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 1g69_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QEDANAKEVR AAIGDMILGV AAHTMSEVKQ AEEDGADYVG LGPIYPTETK DATA SEQUENCE KDTRAVQGVS LIEAVRRQGI SIPIVGIGGI TIDNAAPVIQ AGADGVSMIS DATA SEQUENCE AISQAEDPES AARKFREEIQ TYKTGR 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.340 175.328 0.020 0.000 0.993 10 H CA 0.000 56.060 56.048 0.021 0.000 1.023 10 H CB 0.000 29.780 29.762 0.031 0.000 1.292 11 G N 1.246 110.097 108.800 0.085 0.000 2.702 11 G HA2 0.520 4.481 3.960 0.001 0.000 0.254 11 G HA3 0.520 4.481 3.960 0.001 0.000 0.254 11 G C 0.235 175.173 174.900 0.063 0.000 1.380 11 G CA -0.940 44.196 45.100 0.059 0.000 1.042 11 G HN 0.439 nan 8.290 nan 0.000 0.557 12 I N 1.409 122.004 120.570 0.042 0.000 2.581 12 I HA 0.066 4.236 4.170 0.001 0.000 0.285 12 I C 0.723 176.862 176.117 0.037 0.000 1.129 12 I CA 0.160 61.483 61.300 0.038 0.000 1.397 12 I CB 0.250 38.265 38.000 0.025 0.000 1.399 12 I HN 0.194 nan 8.210 nan 0.000 0.537 13 R N 6.762 127.289 120.500 0.044 0.000 2.491 13 R HA 0.200 4.541 4.340 0.001 0.000 0.283 13 R C 0.372 176.688 176.300 0.027 0.000 1.072 13 R CA -0.232 55.892 56.100 0.040 0.000 1.048 13 R CB 0.874 31.203 30.300 0.047 0.000 0.983 13 R HN 0.595 nan 8.270 nan 0.000 0.450 14 M N 1.260 120.873 119.600 0.022 0.000 2.346 14 M HA 0.080 4.561 4.480 0.001 0.000 0.280 14 M C -0.012 176.296 176.300 0.014 0.000 1.075 14 M CA 0.293 55.602 55.300 0.015 0.000 0.989 14 M CB 0.199 32.806 32.600 0.012 0.000 1.447 14 M HN 0.679 nan 8.290 nan 0.000 0.511 15 T N -1.906 112.659 114.554 0.018 0.000 2.853 15 T HA 0.575 4.926 4.350 0.001 0.000 0.311 15 T C -0.192 174.520 174.700 0.020 0.000 1.307 15 T CA -0.993 61.117 62.100 0.016 0.000 1.019 15 T CB 2.372 71.249 68.868 0.015 0.000 1.264 15 T HN 0.009 nan 8.240 nan 0.000 0.497 16 R N 1.054 121.564 120.500 0.017 0.000 2.679 16 R HA 0.303 4.644 4.340 0.001 0.000 0.268 16 R C 0.456 176.772 176.300 0.026 0.000 1.044 16 R CA -0.545 55.567 56.100 0.019 0.000 1.105 16 R CB 0.297 30.605 30.300 0.013 0.000 0.989 16 R HN 0.797 nan 8.270 nan 0.000 0.447 17 I N 1.587 122.177 120.570 0.034 0.000 2.754 17 I HA -0.101 4.069 4.170 0.001 0.000 0.285 17 I C 0.636 176.774 176.117 0.035 0.000 1.166 17 I CA 0.405 61.730 61.300 0.042 0.000 1.417 17 I CB 0.704 38.734 38.000 0.050 0.000 1.382 17 I HN 0.701 nan 8.210 nan 0.000 0.588 18 S N 6.047 121.767 115.700 0.034 0.000 2.592 18 S HA 0.241 4.712 4.470 0.001 0.000 0.271 18 S C 0.986 175.603 174.600 0.029 0.000 1.326 18 S CA -0.604 57.612 58.200 0.027 0.000 1.024 18 S CB 1.651 64.865 63.200 0.024 0.000 0.921 18 S HN 0.752 nan 8.310 nan 0.000 0.527 19 R N 1.077 121.593 120.500 0.026 0.000 2.091 19 R HA -0.087 4.254 4.340 0.001 0.000 0.238 19 R C 2.364 178.679 176.300 0.024 0.000 1.136 19 R CA 2.088 58.204 56.100 0.028 0.000 0.959 19 R CB -0.769 29.546 30.300 0.024 0.000 0.856 19 R HN 0.961 nan 8.270 nan 0.000 0.437 20 E N -0.208 120.005 120.200 0.021 0.000 2.038 20 E HA -0.285 4.066 4.350 0.001 0.000 0.195 20 E C 1.923 178.534 176.600 0.018 0.000 1.000 20 E CA 1.773 58.184 56.400 0.019 0.000 0.803 20 E CB -0.143 29.568 29.700 0.017 0.000 0.750 20 E HN 0.320 nan 8.360 nan 0.000 0.448 21 M N -0.133 119.481 119.600 0.024 0.000 2.117 21 M HA -0.185 4.295 4.480 0.001 0.000 0.262 21 M C 2.345 178.652 176.300 0.013 0.000 1.065 21 M CA 1.508 56.826 55.300 0.030 0.000 1.114 21 M CB -0.056 32.574 32.600 0.051 0.000 1.361 21 M HN 0.247 nan 8.290 nan 0.000 0.408 22 M N 0.830 120.436 119.600 0.010 0.000 2.108 22 M HA -0.208 4.273 4.480 0.001 0.000 0.261 22 M C 1.751 178.023 176.300 -0.047 0.000 1.066 22 M CA 1.988 57.280 55.300 -0.014 0.000 1.107 22 M CB -0.300 32.319 32.600 0.032 0.000 1.356 22 M HN 0.145 nan 8.290 nan 0.000 0.406 23 K N -0.658 119.733 120.400 -0.016 0.000 2.147 23 K HA -0.198 4.122 4.320 0.001 0.000 0.205 23 K C 2.069 178.652 176.600 -0.028 0.000 1.049 23 K CA 1.619 57.895 56.287 -0.019 0.000 0.936 23 K CB -0.262 32.242 32.500 0.006 0.000 0.722 23 K HN 0.561 nan 8.250 nan 0.000 0.446 24 E N 1.161 121.350 120.200 -0.018 0.000 2.072 24 E HA -0.142 4.209 4.350 0.001 0.000 0.191 24 E C 1.901 178.478 176.600 -0.038 0.000 0.985 24 E CA 0.683 57.077 56.400 -0.010 0.000 0.801 24 E CB 0.064 29.770 29.700 0.010 0.000 0.750 24 E HN 0.204 nan 8.360 nan 0.000 0.452 25 L N 0.638 121.816 121.223 -0.076 0.000 2.131 25 L HA -0.157 4.184 4.340 0.001 0.000 0.210 25 L C 2.341 179.072 176.870 -0.231 0.000 1.092 25 L CA 0.637 55.389 54.840 -0.147 0.000 0.759 25 L CB -0.235 41.703 42.059 -0.203 0.000 0.903 25 L HN 0.254 nan 8.230 nan 0.000 0.435 26 L N -1.253 119.833 121.223 -0.228 0.000 2.465 26 L HA -0.096 4.245 4.340 0.001 0.000 0.224 26 L C 2.531 179.350 176.870 -0.084 0.000 1.145 26 L CA 0.047 54.744 54.840 -0.238 0.000 0.834 26 L CB -0.443 41.493 42.059 -0.205 0.000 0.944 26 L HN 0.192 nan 8.230 nan 0.000 0.451 27 S N -0.079 115.594 115.700 -0.046 0.000 2.414 27 S HA -0.188 4.283 4.470 0.001 0.000 0.238 27 S C 0.964 175.577 174.600 0.022 0.000 1.055 27 S CA 1.301 59.507 58.200 0.009 0.000 1.174 27 S CB -0.186 63.028 63.200 0.024 0.000 1.087 27 S HN 0.205 nan 8.310 nan 0.000 0.428 28 V N 1.509 121.435 119.914 0.019 0.000 2.327 28 V HA 0.279 4.400 4.120 0.001 0.000 0.272 28 V C -1.280 174.859 176.094 0.075 0.000 1.019 28 V CA -0.643 61.658 62.300 0.002 0.000 0.814 28 V CB 0.879 32.715 31.823 0.023 0.000 1.040 28 V HN 0.440 nan 8.190 nan 0.000 0.440 29 Y N 5.780 126.021 120.300 -0.098 0.000 2.594 29 Y HA 0.469 5.019 4.550 0.001 0.000 0.342 29 Y C -0.492 175.403 175.900 -0.009 0.000 1.010 29 Y CA -2.128 55.925 58.100 -0.078 0.000 1.270 29 Y CB 0.694 39.053 38.460 -0.168 0.000 1.125 29 Y HN 0.536 nan 8.280 nan 0.000 0.513 30 F N 6.805 126.851 119.950 0.160 0.000 2.427 30 F HA 0.495 5.023 4.527 0.001 0.000 0.352 30 F C -0.769 175.026 175.800 -0.009 0.000 1.100 30 F CA -1.286 56.753 58.000 0.065 0.000 1.191 30 F CB 0.332 39.440 39.000 0.180 0.000 1.128 30 F HN 0.315 nan 8.300 nan 0.000 0.533 31 I N 7.699 127.901 120.570 -0.613 0.000 2.509 31 I HA 0.493 4.664 4.170 0.001 0.000 0.293 31 I C -0.484 175.127 176.117 -0.842 0.000 1.020 31 I CA -0.602 60.242 61.300 -0.759 0.000 1.088 31 I CB 1.882 39.519 38.000 -0.606 0.000 1.267 31 I HN 0.632 nan 8.210 nan 0.000 0.430 32 M N 3.694 122.907 119.600 -0.644 0.000 2.490 32 M HA 0.600 5.081 4.480 0.001 0.000 0.286 32 M C -1.619 174.596 176.300 -0.141 0.000 1.185 32 M CA -0.344 54.746 55.300 -0.350 0.000 0.912 32 M CB 2.624 35.013 32.600 -0.350 0.000 1.744 32 M HN 0.719 nan 8.290 nan 0.000 0.494 33 G N 0.146 108.910 108.800 -0.059 0.000 2.658 33 G HA2 0.473 4.433 3.960 0.001 0.000 0.292 33 G HA3 0.473 4.433 3.960 0.001 0.000 0.292 33 G C 0.445 175.413 174.900 0.113 0.000 1.320 33 G CA 0.001 45.105 45.100 0.007 0.000 0.933 33 G HN 0.871 nan 8.290 nan 0.000 0.476 34 S N 0.002 115.769 115.700 0.111 0.000 2.419 34 S HA -0.173 4.298 4.470 0.001 0.000 0.233 34 S C 1.622 176.198 174.600 -0.040 0.000 1.016 34 S CA 1.682 59.836 58.200 -0.077 0.000 0.974 34 S CB -0.312 62.721 63.200 -0.278 0.000 0.786 34 S HN 0.651 nan 8.310 nan 0.000 0.492 35 N N 1.537 120.224 118.700 -0.020 0.000 2.449 35 N HA 0.065 4.806 4.740 0.001 0.000 0.191 35 N C 0.303 175.811 175.510 -0.004 0.000 1.161 35 N CA 0.352 53.392 53.050 -0.017 0.000 0.863 35 N CB -1.115 37.360 38.487 -0.020 0.000 0.980 35 N HN 0.655 nan 8.380 nan 0.000 0.458 36 N N -1.298 117.408 118.700 0.011 0.000 2.280 36 N HA 0.025 4.766 4.740 0.001 0.000 0.192 36 N C -0.444 175.101 175.510 0.058 0.000 1.109 36 N CA 0.117 53.183 53.050 0.027 0.000 0.855 36 N CB 0.634 39.133 38.487 0.021 0.000 0.974 36 N HN 0.112 nan 8.380 nan 0.000 0.482 37 T N -0.935 113.649 114.554 0.051 0.000 2.894 37 T HA 0.187 4.537 4.350 0.001 0.000 0.309 37 T C -0.282 174.436 174.700 0.030 0.000 1.208 37 T CA -0.713 61.423 62.100 0.060 0.000 1.016 37 T CB 1.832 70.758 68.868 0.097 0.000 1.192 37 T HN -0.102 nan 8.240 nan 0.000 0.491 38 K N 1.510 121.927 120.400 0.028 0.000 2.393 38 K HA 0.490 4.811 4.320 0.001 0.000 0.193 38 K C 0.761 177.368 176.600 0.012 0.000 1.026 38 K CA 0.013 56.309 56.287 0.014 0.000 1.064 38 K CB 0.041 32.549 32.500 0.014 0.000 0.833 38 K HN 0.618 nan 8.250 nan 0.000 0.521 39 A N 0.995 123.828 122.820 0.023 0.000 2.274 39 A HA 0.168 4.489 4.320 0.001 0.000 0.297 39 A C -0.882 176.710 177.584 0.012 0.000 1.191 39 A CA -0.465 51.584 52.037 0.021 0.000 0.889 39 A CB 0.306 19.326 19.000 0.034 0.000 1.294 39 A HN 0.343 nan 8.150 nan 0.000 0.506 40 D N -0.531 119.877 120.400 0.013 0.000 2.371 40 D HA 0.310 4.951 4.640 0.001 0.000 0.256 40 D C -1.757 174.555 176.300 0.021 0.000 1.193 40 D CA -1.196 52.804 54.000 -0.000 0.000 0.881 40 D CB 0.851 41.656 40.800 0.008 0.000 1.143 40 D HN 0.060 nan 8.370 nan 0.000 0.473 41 P HA -0.238 nan 4.420 nan 0.000 0.214 41 P C 1.431 178.854 177.300 0.206 0.000 1.169 41 P CA 0.812 63.934 63.100 0.038 0.000 0.908 41 P CB 0.164 31.682 31.700 -0.304 0.000 0.791 42 V N -0.815 119.226 119.914 0.213 0.000 2.407 42 V HA -0.244 3.876 4.120 0.001 0.000 0.248 42 V C 2.305 178.482 176.094 0.138 0.000 1.055 42 V CA 2.524 64.974 62.300 0.250 0.000 1.049 42 V CB -1.796 30.157 31.823 0.216 0.000 0.662 42 V HN 0.225 nan 8.190 nan 0.000 0.455 43 T N -0.012 114.600 114.554 0.097 0.000 2.746 43 T HA -0.167 4.184 4.350 0.001 0.000 0.267 43 T C 1.954 176.699 174.700 0.075 0.000 1.039 43 T CA 1.656 63.797 62.100 0.067 0.000 1.142 43 T CB -0.224 68.672 68.868 0.046 0.000 0.866 43 T HN 0.303 nan 8.240 nan 0.000 0.444 44 V N 1.173 121.151 119.914 0.108 0.000 2.343 44 V HA -0.143 3.978 4.120 0.001 0.000 0.247 44 V C 2.655 178.841 176.094 0.152 0.000 1.051 44 V CA 1.262 63.636 62.300 0.125 0.000 1.036 44 V CB -0.690 31.246 31.823 0.188 0.000 0.654 44 V HN 0.315 nan 8.190 nan 0.000 0.451 45 V N -0.330 119.708 119.914 0.207 0.000 2.343 45 V HA -0.339 3.782 4.120 0.001 0.000 0.247 45 V C 2.475 178.602 176.094 0.054 0.000 1.051 45 V CA 2.148 64.547 62.300 0.164 0.000 1.036 45 V CB -0.760 31.041 31.823 -0.036 0.000 0.654 45 V HN 0.595 nan 8.190 nan 0.000 0.451 46 Q N -0.222 119.602 119.800 0.041 0.000 2.096 46 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 46 Q C 2.349 178.356 176.000 0.012 0.000 0.982 46 Q CA 1.705 57.521 55.803 0.021 0.000 0.850 46 Q CB -0.248 28.505 28.738 0.025 0.000 0.901 46 Q HN 0.606 nan 8.270 nan 0.000 0.422 47 K N 0.309 120.714 120.400 0.009 0.000 2.097 47 K HA -0.093 4.227 4.320 0.001 0.000 0.205 47 K C 2.120 178.692 176.600 -0.046 0.000 1.050 47 K CA 1.074 57.354 56.287 -0.013 0.000 0.938 47 K CB -0.155 32.337 32.500 -0.012 0.000 0.718 47 K HN 0.145 nan 8.250 nan 0.000 0.442 48 A N 1.380 124.143 122.820 -0.094 0.000 1.902 48 A HA -0.125 4.195 4.320 0.001 0.000 0.217 48 A C 2.110 179.660 177.584 -0.057 0.000 1.181 48 A CA 1.235 53.156 52.037 -0.194 0.000 0.623 48 A CB -0.591 18.097 19.000 -0.521 0.000 0.818 48 A HN 0.144 nan 8.150 nan 0.000 0.443 49 L N -0.713 120.514 121.223 0.007 0.000 2.056 49 L HA -0.171 4.170 4.340 0.001 0.000 0.207 49 L C 2.625 179.511 176.870 0.027 0.000 1.078 49 L CA 1.857 56.721 54.840 0.041 0.000 0.749 49 L CB -0.414 41.673 42.059 0.046 0.000 0.901 49 L HN 0.453 nan 8.230 nan 0.000 0.433 50 K N 0.388 120.796 120.400 0.013 0.000 2.097 50 K HA -0.154 4.167 4.320 0.001 0.000 0.206 50 K C 2.003 178.611 176.600 0.012 0.000 1.049 50 K CA 1.446 57.740 56.287 0.013 0.000 0.933 50 K CB -0.276 32.228 32.500 0.007 0.000 0.717 50 K HN 0.333 nan 8.250 nan 0.000 0.442 51 G N -0.631 108.172 108.800 0.004 0.000 2.443 51 G HA2 -0.045 3.916 3.960 0.001 0.000 0.219 51 G HA3 -0.045 3.916 3.960 0.001 0.000 0.219 51 G C 0.899 175.815 174.900 0.028 0.000 1.131 51 G CA 0.843 45.949 45.100 0.010 0.000 0.775 51 G HN 0.559 nan 8.290 nan 0.000 0.547 52 G N -1.767 107.053 108.800 0.032 0.000 2.276 52 G HA2 0.300 4.261 3.960 0.001 0.000 0.177 52 G HA3 0.300 4.261 3.960 0.001 0.000 0.177 52 G C 0.290 175.225 174.900 0.059 0.000 1.017 52 G CA 0.077 45.206 45.100 0.048 0.000 0.750 52 G HN 1.089 nan 8.290 nan 0.000 0.506 53 A N 0.795 123.651 122.820 0.059 0.000 2.540 53 A HA 0.562 4.882 4.320 0.001 0.000 0.239 53 A C 1.624 179.264 177.584 0.093 0.000 1.061 53 A CA 1.565 53.657 52.037 0.090 0.000 0.758 53 A CB 0.259 19.349 19.000 0.150 0.000 0.991 53 A HN 1.385 nan 8.150 nan 0.000 0.502 54 T N -0.065 114.532 114.554 0.070 0.000 3.044 54 T HA 0.407 4.758 4.350 0.001 0.000 0.250 54 T C 0.125 174.816 174.700 -0.016 0.000 1.081 54 T CA 0.479 62.596 62.100 0.030 0.000 1.040 54 T CB -0.264 68.604 68.868 0.000 0.000 0.962 54 T HN 0.730 nan 8.240 nan 0.000 0.506 55 L N 0.108 121.339 121.223 0.014 0.000 2.556 55 L HA 0.630 4.971 4.340 0.001 0.000 0.257 55 L C -2.214 174.785 176.870 0.215 0.000 0.955 55 L CA -1.285 53.512 54.840 -0.072 0.000 0.850 55 L CB 2.250 43.984 42.059 -0.542 0.000 1.398 55 L HN 0.290 nan 8.230 nan 0.000 0.412 56 Y N 2.682 123.049 120.300 0.111 0.000 2.442 56 Y HA 0.631 5.182 4.550 0.001 0.000 0.344 56 Y C -1.200 174.775 175.900 0.125 0.000 0.976 56 Y CA -0.378 57.839 58.100 0.196 0.000 1.040 56 Y CB 1.738 40.323 38.460 0.209 0.000 1.228 56 Y HN 0.726 nan 8.280 nan 0.000 0.451 57 Q N 6.552 125.794 119.800 -0.930 0.000 2.333 57 Q HA 0.294 4.635 4.340 0.001 0.000 0.268 57 Q C -1.858 173.392 176.000 -1.249 0.000 1.007 57 Q CA -0.941 54.358 55.803 -0.839 0.000 0.810 57 Q CB 1.116 29.553 28.738 -0.502 0.000 1.264 57 Q HN 0.758 nan 8.270 nan 0.000 0.452 58 F N 4.692 124.017 119.950 -1.040 0.000 2.434 58 F HA 0.271 4.799 4.527 0.001 0.000 0.358 58 F C -0.394 175.188 175.800 -0.364 0.000 1.136 58 F CA -0.129 57.528 58.000 -0.571 0.000 1.157 58 F CB 0.365 39.122 39.000 -0.405 0.000 1.167 58 F HN 0.490 nan 8.300 nan 0.000 0.539 59 R N 5.267 125.358 120.500 -0.681 0.000 2.363 59 R HA 0.265 4.605 4.340 0.001 0.000 0.297 59 R C -1.328 174.667 176.300 -0.508 0.000 1.208 59 R CA -0.477 55.327 56.100 -0.495 0.000 1.121 59 R CB 0.486 30.562 30.300 -0.372 0.000 1.124 59 R HN 0.609 nan 8.270 nan 0.000 0.561 60 E N 4.808 124.668 120.200 -0.566 0.000 2.255 60 E HA 0.242 4.593 4.350 0.001 0.000 0.245 60 E C -1.533 174.984 176.600 -0.138 0.000 0.909 60 E CA -0.454 55.735 56.400 -0.351 0.000 0.747 60 E CB 0.580 30.013 29.700 -0.445 0.000 1.215 60 E HN 0.607 nan 8.360 nan 0.000 0.424 61 K N 1.775 122.119 120.400 -0.094 0.000 2.571 61 K HA 0.859 5.180 4.320 0.001 0.000 0.289 61 K C -0.345 176.234 176.600 -0.034 0.000 1.028 61 K CA -0.820 55.440 56.287 -0.045 0.000 0.895 61 K CB 1.172 33.645 32.500 -0.046 0.000 1.534 61 K HN 0.596 nan 8.250 nan 0.000 0.421 62 G N -0.788 108.000 108.800 -0.019 0.000 2.603 62 G HA2 0.030 3.991 3.960 0.001 0.000 0.686 62 G HA3 0.030 3.991 3.960 0.001 0.000 0.686 62 G C 0.540 175.435 174.900 -0.007 0.000 1.286 62 G CA -0.216 44.875 45.100 -0.016 0.000 0.871 62 G HN 1.044 nan 8.290 nan 0.000 0.568 63 G N -1.067 107.729 108.800 -0.007 0.000 2.470 63 G HA2 0.065 4.025 3.960 0.001 0.000 0.220 63 G HA3 0.065 4.025 3.960 0.001 0.000 0.220 63 G C 0.939 175.838 174.900 -0.003 0.000 1.121 63 G CA 1.738 46.837 45.100 -0.003 0.000 0.766 63 G HN 0.722 nan 8.290 nan 0.000 0.553 64 D N 0.352 120.748 120.400 -0.007 0.000 2.349 64 D HA 0.310 4.951 4.640 0.001 0.000 0.214 64 D C 1.350 177.645 176.300 -0.008 0.000 1.063 64 D CA 0.201 54.196 54.000 -0.008 0.000 0.847 64 D CB 0.628 41.422 40.800 -0.011 0.000 0.933 64 D HN 0.320 nan 8.370 nan 0.000 0.513 65 A N 0.534 123.352 122.820 -0.003 0.000 2.257 65 A HA 0.533 4.854 4.320 0.001 0.000 0.289 65 A C 0.310 177.910 177.584 0.028 0.000 1.095 65 A CA -0.486 51.555 52.037 0.007 0.000 0.836 65 A CB 0.635 19.636 19.000 0.001 0.000 1.111 65 A HN 0.093 nan 8.150 nan 0.000 0.497 66 L N 0.562 121.820 121.223 0.058 0.000 2.436 66 L HA 0.444 4.785 4.340 0.001 0.000 0.265 66 L C 0.946 177.879 176.870 0.105 0.000 1.168 66 L CA -0.020 54.870 54.840 0.085 0.000 0.815 66 L CB 0.944 43.086 42.059 0.138 0.000 1.109 66 L HN 0.974 nan 8.230 nan 0.000 0.462 67 T N -1.562 113.048 114.554 0.092 0.000 2.838 67 T HA 0.721 5.072 4.350 0.001 0.000 0.292 67 T C 0.317 175.070 174.700 0.090 0.000 1.113 67 T CA -0.160 61.993 62.100 0.087 0.000 1.008 67 T CB 1.597 70.499 68.868 0.057 0.000 1.259 67 T HN 1.002 nan 8.240 nan 0.000 0.520 68 G N 0.880 109.728 108.800 0.080 0.000 2.614 68 G HA2 -0.365 3.596 3.960 0.001 0.000 0.303 68 G HA3 -0.365 3.596 3.960 0.001 0.000 0.303 68 G C 0.728 175.677 174.900 0.081 0.000 1.270 68 G CA 1.025 46.167 45.100 0.070 0.000 0.988 68 G HN 1.181 nan 8.290 nan 0.000 0.551 69 E N 0.316 120.555 120.200 0.065 0.000 2.110 69 E HA -0.008 4.343 4.350 0.001 0.000 0.193 69 E C 2.941 179.592 176.600 0.085 0.000 0.988 69 E CA 1.827 58.265 56.400 0.063 0.000 0.804 69 E CB -0.442 29.285 29.700 0.046 0.000 0.745 69 E HN 0.844 nan 8.360 nan 0.000 0.458 70 A N 1.355 124.230 122.820 0.092 0.000 1.902 70 A HA -0.210 4.110 4.320 0.001 0.000 0.217 70 A C 2.166 179.865 177.584 0.193 0.000 1.181 70 A CA 1.633 53.738 52.037 0.114 0.000 0.623 70 A CB -0.540 18.512 19.000 0.086 0.000 0.818 70 A HN 0.246 nan 8.150 nan 0.000 0.443 71 R N -0.226 120.402 120.500 0.212 0.000 2.075 71 R HA -0.031 4.310 4.340 0.001 0.000 0.232 71 R C 1.881 178.363 176.300 0.304 0.000 1.126 71 R CA 1.595 57.899 56.100 0.340 0.000 0.963 71 R CB -0.392 30.081 30.300 0.287 0.000 0.858 71 R HN 0.524 nan 8.270 nan 0.000 0.435 72 I N 1.023 121.692 120.570 0.166 0.000 2.226 72 I HA -0.264 3.907 4.170 0.001 0.000 0.245 72 I C 2.128 178.264 176.117 0.033 0.000 1.100 72 I CA 1.132 62.473 61.300 0.068 0.000 1.374 72 I CB -0.227 37.802 38.000 0.048 0.000 1.057 72 I HN 0.114 nan 8.210 nan 0.000 0.413 73 K N 0.362 120.814 120.400 0.087 0.000 2.097 73 K HA -0.176 4.145 4.320 0.001 0.000 0.206 73 K C 2.047 178.731 176.600 0.141 0.000 1.049 73 K CA 1.350 57.685 56.287 0.080 0.000 0.933 73 K CB -0.632 31.921 32.500 0.088 0.000 0.717 73 K HN 0.237 nan 8.250 nan 0.000 0.442 74 F N 1.898 121.884 119.950 0.061 0.000 2.146 74 F HA -0.082 4.445 4.527 0.001 0.000 0.298 74 F C 2.070 177.887 175.800 0.029 0.000 1.096 74 F CA 0.989 59.061 58.000 0.119 0.000 1.275 74 F CB -0.724 38.429 39.000 0.255 0.000 1.008 74 F HN -0.018 nan 8.300 nan 0.000 0.480 75 A N 0.436 123.019 122.820 -0.395 0.000 1.908 75 A HA -0.216 4.104 4.320 0.001 0.000 0.218 75 A C 2.164 179.396 177.584 -0.587 0.000 1.181 75 A CA 1.884 53.310 52.037 -1.018 0.000 0.627 75 A CB -0.940 17.461 19.000 -0.998 0.000 0.818 75 A HN 0.567 nan 8.150 nan 0.000 0.445 76 E N -0.148 119.851 120.200 -0.335 0.000 2.077 76 E HA -0.206 4.145 4.350 0.001 0.000 0.193 76 E C 2.066 178.513 176.600 -0.255 0.000 0.989 76 E CA 1.462 57.691 56.400 -0.285 0.000 0.800 76 E CB -0.183 29.428 29.700 -0.148 0.000 0.746 76 E HN 0.611 nan 8.360 nan 0.000 0.452 77 K N 0.512 120.833 120.400 -0.132 0.000 2.097 77 K HA -0.062 4.259 4.320 0.001 0.000 0.205 77 K C 2.198 178.739 176.600 -0.098 0.000 1.050 77 K CA 0.985 57.239 56.287 -0.055 0.000 0.938 77 K CB -0.080 32.472 32.500 0.087 0.000 0.718 77 K HN 0.041 nan 8.250 nan 0.000 0.442 78 A N 1.417 124.142 122.820 -0.159 0.000 1.930 78 A HA -0.230 4.090 4.320 0.001 0.000 0.217 78 A C 2.143 179.582 177.584 -0.242 0.000 1.175 78 A CA 1.391 53.349 52.037 -0.130 0.000 0.627 78 A CB -0.468 18.516 19.000 -0.027 0.000 0.815 78 A HN 0.350 nan 8.150 nan 0.000 0.443 79 Q N -0.496 118.906 119.800 -0.663 0.000 2.124 79 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 79 Q C 2.150 177.910 176.000 -0.400 0.000 0.977 79 Q CA 1.494 56.703 55.803 -0.989 0.000 0.850 79 Q CB -0.338 27.553 28.738 -1.412 0.000 0.901 79 Q HN 0.600 nan 8.270 nan 0.000 0.429 80 A N 0.759 123.410 122.820 -0.282 0.000 1.902 80 A HA -0.125 4.196 4.320 0.001 0.000 0.217 80 A C 2.286 179.814 177.584 -0.092 0.000 1.181 80 A CA 1.653 53.599 52.037 -0.151 0.000 0.623 80 A CB -0.987 17.947 19.000 -0.110 0.000 0.818 80 A HN 0.559 nan 8.150 nan 0.000 0.443 81 A N -0.977 121.792 122.820 -0.085 0.000 1.902 81 A HA -0.184 4.137 4.320 0.001 0.000 0.217 81 A C 2.311 179.882 177.584 -0.021 0.000 1.181 81 A CA 1.729 53.741 52.037 -0.043 0.000 0.623 81 A CB -1.282 17.693 19.000 -0.043 0.000 0.818 81 A HN 0.605 nan 8.150 nan 0.000 0.443 82 C N -1.258 118.033 119.300 -0.015 0.000 2.429 82 C HA -0.049 4.412 4.460 0.001 0.000 0.277 82 C C 2.807 177.826 174.990 0.048 0.000 1.262 82 C CA 1.161 60.215 59.018 0.060 0.000 1.733 82 C CB -1.266 26.579 27.740 0.175 0.000 2.010 82 C HN 0.744 nan 8.230 nan 0.000 0.483 83 R N 1.057 121.559 120.500 0.004 0.000 2.091 83 R HA -0.138 4.203 4.340 0.001 0.000 0.238 83 R C 2.060 178.371 176.300 0.018 0.000 1.136 83 R CA 1.563 57.670 56.100 0.012 0.000 0.959 83 R CB -0.258 30.027 30.300 -0.025 0.000 0.856 83 R HN 0.480 nan 8.270 nan 0.000 0.437 84 E N 0.172 120.374 120.200 0.004 0.000 2.110 84 E HA -0.149 4.202 4.350 0.001 0.000 0.193 84 E C 1.644 178.257 176.600 0.021 0.000 0.988 84 E CA 1.362 57.767 56.400 0.008 0.000 0.804 84 E CB -0.091 29.609 29.700 0.000 0.000 0.745 84 E HN 0.508 nan 8.360 nan 0.000 0.458 85 A N -0.139 122.700 122.820 0.032 0.000 2.218 85 A HA 0.292 4.613 4.320 0.001 0.000 0.209 85 A C 1.638 179.260 177.584 0.062 0.000 1.168 85 A CA 0.954 53.017 52.037 0.044 0.000 0.804 85 A CB -0.099 18.930 19.000 0.049 0.000 0.834 85 A HN 0.255 nan 8.150 nan 0.000 0.482 86 G N -1.151 107.694 108.800 0.075 0.000 2.176 86 G HA2 -0.167 3.793 3.960 0.001 0.000 0.252 86 G HA3 -0.167 3.793 3.960 0.001 0.000 0.252 86 G C 0.023 175.031 174.900 0.180 0.000 1.024 86 G CA 0.302 45.470 45.100 0.113 0.000 0.755 86 G HN 0.819 nan 8.290 nan 0.000 0.507 87 V N 0.675 120.674 119.914 0.141 0.000 2.581 87 V HA 0.555 4.676 4.120 0.001 0.000 0.303 87 V C -1.745 174.390 176.094 0.069 0.000 1.041 87 V CA -1.841 60.524 62.300 0.107 0.000 0.907 87 V CB 2.095 33.984 31.823 0.111 0.000 0.994 87 V HN 0.097 nan 8.190 nan 0.000 0.442 88 P HA 0.188 nan 4.420 nan 0.000 0.271 88 P C -1.113 176.256 177.300 0.114 0.000 1.218 88 P CA -0.101 62.934 63.100 -0.109 0.000 0.780 88 P CB 0.337 31.816 31.700 -0.369 0.000 0.901 89 F N 4.173 124.129 119.950 0.010 0.000 2.388 89 F HA 0.444 4.972 4.527 0.001 0.000 0.358 89 F C -0.930 174.901 175.800 0.050 0.000 1.122 89 F CA -0.714 57.341 58.000 0.091 0.000 1.056 89 F CB 0.401 39.449 39.000 0.079 0.000 1.155 89 F HN 0.065 nan 8.300 nan 0.000 0.461 90 I N 7.248 127.597 120.570 -0.368 0.000 2.441 90 I HA 0.357 4.528 4.170 0.001 0.000 0.295 90 I C -0.497 175.325 176.117 -0.493 0.000 0.994 90 I CA -0.964 60.167 61.300 -0.281 0.000 1.144 90 I CB 1.439 39.415 38.000 -0.041 0.000 1.314 90 I HN 0.230 nan 8.210 nan 0.000 0.445 91 V N 5.577 125.319 119.914 -0.288 0.000 2.472 91 V HA 0.276 4.396 4.120 0.001 0.000 0.290 91 V C 0.235 176.297 176.094 -0.053 0.000 1.037 91 V CA -0.790 61.403 62.300 -0.178 0.000 0.908 91 V CB 1.830 33.627 31.823 -0.043 0.000 0.985 91 V HN 0.783 nan 8.190 nan 0.000 0.454 92 N N 3.470 122.140 118.700 -0.050 0.000 2.472 92 N HA 0.234 4.975 4.740 0.001 0.000 0.277 92 N C 0.456 175.969 175.510 0.006 0.000 1.081 92 N CA 0.057 53.097 53.050 -0.017 0.000 0.973 92 N CB 0.772 39.199 38.487 -0.099 0.000 1.105 92 N HN 0.712 nan 8.380 nan 0.000 0.470 93 D N 0.080 120.489 120.400 0.015 0.000 3.624 93 D HA -0.274 4.367 4.640 0.001 0.000 0.198 93 D C -0.535 175.770 176.300 0.007 0.000 1.553 93 D CA 1.569 55.570 54.000 0.001 0.000 2.254 93 D CB -0.986 39.815 40.800 0.000 0.000 1.308 93 D HN 0.682 nan 8.370 nan 0.000 0.404 94 D N 1.174 121.591 120.400 0.028 0.000 2.441 94 D HA 0.145 4.786 4.640 0.001 0.000 0.243 94 D C 1.457 177.777 176.300 0.033 0.000 1.257 94 D CA 0.073 54.097 54.000 0.041 0.000 1.027 94 D CB 0.517 41.364 40.800 0.078 0.000 1.084 94 D HN 0.034 nan 8.370 nan 0.000 0.514 95 V N 3.446 123.370 119.914 0.017 0.000 2.343 95 V HA -0.218 3.903 4.120 0.001 0.000 0.247 95 V C 2.383 178.489 176.094 0.021 0.000 1.051 95 V CA 1.705 64.012 62.300 0.012 0.000 1.036 95 V CB -0.386 31.436 31.823 -0.001 0.000 0.654 95 V HN 0.578 nan 8.190 nan 0.000 0.451 96 E N -0.098 120.116 120.200 0.023 0.000 2.085 96 E HA -0.273 4.078 4.350 0.001 0.000 0.194 96 E C 2.183 178.804 176.600 0.034 0.000 0.994 96 E CA 1.561 57.976 56.400 0.025 0.000 0.801 96 E CB -0.126 29.589 29.700 0.024 0.000 0.743 96 E HN 0.452 nan 8.360 nan 0.000 0.453 97 L N 0.757 122.008 121.223 0.047 0.000 2.056 97 L HA -0.071 4.269 4.340 0.001 0.000 0.207 97 L C 2.264 179.173 176.870 0.064 0.000 1.078 97 L CA 2.103 56.977 54.840 0.057 0.000 0.749 97 L CB -0.660 41.450 42.059 0.085 0.000 0.901 97 L HN 0.172 nan 8.230 nan 0.000 0.433 98 A N -0.583 122.275 122.820 0.064 0.000 1.902 98 A HA -0.167 4.154 4.320 0.001 0.000 0.217 98 A C 2.246 179.867 177.584 0.061 0.000 1.181 98 A CA 2.031 54.112 52.037 0.073 0.000 0.623 98 A CB -0.842 18.186 19.000 0.047 0.000 0.818 98 A HN 0.503 nan 8.150 nan 0.000 0.443 99 L N -0.735 120.512 121.223 0.040 0.000 2.072 99 L HA -0.173 4.168 4.340 0.001 0.000 0.205 99 L C 2.335 179.220 176.870 0.026 0.000 1.079 99 L CA 1.537 56.395 54.840 0.030 0.000 0.752 99 L CB -0.670 41.401 42.059 0.020 0.000 0.906 99 L HN 0.485 nan 8.230 nan 0.000 0.436 100 N N 0.053 118.768 118.700 0.024 0.000 2.166 100 N HA -0.150 4.591 4.740 0.001 0.000 0.186 100 N C 1.697 177.211 175.510 0.006 0.000 1.019 100 N CA 0.910 53.969 53.050 0.014 0.000 0.856 100 N CB -0.009 38.486 38.487 0.014 0.000 0.993 100 N HN 0.284 nan 8.380 nan 0.000 0.426 101 L N 0.616 121.848 121.223 0.014 0.000 2.558 101 L HA 0.140 4.481 4.340 0.001 0.000 0.225 101 L C 0.026 176.898 176.870 0.003 0.000 1.128 101 L CA 0.194 55.028 54.840 -0.010 0.000 0.868 101 L CB -0.022 42.029 42.059 -0.013 0.000 1.006 101 L HN 0.079 nan 8.230 nan 0.000 0.454 102 K N 0.032 120.451 120.400 0.032 0.000 3.162 102 K HA -0.161 4.159 4.320 0.001 0.000 0.268 102 K C 0.349 176.996 176.600 0.078 0.000 1.062 102 K CA 0.276 56.586 56.287 0.040 0.000 0.769 102 K CB -1.685 30.825 32.500 0.017 0.000 1.274 102 K HN 0.353 nan 8.250 nan 0.000 0.478 103 A N 0.667 123.568 122.820 0.136 0.000 2.386 103 A HA 0.060 4.380 4.320 0.001 0.000 0.246 103 A C 1.144 178.823 177.584 0.158 0.000 1.089 103 A CA 0.141 52.332 52.037 0.257 0.000 0.790 103 A CB 0.255 19.431 19.000 0.293 0.000 1.042 103 A HN 0.325 nan 8.150 nan 0.000 0.497 104 D N -0.129 120.371 120.400 0.168 0.000 2.323 104 D HA 0.226 4.866 4.640 0.001 0.000 0.209 104 D C 0.821 177.152 176.300 0.052 0.000 0.973 104 D CA 1.588 55.640 54.000 0.086 0.000 0.874 104 D CB 0.336 41.164 40.800 0.048 0.000 0.930 104 D HN 0.729 nan 8.370 nan 0.000 0.521 105 G N 0.113 108.942 108.800 0.048 0.000 2.495 105 G HA2 0.460 4.421 3.960 0.001 0.000 0.294 105 G HA3 0.460 4.421 3.960 0.001 0.000 0.294 105 G C -2.073 172.840 174.900 0.022 0.000 1.397 105 G CA -0.638 44.484 45.100 0.037 0.000 0.790 105 G HN 0.038 nan 8.290 nan 0.000 0.486 106 I N -0.773 119.812 120.570 0.024 0.000 2.686 106 I HA 0.758 4.929 4.170 0.001 0.000 0.295 106 I C -1.348 174.782 176.117 0.021 0.000 1.114 106 I CA -0.904 60.403 61.300 0.012 0.000 1.038 106 I CB 2.379 40.370 38.000 -0.015 0.000 1.238 106 I HN 0.736 nan 8.210 nan 0.000 0.420 107 H N 6.771 125.816 119.070 -0.042 0.000 2.547 107 H HA 0.780 5.337 4.556 0.001 0.000 0.342 107 H C -1.105 174.177 175.328 -0.077 0.000 1.048 107 H CA -0.581 55.434 56.048 -0.056 0.000 1.204 107 H CB 1.203 30.979 29.762 0.024 0.000 1.493 107 H HN 0.571 nan 8.280 nan 0.000 0.511 108 I N 1.859 122.105 120.570 -0.541 0.000 2.957 108 I HA 0.860 5.030 4.170 0.001 0.000 0.310 108 I C -0.094 175.829 176.117 -0.323 0.000 1.063 108 I CA -1.206 59.917 61.300 -0.295 0.000 1.033 108 I CB 2.285 40.164 38.000 -0.201 0.000 1.230 108 I HN 0.655 nan 8.210 nan 0.000 0.447 109 G N 1.089 109.808 108.800 -0.135 0.000 2.820 109 G HA2 0.325 4.286 3.960 0.001 0.000 0.291 109 G HA3 0.325 4.286 3.960 0.001 0.000 0.291 109 G C -0.038 174.818 174.900 -0.073 0.000 1.323 109 G CA -0.377 44.676 45.100 -0.077 0.000 1.055 109 G HN 0.647 nan 8.290 nan 0.000 0.520 110 Q N -0.354 119.427 119.800 -0.032 0.000 2.083 110 Q HA -0.054 4.287 4.340 0.001 0.000 0.198 110 Q C 2.232 178.224 176.000 -0.012 0.000 0.969 110 Q CA 1.323 57.111 55.803 -0.026 0.000 0.838 110 Q CB -0.093 28.654 28.738 0.015 0.000 0.900 110 Q HN 0.778 nan 8.270 nan 0.000 0.436 111 E N 0.701 120.904 120.200 0.006 0.000 2.268 111 E HA -0.096 4.255 4.350 0.001 0.000 0.195 111 E C 0.722 177.315 176.600 -0.011 0.000 0.995 111 E CA 0.133 56.533 56.400 0.000 0.000 0.836 111 E CB 0.178 29.882 29.700 0.007 0.000 0.763 111 E HN 0.336 nan 8.360 nan 0.000 0.491 112 D N 0.514 120.902 120.400 -0.020 0.000 1.880 112 D HA 0.012 4.653 4.640 0.001 0.000 0.265 112 D C 0.673 176.955 176.300 -0.031 0.000 1.095 112 D CA 0.623 54.606 54.000 -0.028 0.000 0.954 112 D CB 0.112 40.886 40.800 -0.043 0.000 1.234 112 D HN 0.058 nan 8.370 nan 0.000 0.465 113 A N -0.209 122.587 122.820 -0.039 0.000 3.204 113 A HA 0.197 4.518 4.320 0.001 0.000 0.197 113 A C 0.351 177.908 177.584 -0.045 0.000 1.915 113 A CA -0.152 51.863 52.037 -0.036 0.000 0.878 113 A CB 0.025 19.006 19.000 -0.033 0.000 1.868 113 A HN 0.482 nan 8.150 nan 0.000 0.685 114 N N -0.502 118.172 118.700 -0.043 0.000 2.425 114 N HA 0.375 5.115 4.740 0.001 0.000 0.268 114 N C 0.743 176.218 175.510 -0.058 0.000 0.991 114 N CA 0.395 53.417 53.050 -0.047 0.000 0.931 114 N CB 1.742 40.207 38.487 -0.036 0.000 1.130 114 N HN 0.548 nan 8.380 nan 0.000 0.493 115 A N 4.914 127.691 122.820 -0.072 0.000 1.940 115 A HA -0.165 4.156 4.320 0.001 0.000 0.219 115 A C 1.970 179.513 177.584 -0.068 0.000 1.176 115 A CA 1.402 53.387 52.037 -0.086 0.000 0.631 115 A CB -0.197 18.741 19.000 -0.103 0.000 0.814 115 A HN 0.805 nan 8.150 nan 0.000 0.446 116 K N -0.761 119.607 120.400 -0.054 0.000 2.057 116 K HA -0.178 4.143 4.320 0.001 0.000 0.207 116 K C 2.137 178.715 176.600 -0.037 0.000 1.049 116 K CA 1.524 57.786 56.287 -0.042 0.000 0.931 116 K CB -0.140 32.340 32.500 -0.034 0.000 0.714 116 K HN 0.704 nan 8.250 nan 0.000 0.440 117 E N 0.722 120.901 120.200 -0.036 0.000 2.072 117 E HA -0.156 4.195 4.350 0.001 0.000 0.191 117 E C 1.958 178.540 176.600 -0.031 0.000 0.985 117 E CA 0.930 57.313 56.400 -0.029 0.000 0.801 117 E CB 0.213 29.896 29.700 -0.027 0.000 0.750 117 E HN 0.012 nan 8.360 nan 0.000 0.452 118 V N 1.268 121.158 119.914 -0.041 0.000 2.295 118 V HA -0.262 3.858 4.120 0.001 0.000 0.246 118 V C 2.525 178.595 176.094 -0.041 0.000 1.049 118 V CA 2.020 64.294 62.300 -0.044 0.000 1.024 118 V CB -0.621 31.165 31.823 -0.062 0.000 0.648 118 V HN 0.228 nan 8.190 nan 0.000 0.447 119 R N 1.495 121.967 120.500 -0.047 0.000 2.105 119 R HA -0.140 4.201 4.340 0.001 0.000 0.239 119 R C 2.041 178.325 176.300 -0.026 0.000 1.135 119 R CA 2.111 58.187 56.100 -0.040 0.000 0.967 119 R CB -1.040 29.234 30.300 -0.044 0.000 0.861 119 R HN 0.443 nan 8.270 nan 0.000 0.442 120 A N -0.068 122.738 122.820 -0.024 0.000 1.969 120 A HA 0.099 4.420 4.320 0.001 0.000 0.218 120 A C 2.309 179.885 177.584 -0.013 0.000 1.169 120 A CA 1.497 53.524 52.037 -0.017 0.000 0.635 120 A CB -0.795 18.195 19.000 -0.016 0.000 0.810 120 A HN 0.487 nan 8.150 nan 0.000 0.445 121 A N 0.197 123.009 122.820 -0.014 0.000 2.016 121 A HA 0.125 4.445 4.320 0.001 0.000 0.217 121 A C 1.890 179.471 177.584 -0.006 0.000 1.162 121 A CA 1.167 53.198 52.037 -0.009 0.000 0.662 121 A CB -0.568 18.426 19.000 -0.010 0.000 0.812 121 A HN 0.953 nan 8.150 nan 0.000 0.450 122 I N -4.725 115.840 120.570 -0.008 0.000 3.956 122 I HA 0.464 4.635 4.170 0.001 0.000 0.333 122 I C 1.166 177.283 176.117 0.001 0.000 1.302 122 I CA 0.365 61.664 61.300 -0.003 0.000 1.122 122 I CB -0.351 37.645 38.000 -0.006 0.000 1.013 122 I HN 0.339 nan 8.210 nan 0.000 0.405 123 G N 2.832 111.630 108.800 -0.002 0.000 2.596 123 G HA2 -0.337 3.624 3.960 0.001 0.000 0.304 123 G HA3 -0.337 3.624 3.960 0.001 0.000 0.304 123 G C 0.197 175.099 174.900 0.002 0.000 1.189 123 G CA 0.699 45.800 45.100 0.001 0.000 0.986 123 G HN 0.483 nan 8.290 nan 0.000 0.548 124 D N 1.277 121.682 120.400 0.008 0.000 2.388 124 D HA 0.228 4.868 4.640 0.001 0.000 0.221 124 D C 1.300 177.611 176.300 0.018 0.000 1.133 124 D CA -0.039 53.968 54.000 0.012 0.000 0.831 124 D CB 0.071 40.880 40.800 0.015 0.000 0.962 124 D HN 0.440 nan 8.370 nan 0.000 0.502 125 M N 0.660 120.270 119.600 0.017 0.000 2.207 125 M HA 0.113 4.594 4.480 0.001 0.000 0.311 125 M C 0.035 176.347 176.300 0.020 0.000 1.127 125 M CA -0.020 55.294 55.300 0.024 0.000 1.181 125 M CB 0.954 33.567 32.600 0.022 0.000 1.409 125 M HN -0.192 nan 8.290 nan 0.000 0.461 126 I N 3.478 124.067 120.570 0.032 0.000 2.618 126 I HA 0.028 4.199 4.170 0.001 0.000 0.284 126 I C -0.616 175.514 176.117 0.023 0.000 1.146 126 I CA -0.201 61.128 61.300 0.048 0.000 1.425 126 I CB 0.535 38.580 38.000 0.076 0.000 1.383 126 I HN 0.462 nan 8.210 nan 0.000 0.562 127 L N 7.021 128.226 121.223 -0.029 0.000 2.349 127 L HA 0.725 5.066 4.340 0.001 0.000 0.278 127 L C -0.184 176.452 176.870 -0.391 0.000 0.996 127 L CA 0.062 54.816 54.840 -0.145 0.000 0.825 127 L CB 1.471 43.451 42.059 -0.133 0.000 1.243 127 L HN 0.541 nan 8.230 nan 0.000 0.412 128 G N 4.138 112.580 108.800 -0.597 0.000 2.416 128 G HA2 0.654 4.614 3.960 0.001 0.000 0.329 128 G HA3 0.654 4.614 3.960 0.001 0.000 0.329 128 G C -1.689 172.668 174.900 -0.904 0.000 1.173 128 G CA -0.521 43.781 45.100 -1.329 0.000 0.929 128 G HN 0.501 nan 8.290 nan 0.000 0.475 129 V N 1.063 120.542 119.914 -0.725 0.000 2.638 129 V HA 0.680 4.801 4.120 0.001 0.000 0.306 129 V C 0.468 176.364 176.094 -0.330 0.000 1.052 129 V CA -0.974 61.009 62.300 -0.528 0.000 0.885 129 V CB 1.528 33.154 31.823 -0.329 0.000 0.999 129 V HN 1.136 nan 8.190 nan 0.000 0.424 130 A N 3.552 126.201 122.820 -0.285 0.000 2.401 130 A HA 0.849 5.170 4.320 0.001 0.000 0.259 130 A C 0.261 177.644 177.584 -0.335 0.000 1.103 130 A CA 0.317 52.271 52.037 -0.140 0.000 0.789 130 A CB 0.502 19.496 19.000 -0.011 0.000 1.035 130 A HN 1.583 nan 8.150 nan 0.000 0.491 131 A N 2.004 124.573 122.820 -0.419 0.000 2.449 131 A HA 0.701 5.022 4.320 0.001 0.000 0.302 131 A C -0.162 177.093 177.584 -0.549 0.000 1.048 131 A CA -0.613 51.148 52.037 -0.460 0.000 0.708 131 A CB 0.884 19.764 19.000 -0.200 0.000 1.274 131 A HN 0.912 nan 8.150 nan 0.000 0.410 132 H N 0.639 119.701 119.070 -0.012 0.000 3.170 132 H HA 0.173 4.730 4.556 0.001 0.000 0.264 132 H C 0.422 175.741 175.328 -0.014 0.000 1.113 132 H CA 1.067 57.107 56.048 -0.014 0.000 1.194 132 H CB 0.754 30.507 29.762 -0.015 0.000 1.553 132 H HN 0.797 nan 8.280 nan 0.000 0.538 133 T N -2.682 111.899 114.554 0.045 0.000 2.901 133 T HA 0.293 4.644 4.350 0.001 0.000 0.293 133 T C 1.094 175.793 174.700 -0.002 0.000 1.084 133 T CA -0.825 61.291 62.100 0.027 0.000 1.008 133 T CB 2.553 71.438 68.868 0.030 0.000 1.170 133 T HN -0.119 nan 8.240 nan 0.000 0.509 134 M N 1.677 121.276 119.600 -0.000 0.000 2.108 134 M HA 0.010 4.491 4.480 0.001 0.000 0.261 134 M C 2.196 178.488 176.300 -0.013 0.000 1.066 134 M CA 1.934 57.230 55.300 -0.007 0.000 1.107 134 M CB -1.331 31.267 32.600 -0.003 0.000 1.356 134 M HN 0.729 nan 8.290 nan 0.000 0.406 135 S N 0.362 116.056 115.700 -0.010 0.000 2.368 135 S HA -0.170 4.301 4.470 0.001 0.000 0.225 135 S C 1.762 176.347 174.600 -0.025 0.000 1.030 135 S CA 1.691 59.882 58.200 -0.014 0.000 0.999 135 S CB -0.484 62.711 63.200 -0.009 0.000 0.844 135 S HN 0.616 nan 8.310 nan 0.000 0.459 136 E N 0.514 120.696 120.200 -0.031 0.000 2.106 136 E HA -0.080 4.271 4.350 0.001 0.000 0.192 136 E C 2.116 178.676 176.600 -0.066 0.000 0.984 136 E CA 0.983 57.351 56.400 -0.054 0.000 0.806 136 E CB -0.221 29.436 29.700 -0.072 0.000 0.750 136 E HN 0.276 nan 8.360 nan 0.000 0.458 137 V N 1.828 121.709 119.914 -0.055 0.000 2.295 137 V HA -0.269 3.852 4.120 0.001 0.000 0.246 137 V C 2.136 178.205 176.094 -0.041 0.000 1.049 137 V CA 1.826 64.096 62.300 -0.050 0.000 1.024 137 V CB -0.378 31.426 31.823 -0.032 0.000 0.648 137 V HN 0.185 nan 8.190 nan 0.000 0.447 138 K N -0.345 120.036 120.400 -0.031 0.000 2.097 138 K HA -0.243 4.078 4.320 0.001 0.000 0.206 138 K C 2.262 178.843 176.600 -0.032 0.000 1.049 138 K CA 1.528 57.800 56.287 -0.026 0.000 0.933 138 K CB -0.178 32.311 32.500 -0.019 0.000 0.717 138 K HN 0.331 nan 8.250 nan 0.000 0.442 139 Q N 0.938 120.715 119.800 -0.038 0.000 2.119 139 Q HA -0.064 4.277 4.340 0.001 0.000 0.201 139 Q C 1.840 177.807 176.000 -0.055 0.000 0.972 139 Q CA 1.696 57.474 55.803 -0.042 0.000 0.847 139 Q CB -0.191 28.522 28.738 -0.043 0.000 0.903 139 Q HN 0.297 nan 8.270 nan 0.000 0.433 140 A N 0.301 123.080 122.820 -0.068 0.000 1.902 140 A HA -0.227 4.093 4.320 0.001 0.000 0.217 140 A C 2.047 179.587 177.584 -0.074 0.000 1.181 140 A CA 1.680 53.664 52.037 -0.089 0.000 0.623 140 A CB -0.727 18.206 19.000 -0.111 0.000 0.818 140 A HN 0.582 nan 8.150 nan 0.000 0.443 141 E N -0.461 119.707 120.200 -0.054 0.000 2.051 141 E HA -0.247 4.104 4.350 0.001 0.000 0.192 141 E C 2.061 178.640 176.600 -0.035 0.000 0.991 141 E CA 1.328 57.704 56.400 -0.039 0.000 0.799 141 E CB -0.165 29.520 29.700 -0.025 0.000 0.748 141 E HN 0.748 nan 8.360 nan 0.000 0.449 142 E N 0.065 120.245 120.200 -0.034 0.000 2.153 142 E HA -0.205 4.145 4.350 0.001 0.000 0.194 142 E C 1.114 177.694 176.600 -0.034 0.000 0.988 142 E CA 1.347 57.730 56.400 -0.029 0.000 0.811 142 E CB 0.077 29.761 29.700 -0.027 0.000 0.746 142 E HN 0.239 nan 8.360 nan 0.000 0.466 143 D N -1.022 119.352 120.400 -0.045 0.000 2.363 143 D HA 0.018 4.658 4.640 0.001 0.000 0.220 143 D C 1.045 177.314 176.300 -0.052 0.000 0.994 143 D CA 1.071 55.041 54.000 -0.049 0.000 0.890 143 D CB 0.576 41.339 40.800 -0.062 0.000 0.906 143 D HN 0.409 nan 8.370 nan 0.000 0.530 144 G N 0.031 108.801 108.800 -0.050 0.000 2.138 144 G HA2 -0.130 3.830 3.960 0.001 0.000 0.193 144 G HA3 -0.130 3.830 3.960 0.001 0.000 0.193 144 G C 0.456 175.319 174.900 -0.063 0.000 0.998 144 G CA 0.013 45.086 45.100 -0.047 0.000 0.668 144 G HN 0.562 nan 8.290 nan 0.000 0.516 145 A N -0.041 122.727 122.820 -0.087 0.000 2.445 145 A HA 0.556 4.877 4.320 0.001 0.000 0.242 145 A C 1.129 178.663 177.584 -0.084 0.000 1.075 145 A CA 0.749 52.709 52.037 -0.129 0.000 0.777 145 A CB 0.363 19.255 19.000 -0.179 0.000 1.013 145 A HN 0.183 nan 8.150 nan 0.000 0.493 146 D N -0.805 119.545 120.400 -0.084 0.000 2.327 146 D HA 0.151 4.792 4.640 0.001 0.000 0.205 146 D C -0.251 176.120 176.300 0.119 0.000 0.989 146 D CA 1.556 55.570 54.000 0.024 0.000 0.873 146 D CB 0.153 40.997 40.800 0.072 0.000 0.955 146 D HN 0.664 nan 8.370 nan 0.000 0.515 147 Y N -1.245 119.053 120.300 -0.004 0.000 2.641 147 Y HA 0.458 5.009 4.550 0.001 0.000 0.333 147 Y C -1.410 174.501 175.900 0.018 0.000 1.174 147 Y CA -1.683 56.425 58.100 0.013 0.000 1.057 147 Y CB 0.810 39.287 38.460 0.029 0.000 1.322 147 Y HN -0.245 nan 8.280 nan 0.000 0.457 148 V N -0.237 119.805 119.914 0.213 0.000 2.769 148 V HA 1.027 5.148 4.120 0.001 0.000 0.312 148 V C -0.034 176.228 176.094 0.281 0.000 1.061 148 V CA -0.449 61.910 62.300 0.098 0.000 0.931 148 V CB 1.464 33.293 31.823 0.011 0.000 1.010 148 V HN 1.476 nan 8.190 nan 0.000 0.433 149 G N 3.820 112.764 108.800 0.240 0.000 2.370 149 G HA2 0.649 4.610 3.960 0.001 0.000 0.317 149 G HA3 0.649 4.610 3.960 0.001 0.000 0.317 149 G C -0.862 174.085 174.900 0.079 0.000 1.162 149 G CA -0.708 44.528 45.100 0.226 0.000 0.922 149 G HN 0.791 nan 8.290 nan 0.000 0.454 150 L N 2.454 123.710 121.223 0.055 0.000 2.322 150 L HA 0.877 5.218 4.340 0.001 0.000 0.281 150 L C 0.667 177.558 176.870 0.033 0.000 1.014 150 L CA -0.534 54.323 54.840 0.027 0.000 0.815 150 L CB 1.817 43.885 42.059 0.014 0.000 1.247 150 L HN 0.772 nan 8.230 nan 0.000 0.421 151 G N 3.145 111.996 108.800 0.085 0.000 2.321 151 G HA2 0.342 4.302 3.960 0.001 0.000 0.296 151 G HA3 0.342 4.302 3.960 0.001 0.000 0.296 151 G C -3.331 171.626 174.900 0.094 0.000 1.287 151 G CA -0.726 44.404 45.100 0.050 0.000 0.846 151 G HN 0.248 nan 8.290 nan 0.000 0.508 152 P HA 0.342 nan 4.420 nan 0.000 0.276 152 P C 0.933 178.183 177.300 -0.083 0.000 1.235 152 P CA -0.491 62.594 63.100 -0.025 0.000 0.772 152 P CB 0.934 32.621 31.700 -0.021 0.000 0.871 153 I N 1.917 122.389 120.570 -0.164 0.000 2.233 153 I HA -0.085 4.086 4.170 0.001 0.000 0.243 153 I C 0.759 176.564 176.117 -0.521 0.000 1.093 153 I CA 1.471 62.520 61.300 -0.419 0.000 1.380 153 I CB -0.913 36.703 38.000 -0.641 0.000 1.067 153 I HN 0.351 nan 8.210 nan 0.000 0.413 154 Y N -0.469 119.837 120.300 0.009 0.000 2.633 154 Y HA 0.452 5.003 4.550 0.001 0.000 0.339 154 Y C -2.241 173.660 175.900 0.003 0.000 1.045 154 Y CA -2.726 55.378 58.100 0.007 0.000 1.098 154 Y CB 0.324 38.790 38.460 0.011 0.000 1.296 154 Y HN -0.210 nan 8.280 nan 0.000 0.494 155 P HA 0.081 nan 4.420 nan 0.000 0.268 155 P C -0.600 176.748 177.300 0.079 0.000 1.205 155 P CA 0.267 63.420 63.100 0.090 0.000 0.771 155 P CB 0.733 32.473 31.700 0.067 0.000 0.858 156 T N 0.686 115.268 114.554 0.046 0.000 2.982 156 T HA 0.247 4.597 4.350 0.001 0.000 0.321 156 T C -0.119 174.590 174.700 0.015 0.000 1.229 156 T CA -0.487 61.634 62.100 0.035 0.000 1.044 156 T CB 1.000 69.888 68.868 0.034 0.000 1.184 156 T HN 0.341 nan 8.240 nan 0.000 0.477 157 E N 1.485 121.692 120.200 0.012 0.000 2.511 157 E HA 0.101 4.452 4.350 0.001 0.000 0.209 157 E C 1.360 177.959 176.600 -0.002 0.000 0.986 157 E CA 0.076 56.478 56.400 0.003 0.000 0.974 157 E CB 0.419 30.123 29.700 0.005 0.000 1.030 157 E HN 0.667 nan 8.360 nan 0.000 0.490 158 T N 1.500 116.054 114.554 -0.001 0.000 2.759 158 T HA -0.163 4.188 4.350 0.001 0.000 0.269 158 T C 0.988 175.674 174.700 -0.022 0.000 1.042 158 T CA 1.302 63.397 62.100 -0.009 0.000 1.140 158 T CB 0.013 68.875 68.868 -0.009 0.000 0.864 158 T HN -0.024 nan 8.240 nan 0.000 0.455 159 K N 0.975 121.361 120.400 -0.024 0.000 2.483 159 K HA 0.290 4.611 4.320 0.001 0.000 0.256 159 K C 0.416 177.000 176.600 -0.025 0.000 0.961 159 K CA -0.479 55.790 56.287 -0.030 0.000 0.873 159 K CB 0.981 33.459 32.500 -0.036 0.000 1.107 159 K HN -0.071 nan 8.250 nan 0.000 0.432 160 K N 1.474 121.860 120.400 -0.024 0.000 2.076 160 K HA -0.026 4.295 4.320 0.001 0.000 0.204 160 K C -0.002 176.581 176.600 -0.029 0.000 1.051 160 K CA 0.798 57.071 56.287 -0.022 0.000 0.949 160 K CB 0.221 32.710 32.500 -0.018 0.000 0.726 160 K HN 0.578 nan 8.250 nan 0.000 0.443 161 D N 2.285 122.666 120.400 -0.031 0.000 2.941 161 D HA -0.041 4.600 4.640 0.001 0.000 0.236 161 D C -0.095 176.172 176.300 -0.055 0.000 1.147 161 D CA 0.576 54.554 54.000 -0.037 0.000 0.975 161 D CB -0.102 40.680 40.800 -0.030 0.000 1.162 161 D HN 0.067 nan 8.370 nan 0.000 0.444 162 T N -0.038 114.480 114.554 -0.060 0.000 2.909 162 T HA 0.198 4.549 4.350 0.001 0.000 0.289 162 T C 0.677 175.304 174.700 -0.121 0.000 1.005 162 T CA -0.737 61.311 62.100 -0.087 0.000 1.084 162 T CB 1.264 70.097 68.868 -0.060 0.000 0.975 162 T HN -0.018 nan 8.240 nan 0.000 0.509 163 R N 1.749 122.125 120.500 -0.206 0.000 2.652 163 R HA 0.540 4.881 4.340 0.001 0.000 0.272 163 R C 0.477 176.699 176.300 -0.131 0.000 1.162 163 R CA -0.482 55.484 56.100 -0.224 0.000 1.199 163 R CB -0.111 29.926 30.300 -0.438 0.000 1.166 163 R HN 0.813 nan 8.270 nan 0.000 0.597 164 A N 0.885 123.647 122.820 -0.097 0.000 2.511 164 A HA 0.163 4.483 4.320 0.001 0.000 0.242 164 A C 0.244 177.800 177.584 -0.047 0.000 1.069 164 A CA -0.371 51.633 52.037 -0.056 0.000 0.763 164 A CB 0.164 19.141 19.000 -0.039 0.000 1.001 164 A HN 0.384 nan 8.150 nan 0.000 0.498 165 V N 3.070 122.966 119.914 -0.030 0.000 2.599 165 V HA -0.001 4.120 4.120 0.001 0.000 0.300 165 V C 1.369 177.445 176.094 -0.030 0.000 1.034 165 V CA 1.379 63.664 62.300 -0.026 0.000 1.115 165 V CB 0.530 32.353 31.823 -0.000 0.000 0.934 165 V HN 1.082 nan 8.190 nan 0.000 0.485 166 Q N 4.086 123.857 119.800 -0.048 0.000 2.149 166 Q HA 0.405 4.745 4.340 0.001 0.000 0.221 166 Q C 0.883 176.839 176.000 -0.074 0.000 0.807 166 Q CA 0.240 56.017 55.803 -0.044 0.000 1.000 166 Q CB 0.816 29.539 28.738 -0.026 0.000 1.157 166 Q HN 0.942 nan 8.270 nan 0.000 0.487 167 G N 1.774 110.496 108.800 -0.130 0.000 2.594 167 G HA2 -0.398 3.563 3.960 0.001 0.000 0.297 167 G HA3 -0.398 3.563 3.960 0.001 0.000 0.297 167 G C 0.603 175.391 174.900 -0.188 0.000 1.273 167 G CA 1.031 46.016 45.100 -0.191 0.000 0.974 167 G HN 0.795 nan 8.290 nan 0.000 0.552 168 V N -2.446 117.396 119.914 -0.121 0.000 3.444 168 V HA 0.440 4.561 4.120 0.001 0.000 0.308 168 V C 2.128 178.197 176.094 -0.041 0.000 1.371 168 V CA 1.472 63.722 62.300 -0.083 0.000 1.141 168 V CB 0.094 31.886 31.823 -0.052 0.000 1.037 168 V HN 0.779 nan 8.190 nan 0.000 0.433 169 S N 1.553 117.232 115.700 -0.036 0.000 2.359 169 S HA -0.200 4.270 4.470 0.001 0.000 0.223 169 S C 1.745 176.338 174.600 -0.011 0.000 1.039 169 S CA 2.379 60.568 58.200 -0.017 0.000 1.042 169 S CB -0.461 62.731 63.200 -0.014 0.000 0.915 169 S HN 0.603 nan 8.310 nan 0.000 0.439 170 L N 1.728 122.944 121.223 -0.012 0.000 2.093 170 L HA 0.049 4.390 4.340 0.001 0.000 0.208 170 L C 1.893 178.761 176.870 -0.003 0.000 1.085 170 L CA 1.370 56.208 54.840 -0.004 0.000 0.755 170 L CB -0.617 41.444 42.059 0.002 0.000 0.904 170 L HN 0.313 nan 8.230 nan 0.000 0.435 171 I N -0.598 119.967 120.570 -0.008 0.000 2.163 171 I HA -0.318 3.853 4.170 0.001 0.000 0.243 171 I C 2.362 178.481 176.117 0.003 0.000 1.085 171 I CA 1.610 62.909 61.300 -0.001 0.000 1.347 171 I CB -0.439 37.557 38.000 -0.007 0.000 1.044 171 I HN 0.335 nan 8.210 nan 0.000 0.408 172 E N 1.003 121.204 120.200 0.001 0.000 2.051 172 E HA -0.220 4.131 4.350 0.001 0.000 0.192 172 E C 2.363 178.967 176.600 0.006 0.000 0.991 172 E CA 1.338 57.742 56.400 0.006 0.000 0.799 172 E CB -0.234 29.469 29.700 0.005 0.000 0.748 172 E HN 0.528 nan 8.360 nan 0.000 0.449 173 A N 1.067 123.889 122.820 0.004 0.000 1.877 173 A HA -0.161 4.159 4.320 0.001 0.000 0.216 173 A C 2.539 180.126 177.584 0.004 0.000 1.186 173 A CA 1.298 53.337 52.037 0.004 0.000 0.620 173 A CB -0.772 18.230 19.000 0.002 0.000 0.822 173 A HN 0.118 nan 8.150 nan 0.000 0.443 174 V N 0.268 120.184 119.914 0.004 0.000 2.287 174 V HA -0.262 3.859 4.120 0.001 0.000 0.248 174 V C 2.777 178.876 176.094 0.008 0.000 1.053 174 V CA 2.178 64.481 62.300 0.005 0.000 1.027 174 V CB -0.798 31.028 31.823 0.006 0.000 0.646 174 V HN 0.460 nan 8.190 nan 0.000 0.447 175 R N 0.005 120.511 120.500 0.010 0.000 2.081 175 R HA -0.114 4.227 4.340 0.001 0.000 0.235 175 R C 2.302 178.609 176.300 0.011 0.000 1.131 175 R CA 1.318 57.425 56.100 0.012 0.000 0.960 175 R CB -0.970 29.339 30.300 0.016 0.000 0.856 175 R HN 0.356 nan 8.270 nan 0.000 0.436 176 R N 1.507 122.013 120.500 0.010 0.000 2.152 176 R HA -0.070 4.271 4.340 0.001 0.000 0.232 176 R C 1.685 177.990 176.300 0.007 0.000 1.117 176 R CA 1.457 57.562 56.100 0.009 0.000 0.981 176 R CB -0.294 30.010 30.300 0.008 0.000 0.870 176 R HN 0.316 nan 8.270 nan 0.000 0.451 177 Q N -1.193 118.610 119.800 0.006 0.000 2.444 177 Q HA 0.136 4.477 4.340 0.001 0.000 0.206 177 Q C 0.427 176.430 176.000 0.005 0.000 0.948 177 Q CA 0.569 56.375 55.803 0.004 0.000 0.946 177 Q CB 0.498 29.237 28.738 0.003 0.000 1.027 177 Q HN 0.628 nan 8.270 nan 0.000 0.513 178 G N 1.261 110.065 108.800 0.007 0.000 2.143 178 G HA2 -0.264 3.697 3.960 0.001 0.000 0.249 178 G HA3 -0.264 3.697 3.960 0.001 0.000 0.249 178 G C 0.115 175.019 174.900 0.007 0.000 0.981 178 G CA -0.221 44.883 45.100 0.007 0.000 0.665 178 G HN 0.330 nan 8.290 nan 0.000 0.528 179 I N 2.107 122.681 120.570 0.007 0.000 2.396 179 I HA 0.304 4.475 4.170 0.001 0.000 0.289 179 I C 1.479 177.604 176.117 0.012 0.000 1.056 179 I CA 0.492 61.797 61.300 0.007 0.000 1.365 179 I CB 1.420 39.423 38.000 0.005 0.000 1.407 179 I HN 0.244 nan 8.210 nan 0.000 0.509 180 S N 6.171 121.879 115.700 0.013 0.000 2.568 180 S HA 0.251 4.722 4.470 0.001 0.000 0.232 180 S C 0.445 175.059 174.600 0.023 0.000 0.975 180 S CA -0.513 57.697 58.200 0.018 0.000 0.949 180 S CB -0.141 63.069 63.200 0.016 0.000 0.829 180 S HN 0.590 nan 8.310 nan 0.000 0.479 181 I N 2.792 123.376 120.570 0.023 0.000 2.752 181 I HA 0.188 4.359 4.170 0.001 0.000 0.287 181 I C -2.488 173.660 176.117 0.052 0.000 1.188 181 I CA -2.070 59.250 61.300 0.033 0.000 1.427 181 I CB 0.885 38.900 38.000 0.025 0.000 1.365 181 I HN 0.041 nan 8.210 nan 0.000 0.585 182 P HA 0.166 nan 4.420 nan 0.000 0.264 182 P C -1.039 176.333 177.300 0.119 0.000 1.193 182 P CA 0.532 63.684 63.100 0.086 0.000 0.763 182 P CB 0.342 32.104 31.700 0.103 0.000 0.810 183 I N 2.701 123.322 120.570 0.085 0.000 2.545 183 I HA 0.475 4.646 4.170 0.001 0.000 0.292 183 I C -0.499 175.662 176.117 0.073 0.000 1.040 183 I CA -1.008 60.349 61.300 0.095 0.000 1.068 183 I CB 2.411 40.446 38.000 0.059 0.000 1.251 183 I HN 0.054 nan 8.210 nan 0.000 0.424 184 V N 4.896 124.870 119.914 0.099 0.000 2.656 184 V HA 0.791 4.912 4.120 0.001 0.000 0.307 184 V C 0.033 176.159 176.094 0.053 0.000 1.051 184 V CA -0.162 62.175 62.300 0.063 0.000 0.893 184 V CB 1.931 33.795 31.823 0.068 0.000 0.999 184 V HN 0.839 nan 8.190 nan 0.000 0.426 185 G N 5.086 113.899 108.800 0.022 0.000 2.476 185 G HA2 0.688 4.649 3.960 0.001 0.000 0.286 185 G HA3 0.688 4.649 3.960 0.001 0.000 0.286 185 G C -1.023 173.865 174.900 -0.020 0.000 1.177 185 G CA -0.431 44.667 45.100 -0.003 0.000 0.870 185 G HN 0.967 nan 8.290 nan 0.000 0.528 186 I N -0.538 120.014 120.570 -0.029 0.000 2.841 186 I HA 0.637 4.808 4.170 0.001 0.000 0.298 186 I C -0.282 175.823 176.117 -0.020 0.000 1.304 186 I CA -0.194 61.081 61.300 -0.041 0.000 1.019 186 I CB 2.222 40.176 38.000 -0.077 0.000 1.282 186 I HN 1.263 nan 8.210 nan 0.000 0.432 187 G N 4.219 113.022 108.800 0.006 0.000 3.199 187 G HA2 0.388 4.349 3.960 0.001 0.000 0.680 187 G HA3 0.388 4.349 3.960 0.001 0.000 0.680 187 G C 0.411 175.392 174.900 0.135 0.000 1.197 187 G CA -0.368 44.755 45.100 0.038 0.000 1.143 187 G HN 1.833 nan 8.290 nan 0.000 0.492 188 G N 0.399 109.280 108.800 0.134 0.000 2.203 188 G HA2 -0.229 3.731 3.960 0.001 0.000 0.263 188 G HA3 -0.229 3.731 3.960 0.001 0.000 0.263 188 G C 0.626 175.671 174.900 0.241 0.000 1.012 188 G CA 0.674 45.881 45.100 0.178 0.000 0.749 188 G HN 1.566 nan 8.290 nan 0.000 0.512 189 I N 1.703 122.425 120.570 0.254 0.000 2.496 189 I HA 0.429 4.599 4.170 0.001 0.000 0.285 189 I C 1.175 177.458 176.117 0.276 0.000 1.080 189 I CA 0.570 62.043 61.300 0.289 0.000 1.404 189 I CB 0.994 39.142 38.000 0.246 0.000 1.403 189 I HN 0.341 nan 8.210 nan 0.000 0.539 190 T N 2.388 117.076 114.554 0.223 0.000 2.888 190 T HA 0.344 4.695 4.350 0.001 0.000 0.288 190 T C 0.680 175.406 174.700 0.043 0.000 1.063 190 T CA -0.731 61.485 62.100 0.193 0.000 1.010 190 T CB 1.585 70.454 68.868 0.001 0.000 1.214 190 T HN 0.402 nan 8.240 nan 0.000 0.533 191 I N 0.639 120.990 120.570 -0.366 0.000 2.454 191 I HA -0.024 4.147 4.170 0.001 0.000 0.254 191 I C 1.385 177.359 176.117 -0.238 0.000 1.156 191 I CA 1.613 62.565 61.300 -0.580 0.000 1.433 191 I CB -0.641 36.971 38.000 -0.646 0.000 1.082 191 I HN 0.637 nan 8.210 nan 0.000 0.432 192 D N 0.547 120.844 120.400 -0.172 0.000 2.234 192 D HA -0.088 4.553 4.640 0.001 0.000 0.205 192 D C 1.254 177.475 176.300 -0.132 0.000 0.962 192 D CA 1.148 55.068 54.000 -0.133 0.000 0.855 192 D CB -0.357 40.370 40.800 -0.123 0.000 0.951 192 D HN 0.620 nan 8.370 nan 0.000 0.500 193 N N -0.550 118.065 118.700 -0.141 0.000 2.200 193 N HA 0.226 4.967 4.740 0.001 0.000 0.224 193 N C 0.995 176.522 175.510 0.030 0.000 1.179 193 N CA 0.116 53.070 53.050 -0.159 0.000 0.877 193 N CB 0.223 38.379 38.487 -0.552 0.000 1.072 193 N HN -0.061 nan 8.380 nan 0.000 0.519 194 A N 0.674 123.523 122.820 0.049 0.000 1.897 194 A HA 0.284 4.605 4.320 0.001 0.000 0.215 194 A C 2.371 179.943 177.584 -0.020 0.000 1.181 194 A CA 1.316 53.426 52.037 0.122 0.000 0.620 194 A CB -1.021 18.123 19.000 0.241 0.000 0.821 194 A HN 0.390 nan 8.150 nan 0.000 0.443 195 A N 0.678 123.358 122.820 -0.233 0.000 1.884 195 A HA -0.147 4.174 4.320 0.001 0.000 0.219 195 A C 0.228 177.623 177.584 -0.314 0.000 1.197 195 A CA 2.194 53.867 52.037 -0.608 0.000 0.637 195 A CB -1.895 16.378 19.000 -1.212 0.000 0.827 195 A HN 0.444 nan 8.150 nan 0.000 0.450 196 P HA -0.100 nan 4.420 nan 0.000 0.219 196 P C 1.501 178.806 177.300 0.009 0.000 1.146 196 P CA 1.288 64.373 63.100 -0.025 0.000 0.808 196 P CB -0.123 31.608 31.700 0.053 0.000 0.779 197 V N -0.410 119.520 119.914 0.027 0.000 2.358 197 V HA -0.203 3.917 4.120 0.001 0.000 0.246 197 V C 2.277 178.384 176.094 0.022 0.000 1.047 197 V CA 1.518 63.830 62.300 0.021 0.000 1.035 197 V CB -0.993 30.857 31.823 0.045 0.000 0.658 197 V HN 0.052 nan 8.190 nan 0.000 0.452 198 I N 0.029 120.614 120.570 0.025 0.000 2.252 198 I HA -0.204 3.966 4.170 0.001 0.000 0.245 198 I C 2.588 178.744 176.117 0.066 0.000 1.102 198 I CA 1.460 62.793 61.300 0.056 0.000 1.385 198 I CB -1.369 36.688 38.000 0.096 0.000 1.064 198 I HN 0.428 nan 8.210 nan 0.000 0.414 199 Q N 0.633 120.468 119.800 0.058 0.000 2.181 199 Q HA -0.134 4.207 4.340 0.001 0.000 0.205 199 Q C 2.261 178.292 176.000 0.052 0.000 0.980 199 Q CA 1.707 57.556 55.803 0.078 0.000 0.862 199 Q CB -0.233 28.550 28.738 0.075 0.000 0.905 199 Q HN 0.538 nan 8.270 nan 0.000 0.429 200 A N -0.146 122.694 122.820 0.034 0.000 2.119 200 A HA 0.151 4.471 4.320 0.001 0.000 0.217 200 A C 1.594 179.194 177.584 0.026 0.000 1.153 200 A CA 1.236 53.288 52.037 0.024 0.000 0.692 200 A CB -0.092 18.914 19.000 0.009 0.000 0.799 200 A HN 0.495 nan 8.150 nan 0.000 0.458 201 G N -2.935 105.884 108.800 0.033 0.000 2.273 201 G HA2 0.255 4.215 3.960 0.001 0.000 0.162 201 G HA3 0.255 4.215 3.960 0.001 0.000 0.162 201 G C 0.340 175.259 174.900 0.033 0.000 1.006 201 G CA 0.055 45.175 45.100 0.033 0.000 0.704 201 G HN 1.331 nan 8.290 nan 0.000 0.487 202 A N 0.305 123.144 122.820 0.032 0.000 2.386 202 A HA 0.568 4.889 4.320 0.001 0.000 0.248 202 A C 0.864 178.471 177.584 0.038 0.000 1.082 202 A CA 0.612 52.668 52.037 0.033 0.000 0.789 202 A CB 0.349 19.366 19.000 0.028 0.000 1.025 202 A HN 0.150 nan 8.150 nan 0.000 0.490 203 D N 0.261 120.681 120.400 0.033 0.000 2.349 203 D HA 0.332 4.973 4.640 0.001 0.000 0.214 203 D C 0.680 176.992 176.300 0.021 0.000 1.063 203 D CA 1.361 55.376 54.000 0.026 0.000 0.847 203 D CB 0.531 41.340 40.800 0.015 0.000 0.933 203 D HN 0.820 nan 8.370 nan 0.000 0.513 204 G N 0.115 108.931 108.800 0.027 0.000 2.313 204 G HA2 0.347 4.308 3.960 0.001 0.000 0.296 204 G HA3 0.347 4.308 3.960 0.001 0.000 0.296 204 G C -1.493 173.425 174.900 0.031 0.000 1.356 204 G CA -0.419 44.699 45.100 0.029 0.000 0.833 204 G HN 0.069 nan 8.290 nan 0.000 0.552 205 V N -1.791 118.136 119.914 0.022 0.000 2.769 205 V HA 0.967 5.088 4.120 0.001 0.000 0.312 205 V C 0.063 176.124 176.094 -0.055 0.000 1.061 205 V CA -0.142 62.155 62.300 -0.004 0.000 0.931 205 V CB 1.400 33.232 31.823 0.016 0.000 1.010 205 V HN 1.888 nan 8.190 nan 0.000 0.433 206 S N 3.825 119.475 115.700 -0.083 0.000 2.536 206 S HA 0.974 5.445 4.470 0.001 0.000 0.298 206 S C -0.801 173.700 174.600 -0.166 0.000 1.083 206 S CA -0.785 57.318 58.200 -0.162 0.000 0.995 206 S CB 1.719 64.723 63.200 -0.328 0.000 1.058 206 S HN 0.891 nan 8.310 nan 0.000 0.488 207 M N 1.883 121.391 119.600 -0.153 0.000 2.644 207 M HA 0.547 5.028 4.480 0.001 0.000 0.273 207 M C -0.264 176.054 176.300 0.031 0.000 1.253 207 M CA -0.396 54.865 55.300 -0.065 0.000 0.852 207 M CB 1.617 34.168 32.600 -0.082 0.000 1.708 207 M HN 0.706 nan 8.290 nan 0.000 0.471 208 I N -0.830 119.772 120.570 0.054 0.000 4.083 208 I HA 0.069 4.240 4.170 0.001 0.000 0.240 208 I C 1.886 178.135 176.117 0.220 0.000 1.088 208 I CA 0.768 62.122 61.300 0.091 0.000 1.651 208 I CB -0.229 37.753 38.000 -0.030 0.000 1.573 208 I HN 0.905 nan 8.210 nan 0.000 0.451 209 S N 2.083 117.861 115.700 0.131 0.000 2.383 209 S HA -0.184 4.287 4.470 0.001 0.000 0.229 209 S C 2.142 176.831 174.600 0.149 0.000 1.030 209 S CA 1.149 59.427 58.200 0.130 0.000 1.002 209 S CB -0.740 62.509 63.200 0.081 0.000 0.829 209 S HN 0.428 nan 8.310 nan 0.000 0.467 210 A N 1.291 124.213 122.820 0.171 0.000 2.032 210 A HA 0.057 4.378 4.320 0.001 0.000 0.221 210 A C 2.169 179.878 177.584 0.208 0.000 1.165 210 A CA 1.621 53.785 52.037 0.211 0.000 0.645 210 A CB -0.591 18.623 19.000 0.357 0.000 0.807 210 A HN 0.669 nan 8.150 nan 0.000 0.453 211 I N -1.262 119.417 120.570 0.182 0.000 3.194 211 I HA -0.087 4.084 4.170 0.001 0.000 0.271 211 I C 2.691 178.840 176.117 0.054 0.000 1.150 211 I CA 0.981 62.298 61.300 0.029 0.000 1.440 211 I CB -0.188 37.617 38.000 -0.325 0.000 1.276 211 I HN 0.419 nan 8.210 nan 0.000 0.457 212 S N 0.618 116.480 115.700 0.269 0.000 2.400 212 S HA -0.221 4.250 4.470 0.001 0.000 0.232 212 S C 1.624 176.318 174.600 0.157 0.000 1.025 212 S CA 1.205 59.588 58.200 0.304 0.000 0.993 212 S CB -0.374 63.049 63.200 0.372 0.000 0.808 212 S HN 0.506 nan 8.310 nan 0.000 0.478 213 Q N 0.706 120.578 119.800 0.120 0.000 2.198 213 Q HA 0.524 4.864 4.340 0.001 0.000 0.209 213 Q C 0.241 176.274 176.000 0.055 0.000 0.848 213 Q CA -0.055 55.795 55.803 0.077 0.000 0.974 213 Q CB 0.776 29.555 28.738 0.068 0.000 1.115 213 Q HN 0.678 nan 8.270 nan 0.000 0.494 214 A N 0.925 123.777 122.820 0.053 0.000 2.371 214 A HA 0.078 4.399 4.320 0.001 0.000 0.257 214 A C 0.727 178.323 177.584 0.020 0.000 1.089 214 A CA -0.277 51.778 52.037 0.031 0.000 0.794 214 A CB 0.458 19.474 19.000 0.026 0.000 1.029 214 A HN 0.283 nan 8.150 nan 0.000 0.488 215 E N 0.335 120.542 120.200 0.012 0.000 2.268 215 E HA -0.125 4.225 4.350 0.001 0.000 0.195 215 E C -0.411 176.192 176.600 0.004 0.000 0.995 215 E CA 0.978 57.383 56.400 0.008 0.000 0.836 215 E CB 0.244 29.946 29.700 0.003 0.000 0.763 215 E HN 0.638 nan 8.360 nan 0.000 0.491 216 D N -0.633 119.767 120.400 -0.000 0.000 2.400 216 D HA 0.130 4.771 4.640 0.001 0.000 0.272 216 D C -2.180 174.113 176.300 -0.011 0.000 1.220 216 D CA -2.296 51.700 54.000 -0.005 0.000 0.897 216 D CB 1.127 41.922 40.800 -0.008 0.000 1.134 216 D HN -0.234 nan 8.370 nan 0.000 0.507 217 P HA -0.140 nan 4.420 nan 0.000 0.216 217 P C 1.250 178.514 177.300 -0.060 0.000 1.150 217 P CA 0.880 63.949 63.100 -0.051 0.000 0.843 217 P CB 0.539 32.202 31.700 -0.061 0.000 0.787 218 E N -0.510 119.667 120.200 -0.037 0.000 2.031 218 E HA -0.155 4.196 4.350 0.001 0.000 0.193 218 E C 1.884 178.477 176.600 -0.013 0.000 0.994 218 E CA 1.542 57.926 56.400 -0.027 0.000 0.800 218 E CB -0.324 29.368 29.700 -0.014 0.000 0.752 218 E HN 0.092 nan 8.360 nan 0.000 0.447 219 S N 0.354 116.048 115.700 -0.011 0.000 2.382 219 S HA -0.139 4.332 4.470 0.001 0.000 0.228 219 S C 1.964 176.558 174.600 -0.009 0.000 1.027 219 S CA 0.896 59.090 58.200 -0.010 0.000 0.991 219 S CB -0.192 62.999 63.200 -0.015 0.000 0.823 219 S HN 0.465 nan 8.310 nan 0.000 0.469 220 A N 1.660 124.477 122.820 -0.005 0.000 1.877 220 A HA 0.090 4.411 4.320 0.001 0.000 0.216 220 A C 2.369 180.030 177.584 0.127 0.000 1.186 220 A CA 1.715 53.761 52.037 0.015 0.000 0.620 220 A CB -1.112 17.915 19.000 0.044 0.000 0.822 220 A HN 0.517 nan 8.150 nan 0.000 0.443 221 A N -0.402 122.481 122.820 0.104 0.000 1.902 221 A HA -0.153 4.167 4.320 0.001 0.000 0.217 221 A C 2.248 179.917 177.584 0.143 0.000 1.181 221 A CA 1.750 53.870 52.037 0.139 0.000 0.623 221 A CB -0.481 18.511 19.000 -0.013 0.000 0.818 221 A HN 0.567 nan 8.150 nan 0.000 0.443 222 R N -0.506 120.037 120.500 0.071 0.000 2.081 222 R HA -0.175 4.166 4.340 0.001 0.000 0.235 222 R C 2.140 178.475 176.300 0.057 0.000 1.131 222 R CA 1.883 58.016 56.100 0.056 0.000 0.960 222 R CB -0.178 30.137 30.300 0.025 0.000 0.856 222 R HN 0.319 nan 8.270 nan 0.000 0.436 223 K N 0.089 120.501 120.400 0.019 0.000 2.057 223 K HA -0.105 4.215 4.320 0.001 0.000 0.207 223 K C 1.680 178.270 176.600 -0.016 0.000 1.049 223 K CA 1.666 57.928 56.287 -0.041 0.000 0.931 223 K CB -0.444 31.971 32.500 -0.141 0.000 0.714 223 K HN 0.180 nan 8.250 nan 0.000 0.440 224 F N 0.211 120.170 119.950 0.015 0.000 2.102 224 F HA -0.188 4.340 4.527 0.001 0.000 0.298 224 F C 2.485 178.310 175.800 0.042 0.000 1.105 224 F CA 1.387 59.404 58.000 0.029 0.000 1.239 224 F CB -0.184 38.830 39.000 0.024 0.000 0.991 224 F HN 0.028 nan 8.300 nan 0.000 0.474 225 R N 1.083 121.728 120.500 0.242 0.000 2.083 225 R HA -0.182 4.159 4.340 0.001 0.000 0.237 225 R C 1.842 178.213 176.300 0.118 0.000 1.137 225 R CA 2.001 58.190 56.100 0.149 0.000 0.951 225 R CB -0.686 29.677 30.300 0.104 0.000 0.851 225 R HN 0.349 nan 8.270 nan 0.000 0.434 226 E N -0.469 119.788 120.200 0.096 0.000 2.047 226 E HA -0.211 4.139 4.350 0.001 0.000 0.191 226 E C 1.888 178.547 176.600 0.098 0.000 0.987 226 E CA 1.387 57.831 56.400 0.073 0.000 0.799 226 E CB -0.171 29.556 29.700 0.045 0.000 0.752 226 E HN 0.379 nan 8.360 nan 0.000 0.449 227 E N 1.088 121.361 120.200 0.122 0.000 2.038 227 E HA -0.198 4.153 4.350 0.001 0.000 0.195 227 E C 1.919 178.682 176.600 0.272 0.000 1.000 227 E CA 1.187 57.702 56.400 0.193 0.000 0.803 227 E CB -0.110 29.673 29.700 0.139 0.000 0.750 227 E HN 0.104 nan 8.360 nan 0.000 0.448 228 I N 0.836 121.541 120.570 0.225 0.000 2.226 228 I HA -0.217 3.954 4.170 0.001 0.000 0.245 228 I C 2.413 178.633 176.117 0.171 0.000 1.100 228 I CA 1.318 62.743 61.300 0.209 0.000 1.374 228 I CB -1.490 36.612 38.000 0.170 0.000 1.057 228 I HN 0.302 nan 8.210 nan 0.000 0.413 229 Q N 1.265 121.139 119.800 0.124 0.000 2.084 229 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 229 Q C 2.298 178.332 176.000 0.057 0.000 0.978 229 Q CA 2.934 58.784 55.803 0.079 0.000 0.844 229 Q CB -0.537 28.235 28.738 0.058 0.000 0.898 229 Q HN 0.660 nan 8.270 nan 0.000 0.426 230 T N -2.185 112.398 114.554 0.048 0.000 2.746 230 T HA -0.192 4.159 4.350 0.001 0.000 0.267 230 T C 1.633 176.246 174.700 -0.144 0.000 1.039 230 T CA 1.553 63.616 62.100 -0.061 0.000 1.142 230 T CB -0.787 68.017 68.868 -0.106 0.000 0.866 230 T HN 0.358 nan 8.240 nan 0.000 0.444 231 Y N 1.668 121.989 120.300 0.035 0.000 2.439 231 Y HA 0.242 4.793 4.550 0.002 0.000 0.292 231 Y C 2.696 178.616 175.900 0.033 0.000 1.130 231 Y CA 0.556 58.678 58.100 0.035 0.000 1.254 231 Y CB -0.113 38.374 38.460 0.045 0.000 1.000 231 Y HN 0.195 nan 8.280 nan 0.000 0.554 232 K N -0.847 119.636 120.400 0.138 0.000 2.103 232 K HA -0.090 4.231 4.320 0.001 0.000 0.204 232 K C 1.878 178.506 176.600 0.046 0.000 1.052 232 K CA 1.623 57.964 56.287 0.090 0.000 0.945 232 K CB -0.208 32.336 32.500 0.074 0.000 0.722 232 K HN 0.178 nan 8.250 nan 0.000 0.443 233 T N 0.042 114.606 114.554 0.017 0.000 2.904 233 T HA -0.067 4.284 4.350 0.001 0.000 0.267 233 T C 1.699 176.386 174.700 -0.021 0.000 1.059 233 T CA 1.307 63.404 62.100 -0.006 0.000 1.137 233 T CB -0.081 68.773 68.868 -0.023 0.000 0.879 233 T HN 0.405 nan 8.240 nan 0.000 0.467 234 G N 1.704 110.476 108.800 -0.047 0.000 2.920 234 G HA2 0.110 4.071 3.960 0.001 0.000 0.208 234 G HA3 0.110 4.071 3.960 0.001 0.000 0.208 234 G C 0.580 175.482 174.900 0.005 0.000 1.159 234 G CA -0.383 44.682 45.100 -0.058 0.000 0.784 234 G HN 0.541 nan 8.290 nan 0.000 0.535 235 R N 0.000 120.523 120.500 0.038 0.000 2.786 235 R HA 0.000 4.341 4.340 0.001 0.000 0.208 235 R CA 0.000 56.134 56.100 0.056 0.000 0.921 235 R CB 0.000 30.354 30.300 0.090 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535