000 0.259 145 D C 1.458 177.766 176.300 0.014 0.000 1.201 145 D CA 0.077 54.078 54.000 0.001 0.000 1.028 145 D CB 1.351 42.164 40.800 0.022 0.000 1.095 145 D HN 0.577 nan 8.370 nan 0.000 0.539 146 S N 0.433 116.155 115.700 0.037 0.000 2.419 146 S HA -0.235 4.234 4.470 -0.000 0.000 0.233 146 S C 1.181 175.787 174.600 0.009 0.000 1.016 146 S CA 1.576 59.791 58.200 0.026 0.000 0.974 146 S CB -0.671 62.566 63.200 0.061 0.000 0.786 146 S HN 0.630 nan 8.310 nan 0.000 0.492 147 N N 0.598 119.318 118.700 0.033 0.000 2.398 147 N HA 0.111 4.851 4.740 -0.000 0.000 0.188 147 N C 0.112 175.633 175.510 0.019 0.000 1.122 147 N CA -0.160 52.908 53.050 0.031 0.000 0.866 147 N CB -0.393 38.122 38.487 0.046 0.000 0.970 147 N HN 0.467 nan 8.380 nan 0.000 0.462 148 N N -0.229 118.480 118.700 0.016 0.000 2.493 148 N HA 0.163 4.903 4.740 -0.000 0.000 0.275 148 N C -1.067 174.452 175.510 0.014 0.000 1.186 148 N CA -0.616 52.442 53.050 0.013 0.000 0.978 148 N CB 1.172 39.664 38.487 0.008 0.000 1.184 148 N HN 0.077 nan 8.380 nan 0.000 0.487 149 S N -0.466 115.241 115.700 0.012 0.000 2.525 149 S HA 0.255 4.725 4.470 -0.000 0.000 0.290 149 S C 0.458 175.067 174.600 0.016 0.000 1.152 149 S CA -0.745 57.463 58.200 0.014 0.000 1.072 149 S CB 0.874 64.079 63.200 0.009 0.000 1.027 149 S HN 0.613 nan 8.310 nan 0.000 0.500 150 S N 3.509 119.223 115.700 0.025 0.000 2.568 150 S HA 0.346 4.815 4.470 -0.000 0.000 0.232 150 S C 1.665 176.275 174.600 0.017 0.000 0.975 150 S CA 0.154 58.369 58.200 0.025 0.000 0.949 150 S CB -0.081 63.151 63.200 0.054 0.000 0.829 150 S HN 0.949 nan 8.310 nan 0.000 0.479 151 A N 2.955 125.782 122.820 0.012 0.000 1.894 151 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 151 A C 1.587 179.175 177.584 0.006 0.000 1.237 151 A CA 2.187 54.228 52.037 0.008 0.000 0.660 151 A CB -0.740 18.264 19.000 0.006 0.000 0.835 151 A HN 0.570 nan 8.150 nan 0.000 0.461 152 D N -0.983 119.420 120.400 0.004 0.000 2.463 152 D HA 0.313 4.953 4.640 -0.000 0.000 0.224 152 D C -0.611 175.691 176.300 0.003 0.000 1.174 152 D CA 0.021 54.023 54.000 0.004 0.000 0.829 152 D CB 0.500 41.302 40.800 0.002 0.000 0.993 152 D HN 0.129 nan 8.370 nan 0.000 0.497 153 V N 1.402 121.317 119.914 0.002 0.000 2.427 153 V HA 0.108 4.228 4.120 -0.000 0.000 0.286 153 V C 1.021 177.107 176.094 -0.013 0.000 1.034 153 V CA -0.421 61.877 62.300 -0.004 0.000 0.893 153 V CB 2.384 34.203 31.823 -0.006 0.000 0.982 153 V HN -0.035 nan 8.190 nan 0.000 0.452 154 D N 2.687 123.071 120.400 -0.027 0.000 2.262 154 D HA 0.088 4.727 4.640 -0.000 0.000 0.212 154 D C 0.199 176.439 176.300 -0.100 0.000 0.964 154 D CA 0.796 54.763 54.000 -0.054 0.000 0.875 154 D CB 0.708 41.478 40.800 -0.049 0.000 0.996 154 D HN 0.273 nan 8.370 nan 0.000 0.497 155 L N 1.814 122.965 121.223 -0.120 0.000 2.377 155 L HA 0.292 4.631 4.340 -0.000 0.000 0.270 155 L C -1.021 175.767 176.870 -0.137 0.000 0.991 155 L CA -0.735 54.008 54.840 -0.161 0.000 0.851 155 L CB 1.621 43.528 42.059 -0.253 0.000 1.218 155 L HN -0.356 nan 8.230 nan 0.000 0.420 156 V N 6.552 126.396 119.914 -0.117 0.000 2.498 156 V HA 0.364 4.483 4.120 -0.000 0.000 0.279 156 V C 0.400 176.327 176.094 -0.279 0.000 1.048 156 V CA -0.118 62.078 62.300 -0.174 0.000 0.967 156 V CB 1.337 33.066 31.823 -0.158 0.000 0.988 156 V HN 0.551 nan 8.190 nan 0.000 0.473 157 I N 7.744 128.155 120.570 -0.266 0.000 2.460 157 I HA 0.291 4.461 4.170 -0.000 0.000 0.277 157 I C -2.224 173.711 176.117 -0.303 0.000 1.057 157 I CA -1.887 59.255 61.300 -0.263 0.000 1.179 157 I CB 1.873 39.765 38.000 -0.179 0.000 1.329 157 I HN 0.437 nan 8.210 nan 0.000 0.478 158 P HA 0.055 nan 4.420 nan 0.000 0.264 158 P C -0.201 176.978 177.300 -0.201 0.000 1.229 158 P CA 0.567 63.410 63.100 -0.429 0.000 0.780 158 P CB 1.070 32.358 31.700 -0.688 0.000 0.808 159 T N 2.143 116.624 114.554 -0.121 0.000 2.770 159 T HA 0.140 4.490 4.350 -0.000 0.000 0.323 159 T C -1.185 173.502 174.700 -0.022 0.000 1.683 159 T CA -0.833 61.232 62.100 -0.058 0.000 1.024 159 T CB 0.898 69.736 68.868 -0.050 0.000 1.557 159 T HN 0.360 nan 8.240 nan 0.000 0.494 160 N N 2.157 120.855 118.700 -0.003 0.000 2.492 160 N HA 0.125 4.865 4.740 -0.000 0.000 0.262 160 N C 0.270 175.796 175.510 0.027 0.000 1.202 160 N CA 0.242 53.298 53.050 0.010 0.000 0.926 160 N CB 0.563 39.047 38.487 -0.005 0.000 1.078 160 N HN 0.745 nan 8.380 nan 0.000 0.454 161 N N 2.352 121.077 118.700 0.041 0.000 2.241 161 N HA 0.103 4.843 4.740 -0.000 0.000 0.238 161 N C -0.236 175.333 175.510 0.098 0.000 1.244 161 N CA -0.116 52.974 53.050 0.066 0.000 0.880 161 N CB 0.318 38.835 38.487 0.049 0.000 1.179 161 N HN 0.541 nan 8.380 nan 0.000 0.513 162 K N -0.452 120.005 120.400 0.095 0.000 2.387 162 K HA 0.240 4.560 4.320 -0.000 0.000 0.197 162 K C 0.954 177.667 176.600 0.188 0.000 1.127 162 K CA 0.173 56.534 56.287 0.123 0.000 0.950 162 K CB 0.530 33.080 32.500 0.084 0.000 1.017 162 K HN 0.114 nan 8.250 nan 0.000 0.519 163 G N 2.090 110.963 108.800 0.121 0.000 2.313 163 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.250 163 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.250 163 G C 0.479 175.392 174.900 0.020 0.000 1.281 163 G CA -0.107 45.041 45.100 0.081 0.000 0.917 163 G HN 0.186 nan 8.290 nan 0.000 0.501 164 R N 2.092 122.482 120.500 -0.184 0.000 2.103 164 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 164 R C 2.365 178.527 176.300 -0.230 0.000 1.142 164 R CA 1.556 57.330 56.100 -0.544 0.000 0.960 164 R CB -0.088 29.488 30.300 -1.207 0.000 0.858 164 R HN 0.632 nan 8.270 nan 0.000 0.439 165 R N -0.529 119.883 120.500 -0.147 0.000 2.100 165 R HA 0.064 4.404 4.340 -0.000 0.000 0.220 165 R C 2.353 178.652 176.300 -0.001 0.000 1.091 165 R CA 0.923 56.979 56.100 -0.073 0.000 0.986 165 R CB -0.149 30.109 30.300 -0.070 0.000 0.888 165 R HN 0.247 nan 8.270 nan 0.000 0.444 166 A N 1.464 124.293 122.820 0.015 0.000 1.877 166 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 166 A C 2.149 179.800 177.584 0.112 0.000 1.186 166 A CA 1.110 53.184 52.037 0.061 0.000 0.620 166 A CB -0.580 18.445 19.000 0.042 0.000 0.822 166 A HN 0.152 nan 8.150 nan 0.000 0.443 167 L N -0.748 120.555 121.223 0.134 0.000 2.042 167 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 167 L C 3.146 180.230 176.870 0.357 0.000 1.076 167 L CA 1.146 56.140 54.840 0.258 0.000 0.749 167 L CB -0.672 41.554 42.059 0.279 0.000 0.893 167 L HN 0.468 nan 8.230 nan 0.000 0.432 168 A N 0.215 123.176 122.820 0.236 0.000 1.865 168 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 168 A C 2.211 179.962 177.584 0.277 0.000 1.191 168 A CA 2.143 54.339 52.037 0.265 0.000 0.623 168 A CB -0.716 18.354 19.000 0.117 0.000 0.826 168 A HN 0.346 nan 8.150 nan 0.000 0.444 169 I N -0.337 120.334 120.570 0.169 0.000 2.315 169 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 169 I C 2.182 178.481 176.117 0.303 0.000 1.117 169 I CA 1.342 62.746 61.300 0.175 0.000 1.404 169 I CB -0.189 37.862 38.000 0.085 0.000 1.071 169 I HN 0.095 nan 8.210 nan 0.000 0.419 170 V N -0.166 119.897 119.914 0.249 0.000 2.358 170 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 170 V C 2.247 178.455 176.094 0.191 0.000 1.047 170 V CA 1.862 64.272 62.300 0.182 0.000 1.035 170 V CB -1.070 30.779 31.823 0.043 0.000 0.658 170 V HN 0.387 nan 8.190 nan 0.000 0.452 171 Y N -1.547 118.940 120.300 0.312 0.000 2.373 171 Y HA -0.170 4.379 4.550 -0.000 0.000 0.293 171 Y C 2.212 178.355 175.900 0.404 0.000 1.129 171 Y CA 1.379 59.734 58.100 0.426 0.000 1.226 171 Y CB -0.427 38.304 38.460 0.452 0.000 1.000 171 Y HN 0.383 nan 8.280 nan 0.000 0.549 172 W N 0.416 121.723 121.300 0.011 0.000 2.379 172 W HA -0.186 4.474 4.660 0.000 0.000 0.307 172 W C 1.712 178.072 176.519 -0.265 0.000 1.200 172 W CA 1.732 58.680 57.345 -0.661 0.000 1.297 172 W CB -0.650 28.468 29.460 -0.570 0.000 1.140 172 W HN -0.023 nan 8.180 nan 0.000 0.507 173 L N 0.208 121.401 121.223 -0.049 0.000 2.012 173 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 173 L C 2.629 179.367 176.870 -0.219 0.000 1.073 173 L CA 1.597 56.289 54.840 -0.247 0.000 0.748 173 L CB -1.080 41.017 42.059 0.063 0.000 0.891 173 L HN 0.074 nan 8.230 nan 0.000 0.431 174 L N -0.635 120.612 121.223 0.041 0.000 1.989 174 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 174 L C 2.873 179.755 176.870 0.020 0.000 1.071 174 L CA 1.443 56.378 54.840 0.158 0.000 0.749 174 L CB -0.809 41.536 42.059 0.476 0.000 0.890 174 L HN 0.267 nan 8.230 nan 0.000 0.431 175 A N -0.200 122.624 122.820 0.007 0.000 1.883 175 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 175 A C 2.435 179.639 177.584 -0.633 0.000 1.186 175 A CA 2.070 53.954 52.037 -0.255 0.000 0.624 175 A CB -0.681 18.394 19.000 0.125 0.000 0.822 175 A HN 0.359 nan 8.150 nan 0.000 0.444 176 R N -0.692 119.099 120.500 -1.183 0.000 2.083 176 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 176 R C 2.030 177.865 176.300 -0.774 0.000 1.137 176 R CA 1.722 56.830 56.100 -1.653 0.000 0.951 176 R CB -0.225 29.048 30.300 -1.713 0.000 0.851 176 R HN 0.477 nan 8.270 nan 0.000 0.434 177 E N 0.537 120.443 120.200 -0.490 0.000 2.110 177 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 177 E C 2.044 178.530 176.600 -0.190 0.000 0.988 177 E CA 1.136 57.378 56.400 -0.264 0.000 0.804 177 E CB -0.201 29.409 29.700 -0.149 0.000 0.745 177 E HN 0.478 nan 8.360 nan 0.000 0.458 178 I N 0.928 121.389 120.570 -0.182 0.000 2.252 178 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 178 I C 2.438 178.483 176.117 -0.120 0.000 1.102 178 I CA 1.023 62.254 61.300 -0.115 0.000 1.385 178 I CB -0.346 37.589 38.000 -0.108 0.000 1.064 178 I HN -0.005 nan 8.210 nan 0.000 0.414 179 A N 0.840 123.555 122.820 -0.175 0.000 1.902 179 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 179 A C 2.391 179.925 177.584 -0.083 0.000 1.181 179 A CA 1.993 53.973 52.037 -0.095 0.000 0.623 179 A CB -0.558 18.408 19.000 -0.055 0.000 0.818 179 A HN 0.354 nan 8.150 nan 0.000 0.443 180 K N -0.143 120.175 120.400 -0.137 0.000 1.991 180 K HA -0.150 4.169 4.320 -0.000 0.000 0.212 180 K C 1.836 178.400 176.600 -0.060 0.000 1.049 180 K CA 1.918 58.149 56.287 -0.095 0.000 0.932 180 K CB -0.410 32.016 32.500 -0.123 0.000 0.717 180 K HN 0.489 nan 8.250 nan 0.000 0.441 181 I N 0.821 121.353 120.570 -0.063 0.000 2.248 181 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 181 I C 2.173 178.273 176.117 -0.029 0.000 1.107 181 I CA 1.453 62.729 61.300 -0.040 0.000 1.373 181 I CB -0.267 37.711 38.000 -0.036 0.000 1.055 181 I HN 0.219 nan 8.210 nan 0.000 0.418 182 R N 0.667 121.149 120.500 -0.029 0.000 2.299 182 R HA 0.121 4.461 4.340 -0.000 0.000 0.197 182 R C 1.303 177.597 176.300 -0.009 0.000 0.971 182 R CA 0.614 56.704 56.100 -0.015 0.000 1.030 182 R CB 0.029 30.323 30.300 -0.010 0.000 0.932 182 R HN 0.471 nan 8.270 nan 0.000 0.477 183 G N 2.005 110.797 108.800 -0.013 0.000 2.246 183 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.273 183 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.273 183 G C -0.250 174.653 174.900 0.005 0.000 1.055 183 G CA 0.225 45.322 45.100 -0.006 0.000 0.851 183 G HN 0.421 nan 8.290 nan 0.000 0.500 184 Q N 0.003 119.810 119.800 0.011 0.000 2.271 184 Q HA 0.446 4.786 4.340 -0.000 0.000 0.258 184 Q C -0.530 175.504 176.000 0.057 0.000 0.936 184 Q CA -0.852 54.970 55.803 0.032 0.000 0.909 184 Q CB 0.855 29.617 28.738 0.039 0.000 1.253 184 Q HN 0.192 nan 8.270 nan 0.000 0.440 185 D N 3.273 123.702 120.400 0.048 0.000 2.382 185 D HA 0.034 4.674 4.640 -0.000 0.000 0.259 185 D C -1.579 174.770 176.300 0.083 0.000 1.224 185 D CA 0.286 54.315 54.000 0.047 0.000 0.894 185 D CB 0.114 40.916 40.800 0.004 0.000 1.127 185 D HN 0.336 nan 8.370 nan 0.000 0.487 186 F N 3.338 123.250 119.950 -0.063 0.000 2.375 186 F HA 0.269 4.796 4.527 -0.000 0.000 0.361 186 F C 1.183 176.927 175.800 -0.093 0.000 1.117 186 F CA -0.435 57.525 58.000 -0.067 0.000 1.037 186 F CB 1.263 40.223 39.000 -0.068 0.000 1.192 186 F HN 0.354 nan 8.300 nan 0.000 0.452 187 T N 1.335 115.499 114.554 -0.650 0.000 2.990 187 T HA 0.196 4.546 4.350 -0.000 0.000 0.249 187 T C 0.625 174.995 174.700 -0.550 0.000 1.039 187 T CA 0.136 61.914 62.100 -0.538 0.000 1.036 187 T CB -0.482 68.088 68.868 -0.496 0.000 0.994 187 T HN 0.397 nan 8.240 nan 0.000 0.489 188 Y N 3.348 123.369 120.300 -0.464 0.000 2.279 188 Y HA 0.446 4.996 4.550 -0.001 0.000 0.350 188 Y C 1.325 177.324 175.900 0.165 0.000 1.288 188 Y CA -0.344 57.685 58.100 -0.118 0.000 1.547 188 Y CB 0.341 38.850 38.460 0.082 0.000 1.381 188 Y HN 0.305 nan 8.280 nan 0.000 0.630 189 S N -1.171 114.774 115.700 0.409 0.000 2.704 189 S HA 0.450 4.919 4.470 -0.000 0.000 0.296 189 S C 0.403 174.850 174.600 -0.254 0.000 1.138 189 S CA -0.862 57.406 58.200 0.115 0.000 0.875 189 S CB 0.831 64.028 63.200 -0.005 0.000 1.151 189 S HN 0.613 nan 8.310 nan 0.000 0.500 190 I N 0.707 120.733 120.570 -0.907 0.000 2.264 190 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 190 I C 2.252 178.258 176.117 -0.184 0.000 1.111 190 I CA 1.511 62.364 61.300 -0.745 0.000 1.382 190 I CB -0.523 37.030 38.000 -0.745 0.000 1.060 190 I HN 0.655 nan 8.210 nan 0.000 0.418 191 E N 0.830 120.950 120.200 -0.133 0.000 2.204 191 E HA -0.176 4.173 4.350 -0.000 0.000 0.194 191 E C 1.642 178.270 176.600 0.047 0.000 0.989 191 E CA 0.933 57.311 56.400 -0.036 0.000 0.824 191 E CB -0.212 29.461 29.700 -0.044 0.000 0.756 191 E HN 0.446 nan 8.360 nan 0.000 0.477 192 D N -0.798 119.680 120.400 0.132 0.000 2.269 192 D HA -0.083 4.556 4.640 -0.000 0.000 0.208 192 D C 1.031 177.414 176.300 0.140 0.000 0.963 192 D CA 0.672 54.763 54.000 0.152 0.000 0.864 192 D CB 0.031 40.982 40.800 0.252 0.000 0.936 192 D HN 0.214 nan 8.370 nan 0.000 0.505 193 F N 1.090 121.051 119.950 0.018 0.000 2.530 193 F HA 0.120 4.646 4.527 -0.001 0.000 0.292 193 F C 1.268 177.074 175.800 0.010 0.000 1.109 193 F CA -0.202 57.828 58.000 0.050 0.000 1.450 193 F CB 0.096 39.224 39.000 0.214 0.000 1.114 193 F HN -0.219 nan 8.300 nan 0.000 0.560 194 E N 1.302 121.595 120.200 0.155 0.000 2.413 194 E HA 0.325 4.674 4.350 -0.000 0.000 0.263 194 E C -0.054 176.540 176.600 -0.011 0.000 1.015 194 E CA -0.322 56.104 56.400 0.043 0.000 0.916 194 E CB 0.815 30.506 29.700 -0.015 0.000 0.947 194 E HN 0.151 nan 8.360 nan 0.000 0.440 195 A N 4.159 126.953 122.820 -0.042 0.000 2.445 195 A HA 0.110 4.430 4.320 -0.000 0.000 0.242 195 A C -0.115 177.450 177.584 -0.032 0.000 1.075 195 A CA -0.281 51.745 52.037 -0.019 0.000 0.777 195 A CB 0.437 19.474 19.000 0.062 0.000 1.013 195 A HN 0.737 nan 8.150 nan 0.000 0.493 196 E N -0.140 120.065 120.200 0.009 0.000 2.373 196 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 196 E C -0.390 176.244 176.600 0.056 0.000 1.073 196 E CA -0.331 56.076 56.400 0.011 0.000 0.894 196 E CB 0.738 30.443 29.700 0.009 0.000 1.008 196 E HN 0.506 nan 8.360 nan 0.000 0.420 197 L N 3.175 124.424 121.223 0.043 0.000 2.367 197 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 197 L C -0.151 176.762 176.870 0.071 0.000 1.129 197 L CA 0.472 55.362 54.840 0.084 0.000 0.839 197 L CB -0.044 42.041 42.059 0.043 0.000 1.133 197 L HN 0.665 nan 8.230 nan 0.000 0.453 198 E N 0.000 120.251 120.200 0.084 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.417 56.400 0.028 0.000 0.976 198 E CB 0.000 29.711 29.700 0.019 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440