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 1y8t_1_B DATA FIRST_RESID 6 DATA SEQUENCE GSVEQVAAKV VPSVVXLETD XXXXSEEGSG IILSAEGLIL TNNHVIAAAX DATA SEQUENCE XXXXXXXXPK TTVTFSDGRT APFTVVGADP TSDIAVVRVQ GVSGLTPISL DATA SEQUENCE GSSSDLRVGQ PVLAIGSPLG LEGTVTTGIV SALNRPVSTX XXXXXXNTVL DATA SEQUENCE DAIQTDAAIN PGNSGGALVN XNAQLVGVNS AIATLGXXXX XAQSGSIGLG DATA SEQUENCE FAIPVDQAKR IADELISTGK ASHASLGVQV TNDKXXXGAK IVEVVAGGAA DATA SEQUENCE ANAGVPKGVV VTKVDDRPIN SADALVAAVR SKAPGATVAL TXXXXXXXXX DATA SEQUENCE TVQVTLGKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.900 174.900 0.001 0.000 0.946 6 G CA 0.000 45.100 45.100 0.001 0.000 0.502 7 S N 0.247 115.947 115.700 0.000 0.000 2.388 7 S HA 0.033 4.503 4.470 0.000 0.000 0.223 7 S C 2.218 176.818 174.600 0.001 0.000 1.034 7 S CA 1.599 59.799 58.200 0.001 0.000 0.963 7 S CB -0.259 62.942 63.200 0.000 0.000 0.827 7 S HN 0.217 nan 8.310 nan 0.000 0.481 8 V N 3.242 123.156 119.914 0.000 0.000 2.427 8 V HA -0.141 3.979 4.120 0.000 0.000 0.248 8 V C 2.733 178.828 176.094 0.001 0.000 1.051 8 V CA 2.080 64.380 62.300 -0.000 0.000 1.048 8 V CB -0.948 30.875 31.823 -0.001 0.000 0.666 8 V HN 0.629 nan 8.190 nan 0.000 0.456 9 E N 0.542 120.742 120.200 0.001 0.000 2.077 9 E HA -0.270 4.080 4.350 0.000 0.000 0.193 9 E C 2.411 179.012 176.600 0.002 0.000 0.989 9 E CA 1.548 57.949 56.400 0.002 0.000 0.800 9 E CB -0.450 29.251 29.700 0.001 0.000 0.746 9 E HN 0.722 nan 8.360 nan 0.000 0.452 10 Q N 1.596 121.398 119.800 0.002 0.000 2.050 10 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 10 Q C 2.472 178.474 176.000 0.003 0.000 0.980 10 Q CA 1.898 57.702 55.803 0.002 0.000 0.840 10 Q CB -1.233 27.506 28.738 0.002 0.000 0.898 10 Q HN 0.219 nan 8.270 nan 0.000 0.424 11 V N 0.964 120.879 119.914 0.003 0.000 2.295 11 V HA -0.203 3.917 4.120 0.000 0.000 0.246 11 V C 2.860 178.956 176.094 0.004 0.000 1.049 11 V CA 1.820 64.122 62.300 0.003 0.000 1.024 11 V CB -1.237 30.587 31.823 0.002 0.000 0.648 11 V HN 0.759 nan 8.190 nan 0.000 0.447 12 A N 0.211 123.033 122.820 0.003 0.000 1.883 12 A HA -0.192 4.128 4.320 0.000 0.000 0.217 12 A C 2.454 180.042 177.584 0.007 0.000 1.186 12 A CA 2.451 54.491 52.037 0.004 0.000 0.624 12 A CB -0.966 18.036 19.000 0.003 0.000 0.822 12 A HN 0.593 nan 8.150 nan 0.000 0.444 13 A N -0.497 122.326 122.820 0.006 0.000 1.908 13 A HA -0.203 4.117 4.320 0.000 0.000 0.218 13 A C 2.157 179.746 177.584 0.009 0.000 1.181 13 A CA 2.163 54.205 52.037 0.008 0.000 0.627 13 A CB -0.479 18.524 19.000 0.006 0.000 0.818 13 A HN 0.566 nan 8.150 nan 0.000 0.445 14 K N -0.760 119.644 120.400 0.007 0.000 2.057 14 K HA -0.054 4.266 4.320 0.000 0.000 0.206 14 K C 1.587 178.194 176.600 0.011 0.000 1.050 14 K CA 1.624 57.916 56.287 0.008 0.000 0.935 14 K CB -0.092 32.412 32.500 0.006 0.000 0.715 14 K HN 0.268 nan 8.250 nan 0.000 0.439 15 V N -0.162 119.758 119.914 0.010 0.000 2.949 15 V HA -0.092 4.028 4.120 0.000 0.000 0.245 15 V C 2.016 178.120 176.094 0.016 0.000 1.086 15 V CA 0.530 62.837 62.300 0.012 0.000 1.097 15 V CB 0.656 32.484 31.823 0.008 0.000 0.762 15 V HN 0.072 nan 8.190 nan 0.000 0.470 16 V N 1.030 120.953 119.914 0.016 0.000 2.317 16 V HA -0.220 3.901 4.120 0.000 0.000 0.251 16 V C 0.062 176.178 176.094 0.035 0.000 1.065 16 V CA 2.778 65.091 62.300 0.021 0.000 1.049 16 V CB -1.649 30.184 31.823 0.018 0.000 0.651 16 V HN 0.505 nan 8.190 nan 0.000 0.450 17 P HA -0.070 nan 4.420 nan 0.000 0.221 17 P C 1.570 178.919 177.300 0.082 0.000 1.145 17 P CA 1.382 64.518 63.100 0.060 0.000 0.795 17 P CB -0.062 31.661 31.700 0.038 0.000 0.775 18 S N -1.520 114.215 115.700 0.058 0.000 2.593 18 S HA 0.090 4.560 4.470 0.000 0.000 0.217 18 S C 0.711 175.340 174.600 0.049 0.000 0.966 18 S CA 0.127 58.361 58.200 0.057 0.000 0.914 18 S CB -0.096 63.123 63.200 0.032 0.000 0.776 18 S HN -0.079 nan 8.310 nan 0.000 0.523 19 V N 2.401 122.340 119.914 0.041 0.000 2.555 19 V HA 0.691 4.811 4.120 0.000 0.000 0.302 19 V C 0.031 176.123 176.094 -0.003 0.000 1.038 19 V CA -0.748 61.557 62.300 0.009 0.000 0.887 19 V CB 1.624 33.446 31.823 -0.002 0.000 0.991 19 V HN 0.183 nan 8.190 nan 0.000 0.434 23 E N 0.800 121.117 120.200 0.195 0.000 2.308 23 E HA 0.590 4.940 4.350 0.000 0.000 0.275 23 E C -1.460 175.225 176.600 0.143 0.000 0.890 23 E CA -0.591 55.886 56.400 0.128 0.000 0.754 23 E CB 2.866 32.600 29.700 0.057 0.000 1.207 23 E HN 0.449 nan 8.360 nan 0.000 0.426 24 T N 1.433 116.049 114.554 0.103 0.000 2.786 24 T HA 0.479 4.829 4.350 0.000 0.000 0.283 24 T C -0.215 174.491 174.700 0.010 0.000 0.992 24 T CA -0.566 61.554 62.100 0.034 0.000 0.954 24 T CB 1.077 69.996 68.868 0.085 0.000 0.934 24 T HN 0.607 nan 8.240 nan 0.000 0.440 31 E N 2.522 122.749 120.200 0.045 0.000 2.197 31 E HA 0.350 4.700 4.350 0.000 0.000 0.281 31 E C -0.746 175.887 176.600 0.056 0.000 0.995 31 E CA -0.500 55.934 56.400 0.057 0.000 0.808 31 E CB 1.555 31.299 29.700 0.074 0.000 1.093 31 E HN 0.594 nan 8.360 nan 0.000 0.394 32 E N 1.970 122.198 120.200 0.047 0.000 2.248 32 E HA 0.590 4.940 4.350 0.000 0.000 0.267 32 E C -0.967 175.648 176.600 0.025 0.000 0.877 32 E CA -0.675 55.746 56.400 0.035 0.000 0.759 32 E CB 1.812 31.527 29.700 0.025 0.000 1.182 32 E HN 0.695 nan 8.360 nan 0.000 0.418 33 G N 1.838 110.638 108.800 -0.001 0.000 2.793 33 G HA2 0.499 4.459 3.960 0.000 0.000 0.248 33 G HA3 0.499 4.459 3.960 0.000 0.000 0.248 33 G C -1.096 173.771 174.900 -0.055 0.000 1.198 33 G CA -0.286 44.798 45.100 -0.026 0.000 0.865 33 G HN 0.455 nan 8.290 nan 0.000 0.534 34 S N -1.925 113.726 115.700 -0.082 0.000 2.667 34 S HA 0.912 5.383 4.470 0.000 0.000 0.292 34 S C -0.168 174.355 174.600 -0.128 0.000 1.126 34 S CA -0.019 58.127 58.200 -0.090 0.000 0.881 34 S CB 1.856 65.020 63.200 -0.060 0.000 1.132 34 S HN 1.476 nan 8.310 nan 0.000 0.492 35 G N -0.104 108.621 108.800 -0.125 0.000 2.682 35 G HA2 0.739 4.699 3.960 0.000 0.000 0.290 35 G HA3 0.739 4.699 3.960 0.000 0.000 0.290 35 G C -2.015 172.834 174.900 -0.084 0.000 1.425 35 G CA -0.577 44.443 45.100 -0.133 0.000 0.807 35 G HN 0.586 nan 8.290 nan 0.000 0.482 36 I N 0.514 121.044 120.570 -0.066 0.000 2.512 36 I HA 0.323 4.493 4.170 0.000 0.000 0.287 36 I C -0.350 175.761 176.117 -0.009 0.000 1.069 36 I CA -0.562 60.721 61.300 -0.028 0.000 1.056 36 I CB 2.318 40.303 38.000 -0.025 0.000 1.229 36 I HN 0.275 nan 8.210 nan 0.000 0.429 37 I N 6.518 127.102 120.570 0.024 0.000 2.505 37 I HA 0.071 4.241 4.170 0.000 0.000 0.287 37 I C 1.043 177.175 176.117 0.025 0.000 1.104 37 I CA 0.159 61.487 61.300 0.047 0.000 1.387 37 I CB 0.629 38.685 38.000 0.093 0.000 1.404 37 I HN 0.626 nan 8.210 nan 0.000 0.528 38 L N 4.807 126.041 121.223 0.018 0.000 2.202 38 L HA 0.063 4.403 4.340 0.000 0.000 0.205 38 L C 0.864 177.742 176.870 0.013 0.000 1.083 38 L CA 0.609 55.455 54.840 0.010 0.000 0.790 38 L CB -0.092 41.969 42.059 0.003 0.000 0.942 38 L HN 0.761 nan 8.230 nan 0.000 0.452 39 S N -2.138 113.573 115.700 0.018 0.000 2.540 39 S HA 0.561 5.031 4.470 0.000 0.000 0.275 39 S C 0.351 174.961 174.600 0.016 0.000 1.123 39 S CA -0.261 57.947 58.200 0.014 0.000 0.907 39 S CB 2.067 65.274 63.200 0.010 0.000 1.081 39 S HN 0.066 nan 8.310 nan 0.000 0.476 40 A N 1.752 124.575 122.820 0.004 0.000 2.024 40 A HA -0.073 4.247 4.320 0.000 0.000 0.220 40 A C 1.854 179.432 177.584 -0.011 0.000 1.164 40 A CA 1.521 53.552 52.037 -0.010 0.000 0.643 40 A CB -0.807 18.184 19.000 -0.015 0.000 0.806 40 A HN 0.941 nan 8.150 nan 0.000 0.451 41 E N -1.434 118.765 120.200 -0.000 0.000 2.418 41 E HA 0.157 4.508 4.350 0.000 0.000 0.197 41 E C 1.216 177.825 176.600 0.014 0.000 1.026 41 E CA 0.674 57.075 56.400 0.002 0.000 0.862 41 E CB -0.209 29.492 29.700 0.002 0.000 0.799 41 E HN 0.846 nan 8.360 nan 0.000 0.518 42 G N 1.089 109.904 108.800 0.026 0.000 2.229 42 G HA2 -0.187 3.773 3.960 0.000 0.000 0.189 42 G HA3 -0.187 3.773 3.960 0.000 0.000 0.189 42 G C 0.130 175.071 174.900 0.069 0.000 1.000 42 G CA -0.284 44.850 45.100 0.057 0.000 0.663 42 G HN 0.120 nan 8.290 nan 0.000 0.493 43 L N 1.336 122.586 121.223 0.044 0.000 2.349 43 L HA 0.648 4.988 4.340 0.000 0.000 0.275 43 L C 0.374 177.257 176.870 0.020 0.000 1.115 43 L CA -0.352 54.506 54.840 0.029 0.000 0.820 43 L CB 1.110 43.178 42.059 0.016 0.000 1.135 43 L HN 0.082 nan 8.230 nan 0.000 0.445 44 I N 4.096 124.661 120.570 -0.008 0.000 2.468 44 I HA 0.219 4.390 4.170 0.000 0.000 0.285 44 I C -0.673 175.395 176.117 -0.082 0.000 1.039 44 I CA -0.678 60.594 61.300 -0.045 0.000 1.074 44 I CB 2.099 40.053 38.000 -0.077 0.000 1.228 44 I HN 0.334 nan 8.210 nan 0.000 0.436 45 L N 6.638 127.821 121.223 -0.067 0.000 2.349 45 L HA 0.647 4.987 4.340 0.000 0.000 0.275 45 L C 0.027 176.836 176.870 -0.102 0.000 1.115 45 L CA 1.061 55.860 54.840 -0.069 0.000 0.820 45 L CB 1.249 43.283 42.059 -0.042 0.000 1.135 45 L HN 0.748 nan 8.230 nan 0.000 0.445 46 T N 3.012 117.496 114.554 -0.117 0.000 2.645 46 T HA 0.429 4.779 4.350 0.000 0.000 0.300 46 T C -0.915 173.701 174.700 -0.140 0.000 1.210 46 T CA -0.712 61.297 62.100 -0.151 0.000 1.034 46 T CB 0.874 69.605 68.868 -0.229 0.000 1.537 46 T HN 0.738 nan 8.240 nan 0.000 0.492 47 N N 1.346 119.925 118.700 -0.201 0.000 2.509 47 N HA 0.286 5.026 4.740 0.000 0.000 0.287 47 N C 0.916 176.297 175.510 -0.215 0.000 1.121 47 N CA -0.492 52.425 53.050 -0.222 0.000 0.977 47 N CB 0.998 39.208 38.487 -0.462 0.000 1.167 47 N HN 0.645 nan 8.380 nan 0.000 0.476 48 N N 1.046 119.683 118.700 -0.104 0.000 2.149 48 N HA -0.257 4.483 4.740 0.000 0.000 0.188 48 N C 1.701 177.188 175.510 -0.039 0.000 1.019 48 N CA 1.485 54.506 53.050 -0.047 0.000 0.857 48 N CB -0.011 38.488 38.487 0.020 0.000 0.997 48 N HN 0.655 nan 8.380 nan 0.000 0.426 49 H N -1.249 117.822 119.070 0.002 0.000 2.491 49 H HA 0.006 4.562 4.556 0.000 0.000 0.290 49 H C 1.641 176.975 175.328 0.010 0.000 1.050 49 H CA 1.196 57.249 56.048 0.008 0.000 1.309 49 H CB -0.378 29.389 29.762 0.008 0.000 1.392 49 H HN 0.132 nan 8.280 nan 0.000 0.554 50 V N 1.967 121.681 119.914 -0.333 0.000 2.626 50 V HA -0.185 3.935 4.120 0.000 0.000 0.252 50 V C 2.041 178.119 176.094 -0.027 0.000 1.067 50 V CA 1.780 63.985 62.300 -0.158 0.000 1.081 50 V CB -0.474 31.200 31.823 -0.248 0.000 0.686 50 V HN 0.591 nan 8.190 nan 0.000 0.468 51 I N -2.686 117.867 120.570 -0.028 0.000 3.947 51 I HA 0.599 4.769 4.170 0.000 0.000 0.327 51 I C 1.665 177.836 176.117 0.090 0.000 1.519 51 I CA 0.382 61.722 61.300 0.066 0.000 1.122 51 I CB -0.235 37.751 38.000 -0.024 0.000 1.146 51 I HN -0.087 nan 8.210 nan 0.000 0.442 52 A N 1.690 124.552 122.820 0.069 0.000 1.877 52 A HA 0.044 4.364 4.320 0.000 0.000 0.216 52 A C 2.571 180.196 177.584 0.069 0.000 1.186 52 A CA 2.026 54.103 52.037 0.068 0.000 0.620 52 A CB -0.989 18.054 19.000 0.070 0.000 0.822 52 A HN 0.590 nan 8.150 nan 0.000 0.443 53 A N -0.024 122.840 122.820 0.073 0.000 1.917 53 A HA 0.227 4.547 4.320 0.000 0.000 0.219 53 A C 1.779 179.397 177.584 0.056 0.000 1.182 53 A CA 1.721 53.793 52.037 0.058 0.000 0.633 53 A CB -1.201 17.831 19.000 0.053 0.000 0.819 53 A HN 1.187 nan 8.150 nan 0.000 0.448 65 K N 0.565 120.886 120.400 -0.132 0.000 6.098 65 K HA 0.012 4.332 4.320 0.000 0.000 0.538 65 K C -0.651 175.821 176.600 -0.213 0.000 1.338 65 K CA 1.107 57.309 56.287 -0.143 0.000 1.473 65 K CB -1.650 30.800 32.500 -0.084 0.000 1.815 65 K HN 0.850 nan 8.250 nan 0.000 0.359 66 T N 0.730 115.071 114.554 -0.356 0.000 2.829 66 T HA 0.698 5.049 4.350 0.000 0.000 0.280 66 T C -0.348 174.153 174.700 -0.332 0.000 0.999 66 T CA -0.635 61.093 62.100 -0.620 0.000 0.983 66 T CB 2.030 69.951 68.868 -1.579 0.000 0.968 66 T HN 0.246 nan 8.240 nan 0.000 0.446 67 T N 2.043 116.544 114.554 -0.089 0.000 2.879 67 T HA 0.552 4.902 4.350 0.000 0.000 0.290 67 T C -0.486 174.289 174.700 0.125 0.000 0.993 67 T CA -0.723 61.391 62.100 0.024 0.000 0.975 67 T CB 1.513 70.382 68.868 0.002 0.000 0.981 67 T HN 0.672 nan 8.240 nan 0.000 0.439 68 V N 3.198 123.148 119.914 0.061 0.000 2.370 68 V HA 0.500 4.620 4.120 0.000 0.000 0.283 68 V C 0.201 176.077 176.094 -0.365 0.000 1.023 68 V CA -0.647 61.553 62.300 -0.168 0.000 0.857 68 V CB 1.480 33.149 31.823 -0.256 0.000 0.985 68 V HN 1.011 nan 8.190 nan 0.000 0.443 69 T N 6.003 120.331 114.554 -0.376 0.000 2.788 69 T HA 0.589 4.939 4.350 0.000 0.000 0.296 69 T C -0.226 174.242 174.700 -0.387 0.000 1.009 69 T CA -0.099 61.845 62.100 -0.260 0.000 0.949 69 T CB 0.200 69.011 68.868 -0.094 0.000 0.946 69 T HN 0.280 nan 8.240 nan 0.000 0.453 70 F N 1.382 121.345 119.950 0.022 0.000 2.399 70 F HA 0.222 4.749 4.527 -0.000 0.000 0.313 70 F C 2.220 178.026 175.800 0.010 0.000 1.202 70 F CA -0.641 57.367 58.000 0.014 0.000 1.192 70 F CB 0.420 39.428 39.000 0.013 0.000 1.256 70 F HN 0.585 nan 8.300 nan 0.000 0.558 71 S N -1.023 114.791 115.700 0.191 0.000 2.447 71 S HA -0.185 4.285 4.470 0.000 0.000 0.233 71 S C 1.455 176.110 174.600 0.091 0.000 1.006 71 S CA 1.122 59.382 58.200 0.100 0.000 0.957 71 S CB -0.516 62.732 63.200 0.080 0.000 0.773 71 S HN 0.682 nan 8.310 nan 0.000 0.507 72 D N 2.716 123.188 120.400 0.120 0.000 2.286 72 D HA -0.105 4.535 4.640 0.000 0.000 0.195 72 D C 1.155 177.502 176.300 0.078 0.000 1.012 72 D CA 1.472 55.530 54.000 0.095 0.000 0.901 72 D CB -0.971 39.910 40.800 0.134 0.000 0.903 72 D HN 0.622 nan 8.370 nan 0.000 0.451 73 G N 1.120 109.970 108.800 0.083 0.000 2.690 73 G HA2 0.120 4.080 3.960 0.000 0.000 0.294 73 G HA3 0.120 4.080 3.960 0.000 0.000 0.294 73 G C 0.299 175.274 174.900 0.125 0.000 0.793 73 G CA -0.348 44.820 45.100 0.113 0.000 1.818 73 G HN 0.093 nan 8.290 nan 0.000 0.515 74 R N 0.797 121.403 120.500 0.177 0.000 2.801 74 R HA 0.405 4.745 4.340 0.000 0.000 0.273 74 R C 0.093 176.577 176.300 0.308 0.000 1.080 74 R CA 0.265 56.483 56.100 0.197 0.000 1.197 74 R CB 0.568 30.957 30.300 0.147 0.000 1.109 74 R HN 0.371 nan 8.270 nan 0.000 0.535 75 T N -0.403 114.303 114.554 0.254 0.000 2.903 75 T HA 0.705 5.055 4.350 0.000 0.000 0.299 75 T C -1.536 173.310 174.700 0.245 0.000 1.093 75 T CA -0.501 61.720 62.100 0.203 0.000 1.002 75 T CB 1.905 70.827 68.868 0.090 0.000 1.127 75 T HN 0.695 nan 8.240 nan 0.000 0.488 76 A N 3.260 126.213 122.820 0.222 0.000 2.604 76 A HA 0.894 5.214 4.320 0.000 0.000 0.295 76 A C -3.092 174.567 177.584 0.125 0.000 1.067 76 A CA -1.514 50.642 52.037 0.197 0.000 0.683 76 A CB 1.433 20.619 19.000 0.311 0.000 1.281 76 A HN 0.529 nan 8.150 nan 0.000 0.407 77 P HA 0.595 nan 4.420 nan 0.000 0.276 77 P C -0.957 176.387 177.300 0.075 0.000 1.244 77 P CA -0.089 63.007 63.100 -0.006 0.000 0.801 77 P CB 0.464 32.125 31.700 -0.065 0.000 1.006 78 F N -1.547 118.411 119.950 0.012 0.000 2.556 78 F HA 0.816 5.343 4.527 0.000 0.000 0.327 78 F C -0.177 175.629 175.800 0.009 0.000 1.059 78 F CA -0.968 57.041 58.000 0.014 0.000 0.953 78 F CB 1.050 40.049 39.000 -0.002 0.000 1.227 78 F HN 0.352 nan 8.300 nan 0.000 0.478 79 T N -0.643 114.071 114.554 0.265 0.000 2.932 79 T HA 0.690 5.040 4.350 0.000 0.000 0.289 79 T C -1.025 173.849 174.700 0.290 0.000 1.039 79 T CA -0.873 61.344 62.100 0.194 0.000 1.024 79 T CB 1.558 70.479 68.868 0.089 0.000 1.090 79 T HN 0.671 nan 8.240 nan 0.000 0.496 80 V N 3.385 123.431 119.914 0.219 0.000 2.408 80 V HA 0.145 4.266 4.120 0.000 0.000 0.267 80 V C 1.373 177.519 176.094 0.086 0.000 1.047 80 V CA -0.271 62.125 62.300 0.159 0.000 0.937 80 V CB 0.933 32.843 31.823 0.144 0.000 0.999 80 V HN 0.926 nan 8.190 nan 0.000 0.472 81 V N 4.391 124.339 119.914 0.057 0.000 2.407 81 V HA 0.247 4.367 4.120 0.000 0.000 0.245 81 V C 1.113 177.222 176.094 0.024 0.000 1.041 81 V CA 1.716 64.037 62.300 0.035 0.000 1.040 81 V CB -0.272 31.564 31.823 0.022 0.000 0.671 81 V HN 0.976 nan 8.190 nan 0.000 0.455 82 G N -1.641 107.170 108.800 0.018 0.000 2.616 82 G HA2 0.683 4.643 3.960 0.000 0.000 0.294 82 G HA3 0.683 4.643 3.960 0.000 0.000 0.294 82 G C -1.654 173.254 174.900 0.013 0.000 1.489 82 G CA 0.119 45.228 45.100 0.016 0.000 0.836 82 G HN 0.477 nan 8.290 nan 0.000 0.527 83 A N 0.335 123.167 122.820 0.020 0.000 2.475 83 A HA 0.796 5.116 4.320 0.000 0.000 0.301 83 A C -1.631 175.975 177.584 0.036 0.000 1.059 83 A CA -0.560 51.490 52.037 0.021 0.000 0.710 83 A CB 2.374 21.390 19.000 0.025 0.000 1.288 83 A HN 0.658 nan 8.150 nan 0.000 0.408 84 D N 2.279 122.706 120.400 0.046 0.000 2.408 84 D HA 0.487 5.127 4.640 0.000 0.000 0.261 84 D C -2.087 174.259 176.300 0.077 0.000 1.190 84 D CA -1.685 52.367 54.000 0.085 0.000 0.910 84 D CB 1.705 42.574 40.800 0.114 0.000 1.097 84 D HN 0.082 nan 8.370 nan 0.000 0.522 85 P HA -0.143 nan 4.420 nan 0.000 0.215 85 P C 1.430 178.740 177.300 0.016 0.000 1.153 85 P CA 1.474 64.598 63.100 0.039 0.000 0.853 85 P CB 0.115 31.834 31.700 0.031 0.000 0.788 86 T N -4.369 110.171 114.554 -0.023 0.000 2.951 86 T HA -0.028 4.322 4.350 0.000 0.000 0.268 86 T C 2.006 176.660 174.700 -0.077 0.000 1.073 86 T CA 1.393 63.422 62.100 -0.118 0.000 1.134 86 T CB -1.160 67.513 68.868 -0.326 0.000 0.884 86 T HN -0.095 nan 8.240 nan 0.000 0.479 87 S N 0.693 116.403 115.700 0.016 0.000 2.428 87 S HA 0.013 4.484 4.470 0.000 0.000 0.230 87 S C 0.852 175.479 174.600 0.045 0.000 1.014 87 S CA 0.877 59.111 58.200 0.056 0.000 0.957 87 S CB -0.714 62.551 63.200 0.109 0.000 0.784 87 S HN 0.699 nan 8.310 nan 0.000 0.499 88 D N 0.296 120.726 120.400 0.049 0.000 2.772 88 D HA -0.152 4.488 4.640 0.000 0.000 0.233 88 D C -0.951 175.369 176.300 0.033 0.000 1.143 88 D CA 0.427 54.467 54.000 0.066 0.000 0.700 88 D CB -1.139 39.731 40.800 0.117 0.000 1.076 88 D HN 0.196 nan 8.370 nan 0.000 0.430 89 I N 0.142 120.729 120.570 0.028 0.000 2.474 89 I HA 0.740 4.910 4.170 0.000 0.000 0.294 89 I C 0.623 176.735 176.117 -0.008 0.000 1.005 89 I CA -0.781 60.521 61.300 0.004 0.000 1.113 89 I CB 1.385 39.395 38.000 0.016 0.000 1.289 89 I HN 0.130 nan 8.210 nan 0.000 0.436 90 A N 5.884 128.681 122.820 -0.039 0.000 2.566 90 A HA 0.880 5.200 4.320 0.000 0.000 0.292 90 A C -1.511 176.036 177.584 -0.062 0.000 1.112 90 A CA -0.522 51.488 52.037 -0.045 0.000 0.707 90 A CB 2.047 21.008 19.000 -0.064 0.000 1.302 90 A HN 0.336 nan 8.150 nan 0.000 0.409 91 V N 1.151 121.034 119.914 -0.052 0.000 2.577 91 V HA 0.633 4.753 4.120 0.000 0.000 0.303 91 V C 0.043 176.102 176.094 -0.059 0.000 1.042 91 V CA -0.289 61.978 62.300 -0.056 0.000 0.872 91 V CB 1.340 33.147 31.823 -0.026 0.000 0.998 91 V HN 1.348 nan 8.190 nan 0.000 0.423 92 V N 3.249 123.101 119.914 -0.103 0.000 3.229 92 V HA 1.005 5.126 4.120 0.000 0.000 0.310 92 V C -0.643 175.450 176.094 -0.001 0.000 1.206 92 V CA -1.002 61.259 62.300 -0.066 0.000 1.051 92 V CB 2.192 33.839 31.823 -0.293 0.000 1.183 92 V HN 1.018 nan 8.190 nan 0.000 0.466 93 R N 0.032 120.585 120.500 0.089 0.000 2.643 93 R HA 0.804 5.144 4.340 0.000 0.000 0.269 93 R C -2.370 174.032 176.300 0.169 0.000 1.037 93 R CA -0.354 55.808 56.100 0.104 0.000 0.894 93 R CB 1.881 32.228 30.300 0.079 0.000 1.238 93 R HN 0.779 nan 8.270 nan 0.000 0.459 94 V N 3.671 123.680 119.914 0.159 0.000 2.715 94 V HA 0.545 4.665 4.120 0.000 0.000 0.310 94 V C -0.859 175.305 176.094 0.115 0.000 1.054 94 V CA -0.574 61.834 62.300 0.181 0.000 0.928 94 V CB 2.130 34.117 31.823 0.274 0.000 1.007 94 V HN 0.815 nan 8.190 nan 0.000 0.437 95 Q N 1.990 121.843 119.800 0.090 0.000 2.365 95 Q HA 0.528 4.869 4.340 0.000 0.000 0.269 95 Q C 0.752 176.773 176.000 0.034 0.000 1.061 95 Q CA -0.269 55.565 55.803 0.052 0.000 0.816 95 Q CB 1.992 30.755 28.738 0.041 0.000 1.325 95 Q HN 1.128 nan 8.270 nan 0.000 0.446 96 G N 0.782 109.591 108.800 0.015 0.000 2.187 96 G HA2 -0.277 3.684 3.960 0.000 0.000 0.261 96 G HA3 -0.277 3.684 3.960 0.000 0.000 0.261 96 G C 0.048 174.935 174.900 -0.021 0.000 1.000 96 G CA 0.570 45.670 45.100 -0.001 0.000 0.718 96 G HN 0.618 nan 8.290 nan 0.000 0.519 97 V N 1.151 121.040 119.914 -0.041 0.000 2.385 97 V HA 0.758 4.878 4.120 0.000 0.000 0.269 97 V C 0.730 176.742 176.094 -0.138 0.000 1.043 97 V CA 0.211 62.445 62.300 -0.110 0.000 0.906 97 V CB 1.081 32.792 31.823 -0.186 0.000 0.995 97 V HN 1.270 nan 8.190 nan 0.000 0.467 98 S N 4.655 120.282 115.700 -0.120 0.000 2.614 98 S HA 0.596 5.066 4.470 0.000 0.000 0.265 98 S C 1.137 175.654 174.600 -0.139 0.000 1.303 98 S CA 0.171 58.308 58.200 -0.104 0.000 1.000 98 S CB 1.002 64.159 63.200 -0.070 0.000 0.935 98 S HN 2.690 nan 8.310 nan 0.000 0.551 99 G N 0.061 108.800 108.800 -0.101 0.000 2.221 99 G HA2 -0.179 3.781 3.960 0.000 0.000 0.265 99 G HA3 -0.179 3.781 3.960 0.000 0.000 0.265 99 G C -0.282 174.551 174.900 -0.112 0.000 1.041 99 G CA 0.111 45.156 45.100 -0.091 0.000 0.807 99 G HN 0.649 nan 8.290 nan 0.000 0.502 100 L N 0.665 121.815 121.223 -0.123 0.000 2.395 100 L HA 0.603 4.943 4.340 0.000 0.000 0.269 100 L C 0.906 177.752 176.870 -0.040 0.000 1.133 100 L CA 0.060 54.834 54.840 -0.110 0.000 0.812 100 L CB 1.378 43.369 42.059 -0.113 0.000 1.125 100 L HN 0.133 nan 8.230 nan 0.000 0.452 101 T N 4.522 119.071 114.554 -0.009 0.000 2.809 101 T HA 0.433 4.783 4.350 0.000 0.000 0.296 101 T C -2.486 172.225 174.700 0.019 0.000 1.015 101 T CA -1.158 60.945 62.100 0.004 0.000 0.954 101 T CB 1.420 70.294 68.868 0.010 0.000 0.950 101 T HN 0.341 nan 8.240 nan 0.000 0.450 102 P HA 0.342 nan 4.420 nan 0.000 0.277 102 P C -0.105 177.203 177.300 0.014 0.000 1.240 102 P CA -0.676 62.434 63.100 0.017 0.000 0.798 102 P CB 1.106 32.812 31.700 0.010 0.000 0.979 103 I N 1.032 121.611 120.570 0.014 0.000 2.581 103 I HA 0.035 4.205 4.170 0.000 0.000 0.288 103 I C 0.399 176.520 176.117 0.007 0.000 1.047 103 I CA -0.085 61.221 61.300 0.010 0.000 1.374 103 I CB 0.731 38.736 38.000 0.009 0.000 1.423 103 I HN 0.287 nan 8.210 nan 0.000 0.549 104 S N 7.429 123.132 115.700 0.006 0.000 2.531 104 S HA 0.337 4.807 4.470 0.000 0.000 0.279 104 S C -0.265 174.337 174.600 0.004 0.000 1.305 104 S CA -0.534 57.668 58.200 0.004 0.000 1.058 104 S CB 0.326 63.528 63.200 0.004 0.000 0.899 104 S HN 0.331 nan 8.310 nan 0.000 0.493 105 L N 2.998 124.223 121.223 0.003 0.000 2.307 105 L HA 0.547 4.887 4.340 0.000 0.000 0.282 105 L C 1.131 178.003 176.870 0.003 0.000 1.051 105 L CA -0.664 54.178 54.840 0.003 0.000 0.804 105 L CB 0.815 42.875 42.059 0.002 0.000 1.197 105 L HN 0.759 nan 8.230 nan 0.000 0.431 106 G N 1.592 110.395 108.800 0.004 0.000 2.574 106 G HA2 0.536 4.496 3.960 0.000 0.000 0.248 106 G HA3 0.536 4.496 3.960 0.000 0.000 0.248 106 G C -0.741 174.162 174.900 0.005 0.000 1.422 106 G CA -0.381 44.721 45.100 0.004 0.000 1.051 106 G HN 0.522 nan 8.290 nan 0.000 0.560 107 S N -1.221 114.482 115.700 0.005 0.000 2.677 107 S HA 0.367 4.837 4.470 0.000 0.000 0.283 107 S C 0.526 175.131 174.600 0.007 0.000 1.159 107 S CA -0.290 57.914 58.200 0.006 0.000 1.001 107 S CB 1.905 65.108 63.200 0.005 0.000 1.032 107 S HN 0.762 nan 8.310 nan 0.000 0.487 108 S N 0.931 116.637 115.700 0.009 0.000 2.593 108 S HA -0.042 4.428 4.470 0.000 0.000 0.217 108 S C 1.854 176.460 174.600 0.011 0.000 0.966 108 S CA 0.411 58.618 58.200 0.011 0.000 0.914 108 S CB -0.196 63.012 63.200 0.014 0.000 0.776 108 S HN 0.749 nan 8.310 nan 0.000 0.523 109 S N 2.225 117.930 115.700 0.009 0.000 2.423 109 S HA -0.120 4.350 4.470 0.000 0.000 0.231 109 S C 1.237 175.841 174.600 0.008 0.000 1.014 109 S CA 0.917 59.123 58.200 0.008 0.000 0.965 109 S CB -0.503 62.701 63.200 0.007 0.000 0.785 109 S HN 0.370 nan 8.310 nan 0.000 0.495 110 D N 0.955 121.360 120.400 0.007 0.000 2.269 110 D HA 0.132 4.772 4.640 0.000 0.000 0.208 110 D C 0.355 176.660 176.300 0.008 0.000 0.963 110 D CA 0.204 54.208 54.000 0.007 0.000 0.864 110 D CB -0.413 40.390 40.800 0.006 0.000 0.936 110 D HN 0.318 nan 8.370 nan 0.000 0.505 111 L N 1.602 122.831 121.223 0.009 0.000 2.453 111 L HA 0.076 4.416 4.340 0.000 0.000 0.272 111 L C 0.422 177.299 176.870 0.011 0.000 1.182 111 L CA 0.647 55.494 54.840 0.011 0.000 0.858 111 L CB 0.335 42.403 42.059 0.014 0.000 1.120 111 L HN -0.206 nan 8.230 nan 0.000 0.474 112 R N 2.652 123.158 120.500 0.010 0.000 2.750 112 R HA 0.468 4.808 4.340 0.000 0.000 0.281 112 R C -1.198 175.108 176.300 0.010 0.000 0.972 112 R CA -1.078 55.028 56.100 0.010 0.000 0.912 112 R CB 1.558 31.863 30.300 0.007 0.000 1.187 112 R HN 0.314 nan 8.270 nan 0.000 0.464 113 V N 1.821 121.741 119.914 0.011 0.000 2.644 113 V HA 0.106 4.226 4.120 0.000 0.000 0.305 113 V C 1.535 177.633 176.094 0.007 0.000 1.053 113 V CA 2.001 64.308 62.300 0.011 0.000 1.186 113 V CB 0.506 32.336 31.823 0.013 0.000 0.895 113 V HN 1.121 nan 8.190 nan 0.000 0.490 114 G N 3.219 112.022 108.800 0.005 0.000 2.213 114 G HA2 -0.240 3.720 3.960 0.000 0.000 0.226 114 G HA3 -0.240 3.720 3.960 0.000 0.000 0.226 114 G C 0.305 175.206 174.900 0.001 0.000 0.992 114 G CA 0.283 45.385 45.100 0.002 0.000 0.632 114 G HN 0.767 nan 8.290 nan 0.000 0.511 115 Q N 2.132 121.933 119.800 0.003 0.000 2.313 115 Q HA 0.437 4.778 4.340 0.000 0.000 0.266 115 Q C -2.087 173.914 176.000 0.000 0.000 0.989 115 Q CA -1.612 54.193 55.803 0.002 0.000 0.890 115 Q CB 1.170 29.910 28.738 0.004 0.000 1.200 115 Q HN 0.309 nan 8.270 nan 0.000 0.396 116 P HA 0.024 nan 4.420 nan 0.000 0.276 116 P C -1.066 176.233 177.300 -0.002 0.000 1.230 116 P CA -0.012 63.087 63.100 -0.002 0.000 0.776 116 P CB 0.922 32.621 31.700 -0.002 0.000 0.888 117 V N 1.331 121.243 119.914 -0.004 0.000 3.049 117 V HA 0.621 4.741 4.120 0.000 0.000 0.309 117 V C -0.880 175.210 176.094 -0.006 0.000 1.148 117 V CA -1.095 61.203 62.300 -0.004 0.000 0.990 117 V CB 2.166 33.987 31.823 -0.003 0.000 1.039 117 V HN 0.290 nan 8.190 nan 0.000 0.430 118 L N 2.586 123.806 121.223 -0.005 0.000 2.346 118 L HA 0.938 5.279 4.340 0.000 0.000 0.274 118 L C 0.217 177.083 176.870 -0.007 0.000 1.007 118 L CA -0.802 54.035 54.840 -0.006 0.000 0.818 118 L CB 2.008 44.065 42.059 -0.004 0.000 1.284 118 L HN 1.010 nan 8.230 nan 0.000 0.424 119 A N 4.366 127.180 122.820 -0.009 0.000 2.330 119 A HA 0.864 5.184 4.320 0.000 0.000 0.327 119 A C -0.714 176.865 177.584 -0.008 0.000 1.155 119 A CA -0.443 51.589 52.037 -0.010 0.000 0.803 119 A CB 0.852 19.843 19.000 -0.015 0.000 1.208 119 A HN 0.644 nan 8.150 nan 0.000 0.477 120 I N 2.063 122.628 120.570 -0.007 0.000 2.512 120 I HA 0.678 4.848 4.170 0.000 0.000 0.287 120 I C 0.422 176.533 176.117 -0.011 0.000 1.069 120 I CA -0.344 60.952 61.300 -0.007 0.000 1.056 120 I CB 2.212 40.210 38.000 -0.004 0.000 1.229 120 I HN 0.859 nan 8.210 nan 0.000 0.429 121 G N 2.789 111.582 108.800 -0.012 0.000 2.561 121 G HA2 0.392 4.352 3.960 0.000 0.000 0.310 121 G HA3 0.392 4.352 3.960 0.000 0.000 0.310 121 G C -1.268 173.623 174.900 -0.015 0.000 1.292 121 G CA -0.332 44.758 45.100 -0.017 0.000 0.811 121 G HN 0.342 nan 8.290 nan 0.000 0.482 122 S N 2.566 118.256 115.700 -0.017 0.000 2.256 122 S HA 0.418 4.888 4.470 0.000 0.000 0.210 122 S C -2.533 172.063 174.600 -0.006 0.000 1.329 122 S CA -0.774 57.417 58.200 -0.014 0.000 1.267 122 S CB 0.966 64.152 63.200 -0.022 0.000 1.086 122 S HN 0.474 nan 8.310 nan 0.000 0.468 123 P HA 0.121 nan 4.420 nan 0.000 0.268 123 P C 0.402 177.703 177.300 0.002 0.000 1.204 123 P CA 0.100 63.201 63.100 0.001 0.000 0.768 123 P CB 0.368 32.067 31.700 -0.002 0.000 0.842 124 L N 1.382 122.608 121.223 0.005 0.000 3.781 124 L HA -0.317 4.023 4.340 0.000 0.000 0.426 124 L C 1.303 178.175 176.870 0.004 0.000 1.197 124 L CA 0.722 55.566 54.840 0.005 0.000 0.907 124 L CB -2.802 39.259 42.059 0.003 0.000 1.812 124 L HN 0.838 nan 8.230 nan 0.000 0.956 125 G N -0.566 108.236 108.800 0.003 0.000 2.189 125 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 125 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 125 G C 0.267 175.166 174.900 -0.002 0.000 0.975 125 G CA 0.464 45.564 45.100 0.001 0.000 0.644 125 G HN 0.420 nan 8.290 nan 0.000 0.537 126 L N 1.933 123.154 121.223 -0.002 0.000 2.395 126 L HA 0.407 4.747 4.340 0.000 0.000 0.268 126 L C 0.928 177.795 176.870 -0.004 0.000 1.223 126 L CA -0.428 54.411 54.840 -0.002 0.000 1.093 126 L CB -0.102 41.956 42.059 -0.001 0.000 1.349 126 L HN 0.476 nan 8.230 nan 0.000 0.427 127 E N 1.518 121.715 120.200 -0.005 0.000 2.452 127 E HA 0.249 4.599 4.350 0.000 0.000 0.261 127 E C 1.134 177.732 176.600 -0.003 0.000 0.987 127 E CA 0.328 56.723 56.400 -0.009 0.000 0.926 127 E CB 0.538 30.232 29.700 -0.010 0.000 0.934 127 E HN 0.597 nan 8.360 nan 0.000 0.452 128 G N 2.801 111.598 108.800 -0.005 0.000 2.160 128 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 128 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 128 G C 0.089 174.989 174.900 0.000 0.000 1.008 128 G CA 0.229 45.330 45.100 0.002 0.000 0.724 128 G HN 0.747 nan 8.290 nan 0.000 0.514 129 T N 0.701 115.253 114.554 -0.003 0.000 2.817 129 T HA 0.406 4.756 4.350 0.000 0.000 0.295 129 T C 0.614 175.312 174.700 -0.004 0.000 0.958 129 T CA 0.119 62.217 62.100 -0.003 0.000 1.157 129 T CB 1.823 70.689 68.868 -0.005 0.000 0.898 129 T HN 0.455 nan 8.240 nan 0.000 0.536 130 V N 5.500 125.412 119.914 -0.003 0.000 2.350 130 V HA 0.504 4.625 4.120 0.000 0.000 0.276 130 V C 0.709 176.799 176.094 -0.006 0.000 1.028 130 V CA -0.825 61.472 62.300 -0.004 0.000 0.860 130 V CB 1.057 32.879 31.823 -0.001 0.000 0.990 130 V HN 1.087 nan 8.190 nan 0.000 0.453 131 T N 0.727 115.275 114.554 -0.009 0.000 2.924 131 T HA 0.654 5.004 4.350 0.000 0.000 0.291 131 T C -0.321 174.372 174.700 -0.012 0.000 1.045 131 T CA -0.711 61.382 62.100 -0.011 0.000 1.015 131 T CB 2.039 70.897 68.868 -0.015 0.000 1.103 131 T HN 0.534 nan 8.240 nan 0.000 0.496 132 T N -0.124 114.422 114.554 -0.013 0.000 2.829 132 T HA 0.777 5.128 4.350 0.000 0.000 0.280 132 T C 0.093 174.783 174.700 -0.016 0.000 0.999 132 T CA 0.348 62.441 62.100 -0.012 0.000 0.983 132 T CB 0.722 69.585 68.868 -0.009 0.000 0.968 132 T HN 1.265 nan 8.240 nan 0.000 0.446 133 G N 2.908 111.699 108.800 -0.016 0.000 2.510 133 G HA2 0.575 4.535 3.960 0.000 0.000 0.277 133 G HA3 0.575 4.535 3.960 0.000 0.000 0.277 133 G C -1.492 173.399 174.900 -0.015 0.000 1.223 133 G CA -0.301 44.788 45.100 -0.019 0.000 0.887 133 G HN 1.062 nan 8.290 nan 0.000 0.485 134 I N -1.840 118.719 120.570 -0.017 0.000 2.892 134 I HA 0.758 4.928 4.170 0.000 0.000 0.306 134 I C -0.320 175.790 176.117 -0.012 0.000 1.078 134 I CA -1.432 59.861 61.300 -0.012 0.000 1.032 134 I CB 2.291 40.286 38.000 -0.009 0.000 1.229 134 I HN 0.293 nan 8.210 nan 0.000 0.435 135 V N 4.250 124.162 119.914 -0.003 0.000 2.420 135 V HA -0.018 4.102 4.120 0.000 0.000 0.274 135 V C 1.239 177.335 176.094 0.004 0.000 1.003 135 V CA 0.548 62.850 62.300 0.003 0.000 1.092 135 V CB 0.033 31.862 31.823 0.010 0.000 1.002 135 V HN 0.949 nan 8.190 nan 0.000 0.473 136 S N 3.082 118.782 115.700 0.001 0.000 2.414 136 S HA 0.355 4.825 4.470 0.000 0.000 0.227 136 S C 0.721 175.335 174.600 0.024 0.000 1.022 136 S CA 0.888 59.090 58.200 0.004 0.000 0.958 136 S CB 0.176 63.368 63.200 -0.014 0.000 0.797 136 S HN 1.077 nan 8.310 nan 0.000 0.493 137 A N -0.026 122.818 122.820 0.040 0.000 2.583 137 A HA 0.677 4.997 4.320 0.000 0.000 0.292 137 A C -1.895 175.724 177.584 0.060 0.000 1.045 137 A CA -0.781 51.287 52.037 0.052 0.000 0.672 137 A CB 0.553 19.596 19.000 0.072 0.000 1.283 137 A HN 0.173 nan 8.150 nan 0.000 0.419 138 L N 0.370 121.622 121.223 0.049 0.000 2.323 138 L HA 0.559 4.899 4.340 0.000 0.000 0.265 138 L C 0.263 177.156 176.870 0.039 0.000 1.012 138 L CA -0.801 54.066 54.840 0.045 0.000 0.820 138 L CB 1.770 43.847 42.059 0.030 0.000 1.334 138 L HN 0.987 nan 8.230 nan 0.000 0.427 139 N N 0.258 118.978 118.700 0.033 0.000 2.740 139 N HA -0.221 4.519 4.740 0.000 0.000 0.248 139 N C -0.436 175.076 175.510 0.004 0.000 1.062 139 N CA 0.250 53.310 53.050 0.016 0.000 0.704 139 N CB -0.872 37.621 38.487 0.010 0.000 0.968 139 N HN 0.370 nan 8.380 nan 0.000 0.547 140 R N 1.209 121.714 120.500 0.009 0.000 2.234 140 R HA 0.348 4.689 4.340 0.000 0.000 0.324 140 R C -2.640 173.598 176.300 -0.104 0.000 1.054 140 R CA -2.006 54.081 56.100 -0.023 0.000 0.912 140 R CB 0.697 31.019 30.300 0.037 0.000 1.030 140 R HN -0.036 nan 8.270 nan 0.000 0.455 141 P HA 0.087 nan 4.420 nan 0.000 0.276 141 P C -1.124 176.050 177.300 -0.211 0.000 1.243 141 P CA -0.213 62.813 63.100 -0.122 0.000 0.768 141 P CB 1.139 32.789 31.700 -0.082 0.000 0.856 142 V N 2.942 122.708 119.914 -0.247 0.000 2.407 142 V HA 0.378 4.498 4.120 0.000 0.000 0.291 142 V C 0.165 176.134 176.094 -0.208 0.000 1.018 142 V CA -0.434 61.653 62.300 -0.356 0.000 0.842 142 V CB 1.694 33.128 31.823 -0.649 0.000 0.996 142 V HN 0.503 nan 8.190 nan 0.000 0.426 143 S N 3.981 119.580 115.700 -0.169 0.000 2.438 143 S HA 0.629 5.099 4.470 0.000 0.000 0.316 143 S C 0.156 174.701 174.600 -0.092 0.000 1.084 143 S CA -0.158 57.978 58.200 -0.108 0.000 1.107 143 S CB 0.878 64.028 63.200 -0.083 0.000 0.981 143 S HN 1.027 nan 8.310 nan 0.000 0.466 153 T N -1.439 113.089 114.554 -0.043 0.000 2.588 153 T HA 0.117 4.467 4.350 0.000 0.000 0.261 153 T C 0.984 175.649 174.700 -0.058 0.000 1.069 153 T CA 1.903 63.973 62.100 -0.050 0.000 1.172 153 T CB -0.406 68.431 68.868 -0.053 0.000 0.863 153 T HN 0.469 nan 8.240 nan 0.000 0.408 154 V N 3.573 123.449 119.914 -0.063 0.000 2.250 154 V HA 0.371 4.491 4.120 0.000 0.000 0.268 154 V C 0.009 176.065 176.094 -0.064 0.000 1.043 154 V CA -0.803 61.454 62.300 -0.071 0.000 0.814 154 V CB 0.124 31.907 31.823 -0.066 0.000 1.072 154 V HN 0.380 nan 8.190 nan 0.000 0.451 155 L N 2.288 123.471 121.223 -0.066 0.000 2.499 155 L HA 0.229 4.569 4.340 0.000 0.000 0.281 155 L C 0.414 177.246 176.870 -0.063 0.000 1.234 155 L CA 0.209 55.019 54.840 -0.051 0.000 0.839 155 L CB 0.157 42.188 42.059 -0.046 0.000 1.104 155 L HN 0.528 nan 8.230 nan 0.000 0.500 156 D N 1.615 121.997 120.400 -0.031 0.000 2.479 156 D HA 0.472 5.112 4.640 0.000 0.000 0.247 156 D C -0.389 175.909 176.300 -0.003 0.000 1.119 156 D CA -0.223 53.762 54.000 -0.025 0.000 0.922 156 D CB 0.864 41.659 40.800 -0.009 0.000 1.014 156 D HN 0.609 nan 8.370 nan 0.000 0.510 157 A N 3.549 126.363 122.820 -0.010 0.000 2.304 157 A HA 0.549 4.870 4.320 0.000 0.000 0.301 157 A C 0.146 177.797 177.584 0.113 0.000 1.132 157 A CA -0.650 51.425 52.037 0.063 0.000 0.819 157 A CB 0.451 19.498 19.000 0.078 0.000 1.094 157 A HN 0.647 nan 8.150 nan 0.000 0.492 158 I N 1.558 122.202 120.570 0.122 0.000 2.416 158 I HA 0.118 4.288 4.170 0.000 0.000 0.288 158 I C 0.727 176.949 176.117 0.175 0.000 1.051 158 I CA 0.219 61.585 61.300 0.111 0.000 1.375 158 I CB 0.959 39.001 38.000 0.070 0.000 1.407 158 I HN 0.716 nan 8.210 nan 0.000 0.516 159 Q N 5.659 125.556 119.800 0.162 0.000 2.257 159 Q HA 0.442 4.782 4.340 0.000 0.000 0.255 159 Q C -1.105 174.888 176.000 -0.013 0.000 0.920 159 Q CA -0.458 55.403 55.803 0.096 0.000 0.927 159 Q CB 1.214 30.053 28.738 0.169 0.000 1.229 159 Q HN 0.751 nan 8.270 nan 0.000 0.433 160 T N 0.977 115.473 114.554 -0.097 0.000 2.906 160 T HA 0.186 4.536 4.350 0.000 0.000 0.295 160 T C 0.009 174.636 174.700 -0.121 0.000 1.075 160 T CA -0.833 61.218 62.100 -0.081 0.000 1.005 160 T CB 1.356 70.185 68.868 -0.066 0.000 1.136 160 T HN 0.452 nan 8.240 nan 0.000 0.498 161 D N 0.903 121.256 120.400 -0.079 0.000 2.234 161 D HA 0.168 4.808 4.640 0.000 0.000 0.205 161 D C 1.160 177.425 176.300 -0.059 0.000 0.962 161 D CA 0.381 54.340 54.000 -0.067 0.000 0.855 161 D CB -0.238 40.538 40.800 -0.041 0.000 0.951 161 D HN 0.833 nan 8.370 nan 0.000 0.500 162 A N 0.584 123.373 122.820 -0.051 0.000 2.548 162 A HA 0.393 4.713 4.320 0.000 0.000 0.247 162 A C 0.521 178.076 177.584 -0.048 0.000 1.067 162 A CA 0.248 52.261 52.037 -0.040 0.000 0.757 162 A CB -0.089 18.893 19.000 -0.031 0.000 0.996 162 A HN 0.232 nan 8.150 nan 0.000 0.504 163 A N 3.196 125.993 122.820 -0.039 0.000 2.553 163 A HA 0.412 4.732 4.320 0.000 0.000 0.258 163 A C 0.065 177.627 177.584 -0.037 0.000 1.069 163 A CA 0.599 52.613 52.037 -0.038 0.000 0.767 163 A CB -0.531 18.452 19.000 -0.027 0.000 0.997 163 A HN 0.769 nan 8.150 nan 0.000 0.512 164 I N 3.627 124.170 120.570 -0.046 0.000 2.533 164 I HA 0.337 4.508 4.170 0.000 0.000 0.290 164 I C -0.459 175.641 176.117 -0.029 0.000 1.056 164 I CA -0.479 60.799 61.300 -0.037 0.000 1.057 164 I CB 2.114 40.084 38.000 -0.050 0.000 1.240 164 I HN 0.660 nan 8.210 nan 0.000 0.423 165 N N 5.642 124.335 118.700 -0.011 0.000 2.321 165 N HA 0.478 5.218 4.740 0.000 0.000 0.290 165 N C -2.784 172.733 175.510 0.012 0.000 1.212 165 N CA -1.637 51.411 53.050 -0.004 0.000 0.767 165 N CB 2.397 40.881 38.487 -0.005 0.000 1.494 165 N HN 0.110 nan 8.380 nan 0.000 0.479 166 P HA -0.005 nan 4.420 nan 0.000 0.261 166 P C 0.781 178.097 177.300 0.027 0.000 1.165 166 P CA 1.212 64.330 63.100 0.029 0.000 0.759 166 P CB 0.129 31.841 31.700 0.020 0.000 0.772 167 G N 3.277 112.101 108.800 0.039 0.000 2.234 167 G HA2 -0.276 3.684 3.960 0.000 0.000 0.235 167 G HA3 -0.276 3.684 3.960 0.000 0.000 0.235 167 G C 1.258 176.165 174.900 0.012 0.000 0.997 167 G CA -0.011 45.103 45.100 0.023 0.000 0.623 167 G HN 0.522 nan 8.290 nan 0.000 0.514 168 N N 0.918 119.629 118.700 0.018 0.000 2.416 168 N HA 0.059 4.800 4.740 0.000 0.000 0.177 168 N C 0.844 176.361 175.510 0.012 0.000 1.036 168 N CA 0.857 53.912 53.050 0.008 0.000 0.901 168 N CB -0.021 38.471 38.487 0.007 0.000 0.976 168 N HN 0.451 nan 8.380 nan 0.000 0.444 169 S N -0.297 115.428 115.700 0.041 0.000 2.563 169 S HA 0.231 4.701 4.470 0.000 0.000 0.294 169 S C 1.384 175.948 174.600 -0.061 0.000 1.279 169 S CA 0.609 58.834 58.200 0.042 0.000 1.069 169 S CB 0.633 63.947 63.200 0.190 0.000 0.828 169 S HN 0.561 nan 8.310 nan 0.000 0.497 170 G N 2.145 110.900 108.800 -0.075 0.000 2.176 170 G HA2 -0.173 3.787 3.960 0.000 0.000 0.253 170 G HA3 -0.173 3.787 3.960 0.000 0.000 0.253 170 G C 0.369 175.225 174.900 -0.073 0.000 0.979 170 G CA -0.050 44.988 45.100 -0.104 0.000 0.641 170 G HN 1.109 nan 8.290 nan 0.000 0.530 171 G N -0.470 108.303 108.800 -0.046 0.000 2.568 171 G HA2 0.802 4.762 3.960 0.000 0.000 0.293 171 G HA3 0.802 4.762 3.960 0.000 0.000 0.293 171 G C 0.137 175.025 174.900 -0.019 0.000 1.347 171 G CA 0.185 45.264 45.100 -0.035 0.000 1.039 171 G HN 1.499 nan 8.290 nan 0.000 0.523 172 A N -0.751 122.060 122.820 -0.014 0.000 2.274 172 A HA 0.617 4.937 4.320 0.000 0.000 0.309 172 A C -0.866 176.716 177.584 -0.003 0.000 1.226 172 A CA -0.392 51.641 52.037 -0.007 0.000 0.853 172 A CB 1.110 20.107 19.000 -0.005 0.000 1.146 172 A HN 0.580 nan 8.150 nan 0.000 0.518 173 L N 4.174 125.398 121.223 0.001 0.000 2.272 173 L HA 0.618 4.958 4.340 0.000 0.000 0.289 173 L C -0.123 176.748 176.870 0.002 0.000 1.032 173 L CA -0.157 54.684 54.840 0.002 0.000 0.810 173 L CB 1.518 43.581 42.059 0.006 0.000 1.205 173 L HN 0.683 nan 8.230 nan 0.000 0.422 174 V N 2.570 122.485 119.914 0.001 0.000 2.769 174 V HA 0.721 4.842 4.120 0.000 0.000 0.312 174 V C -0.217 175.878 176.094 0.002 0.000 1.061 174 V CA -0.881 61.420 62.300 0.002 0.000 0.931 174 V CB 1.657 33.481 31.823 0.002 0.000 1.010 174 V HN 0.891 nan 8.190 nan 0.000 0.433 178 A N 0.569 123.391 122.820 0.003 0.000 2.798 178 A HA -0.303 4.017 4.320 0.000 0.000 0.282 178 A C 0.125 177.712 177.584 0.004 0.000 1.464 178 A CA 1.323 53.362 52.037 0.003 0.000 0.844 178 A CB -1.683 17.320 19.000 0.004 0.000 1.006 178 A HN 0.523 nan 8.150 nan 0.000 0.577 179 Q N -1.464 118.338 119.800 0.003 0.000 2.222 179 Q HA 0.643 4.984 4.340 0.000 0.000 0.252 179 Q C -0.018 175.985 176.000 0.004 0.000 0.926 179 Q CA -1.018 54.788 55.803 0.004 0.000 0.899 179 Q CB 1.416 30.156 28.738 0.004 0.000 1.250 179 Q HN 0.628 nan 8.270 nan 0.000 0.441 180 L N 2.323 123.548 121.223 0.004 0.000 2.455 180 L HA -0.010 4.331 4.340 0.000 0.000 0.272 180 L C -0.023 176.850 176.870 0.005 0.000 1.174 180 L CA 0.682 55.524 54.840 0.004 0.000 0.869 180 L CB 0.733 42.794 42.059 0.002 0.000 1.130 180 L HN 0.612 nan 8.230 nan 0.000 0.474 181 V N 3.942 123.860 119.914 0.006 0.000 3.548 181 V HA 0.550 4.671 4.120 0.000 0.000 0.279 181 V C 0.601 176.703 176.094 0.013 0.000 1.446 181 V CA 0.557 62.863 62.300 0.009 0.000 1.023 181 V CB 0.396 32.224 31.823 0.009 0.000 0.820 181 V HN 0.959 nan 8.190 nan 0.000 0.438 182 G N -0.691 108.116 108.800 0.012 0.000 2.519 182 G HA2 0.461 4.421 3.960 0.000 0.000 0.292 182 G HA3 0.461 4.421 3.960 0.000 0.000 0.292 182 G C -1.994 172.915 174.900 0.014 0.000 1.507 182 G CA 0.029 45.140 45.100 0.018 0.000 0.806 182 G HN 0.188 nan 8.290 nan 0.000 0.523 183 V N 0.928 120.853 119.914 0.019 0.000 2.357 183 V HA 0.572 4.692 4.120 0.000 0.000 0.284 183 V C -0.735 175.377 176.094 0.031 0.000 1.018 183 V CA -1.185 61.123 62.300 0.013 0.000 0.841 183 V CB 1.084 32.905 31.823 -0.004 0.000 0.991 183 V HN 0.589 nan 8.190 nan 0.000 0.437 184 N N 4.681 123.397 118.700 0.026 0.000 2.475 184 N HA 0.320 5.060 4.740 0.000 0.000 0.267 184 N C 0.445 175.995 175.510 0.067 0.000 1.169 184 N CA 0.206 53.281 53.050 0.043 0.000 0.947 184 N CB 1.835 40.334 38.487 0.020 0.000 1.061 184 N HN 0.805 nan 8.380 nan 0.000 0.466 185 S N -0.036 115.732 115.700 0.113 0.000 2.691 185 S HA 0.450 4.920 4.470 0.000 0.000 0.258 185 S C 0.010 174.729 174.600 0.199 0.000 1.078 185 S CA -0.114 58.187 58.200 0.168 0.000 1.000 185 S CB 0.755 64.047 63.200 0.152 0.000 0.942 185 S HN 0.777 nan 8.310 nan 0.000 0.521 186 A N 1.284 124.212 122.820 0.180 0.000 2.601 186 A HA 0.792 5.112 4.320 0.000 0.000 0.291 186 A C -1.763 175.955 177.584 0.223 0.000 1.075 186 A CA -0.809 51.343 52.037 0.193 0.000 0.671 186 A CB 0.746 19.861 19.000 0.192 0.000 1.277 186 A HN 0.499 nan 8.150 nan 0.000 0.417 187 I N -1.990 118.697 120.570 0.195 0.000 2.994 187 I HA 0.892 5.062 4.170 0.000 0.000 0.306 187 I C -0.160 176.070 176.117 0.188 0.000 1.195 187 I CA -1.121 60.216 61.300 0.061 0.000 1.001 187 I CB 2.087 40.063 38.000 -0.040 0.000 1.244 187 I HN 1.090 nan 8.210 nan 0.000 0.437 188 A N 2.833 125.727 122.820 0.123 0.000 2.327 188 A HA 0.824 5.144 4.320 0.000 0.000 0.283 188 A C 0.060 177.685 177.584 0.068 0.000 1.127 188 A CA 0.194 52.346 52.037 0.192 0.000 0.810 188 A CB 0.468 19.599 19.000 0.218 0.000 1.066 188 A HN 0.994 nan 8.150 nan 0.000 0.492 189 T N -1.024 113.569 114.554 0.064 0.000 2.787 189 T HA 0.521 4.871 4.350 0.000 0.000 0.297 189 T C 0.187 174.903 174.700 0.027 0.000 1.221 189 T CA -0.715 61.404 62.100 0.031 0.000 1.006 189 T CB 0.512 69.389 68.868 0.016 0.000 1.328 189 T HN 0.175 nan 8.240 nan 0.000 0.509 190 L N 0.865 122.098 121.223 0.016 0.000 2.130 190 L HA 0.356 4.696 4.340 0.000 0.000 0.200 190 L C 2.089 178.965 176.870 0.009 0.000 1.075 190 L CA 1.714 56.562 54.840 0.013 0.000 0.768 190 L CB -1.914 40.150 42.059 0.008 0.000 0.933 190 L HN 1.075 nan 8.230 nan 0.000 0.451 198 Q N -0.699 119.102 119.800 0.002 0.000 1.910 198 Q HA -0.378 3.962 4.340 0.000 0.000 0.230 198 Q C 1.324 177.325 176.000 0.001 0.000 2.776 198 Q CA 3.218 59.022 55.803 0.001 0.000 0.431 198 Q CB -2.160 26.578 28.738 -0.001 0.000 0.683 198 Q HN 2.103 nan 8.270 nan 0.000 0.511 199 S N -0.529 115.172 115.700 0.001 0.000 2.566 199 S HA 0.723 5.193 4.470 0.000 0.000 0.298 199 S C 0.408 175.008 174.600 -0.001 0.000 1.083 199 S CA -0.029 58.172 58.200 0.000 0.000 0.978 199 S CB 1.781 64.982 63.200 0.001 0.000 1.073 199 S HN 1.417 nan 8.310 nan 0.000 0.491 200 G N 0.669 109.466 108.800 -0.005 0.000 2.557 200 G HA2 0.474 4.435 3.960 0.000 0.000 0.302 200 G HA3 0.474 4.435 3.960 0.000 0.000 0.302 200 G C -0.322 174.568 174.900 -0.016 0.000 1.311 200 G CA -0.474 44.621 45.100 -0.008 0.000 1.030 200 G HN 0.664 nan 8.290 nan 0.000 0.509 201 S N -1.081 114.605 115.700 -0.023 0.000 2.537 201 S HA 0.065 4.535 4.470 0.000 0.000 0.286 201 S C 1.132 175.711 174.600 -0.035 0.000 1.299 201 S CA -0.118 58.060 58.200 -0.036 0.000 1.067 201 S CB -0.182 62.994 63.200 -0.039 0.000 0.864 201 S HN 0.642 nan 8.310 nan 0.000 0.494 202 I N 2.044 122.586 120.570 -0.047 0.000 3.936 202 I HA 0.533 4.703 4.170 0.000 0.000 0.330 202 I C 1.110 177.193 176.117 -0.056 0.000 1.509 202 I CA -0.171 61.104 61.300 -0.041 0.000 1.126 202 I CB -0.113 37.870 38.000 -0.028 0.000 1.115 202 I HN 0.815 nan 8.210 nan 0.000 0.424 203 G N 1.786 110.541 108.800 -0.075 0.000 2.159 203 G HA2 -0.188 3.772 3.960 0.000 0.000 0.256 203 G HA3 -0.188 3.772 3.960 0.000 0.000 0.256 203 G C -0.242 174.578 174.900 -0.133 0.000 0.977 203 G CA -0.050 44.999 45.100 -0.085 0.000 0.652 203 G HN 0.249 nan 8.290 nan 0.000 0.531 204 L N 1.686 122.801 121.223 -0.181 0.000 2.387 204 L HA 0.689 5.029 4.340 0.000 0.000 0.259 204 L C 0.842 177.349 176.870 -0.605 0.000 1.050 204 L CA -0.457 54.194 54.840 -0.316 0.000 0.922 204 L CB 0.495 42.437 42.059 -0.195 0.000 1.280 204 L HN 0.332 nan 8.230 nan 0.000 0.449 205 G N 1.615 110.037 108.800 -0.630 0.000 2.420 205 G HA2 0.697 4.658 3.960 0.000 0.000 0.331 205 G HA3 0.697 4.658 3.960 0.000 0.000 0.331 205 G C -1.413 173.060 174.900 -0.712 0.000 1.168 205 G CA -0.249 44.508 45.100 -0.573 0.000 0.936 205 G HN 0.134 nan 8.290 nan 0.000 0.479 206 F N 0.545 120.499 119.950 0.007 0.000 2.518 206 F HA 0.679 5.206 4.527 0.000 0.000 0.323 206 F C 0.433 176.241 175.800 0.013 0.000 1.129 206 F CA -1.022 56.983 58.000 0.008 0.000 0.920 206 F CB 2.470 41.474 39.000 0.007 0.000 1.160 206 F HN 0.633 nan 8.300 nan 0.000 0.440 207 A N 3.886 126.813 122.820 0.178 0.000 2.330 207 A HA 0.780 5.100 4.320 0.000 0.000 0.327 207 A C -0.444 177.197 177.584 0.096 0.000 1.155 207 A CA -0.735 51.364 52.037 0.103 0.000 0.803 207 A CB 0.511 19.546 19.000 0.057 0.000 1.208 207 A HN 0.757 nan 8.150 nan 0.000 0.477 208 I N 3.384 123.997 120.570 0.072 0.000 2.587 208 I HA 0.114 4.284 4.170 0.000 0.000 0.284 208 I C -1.989 174.151 176.117 0.038 0.000 1.134 208 I CA -1.221 60.110 61.300 0.051 0.000 1.410 208 I CB 0.656 38.680 38.000 0.040 0.000 1.392 208 I HN 0.409 nan 8.210 nan 0.000 0.545 209 P HA -0.104 nan 4.420 nan 0.000 0.264 209 P C 0.885 178.197 177.300 0.020 0.000 1.183 209 P CA 0.154 63.270 63.100 0.027 0.000 0.763 209 P CB 0.716 32.431 31.700 0.024 0.000 0.807 210 V N 2.816 122.740 119.914 0.016 0.000 2.568 210 V HA -0.270 3.850 4.120 0.000 0.000 0.253 210 V C 1.268 177.368 176.094 0.009 0.000 1.072 210 V CA 2.240 64.546 62.300 0.011 0.000 1.084 210 V CB -0.838 30.990 31.823 0.008 0.000 0.676 210 V HN 0.464 nan 8.190 nan 0.000 0.469 211 D N -0.493 119.913 120.400 0.010 0.000 2.117 211 D HA -0.185 4.455 4.640 0.000 0.000 0.197 211 D C 2.317 178.623 176.300 0.010 0.000 0.987 211 D CA 1.698 55.704 54.000 0.009 0.000 0.829 211 D CB -0.158 40.647 40.800 0.009 0.000 0.961 211 D HN 0.618 nan 8.370 nan 0.000 0.460 212 Q N 0.166 119.974 119.800 0.014 0.000 2.020 212 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 212 Q C 2.326 178.336 176.000 0.017 0.000 0.974 212 Q CA 1.245 57.059 55.803 0.018 0.000 0.829 212 Q CB -0.218 28.535 28.738 0.025 0.000 0.894 212 Q HN 0.223 nan 8.270 nan 0.000 0.433 213 A N 1.820 124.649 122.820 0.015 0.000 1.903 213 A HA -0.319 4.001 4.320 0.000 0.000 0.219 213 A C 2.091 179.677 177.584 0.003 0.000 1.191 213 A CA 2.244 54.286 52.037 0.009 0.000 0.638 213 A CB -0.510 18.493 19.000 0.005 0.000 0.823 213 A HN 0.192 nan 8.150 nan 0.000 0.451 214 K N -0.181 120.220 120.400 0.002 0.000 2.062 214 K HA -0.071 4.250 4.320 0.000 0.000 0.205 214 K C 2.171 178.769 176.600 -0.003 0.000 1.051 214 K CA 1.621 57.907 56.287 -0.001 0.000 0.941 214 K CB -0.339 32.161 32.500 -0.000 0.000 0.719 214 K HN 0.423 nan 8.250 nan 0.000 0.440 215 R N 0.114 120.612 120.500 -0.002 0.000 2.083 215 R HA -0.089 4.251 4.340 0.000 0.000 0.237 215 R C 2.126 178.417 176.300 -0.014 0.000 1.137 215 R CA 1.973 58.069 56.100 -0.007 0.000 0.951 215 R CB -0.396 29.901 30.300 -0.005 0.000 0.851 215 R HN 0.254 nan 8.270 nan 0.000 0.434 216 I N 0.850 121.415 120.570 -0.008 0.000 2.142 216 I HA -0.245 3.925 4.170 0.000 0.000 0.240 216 I C 2.609 178.717 176.117 -0.014 0.000 1.078 216 I CA 1.388 62.680 61.300 -0.012 0.000 1.343 216 I CB -0.470 37.536 38.000 0.011 0.000 1.046 216 I HN 0.310 nan 8.210 nan 0.000 0.405 217 A N 0.698 123.513 122.820 -0.009 0.000 1.881 217 A HA -0.345 3.975 4.320 0.000 0.000 0.219 217 A C 2.022 179.599 177.584 -0.012 0.000 1.215 217 A CA 2.639 54.669 52.037 -0.011 0.000 0.648 217 A CB -0.972 18.021 19.000 -0.011 0.000 0.832 217 A HN 0.423 nan 8.150 nan 0.000 0.455 218 D N -0.792 119.601 120.400 -0.012 0.000 2.178 218 D HA -0.099 4.541 4.640 0.000 0.000 0.201 218 D C 1.989 178.280 176.300 -0.015 0.000 0.980 218 D CA 1.390 55.383 54.000 -0.011 0.000 0.842 218 D CB -0.325 40.468 40.800 -0.010 0.000 0.948 218 D HN 0.711 nan 8.370 nan 0.000 0.472 219 E N -0.137 120.049 120.200 -0.022 0.000 2.046 219 E HA -0.104 4.246 4.350 0.000 0.000 0.190 219 E C 2.005 178.591 176.600 -0.023 0.000 0.982 219 E CA 0.151 56.534 56.400 -0.029 0.000 0.800 219 E CB 0.051 29.722 29.700 -0.048 0.000 0.756 219 E HN 0.059 nan 8.360 nan 0.000 0.449 220 L N 1.113 122.323 121.223 -0.021 0.000 2.012 220 L HA -0.206 4.134 4.340 0.000 0.000 0.210 220 L C 2.204 179.070 176.870 -0.007 0.000 1.073 220 L CA 1.538 56.370 54.840 -0.013 0.000 0.748 220 L CB -0.710 41.343 42.059 -0.009 0.000 0.891 220 L HN 0.183 nan 8.230 nan 0.000 0.431 221 I N -0.932 119.634 120.570 -0.006 0.000 2.163 221 I HA -0.337 3.833 4.170 0.000 0.000 0.243 221 I C 2.413 178.528 176.117 -0.002 0.000 1.085 221 I CA 1.804 63.102 61.300 -0.002 0.000 1.347 221 I CB -0.490 37.509 38.000 -0.002 0.000 1.044 221 I HN 0.379 nan 8.210 nan 0.000 0.408 222 S N -1.545 114.152 115.700 -0.006 0.000 2.528 222 S HA 0.059 4.529 4.470 0.000 0.000 0.219 222 S C 1.152 175.749 174.600 -0.006 0.000 0.985 222 S CA 0.809 59.006 58.200 -0.006 0.000 0.914 222 S CB -0.148 63.048 63.200 -0.008 0.000 0.776 222 S HN 0.598 nan 8.310 nan 0.000 0.526 223 T N -3.079 111.471 114.554 -0.008 0.000 3.539 223 T HA 0.499 4.850 4.350 0.000 0.000 0.148 223 T C 0.885 175.581 174.700 -0.006 0.000 0.728 223 T CA 0.200 62.296 62.100 -0.007 0.000 0.843 223 T CB -0.442 68.420 68.868 -0.011 0.000 0.950 223 T HN 1.458 nan 8.240 nan 0.000 0.266 224 G N 2.183 110.976 108.800 -0.013 0.000 2.828 224 G HA2 0.376 4.336 3.960 0.000 0.000 0.262 224 G HA3 0.376 4.336 3.960 0.000 0.000 0.262 224 G C 0.183 175.082 174.900 -0.002 0.000 1.033 224 G CA 0.562 45.655 45.100 -0.011 0.000 1.248 224 G HN 1.910 nan 8.290 nan 0.000 0.551 225 K N -1.953 118.445 120.400 -0.003 0.000 5.728 225 K HA 0.350 4.670 4.320 0.000 0.000 0.427 225 K C 0.996 177.565 176.600 -0.052 0.000 1.056 225 K CA 2.050 58.324 56.287 -0.021 0.000 1.274 225 K CB -1.680 30.808 32.500 -0.020 0.000 1.831 225 K HN 2.521 nan 8.250 nan 0.000 0.384 226 A N 2.236 125.010 122.820 -0.076 0.000 2.301 226 A HA 0.782 5.102 4.320 0.000 0.000 0.298 226 A C 0.865 178.231 177.584 -0.363 0.000 1.185 226 A CA 0.318 52.249 52.037 -0.175 0.000 0.830 226 A CB 0.514 19.431 19.000 -0.139 0.000 1.112 226 A HN 2.159 nan 8.150 nan 0.000 0.508 227 S N 2.302 117.788 115.700 -0.357 0.000 2.672 227 S HA 0.720 5.191 4.470 0.000 0.000 0.276 227 S C -0.273 173.963 174.600 -0.606 0.000 1.207 227 S CA -0.666 57.318 58.200 -0.361 0.000 1.002 227 S CB 0.683 63.792 63.200 -0.152 0.000 0.998 227 S HN 0.740 nan 8.310 nan 0.000 0.542 228 H N -0.469 118.601 119.070 0.000 0.000 2.834 228 H HA 0.719 5.275 4.556 0.000 0.000 0.369 228 H C -0.166 175.161 175.328 -0.001 0.000 1.174 228 H CA -0.790 55.258 56.048 -0.001 0.000 1.165 228 H CB 1.789 31.550 29.762 -0.001 0.000 1.820 228 H HN 0.907 nan 8.280 nan 0.000 0.558 229 A N 0.560 123.450 122.820 0.115 0.000 2.282 229 A HA 0.545 4.866 4.320 0.000 0.000 0.319 229 A C 0.747 178.366 177.584 0.057 0.000 1.121 229 A CA 0.341 52.415 52.037 0.062 0.000 0.836 229 A CB 1.031 20.055 19.000 0.040 0.000 1.146 229 A HN 0.829 nan 8.150 nan 0.000 0.494 230 S N 0.029 115.750 115.700 0.035 0.000 4.736 230 S HA 0.192 4.662 4.470 0.000 0.000 0.170 230 S C 1.038 175.648 174.600 0.016 0.000 1.074 230 S CA 0.682 58.899 58.200 0.029 0.000 1.250 230 S CB -0.649 62.564 63.200 0.022 0.000 1.772 230 S HN 1.446 nan 8.310 nan 0.000 0.633 231 L N 1.274 122.504 121.223 0.012 0.000 5.385 231 L HA -0.274 4.066 4.340 0.000 0.000 0.450 231 L C 1.172 178.045 176.870 0.005 0.000 0.995 231 L CA 1.331 56.175 54.840 0.007 0.000 1.055 231 L CB -1.756 40.306 42.059 0.004 0.000 1.558 231 L HN 1.361 nan 8.230 nan 0.000 0.723 232 G N -0.303 108.500 108.800 0.006 0.000 2.366 232 G HA2 -0.183 3.778 3.960 0.000 0.000 0.299 232 G HA3 -0.183 3.778 3.960 0.000 0.000 0.299 232 G C -0.084 174.817 174.900 0.002 0.000 1.020 232 G CA 0.683 45.786 45.100 0.004 0.000 1.026 232 G HN 0.584 nan 8.290 nan 0.000 0.512 233 V N -2.533 117.381 119.914 0.000 0.000 3.076 233 V HA 1.068 5.188 4.120 0.000 0.000 0.311 233 V C 0.377 176.469 176.094 -0.004 0.000 1.461 233 V CA 0.626 62.925 62.300 -0.002 0.000 1.029 233 V CB 1.260 33.081 31.823 -0.002 0.000 1.061 233 V HN 2.132 nan 8.190 nan 0.000 0.474 234 Q N -0.986 118.810 119.800 -0.006 0.000 1.891 234 Q HA 0.409 4.749 4.340 0.000 0.000 0.259 234 Q C -0.707 175.289 176.000 -0.007 0.000 0.606 234 Q CA 1.019 56.818 55.803 -0.006 0.000 0.382 234 Q CB -1.733 27.002 28.738 -0.005 0.000 0.444 234 Q HN 2.125 nan 8.270 nan 0.000 0.319 235 V N -3.157 116.752 119.914 -0.008 0.000 3.742 235 V HA 0.640 4.760 4.120 0.000 0.000 0.178 235 V C 0.873 176.960 176.094 -0.012 0.000 1.450 235 V CA 1.211 63.504 62.300 -0.011 0.000 1.165 235 V CB 0.322 32.137 31.823 -0.013 0.000 1.156 235 V HN 1.806 nan 8.190 nan 0.000 0.565 236 T N -0.612 113.935 114.554 -0.011 0.000 2.905 236 T HA 0.737 5.088 4.350 0.000 0.000 0.283 236 T C -0.031 174.662 174.700 -0.010 0.000 1.031 236 T CA 0.244 62.337 62.100 -0.012 0.000 1.002 236 T CB 0.997 69.858 68.868 -0.012 0.000 1.200 236 T HN 1.075 nan 8.240 nan 0.000 0.560 237 N N -0.091 118.603 118.700 -0.011 0.000 2.515 237 N HA 0.513 5.253 4.740 0.000 0.000 0.279 237 N C -0.074 175.431 175.510 -0.008 0.000 1.164 237 N CA -0.113 52.931 53.050 -0.010 0.000 0.982 237 N CB -0.034 38.446 38.487 -0.011 0.000 1.170 237 N HN 1.054 nan 8.380 nan 0.000 0.474 238 D N -0.986 119.410 120.400 -0.007 0.000 7.113 238 D HA 0.022 4.662 4.640 0.000 0.000 0.262 238 D C 0.092 176.390 176.300 -0.005 0.000 1.896 238 D CA 1.760 55.757 54.000 -0.005 0.000 1.782 238 D CB -0.756 40.041 40.800 -0.005 0.000 0.821 238 D HN 1.154 nan 8.370 nan 0.000 0.507 244 A N -0.280 122.535 122.820 -0.008 0.000 2.287 244 A HA 0.859 5.179 4.320 0.000 0.000 0.317 244 A C 0.087 177.667 177.584 -0.007 0.000 1.220 244 A CA 0.631 52.663 52.037 -0.009 0.000 0.835 244 A CB 0.515 19.509 19.000 -0.010 0.000 1.180 244 A HN 1.740 nan 8.150 nan 0.000 0.500 245 K N 3.192 123.588 120.400 -0.007 0.000 2.183 245 K HA 0.619 4.940 4.320 0.000 0.000 0.274 245 K C -0.321 176.275 176.600 -0.006 0.000 1.009 245 K CA -0.631 55.652 56.287 -0.006 0.000 0.888 245 K CB 0.512 33.008 32.500 -0.005 0.000 1.078 245 K HN 0.635 nan 8.250 nan 0.000 0.459 246 I N 4.274 124.841 120.570 -0.005 0.000 2.436 246 I HA 0.030 4.200 4.170 0.000 0.000 0.289 246 I C 1.624 177.739 176.117 -0.004 0.000 1.083 246 I CA -0.087 61.211 61.300 -0.004 0.000 1.372 246 I CB 0.351 38.349 38.000 -0.003 0.000 1.408 246 I HN 0.611 nan 8.210 nan 0.000 0.516 247 V N 2.595 122.506 119.914 -0.004 0.000 2.788 247 V HA 0.316 4.436 4.120 0.000 0.000 0.241 247 V C 0.756 176.848 176.094 -0.003 0.000 1.083 247 V CA 0.692 62.989 62.300 -0.004 0.000 1.103 247 V CB -0.487 31.333 31.823 -0.005 0.000 0.800 247 V HN 0.677 nan 8.190 nan 0.000 0.476 248 E N -0.192 120.006 120.200 -0.003 0.000 2.212 248 E HA 0.744 5.094 4.350 0.000 0.000 0.268 248 E C -0.974 175.625 176.600 -0.002 0.000 0.902 248 E CA -0.373 56.026 56.400 -0.002 0.000 0.779 248 E CB 2.010 31.708 29.700 -0.003 0.000 1.172 248 E HN 0.387 nan 8.360 nan 0.000 0.409 249 V N 2.928 122.842 119.914 -0.001 0.000 2.305 249 V HA 0.231 4.352 4.120 0.000 0.000 0.275 249 V C 0.062 176.156 176.094 0.000 0.000 1.020 249 V CA -0.884 61.416 62.300 -0.001 0.000 0.811 249 V CB 1.069 32.892 31.823 -0.000 0.000 1.031 249 V HN 0.748 nan 8.190 nan 0.000 0.439 250 V N 4.439 124.353 119.914 0.001 0.000 2.506 250 V HA 0.151 4.271 4.120 0.000 0.000 0.296 250 V C 1.223 177.318 176.094 0.002 0.000 1.004 250 V CA 0.404 62.705 62.300 0.001 0.000 1.150 250 V CB -0.185 31.640 31.823 0.002 0.000 0.911 250 V HN 0.915 nan 8.190 nan 0.000 0.476 251 A N 4.565 127.386 122.820 0.001 0.000 2.406 251 A HA 0.533 4.853 4.320 0.000 0.000 0.243 251 A C 1.695 179.280 177.584 0.002 0.000 1.082 251 A CA 0.264 52.301 52.037 0.001 0.000 0.786 251 A CB -0.291 18.710 19.000 0.001 0.000 1.029 251 A HN 2.264 nan 8.150 nan 0.000 0.495 252 G N 0.065 108.866 108.800 0.002 0.000 2.244 252 G HA2 0.029 3.990 3.960 0.000 0.000 0.274 252 G HA3 0.029 3.990 3.960 0.000 0.000 0.274 252 G C 0.740 175.641 174.900 0.003 0.000 1.002 252 G CA 1.257 46.358 45.100 0.002 0.000 0.740 252 G HN 1.920 nan 8.290 nan 0.000 0.516 253 G N -2.647 106.154 108.800 0.003 0.000 2.511 253 G HA2 0.770 4.730 3.960 0.000 0.000 0.318 253 G HA3 0.770 4.730 3.960 0.000 0.000 0.318 253 G C 1.010 175.913 174.900 0.004 0.000 1.210 253 G CA 0.638 45.741 45.100 0.004 0.000 0.969 253 G HN 1.139 nan 8.290 nan 0.000 0.484 254 A N 0.686 123.509 122.820 0.005 0.000 1.896 254 A HA -0.057 4.263 4.320 0.000 0.000 0.220 254 A C 2.665 180.251 177.584 0.003 0.000 1.206 254 A CA 3.250 55.289 52.037 0.004 0.000 0.647 254 A CB -0.889 18.114 19.000 0.006 0.000 0.828 254 A HN 1.565 nan 8.150 nan 0.000 0.455 255 A N -1.108 121.714 122.820 0.003 0.000 2.066 255 A HA 0.349 4.669 4.320 0.000 0.000 0.218 255 A C 2.370 179.955 177.584 0.001 0.000 1.157 255 A CA 1.674 53.712 52.037 0.002 0.000 0.670 255 A CB -0.779 18.221 19.000 0.001 0.000 0.804 255 A HN 1.032 nan 8.150 nan 0.000 0.453 256 A N 0.757 123.578 122.820 0.002 0.000 1.825 256 A HA -0.200 4.120 4.320 0.000 0.000 0.214 256 A C 1.780 179.365 177.584 0.001 0.000 1.206 256 A CA 1.679 53.716 52.037 0.001 0.000 0.609 256 A CB -1.062 17.939 19.000 0.001 0.000 0.851 256 A HN 0.599 nan 8.150 nan 0.000 0.445 257 N N -0.164 118.537 118.700 0.002 0.000 2.200 257 N HA -0.235 4.505 4.740 0.000 0.000 0.199 257 N C 1.230 176.741 175.510 0.001 0.000 0.987 257 N CA 1.446 54.496 53.050 0.002 0.000 0.908 257 N CB -0.272 38.216 38.487 0.002 0.000 1.035 257 N HN 0.632 nan 8.380 nan 0.000 0.481 258 A N -0.672 122.149 122.820 0.001 0.000 3.293 258 A HA 0.544 4.864 4.320 0.000 0.000 0.163 258 A C 1.753 179.337 177.584 0.001 0.000 2.052 258 A CA 0.460 52.497 52.037 0.001 0.000 1.062 258 A CB -0.794 18.207 19.000 0.001 0.000 1.908 258 A HN 0.275 nan 8.150 nan 0.000 0.790 259 G N -1.631 107.169 108.800 0.001 0.000 2.651 259 G HA2 0.417 4.377 3.960 0.000 0.000 0.207 259 G HA3 0.417 4.377 3.960 0.000 0.000 0.207 259 G C 0.869 175.769 174.900 0.000 0.000 1.131 259 G CA 0.785 45.885 45.100 0.000 0.000 0.816 259 G HN 1.546 nan 8.290 nan 0.000 0.534 260 V N 2.579 122.493 119.914 0.000 0.000 2.800 260 V HA 0.271 4.391 4.120 0.000 0.000 0.299 260 V C -1.533 174.560 176.094 -0.000 0.000 1.151 260 V CA -0.202 62.098 62.300 -0.000 0.000 1.297 260 V CB -0.418 31.405 31.823 -0.000 0.000 0.835 260 V HN 0.256 nan 8.190 nan 0.000 0.484 261 P HA 0.665 nan 4.420 nan 0.000 0.287 261 P C -0.405 176.894 177.300 -0.001 0.000 1.279 261 P CA -0.326 62.773 63.100 -0.001 0.000 0.867 261 P CB 1.101 32.800 31.700 -0.001 0.000 1.127 262 K N -0.098 120.301 120.400 -0.001 0.000 2.436 262 K HA 0.461 4.781 4.320 0.000 0.000 0.275 262 K C 1.167 177.766 176.600 -0.002 0.000 0.999 262 K CA 0.280 56.566 56.287 -0.002 0.000 0.980 262 K CB -1.264 31.235 32.500 -0.002 0.000 0.919 262 K HN 0.979 nan 8.250 nan 0.000 0.484 263 G N -0.947 107.852 108.800 -0.002 0.000 2.211 263 G HA2 -0.077 3.884 3.960 0.000 0.000 0.201 263 G HA3 -0.077 3.884 3.960 0.000 0.000 0.201 263 G C 0.300 175.198 174.900 -0.002 0.000 0.997 263 G CA 0.555 45.654 45.100 -0.002 0.000 0.652 263 G HN 2.070 nan 8.290 nan 0.000 0.500 264 V N -0.520 119.392 119.914 -0.002 0.000 2.472 264 V HA 0.834 4.954 4.120 0.000 0.000 0.290 264 V C 0.460 176.552 176.094 -0.003 0.000 1.037 264 V CA -0.981 61.317 62.300 -0.002 0.000 0.908 264 V CB 1.988 33.810 31.823 -0.002 0.000 0.985 264 V HN 0.511 nan 8.190 nan 0.000 0.454 265 V N 6.321 126.233 119.914 -0.003 0.000 2.258 265 V HA 0.182 4.302 4.120 0.000 0.000 0.258 265 V C 0.469 176.561 176.094 -0.004 0.000 1.121 265 V CA -0.385 61.912 62.300 -0.004 0.000 0.942 265 V CB 0.651 32.471 31.823 -0.004 0.000 1.170 265 V HN 0.811 nan 8.190 nan 0.000 0.487 266 V N 5.029 124.940 119.914 -0.004 0.000 2.644 266 V HA 0.025 4.145 4.120 0.000 0.000 0.305 266 V C 1.414 177.505 176.094 -0.004 0.000 1.053 266 V CA 1.461 63.759 62.300 -0.004 0.000 1.186 266 V CB 0.441 32.262 31.823 -0.004 0.000 0.895 266 V HN 1.017 nan 8.190 nan 0.000 0.490 267 T N 0.289 114.841 114.554 -0.003 0.000 2.992 267 T HA 0.344 4.695 4.350 0.000 0.000 0.255 267 T C 0.475 175.174 174.700 -0.002 0.000 0.938 267 T CA 0.458 62.556 62.100 -0.003 0.000 0.895 267 T CB 0.233 69.100 68.868 -0.002 0.000 1.221 267 T HN 0.890 nan 8.240 nan 0.000 0.512 268 K N 1.625 122.024 120.400 -0.002 0.000 2.376 268 K HA 0.806 5.127 4.320 0.000 0.000 0.257 268 K C -0.540 176.060 176.600 -0.001 0.000 0.939 268 K CA -0.786 55.501 56.287 -0.001 0.000 0.809 268 K CB 1.492 33.992 32.500 -0.000 0.000 1.121 268 K HN 0.424 nan 8.250 nan 0.000 0.425 269 V N 0.968 120.881 119.914 -0.001 0.000 2.547 269 V HA 0.373 4.493 4.120 0.000 0.000 0.299 269 V C 0.710 176.804 176.094 0.001 0.000 1.040 269 V CA -0.841 61.459 62.300 -0.000 0.000 0.913 269 V CB 1.059 32.881 31.823 -0.001 0.000 0.992 269 V HN 0.994 nan 8.190 nan 0.000 0.449 270 D N 3.070 123.471 120.400 0.001 0.000 2.210 270 D HA -0.396 4.244 4.640 0.000 0.000 0.613 270 D C 1.807 178.109 176.300 0.002 0.000 0.583 270 D CA 3.019 57.020 54.000 0.002 0.000 1.621 270 D CB -0.746 40.056 40.800 0.003 0.000 0.176 270 D HN 0.912 nan 8.370 nan 0.000 0.189 271 D N -0.194 120.208 120.400 0.003 0.000 2.103 271 D HA 0.205 4.845 4.640 0.000 0.000 0.199 271 D C 1.455 177.756 176.300 0.003 0.000 0.978 271 D CA 2.493 56.494 54.000 0.003 0.000 0.829 271 D CB -0.660 40.142 40.800 0.004 0.000 0.981 271 D HN 0.617 nan 8.370 nan 0.000 0.464 272 R N 0.835 121.336 120.500 0.002 0.000 2.459 272 R HA 0.590 4.930 4.340 0.000 0.000 0.281 272 R C -2.738 173.562 176.300 0.000 0.000 1.050 272 R CA -1.305 54.796 56.100 0.002 0.000 1.055 272 R CB -0.266 30.036 30.300 0.003 0.000 1.045 272 R HN 0.362 nan 8.270 nan 0.000 0.495 273 P HA 0.369 nan 4.420 nan 0.000 0.278 273 P C -0.666 176.632 177.300 -0.003 0.000 1.238 273 P CA -0.357 62.743 63.100 -0.001 0.000 0.794 273 P CB 0.729 32.429 31.700 0.000 0.000 0.955 274 I N 1.100 121.667 120.570 -0.004 0.000 2.412 274 I HA 0.172 4.342 4.170 0.000 0.000 0.279 274 I C 1.767 177.879 176.117 -0.008 0.000 1.063 274 I CA -0.366 60.930 61.300 -0.007 0.000 1.193 274 I CB 0.343 38.339 38.000 -0.007 0.000 1.370 274 I HN 0.372 nan 8.210 nan 0.000 0.479 275 N N 4.637 123.331 118.700 -0.009 0.000 2.364 275 N HA -0.084 4.656 4.740 0.000 0.000 0.183 275 N C 0.690 176.193 175.510 -0.011 0.000 1.022 275 N CA 1.409 54.453 53.050 -0.009 0.000 0.883 275 N CB 0.021 38.502 38.487 -0.010 0.000 0.965 275 N HN 0.728 nan 8.380 nan 0.000 0.438 276 S N -4.690 111.002 115.700 -0.013 0.000 2.636 276 S HA 0.687 5.157 4.470 0.000 0.000 0.266 276 S C 0.932 175.521 174.600 -0.018 0.000 1.147 276 S CA -0.046 58.144 58.200 -0.016 0.000 0.815 276 S CB 0.889 64.077 63.200 -0.021 0.000 1.119 276 S HN 0.739 nan 8.310 nan 0.000 0.470 277 A N 1.222 124.031 122.820 -0.019 0.000 1.835 277 A HA -0.074 4.246 4.320 0.000 0.000 0.215 277 A C 1.598 179.166 177.584 -0.025 0.000 1.199 277 A CA 2.236 54.261 52.037 -0.020 0.000 0.615 277 A CB -1.531 17.457 19.000 -0.020 0.000 0.838 277 A HN 0.864 nan 8.150 nan 0.000 0.444 278 D N 0.325 120.706 120.400 -0.032 0.000 2.172 278 D HA -0.164 4.476 4.640 0.000 0.000 0.196 278 D C 2.076 178.351 176.300 -0.041 0.000 0.999 278 D CA 1.650 55.625 54.000 -0.041 0.000 0.856 278 D CB -0.583 40.185 40.800 -0.052 0.000 0.934 278 D HN 0.473 nan 8.370 nan 0.000 0.453 279 A N 0.763 123.562 122.820 -0.034 0.000 1.902 279 A HA -0.129 4.191 4.320 0.000 0.000 0.217 279 A C 2.250 179.821 177.584 -0.023 0.000 1.181 279 A CA 0.872 52.891 52.037 -0.029 0.000 0.623 279 A CB -0.714 18.272 19.000 -0.023 0.000 0.818 279 A HN 0.277 nan 8.150 nan 0.000 0.443 280 L N -0.308 120.903 121.223 -0.020 0.000 2.072 280 L HA -0.114 4.226 4.340 0.000 0.000 0.205 280 L C 2.482 179.343 176.870 -0.016 0.000 1.079 280 L CA 1.358 56.190 54.840 -0.015 0.000 0.752 280 L CB -0.319 41.733 42.059 -0.012 0.000 0.906 280 L HN 0.280 nan 8.230 nan 0.000 0.436 281 V N 0.436 120.337 119.914 -0.022 0.000 2.255 281 V HA -0.321 3.800 4.120 0.000 0.000 0.247 281 V C 2.851 178.930 176.094 -0.026 0.000 1.051 281 V CA 1.857 64.142 62.300 -0.025 0.000 1.018 281 V CB -1.087 30.716 31.823 -0.034 0.000 0.641 281 V HN 0.576 nan 8.190 nan 0.000 0.445 282 A N -0.148 122.653 122.820 -0.031 0.000 1.948 282 A HA -0.184 4.136 4.320 0.000 0.000 0.220 282 A C 2.357 179.931 177.584 -0.017 0.000 1.177 282 A CA 2.408 54.426 52.037 -0.031 0.000 0.636 282 A CB -0.753 18.221 19.000 -0.045 0.000 0.815 282 A HN 0.624 nan 8.150 nan 0.000 0.449 283 A N -0.773 122.040 122.820 -0.012 0.000 1.970 283 A HA 0.189 4.509 4.320 0.000 0.000 0.216 283 A C 2.138 179.722 177.584 0.001 0.000 1.170 283 A CA 1.298 53.332 52.037 -0.005 0.000 0.645 283 A CB -0.773 18.224 19.000 -0.005 0.000 0.816 283 A HN 0.318 nan 8.150 nan 0.000 0.447 284 V N -0.490 119.424 119.914 0.001 0.000 2.232 284 V HA -0.336 3.785 4.120 0.000 0.000 0.241 284 V C 2.066 178.172 176.094 0.021 0.000 1.036 284 V CA 2.186 64.491 62.300 0.008 0.000 0.993 284 V CB -0.761 31.065 31.823 0.006 0.000 0.639 284 V HN 0.750 nan 8.190 nan 0.000 0.459 285 R N -0.949 119.571 120.500 0.033 0.000 1.195 285 R HA -0.273 4.067 4.340 0.000 0.000 0.014 285 R C 1.989 178.311 176.300 0.037 0.000 0.961 285 R CA 2.461 58.579 56.100 0.029 0.000 1.984 285 R CB -2.660 27.639 30.300 -0.003 0.000 0.125 285 R HN 0.681 nan 8.270 nan 0.000 0.732 286 S N 2.137 117.850 115.700 0.021 0.000 2.547 286 S HA 0.007 4.477 4.470 0.000 0.000 0.235 286 S C 0.441 175.054 174.600 0.022 0.000 0.980 286 S CA 1.054 59.266 58.200 0.021 0.000 0.941 286 S CB 0.130 63.336 63.200 0.011 0.000 0.763 286 S HN 0.274 nan 8.310 nan 0.000 0.532 287 K N 0.994 121.409 120.400 0.024 0.000 2.221 287 K HA 0.757 5.077 4.320 0.000 0.000 0.243 287 K C -0.353 176.259 176.600 0.020 0.000 0.968 287 K CA -0.246 56.053 56.287 0.019 0.000 0.846 287 K CB 1.616 34.125 32.500 0.014 0.000 1.141 287 K HN 0.180 nan 8.250 nan 0.000 0.434 288 A N 2.775 125.601 122.820 0.011 0.000 2.407 288 A HA 0.351 4.671 4.320 0.000 0.000 0.248 288 A C -2.149 175.438 177.584 0.004 0.000 1.082 288 A CA -1.043 50.996 52.037 0.003 0.000 0.785 288 A CB -0.502 18.497 19.000 -0.002 0.000 1.020 288 A HN 0.493 nan 8.150 nan 0.000 0.489 289 P HA 0.300 nan 4.420 nan 0.000 0.271 289 P C 0.848 178.147 177.300 -0.002 0.000 1.216 289 P CA 1.261 64.360 63.100 -0.000 0.000 0.771 289 P CB 1.126 32.821 31.700 -0.008 0.000 0.864 290 G N 1.811 110.611 108.800 0.001 0.000 2.313 290 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 290 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 290 G C 0.388 175.288 174.900 0.001 0.000 1.023 290 G CA 0.043 45.143 45.100 -0.001 0.000 0.626 290 G HN 0.843 nan 8.290 nan 0.000 0.503 291 A N 1.237 124.058 122.820 0.002 0.000 2.540 291 A HA 0.543 4.863 4.320 0.000 0.000 0.239 291 A C 0.884 178.470 177.584 0.003 0.000 1.061 291 A CA 1.575 53.614 52.037 0.003 0.000 0.758 291 A CB 0.030 19.032 19.000 0.004 0.000 0.991 291 A HN 0.942 nan 8.150 nan 0.000 0.502 292 T N 1.216 115.772 114.554 0.003 0.000 2.899 292 T HA 0.468 4.818 4.350 0.000 0.000 0.295 292 T C -0.111 174.591 174.700 0.003 0.000 1.033 292 T CA -0.103 61.998 62.100 0.003 0.000 1.084 292 T CB 1.122 69.992 68.868 0.002 0.000 0.979 292 T HN 0.986 nan 8.240 nan 0.000 0.532 293 V N 0.592 120.508 119.914 0.003 0.000 3.120 293 V HA 0.717 4.837 4.120 0.000 0.000 0.303 293 V C -1.435 174.660 176.094 0.002 0.000 1.238 293 V CA -0.972 61.330 62.300 0.003 0.000 1.008 293 V CB 2.134 33.959 31.823 0.004 0.000 1.064 293 V HN 1.104 nan 8.190 nan 0.000 0.434 294 A N 5.885 128.706 122.820 0.002 0.000 2.260 294 A HA 0.796 5.116 4.320 0.000 0.000 0.312 294 A C -0.882 176.702 177.584 0.001 0.000 1.321 294 A CA -0.289 51.749 52.037 0.001 0.000 0.928 294 A CB 0.370 19.371 19.000 0.001 0.000 1.158 294 A HN 0.842 nan 8.150 nan 0.000 0.542 295 L N 2.204 123.428 121.223 0.001 0.000 2.331 295 L HA 0.518 4.858 4.340 0.000 0.000 0.275 295 L C 0.610 177.480 176.870 -0.000 0.000 1.022 295 L CA -0.158 54.682 54.840 -0.000 0.000 0.812 295 L CB 2.245 44.304 42.059 -0.000 0.000 1.257 295 L HN 0.756 nan 8.230 nan 0.000 0.435 307 V N 0.800 120.714 119.914 0.000 0.000 2.454 307 V HA 0.875 4.995 4.120 0.000 0.000 0.267 307 V C -0.751 175.343 176.094 0.001 0.000 0.993 307 V CA -0.105 62.195 62.300 0.001 0.000 0.836 307 V CB -0.200 31.624 31.823 0.001 0.000 1.055 307 V HN 1.582 nan 8.190 nan 0.000 0.452 308 Q N 2.186 121.986 119.800 0.001 0.000 3.603 308 Q HA 0.248 4.588 4.340 0.000 0.000 0.124 308 Q C -2.203 173.798 176.000 0.001 0.000 0.957 308 Q CA -0.218 55.585 55.803 0.001 0.000 1.302 308 Q CB 0.214 28.953 28.738 0.001 0.000 1.323 308 Q HN 1.568 nan 8.270 nan 0.000 0.602 309 V N 3.141 123.056 119.914 0.002 0.000 2.513 309 V HA 0.818 4.938 4.120 0.000 0.000 0.299 309 V C -0.352 175.743 176.094 0.003 0.000 1.035 309 V CA 0.430 62.731 62.300 0.002 0.000 0.889 309 V CB 2.042 33.866 31.823 0.002 0.000 0.988 309 V HN 0.868 nan 8.190 nan 0.000 0.440 310 T N 8.387 122.943 114.554 0.003 0.000 2.814 310 T HA 0.402 4.752 4.350 0.000 0.000 0.297 310 T C 0.047 174.749 174.700 0.004 0.000 0.956 310 T CA 0.060 62.162 62.100 0.003 0.000 1.123 310 T CB 0.199 69.069 68.868 0.002 0.000 0.902 310 T HN 0.601 nan 8.240 nan 0.000 0.528 311 L N 2.842 124.068 121.223 0.005 0.000 2.371 311 L HA 0.508 4.848 4.340 0.000 0.000 0.272 311 L C 1.343 178.217 176.870 0.008 0.000 1.124 311 L CA -0.523 54.321 54.840 0.007 0.000 0.816 311 L CB 0.527 42.591 42.059 0.010 0.000 1.129 311 L HN 0.742 nan 8.230 nan 0.000 0.448 312 G N 1.889 110.695 108.800 0.010 0.000 2.574 312 G HA2 0.371 4.331 3.960 0.000 0.000 0.248 312 G HA3 0.371 4.331 3.960 0.000 0.000 0.248 312 G C -0.897 174.011 174.900 0.013 0.000 1.422 312 G CA -0.360 44.745 45.100 0.009 0.000 1.051 312 G HN 0.594 nan 8.290 nan 0.000 0.560 313 K N -1.782 118.626 120.400 0.014 0.000 2.331 313 K HA 0.592 4.913 4.320 0.000 0.000 0.238 313 K C 0.386 177.003 176.600 0.029 0.000 1.058 313 K CA 0.127 56.423 56.287 0.015 0.000 0.871 313 K CB 1.656 34.157 32.500 0.001 0.000 1.292 313 K HN 1.403 nan 8.250 nan 0.000 0.470 314 A N 0.000 122.845 122.820 0.041 0.000 2.254 314 A HA 0.000 4.320 4.320 0.000 0.000 0.244 314 A CA 0.000 52.077 52.037 0.066 0.000 0.836 314 A CB 0.000 19.026 19.000 0.044 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486