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 3npk_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNLKELFIHH LEKNLPKVES FHPFFNEALA LXLKAGGKHF RAQLLLSVVQ DATA SEQUENCE SNKPELLNQA LDVALALEFI HTYSLIHDDL PAXDNADFRR GIPTLHKSYD DATA SEQUENCE ETTAILVGDA LNTEAFLVLS HAHLKDEIKI KLIKTLAFNA GLNGXVIGQA DATA SEQUENCE IDCFFEDKRL SLNELEFLHT HKTARLIAAA LKXGCEICEL NNEESNQIYK DATA SEQUENCE LGLKLGLIFQ INDDIIDVTX XXXXXXXXXX XXXXXNSFVN LLGLEQAIKT DATA SEQUENCE KENLLNECEQ DLEKLNEKLA QXIQNLIIQY L 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.879 176.870 0.015 0.000 1.165 1 L CA 0.000 54.844 54.840 0.007 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 N N 5.385 124.097 118.700 0.020 0.000 2.482 2 N HA 0.268 5.005 4.740 -0.004 0.000 0.242 2 N C 0.901 176.441 175.510 0.051 0.000 1.100 2 N CA -0.146 52.925 53.050 0.033 0.000 0.946 2 N CB 0.560 39.066 38.487 0.033 0.000 1.227 2 N HN 0.851 nan 8.380 nan 0.000 0.508 3 L N 2.650 123.905 121.223 0.053 0.000 2.131 3 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 3 L C 2.415 179.361 176.870 0.126 0.000 1.092 3 L CA 0.979 55.861 54.840 0.069 0.000 0.759 3 L CB -0.195 41.886 42.059 0.037 0.000 0.903 3 L HN 0.522 nan 8.230 nan 0.000 0.435 4 K N 0.272 120.748 120.400 0.126 0.000 2.002 4 K HA -0.203 4.115 4.320 -0.004 0.000 0.209 4 K C 2.015 178.742 176.600 0.212 0.000 1.048 4 K CA 1.437 57.835 56.287 0.185 0.000 0.930 4 K CB 0.105 32.690 32.500 0.142 0.000 0.714 4 K HN 0.158 nan 8.250 nan 0.000 0.438 5 E N 0.922 121.207 120.200 0.142 0.000 2.107 5 E HA -0.159 4.188 4.350 -0.004 0.000 0.191 5 E C 2.021 178.702 176.600 0.134 0.000 0.982 5 E CA 0.589 57.063 56.400 0.124 0.000 0.809 5 E CB -0.338 29.405 29.700 0.072 0.000 0.756 5 E HN 0.265 nan 8.360 nan 0.000 0.459 6 L N 0.335 121.632 121.223 0.122 0.000 2.012 6 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 6 L C 2.260 179.238 176.870 0.179 0.000 1.073 6 L CA 1.545 56.459 54.840 0.124 0.000 0.748 6 L CB -0.605 41.508 42.059 0.090 0.000 0.891 6 L HN 0.046 nan 8.230 nan 0.000 0.431 7 F N -0.178 119.810 119.950 0.063 0.000 2.146 7 F HA -0.171 4.353 4.527 -0.004 0.000 0.298 7 F C 2.203 178.042 175.800 0.065 0.000 1.096 7 F CA 1.643 59.664 58.000 0.035 0.000 1.275 7 F CB -0.301 38.678 39.000 -0.035 0.000 1.008 7 F HN 0.070 nan 8.300 nan 0.000 0.480 8 I N -0.416 120.166 120.570 0.020 0.000 2.208 8 I HA -0.366 3.802 4.170 -0.004 0.000 0.245 8 I C 2.452 178.529 176.117 -0.068 0.000 1.097 8 I CA 1.945 63.231 61.300 -0.025 0.000 1.363 8 I CB -0.711 37.387 38.000 0.163 0.000 1.051 8 I HN 0.210 nan 8.210 nan 0.000 0.413 9 H N -0.231 118.802 119.070 -0.061 0.000 2.353 9 H HA -0.262 4.292 4.556 -0.004 0.000 0.300 9 H C 2.299 177.573 175.328 -0.090 0.000 1.090 9 H CA 2.208 58.226 56.048 -0.049 0.000 1.327 9 H CB -0.106 29.654 29.762 -0.003 0.000 1.383 9 H HN 0.357 nan 8.280 nan 0.000 0.508 10 H N -0.369 118.590 119.070 -0.185 0.000 2.321 10 H HA -0.100 4.454 4.556 -0.004 0.000 0.300 10 H C 2.427 177.532 175.328 -0.371 0.000 1.087 10 H CA 1.676 57.567 56.048 -0.262 0.000 1.319 10 H CB -0.361 29.273 29.762 -0.213 0.000 1.379 10 H HN 0.431 nan 8.280 nan 0.000 0.501 11 L N 0.298 121.211 121.223 -0.516 0.000 2.012 11 L HA -0.166 4.172 4.340 -0.004 0.000 0.210 11 L C 1.949 178.660 176.870 -0.266 0.000 1.073 11 L CA 1.904 56.474 54.840 -0.451 0.000 0.748 11 L CB -0.288 41.432 42.059 -0.565 0.000 0.891 11 L HN 0.398 nan 8.230 nan 0.000 0.431 12 E N 0.040 120.090 120.200 -0.249 0.000 2.268 12 E HA -0.219 4.128 4.350 -0.004 0.000 0.195 12 E C 1.423 177.893 176.600 -0.216 0.000 0.995 12 E CA 1.264 57.554 56.400 -0.183 0.000 0.836 12 E CB 0.046 29.660 29.700 -0.143 0.000 0.763 12 E HN 0.625 nan 8.360 nan 0.000 0.491 13 K N -0.295 119.917 120.400 -0.313 0.000 2.372 13 K HA 0.143 4.460 4.320 -0.004 0.000 0.200 13 K C 0.585 177.032 176.600 -0.255 0.000 1.022 13 K CA 0.080 56.199 56.287 -0.280 0.000 1.125 13 K CB 0.447 32.747 32.500 -0.334 0.000 0.855 13 K HN -0.101 nan 8.250 nan 0.000 0.524 14 N N 1.505 120.052 118.700 -0.254 0.000 2.451 14 N HA 0.194 4.932 4.740 -0.004 0.000 0.271 14 N C -0.802 174.697 175.510 -0.018 0.000 1.410 14 N CA -0.226 52.714 53.050 -0.184 0.000 0.884 14 N CB 0.779 39.062 38.487 -0.339 0.000 1.332 14 N HN 0.127 nan 8.380 nan 0.000 0.498 15 L N 2.430 123.631 121.223 -0.036 0.000 2.410 15 L HA 0.232 4.569 4.340 -0.004 0.000 0.273 15 L C -1.806 175.053 176.870 -0.018 0.000 1.152 15 L CA -1.240 53.596 54.840 -0.007 0.000 0.855 15 L CB 0.003 42.036 42.059 -0.044 0.000 1.129 15 L HN -0.137 nan 8.230 nan 0.000 0.463 16 P HA 0.178 nan 4.420 nan 0.000 0.271 16 P C -1.240 176.016 177.300 -0.074 0.000 1.216 16 P CA -0.276 62.781 63.100 -0.071 0.000 0.771 16 P CB 0.605 32.180 31.700 -0.209 0.000 0.864 17 K N 0.625 121.002 120.400 -0.038 0.000 2.575 17 K HA 0.737 5.055 4.320 -0.004 0.000 0.279 17 K C -1.930 174.663 176.600 -0.012 0.000 0.969 17 K CA -1.171 55.100 56.287 -0.026 0.000 0.868 17 K CB 1.999 34.482 32.500 -0.028 0.000 1.457 17 K HN 0.183 nan 8.250 nan 0.000 0.426 18 V N 0.573 120.484 119.914 -0.004 0.000 2.760 18 V HA 0.280 4.397 4.120 -0.004 0.000 0.309 18 V C -1.080 175.000 176.094 -0.024 0.000 1.077 18 V CA -0.568 61.720 62.300 -0.019 0.000 0.910 18 V CB 1.769 33.570 31.823 -0.037 0.000 1.008 18 V HN 0.927 nan 8.190 nan 0.000 0.424 19 E N 4.353 124.541 120.200 -0.020 0.000 2.299 19 E HA 0.525 4.873 4.350 -0.004 0.000 0.272 19 E C -0.324 176.260 176.600 -0.026 0.000 1.043 19 E CA 0.394 56.788 56.400 -0.009 0.000 0.895 19 E CB 0.734 30.438 29.700 0.006 0.000 1.011 19 E HN 0.993 nan 8.360 nan 0.000 0.432 20 S N 2.981 118.662 115.700 -0.032 0.000 2.636 20 S HA 0.222 4.690 4.470 -0.004 0.000 0.268 20 S C -0.067 174.512 174.600 -0.035 0.000 1.159 20 S CA -0.737 57.404 58.200 -0.099 0.000 0.815 20 S CB -0.019 63.009 63.200 -0.287 0.000 1.130 20 S HN 0.534 nan 8.310 nan 0.000 0.471 21 F N 0.022 119.972 119.950 0.001 0.000 2.732 21 F HA 0.446 4.973 4.527 -0.001 0.000 0.303 21 F C 0.919 176.710 175.800 -0.015 0.000 1.110 21 F CA -0.574 57.422 58.000 -0.007 0.000 1.355 21 F CB -0.478 38.508 39.000 -0.024 0.000 1.081 21 F HN 0.713 nan 8.300 nan 0.000 0.565 22 H N 5.311 124.148 119.070 -0.388 0.000 2.929 22 H HA 0.091 4.644 4.556 -0.005 0.000 0.317 22 H C -1.371 173.844 175.328 -0.189 0.000 1.031 22 H CA -1.710 54.143 56.048 -0.326 0.000 1.466 22 H CB 1.433 30.949 29.762 -0.411 0.000 1.482 22 H HN 0.067 nan 8.280 nan 0.000 0.561 23 P HA -0.085 nan 4.420 nan 0.000 0.229 23 P C 0.327 177.774 177.300 0.246 0.000 1.160 23 P CA 0.871 64.018 63.100 0.078 0.000 0.777 23 P CB 0.045 31.797 31.700 0.087 0.000 0.814 24 F N -6.247 113.930 119.950 0.379 0.000 3.031 24 F HA 0.384 4.909 4.527 -0.003 0.000 0.365 24 F C 1.307 177.057 175.800 -0.082 0.000 1.128 24 F CA -1.097 56.990 58.000 0.145 0.000 1.068 24 F CB -1.109 37.978 39.000 0.144 0.000 1.280 24 F HN -0.350 nan 8.300 nan 0.000 0.529 25 F N 2.514 122.226 119.950 -0.396 0.000 2.126 25 F HA -0.122 4.402 4.527 -0.004 0.000 0.299 25 F C 2.049 177.696 175.800 -0.256 0.000 1.096 25 F CA 2.099 59.763 58.000 -0.560 0.000 1.255 25 F CB -0.300 38.129 39.000 -0.952 0.000 0.997 25 F HN -0.031 nan 8.300 nan 0.000 0.479 26 N N 0.523 119.181 118.700 -0.070 0.000 2.120 26 N HA -0.175 4.562 4.740 -0.004 0.000 0.188 26 N C 1.711 177.152 175.510 -0.115 0.000 1.024 26 N CA 1.654 54.651 53.050 -0.089 0.000 0.852 26 N CB -0.531 37.944 38.487 -0.019 0.000 1.003 26 N HN 0.332 nan 8.380 nan 0.000 0.424 27 E N 0.853 121.027 120.200 -0.044 0.000 2.077 27 E HA -0.031 4.317 4.350 -0.004 0.000 0.193 27 E C 1.936 178.487 176.600 -0.081 0.000 0.989 27 E CA 1.232 57.630 56.400 -0.004 0.000 0.800 27 E CB -0.294 29.477 29.700 0.118 0.000 0.746 27 E HN 0.379 nan 8.360 nan 0.000 0.452 28 A N 0.407 123.069 122.820 -0.264 0.000 1.930 28 A HA -0.125 4.192 4.320 -0.004 0.000 0.217 28 A C 2.166 179.538 177.584 -0.353 0.000 1.175 28 A CA 0.969 52.766 52.037 -0.401 0.000 0.627 28 A CB -0.612 17.940 19.000 -0.747 0.000 0.815 28 A HN 0.193 nan 8.150 nan 0.000 0.443 29 L N -0.847 120.097 121.223 -0.464 0.000 2.042 29 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 29 L C 3.009 179.742 176.870 -0.228 0.000 1.076 29 L CA 1.261 55.869 54.840 -0.387 0.000 0.749 29 L CB -0.366 41.466 42.059 -0.377 0.000 0.893 29 L HN 0.445 nan 8.230 nan 0.000 0.432 30 A N -0.817 121.908 122.820 -0.158 0.000 2.016 30 A HA 0.006 4.323 4.320 -0.004 0.000 0.217 30 A C 1.228 178.788 177.584 -0.039 0.000 1.162 30 A CA 0.115 52.101 52.037 -0.085 0.000 0.662 30 A CB -0.322 18.644 19.000 -0.055 0.000 0.812 30 A HN 0.191 nan 8.150 nan 0.000 0.450 34 K N 1.082 121.529 120.400 0.078 0.000 2.243 34 K HA 0.202 4.519 4.320 -0.004 0.000 0.201 34 K C 1.892 178.535 176.600 0.070 0.000 1.051 34 K CA 0.981 57.310 56.287 0.070 0.000 0.970 34 K CB 0.259 32.781 32.500 0.036 0.000 0.755 34 K HN 0.318 nan 8.250 nan 0.000 0.465 35 A N 1.469 124.326 122.820 0.063 0.000 1.969 35 A HA 0.066 4.384 4.320 -0.004 0.000 0.218 35 A C 1.104 178.715 177.584 0.044 0.000 1.169 35 A CA 1.674 53.740 52.037 0.047 0.000 0.635 35 A CB -0.098 18.928 19.000 0.043 0.000 0.810 35 A HN 0.408 nan 8.150 nan 0.000 0.445 36 G N -4.040 104.794 108.800 0.057 0.000 2.335 36 G HA2 0.580 4.537 3.960 -0.004 0.000 0.291 36 G HA3 0.580 4.537 3.960 -0.004 0.000 0.291 36 G C -0.153 174.756 174.900 0.015 0.000 1.261 36 G CA 0.142 45.255 45.100 0.021 0.000 0.871 36 G HN 1.960 nan 8.290 nan 0.000 0.491 37 G N -1.063 107.703 108.800 -0.057 0.000 3.101 37 G HA2 0.238 4.196 3.960 -0.004 0.000 0.672 37 G HA3 0.238 4.196 3.960 -0.004 0.000 0.672 37 G C 0.101 174.810 174.900 -0.318 0.000 1.331 37 G CA 0.331 45.386 45.100 -0.075 0.000 0.925 37 G HN 0.800 nan 8.290 nan 0.000 0.596 38 K N 0.821 121.145 120.400 -0.126 0.000 2.432 38 K HA 0.029 4.347 4.320 -0.004 0.000 0.196 38 K C 0.929 177.530 176.600 0.001 0.000 1.038 38 K CA 0.475 56.707 56.287 -0.092 0.000 0.986 38 K CB -0.078 32.413 32.500 -0.016 0.000 0.782 38 K HN 0.728 nan 8.250 nan 0.000 0.485 39 H N -1.533 117.648 119.070 0.185 0.000 2.776 39 H HA -0.207 4.347 4.556 -0.004 0.000 0.300 39 H C 0.798 176.159 175.328 0.054 0.000 1.161 39 H CA 0.932 57.047 56.048 0.112 0.000 1.147 39 H CB -2.343 27.496 29.762 0.128 0.000 1.366 39 H HN 0.285 nan 8.280 nan 0.000 0.397 40 F N 1.525 121.518 119.950 0.072 0.000 2.095 40 F HA -0.203 4.321 4.527 -0.005 0.000 0.298 40 F C 2.348 178.122 175.800 -0.044 0.000 1.104 40 F CA 2.196 60.220 58.000 0.040 0.000 1.232 40 F CB -0.087 38.986 39.000 0.123 0.000 0.987 40 F HN 0.101 nan 8.300 nan 0.000 0.475 41 R N 0.203 120.607 120.500 -0.161 0.000 2.066 41 R HA -0.067 4.270 4.340 -0.004 0.000 0.232 41 R C 2.562 178.667 176.300 -0.325 0.000 1.131 41 R CA 1.304 57.219 56.100 -0.308 0.000 0.955 41 R CB -1.049 29.140 30.300 -0.185 0.000 0.851 41 R HN 0.372 nan 8.270 nan 0.000 0.432 42 A N 1.199 123.813 122.820 -0.343 0.000 1.892 42 A HA -0.239 4.078 4.320 -0.004 0.000 0.218 42 A C 2.053 179.380 177.584 -0.428 0.000 1.188 42 A CA 1.476 53.177 52.037 -0.559 0.000 0.631 42 A CB -0.413 17.846 19.000 -1.235 0.000 0.822 42 A HN 0.227 nan 8.150 nan 0.000 0.447 43 Q N -0.403 119.211 119.800 -0.311 0.000 2.167 43 Q HA -0.033 4.305 4.340 -0.004 0.000 0.202 43 Q C 2.191 178.055 176.000 -0.226 0.000 0.970 43 Q CA 1.048 56.731 55.803 -0.200 0.000 0.855 43 Q CB -0.520 28.177 28.738 -0.068 0.000 0.911 43 Q HN 0.746 nan 8.270 nan 0.000 0.438 44 L N 0.238 121.250 121.223 -0.351 0.000 2.017 44 L HA -0.193 4.145 4.340 -0.004 0.000 0.208 44 L C 2.472 179.208 176.870 -0.225 0.000 1.073 44 L CA 0.964 55.603 54.840 -0.335 0.000 0.745 44 L CB -0.545 41.221 42.059 -0.489 0.000 0.894 44 L HN 0.199 nan 8.230 nan 0.000 0.432 45 L N -0.324 120.762 121.223 -0.227 0.000 2.017 45 L HA -0.227 4.111 4.340 -0.004 0.000 0.208 45 L C 2.449 179.236 176.870 -0.138 0.000 1.073 45 L CA 1.444 56.183 54.840 -0.168 0.000 0.745 45 L CB -0.099 41.855 42.059 -0.174 0.000 0.894 45 L HN 0.161 nan 8.230 nan 0.000 0.432 46 L N -0.937 120.193 121.223 -0.155 0.000 2.141 46 L HA -0.154 4.184 4.340 -0.004 0.000 0.209 46 L C 2.554 179.376 176.870 -0.080 0.000 1.094 46 L CA 0.936 55.709 54.840 -0.111 0.000 0.763 46 L CB -0.484 41.510 42.059 -0.109 0.000 0.908 46 L HN 0.230 nan 8.230 nan 0.000 0.437 47 S N -0.467 115.181 115.700 -0.088 0.000 2.368 47 S HA -0.135 4.332 4.470 -0.004 0.000 0.224 47 S C 2.079 176.645 174.600 -0.056 0.000 1.029 47 S CA 1.120 59.283 58.200 -0.062 0.000 0.988 47 S CB -0.181 62.980 63.200 -0.065 0.000 0.838 47 S HN 0.150 nan 8.310 nan 0.000 0.462 48 V N 1.705 121.578 119.914 -0.069 0.000 2.255 48 V HA -0.175 3.943 4.120 -0.004 0.000 0.247 48 V C 2.344 178.412 176.094 -0.044 0.000 1.051 48 V CA 1.658 63.925 62.300 -0.055 0.000 1.018 48 V CB -0.859 30.928 31.823 -0.060 0.000 0.641 48 V HN 0.337 nan 8.190 nan 0.000 0.445 49 V N -0.276 119.608 119.914 -0.049 0.000 2.295 49 V HA -0.322 3.795 4.120 -0.004 0.000 0.246 49 V C 2.484 178.560 176.094 -0.031 0.000 1.049 49 V CA 2.324 64.601 62.300 -0.039 0.000 1.024 49 V CB -0.793 31.003 31.823 -0.044 0.000 0.648 49 V HN 0.586 nan 8.190 nan 0.000 0.447 50 Q N 1.365 121.146 119.800 -0.032 0.000 2.135 50 Q HA -0.208 4.129 4.340 -0.004 0.000 0.204 50 Q C 2.307 178.295 176.000 -0.019 0.000 0.981 50 Q CA 2.482 58.271 55.803 -0.023 0.000 0.856 50 Q CB -0.578 28.147 28.738 -0.021 0.000 0.902 50 Q HN 0.788 nan 8.270 nan 0.000 0.425 51 S N -1.038 114.649 115.700 -0.022 0.000 2.461 51 S HA -0.026 4.441 4.470 -0.004 0.000 0.228 51 S C 1.717 176.308 174.600 -0.016 0.000 1.005 51 S CA 1.004 59.193 58.200 -0.018 0.000 0.942 51 S CB -0.176 63.012 63.200 -0.020 0.000 0.776 51 S HN 0.529 nan 8.310 nan 0.000 0.514 52 N N 0.671 119.360 118.700 -0.018 0.000 2.612 52 N HA 0.155 4.892 4.740 -0.004 0.000 0.224 52 N C -0.424 175.078 175.510 -0.014 0.000 1.051 52 N CA 0.356 53.396 53.050 -0.016 0.000 0.889 52 N CB 0.577 39.053 38.487 -0.019 0.000 1.449 52 N HN 0.239 nan 8.380 nan 0.000 0.442 53 K N 1.579 121.970 120.400 -0.015 0.000 2.920 53 K HA 0.297 4.614 4.320 -0.004 0.000 0.175 53 K C -2.180 174.412 176.600 -0.013 0.000 1.099 53 K CA -1.397 54.883 56.287 -0.012 0.000 0.939 53 K CB 2.331 34.824 32.500 -0.012 0.000 1.148 53 K HN 0.137 nan 8.250 nan 0.000 0.613 54 P HA -0.224 nan 4.420 nan 0.000 0.225 54 P C 0.868 178.163 177.300 -0.008 0.000 1.148 54 P CA 1.118 64.211 63.100 -0.011 0.000 0.779 54 P CB 0.310 32.005 31.700 -0.009 0.000 0.780 55 E N 0.471 120.668 120.200 -0.005 0.000 2.409 55 E HA -0.102 4.245 4.350 -0.004 0.000 0.198 55 E C 1.454 178.054 176.600 -0.000 0.000 1.024 55 E CA 0.679 57.078 56.400 -0.002 0.000 0.861 55 E CB -0.765 28.936 29.700 0.001 0.000 0.788 55 E HN 0.352 nan 8.360 nan 0.000 0.521 56 L N 0.672 121.892 121.223 -0.005 0.000 2.728 56 L HA 0.140 4.478 4.340 -0.004 0.000 0.238 56 L C 1.903 178.763 176.870 -0.016 0.000 1.143 56 L CA -0.295 54.542 54.840 -0.005 0.000 0.937 56 L CB 0.128 42.184 42.059 -0.006 0.000 1.225 56 L HN 0.055 nan 8.230 nan 0.000 0.507 57 L N 0.406 121.618 121.223 -0.019 0.000 2.017 57 L HA -0.183 4.154 4.340 -0.004 0.000 0.208 57 L C 2.213 179.056 176.870 -0.045 0.000 1.073 57 L CA 1.898 56.720 54.840 -0.031 0.000 0.745 57 L CB -0.502 41.543 42.059 -0.023 0.000 0.894 57 L HN 0.312 nan 8.230 nan 0.000 0.432 58 N N -0.592 118.087 118.700 -0.035 0.000 2.120 58 N HA -0.212 4.525 4.740 -0.004 0.000 0.188 58 N C 1.791 177.257 175.510 -0.074 0.000 1.024 58 N CA 1.509 54.526 53.050 -0.054 0.000 0.852 58 N CB -0.181 38.293 38.487 -0.021 0.000 1.003 58 N HN 0.494 nan 8.380 nan 0.000 0.424 59 Q N 0.754 120.535 119.800 -0.031 0.000 2.170 59 Q HA 0.070 4.407 4.340 -0.004 0.000 0.203 59 Q C 1.944 177.925 176.000 -0.032 0.000 0.976 59 Q CA 1.267 57.066 55.803 -0.007 0.000 0.858 59 Q CB -0.227 28.531 28.738 0.035 0.000 0.907 59 Q HN 0.373 nan 8.270 nan 0.000 0.433 60 A N 0.095 122.883 122.820 -0.053 0.000 2.119 60 A HA -0.066 4.251 4.320 -0.004 0.000 0.217 60 A C 1.867 179.388 177.584 -0.105 0.000 1.153 60 A CA 0.599 52.597 52.037 -0.065 0.000 0.692 60 A CB -0.498 18.465 19.000 -0.062 0.000 0.799 60 A HN 0.341 nan 8.150 nan 0.000 0.458 61 L N -0.453 120.659 121.223 -0.186 0.000 2.079 61 L HA -0.216 4.122 4.340 -0.004 0.000 0.210 61 L C 1.839 178.589 176.870 -0.199 0.000 1.081 61 L CA 1.369 56.021 54.840 -0.313 0.000 0.752 61 L CB -0.522 41.019 42.059 -0.864 0.000 0.896 61 L HN 0.279 nan 8.230 nan 0.000 0.433 62 D N -0.593 119.746 120.400 -0.103 0.000 2.178 62 D HA -0.121 4.516 4.640 -0.004 0.000 0.202 62 D C 2.278 178.562 176.300 -0.026 0.000 0.974 62 D CA 1.013 55.042 54.000 0.048 0.000 0.841 62 D CB 0.023 40.870 40.800 0.077 0.000 0.953 62 D HN 0.148 nan 8.370 nan 0.000 0.478 63 V N 1.180 121.067 119.914 -0.045 0.000 2.379 63 V HA -0.130 3.987 4.120 -0.004 0.000 0.245 63 V C 2.546 178.580 176.094 -0.099 0.000 1.044 63 V CA 1.465 63.727 62.300 -0.064 0.000 1.036 63 V CB -0.761 31.032 31.823 -0.050 0.000 0.664 63 V HN 0.141 nan 8.190 nan 0.000 0.453 64 A N 0.120 122.873 122.820 -0.111 0.000 1.908 64 A HA -0.218 4.099 4.320 -0.004 0.000 0.218 64 A C 2.181 179.695 177.584 -0.117 0.000 1.181 64 A CA 2.116 54.027 52.037 -0.210 0.000 0.627 64 A CB -0.595 18.187 19.000 -0.364 0.000 0.818 64 A HN 0.436 nan 8.150 nan 0.000 0.445 65 L N -0.269 120.997 121.223 0.072 0.000 2.046 65 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 65 L C 2.757 179.355 176.870 -0.454 0.000 1.077 65 L CA 2.152 56.953 54.840 -0.066 0.000 0.747 65 L CB -0.811 41.137 42.059 -0.185 0.000 0.896 65 L HN 0.365 nan 8.230 nan 0.000 0.432 66 A N -0.694 121.914 122.820 -0.354 0.000 1.908 66 A HA -0.216 4.101 4.320 -0.004 0.000 0.218 66 A C 2.304 179.813 177.584 -0.126 0.000 1.181 66 A CA 2.084 53.947 52.037 -0.290 0.000 0.627 66 A CB -0.940 17.931 19.000 -0.215 0.000 0.818 66 A HN 0.488 nan 8.150 nan 0.000 0.445 67 L N -0.606 120.560 121.223 -0.095 0.000 2.012 67 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 67 L C 2.632 179.554 176.870 0.087 0.000 1.073 67 L CA 1.483 56.309 54.840 -0.023 0.000 0.748 67 L CB -0.440 41.570 42.059 -0.081 0.000 0.891 67 L HN 0.378 nan 8.230 nan 0.000 0.431 68 E N -0.624 119.635 120.200 0.098 0.000 2.208 68 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 68 E C 2.177 179.030 176.600 0.422 0.000 0.988 68 E CA 0.831 57.398 56.400 0.278 0.000 0.828 68 E CB -0.080 29.815 29.700 0.324 0.000 0.763 68 E HN 0.354 nan 8.360 nan 0.000 0.478 69 F N 1.051 121.085 119.950 0.141 0.000 2.102 69 F HA -0.144 4.381 4.527 -0.004 0.000 0.298 69 F C 2.339 178.236 175.800 0.162 0.000 1.105 69 F CA 0.350 58.419 58.000 0.114 0.000 1.239 69 F CB -0.771 38.262 39.000 0.054 0.000 0.991 69 F HN -0.009 nan 8.300 nan 0.000 0.474 70 I N -0.424 120.361 120.570 0.358 0.000 2.179 70 I HA -0.327 3.840 4.170 -0.004 0.000 0.242 70 I C 2.603 178.880 176.117 0.266 0.000 1.088 70 I CA 1.665 63.189 61.300 0.373 0.000 1.357 70 I CB -1.408 36.740 38.000 0.247 0.000 1.051 70 I HN 0.289 nan 8.210 nan 0.000 0.409 71 H N 0.717 119.872 119.070 0.141 0.000 2.321 71 H HA -0.153 4.400 4.556 -0.004 0.000 0.300 71 H C 2.069 177.434 175.328 0.060 0.000 1.087 71 H CA 2.160 58.258 56.048 0.083 0.000 1.319 71 H CB 0.368 30.204 29.762 0.124 0.000 1.379 71 H HN 0.216 nan 8.280 nan 0.000 0.501 72 T N 0.829 115.406 114.554 0.039 0.000 2.746 72 T HA -0.206 4.141 4.350 -0.004 0.000 0.267 72 T C 1.780 176.452 174.700 -0.047 0.000 1.039 72 T CA 1.528 63.610 62.100 -0.031 0.000 1.142 72 T CB -0.705 68.226 68.868 0.105 0.000 0.866 72 T HN 0.583 nan 8.240 nan 0.000 0.444 73 Y N 2.904 123.171 120.300 -0.055 0.000 2.165 73 Y HA -0.179 4.368 4.550 -0.004 0.000 0.286 73 Y C 2.529 178.332 175.900 -0.162 0.000 1.155 73 Y CA 1.408 59.422 58.100 -0.144 0.000 1.164 73 Y CB -1.046 37.322 38.460 -0.152 0.000 0.978 73 Y HN 0.259 nan 8.280 nan 0.000 0.513 74 S N 0.706 115.899 115.700 -0.844 0.000 2.383 74 S HA -0.164 4.304 4.470 -0.004 0.000 0.227 74 S C 1.941 176.363 174.600 -0.296 0.000 1.026 74 S CA 1.394 59.147 58.200 -0.746 0.000 0.981 74 S CB -1.094 61.800 63.200 -0.509 0.000 0.818 74 S HN 0.581 nan 8.310 nan 0.000 0.472 75 L N 0.599 121.673 121.223 -0.248 0.000 2.056 75 L HA 0.002 4.339 4.340 -0.004 0.000 0.207 75 L C 2.659 179.517 176.870 -0.020 0.000 1.078 75 L CA 1.298 56.060 54.840 -0.129 0.000 0.749 75 L CB -0.671 41.287 42.059 -0.170 0.000 0.901 75 L HN 0.308 nan 8.230 nan 0.000 0.433 76 I N -0.807 119.762 120.570 -0.002 0.000 2.179 76 I HA -0.330 3.838 4.170 -0.004 0.000 0.242 76 I C 2.511 178.763 176.117 0.225 0.000 1.088 76 I CA 1.485 62.851 61.300 0.110 0.000 1.357 76 I CB -0.464 37.603 38.000 0.111 0.000 1.051 76 I HN 0.294 nan 8.210 nan 0.000 0.409 77 H N 0.137 119.236 119.070 0.048 0.000 2.357 77 H HA -0.154 4.399 4.556 -0.005 0.000 0.301 77 H C 1.664 177.003 175.328 0.018 0.000 1.082 77 H CA 1.017 57.099 56.048 0.056 0.000 1.342 77 H CB 0.085 29.911 29.762 0.108 0.000 1.389 77 H HN 0.306 nan 8.280 nan 0.000 0.511 78 D N 0.443 120.915 120.400 0.120 0.000 2.218 78 D HA -0.113 4.525 4.640 -0.004 0.000 0.204 78 D C 1.377 177.714 176.300 0.062 0.000 0.976 78 D CA 0.920 54.961 54.000 0.069 0.000 0.853 78 D CB -0.284 40.542 40.800 0.043 0.000 0.939 78 D HN 0.357 nan 8.370 nan 0.000 0.481 79 D N -0.097 120.353 120.400 0.083 0.000 2.347 79 D HA 0.026 4.663 4.640 -0.004 0.000 0.215 79 D C 0.788 177.119 176.300 0.052 0.000 0.976 79 D CA 0.004 54.071 54.000 0.112 0.000 0.884 79 D CB 0.141 41.043 40.800 0.171 0.000 0.915 79 D HN 0.232 nan 8.370 nan 0.000 0.526 80 L N 1.058 122.245 121.223 -0.061 0.000 2.499 80 L HA -0.011 4.326 4.340 -0.004 0.000 0.281 80 L C -0.990 175.704 176.870 -0.293 0.000 1.234 80 L CA -1.064 53.589 54.840 -0.312 0.000 0.839 80 L CB 0.272 42.220 42.059 -0.185 0.000 1.104 80 L HN -0.169 nan 8.230 nan 0.000 0.500 81 P HA -0.165 nan 4.420 nan 0.000 0.216 81 P C 0.244 177.481 177.300 -0.104 0.000 1.150 81 P CA 1.186 64.169 63.100 -0.194 0.000 0.843 81 P CB 0.112 31.710 31.700 -0.170 0.000 0.787 85 N N 0.883 119.590 118.700 0.011 0.000 2.727 85 N HA -0.175 4.562 4.740 -0.004 0.000 0.251 85 N C -0.691 174.874 175.510 0.091 0.000 1.040 85 N CA 0.918 53.980 53.050 0.021 0.000 0.712 85 N CB -0.997 37.495 38.487 0.008 0.000 0.912 85 N HN 0.372 nan 8.380 nan 0.000 0.545 86 A N 0.117 123.018 122.820 0.136 0.000 2.331 86 A HA 0.422 4.739 4.320 -0.004 0.000 0.283 86 A C 0.902 178.534 177.584 0.081 0.000 1.142 86 A CA -0.250 51.861 52.037 0.123 0.000 0.812 86 A CB 0.527 19.597 19.000 0.116 0.000 1.074 86 A HN 0.337 nan 8.150 nan 0.000 0.497 87 D N 0.478 120.866 120.400 -0.020 0.000 2.305 87 D HA 0.190 4.827 4.640 -0.004 0.000 0.206 87 D C -0.584 175.283 176.300 -0.721 0.000 0.974 87 D CA 1.381 55.172 54.000 -0.349 0.000 0.871 87 D CB 0.078 40.673 40.800 -0.342 0.000 0.947 87 D HN 0.473 nan 8.370 nan 0.000 0.516 88 F N -0.648 119.284 119.950 -0.030 0.000 2.613 88 F HA 0.525 5.049 4.527 -0.004 0.000 0.310 88 F C -0.026 175.764 175.800 -0.015 0.000 1.085 88 F CA -1.248 56.730 58.000 -0.036 0.000 0.945 88 F CB 1.999 40.980 39.000 -0.031 0.000 1.298 88 F HN -0.464 nan 8.300 nan 0.000 0.455 89 R N 0.923 121.525 120.500 0.170 0.000 2.566 89 R HA 0.574 4.911 4.340 -0.004 0.000 0.271 89 R C -0.697 175.652 176.300 0.080 0.000 1.071 89 R CA -1.001 55.158 56.100 0.099 0.000 0.915 89 R CB 1.151 31.487 30.300 0.060 0.000 1.228 89 R HN 0.635 nan 8.270 nan 0.000 0.449 90 R N 3.002 123.536 120.500 0.056 0.000 3.627 90 R HA -0.228 4.110 4.340 -0.004 0.000 0.281 90 R C 0.605 176.927 176.300 0.037 0.000 1.140 90 R CA 1.258 57.380 56.100 0.037 0.000 0.761 90 R CB -1.759 28.565 30.300 0.039 0.000 1.181 90 R HN 1.273 nan 8.270 nan 0.000 0.472 91 G N -0.508 108.319 108.800 0.046 0.000 2.176 91 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.253 91 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.253 91 G C 0.257 175.203 174.900 0.077 0.000 0.979 91 G CA 0.393 45.508 45.100 0.026 0.000 0.641 91 G HN 0.624 nan 8.290 nan 0.000 0.530 92 I N -3.041 117.610 120.570 0.135 0.000 3.108 92 I HA 0.811 4.978 4.170 -0.004 0.000 0.312 92 I C -2.675 173.564 176.117 0.204 0.000 1.095 92 I CA -3.401 57.992 61.300 0.155 0.000 1.000 92 I CB 1.730 39.766 38.000 0.058 0.000 1.229 92 I HN -0.167 nan 8.210 nan 0.000 0.454 93 P HA 0.100 nan 4.420 nan 0.000 0.267 93 P C -0.427 176.734 177.300 -0.231 0.000 1.200 93 P CA -0.006 62.924 63.100 -0.282 0.000 0.772 93 P CB 0.351 31.855 31.700 -0.326 0.000 0.855 94 T N -0.086 114.261 114.554 -0.344 0.000 2.856 94 T HA 0.104 4.451 4.350 -0.004 0.000 0.306 94 T C 1.507 176.038 174.700 -0.280 0.000 1.062 94 T CA -0.477 61.459 62.100 -0.274 0.000 1.083 94 T CB 0.053 68.712 68.868 -0.348 0.000 0.984 94 T HN 0.183 nan 8.240 nan 0.000 0.542 95 L N 1.175 122.347 121.223 -0.085 0.000 2.131 95 L HA -0.139 4.199 4.340 -0.004 0.000 0.210 95 L C 2.916 179.810 176.870 0.039 0.000 1.092 95 L CA 1.521 56.392 54.840 0.050 0.000 0.759 95 L CB -0.768 41.372 42.059 0.135 0.000 0.903 95 L HN 0.865 nan 8.230 nan 0.000 0.435 96 H N -1.004 118.085 119.070 0.030 0.000 2.529 96 H HA -0.007 4.547 4.556 -0.005 0.000 0.277 96 H C 1.462 176.769 175.328 -0.034 0.000 0.999 96 H CA 0.411 56.473 56.048 0.024 0.000 1.256 96 H CB -0.004 29.769 29.762 0.018 0.000 1.402 96 H HN 0.261 nan 8.280 nan 0.000 0.566 97 K N 0.981 121.098 120.400 -0.471 0.000 2.128 97 K HA 0.102 4.420 4.320 -0.004 0.000 0.202 97 K C 2.305 178.726 176.600 -0.298 0.000 1.050 97 K CA 0.634 56.712 56.287 -0.349 0.000 0.966 97 K CB 0.026 32.241 32.500 -0.474 0.000 0.759 97 K HN 0.161 nan 8.250 nan 0.000 0.454 98 S N 0.326 115.811 115.700 -0.358 0.000 2.387 98 S HA -0.018 4.449 4.470 -0.004 0.000 0.226 98 S C 1.313 175.457 174.600 -0.759 0.000 1.026 98 S CA 1.134 59.008 58.200 -0.543 0.000 0.972 98 S CB -0.072 62.746 63.200 -0.637 0.000 0.814 98 S HN 0.260 nan 8.310 nan 0.000 0.477 99 Y N 1.181 121.349 120.300 -0.220 0.000 2.901 99 Y HA 0.349 4.897 4.550 -0.004 0.000 0.160 99 Y C 0.005 175.852 175.900 -0.089 0.000 0.910 99 Y CA -0.308 57.631 58.100 -0.268 0.000 1.697 99 Y CB 0.285 38.553 38.460 -0.320 0.000 1.198 99 Y HN 0.239 nan 8.280 nan 0.000 0.416 100 D N -1.999 118.529 120.400 0.213 0.000 2.725 100 D HA 0.140 4.777 4.640 -0.004 0.000 0.292 100 D C -0.292 176.131 176.300 0.205 0.000 1.288 100 D CA -0.604 53.502 54.000 0.176 0.000 0.784 100 D CB 0.560 41.467 40.800 0.178 0.000 1.308 100 D HN 0.186 nan 8.370 nan 0.000 0.429 101 E N -0.604 119.695 120.200 0.164 0.000 2.110 101 E HA -0.123 4.224 4.350 -0.004 0.000 0.193 101 E C 1.297 177.973 176.600 0.128 0.000 0.988 101 E CA 1.714 58.193 56.400 0.131 0.000 0.804 101 E CB -0.139 29.593 29.700 0.053 0.000 0.745 101 E HN 0.510 nan 8.360 nan 0.000 0.458 102 T N 0.510 115.146 114.554 0.137 0.000 2.684 102 T HA -0.165 4.182 4.350 -0.004 0.000 0.267 102 T C 2.008 176.826 174.700 0.197 0.000 1.036 102 T CA 1.796 63.982 62.100 0.143 0.000 1.148 102 T CB -0.431 68.523 68.868 0.144 0.000 0.863 102 T HN 0.191 nan 8.240 nan 0.000 0.436 103 T N 1.867 116.574 114.554 0.255 0.000 2.746 103 T HA -0.033 4.315 4.350 -0.004 0.000 0.267 103 T C 2.375 177.191 174.700 0.194 0.000 1.039 103 T CA 1.181 63.452 62.100 0.283 0.000 1.142 103 T CB -0.557 68.511 68.868 0.335 0.000 0.866 103 T HN 0.438 nan 8.240 nan 0.000 0.444 104 A N 1.103 124.040 122.820 0.195 0.000 1.877 104 A HA -0.038 4.279 4.320 -0.004 0.000 0.216 104 A C 2.283 180.011 177.584 0.240 0.000 1.186 104 A CA 1.296 53.453 52.037 0.199 0.000 0.620 104 A CB -0.808 18.337 19.000 0.241 0.000 0.822 104 A HN 0.514 nan 8.150 nan 0.000 0.443 105 I N -0.332 120.348 120.570 0.183 0.000 2.127 105 I HA -0.277 3.890 4.170 -0.004 0.000 0.241 105 I C 2.384 178.693 176.117 0.320 0.000 1.075 105 I CA 1.330 62.731 61.300 0.169 0.000 1.334 105 I CB -0.330 37.685 38.000 0.026 0.000 1.040 105 I HN 0.285 nan 8.210 nan 0.000 0.405 106 L N -0.385 120.984 121.223 0.243 0.000 2.093 106 L HA -0.148 4.189 4.340 -0.004 0.000 0.208 106 L C 2.559 179.605 176.870 0.294 0.000 1.085 106 L CA 0.693 55.691 54.840 0.262 0.000 0.755 106 L CB -0.541 41.682 42.059 0.273 0.000 0.904 106 L HN 0.089 nan 8.230 nan 0.000 0.435 107 V N 0.402 120.424 119.914 0.181 0.000 2.343 107 V HA -0.218 3.899 4.120 -0.004 0.000 0.247 107 V C 2.647 178.746 176.094 0.008 0.000 1.051 107 V CA 2.084 64.357 62.300 -0.044 0.000 1.036 107 V CB -1.184 30.501 31.823 -0.230 0.000 0.654 107 V HN 0.565 nan 8.190 nan 0.000 0.451 108 G N -0.403 108.454 108.800 0.095 0.000 2.440 108 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.218 108 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.218 108 G C 1.240 176.036 174.900 -0.173 0.000 1.154 108 G CA 1.083 46.154 45.100 -0.050 0.000 0.767 108 G HN 0.500 nan 8.290 nan 0.000 0.552 109 D N 1.060 121.471 120.400 0.018 0.000 2.104 109 D HA -0.065 4.573 4.640 -0.004 0.000 0.194 109 D C 2.842 179.096 176.300 -0.077 0.000 0.994 109 D CA 1.330 55.307 54.000 -0.039 0.000 0.830 109 D CB -0.588 40.264 40.800 0.087 0.000 0.959 109 D HN 0.299 nan 8.370 nan 0.000 0.452 110 A N 0.661 123.485 122.820 0.006 0.000 1.883 110 A HA -0.151 4.166 4.320 -0.004 0.000 0.217 110 A C 2.410 179.953 177.584 -0.068 0.000 1.186 110 A CA 1.096 53.138 52.037 0.008 0.000 0.624 110 A CB -0.821 18.241 19.000 0.103 0.000 0.822 110 A HN 0.229 nan 8.150 nan 0.000 0.444 111 L N -0.472 120.676 121.223 -0.126 0.000 2.109 111 L HA -0.164 4.173 4.340 -0.004 0.000 0.207 111 L C 2.569 179.403 176.870 -0.060 0.000 1.086 111 L CA 1.216 55.965 54.840 -0.152 0.000 0.760 111 L CB -0.618 41.362 42.059 -0.131 0.000 0.910 111 L HN 0.484 nan 8.230 nan 0.000 0.437 112 N N 0.232 118.774 118.700 -0.263 0.000 2.025 112 N HA -0.181 4.556 4.740 -0.004 0.000 0.194 112 N C 1.726 177.262 175.510 0.044 0.000 1.044 112 N CA 2.350 55.202 53.050 -0.330 0.000 0.851 112 N CB -0.280 37.668 38.487 -0.899 0.000 1.036 112 N HN 0.138 nan 8.380 nan 0.000 0.422 113 T N 0.092 114.672 114.554 0.043 0.000 2.821 113 T HA -0.106 4.241 4.350 -0.004 0.000 0.267 113 T C 1.619 176.448 174.700 0.215 0.000 1.046 113 T CA 1.317 63.526 62.100 0.181 0.000 1.139 113 T CB -0.277 68.643 68.868 0.086 0.000 0.871 113 T HN 0.307 nan 8.240 nan 0.000 0.454 114 E N 1.232 121.513 120.200 0.135 0.000 2.204 114 E HA 0.051 4.398 4.350 -0.004 0.000 0.194 114 E C 2.166 178.933 176.600 0.280 0.000 0.989 114 E CA 0.871 57.383 56.400 0.186 0.000 0.824 114 E CB -0.442 29.317 29.700 0.097 0.000 0.756 114 E HN 0.455 nan 8.360 nan 0.000 0.477 115 A N -0.273 122.670 122.820 0.204 0.000 1.908 115 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 115 A C 1.867 179.308 177.584 -0.238 0.000 1.181 115 A CA 1.483 53.505 52.037 -0.025 0.000 0.627 115 A CB -0.832 18.012 19.000 -0.260 0.000 0.818 115 A HN 0.352 nan 8.150 nan 0.000 0.445 116 F N -1.029 119.004 119.950 0.138 0.000 2.259 116 F HA -0.007 4.517 4.527 -0.005 0.000 0.298 116 F C 1.968 177.841 175.800 0.121 0.000 1.088 116 F CA 0.913 58.977 58.000 0.106 0.000 1.358 116 F CB -0.588 38.460 39.000 0.079 0.000 1.040 116 F HN 0.224 nan 8.300 nan 0.000 0.505 117 L N -0.093 121.296 121.223 0.277 0.000 2.017 117 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 117 L C 2.265 179.307 176.870 0.286 0.000 1.073 117 L CA 1.526 56.531 54.840 0.275 0.000 0.745 117 L CB -0.824 41.371 42.059 0.226 0.000 0.894 117 L HN -0.027 nan 8.230 nan 0.000 0.432 118 V N -0.598 119.432 119.914 0.193 0.000 2.343 118 V HA -0.305 3.813 4.120 -0.004 0.000 0.247 118 V C 2.561 178.724 176.094 0.116 0.000 1.051 118 V CA 1.949 64.329 62.300 0.133 0.000 1.036 118 V CB -0.488 31.344 31.823 0.016 0.000 0.654 118 V HN 0.448 nan 8.190 nan 0.000 0.451 119 L N 0.597 121.861 121.223 0.069 0.000 2.046 119 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 119 L C 2.711 179.639 176.870 0.096 0.000 1.077 119 L CA 2.026 56.901 54.840 0.058 0.000 0.747 119 L CB -0.364 41.716 42.059 0.034 0.000 0.896 119 L HN 0.611 nan 8.230 nan 0.000 0.432 120 S N -2.235 113.537 115.700 0.120 0.000 2.447 120 S HA -0.224 4.243 4.470 -0.004 0.000 0.233 120 S C 1.471 176.037 174.600 -0.057 0.000 1.006 120 S CA 0.948 59.170 58.200 0.037 0.000 0.957 120 S CB -0.570 62.644 63.200 0.024 0.000 0.773 120 S HN 0.552 nan 8.310 nan 0.000 0.507 121 H N 1.354 120.478 119.070 0.089 0.000 2.539 121 H HA 0.614 5.167 4.556 -0.004 0.000 0.269 121 H C 1.055 176.477 175.328 0.157 0.000 0.980 121 H CA 0.192 56.305 56.048 0.109 0.000 1.152 121 H CB 0.019 29.843 29.762 0.102 0.000 1.407 121 H HN 0.590 nan 8.280 nan 0.000 0.564 122 A N 0.318 123.258 122.820 0.200 0.000 2.466 122 A HA -0.033 4.284 4.320 -0.004 0.000 0.238 122 A C -0.196 177.537 177.584 0.248 0.000 1.074 122 A CA -0.084 52.066 52.037 0.188 0.000 0.774 122 A CB 0.063 19.124 19.000 0.102 0.000 1.015 122 A HN 0.608 nan 8.150 nan 0.000 0.498 123 H N 1.503 120.599 119.070 0.044 0.000 2.855 123 H HA 0.402 4.955 4.556 -0.005 0.000 0.238 123 H C -0.805 174.532 175.328 0.016 0.000 1.847 123 H CA 0.085 56.152 56.048 0.032 0.000 1.368 123 H CB -0.270 29.513 29.762 0.036 0.000 1.758 123 H HN 0.379 nan 8.280 nan 0.000 0.546 124 L N 1.154 122.414 121.223 0.063 0.000 2.415 124 L HA 0.314 4.651 4.340 -0.004 0.000 0.256 124 L C -0.079 176.787 176.870 -0.007 0.000 1.010 124 L CA -1.174 53.681 54.840 0.026 0.000 0.826 124 L CB 2.687 44.763 42.059 0.028 0.000 1.405 124 L HN 0.256 nan 8.230 nan 0.000 0.410 125 K N 0.704 121.098 120.400 -0.011 0.000 2.485 125 K HA -0.034 4.283 4.320 -0.004 0.000 0.277 125 K C 0.017 176.607 176.600 -0.018 0.000 0.990 125 K CA -0.283 55.992 56.287 -0.020 0.000 0.994 125 K CB 0.634 33.124 32.500 -0.015 0.000 0.906 125 K HN 0.480 nan 8.250 nan 0.000 0.488 126 D N 2.098 122.484 120.400 -0.025 0.000 2.149 126 D HA -0.203 4.434 4.640 -0.004 0.000 0.198 126 D C 1.613 177.906 176.300 -0.012 0.000 0.990 126 D CA 1.372 55.359 54.000 -0.021 0.000 0.839 126 D CB 0.106 40.890 40.800 -0.027 0.000 0.948 126 D HN 0.661 nan 8.370 nan 0.000 0.460 127 E N 0.236 120.429 120.200 -0.013 0.000 2.077 127 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 127 E C 2.248 178.844 176.600 -0.006 0.000 0.989 127 E CA 0.680 57.074 56.400 -0.010 0.000 0.800 127 E CB -0.066 29.627 29.700 -0.013 0.000 0.746 127 E HN 0.265 nan 8.360 nan 0.000 0.452 128 I N 0.753 121.319 120.570 -0.005 0.000 2.252 128 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 128 I C 2.449 178.570 176.117 0.008 0.000 1.102 128 I CA 1.115 62.414 61.300 -0.002 0.000 1.385 128 I CB -0.195 37.804 38.000 -0.002 0.000 1.064 128 I HN 0.049 nan 8.210 nan 0.000 0.414 129 K N 0.515 120.922 120.400 0.011 0.000 2.097 129 K HA -0.134 4.183 4.320 -0.004 0.000 0.206 129 K C 2.079 178.701 176.600 0.037 0.000 1.049 129 K CA 1.161 57.463 56.287 0.025 0.000 0.933 129 K CB -0.043 32.470 32.500 0.021 0.000 0.717 129 K HN 0.222 nan 8.250 nan 0.000 0.442 130 I N 1.922 122.506 120.570 0.023 0.000 2.226 130 I HA -0.247 3.920 4.170 -0.004 0.000 0.245 130 I C 2.002 178.137 176.117 0.030 0.000 1.100 130 I CA 1.530 62.846 61.300 0.027 0.000 1.374 130 I CB -0.720 37.285 38.000 0.010 0.000 1.057 130 I HN 0.178 nan 8.210 nan 0.000 0.413 131 K N 0.554 120.963 120.400 0.015 0.000 2.057 131 K HA -0.146 4.171 4.320 -0.004 0.000 0.207 131 K C 2.173 178.789 176.600 0.028 0.000 1.049 131 K CA 1.169 57.461 56.287 0.007 0.000 0.931 131 K CB -0.231 32.264 32.500 -0.009 0.000 0.714 131 K HN 0.270 nan 8.250 nan 0.000 0.440 132 L N 0.736 121.982 121.223 0.038 0.000 2.046 132 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 132 L C 2.362 179.297 176.870 0.108 0.000 1.077 132 L CA 1.120 55.993 54.840 0.054 0.000 0.747 132 L CB -0.416 41.667 42.059 0.040 0.000 0.896 132 L HN 0.168 nan 8.230 nan 0.000 0.432 133 I N -0.297 120.356 120.570 0.138 0.000 2.252 133 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 133 I C 2.518 178.770 176.117 0.224 0.000 1.102 133 I CA 1.316 62.765 61.300 0.248 0.000 1.385 133 I CB -0.240 37.896 38.000 0.227 0.000 1.064 133 I HN 0.191 nan 8.210 nan 0.000 0.414 134 K N 0.171 120.647 120.400 0.127 0.000 2.063 134 K HA -0.151 4.166 4.320 -0.004 0.000 0.208 134 K C 2.107 178.795 176.600 0.146 0.000 1.048 134 K CA 1.957 58.308 56.287 0.107 0.000 0.928 134 K CB -0.358 32.163 32.500 0.035 0.000 0.713 134 K HN 0.297 nan 8.250 nan 0.000 0.442 135 T N 1.751 116.373 114.554 0.114 0.000 2.737 135 T HA -0.117 4.230 4.350 -0.004 0.000 0.265 135 T C 1.740 176.575 174.700 0.224 0.000 1.038 135 T CA 0.953 63.128 62.100 0.126 0.000 1.144 135 T CB -0.179 68.732 68.868 0.072 0.000 0.866 135 T HN 0.059 nan 8.240 nan 0.000 0.434 136 L N 1.327 122.686 121.223 0.225 0.000 2.027 136 L HA 0.154 4.491 4.340 -0.004 0.000 0.206 136 L C 2.591 179.683 176.870 0.371 0.000 1.074 136 L CA 1.797 56.789 54.840 0.252 0.000 0.745 136 L CB -0.974 41.188 42.059 0.173 0.000 0.898 136 L HN 0.221 nan 8.230 nan 0.000 0.433 137 A N -1.409 121.681 122.820 0.450 0.000 1.969 137 A HA -0.207 4.110 4.320 -0.004 0.000 0.218 137 A C 2.235 179.978 177.584 0.265 0.000 1.169 137 A CA 1.515 53.774 52.037 0.370 0.000 0.635 137 A CB -1.019 18.051 19.000 0.116 0.000 0.810 137 A HN 0.527 nan 8.150 nan 0.000 0.445 138 F N 1.303 121.333 119.950 0.133 0.000 2.084 138 F HA -0.157 4.367 4.527 -0.005 0.000 0.296 138 F C 2.117 177.994 175.800 0.128 0.000 1.111 138 F CA 2.079 60.141 58.000 0.103 0.000 1.224 138 F CB -0.124 38.916 39.000 0.066 0.000 0.991 138 F HN 0.209 nan 8.300 nan 0.000 0.471 139 N N 0.275 119.188 118.700 0.355 0.000 2.354 139 N HA -0.035 4.702 4.740 -0.004 0.000 0.179 139 N C 1.692 177.290 175.510 0.145 0.000 1.021 139 N CA 1.087 54.283 53.050 0.245 0.000 0.887 139 N CB -0.256 38.422 38.487 0.319 0.000 0.974 139 N HN 0.391 nan 8.380 nan 0.000 0.437 140 A N 0.443 123.376 122.820 0.188 0.000 2.132 140 A HA 0.318 4.635 4.320 -0.004 0.000 0.213 140 A C 1.413 179.115 177.584 0.196 0.000 1.154 140 A CA 0.586 52.745 52.037 0.203 0.000 0.753 140 A CB -0.174 18.988 19.000 0.270 0.000 0.826 140 A HN 0.272 nan 8.150 nan 0.000 0.469 141 G N -0.489 108.394 108.800 0.138 0.000 2.695 141 G HA2 0.393 4.350 3.960 -0.004 0.000 0.213 141 G HA3 0.393 4.350 3.960 -0.004 0.000 0.213 141 G C 0.917 175.840 174.900 0.038 0.000 1.406 141 G CA 0.068 45.232 45.100 0.107 0.000 1.049 141 G HN 0.612 nan 8.290 nan 0.000 0.573 142 L N -1.477 119.753 121.223 0.011 0.000 2.265 142 L HA 0.088 4.425 4.340 -0.004 0.000 0.215 142 L C 1.618 178.450 176.870 -0.064 0.000 1.117 142 L CA 1.544 56.382 54.840 -0.003 0.000 0.782 142 L CB -0.589 41.472 42.059 0.004 0.000 0.914 142 L HN 0.245 nan 8.230 nan 0.000 0.441 143 N N 0.654 119.221 118.700 -0.221 0.000 2.461 143 N HA 0.142 4.879 4.740 -0.004 0.000 0.188 143 N C 0.728 176.085 175.510 -0.254 0.000 1.134 143 N CA 0.883 53.677 53.050 -0.426 0.000 0.878 143 N CB 0.477 38.191 38.487 -1.289 0.000 0.972 143 N HN 0.627 nan 8.380 nan 0.000 0.456 147 I N 2.504 123.129 120.570 0.091 0.000 2.315 147 I HA 0.044 4.211 4.170 -0.004 0.000 0.248 147 I C 2.205 178.393 176.117 0.118 0.000 1.117 147 I CA 2.475 63.828 61.300 0.088 0.000 1.404 147 I CB -0.552 37.485 38.000 0.061 0.000 1.071 147 I HN 0.302 nan 8.210 nan 0.000 0.419 148 G N -0.524 108.357 108.800 0.136 0.000 2.446 148 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.217 148 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.217 148 G C 1.569 176.544 174.900 0.124 0.000 1.168 148 G CA 1.039 46.228 45.100 0.147 0.000 0.771 148 G HN 0.447 nan 8.290 nan 0.000 0.551 149 Q N 0.752 120.620 119.800 0.115 0.000 2.119 149 Q HA 0.162 4.500 4.340 -0.004 0.000 0.201 149 Q C 2.643 178.712 176.000 0.116 0.000 0.972 149 Q CA 1.880 57.746 55.803 0.105 0.000 0.847 149 Q CB -0.647 28.147 28.738 0.093 0.000 0.903 149 Q HN 0.365 nan 8.270 nan 0.000 0.433 150 A N 0.232 123.122 122.820 0.117 0.000 1.902 150 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 150 A C 2.148 179.838 177.584 0.178 0.000 1.181 150 A CA 1.534 53.641 52.037 0.117 0.000 0.623 150 A CB -0.742 18.307 19.000 0.082 0.000 0.818 150 A HN 0.480 nan 8.150 nan 0.000 0.443 151 I N -0.533 120.166 120.570 0.215 0.000 2.179 151 I HA -0.230 3.938 4.170 -0.004 0.000 0.242 151 I C 2.303 178.637 176.117 0.362 0.000 1.088 151 I CA 1.723 63.243 61.300 0.367 0.000 1.357 151 I CB -0.380 37.786 38.000 0.276 0.000 1.051 151 I HN 0.307 nan 8.210 nan 0.000 0.409 152 D N 0.509 121.026 120.400 0.195 0.000 2.104 152 D HA -0.192 4.446 4.640 -0.004 0.000 0.194 152 D C 2.247 178.628 176.300 0.135 0.000 0.994 152 D CA 1.447 55.526 54.000 0.130 0.000 0.830 152 D CB -0.082 40.764 40.800 0.076 0.000 0.959 152 D HN 0.334 nan 8.370 nan 0.000 0.452 153 C N -0.455 118.922 119.300 0.128 0.000 2.453 153 C HA -0.061 4.397 4.460 -0.004 0.000 0.277 153 C C 2.524 177.553 174.990 0.064 0.000 1.262 153 C CA 0.289 59.359 59.018 0.087 0.000 1.718 153 C CB -1.389 26.401 27.740 0.084 0.000 2.031 153 C HN 0.376 nan 8.230 nan 0.000 0.480 154 F N 0.405 120.317 119.950 -0.063 0.000 2.186 154 F HA 0.011 4.535 4.527 -0.005 0.000 0.299 154 F C 1.521 177.107 175.800 -0.357 0.000 1.090 154 F CA 1.432 59.277 58.000 -0.258 0.000 1.307 154 F CB -0.273 38.474 39.000 -0.422 0.000 1.019 154 F HN 0.183 nan 8.300 nan 0.000 0.489 155 F N 0.916 120.864 119.950 -0.003 0.000 2.660 155 F HA 0.128 4.652 4.527 -0.004 0.000 0.302 155 F C 2.003 177.746 175.800 -0.095 0.000 1.103 155 F CA 0.187 58.138 58.000 -0.083 0.000 1.340 155 F CB -0.801 38.215 39.000 0.027 0.000 1.048 155 F HN 0.105 nan 8.300 nan 0.000 0.551 156 E N 0.473 120.685 120.200 0.021 0.000 2.130 156 E HA -0.255 4.092 4.350 -0.004 0.000 0.196 156 E C 0.639 177.227 176.600 -0.019 0.000 0.998 156 E CA 1.841 58.246 56.400 0.009 0.000 0.806 156 E CB -0.498 29.197 29.700 -0.009 0.000 0.738 156 E HN 0.422 nan 8.360 nan 0.000 0.459 157 D N 0.487 120.839 120.400 -0.080 0.000 2.559 157 D HA 0.196 4.833 4.640 -0.004 0.000 0.234 157 D C -0.308 175.948 176.300 -0.073 0.000 1.226 157 D CA -0.318 53.634 54.000 -0.080 0.000 0.830 157 D CB 0.154 40.887 40.800 -0.112 0.000 1.028 157 D HN 0.060 nan 8.370 nan 0.000 0.492 158 K N -0.104 120.284 120.400 -0.020 0.000 2.443 158 K HA 0.414 4.731 4.320 -0.004 0.000 0.251 158 K C -0.535 176.113 176.600 0.081 0.000 0.972 158 K CA -0.987 55.323 56.287 0.037 0.000 0.833 158 K CB 2.756 35.309 32.500 0.088 0.000 1.317 158 K HN -0.142 nan 8.250 nan 0.000 0.441 159 R N 2.612 123.149 120.500 0.062 0.000 2.298 159 R HA 0.271 4.609 4.340 -0.004 0.000 0.310 159 R C -0.896 175.407 176.300 0.004 0.000 1.068 159 R CA -0.191 55.924 56.100 0.026 0.000 0.957 159 R CB 0.264 30.572 30.300 0.013 0.000 1.003 159 R HN 0.502 nan 8.270 nan 0.000 0.454 160 L N 3.192 124.387 121.223 -0.046 0.000 2.331 160 L HA 0.362 4.699 4.340 -0.004 0.000 0.275 160 L C 0.504 177.317 176.870 -0.095 0.000 1.022 160 L CA -0.821 53.947 54.840 -0.120 0.000 0.812 160 L CB 2.007 43.968 42.059 -0.164 0.000 1.257 160 L HN 0.795 nan 8.230 nan 0.000 0.435 161 S N 1.445 117.084 115.700 -0.102 0.000 2.624 161 S HA 0.214 4.681 4.470 -0.004 0.000 0.263 161 S C 1.062 175.624 174.600 -0.064 0.000 1.287 161 S CA -0.679 57.482 58.200 -0.065 0.000 0.990 161 S CB 1.048 64.215 63.200 -0.055 0.000 0.950 161 S HN 0.701 nan 8.310 nan 0.000 0.561 162 L N 0.738 121.947 121.223 -0.025 0.000 2.012 162 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 162 L C 2.079 178.975 176.870 0.043 0.000 1.073 162 L CA 1.770 56.615 54.840 0.008 0.000 0.748 162 L CB -0.869 41.227 42.059 0.062 0.000 0.891 162 L HN 0.704 nan 8.230 nan 0.000 0.431 163 N N 0.186 118.911 118.700 0.042 0.000 2.166 163 N HA -0.212 4.525 4.740 -0.004 0.000 0.186 163 N C 1.662 177.215 175.510 0.073 0.000 1.019 163 N CA 1.327 54.421 53.050 0.073 0.000 0.856 163 N CB -0.160 38.358 38.487 0.051 0.000 0.993 163 N HN 0.450 nan 8.380 nan 0.000 0.426 164 E N 0.051 120.237 120.200 -0.023 0.000 2.072 164 E HA -0.119 4.228 4.350 -0.004 0.000 0.191 164 E C 1.793 178.373 176.600 -0.032 0.000 0.985 164 E CA 0.449 56.795 56.400 -0.089 0.000 0.801 164 E CB -0.084 29.475 29.700 -0.235 0.000 0.750 164 E HN 0.117 nan 8.360 nan 0.000 0.452 165 L N 1.633 122.815 121.223 -0.067 0.000 2.056 165 L HA -0.171 4.167 4.340 -0.004 0.000 0.207 165 L C 1.820 178.742 176.870 0.086 0.000 1.078 165 L CA 1.799 56.576 54.840 -0.106 0.000 0.749 165 L CB -0.200 41.674 42.059 -0.308 0.000 0.901 165 L HN 0.033 nan 8.230 nan 0.000 0.433 166 E N -1.280 119.040 120.200 0.199 0.000 2.085 166 E HA -0.280 4.068 4.350 -0.004 0.000 0.194 166 E C 2.042 178.825 176.600 0.305 0.000 0.994 166 E CA 1.611 58.218 56.400 0.346 0.000 0.801 166 E CB -0.349 29.529 29.700 0.296 0.000 0.743 166 E HN 0.510 nan 8.360 nan 0.000 0.453 167 F N 1.487 121.513 119.950 0.127 0.000 2.102 167 F HA -0.200 4.325 4.527 -0.004 0.000 0.298 167 F C 2.111 178.025 175.800 0.190 0.000 1.105 167 F CA 1.257 59.357 58.000 0.167 0.000 1.239 167 F CB -0.287 38.738 39.000 0.043 0.000 0.991 167 F HN -0.025 nan 8.300 nan 0.000 0.474 168 L N -0.366 121.049 121.223 0.320 0.000 1.971 168 L HA -0.340 3.997 4.340 -0.004 0.000 0.215 168 L C 2.402 179.303 176.870 0.052 0.000 1.072 168 L CA 2.316 57.228 54.840 0.121 0.000 0.758 168 L CB -0.733 41.264 42.059 -0.105 0.000 0.889 168 L HN 0.216 nan 8.230 nan 0.000 0.433 169 H N -1.425 117.754 119.070 0.181 0.000 2.395 169 H HA -0.117 4.437 4.556 -0.004 0.000 0.299 169 H C 2.159 177.545 175.328 0.098 0.000 1.070 169 H CA 1.671 57.817 56.048 0.164 0.000 1.356 169 H CB -0.027 29.878 29.762 0.237 0.000 1.401 169 H HN 0.362 nan 8.280 nan 0.000 0.524 170 T N -0.521 114.135 114.554 0.170 0.000 2.788 170 T HA -0.160 4.188 4.350 -0.004 0.000 0.268 170 T C 1.348 175.965 174.700 -0.139 0.000 1.044 170 T CA 1.655 63.744 62.100 -0.020 0.000 1.139 170 T CB -0.202 68.606 68.868 -0.100 0.000 0.867 170 T HN 0.517 nan 8.240 nan 0.000 0.454 171 H N 0.411 119.407 119.070 -0.123 0.000 2.384 171 H HA 0.221 4.774 4.556 -0.005 0.000 0.300 171 H C 2.348 177.670 175.328 -0.009 0.000 1.057 171 H CA 1.042 57.019 56.048 -0.118 0.000 1.370 171 H CB 0.026 29.659 29.762 -0.215 0.000 1.417 171 H HN 0.204 nan 8.280 nan 0.000 0.527 172 K N 0.096 120.587 120.400 0.151 0.000 2.057 172 K HA -0.122 4.195 4.320 -0.004 0.000 0.207 172 K C 1.498 178.181 176.600 0.138 0.000 1.049 172 K CA 2.049 58.420 56.287 0.140 0.000 0.931 172 K CB 0.179 32.760 32.500 0.136 0.000 0.714 172 K HN 0.505 nan 8.250 nan 0.000 0.440 173 T N -3.985 110.656 114.554 0.144 0.000 2.989 173 T HA 0.319 4.667 4.350 -0.004 0.000 0.250 173 T C 1.878 176.615 174.700 0.062 0.000 0.981 173 T CA 0.131 62.310 62.100 0.132 0.000 0.980 173 T CB 0.185 69.163 68.868 0.183 0.000 1.133 173 T HN 0.127 nan 8.240 nan 0.000 0.489 174 A N 2.096 124.925 122.820 0.016 0.000 1.929 174 A HA 0.128 4.445 4.320 -0.004 0.000 0.216 174 A C 2.513 180.013 177.584 -0.140 0.000 1.176 174 A CA 0.919 52.908 52.037 -0.080 0.000 0.628 174 A CB -0.576 18.355 19.000 -0.115 0.000 0.816 174 A HN 0.419 nan 8.150 nan 0.000 0.444 175 R N -1.243 119.190 120.500 -0.113 0.000 2.096 175 R HA -0.085 4.252 4.340 -0.004 0.000 0.235 175 R C 1.998 178.280 176.300 -0.030 0.000 1.127 175 R CA 1.357 57.400 56.100 -0.096 0.000 0.968 175 R CB -0.424 29.859 30.300 -0.028 0.000 0.861 175 R HN 0.469 nan 8.270 nan 0.000 0.440 176 L N 0.907 122.136 121.223 0.010 0.000 2.156 176 L HA -0.069 4.268 4.340 -0.004 0.000 0.208 176 L C 1.897 178.752 176.870 -0.025 0.000 1.095 176 L CA 1.454 56.315 54.840 0.034 0.000 0.770 176 L CB -0.128 41.973 42.059 0.071 0.000 0.914 176 L HN 0.103 nan 8.230 nan 0.000 0.439 177 I N -0.690 119.847 120.570 -0.055 0.000 2.179 177 I HA -0.290 3.877 4.170 -0.004 0.000 0.242 177 I C 2.572 178.580 176.117 -0.181 0.000 1.088 177 I CA 1.191 62.434 61.300 -0.095 0.000 1.357 177 I CB -0.617 37.369 38.000 -0.022 0.000 1.051 177 I HN 0.310 nan 8.210 nan 0.000 0.409 178 A N 0.745 123.396 122.820 -0.282 0.000 1.908 178 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 178 A C 2.533 180.003 177.584 -0.190 0.000 1.181 178 A CA 1.961 53.712 52.037 -0.476 0.000 0.627 178 A CB -0.883 17.387 19.000 -1.217 0.000 0.818 178 A HN 0.446 nan 8.150 nan 0.000 0.445 179 A N -0.184 122.622 122.820 -0.024 0.000 1.933 179 A HA 0.149 4.466 4.320 -0.004 0.000 0.218 179 A C 2.501 180.107 177.584 0.037 0.000 1.175 179 A CA 2.091 54.212 52.037 0.141 0.000 0.628 179 A CB -0.999 18.098 19.000 0.162 0.000 0.814 179 A HN 1.075 nan 8.150 nan 0.000 0.444 180 A N -0.192 122.600 122.820 -0.047 0.000 1.883 180 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 180 A C 2.189 179.712 177.584 -0.100 0.000 1.186 180 A CA 1.593 53.570 52.037 -0.100 0.000 0.624 180 A CB -0.636 18.256 19.000 -0.180 0.000 0.822 180 A HN 0.476 nan 8.150 nan 0.000 0.444 181 L N -0.521 120.638 121.223 -0.107 0.000 2.017 181 L HA -0.112 4.225 4.340 -0.004 0.000 0.208 181 L C 1.763 178.619 176.870 -0.023 0.000 1.073 181 L CA 1.267 56.055 54.840 -0.086 0.000 0.745 181 L CB -0.432 41.567 42.059 -0.099 0.000 0.894 181 L HN 0.392 nan 8.230 nan 0.000 0.432 185 C N 1.495 120.780 119.300 -0.025 0.000 2.429 185 C HA 0.097 4.555 4.460 -0.004 0.000 0.277 185 C C 2.591 177.569 174.990 -0.019 0.000 1.262 185 C CA 1.631 60.637 59.018 -0.020 0.000 1.733 185 C CB -0.675 27.057 27.740 -0.014 0.000 2.010 185 C HN 0.623 nan 8.230 nan 0.000 0.483 186 E N 0.740 120.929 120.200 -0.017 0.000 2.072 186 E HA -0.141 4.206 4.350 -0.004 0.000 0.191 186 E C 1.933 178.524 176.600 -0.015 0.000 0.985 186 E CA 1.044 57.434 56.400 -0.017 0.000 0.801 186 E CB -0.177 29.515 29.700 -0.013 0.000 0.750 186 E HN 0.635 nan 8.360 nan 0.000 0.452 187 I N 0.661 121.221 120.570 -0.016 0.000 2.194 187 I HA -0.329 3.839 4.170 -0.004 0.000 0.246 187 I C 2.024 178.132 176.117 -0.014 0.000 1.093 187 I CA 0.834 62.125 61.300 -0.015 0.000 1.355 187 I CB -0.182 37.806 38.000 -0.021 0.000 1.046 187 I HN 0.234 nan 8.210 nan 0.000 0.413 188 C N 0.408 119.698 119.300 -0.017 0.000 2.576 188 C HA 0.066 4.523 4.460 -0.004 0.000 0.267 188 C C 1.074 176.055 174.990 -0.015 0.000 1.364 188 C CA -0.242 58.766 59.018 -0.016 0.000 1.723 188 C CB -1.677 26.052 27.740 -0.019 0.000 1.778 188 C HN 0.519 nan 8.230 nan 0.000 0.572 189 E N -0.579 119.611 120.200 -0.015 0.000 2.476 189 E HA -0.240 4.107 4.350 -0.004 0.000 0.251 189 E C -0.135 176.455 176.600 -0.017 0.000 1.130 189 E CA -0.127 56.263 56.400 -0.016 0.000 0.736 189 E CB -1.127 28.565 29.700 -0.014 0.000 1.298 189 E HN 0.538 nan 8.360 nan 0.000 0.400 190 L N 2.185 123.397 121.223 -0.018 0.000 2.461 190 L HA 0.079 4.416 4.340 -0.004 0.000 0.272 190 L C 1.005 177.863 176.870 -0.021 0.000 1.197 190 L CA 0.056 54.885 54.840 -0.018 0.000 0.836 190 L CB 0.505 42.553 42.059 -0.018 0.000 1.105 190 L HN 0.193 nan 8.230 nan 0.000 0.477 191 N N 2.948 121.636 118.700 -0.020 0.000 2.374 191 N HA -0.116 4.621 4.740 -0.004 0.000 0.241 191 N C 0.215 175.709 175.510 -0.026 0.000 1.262 191 N CA 0.378 53.415 53.050 -0.022 0.000 0.880 191 N CB 0.102 38.578 38.487 -0.019 0.000 1.105 191 N HN 0.771 nan 8.380 nan 0.000 0.438 192 N N 0.693 119.373 118.700 -0.032 0.000 2.223 192 N HA -0.169 4.569 4.740 -0.004 0.000 0.185 192 N C 0.805 176.294 175.510 -0.036 0.000 1.016 192 N CA 1.194 54.220 53.050 -0.041 0.000 0.863 192 N CB 0.005 38.463 38.487 -0.048 0.000 0.983 192 N HN 0.612 nan 8.380 nan 0.000 0.429 193 E N 1.174 121.357 120.200 -0.028 0.000 2.031 193 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 193 E C 1.641 178.231 176.600 -0.017 0.000 0.994 193 E CA 1.046 57.432 56.400 -0.022 0.000 0.800 193 E CB -0.044 29.645 29.700 -0.019 0.000 0.752 193 E HN 0.388 nan 8.360 nan 0.000 0.447 194 E N 0.040 120.230 120.200 -0.016 0.000 2.152 194 E HA -0.069 4.278 4.350 -0.004 0.000 0.192 194 E C 2.071 178.667 176.600 -0.008 0.000 0.983 194 E CA 0.935 57.328 56.400 -0.012 0.000 0.818 194 E CB 0.022 29.714 29.700 -0.013 0.000 0.758 194 E HN 0.065 nan 8.360 nan 0.000 0.467 195 S N 1.098 116.791 115.700 -0.012 0.000 2.368 195 S HA -0.143 4.325 4.470 -0.004 0.000 0.225 195 S C 1.641 176.248 174.600 0.012 0.000 1.030 195 S CA 1.166 59.362 58.200 -0.006 0.000 0.999 195 S CB -0.304 62.882 63.200 -0.023 0.000 0.844 195 S HN 0.314 nan 8.310 nan 0.000 0.459 196 N N 0.870 119.565 118.700 -0.009 0.000 2.188 196 N HA -0.090 4.648 4.740 -0.004 0.000 0.184 196 N C 1.980 177.520 175.510 0.049 0.000 1.018 196 N CA 0.829 53.879 53.050 -0.001 0.000 0.858 196 N CB -0.095 38.370 38.487 -0.037 0.000 0.989 196 N HN 0.465 nan 8.380 nan 0.000 0.426 197 Q N 0.599 120.413 119.800 0.023 0.000 2.124 197 Q HA -0.090 4.247 4.340 -0.004 0.000 0.202 197 Q C 1.953 177.966 176.000 0.022 0.000 0.977 197 Q CA 0.996 56.810 55.803 0.018 0.000 0.850 197 Q CB -0.014 28.724 28.738 0.001 0.000 0.901 197 Q HN 0.469 nan 8.270 nan 0.000 0.429 198 I N -0.541 120.044 120.570 0.025 0.000 2.353 198 I HA -0.258 3.909 4.170 -0.004 0.000 0.248 198 I C 2.148 178.278 176.117 0.023 0.000 1.119 198 I CA 0.864 62.168 61.300 0.008 0.000 1.417 198 I CB -0.198 37.801 38.000 -0.001 0.000 1.078 198 I HN 0.199 nan 8.210 nan 0.000 0.421 199 Y N 2.109 122.374 120.300 -0.058 0.000 2.128 199 Y HA -0.298 4.249 4.550 -0.005 0.000 0.284 199 Y C 2.440 178.302 175.900 -0.063 0.000 1.154 199 Y CA 1.765 59.829 58.100 -0.060 0.000 1.149 199 Y CB -0.098 38.328 38.460 -0.056 0.000 0.976 199 Y HN -0.026 nan 8.280 nan 0.000 0.505 200 K N -0.406 120.056 120.400 0.102 0.000 2.147 200 K HA -0.183 4.135 4.320 -0.004 0.000 0.205 200 K C 1.922 178.468 176.600 -0.090 0.000 1.049 200 K CA 1.400 57.692 56.287 0.007 0.000 0.936 200 K CB -0.403 32.124 32.500 0.044 0.000 0.722 200 K HN 0.314 nan 8.250 nan 0.000 0.446 201 L N 0.834 122.007 121.223 -0.083 0.000 2.046 201 L HA -0.053 4.285 4.340 -0.004 0.000 0.208 201 L C 2.105 178.871 176.870 -0.174 0.000 1.077 201 L CA 1.986 56.760 54.840 -0.110 0.000 0.747 201 L CB -0.981 41.030 42.059 -0.080 0.000 0.896 201 L HN 0.153 nan 8.230 nan 0.000 0.432 202 G N -0.182 108.492 108.800 -0.210 0.000 2.440 202 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.218 202 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.218 202 G C 1.603 176.315 174.900 -0.312 0.000 1.154 202 G CA 1.190 46.129 45.100 -0.269 0.000 0.767 202 G HN 0.455 nan 8.290 nan 0.000 0.552 203 L N -0.072 120.945 121.223 -0.344 0.000 2.046 203 L HA -0.066 4.271 4.340 -0.004 0.000 0.208 203 L C 2.824 179.554 176.870 -0.233 0.000 1.077 203 L CA 1.613 56.280 54.840 -0.288 0.000 0.747 203 L CB -0.350 41.565 42.059 -0.241 0.000 0.896 203 L HN 0.228 nan 8.230 nan 0.000 0.432 204 K N 0.539 120.809 120.400 -0.216 0.000 2.057 204 K HA -0.150 4.167 4.320 -0.004 0.000 0.206 204 K C 2.171 178.580 176.600 -0.318 0.000 1.050 204 K CA 1.086 57.246 56.287 -0.211 0.000 0.935 204 K CB -0.020 32.384 32.500 -0.161 0.000 0.715 204 K HN 0.205 nan 8.250 nan 0.000 0.439 205 L N -0.047 120.938 121.223 -0.397 0.000 2.046 205 L HA -0.137 4.200 4.340 -0.004 0.000 0.208 205 L C 2.555 178.803 176.870 -1.037 0.000 1.077 205 L CA 1.473 55.879 54.840 -0.723 0.000 0.747 205 L CB -0.867 40.831 42.059 -0.601 0.000 0.896 205 L HN 0.439 nan 8.230 nan 0.000 0.432 206 G N 0.288 108.737 108.800 -0.585 0.000 2.446 206 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.217 206 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.217 206 G C 1.572 176.318 174.900 -0.258 0.000 1.168 206 G CA 0.943 45.828 45.100 -0.358 0.000 0.771 206 G HN 0.238 nan 8.290 nan 0.000 0.551 207 L N 0.748 121.825 121.223 -0.243 0.000 2.017 207 L HA 0.086 4.423 4.340 -0.004 0.000 0.208 207 L C 2.687 179.395 176.870 -0.269 0.000 1.073 207 L CA 1.337 56.060 54.840 -0.195 0.000 0.745 207 L CB -0.476 41.482 42.059 -0.170 0.000 0.894 207 L HN 0.274 nan 8.230 nan 0.000 0.432 208 I N -1.111 119.271 120.570 -0.313 0.000 2.208 208 I HA -0.335 3.833 4.170 -0.004 0.000 0.245 208 I C 2.198 178.274 176.117 -0.069 0.000 1.097 208 I CA 1.234 62.391 61.300 -0.239 0.000 1.363 208 I CB -0.412 37.432 38.000 -0.260 0.000 1.051 208 I HN 0.198 nan 8.210 nan 0.000 0.413 209 F N 0.689 120.559 119.950 -0.133 0.000 2.134 209 F HA -0.206 4.319 4.527 -0.004 0.000 0.299 209 F C 2.700 178.459 175.800 -0.069 0.000 1.097 209 F CA 1.056 59.006 58.000 -0.083 0.000 1.264 209 F CB -1.179 37.742 39.000 -0.131 0.000 1.001 209 F HN 0.143 nan 8.300 nan 0.000 0.479 210 Q N 0.124 119.958 119.800 0.057 0.000 2.123 210 Q HA -0.071 4.266 4.340 -0.004 0.000 0.199 210 Q C 2.584 178.542 176.000 -0.071 0.000 0.966 210 Q CA 1.100 56.867 55.803 -0.059 0.000 0.845 210 Q CB -0.601 27.975 28.738 -0.269 0.000 0.907 210 Q HN 0.434 nan 8.270 nan 0.000 0.439 211 I N 1.163 121.592 120.570 -0.235 0.000 2.226 211 I HA -0.291 3.877 4.170 -0.004 0.000 0.245 211 I C 2.182 178.257 176.117 -0.070 0.000 1.100 211 I CA 1.253 62.380 61.300 -0.289 0.000 1.374 211 I CB -0.371 37.330 38.000 -0.497 0.000 1.057 211 I HN 0.213 nan 8.210 nan 0.000 0.413 212 N N 1.209 119.890 118.700 -0.032 0.000 2.104 212 N HA -0.236 4.502 4.740 -0.004 0.000 0.190 212 N C 1.458 176.984 175.510 0.028 0.000 1.024 212 N CA 1.845 54.905 53.050 0.017 0.000 0.853 212 N CB -0.086 38.439 38.487 0.065 0.000 1.008 212 N HN 0.202 nan 8.380 nan 0.000 0.424 213 D N 0.080 120.505 120.400 0.042 0.000 2.117 213 D HA -0.124 4.514 4.640 -0.004 0.000 0.197 213 D C 1.219 177.552 176.300 0.055 0.000 0.987 213 D CA 1.005 55.031 54.000 0.043 0.000 0.829 213 D CB -0.510 40.323 40.800 0.056 0.000 0.961 213 D HN 0.363 nan 8.370 nan 0.000 0.460 214 D N 0.026 120.476 120.400 0.084 0.000 2.178 214 D HA -0.067 4.570 4.640 -0.004 0.000 0.201 214 D C 2.220 178.566 176.300 0.077 0.000 0.980 214 D CA 0.338 54.404 54.000 0.109 0.000 0.842 214 D CB -0.168 40.755 40.800 0.204 0.000 0.948 214 D HN 0.279 nan 8.370 nan 0.000 0.472 215 I N 0.383 120.987 120.570 0.057 0.000 2.286 215 I HA -0.178 3.989 4.170 -0.004 0.000 0.245 215 I C 2.302 178.435 176.117 0.026 0.000 1.104 215 I CA 0.616 61.938 61.300 0.038 0.000 1.397 215 I CB -0.029 37.984 38.000 0.021 0.000 1.072 215 I HN -0.053 nan 8.210 nan 0.000 0.417 216 I N 0.663 121.246 120.570 0.020 0.000 2.286 216 I HA -0.301 3.867 4.170 -0.004 0.000 0.248 216 I C 1.926 178.050 176.117 0.012 0.000 1.115 216 I CA 1.256 62.561 61.300 0.009 0.000 1.392 216 I CB -0.468 37.531 38.000 -0.002 0.000 1.065 216 I HN 0.252 nan 8.210 nan 0.000 0.418 217 D N 0.403 120.817 120.400 0.023 0.000 2.144 217 D HA -0.142 4.496 4.640 -0.004 0.000 0.199 217 D C 2.191 178.504 176.300 0.022 0.000 0.984 217 D CA 1.574 55.588 54.000 0.024 0.000 0.834 217 D CB -0.183 40.639 40.800 0.037 0.000 0.955 217 D HN 0.366 nan 8.370 nan 0.000 0.465 218 V N -1.909 118.020 119.914 0.025 0.000 3.306 218 V HA 0.091 4.209 4.120 -0.004 0.000 0.264 218 V C 0.901 177.004 176.094 0.015 0.000 1.149 218 V CA 0.439 62.752 62.300 0.022 0.000 1.143 218 V CB -0.387 31.453 31.823 0.027 0.000 0.767 218 V HN -0.093 nan 8.190 nan 0.000 0.476 237 S N 0.376 116.049 115.700 -0.046 0.000 2.579 237 S HA 0.603 5.070 4.470 -0.004 0.000 0.272 237 S C 0.177 174.744 174.600 -0.055 0.000 1.141 237 S CA -0.607 57.576 58.200 -0.029 0.000 0.843 237 S CB 0.960 64.192 63.200 0.054 0.000 1.122 237 S HN 0.205 nan 8.310 nan 0.000 0.468 238 F N 1.311 121.295 119.950 0.056 0.000 2.234 238 F HA 0.011 4.535 4.527 -0.005 0.000 0.299 238 F C 2.419 178.236 175.800 0.028 0.000 1.087 238 F CA 1.180 59.204 58.000 0.040 0.000 1.340 238 F CB -0.377 38.637 39.000 0.023 0.000 1.031 238 F HN 0.457 nan 8.300 nan 0.000 0.500 239 V N -0.061 119.970 119.914 0.194 0.000 2.379 239 V HA -0.249 3.868 4.120 -0.004 0.000 0.245 239 V C 2.123 178.263 176.094 0.076 0.000 1.044 239 V CA 1.684 64.053 62.300 0.115 0.000 1.036 239 V CB -0.604 31.271 31.823 0.088 0.000 0.664 239 V HN 0.310 nan 8.190 nan 0.000 0.453 240 N N 0.333 119.068 118.700 0.058 0.000 2.120 240 N HA -0.084 4.653 4.740 -0.004 0.000 0.188 240 N C 1.789 177.317 175.510 0.031 0.000 1.024 240 N CA 1.377 54.447 53.050 0.034 0.000 0.852 240 N CB -0.298 38.200 38.487 0.018 0.000 1.003 240 N HN 0.394 nan 8.380 nan 0.000 0.424 241 L N 0.097 121.340 121.223 0.033 0.000 2.095 241 L HA 0.020 4.357 4.340 -0.004 0.000 0.204 241 L C 1.953 178.856 176.870 0.054 0.000 1.080 241 L CA 0.738 55.597 54.840 0.031 0.000 0.759 241 L CB -0.161 41.907 42.059 0.015 0.000 0.914 241 L HN 0.076 nan 8.230 nan 0.000 0.439 242 L N -1.106 120.166 121.223 0.083 0.000 2.463 242 L HA 0.314 4.651 4.340 -0.004 0.000 0.219 242 L C 0.801 177.706 176.870 0.058 0.000 1.088 242 L CA 0.219 55.107 54.840 0.080 0.000 0.849 242 L CB -0.113 42.013 42.059 0.112 0.000 1.012 242 L HN 0.336 nan 8.230 nan 0.000 0.468 243 G N 0.207 109.041 108.800 0.056 0.000 2.721 243 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.686 243 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.686 243 G C -0.036 174.891 174.900 0.046 0.000 1.236 243 G CA -0.258 44.868 45.100 0.043 0.000 0.786 243 G HN -0.014 nan 8.290 nan 0.000 0.616 244 L N 1.253 122.499 121.223 0.038 0.000 2.013 244 L HA -0.014 4.324 4.340 -0.004 0.000 0.212 244 L C 2.652 179.539 176.870 0.027 0.000 1.073 244 L CA 3.292 58.153 54.840 0.035 0.000 0.753 244 L CB -0.598 41.477 42.059 0.027 0.000 0.890 244 L HN 0.992 nan 8.230 nan 0.000 0.432 245 E N -0.694 119.520 120.200 0.022 0.000 2.033 245 E HA -0.336 4.011 4.350 -0.004 0.000 0.199 245 E C 2.239 178.849 176.600 0.017 0.000 1.011 245 E CA 1.947 58.357 56.400 0.017 0.000 0.815 245 E CB -0.383 29.326 29.700 0.015 0.000 0.755 245 E HN 0.575 nan 8.360 nan 0.000 0.451 246 Q N -0.211 119.603 119.800 0.023 0.000 2.172 246 Q HA 0.044 4.382 4.340 -0.004 0.000 0.200 246 Q C 1.853 177.867 176.000 0.023 0.000 0.964 246 Q CA 1.710 57.527 55.803 0.023 0.000 0.855 246 Q CB -0.490 28.267 28.738 0.032 0.000 0.918 246 Q HN 0.369 nan 8.270 nan 0.000 0.444 247 A N 0.197 123.038 122.820 0.035 0.000 1.873 247 A HA -0.120 4.197 4.320 -0.004 0.000 0.215 247 A C 2.089 179.668 177.584 -0.009 0.000 1.186 247 A CA 1.414 53.468 52.037 0.029 0.000 0.616 247 A CB -0.673 18.366 19.000 0.065 0.000 0.823 247 A HN 0.460 nan 8.150 nan 0.000 0.442 248 I N -0.180 120.390 120.570 0.000 0.000 2.226 248 I HA -0.280 3.888 4.170 -0.004 0.000 0.245 248 I C 2.513 178.620 176.117 -0.016 0.000 1.100 248 I CA 1.939 63.233 61.300 -0.009 0.000 1.374 248 I CB -0.190 37.810 38.000 -0.000 0.000 1.057 248 I HN 0.426 nan 8.210 nan 0.000 0.413 249 K N 0.926 121.321 120.400 -0.009 0.000 2.097 249 K HA -0.158 4.160 4.320 -0.004 0.000 0.206 249 K C 1.835 178.422 176.600 -0.023 0.000 1.049 249 K CA 2.059 58.339 56.287 -0.011 0.000 0.933 249 K CB -0.512 31.986 32.500 -0.003 0.000 0.717 249 K HN 0.150 nan 8.250 nan 0.000 0.442 250 T N 0.756 115.292 114.554 -0.030 0.000 2.737 250 T HA -0.111 4.236 4.350 -0.004 0.000 0.265 250 T C 1.643 176.296 174.700 -0.080 0.000 1.038 250 T CA 1.530 63.599 62.100 -0.052 0.000 1.144 250 T CB -0.234 68.598 68.868 -0.061 0.000 0.866 250 T HN 0.383 nan 8.240 nan 0.000 0.434 251 K N 1.076 121.422 120.400 -0.089 0.000 2.063 251 K HA -0.170 4.147 4.320 -0.004 0.000 0.208 251 K C 2.142 178.705 176.600 -0.061 0.000 1.048 251 K CA 1.568 57.799 56.287 -0.093 0.000 0.928 251 K CB -0.058 32.395 32.500 -0.077 0.000 0.713 251 K HN 0.413 nan 8.250 nan 0.000 0.442 252 E N 0.134 120.309 120.200 -0.041 0.000 2.072 252 E HA -0.146 4.201 4.350 -0.004 0.000 0.191 252 E C 1.920 178.502 176.600 -0.031 0.000 0.985 252 E CA 0.983 57.366 56.400 -0.028 0.000 0.801 252 E CB -0.034 29.655 29.700 -0.018 0.000 0.750 252 E HN 0.337 nan 8.360 nan 0.000 0.452 253 N N 0.920 119.600 118.700 -0.034 0.000 2.069 253 N HA -0.152 4.585 4.740 -0.004 0.000 0.191 253 N C 1.934 177.418 175.510 -0.042 0.000 1.031 253 N CA 0.944 53.975 53.050 -0.032 0.000 0.852 253 N CB -0.312 38.158 38.487 -0.029 0.000 1.018 253 N HN 0.145 nan 8.380 nan 0.000 0.423 254 L N 0.521 121.708 121.223 -0.059 0.000 2.046 254 L HA -0.107 4.230 4.340 -0.004 0.000 0.208 254 L C 2.273 179.101 176.870 -0.070 0.000 1.077 254 L CA 0.735 55.530 54.840 -0.075 0.000 0.747 254 L CB -0.420 41.573 42.059 -0.110 0.000 0.896 254 L HN 0.135 nan 8.230 nan 0.000 0.432 255 L N -0.205 120.983 121.223 -0.058 0.000 2.046 255 L HA -0.264 4.074 4.340 -0.004 0.000 0.208 255 L C 2.530 179.381 176.870 -0.031 0.000 1.077 255 L CA 1.403 56.218 54.840 -0.042 0.000 0.747 255 L CB -0.643 41.402 42.059 -0.023 0.000 0.896 255 L HN 0.452 nan 8.230 nan 0.000 0.432 256 N N 0.194 118.877 118.700 -0.028 0.000 2.166 256 N HA -0.219 4.519 4.740 -0.004 0.000 0.186 256 N C 1.653 177.148 175.510 -0.025 0.000 1.019 256 N CA 1.394 54.431 53.050 -0.021 0.000 0.856 256 N CB 0.119 38.596 38.487 -0.018 0.000 0.993 256 N HN 0.454 nan 8.380 nan 0.000 0.426 257 E N 0.246 120.427 120.200 -0.032 0.000 2.077 257 E HA -0.177 4.170 4.350 -0.004 0.000 0.193 257 E C 2.274 178.851 176.600 -0.037 0.000 0.989 257 E CA 1.104 57.484 56.400 -0.033 0.000 0.800 257 E CB -0.243 29.433 29.700 -0.039 0.000 0.746 257 E HN 0.440 nan 8.360 nan 0.000 0.452 258 C N 1.542 120.814 119.300 -0.046 0.000 2.413 258 C HA -0.180 4.277 4.460 -0.004 0.000 0.276 258 C C 2.678 177.650 174.990 -0.031 0.000 1.248 258 C CA 1.451 60.439 59.018 -0.049 0.000 1.742 258 C CB -0.794 26.910 27.740 -0.061 0.000 2.017 258 C HN 0.502 nan 8.230 nan 0.000 0.481 259 E N -0.234 119.953 120.200 -0.022 0.000 2.085 259 E HA -0.284 4.064 4.350 -0.004 0.000 0.194 259 E C 2.234 178.826 176.600 -0.014 0.000 0.994 259 E CA 1.638 58.030 56.400 -0.013 0.000 0.801 259 E CB -0.294 29.400 29.700 -0.010 0.000 0.743 259 E HN 0.790 nan 8.360 nan 0.000 0.453 260 Q N 0.088 119.879 119.800 -0.016 0.000 2.079 260 Q HA -0.155 4.182 4.340 -0.004 0.000 0.200 260 Q C 1.867 177.857 176.000 -0.016 0.000 0.974 260 Q CA 1.444 57.238 55.803 -0.015 0.000 0.840 260 Q CB 0.036 28.765 28.738 -0.015 0.000 0.898 260 Q HN 0.334 nan 8.270 nan 0.000 0.430 261 D N 0.791 121.178 120.400 -0.021 0.000 2.144 261 D HA -0.117 4.521 4.640 -0.004 0.000 0.199 261 D C 1.910 178.198 176.300 -0.021 0.000 0.984 261 D CA 0.902 54.888 54.000 -0.023 0.000 0.834 261 D CB -0.079 40.702 40.800 -0.032 0.000 0.955 261 D HN 0.214 nan 8.370 nan 0.000 0.465 262 L N 0.894 122.105 121.223 -0.019 0.000 2.141 262 L HA -0.105 4.233 4.340 -0.004 0.000 0.209 262 L C 2.266 179.129 176.870 -0.011 0.000 1.094 262 L CA 0.923 55.754 54.840 -0.015 0.000 0.763 262 L CB -0.270 41.783 42.059 -0.009 0.000 0.908 262 L HN -0.030 nan 8.230 nan 0.000 0.437 263 E N 0.073 120.267 120.200 -0.010 0.000 2.265 263 E HA -0.182 4.165 4.350 -0.004 0.000 0.196 263 E C 1.565 178.160 176.600 -0.009 0.000 0.996 263 E CA 0.650 57.045 56.400 -0.008 0.000 0.832 263 E CB 0.108 29.803 29.700 -0.008 0.000 0.756 263 E HN 0.316 nan 8.360 nan 0.000 0.491 264 K N 0.199 120.593 120.400 -0.011 0.000 2.444 264 K HA 0.128 4.445 4.320 -0.004 0.000 0.193 264 K C 0.872 177.465 176.600 -0.012 0.000 1.024 264 K CA 0.173 56.454 56.287 -0.011 0.000 1.077 264 K CB 0.213 32.706 32.500 -0.012 0.000 0.833 264 K HN 0.136 nan 8.250 nan 0.000 0.517 265 L N 1.017 122.233 121.223 -0.012 0.000 2.416 265 L HA 0.193 4.530 4.340 -0.004 0.000 0.262 265 L C 0.606 177.470 176.870 -0.011 0.000 1.093 265 L CA -0.987 53.845 54.840 -0.013 0.000 0.801 265 L CB 0.384 42.434 42.059 -0.016 0.000 1.191 265 L HN 0.026 nan 8.230 nan 0.000 0.459 266 N N 0.629 119.322 118.700 -0.012 0.000 2.292 266 N HA -0.127 4.611 4.740 -0.004 0.000 0.258 266 N C 1.216 176.721 175.510 -0.009 0.000 1.261 266 N CA 0.276 53.320 53.050 -0.010 0.000 0.845 266 N CB 0.623 39.104 38.487 -0.011 0.000 1.064 266 N HN 0.676 nan 8.380 nan 0.000 0.471 267 E N 2.655 122.851 120.200 -0.006 0.000 2.118 267 E HA -0.289 4.059 4.350 -0.004 0.000 0.195 267 E C 0.726 177.324 176.600 -0.003 0.000 0.992 267 E CA 0.981 57.378 56.400 -0.004 0.000 0.804 267 E CB -0.095 29.603 29.700 -0.003 0.000 0.741 267 E HN 0.540 nan 8.360 nan 0.000 0.458 268 K N 0.752 121.150 120.400 -0.005 0.000 2.062 268 K HA -0.058 4.259 4.320 -0.004 0.000 0.205 268 K C 2.204 178.801 176.600 -0.005 0.000 1.051 268 K CA 0.594 56.879 56.287 -0.004 0.000 0.941 268 K CB -0.642 31.855 32.500 -0.005 0.000 0.719 268 K HN 0.178 nan 8.250 nan 0.000 0.440 269 L N 1.390 122.607 121.223 -0.010 0.000 2.046 269 L HA -0.052 4.285 4.340 -0.004 0.000 0.208 269 L C 2.173 179.037 176.870 -0.010 0.000 1.077 269 L CA 1.899 56.730 54.840 -0.014 0.000 0.747 269 L CB -0.943 41.105 42.059 -0.020 0.000 0.896 269 L HN 0.161 nan 8.230 nan 0.000 0.432 270 A N -0.937 121.879 122.820 -0.007 0.000 1.908 270 A HA -0.213 4.104 4.320 -0.004 0.000 0.218 270 A C 1.633 179.220 177.584 0.006 0.000 1.181 270 A CA 1.331 53.367 52.037 -0.003 0.000 0.627 270 A CB -0.669 18.329 19.000 -0.003 0.000 0.818 270 A HN 0.585 nan 8.150 nan 0.000 0.445 274 Q N 2.163 121.999 119.800 0.060 0.000 2.096 274 Q HA -0.159 4.178 4.340 -0.004 0.000 0.204 274 Q C 1.633 177.682 176.000 0.082 0.000 0.982 274 Q CA 2.495 58.338 55.803 0.066 0.000 0.850 274 Q CB -0.108 28.654 28.738 0.040 0.000 0.901 274 Q HN 0.450 nan 8.270 nan 0.000 0.422 275 N N -0.445 118.297 118.700 0.072 0.000 2.120 275 N HA -0.115 4.622 4.740 -0.004 0.000 0.188 275 N C 1.593 177.170 175.510 0.112 0.000 1.024 275 N CA 1.283 54.377 53.050 0.073 0.000 0.852 275 N CB -0.276 38.245 38.487 0.057 0.000 1.003 275 N HN 0.299 nan 8.380 nan 0.000 0.424 276 L N 0.209 121.529 121.223 0.162 0.000 2.156 276 L HA 0.001 4.339 4.340 -0.004 0.000 0.208 276 L C 2.053 179.123 176.870 0.334 0.000 1.095 276 L CA 0.561 55.572 54.840 0.285 0.000 0.770 276 L CB -0.266 42.002 42.059 0.348 0.000 0.914 276 L HN 0.103 nan 8.230 nan 0.000 0.439 277 I N -0.038 120.709 120.570 0.295 0.000 2.113 277 I HA -0.315 3.852 4.170 -0.004 0.000 0.238 277 I C 2.433 178.640 176.117 0.149 0.000 1.070 277 I CA 1.590 63.058 61.300 0.280 0.000 1.332 277 I CB -0.195 37.952 38.000 0.245 0.000 1.044 277 I HN 0.129 nan 8.210 nan 0.000 0.402 278 I N 0.306 120.940 120.570 0.106 0.000 2.208 278 I HA -0.352 3.816 4.170 -0.004 0.000 0.245 278 I C 2.643 178.770 176.117 0.017 0.000 1.097 278 I CA 1.499 62.831 61.300 0.055 0.000 1.363 278 I CB -0.466 37.560 38.000 0.043 0.000 1.051 278 I HN 0.341 nan 8.210 nan 0.000 0.413 279 Q N -0.344 119.472 119.800 0.027 0.000 2.077 279 Q HA -0.282 4.055 4.340 -0.004 0.000 0.206 279 Q C 2.207 178.140 176.000 -0.112 0.000 0.989 279 Q CA 2.227 58.019 55.803 -0.019 0.000 0.853 279 Q CB -0.322 28.434 28.738 0.030 0.000 0.907 279 Q HN 0.521 nan 8.270 nan 0.000 0.418 280 Y N 0.491 120.614 120.300 -0.295 0.000 2.133 280 Y HA -0.166 4.381 4.550 -0.005 0.000 0.287 280 Y C 0.944 176.577 175.900 -0.445 0.000 1.134 280 Y CA 0.447 58.203 58.100 -0.574 0.000 1.133 280 Y CB 0.012 37.753 38.460 -1.199 0.000 0.987 280 Y HN 0.035 nan 8.280 nan 0.000 0.502 281 L N 0.000 121.155 121.223 -0.113 0.000 2.949 281 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 281 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 281 L CB 0.000 42.079 42.059 0.033 0.000 0.961 281 L HN 0.000 nan 8.230 nan 0.000 0.502