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 3of5_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKKFFII GTDTEVGKTY ISTKLIEVCE HQNIKSLCLK PVASGQSQFS DATA SEQUENCE ELCEDVESIL NAYKHKFTAA EINLISFNQA VAPHIIAAKT KVDISIENLK DATA SEQUENCE QFIEDKYNQD LDILFIEGAG GLLTPYSDHT TQLDLIKALQ IPVLLVSAIK DATA SEQUENCE VGCINHTLLT INELNRHNIK LAGWIANCND SNIKYIDEQI NTIEELSGYK DATA SEQUENCE CSAKISRNAD YLDFIDLSKI LI 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.569 174.600 -0.052 0.000 1.055 -2 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 -2 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 -1 N N 2.198 120.871 118.700 -0.044 0.000 2.354 -1 N HA 0.121 4.860 4.740 -0.000 0.000 0.179 -1 N C 0.975 176.437 175.510 -0.080 0.000 1.021 -1 N CA 1.108 54.124 53.050 -0.057 0.000 0.887 -1 N CB -0.313 38.153 38.487 -0.035 0.000 0.974 -1 N HN 0.747 nan 8.380 nan 0.000 0.437 3 K N 1.494 121.517 120.400 -0.629 0.000 2.371 3 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 3 K C -1.406 174.801 176.600 -0.655 0.000 0.934 3 K CA -0.564 55.438 56.287 -0.474 0.000 0.798 3 K CB 1.257 33.594 32.500 -0.272 0.000 1.204 3 K HN 0.284 nan 8.250 nan 0.000 0.427 4 F N 1.777 121.750 119.950 0.039 0.000 2.573 4 F HA 0.379 4.906 4.527 -0.000 0.000 0.316 4 F C -0.899 175.031 175.800 0.218 0.000 1.148 4 F CA -0.716 57.377 58.000 0.156 0.000 0.940 4 F CB 1.191 40.326 39.000 0.226 0.000 1.214 4 F HN 0.367 nan 8.300 nan 0.000 0.448 5 F N 4.883 124.993 119.950 0.267 0.000 2.391 5 F HA 0.623 5.150 4.527 -0.000 0.000 0.359 5 F C -0.293 175.629 175.800 0.203 0.000 1.122 5 F CA -0.660 57.466 58.000 0.209 0.000 1.120 5 F CB 0.482 39.567 39.000 0.141 0.000 1.142 5 F HN 0.266 nan 8.300 nan 0.000 0.483 6 I N 8.118 128.780 120.570 0.152 0.000 2.325 6 I HA 0.338 4.507 4.170 -0.000 0.000 0.291 6 I C -0.125 176.115 176.117 0.205 0.000 1.019 6 I CA -0.511 60.890 61.300 0.168 0.000 1.302 6 I CB 0.817 38.855 38.000 0.062 0.000 1.401 6 I HN 0.480 nan 8.210 nan 0.000 0.485 7 I N 2.361 123.067 120.570 0.226 0.000 3.002 7 I HA 0.957 5.127 4.170 -0.000 0.000 0.310 7 I C -0.023 176.167 176.117 0.122 0.000 1.087 7 I CA -0.738 60.680 61.300 0.196 0.000 1.017 7 I CB 2.133 40.253 38.000 0.200 0.000 1.226 7 I HN 0.500 nan 8.210 nan 0.000 0.443 8 G N 0.423 109.279 108.800 0.092 0.000 2.537 8 G HA2 0.475 4.435 3.960 -0.000 0.000 0.323 8 G HA3 0.475 4.435 3.960 -0.000 0.000 0.323 8 G C 0.452 175.376 174.900 0.039 0.000 1.207 8 G CA -0.040 45.102 45.100 0.069 0.000 0.976 8 G HN 0.833 nan 8.290 nan 0.000 0.487 9 T N -2.774 111.803 114.554 0.037 0.000 3.088 9 T HA 0.173 4.523 4.350 -0.000 0.000 0.259 9 T C 0.352 175.014 174.700 -0.063 0.000 1.122 9 T CA 0.957 63.062 62.100 0.009 0.000 1.095 9 T CB 0.165 69.067 68.868 0.056 0.000 0.930 9 T HN 0.439 nan 8.240 nan 0.000 0.508 10 D N 0.323 120.700 120.400 -0.038 0.000 2.838 10 D HA 0.332 4.972 4.640 -0.000 0.000 0.334 10 D C -0.978 175.313 176.300 -0.016 0.000 1.315 10 D CA -0.313 53.645 54.000 -0.070 0.000 0.917 10 D CB 1.470 42.238 40.800 -0.052 0.000 1.435 10 D HN 0.205 nan 8.370 nan 0.000 0.517 11 T N -0.543 113.986 114.554 -0.041 0.000 2.899 11 T HA 0.488 4.837 4.350 -0.000 0.000 0.284 11 T C -0.330 174.378 174.700 0.013 0.000 1.004 11 T CA -0.454 61.644 62.100 -0.003 0.000 1.043 11 T CB 0.976 69.845 68.868 0.001 0.000 1.013 11 T HN 0.357 nan 8.240 nan 0.000 0.518 12 E N -0.128 120.085 120.200 0.023 0.000 2.291 12 E HA -0.130 4.220 4.350 -0.000 0.000 0.181 12 E C 0.572 177.190 176.600 0.029 0.000 1.480 12 E CA 0.747 57.163 56.400 0.026 0.000 0.674 12 E CB -1.815 27.896 29.700 0.018 0.000 1.108 12 E HN 0.864 nan 8.360 nan 0.000 0.357 13 V N -2.221 117.717 119.914 0.040 0.000 3.319 13 V HA 0.515 4.635 4.120 -0.000 0.000 0.317 13 V C 1.247 177.377 176.094 0.060 0.000 1.411 13 V CA 0.762 63.093 62.300 0.051 0.000 1.112 13 V CB 0.655 32.517 31.823 0.064 0.000 1.031 13 V HN 0.839 nan 8.190 nan 0.000 0.448 14 G N 1.256 110.089 108.800 0.056 0.000 2.160 14 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.244 14 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.244 14 G C 0.747 175.724 174.900 0.128 0.000 1.022 14 G CA 0.751 45.905 45.100 0.089 0.000 0.741 14 G HN 0.593 nan 8.290 nan 0.000 0.508 15 K N -0.535 119.916 120.400 0.083 0.000 2.044 15 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 15 K C 2.680 179.304 176.600 0.040 0.000 1.049 15 K CA 2.318 58.641 56.287 0.059 0.000 0.927 15 K CB -0.249 32.283 32.500 0.053 0.000 0.713 15 K HN 0.430 nan 8.250 nan 0.000 0.443 16 T N -0.227 114.361 114.554 0.056 0.000 2.821 16 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 16 T C 1.439 176.168 174.700 0.049 0.000 1.046 16 T CA 1.319 63.442 62.100 0.039 0.000 1.139 16 T CB -0.437 68.462 68.868 0.051 0.000 0.871 16 T HN 0.350 nan 8.240 nan 0.000 0.454 17 Y N 1.903 122.184 120.300 -0.031 0.000 2.224 17 Y HA -0.119 4.430 4.550 -0.000 0.000 0.289 17 Y C 1.938 177.800 175.900 -0.063 0.000 1.146 17 Y CA 0.878 58.956 58.100 -0.037 0.000 1.182 17 Y CB -0.386 38.057 38.460 -0.027 0.000 0.983 17 Y HN 0.075 nan 8.280 nan 0.000 0.524 18 I N -0.560 119.935 120.570 -0.126 0.000 2.286 18 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 18 I C 2.411 178.364 176.117 -0.273 0.000 1.104 18 I CA 1.407 62.566 61.300 -0.235 0.000 1.397 18 I CB -1.547 36.393 38.000 -0.100 0.000 1.072 18 I HN 0.197 nan 8.210 nan 0.000 0.417 19 S N 0.884 116.452 115.700 -0.220 0.000 2.370 19 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 19 S C 2.098 176.513 174.600 -0.310 0.000 1.033 19 S CA 2.101 60.119 58.200 -0.302 0.000 1.011 19 S CB -0.616 62.472 63.200 -0.186 0.000 0.852 19 S HN 0.689 nan 8.310 nan 0.000 0.457 20 T N 0.530 114.950 114.554 -0.223 0.000 2.833 20 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 20 T C 1.679 176.245 174.700 -0.223 0.000 1.054 20 T CA 0.846 62.823 62.100 -0.205 0.000 1.135 20 T CB -0.206 68.587 68.868 -0.124 0.000 0.869 20 T HN 0.126 nan 8.240 nan 0.000 0.466 21 K N 1.076 121.312 120.400 -0.274 0.000 2.103 21 K HA 0.204 4.523 4.320 -0.000 0.000 0.204 21 K C 2.341 178.869 176.600 -0.120 0.000 1.052 21 K CA 0.708 56.891 56.287 -0.174 0.000 0.945 21 K CB -0.626 31.695 32.500 -0.300 0.000 0.722 21 K HN 0.417 nan 8.250 nan 0.000 0.443 22 L N 0.542 121.604 121.223 -0.269 0.000 2.056 22 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 22 L C 2.377 179.117 176.870 -0.216 0.000 1.078 22 L CA 0.920 55.567 54.840 -0.321 0.000 0.749 22 L CB -0.383 41.221 42.059 -0.758 0.000 0.901 22 L HN 0.060 nan 8.230 nan 0.000 0.433 23 I N -0.357 120.045 120.570 -0.281 0.000 2.226 23 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 23 I C 2.629 178.666 176.117 -0.133 0.000 1.100 23 I CA 1.382 62.563 61.300 -0.198 0.000 1.374 23 I CB -0.295 37.430 38.000 -0.458 0.000 1.057 23 I HN 0.322 nan 8.210 nan 0.000 0.413 24 E N 0.833 120.952 120.200 -0.135 0.000 2.085 24 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 24 E C 2.313 178.858 176.600 -0.092 0.000 0.994 24 E CA 1.623 57.958 56.400 -0.109 0.000 0.801 24 E CB 0.131 29.770 29.700 -0.102 0.000 0.743 24 E HN 0.282 nan 8.360 nan 0.000 0.453 25 V N 0.486 120.372 119.914 -0.047 0.000 2.343 25 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 25 V C 2.532 178.659 176.094 0.056 0.000 1.051 25 V CA 1.703 63.995 62.300 -0.013 0.000 1.036 25 V CB -0.499 31.376 31.823 0.086 0.000 0.654 25 V HN 0.536 nan 8.190 nan 0.000 0.451 26 C N -0.444 118.919 119.300 0.105 0.000 2.432 26 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 26 C C 2.762 177.821 174.990 0.115 0.000 1.249 26 C CA 0.553 59.660 59.018 0.148 0.000 1.725 26 C CB -0.961 26.930 27.740 0.253 0.000 2.028 26 C HN 0.564 nan 8.230 nan 0.000 0.477 27 E N -0.011 120.245 120.200 0.093 0.000 2.085 27 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 27 E C 1.940 178.564 176.600 0.040 0.000 0.994 27 E CA 1.191 57.635 56.400 0.073 0.000 0.801 27 E CB -0.693 29.029 29.700 0.035 0.000 0.743 27 E HN 0.732 nan 8.360 nan 0.000 0.453 28 H N 0.469 119.504 119.070 -0.057 0.000 2.423 28 H HA 0.009 4.565 4.556 -0.000 0.000 0.297 28 H C 1.530 176.831 175.328 -0.046 0.000 1.075 28 H CA 0.982 56.983 56.048 -0.079 0.000 1.342 28 H CB 0.500 30.166 29.762 -0.159 0.000 1.395 28 H HN 0.177 nan 8.280 nan 0.000 0.530 29 Q N 0.313 120.143 119.800 0.051 0.000 2.360 29 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 29 Q C -0.101 175.906 176.000 0.012 0.000 0.915 29 Q CA -0.113 55.709 55.803 0.032 0.000 0.943 29 Q CB 0.414 29.188 28.738 0.059 0.000 1.064 29 Q HN 0.446 nan 8.270 nan 0.000 0.511 30 N N 0.605 119.306 118.700 0.003 0.000 2.735 30 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 30 N C -0.745 174.788 175.510 0.039 0.000 1.083 30 N CA 0.806 53.862 53.050 0.010 0.000 0.703 30 N CB -1.680 36.798 38.487 -0.015 0.000 1.005 30 N HN 0.346 nan 8.380 nan 0.000 0.550 31 I N 0.892 121.502 120.570 0.066 0.000 2.342 31 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 31 I C 0.779 176.961 176.117 0.109 0.000 1.010 31 I CA -0.410 60.937 61.300 0.078 0.000 1.308 31 I CB 0.815 38.870 38.000 0.092 0.000 1.400 31 I HN -0.199 nan 8.210 nan 0.000 0.488 32 K N 5.634 126.087 120.400 0.088 0.000 2.363 32 K HA 0.207 4.527 4.320 -0.000 0.000 0.289 32 K C -0.099 176.574 176.600 0.123 0.000 1.063 32 K CA -0.113 56.241 56.287 0.111 0.000 0.967 32 K CB 0.481 33.024 32.500 0.072 0.000 0.987 32 K HN 0.714 nan 8.250 nan 0.000 0.473 33 S N 2.873 118.705 115.700 0.219 0.000 2.627 33 S HA 0.739 5.208 4.470 -0.000 0.000 0.283 33 S C -1.371 173.328 174.600 0.165 0.000 1.127 33 S CA -1.070 57.251 58.200 0.202 0.000 0.863 33 S CB 1.524 64.928 63.200 0.339 0.000 1.121 33 S HN 0.342 nan 8.310 nan 0.000 0.479 34 L N 0.444 121.673 121.223 0.011 0.000 2.434 34 L HA 0.809 5.149 4.340 -0.000 0.000 0.260 34 L C -1.545 175.354 176.870 0.048 0.000 0.983 34 L CA -0.388 54.243 54.840 -0.350 0.000 0.820 34 L CB 1.853 43.537 42.059 -0.626 0.000 1.361 34 L HN 1.145 nan 8.230 nan 0.000 0.410 35 C N 5.552 124.923 119.300 0.118 0.000 2.364 35 C HA 0.714 5.173 4.460 -0.000 0.000 0.324 35 C C -0.502 174.536 174.990 0.080 0.000 1.234 35 C CA -0.804 58.376 59.018 0.270 0.000 1.417 35 C CB -0.177 27.802 27.740 0.398 0.000 2.101 35 C HN 0.804 nan 8.230 nan 0.000 0.466 36 L N 4.345 125.599 121.223 0.052 0.000 2.375 36 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 36 L C -0.170 176.734 176.870 0.056 0.000 1.058 36 L CA -0.436 54.433 54.840 0.049 0.000 0.803 36 L CB 1.119 43.213 42.059 0.059 0.000 1.212 36 L HN 0.505 nan 8.230 nan 0.000 0.451 37 K N 2.050 122.496 120.400 0.077 0.000 2.827 37 K HA 0.331 4.651 4.320 -0.000 0.000 0.186 37 K C -2.319 174.299 176.600 0.029 0.000 1.093 37 K CA -1.582 54.726 56.287 0.035 0.000 0.993 37 K CB 1.041 33.556 32.500 0.026 0.000 1.199 37 K HN 0.030 nan 8.250 nan 0.000 0.598 38 P HA -0.124 nan 4.420 nan 0.000 0.216 38 P C -0.436 176.762 177.300 -0.171 0.000 1.150 38 P CA 0.622 63.696 63.100 -0.043 0.000 0.837 38 P CB 0.330 32.079 31.700 0.082 0.000 0.786 39 V N -0.691 119.174 119.914 -0.082 0.000 2.444 39 V HA 0.686 4.806 4.120 -0.000 0.000 0.294 39 V C -0.131 175.961 176.094 -0.004 0.000 1.022 39 V CA -0.898 61.353 62.300 -0.082 0.000 0.850 39 V CB 1.358 33.147 31.823 -0.057 0.000 0.992 39 V HN -0.009 nan 8.190 nan 0.000 0.426 40 A N 3.628 126.427 122.820 -0.036 0.000 2.435 40 A HA 0.962 5.281 4.320 -0.000 0.000 0.304 40 A C -0.495 177.131 177.584 0.070 0.000 1.064 40 A CA -0.566 51.478 52.037 0.013 0.000 0.727 40 A CB 2.056 21.039 19.000 -0.030 0.000 1.284 40 A HN 0.704 nan 8.150 nan 0.000 0.415 41 S N -0.325 115.436 115.700 0.102 0.000 2.548 41 S HA 0.810 5.280 4.470 -0.000 0.000 0.276 41 S C -0.255 174.387 174.600 0.070 0.000 1.129 41 S CA 0.035 58.317 58.200 0.137 0.000 0.931 41 S CB 1.736 65.034 63.200 0.164 0.000 1.068 41 S HN 2.458 nan 8.310 nan 0.000 0.480 42 G N 2.485 111.319 108.800 0.056 0.000 3.238 42 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.684 42 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.684 42 G C -0.699 174.196 174.900 -0.008 0.000 1.156 42 G CA -0.912 44.201 45.100 0.022 0.000 1.048 42 G HN 0.716 nan 8.290 nan 0.000 0.462 43 Q N 1.074 120.863 119.800 -0.018 0.000 2.361 43 Q HA 0.473 4.813 4.340 -0.000 0.000 0.276 43 Q C 1.438 177.381 176.000 -0.094 0.000 1.022 43 Q CA 0.378 56.149 55.803 -0.054 0.000 0.898 43 Q CB 0.470 29.184 28.738 -0.040 0.000 1.246 43 Q HN 1.310 nan 8.270 nan 0.000 0.410 44 S N 2.381 117.974 115.700 -0.179 0.000 2.589 44 S HA -0.006 4.464 4.470 -0.000 0.000 0.265 44 S C 0.702 175.155 174.600 -0.244 0.000 1.342 44 S CA -0.200 57.819 58.200 -0.302 0.000 1.005 44 S CB 0.997 63.808 63.200 -0.649 0.000 0.909 44 S HN 0.813 nan 8.310 nan 0.000 0.555 45 Q N -0.151 119.534 119.800 -0.192 0.000 2.297 45 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 45 Q C 0.929 176.961 176.000 0.054 0.000 0.962 45 Q CA 1.218 57.015 55.803 -0.011 0.000 0.879 45 Q CB -0.267 28.542 28.738 0.118 0.000 0.947 45 Q HN 0.977 nan 8.270 nan 0.000 0.462 46 F N -2.098 117.867 119.950 0.026 0.000 2.706 46 F HA 0.428 4.955 4.527 -0.000 0.000 0.313 46 F C 0.383 176.198 175.800 0.025 0.000 1.096 46 F CA -0.542 57.473 58.000 0.024 0.000 1.219 46 F CB 0.374 39.390 39.000 0.027 0.000 1.051 46 F HN -0.145 nan 8.300 nan 0.000 0.568 47 S N -1.058 114.544 115.700 -0.163 0.000 2.672 47 S HA 0.332 4.802 4.470 -0.000 0.000 0.271 47 S C 0.193 174.737 174.600 -0.093 0.000 1.171 47 S CA -0.691 57.468 58.200 -0.069 0.000 0.817 47 S CB 1.221 64.395 63.200 -0.043 0.000 1.150 47 S HN 0.006 nan 8.310 nan 0.000 0.478 48 E N -0.085 120.089 120.200 -0.044 0.000 2.358 48 E HA 0.185 4.535 4.350 -0.000 0.000 0.195 48 E C 0.216 176.781 176.600 -0.058 0.000 1.010 48 E CA 0.378 56.753 56.400 -0.040 0.000 0.856 48 E CB -0.436 29.254 29.700 -0.017 0.000 0.795 48 E HN 0.445 nan 8.360 nan 0.000 0.504 49 L N 0.239 121.417 121.223 -0.074 0.000 2.453 49 L HA 0.050 4.390 4.340 -0.000 0.000 0.261 49 L C 0.427 177.233 176.870 -0.107 0.000 1.179 49 L CA -0.100 54.696 54.840 -0.074 0.000 0.813 49 L CB 0.537 42.571 42.059 -0.043 0.000 1.110 49 L HN -0.052 nan 8.230 nan 0.000 0.466 50 C N 0.921 120.173 119.300 -0.080 0.000 2.652 50 C HA 0.014 4.474 4.460 -0.000 0.000 0.412 50 C C 2.142 177.080 174.990 -0.087 0.000 1.294 50 C CA -0.387 58.588 59.018 -0.071 0.000 2.127 50 C CB 0.149 27.863 27.740 -0.044 0.000 2.691 50 C HN 0.959 nan 8.230 nan 0.000 0.615 51 E N 0.967 121.115 120.200 -0.085 0.000 2.070 51 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 51 E C 1.180 177.769 176.600 -0.018 0.000 1.004 51 E CA 1.972 58.325 56.400 -0.079 0.000 0.805 51 E CB 0.023 29.699 29.700 -0.039 0.000 0.744 51 E HN 0.697 nan 8.360 nan 0.000 0.451 52 D N -0.153 120.248 120.400 0.001 0.000 2.178 52 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 52 D C 2.077 178.393 176.300 0.028 0.000 0.974 52 D CA 0.718 54.732 54.000 0.023 0.000 0.841 52 D CB -0.150 40.666 40.800 0.025 0.000 0.953 52 D HN 0.121 nan 8.370 nan 0.000 0.478 53 V N 1.645 121.567 119.914 0.013 0.000 2.295 53 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 53 V C 2.423 178.543 176.094 0.044 0.000 1.049 53 V CA 1.473 63.787 62.300 0.024 0.000 1.024 53 V CB -0.331 31.494 31.823 0.003 0.000 0.648 53 V HN 0.119 nan 8.190 nan 0.000 0.447 54 E N 0.367 120.590 120.200 0.038 0.000 2.085 54 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 54 E C 2.470 179.158 176.600 0.146 0.000 0.994 54 E CA 1.699 58.167 56.400 0.114 0.000 0.801 54 E CB -0.408 29.333 29.700 0.069 0.000 0.743 54 E HN 0.572 nan 8.360 nan 0.000 0.453 55 S N 0.857 116.624 115.700 0.111 0.000 2.368 55 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 55 S C 2.156 176.796 174.600 0.067 0.000 1.030 55 S CA 0.793 59.053 58.200 0.101 0.000 0.999 55 S CB -0.185 63.064 63.200 0.081 0.000 0.844 55 S HN 0.199 nan 8.310 nan 0.000 0.459 56 I N 1.338 121.950 120.570 0.069 0.000 2.252 56 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 56 I C 2.032 178.241 176.117 0.152 0.000 1.102 56 I CA 1.010 62.374 61.300 0.106 0.000 1.385 56 I CB -0.379 37.704 38.000 0.139 0.000 1.064 56 I HN 0.217 nan 8.210 nan 0.000 0.414 57 L N 0.429 121.687 121.223 0.057 0.000 2.046 57 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 57 L C 2.323 179.084 176.870 -0.182 0.000 1.077 57 L CA 1.690 56.450 54.840 -0.133 0.000 0.747 57 L CB -0.796 41.010 42.059 -0.422 0.000 0.896 57 L HN 0.351 nan 8.230 nan 0.000 0.432 58 N N 0.306 118.990 118.700 -0.026 0.000 2.142 58 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 58 N C 1.810 177.345 175.510 0.042 0.000 1.023 58 N CA 1.366 54.460 53.050 0.074 0.000 0.852 58 N CB -0.041 38.521 38.487 0.125 0.000 0.998 58 N HN 0.264 nan 8.380 nan 0.000 0.424 59 A N -0.877 121.939 122.820 -0.007 0.000 1.978 59 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 59 A C 1.227 178.706 177.584 -0.176 0.000 1.170 59 A CA 1.130 53.095 52.037 -0.121 0.000 0.636 59 A CB -0.812 18.053 19.000 -0.225 0.000 0.810 59 A HN 0.525 nan 8.150 nan 0.000 0.448 60 Y N -0.807 119.527 120.300 0.058 0.000 2.468 60 Y HA 0.207 4.756 4.550 -0.000 0.000 0.268 60 Y C 0.513 176.418 175.900 0.009 0.000 1.177 60 Y CA 0.022 58.163 58.100 0.068 0.000 1.265 60 Y CB -0.076 38.498 38.460 0.189 0.000 1.103 60 Y HN 0.316 nan 8.280 nan 0.000 0.522 61 K N 0.513 120.996 120.400 0.138 0.000 3.035 61 K HA -0.293 4.026 4.320 -0.000 0.000 0.262 61 K C -0.732 175.986 176.600 0.198 0.000 1.024 61 K CA 0.998 57.373 56.287 0.146 0.000 0.748 61 K CB -2.077 30.477 32.500 0.091 0.000 1.247 61 K HN 0.631 nan 8.250 nan 0.000 0.482 62 H N -1.855 117.279 119.070 0.106 0.000 2.713 62 H HA -0.191 4.365 4.556 -0.000 0.000 0.311 62 H C 1.442 176.759 175.328 -0.018 0.000 1.175 62 H CA 1.617 57.709 56.048 0.074 0.000 1.143 62 H CB -0.659 29.141 29.762 0.063 0.000 1.434 62 H HN 0.557 nan 8.280 nan 0.000 0.418 63 K N 0.004 120.356 120.400 -0.081 0.000 2.305 63 K HA 0.035 4.355 4.320 -0.000 0.000 0.199 63 K C 0.068 176.335 176.600 -0.556 0.000 1.047 63 K CA 0.648 56.713 56.287 -0.370 0.000 0.976 63 K CB 0.411 32.550 32.500 -0.602 0.000 0.765 63 K HN 0.014 nan 8.250 nan 0.000 0.474 64 F N 0.355 120.294 119.950 -0.019 0.000 2.556 64 F HA 0.236 4.763 4.527 -0.000 0.000 0.327 64 F C 0.577 176.383 175.800 0.010 0.000 1.059 64 F CA -1.075 56.897 58.000 -0.047 0.000 0.953 64 F CB 1.454 40.370 39.000 -0.140 0.000 1.227 64 F HN -0.154 nan 8.300 nan 0.000 0.478 65 T N -1.598 113.097 114.554 0.234 0.000 2.902 65 T HA 0.582 4.931 4.350 -0.000 0.000 0.280 65 T C 0.994 175.780 174.700 0.143 0.000 0.992 65 T CA -0.192 62.010 62.100 0.171 0.000 1.015 65 T CB 1.514 70.461 68.868 0.131 0.000 1.044 65 T HN 0.704 nan 8.240 nan 0.000 0.520 66 A N 1.003 123.897 122.820 0.125 0.000 1.933 66 A HA 0.202 4.522 4.320 -0.000 0.000 0.218 66 A C 2.591 180.225 177.584 0.082 0.000 1.175 66 A CA 1.705 53.796 52.037 0.091 0.000 0.628 66 A CB -1.505 17.540 19.000 0.075 0.000 0.814 66 A HN 1.265 nan 8.150 nan 0.000 0.444 67 A N -0.532 122.339 122.820 0.085 0.000 2.015 67 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 67 A C 1.903 179.594 177.584 0.178 0.000 1.163 67 A CA 1.956 54.051 52.037 0.095 0.000 0.646 67 A CB -0.371 18.674 19.000 0.075 0.000 0.806 67 A HN 0.555 nan 8.150 nan 0.000 0.448 68 E N 0.338 120.621 120.200 0.137 0.000 2.072 68 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 68 E C 1.693 178.353 176.600 0.100 0.000 0.985 68 E CA 1.659 58.107 56.400 0.080 0.000 0.801 68 E CB -0.309 29.414 29.700 0.038 0.000 0.750 68 E HN 0.779 nan 8.360 nan 0.000 0.452 69 I N -1.996 118.653 120.570 0.132 0.000 3.462 69 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 69 I C 0.315 176.605 176.117 0.289 0.000 1.236 69 I CA 0.037 61.424 61.300 0.145 0.000 1.418 69 I CB 0.245 38.265 38.000 0.034 0.000 1.102 69 I HN -0.095 nan 8.210 nan 0.000 0.441 70 N N 0.002 118.811 118.700 0.181 0.000 2.269 70 N HA 0.386 5.126 4.740 -0.000 0.000 0.304 70 N C -0.185 175.109 175.510 -0.359 0.000 1.072 70 N CA -0.720 52.294 53.050 -0.060 0.000 0.802 70 N CB 2.074 40.520 38.487 -0.069 0.000 1.348 70 N HN 0.145 nan 8.380 nan 0.000 0.484 71 L N 3.085 123.892 121.223 -0.693 0.000 2.445 71 L HA 0.605 4.945 4.340 -0.000 0.000 0.207 71 L C -0.455 176.144 176.870 -0.451 0.000 1.053 71 L CA 0.904 55.280 54.840 -0.774 0.000 0.841 71 L CB 0.206 41.579 42.059 -1.142 0.000 1.074 71 L HN 0.611 nan 8.230 nan 0.000 0.479 72 I N -0.365 119.952 120.570 -0.420 0.000 2.466 72 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 72 I C -0.702 175.099 176.117 -0.528 0.000 1.026 72 I CA -0.405 60.617 61.300 -0.463 0.000 1.078 72 I CB 1.929 39.671 38.000 -0.430 0.000 1.249 72 I HN -0.099 nan 8.210 nan 0.000 0.429 73 S N 5.942 121.259 115.700 -0.639 0.000 2.557 73 S HA 0.769 5.239 4.470 -0.000 0.000 0.291 73 S C -1.311 172.901 174.600 -0.647 0.000 1.116 73 S CA -0.360 57.537 58.200 -0.505 0.000 0.992 73 S CB 0.748 63.792 63.200 -0.260 0.000 1.028 73 S HN 0.316 nan 8.310 nan 0.000 0.484 74 F N 3.289 123.214 119.950 -0.042 0.000 2.532 74 F HA 0.526 5.053 4.527 -0.000 0.000 0.321 74 F C 1.336 177.117 175.800 -0.032 0.000 1.089 74 F CA -1.084 56.895 58.000 -0.036 0.000 0.926 74 F CB 1.535 40.516 39.000 -0.031 0.000 1.168 74 F HN 0.480 nan 8.300 nan 0.000 0.459 75 N N 0.301 119.094 118.700 0.154 0.000 2.171 75 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 75 N C 0.187 175.734 175.510 0.063 0.000 1.021 75 N CA 0.819 53.911 53.050 0.070 0.000 0.854 75 N CB -0.024 38.488 38.487 0.041 0.000 0.994 75 N HN 0.645 nan 8.380 nan 0.000 0.426 76 Q N 0.120 119.961 119.800 0.068 0.000 2.314 76 Q HA 0.383 4.723 4.340 -0.000 0.000 0.258 76 Q C -0.365 175.654 176.000 0.032 0.000 0.954 76 Q CA -0.290 55.530 55.803 0.028 0.000 0.890 76 Q CB 0.958 29.693 28.738 -0.006 0.000 1.210 76 Q HN 0.166 nan 8.270 nan 0.000 0.410 77 A N 3.330 126.161 122.820 0.018 0.000 3.118 77 A HA 0.380 4.700 4.320 -0.000 0.000 0.256 77 A C 0.018 177.606 177.584 0.006 0.000 1.667 77 A CA -0.357 51.693 52.037 0.022 0.000 1.338 77 A CB -0.675 18.336 19.000 0.018 0.000 1.127 77 A HN 0.476 nan 8.150 nan 0.000 0.634 78 V N -3.069 116.839 119.914 -0.009 0.000 3.164 78 V HA 0.914 5.034 4.120 -0.000 0.000 0.313 78 V C 0.442 176.515 176.094 -0.034 0.000 1.188 78 V CA -0.921 61.361 62.300 -0.031 0.000 1.058 78 V CB 0.864 32.650 31.823 -0.062 0.000 1.110 78 V HN 1.016 nan 8.190 nan 0.000 0.453 79 A N 2.050 124.849 122.820 -0.035 0.000 2.561 79 A HA 0.361 4.680 4.320 -0.000 0.000 0.251 79 A C -0.866 176.676 177.584 -0.070 0.000 1.062 79 A CA -0.037 52.006 52.037 0.009 0.000 0.761 79 A CB -0.606 18.428 19.000 0.057 0.000 0.986 79 A HN 0.861 nan 8.150 nan 0.000 0.510 80 P HA -0.242 nan 4.420 nan 0.000 0.218 80 P C 1.154 178.283 177.300 -0.285 0.000 1.148 80 P CA 1.883 64.894 63.100 -0.148 0.000 0.822 80 P CB -0.242 31.568 31.700 0.184 0.000 0.784 81 H N 0.007 119.012 119.070 -0.109 0.000 2.457 81 H HA 0.010 4.566 4.556 -0.000 0.000 0.294 81 H C 1.898 177.134 175.328 -0.154 0.000 1.064 81 H CA 0.726 56.718 56.048 -0.093 0.000 1.330 81 H CB -1.108 28.652 29.762 -0.003 0.000 1.395 81 H HN 0.138 nan 8.280 nan 0.000 0.541 82 I N 0.384 120.447 120.570 -0.845 0.000 2.202 82 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 82 I C 2.631 178.495 176.117 -0.421 0.000 1.091 82 I CA 1.056 61.970 61.300 -0.643 0.000 1.368 82 I CB -0.192 37.517 38.000 -0.483 0.000 1.058 82 I HN 0.176 nan 8.210 nan 0.000 0.410 83 I N 0.970 121.245 120.570 -0.492 0.000 2.493 83 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 83 I C 2.425 178.226 176.117 -0.526 0.000 1.160 83 I CA 1.245 62.245 61.300 -0.499 0.000 1.445 83 I CB -0.350 37.339 38.000 -0.519 0.000 1.086 83 I HN 0.129 nan 8.210 nan 0.000 0.433 84 A N 0.517 122.955 122.820 -0.637 0.000 1.877 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 84 A C 2.513 180.053 177.584 -0.073 0.000 1.186 84 A CA 1.738 53.654 52.037 -0.201 0.000 0.620 84 A CB -1.322 17.653 19.000 -0.041 0.000 0.822 84 A HN 0.495 nan 8.150 nan 0.000 0.443 85 A N -0.493 122.259 122.820 -0.112 0.000 1.933 85 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 85 A C 2.055 179.605 177.584 -0.055 0.000 1.175 85 A CA 1.699 53.702 52.037 -0.056 0.000 0.628 85 A CB -0.304 18.659 19.000 -0.061 0.000 0.814 85 A HN 0.385 nan 8.150 nan 0.000 0.444 86 K N -0.345 120.000 120.400 -0.092 0.000 2.217 86 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 86 K C 1.554 178.137 176.600 -0.029 0.000 1.051 86 K CA 1.623 57.872 56.287 -0.063 0.000 0.952 86 K CB -0.428 32.022 32.500 -0.085 0.000 0.736 86 K HN 0.690 nan 8.250 nan 0.000 0.453 87 T N -1.980 112.567 114.554 -0.013 0.000 3.134 87 T HA 0.223 4.573 4.350 -0.000 0.000 0.260 87 T C 0.154 174.882 174.700 0.047 0.000 1.027 87 T CA -0.432 61.688 62.100 0.034 0.000 0.913 87 T CB -0.035 68.883 68.868 0.084 0.000 1.046 87 T HN 0.091 nan 8.240 nan 0.000 0.553 88 K N 0.320 120.739 120.400 0.033 0.000 3.071 88 K HA -0.110 4.210 4.320 -0.000 0.000 0.265 88 K C -0.722 175.909 176.600 0.052 0.000 1.060 88 K CA 0.168 56.477 56.287 0.035 0.000 0.767 88 K CB -2.041 30.473 32.500 0.024 0.000 1.241 88 K HN 0.407 nan 8.250 nan 0.000 0.486 89 V N 1.297 121.262 119.914 0.085 0.000 2.398 89 V HA 0.188 4.308 4.120 -0.000 0.000 0.286 89 V C 0.253 176.409 176.094 0.102 0.000 1.026 89 V CA -0.631 61.736 62.300 0.110 0.000 0.868 89 V CB 1.721 33.680 31.823 0.227 0.000 0.982 89 V HN 0.115 nan 8.190 nan 0.000 0.443 90 D N 5.150 125.590 120.400 0.067 0.000 2.373 90 D HA 0.380 5.020 4.640 -0.000 0.000 0.227 90 D C -0.142 176.183 176.300 0.042 0.000 1.091 90 D CA -0.114 53.924 54.000 0.063 0.000 0.840 90 D CB 2.002 42.834 40.800 0.053 0.000 1.060 90 D HN 0.387 nan 8.370 nan 0.000 0.502 91 I N 2.171 122.770 120.570 0.049 0.000 2.278 91 I HA -0.013 4.157 4.170 -0.000 0.000 0.296 91 I C 0.878 176.974 176.117 -0.033 0.000 1.121 91 I CA -0.012 61.271 61.300 -0.029 0.000 1.267 91 I CB 0.386 38.353 38.000 -0.056 0.000 1.447 91 I HN 0.079 nan 8.210 nan 0.000 0.509 92 S N 6.400 122.079 115.700 -0.036 0.000 2.480 92 S HA 0.347 4.817 4.470 -0.000 0.000 0.286 92 S C 1.415 176.022 174.600 0.011 0.000 1.180 92 S CA -0.805 57.401 58.200 0.009 0.000 1.075 92 S CB 0.944 64.155 63.200 0.019 0.000 0.996 92 S HN 0.447 nan 8.310 nan 0.000 0.487 93 I N 3.450 124.057 120.570 0.062 0.000 2.208 93 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 93 I C 2.545 178.701 176.117 0.064 0.000 1.097 93 I CA 1.403 62.758 61.300 0.091 0.000 1.363 93 I CB -1.405 36.653 38.000 0.096 0.000 1.051 93 I HN 0.739 nan 8.210 nan 0.000 0.413 94 E N 1.694 121.925 120.200 0.051 0.000 2.077 94 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 94 E C 1.881 178.502 176.600 0.033 0.000 0.989 94 E CA 1.493 57.917 56.400 0.039 0.000 0.800 94 E CB -0.171 29.550 29.700 0.035 0.000 0.746 94 E HN 0.365 nan 8.360 nan 0.000 0.452 95 N N -0.179 118.535 118.700 0.023 0.000 2.188 95 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 95 N C 1.850 177.382 175.510 0.037 0.000 1.018 95 N CA 0.933 53.992 53.050 0.015 0.000 0.858 95 N CB -0.236 38.240 38.487 -0.018 0.000 0.989 95 N HN 0.237 nan 8.380 nan 0.000 0.426 96 L N 0.930 122.168 121.223 0.026 0.000 2.056 96 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 96 L C 2.443 179.401 176.870 0.148 0.000 1.078 96 L CA 0.994 55.879 54.840 0.076 0.000 0.749 96 L CB -0.321 41.758 42.059 0.035 0.000 0.901 96 L HN 0.154 nan 8.230 nan 0.000 0.433 97 K N 0.226 120.685 120.400 0.099 0.000 2.057 97 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 97 K C 2.115 178.721 176.600 0.010 0.000 1.049 97 K CA 1.587 57.914 56.287 0.067 0.000 0.931 97 K CB -0.001 32.528 32.500 0.048 0.000 0.714 97 K HN 0.350 nan 8.250 nan 0.000 0.440 98 Q N -0.534 119.279 119.800 0.023 0.000 2.084 98 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 98 Q C 1.967 177.967 176.000 -0.001 0.000 0.978 98 Q CA 1.675 57.472 55.803 -0.010 0.000 0.844 98 Q CB -0.193 28.554 28.738 0.014 0.000 0.898 98 Q HN 0.327 nan 8.270 nan 0.000 0.426 99 F N 1.014 120.916 119.950 -0.079 0.000 2.126 99 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 99 F C 1.739 177.478 175.800 -0.102 0.000 1.096 99 F CA 1.307 59.259 58.000 -0.079 0.000 1.255 99 F CB -0.052 38.911 39.000 -0.061 0.000 0.997 99 F HN -0.035 nan 8.300 nan 0.000 0.479 100 I N 0.166 120.675 120.570 -0.102 0.000 2.193 100 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 100 I C 2.241 178.097 176.117 -0.434 0.000 1.084 100 I CA 1.473 62.652 61.300 -0.201 0.000 1.365 100 I CB -0.608 37.416 38.000 0.038 0.000 1.064 100 I HN 0.091 nan 8.210 nan 0.000 0.410 101 E N 0.706 120.568 120.200 -0.563 0.000 2.204 101 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 101 E C 1.359 177.510 176.600 -0.749 0.000 0.990 101 E CA 0.969 56.702 56.400 -1.113 0.000 0.821 101 E CB -0.129 29.172 29.700 -0.665 0.000 0.750 101 E HN 0.429 nan 8.360 nan 0.000 0.477 102 D N 0.594 120.750 120.400 -0.407 0.000 2.309 102 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 102 D C 1.467 177.633 176.300 -0.223 0.000 0.968 102 D CA 0.747 54.593 54.000 -0.257 0.000 0.882 102 D CB 0.101 40.787 40.800 -0.189 0.000 0.918 102 D HN 0.004 nan 8.370 nan 0.000 0.503 103 K N -0.009 120.233 120.400 -0.264 0.000 2.366 103 K HA -0.042 4.277 4.320 -0.000 0.000 0.198 103 K C 1.455 178.095 176.600 0.067 0.000 1.044 103 K CA 0.253 56.464 56.287 -0.126 0.000 0.973 103 K CB -0.323 32.091 32.500 -0.143 0.000 0.767 103 K HN 0.299 nan 8.250 nan 0.000 0.475 104 Y N 2.020 122.258 120.300 -0.103 0.000 2.483 104 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 104 Y C 1.559 177.421 175.900 -0.063 0.000 1.143 104 Y CA 0.515 58.568 58.100 -0.079 0.000 1.289 104 Y CB -1.068 37.354 38.460 -0.064 0.000 0.983 104 Y HN 0.271 nan 8.280 nan 0.000 0.556 105 N N 0.136 118.888 118.700 0.086 0.000 2.322 105 N HA -0.056 4.684 4.740 -0.000 0.000 0.194 105 N C 0.019 175.540 175.510 0.018 0.000 1.126 105 N CA 0.085 53.158 53.050 0.039 0.000 0.845 105 N CB -0.286 38.211 38.487 0.017 0.000 0.976 105 N HN 0.320 nan 8.380 nan 0.000 0.475 106 Q N 0.105 119.914 119.800 0.015 0.000 2.312 106 Q HA 0.108 4.448 4.340 -0.000 0.000 0.236 106 Q C -0.900 175.104 176.000 0.006 0.000 0.965 106 Q CA -0.547 55.259 55.803 0.006 0.000 0.894 106 Q CB 0.792 29.526 28.738 -0.007 0.000 1.225 106 Q HN 0.089 nan 8.270 nan 0.000 0.478 107 D N 2.034 122.442 120.400 0.013 0.000 2.508 107 D HA 0.226 4.866 4.640 -0.000 0.000 0.224 107 D C -1.377 174.933 176.300 0.016 0.000 1.171 107 D CA 0.161 54.167 54.000 0.011 0.000 1.006 107 D CB -0.543 40.266 40.800 0.015 0.000 1.073 107 D HN 0.262 nan 8.370 nan 0.000 0.513 108 L N 2.123 123.344 121.223 -0.003 0.000 2.401 108 L HA 0.380 4.720 4.340 -0.000 0.000 0.266 108 L C 0.843 177.693 176.870 -0.034 0.000 0.991 108 L CA -0.859 53.975 54.840 -0.010 0.000 0.818 108 L CB 2.330 44.367 42.059 -0.036 0.000 1.321 108 L HN -0.038 nan 8.230 nan 0.000 0.413 109 D N 1.853 122.240 120.400 -0.022 0.000 2.240 109 D HA 0.260 4.900 4.640 -0.000 0.000 0.206 109 D C 0.277 176.533 176.300 -0.074 0.000 0.963 109 D CA 1.305 55.285 54.000 -0.034 0.000 0.863 109 D CB 0.991 41.791 40.800 0.001 0.000 0.973 109 D HN 0.252 nan 8.370 nan 0.000 0.501 110 I N 0.936 121.444 120.570 -0.103 0.000 2.569 110 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 110 I C -1.368 174.564 176.117 -0.308 0.000 1.088 110 I CA -0.982 60.185 61.300 -0.222 0.000 1.047 110 I CB 3.005 40.839 38.000 -0.276 0.000 1.237 110 I HN -0.243 nan 8.210 nan 0.000 0.421 111 L N 6.748 127.771 121.223 -0.334 0.000 2.343 111 L HA 0.612 4.951 4.340 -0.000 0.000 0.278 111 L C -1.456 175.286 176.870 -0.214 0.000 0.996 111 L CA 0.043 54.743 54.840 -0.234 0.000 0.831 111 L CB 0.993 42.983 42.059 -0.114 0.000 1.232 111 L HN 0.238 nan 8.230 nan 0.000 0.413 112 F N 5.575 125.592 119.950 0.112 0.000 2.422 112 F HA 0.606 5.133 4.527 -0.000 0.000 0.333 112 F C -0.121 175.686 175.800 0.011 0.000 1.095 112 F CA -0.497 57.573 58.000 0.116 0.000 1.038 112 F CB 1.338 40.397 39.000 0.098 0.000 1.156 112 F HN 0.193 nan 8.300 nan 0.000 0.483 113 I N 1.658 122.298 120.570 0.117 0.000 2.448 113 I HA 0.191 4.361 4.170 -0.000 0.000 0.281 113 I C -0.390 175.507 176.117 -0.367 0.000 1.027 113 I CA -0.465 60.740 61.300 -0.158 0.000 1.111 113 I CB 1.589 39.417 38.000 -0.286 0.000 1.236 113 I HN 0.549 nan 8.210 nan 0.000 0.452 114 E N 4.796 124.878 120.200 -0.196 0.000 2.194 114 E HA 0.502 4.852 4.350 -0.000 0.000 0.284 114 E C 0.429 176.909 176.600 -0.199 0.000 1.035 114 E CA -0.394 55.908 56.400 -0.163 0.000 0.836 114 E CB 0.922 30.594 29.700 -0.046 0.000 1.070 114 E HN 0.767 nan 8.360 nan 0.000 0.401 115 G N 2.605 111.308 108.800 -0.161 0.000 2.588 115 G HA2 0.414 4.373 3.960 -0.000 0.000 0.278 115 G HA3 0.414 4.373 3.960 -0.000 0.000 0.278 115 G C -0.694 174.305 174.900 0.164 0.000 1.307 115 G CA -0.144 45.024 45.100 0.114 0.000 1.016 115 G HN 0.610 nan 8.290 nan 0.000 0.503 116 A N -0.162 122.816 122.820 0.264 0.000 2.412 116 A HA 0.701 5.021 4.320 -0.000 0.000 0.334 116 A C 1.022 178.713 177.584 0.177 0.000 1.419 116 A CA 0.733 52.906 52.037 0.227 0.000 0.930 116 A CB -0.474 18.723 19.000 0.330 0.000 1.149 116 A HN 2.519 nan 8.150 nan 0.000 0.515 117 G N 1.943 110.816 108.800 0.122 0.000 2.514 117 G HA2 0.144 4.104 3.960 -0.000 0.000 0.265 117 G HA3 0.144 4.104 3.960 -0.000 0.000 0.265 117 G C 0.744 175.680 174.900 0.060 0.000 1.150 117 G CA 0.126 45.271 45.100 0.075 0.000 0.959 117 G HN 1.835 nan 8.290 nan 0.000 0.556 118 G N -1.533 107.276 108.800 0.015 0.000 2.557 118 G HA2 0.607 4.566 3.960 -0.000 0.000 0.292 118 G HA3 0.607 4.566 3.960 -0.000 0.000 0.292 118 G C 1.143 176.025 174.900 -0.030 0.000 1.237 118 G CA 0.410 45.502 45.100 -0.013 0.000 0.978 118 G HN 1.389 nan 8.290 nan 0.000 0.498 119 L N -0.713 120.480 121.223 -0.050 0.000 2.046 119 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 119 L C 2.052 178.829 176.870 -0.154 0.000 1.077 119 L CA 1.594 56.380 54.840 -0.090 0.000 0.747 119 L CB -0.364 41.648 42.059 -0.078 0.000 0.896 119 L HN 0.419 nan 8.230 nan 0.000 0.432 120 L N -0.433 120.708 121.223 -0.137 0.000 2.848 120 L HA 0.169 4.508 4.340 -0.000 0.000 0.240 120 L C 0.225 176.997 176.870 -0.163 0.000 1.232 120 L CA -0.380 54.362 54.840 -0.163 0.000 1.031 120 L CB -0.689 41.294 42.059 -0.127 0.000 1.338 120 L HN 0.016 nan 8.230 nan 0.000 0.509 121 T N 2.348 116.811 114.554 -0.152 0.000 2.867 121 T HA 0.111 4.461 4.350 -0.000 0.000 0.297 121 T C -2.245 172.336 174.700 -0.199 0.000 0.989 121 T CA -0.649 61.383 62.100 -0.113 0.000 1.159 121 T CB 0.526 69.370 68.868 -0.041 0.000 0.928 121 T HN -0.011 nan 8.240 nan 0.000 0.538 122 P HA 0.148 nan 4.420 nan 0.000 0.271 122 P C -0.156 177.115 177.300 -0.049 0.000 1.218 122 P CA -0.302 62.629 63.100 -0.282 0.000 0.780 122 P CB 0.407 31.725 31.700 -0.637 0.000 0.901 123 Y N 0.003 120.218 120.300 -0.142 0.000 2.458 123 Y HA 0.200 4.750 4.550 -0.000 0.000 0.254 123 Y C 1.268 177.142 175.900 -0.043 0.000 1.120 123 Y CA 0.156 58.231 58.100 -0.042 0.000 1.282 123 Y CB 0.038 38.471 38.460 -0.045 0.000 1.109 123 Y HN 0.416 nan 8.280 nan 0.000 0.526 124 S N -1.615 114.065 115.700 -0.034 0.000 2.724 124 S HA 0.155 4.625 4.470 -0.000 0.000 0.278 124 S C -0.106 174.398 174.600 -0.159 0.000 1.190 124 S CA -0.269 57.910 58.200 -0.034 0.000 0.860 124 S CB 0.963 64.087 63.200 -0.127 0.000 1.206 124 S HN 0.043 nan 8.310 nan 0.000 0.507 125 D N 0.279 120.700 120.400 0.035 0.000 2.378 125 D HA -0.056 4.584 4.640 -0.000 0.000 0.227 125 D C 1.071 177.410 176.300 0.065 0.000 1.012 125 D CA 1.322 55.349 54.000 0.045 0.000 0.905 125 D CB -0.650 40.232 40.800 0.136 0.000 0.895 125 D HN 0.844 nan 8.370 nan 0.000 0.532 126 H N -1.751 117.297 119.070 -0.036 0.000 3.540 126 H HA 0.214 4.770 4.556 -0.000 0.000 0.259 126 H C -0.346 174.957 175.328 -0.042 0.000 1.197 126 H CA -0.014 56.014 56.048 -0.033 0.000 1.136 126 H CB -0.105 29.651 29.762 -0.010 0.000 1.605 126 H HN 0.098 nan 8.280 nan 0.000 0.657 127 T N -0.094 114.218 114.554 -0.403 0.000 2.896 127 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 127 T C -0.050 174.489 174.700 -0.268 0.000 1.108 127 T CA -0.272 61.650 62.100 -0.297 0.000 1.004 127 T CB 2.950 71.635 68.868 -0.305 0.000 1.159 127 T HN 0.373 nan 8.240 nan 0.000 0.499 128 T N -1.513 112.861 114.554 -0.299 0.000 2.831 128 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 128 T C 0.989 175.296 174.700 -0.655 0.000 1.070 128 T CA -0.729 61.115 62.100 -0.426 0.000 1.010 128 T CB 1.791 70.467 68.868 -0.319 0.000 1.264 128 T HN 0.679 nan 8.240 nan 0.000 0.532 129 Q N -0.686 118.622 119.800 -0.819 0.000 2.181 129 Q HA -0.074 4.266 4.340 -0.000 0.000 0.205 129 Q C 1.948 177.661 176.000 -0.478 0.000 0.980 129 Q CA 1.480 56.800 55.803 -0.805 0.000 0.862 129 Q CB -0.412 28.041 28.738 -0.474 0.000 0.905 129 Q HN 0.640 nan 8.270 nan 0.000 0.429 130 L N 0.855 121.846 121.223 -0.387 0.000 2.127 130 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 130 L C 1.377 178.068 176.870 -0.298 0.000 1.089 130 L CA 1.975 56.612 54.840 -0.339 0.000 0.757 130 L CB -0.438 41.414 42.059 -0.344 0.000 0.899 130 L HN 0.224 nan 8.230 nan 0.000 0.434 131 D N -0.613 119.630 120.400 -0.262 0.000 2.144 131 D HA -0.181 4.458 4.640 -0.000 0.000 0.199 131 D C 2.144 178.381 176.300 -0.105 0.000 0.984 131 D CA 1.524 55.427 54.000 -0.162 0.000 0.834 131 D CB -0.039 40.689 40.800 -0.120 0.000 0.955 131 D HN 0.372 nan 8.370 nan 0.000 0.465 132 L N 1.010 122.174 121.223 -0.099 0.000 2.044 132 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 132 L C 2.186 178.978 176.870 -0.131 0.000 1.075 132 L CA 1.200 56.032 54.840 -0.014 0.000 0.747 132 L CB -0.513 41.650 42.059 0.173 0.000 0.903 132 L HN -0.075 nan 8.230 nan 0.000 0.435 133 I N -0.278 120.084 120.570 -0.346 0.000 2.208 133 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 133 I C 2.473 178.490 176.117 -0.167 0.000 1.097 133 I CA 1.561 62.622 61.300 -0.399 0.000 1.363 133 I CB -0.384 37.285 38.000 -0.552 0.000 1.051 133 I HN 0.250 nan 8.210 nan 0.000 0.413 134 K N 1.475 121.792 120.400 -0.138 0.000 2.097 134 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 134 K C 2.012 178.597 176.600 -0.025 0.000 1.049 134 K CA 1.577 57.826 56.287 -0.064 0.000 0.933 134 K CB -0.312 32.150 32.500 -0.064 0.000 0.717 134 K HN 0.295 nan 8.250 nan 0.000 0.442 135 A N 0.256 123.063 122.820 -0.022 0.000 1.930 135 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 135 A C 2.091 179.694 177.584 0.032 0.000 1.175 135 A CA 1.304 53.348 52.037 0.011 0.000 0.627 135 A CB -0.507 18.506 19.000 0.021 0.000 0.815 135 A HN 0.306 nan 8.150 nan 0.000 0.443 136 L N -1.542 119.704 121.223 0.039 0.000 2.179 136 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 136 L C 0.541 177.459 176.870 0.081 0.000 1.096 136 L CA 0.661 55.554 54.840 0.089 0.000 0.779 136 L CB -0.431 41.712 42.059 0.141 0.000 0.922 136 L HN 0.494 nan 8.230 nan 0.000 0.443 137 Q N 0.841 120.665 119.800 0.039 0.000 2.463 137 Q HA -0.198 4.142 4.340 -0.000 0.000 0.299 137 Q C -0.466 175.548 176.000 0.023 0.000 1.353 137 Q CA 0.621 56.441 55.803 0.028 0.000 0.828 137 Q CB -2.024 26.732 28.738 0.029 0.000 1.157 137 Q HN 0.670 nan 8.270 nan 0.000 0.436 138 I N -4.578 116.010 120.570 0.030 0.000 2.957 138 I HA 0.810 4.980 4.170 -0.000 0.000 0.310 138 I C -2.582 173.552 176.117 0.028 0.000 1.063 138 I CA -3.240 58.067 61.300 0.011 0.000 1.033 138 I CB 2.056 40.079 38.000 0.039 0.000 1.230 138 I HN -0.274 nan 8.210 nan 0.000 0.447 139 P HA 0.294 nan 4.420 nan 0.000 0.274 139 P C -0.879 176.529 177.300 0.180 0.000 1.246 139 P CA -0.360 62.784 63.100 0.073 0.000 0.795 139 P CB 1.046 32.779 31.700 0.055 0.000 1.006 140 V N 1.984 122.016 119.914 0.197 0.000 2.581 140 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 140 V C -0.258 175.991 176.094 0.259 0.000 1.041 140 V CA -0.597 61.851 62.300 0.247 0.000 0.907 140 V CB 1.651 33.564 31.823 0.149 0.000 0.994 140 V HN 0.326 nan 8.190 nan 0.000 0.442 141 L N 5.203 126.592 121.223 0.277 0.000 2.319 141 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 141 L C -0.845 176.123 176.870 0.162 0.000 1.005 141 L CA -0.270 54.687 54.840 0.196 0.000 0.828 141 L CB 1.319 43.472 42.059 0.156 0.000 1.227 141 L HN 0.612 nan 8.230 nan 0.000 0.415 142 L N 6.368 127.684 121.223 0.155 0.000 2.275 142 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 142 L C -0.871 176.108 176.870 0.183 0.000 1.046 142 L CA -0.072 54.860 54.840 0.154 0.000 0.805 142 L CB 1.515 43.650 42.059 0.127 0.000 1.193 142 L HN 0.387 nan 8.230 nan 0.000 0.426 143 V N 4.506 124.507 119.914 0.144 0.000 2.370 143 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 143 V C 0.171 176.360 176.094 0.159 0.000 1.029 143 V CA -0.354 62.031 62.300 0.143 0.000 0.870 143 V CB 1.167 33.046 31.823 0.094 0.000 0.984 143 V HN 0.853 nan 8.190 nan 0.000 0.451 144 S N 4.488 120.323 115.700 0.226 0.000 2.456 144 S HA 0.733 5.203 4.470 -0.000 0.000 0.316 144 S C 0.012 174.717 174.600 0.176 0.000 1.089 144 S CA -0.405 57.914 58.200 0.199 0.000 1.101 144 S CB 1.043 64.398 63.200 0.258 0.000 0.995 144 S HN 1.048 nan 8.310 nan 0.000 0.468 145 A N 5.891 128.785 122.820 0.123 0.000 2.362 145 A HA 0.518 4.838 4.320 -0.000 0.000 0.276 145 A C 0.154 177.799 177.584 0.102 0.000 1.153 145 A CA -0.534 51.563 52.037 0.099 0.000 0.813 145 A CB -0.034 19.009 19.000 0.072 0.000 1.081 145 A HN 0.796 nan 8.150 nan 0.000 0.507 146 I N 3.490 124.120 120.570 0.100 0.000 2.379 146 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 146 I C 0.520 176.676 176.117 0.065 0.000 1.063 146 I CA 0.533 61.891 61.300 0.096 0.000 1.351 146 I CB -0.640 37.425 38.000 0.109 0.000 1.410 146 I HN 0.875 nan 8.210 nan 0.000 0.505 147 K N 3.915 124.350 120.400 0.059 0.000 2.658 147 K HA 0.451 4.771 4.320 -0.000 0.000 0.293 147 K C -1.521 175.099 176.600 0.033 0.000 1.026 147 K CA -0.926 55.387 56.287 0.044 0.000 0.871 147 K CB 1.167 33.692 32.500 0.041 0.000 1.524 147 K HN -0.027 nan 8.250 nan 0.000 0.400 148 V N 1.432 121.362 119.914 0.026 0.000 2.557 148 V HA 0.248 4.368 4.120 -0.000 0.000 0.301 148 V C 1.406 177.484 176.094 -0.026 0.000 1.026 148 V CA 1.953 64.258 62.300 0.007 0.000 1.137 148 V CB -0.097 31.734 31.823 0.013 0.000 0.917 148 V HN 1.117 nan 8.190 nan 0.000 0.484 149 G N 3.286 112.042 108.800 -0.074 0.000 2.213 149 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.226 149 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.226 149 G C 1.004 175.752 174.900 -0.253 0.000 0.992 149 G CA 0.559 45.546 45.100 -0.190 0.000 0.632 149 G HN 1.241 nan 8.290 nan 0.000 0.511 150 C N 0.424 119.673 119.300 -0.086 0.000 2.419 150 C HA 0.337 4.797 4.460 -0.000 0.000 0.281 150 C C 2.589 177.536 174.990 -0.071 0.000 1.336 150 C CA 1.243 60.246 59.018 -0.025 0.000 1.770 150 C CB -1.366 26.396 27.740 0.037 0.000 1.929 150 C HN 0.525 nan 8.230 nan 0.000 0.509 151 I N 2.154 122.667 120.570 -0.095 0.000 2.163 151 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 151 I C 2.777 178.823 176.117 -0.118 0.000 1.081 151 I CA 2.210 63.446 61.300 -0.105 0.000 1.353 151 I CB -0.834 37.118 38.000 -0.079 0.000 1.054 151 I HN 0.409 nan 8.210 nan 0.000 0.407 152 N N 0.884 119.494 118.700 -0.150 0.000 2.061 152 N HA -0.261 4.479 4.740 -0.000 0.000 0.193 152 N C 1.896 177.370 175.510 -0.060 0.000 1.030 152 N CA 2.002 54.969 53.050 -0.139 0.000 0.856 152 N CB -0.319 38.038 38.487 -0.218 0.000 1.023 152 N HN 0.443 nan 8.380 nan 0.000 0.424 153 H N -1.830 117.210 119.070 -0.049 0.000 2.389 153 H HA -0.006 4.549 4.556 -0.000 0.000 0.299 153 H C 1.566 176.848 175.328 -0.077 0.000 1.081 153 H CA 1.501 57.520 56.048 -0.049 0.000 1.345 153 H CB 0.045 29.788 29.762 -0.032 0.000 1.393 153 H HN 0.263 nan 8.280 nan 0.000 0.520 154 T N 0.961 115.517 114.554 0.002 0.000 2.777 154 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 154 T C 2.151 176.761 174.700 -0.149 0.000 1.040 154 T CA 0.793 62.815 62.100 -0.130 0.000 1.141 154 T CB -0.183 68.504 68.868 -0.302 0.000 0.868 154 T HN 0.202 nan 8.240 nan 0.000 0.444 155 L N 0.434 121.583 121.223 -0.124 0.000 2.046 155 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 155 L C 2.507 179.351 176.870 -0.043 0.000 1.077 155 L CA 1.068 55.853 54.840 -0.091 0.000 0.747 155 L CB -0.677 41.339 42.059 -0.072 0.000 0.896 155 L HN 0.238 nan 8.230 nan 0.000 0.432 156 L N -0.694 120.520 121.223 -0.014 0.000 2.046 156 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 156 L C 2.652 179.520 176.870 -0.004 0.000 1.077 156 L CA 1.571 56.415 54.840 0.006 0.000 0.747 156 L CB -0.805 41.279 42.059 0.041 0.000 0.896 156 L HN 0.276 nan 8.230 nan 0.000 0.432 157 T N 0.018 114.562 114.554 -0.017 0.000 2.737 157 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 157 T C 1.908 176.585 174.700 -0.038 0.000 1.038 157 T CA 1.310 63.393 62.100 -0.029 0.000 1.144 157 T CB -0.198 68.650 68.868 -0.034 0.000 0.866 157 T HN 0.184 nan 8.240 nan 0.000 0.434 158 I N 1.650 122.179 120.570 -0.068 0.000 2.226 158 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 158 I C 2.353 178.467 176.117 -0.005 0.000 1.100 158 I CA 0.971 62.226 61.300 -0.074 0.000 1.374 158 I CB -0.396 37.531 38.000 -0.122 0.000 1.057 158 I HN 0.171 nan 8.210 nan 0.000 0.413 159 N N 0.596 119.300 118.700 0.006 0.000 2.166 159 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 159 N C 1.789 177.320 175.510 0.035 0.000 1.019 159 N CA 1.170 54.235 53.050 0.026 0.000 0.856 159 N CB -0.328 38.169 38.487 0.016 0.000 0.993 159 N HN 0.353 nan 8.380 nan 0.000 0.426 160 E N 0.995 121.217 120.200 0.037 0.000 2.110 160 E HA -0.019 4.330 4.350 -0.000 0.000 0.193 160 E C 1.958 178.631 176.600 0.122 0.000 0.988 160 E CA 0.693 57.142 56.400 0.082 0.000 0.804 160 E CB -0.254 29.474 29.700 0.046 0.000 0.745 160 E HN 0.291 nan 8.360 nan 0.000 0.458 161 L N 0.428 121.685 121.223 0.057 0.000 2.046 161 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 161 L C 2.426 179.343 176.870 0.078 0.000 1.077 161 L CA 1.603 56.477 54.840 0.055 0.000 0.747 161 L CB -0.597 41.468 42.059 0.010 0.000 0.896 161 L HN 0.258 nan 8.230 nan 0.000 0.432 162 N N 0.370 119.110 118.700 0.066 0.000 2.120 162 N HA -0.183 4.556 4.740 -0.000 0.000 0.188 162 N C 1.944 177.466 175.510 0.020 0.000 1.024 162 N CA 1.221 54.309 53.050 0.063 0.000 0.852 162 N CB 0.010 38.542 38.487 0.076 0.000 1.003 162 N HN 0.087 nan 8.380 nan 0.000 0.424 163 R N -1.196 119.299 120.500 -0.008 0.000 2.193 163 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 163 R C 0.733 176.828 176.300 -0.342 0.000 1.110 163 R CA 1.023 57.037 56.100 -0.143 0.000 0.988 163 R CB -0.175 30.035 30.300 -0.149 0.000 0.871 163 R HN 0.534 nan 8.270 nan 0.000 0.458 164 H N -1.086 117.980 119.070 -0.008 0.000 2.592 164 H HA 0.097 4.653 4.556 -0.000 0.000 0.279 164 H C -0.021 175.303 175.328 -0.007 0.000 1.089 164 H CA -0.262 55.778 56.048 -0.013 0.000 1.150 164 H CB 0.376 30.120 29.762 -0.029 0.000 1.575 164 H HN 0.086 nan 8.280 nan 0.000 0.547 165 N N 1.234 119.968 118.700 0.056 0.000 2.740 165 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 165 N C -0.951 174.594 175.510 0.058 0.000 1.062 165 N CA 0.144 53.223 53.050 0.048 0.000 0.704 165 N CB -1.240 37.265 38.487 0.030 0.000 0.968 165 N HN 0.259 nan 8.380 nan 0.000 0.547 166 I N 0.284 120.894 120.570 0.066 0.000 2.336 166 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 166 I C 1.007 177.160 176.117 0.059 0.000 0.991 166 I CA -0.753 60.577 61.300 0.049 0.000 1.227 166 I CB 1.316 39.333 38.000 0.029 0.000 1.366 166 I HN 0.141 nan 8.210 nan 0.000 0.466 167 K N 5.780 126.217 120.400 0.062 0.000 2.379 167 K HA 0.165 4.485 4.320 -0.000 0.000 0.284 167 K C -0.822 175.830 176.600 0.087 0.000 1.044 167 K CA -0.141 56.197 56.287 0.085 0.000 0.974 167 K CB 0.403 32.949 32.500 0.076 0.000 0.962 167 K HN 0.465 nan 8.250 nan 0.000 0.474 168 L N 5.378 126.652 121.223 0.084 0.000 2.259 168 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 168 L C 0.734 177.671 176.870 0.113 0.000 1.051 168 L CA 0.491 55.344 54.840 0.021 0.000 0.824 168 L CB 0.683 42.592 42.059 -0.251 0.000 1.206 168 L HN 0.847 nan 8.230 nan 0.000 0.429 169 A N 3.840 126.764 122.820 0.173 0.000 1.969 169 A HA 0.498 4.817 4.320 -0.000 0.000 0.218 169 A C 1.049 178.746 177.584 0.189 0.000 1.169 169 A CA 1.123 53.303 52.037 0.239 0.000 0.635 169 A CB -0.625 18.626 19.000 0.418 0.000 0.810 169 A HN 1.001 nan 8.150 nan 0.000 0.445 170 G N -2.810 106.077 108.800 0.144 0.000 2.325 170 G HA2 0.409 4.369 3.960 -0.000 0.000 0.297 170 G HA3 0.409 4.369 3.960 -0.000 0.000 0.297 170 G C -1.088 173.906 174.900 0.158 0.000 1.448 170 G CA -0.273 44.900 45.100 0.123 0.000 0.838 170 G HN 0.881 nan 8.290 nan 0.000 0.579 171 W N 0.505 121.794 121.300 -0.020 0.000 2.736 171 W HA 0.826 5.485 4.660 -0.000 0.000 0.335 171 W C -1.675 174.843 176.519 -0.001 0.000 1.059 171 W CA -1.729 55.604 57.345 -0.020 0.000 1.226 171 W CB 1.035 30.472 29.460 -0.039 0.000 1.416 171 W HN 0.488 nan 8.180 nan 0.000 0.505 172 I N 3.276 123.891 120.570 0.076 0.000 2.433 172 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 172 I C 0.130 176.262 176.117 0.025 0.000 1.001 172 I CA -0.985 60.247 61.300 -0.113 0.000 1.119 172 I CB 2.000 39.967 38.000 -0.054 0.000 1.289 172 I HN 0.602 nan 8.210 nan 0.000 0.438 173 A N 4.794 127.527 122.820 -0.144 0.000 2.316 173 A HA 0.351 4.670 4.320 -0.000 0.000 0.311 173 A C -0.255 177.358 177.584 0.049 0.000 1.339 173 A CA -0.313 51.761 52.037 0.061 0.000 0.960 173 A CB -0.153 18.842 19.000 -0.009 0.000 1.152 173 A HN 0.670 nan 8.150 nan 0.000 0.547 174 N N 2.210 120.971 118.700 0.101 0.000 2.469 174 N HA 0.196 4.936 4.740 -0.000 0.000 0.239 174 N C -0.706 174.843 175.510 0.066 0.000 1.053 174 N CA -0.390 52.712 53.050 0.085 0.000 0.937 174 N CB 0.349 38.901 38.487 0.109 0.000 1.163 174 N HN 0.457 nan 8.380 nan 0.000 0.509 175 C N 3.885 123.210 119.300 0.041 0.000 2.694 175 C HA 0.187 4.647 4.460 -0.000 0.000 0.517 175 C C 1.623 176.607 174.990 -0.010 0.000 1.184 175 C CA -0.951 58.080 59.018 0.021 0.000 1.476 175 C CB -1.851 25.897 27.740 0.013 0.000 1.743 175 C HN 0.713 nan 8.230 nan 0.000 0.612 176 N N 0.175 118.860 118.700 -0.025 0.000 2.550 176 N HA -0.079 4.660 4.740 -0.000 0.000 0.186 176 N C -0.178 175.287 175.510 -0.076 0.000 1.110 176 N CA 0.813 53.810 53.050 -0.088 0.000 0.912 176 N CB -0.002 38.423 38.487 -0.104 0.000 0.968 176 N HN 0.538 nan 8.380 nan 0.000 0.448 177 D N -0.017 120.359 120.400 -0.040 0.000 2.440 177 D HA 0.167 4.806 4.640 -0.000 0.000 0.252 177 D C 0.407 176.690 176.300 -0.029 0.000 1.180 177 D CA -0.475 53.504 54.000 -0.035 0.000 0.894 177 D CB 1.267 42.055 40.800 -0.021 0.000 1.111 177 D HN 0.096 nan 8.370 nan 0.000 0.544 178 S N 2.865 118.543 115.700 -0.037 0.000 2.507 178 S HA -0.104 4.365 4.470 -0.000 0.000 0.235 178 S C 1.135 175.713 174.600 -0.036 0.000 0.988 178 S CA 0.391 58.570 58.200 -0.035 0.000 0.944 178 S CB -0.042 63.135 63.200 -0.039 0.000 0.762 178 S HN 0.410 nan 8.310 nan 0.000 0.526 179 N N 1.151 119.831 118.700 -0.034 0.000 2.467 179 N HA 0.175 4.914 4.740 -0.000 0.000 0.184 179 N C -0.004 175.485 175.510 -0.037 0.000 1.106 179 N CA 0.191 53.220 53.050 -0.036 0.000 0.892 179 N CB -0.083 38.386 38.487 -0.030 0.000 0.969 179 N HN 0.390 nan 8.380 nan 0.000 0.454 180 I N 2.138 122.693 120.570 -0.026 0.000 2.556 180 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 180 I C 0.841 176.935 176.117 -0.039 0.000 1.114 180 I CA -0.027 61.264 61.300 -0.015 0.000 1.418 180 I CB 0.112 38.117 38.000 0.008 0.000 1.394 180 I HN -0.199 nan 8.210 nan 0.000 0.552 181 K N 5.632 126.001 120.400 -0.051 0.000 2.154 181 K HA 0.212 4.532 4.320 -0.000 0.000 0.264 181 K C -0.646 175.931 176.600 -0.038 0.000 1.008 181 K CA -0.456 55.731 56.287 -0.166 0.000 0.937 181 K CB 0.398 32.759 32.500 -0.231 0.000 1.002 181 K HN 0.335 nan 8.250 nan 0.000 0.469 182 Y N -0.049 120.256 120.300 0.009 0.000 3.168 182 Y HA -0.265 4.285 4.550 -0.000 0.000 0.207 182 Y C 0.794 176.707 175.900 0.021 0.000 1.280 182 Y CA -0.004 58.104 58.100 0.013 0.000 1.235 182 Y CB -2.469 35.998 38.460 0.011 0.000 1.370 182 Y HN 0.614 nan 8.280 nan 0.000 0.537 183 I N -0.190 120.446 120.570 0.109 0.000 2.142 183 I HA -0.307 3.862 4.170 -0.000 0.000 0.240 183 I C 2.034 178.214 176.117 0.106 0.000 1.078 183 I CA 1.792 63.147 61.300 0.092 0.000 1.343 183 I CB -0.169 37.860 38.000 0.048 0.000 1.046 183 I HN 0.302 nan 8.210 nan 0.000 0.405 184 D N 0.547 121.004 120.400 0.096 0.000 2.178 184 D HA -0.163 4.476 4.640 -0.000 0.000 0.202 184 D C 2.088 178.451 176.300 0.105 0.000 0.974 184 D CA 1.109 55.163 54.000 0.090 0.000 0.841 184 D CB -0.197 40.644 40.800 0.068 0.000 0.953 184 D HN 0.340 nan 8.370 nan 0.000 0.478 185 E N 0.814 121.089 120.200 0.124 0.000 2.077 185 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 185 E C 2.182 178.831 176.600 0.081 0.000 0.989 185 E CA 0.891 57.346 56.400 0.092 0.000 0.800 185 E CB -0.144 29.601 29.700 0.076 0.000 0.746 185 E HN 0.379 nan 8.360 nan 0.000 0.452 186 Q N -0.088 119.774 119.800 0.105 0.000 2.079 186 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 186 Q C 2.265 178.343 176.000 0.130 0.000 0.974 186 Q CA 0.998 56.856 55.803 0.091 0.000 0.840 186 Q CB -0.100 28.695 28.738 0.094 0.000 0.898 186 Q HN 0.325 nan 8.270 nan 0.000 0.430 187 I N 1.070 121.751 120.570 0.184 0.000 2.226 187 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 187 I C 2.192 178.467 176.117 0.263 0.000 1.100 187 I CA 1.133 62.617 61.300 0.307 0.000 1.374 187 I CB -0.299 37.842 38.000 0.234 0.000 1.057 187 I HN 0.258 nan 8.210 nan 0.000 0.413 188 N N 0.518 119.314 118.700 0.160 0.000 2.104 188 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 188 N C 1.718 177.292 175.510 0.106 0.000 1.024 188 N CA 2.143 55.268 53.050 0.125 0.000 0.853 188 N CB -0.141 38.395 38.487 0.081 0.000 1.008 188 N HN 0.180 nan 8.380 nan 0.000 0.424 189 T N 0.483 115.081 114.554 0.075 0.000 2.746 189 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 189 T C 1.907 176.624 174.700 0.028 0.000 1.039 189 T CA 1.285 63.406 62.100 0.036 0.000 1.142 189 T CB -0.278 68.596 68.868 0.009 0.000 0.866 189 T HN 0.234 nan 8.240 nan 0.000 0.444 190 I N 0.902 121.488 120.570 0.027 0.000 2.226 190 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 190 I C 2.637 178.771 176.117 0.029 0.000 1.100 190 I CA 1.362 62.615 61.300 -0.077 0.000 1.374 190 I CB -0.393 37.422 38.000 -0.309 0.000 1.057 190 I HN 0.325 nan 8.210 nan 0.000 0.413 191 E N 0.470 120.802 120.200 0.220 0.000 2.077 191 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 191 E C 2.145 178.831 176.600 0.143 0.000 0.989 191 E CA 1.018 57.583 56.400 0.274 0.000 0.800 191 E CB -0.044 29.824 29.700 0.279 0.000 0.746 191 E HN 0.412 nan 8.360 nan 0.000 0.452 192 E N 0.680 120.935 120.200 0.092 0.000 2.051 192 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 192 E C 2.291 178.910 176.600 0.031 0.000 0.991 192 E CA 0.833 57.264 56.400 0.051 0.000 0.799 192 E CB -0.170 29.552 29.700 0.036 0.000 0.748 192 E HN 0.293 nan 8.360 nan 0.000 0.449 193 L N 1.027 122.262 121.223 0.020 0.000 2.109 193 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 193 L C 2.595 179.473 176.870 0.014 0.000 1.086 193 L CA 1.308 56.151 54.840 0.004 0.000 0.760 193 L CB -0.296 41.754 42.059 -0.015 0.000 0.910 193 L HN 0.118 nan 8.230 nan 0.000 0.437 194 S N -0.969 114.751 115.700 0.033 0.000 2.458 194 S HA 0.086 4.555 4.470 -0.000 0.000 0.223 194 S C 1.672 176.333 174.600 0.102 0.000 1.019 194 S CA 0.566 58.824 58.200 0.096 0.000 0.937 194 S CB 0.356 63.622 63.200 0.110 0.000 0.788 194 S HN 0.487 nan 8.310 nan 0.000 0.511 195 G N -0.190 108.641 108.800 0.051 0.000 2.157 195 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 195 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 195 G C -0.245 174.581 174.900 -0.123 0.000 0.979 195 G CA 0.353 45.413 45.100 -0.066 0.000 0.650 195 G HN 0.593 nan 8.290 nan 0.000 0.529 196 Y N 1.279 121.674 120.300 0.157 0.000 2.334 196 Y HA 0.529 5.078 4.550 -0.000 0.000 0.336 196 Y C 0.754 176.884 175.900 0.384 0.000 0.960 196 Y CA -1.120 57.135 58.100 0.258 0.000 1.164 196 Y CB 1.183 39.845 38.460 0.337 0.000 1.155 196 Y HN -0.123 nan 8.280 nan 0.000 0.478 197 K N 1.832 122.435 120.400 0.338 0.000 2.436 197 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 197 K C 0.122 176.762 176.600 0.067 0.000 0.999 197 K CA -0.208 56.206 56.287 0.211 0.000 0.980 197 K CB 0.946 33.500 32.500 0.090 0.000 0.919 197 K HN 0.775 nan 8.250 nan 0.000 0.484 198 C N 2.827 122.017 119.300 -0.184 0.000 2.634 198 C HA 0.005 4.465 4.460 -0.000 0.000 0.418 198 C C 1.937 176.620 174.990 -0.511 0.000 1.373 198 C CA -0.001 58.490 59.018 -0.878 0.000 1.756 198 C CB -0.828 26.395 27.740 -0.862 0.000 2.589 198 C HN 0.819 nan 8.230 nan 0.000 0.602 199 S N 3.074 118.457 115.700 -0.528 0.000 2.406 199 S HA 0.205 4.674 4.470 -0.000 0.000 0.228 199 S C 0.513 174.974 174.600 -0.232 0.000 1.020 199 S CA 1.054 59.098 58.200 -0.260 0.000 0.965 199 S CB -0.034 63.058 63.200 -0.179 0.000 0.798 199 S HN 1.169 nan 8.310 nan 0.000 0.488 200 A N 0.732 123.372 122.820 -0.299 0.000 2.577 200 A HA 0.608 4.927 4.320 -0.000 0.000 0.297 200 A C -1.054 176.387 177.584 -0.238 0.000 1.060 200 A CA -0.739 51.164 52.037 -0.223 0.000 0.697 200 A CB 1.150 20.043 19.000 -0.180 0.000 1.281 200 A HN 0.100 nan 8.150 nan 0.000 0.402 201 K N 2.981 123.273 120.400 -0.179 0.000 2.334 201 K HA 0.547 4.867 4.320 -0.000 0.000 0.265 201 K C -1.081 175.454 176.600 -0.108 0.000 1.039 201 K CA -0.536 55.670 56.287 -0.134 0.000 0.920 201 K CB 0.415 32.852 32.500 -0.105 0.000 1.160 201 K HN 0.567 nan 8.250 nan 0.000 0.451 202 I N 2.991 123.515 120.570 -0.076 0.000 2.339 202 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 202 I C 0.120 176.241 176.117 0.006 0.000 0.994 202 I CA -0.408 60.861 61.300 -0.052 0.000 1.191 202 I CB 1.190 39.166 38.000 -0.039 0.000 1.343 202 I HN 0.532 nan 8.210 nan 0.000 0.458 203 S N 4.141 119.835 115.700 -0.011 0.000 2.726 203 S HA 0.591 5.060 4.470 -0.000 0.000 0.308 203 S C 1.403 176.010 174.600 0.012 0.000 1.115 203 S CA -0.313 57.882 58.200 -0.008 0.000 0.965 203 S CB 1.790 64.968 63.200 -0.036 0.000 1.145 203 S HN 0.723 nan 8.310 nan 0.000 0.532 204 R N 0.102 120.583 120.500 -0.031 0.000 2.152 204 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 204 R C 0.842 177.132 176.300 -0.017 0.000 1.117 204 R CA 1.721 57.791 56.100 -0.050 0.000 0.981 204 R CB -2.153 28.101 30.300 -0.076 0.000 0.870 204 R HN 0.863 nan 8.270 nan 0.000 0.451 205 N N 0.429 119.110 118.700 -0.033 0.000 2.422 205 N HA 0.656 5.396 4.740 -0.000 0.000 0.266 205 N C 0.147 175.610 175.510 -0.078 0.000 1.007 205 N CA -0.004 53.016 53.050 -0.049 0.000 0.941 205 N CB 1.348 39.798 38.487 -0.061 0.000 1.115 205 N HN 0.938 nan 8.380 nan 0.000 0.492 206 A N 1.156 123.926 122.820 -0.083 0.000 2.498 206 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 206 A C -0.065 177.386 177.584 -0.223 0.000 1.068 206 A CA 0.329 52.279 52.037 -0.145 0.000 0.766 206 A CB 0.053 19.014 19.000 -0.065 0.000 1.003 206 A HN 0.843 nan 8.150 nan 0.000 0.497 207 D N -0.712 119.504 120.400 -0.306 0.000 2.596 207 D HA 0.498 5.138 4.640 -0.000 0.000 0.234 207 D C 0.117 176.253 176.300 -0.275 0.000 1.181 207 D CA -0.381 53.414 54.000 -0.342 0.000 0.856 207 D CB 0.723 41.380 40.800 -0.237 0.000 1.498 207 D HN 0.309 nan 8.370 nan 0.000 0.446 208 Y N 0.665 120.948 120.300 -0.028 0.000 2.220 208 Y HA -0.006 4.543 4.550 -0.000 0.000 0.291 208 Y C 2.124 178.019 175.900 -0.009 0.000 1.129 208 Y CA 0.490 58.606 58.100 0.025 0.000 1.161 208 Y CB -0.643 37.833 38.460 0.027 0.000 0.997 208 Y HN 0.373 nan 8.280 nan 0.000 0.522 209 L N 0.331 121.608 121.223 0.089 0.000 2.081 209 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 209 L C 1.693 178.526 176.870 -0.062 0.000 1.080 209 L CA 1.984 56.832 54.840 0.014 0.000 0.754 209 L CB -0.588 41.461 42.059 -0.017 0.000 0.893 209 L HN 0.055 nan 8.230 nan 0.000 0.433 210 D N -0.317 119.975 120.400 -0.180 0.000 2.103 210 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 210 D C 2.009 178.133 176.300 -0.294 0.000 0.997 210 D CA 2.049 55.846 54.000 -0.339 0.000 0.833 210 D CB -0.445 39.976 40.800 -0.632 0.000 0.961 210 D HN 0.389 nan 8.370 nan 0.000 0.447 211 F N 0.504 120.429 119.950 -0.041 0.000 2.186 211 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 211 F C 2.412 178.199 175.800 -0.022 0.000 1.090 211 F CA 0.226 58.201 58.000 -0.042 0.000 1.307 211 F CB -0.661 38.313 39.000 -0.043 0.000 1.019 211 F HN -0.036 nan 8.300 nan 0.000 0.489 212 I N -0.035 120.622 120.570 0.145 0.000 2.142 212 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 212 I C 2.092 178.232 176.117 0.039 0.000 1.078 212 I CA 1.494 62.844 61.300 0.085 0.000 1.343 212 I CB -0.485 37.556 38.000 0.067 0.000 1.046 212 I HN 0.006 nan 8.210 nan 0.000 0.405 213 D N 0.818 121.217 120.400 -0.002 0.000 2.117 213 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 213 D C 2.359 178.635 176.300 -0.041 0.000 0.987 213 D CA 1.230 55.209 54.000 -0.036 0.000 0.829 213 D CB -0.269 40.486 40.800 -0.076 0.000 0.961 213 D HN 0.272 nan 8.370 nan 0.000 0.460 214 L N 0.906 122.105 121.223 -0.040 0.000 2.046 214 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 214 L C 2.591 179.464 176.870 0.005 0.000 1.077 214 L CA 1.350 56.167 54.840 -0.039 0.000 0.747 214 L CB -0.584 41.456 42.059 -0.032 0.000 0.896 214 L HN 0.085 nan 8.230 nan 0.000 0.432 215 S N -0.119 115.612 115.700 0.052 0.000 2.383 215 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 215 S C 1.925 176.550 174.600 0.042 0.000 1.030 215 S CA 1.117 59.353 58.200 0.061 0.000 1.002 215 S CB -0.336 62.910 63.200 0.076 0.000 0.829 215 S HN 0.368 nan 8.310 nan 0.000 0.467 216 K N 0.800 121.216 120.400 0.027 0.000 2.209 216 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 216 K C 1.965 178.580 176.600 0.025 0.000 1.048 216 K CA 1.366 57.668 56.287 0.026 0.000 0.940 216 K CB -0.413 32.096 32.500 0.015 0.000 0.729 216 K HN 0.470 nan 8.250 nan 0.000 0.451 217 I N 0.990 121.555 120.570 -0.008 0.000 2.286 217 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 217 I C 1.858 177.970 176.117 -0.009 0.000 1.115 217 I CA 1.214 62.493 61.300 -0.036 0.000 1.392 217 I CB -0.176 37.745 38.000 -0.132 0.000 1.065 217 I HN 0.119 nan 8.210 nan 0.000 0.418 218 L N -0.046 121.183 121.223 0.010 0.000 2.341 218 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 218 L C 1.068 178.027 176.870 0.148 0.000 1.115 218 L CA 0.461 55.362 54.840 0.102 0.000 0.820 218 L CB -0.207 41.912 42.059 0.101 0.000 0.944 218 L HN 0.107 nan 8.230 nan 0.000 0.452 219 I N 0.000 120.630 120.570 0.100 0.000 2.984 219 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 219 I CA 0.000 61.350 61.300 0.084 0.000 1.566 219 I CB 0.000 38.036 38.000 0.060 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494