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 3znb_1_B DATA FIRST_RESID 20 DATA SEQUENCE KSVKISDDIS ITQLSDKVYT YVSLAEIEXX GMVPSNGMIV INNHQAALLD DATA SEQUENCE TPINDAQTET LVNWVADSLH AKVTTFIPNH WHGDCIGGLG YLQKKGVQSY DATA SEQUENCE ANQMTIDLAK EKGLPVPEHG FTDSLTVSLD GMPLQCYYLG GGHATDNIVV DATA SEQUENCE WLPTENILFG GCMLKDNQAT SIGNISDADV TAWPKTLDKV KAKFPSARYV DATA SEQUENCE VPGHGDYGGT ELIEHTKQIV NQYIESTSK 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.622 176.600 0.037 0.000 0.988 20 K CA 0.000 56.307 56.287 0.033 0.000 0.838 20 K CB 0.000 nan 32.500 nan 0.000 1.064 21 S N 0.946 116.658 115.700 0.021 0.000 2.549 21 S HA 0.479 4.949 4.470 0.000 0.000 0.286 21 S C -0.008 174.593 174.600 0.002 0.000 1.314 21 S CA 0.102 58.307 58.200 0.010 0.000 1.062 21 S CB 0.292 63.489 63.200 -0.005 0.000 0.865 21 S HN 1.019 nan 8.310 nan 0.000 0.498 22 V N 4.875 124.776 119.914 -0.023 0.000 2.357 22 V HA 0.488 4.608 4.120 0.000 0.000 0.281 22 V C 0.434 176.451 176.094 -0.128 0.000 1.015 22 V CA -0.849 61.426 62.300 -0.043 0.000 0.827 22 V CB 0.909 32.737 31.823 0.008 0.000 1.018 22 V HN 1.021 nan 8.190 nan 0.000 0.432 23 K N 4.750 125.094 120.400 -0.093 0.000 2.419 23 K HA 0.308 4.628 4.320 0.000 0.000 0.282 23 K C 0.524 177.019 176.600 -0.174 0.000 1.056 23 K CA 0.679 56.894 56.287 -0.120 0.000 1.035 23 K CB -0.109 nan 32.500 nan 0.000 0.921 23 K HN 0.962 nan 8.250 nan 0.000 0.472 24 I N -1.446 118.945 120.570 -0.299 0.000 4.082 24 I HA 0.360 4.531 4.170 0.000 0.000 0.337 24 I C 0.359 176.351 176.117 -0.207 0.000 1.352 24 I CA 0.002 61.067 61.300 -0.392 0.000 1.097 24 I CB 0.563 37.944 38.000 -1.032 0.000 1.048 24 I HN 0.492 nan 8.210 nan 0.000 0.393 25 S N -0.228 115.384 115.700 -0.148 0.000 2.645 25 S HA 0.160 4.630 4.470 0.000 0.000 0.268 25 S C -0.299 174.258 174.600 -0.071 0.000 1.110 25 S CA -0.469 57.677 58.200 -0.090 0.000 0.823 25 S CB 0.917 64.058 63.200 -0.098 0.000 1.091 25 S HN 0.267 nan 8.310 nan 0.000 0.466 26 D N 0.760 121.131 120.400 -0.048 0.000 2.218 26 D HA -0.048 4.592 4.640 0.000 0.000 0.204 26 D C 0.385 176.664 176.300 -0.036 0.000 0.976 26 D CA 1.541 55.520 54.000 -0.036 0.000 0.853 26 D CB 0.065 40.850 40.800 -0.026 0.000 0.939 26 D HN 0.571 nan 8.370 nan 0.000 0.481 27 D N -0.676 119.699 120.400 -0.041 0.000 2.422 27 D HA 0.170 4.810 4.640 0.000 0.000 0.218 27 D C 0.268 176.551 176.300 -0.029 0.000 1.047 27 D CA 0.129 54.112 54.000 -0.028 0.000 0.885 27 D CB 1.077 41.865 40.800 -0.020 0.000 1.035 27 D HN 0.085 nan 8.370 nan 0.000 0.502 28 I N 0.824 121.356 120.570 -0.064 0.000 2.377 28 I HA 0.320 4.490 4.170 0.000 0.000 0.293 28 I C -0.234 175.797 176.117 -0.142 0.000 0.987 28 I CA -0.619 60.634 61.300 -0.078 0.000 1.185 28 I CB 1.817 39.733 38.000 -0.140 0.000 1.341 28 I HN -0.145 nan 8.210 nan 0.000 0.455 29 S N 6.993 122.627 115.700 -0.110 0.000 2.548 29 S HA 0.778 5.248 4.470 0.000 0.000 0.286 29 S C -0.894 173.615 174.600 -0.152 0.000 1.098 29 S CA -0.781 57.327 58.200 -0.154 0.000 0.930 29 S CB 1.873 65.027 63.200 -0.078 0.000 1.070 29 S HN 0.389 nan 8.310 nan 0.000 0.480 30 I N 1.610 122.040 120.570 -0.233 0.000 2.740 30 I HA 0.562 4.732 4.170 0.000 0.000 0.303 30 I C -0.490 175.627 176.117 -0.000 0.000 1.044 30 I CA -0.563 60.647 61.300 -0.151 0.000 1.064 30 I CB 1.809 39.553 38.000 -0.427 0.000 1.249 30 I HN 0.722 nan 8.210 nan 0.000 0.433 31 T N 3.616 118.227 114.554 0.096 0.000 2.937 31 T HA 0.239 4.589 4.350 0.000 0.000 0.297 31 T C -0.406 174.344 174.700 0.083 0.000 0.991 31 T CA -0.478 61.680 62.100 0.098 0.000 0.990 31 T CB 1.874 70.779 68.868 0.062 0.000 0.991 31 T HN 0.579 nan 8.240 nan 0.000 0.440 32 Q N 3.230 123.048 119.800 0.030 0.000 2.313 32 Q HA 0.357 4.698 4.340 0.000 0.000 0.266 32 Q C 0.187 175.994 176.000 -0.321 0.000 0.989 32 Q CA -0.130 55.461 55.803 -0.353 0.000 0.890 32 Q CB 0.448 28.955 28.738 -0.385 0.000 1.200 32 Q HN 0.680 nan 8.270 nan 0.000 0.396 33 L N 1.951 122.929 121.223 -0.409 0.000 2.672 33 L HA 0.273 4.613 4.340 0.000 0.000 0.236 33 L C 0.344 177.136 176.870 -0.131 0.000 1.092 33 L CA 0.050 54.696 54.840 -0.323 0.000 0.887 33 L CB 0.399 42.170 42.059 -0.480 0.000 1.168 33 L HN 0.761 nan 8.230 nan 0.000 0.502 34 S N -3.178 112.376 115.700 -0.244 0.000 2.703 34 S HA 0.232 4.702 4.470 0.000 0.000 0.273 34 S C -0.212 174.249 174.600 -0.232 0.000 1.178 34 S CA -0.753 57.350 58.200 -0.161 0.000 0.838 34 S CB 1.270 64.405 63.200 -0.109 0.000 1.178 34 S HN -0.062 nan 8.310 nan 0.000 0.494 35 D N 0.450 120.770 120.400 -0.134 0.000 2.224 35 D HA 0.050 4.690 4.640 0.000 0.000 0.205 35 D C 1.199 177.459 176.300 -0.068 0.000 0.965 35 D CA 0.991 54.933 54.000 -0.097 0.000 0.852 35 D CB 0.049 40.821 40.800 -0.047 0.000 0.947 35 D HN 0.469 nan 8.370 nan 0.000 0.494 36 K N -0.002 120.350 120.400 -0.079 0.000 2.352 36 K HA 0.129 4.449 4.320 0.000 0.000 0.194 36 K C 0.206 176.803 176.600 -0.004 0.000 1.038 36 K CA 0.122 56.394 56.287 -0.025 0.000 1.023 36 K CB 1.598 34.071 32.500 -0.044 0.000 0.840 36 K HN -0.106 nan 8.250 nan 0.000 0.519 37 V N 1.118 120.956 119.914 -0.127 0.000 2.680 37 V HA 0.376 4.496 4.120 0.000 0.000 0.309 37 V C -1.161 174.760 176.094 -0.288 0.000 1.052 37 V CA -0.944 61.293 62.300 -0.105 0.000 0.908 37 V CB 1.246 32.993 31.823 -0.126 0.000 1.001 37 V HN -0.002 nan 8.190 nan 0.000 0.431 38 Y N 0.766 121.029 120.300 -0.061 0.000 2.553 38 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 38 Y C 0.209 176.047 175.900 -0.103 0.000 1.019 38 Y CA -0.693 57.378 58.100 -0.047 0.000 1.032 38 Y CB 2.470 40.971 38.460 0.070 0.000 1.284 38 Y HN 0.576 nan 8.280 nan 0.000 0.466 39 T N 2.554 117.120 114.554 0.020 0.000 2.841 39 T HA 0.580 4.930 4.350 0.000 0.000 0.285 39 T C -1.357 173.321 174.700 -0.037 0.000 0.991 39 T CA -0.500 61.523 62.100 -0.129 0.000 0.966 39 T CB 0.123 68.816 68.868 -0.290 0.000 0.962 39 T HN 0.503 nan 8.240 nan 0.000 0.438 40 Y N 2.568 122.818 120.300 -0.083 0.000 2.568 40 Y HA 0.863 5.413 4.550 0.000 0.000 0.327 40 Y C -1.243 174.625 175.900 -0.053 0.000 1.163 40 Y CA -1.428 56.623 58.100 -0.082 0.000 1.219 40 Y CB 1.040 39.439 38.460 -0.102 0.000 1.308 40 Y HN 0.312 nan 8.280 nan 0.000 0.503 41 V N 2.669 122.616 119.914 0.056 0.000 2.447 41 V HA 0.430 4.550 4.120 0.000 0.000 0.292 41 V C -0.713 175.469 176.094 0.146 0.000 1.021 41 V CA -0.560 61.752 62.300 0.020 0.000 0.850 41 V CB 1.180 33.006 31.823 0.006 0.000 1.005 41 V HN 0.975 nan 8.190 nan 0.000 0.426 42 S N 5.956 121.777 115.700 0.202 0.000 2.475 42 S HA 0.862 5.332 4.470 0.000 0.000 0.298 42 S C -0.983 173.676 174.600 0.098 0.000 1.119 42 S CA -0.651 57.646 58.200 0.162 0.000 1.085 42 S CB 1.693 65.018 63.200 0.209 0.000 1.028 42 S HN 0.368 nan 8.310 nan 0.000 0.489 43 L N 2.289 123.544 121.223 0.054 0.000 2.331 43 L HA 0.871 5.211 4.340 0.000 0.000 0.275 43 L C 0.095 176.981 176.870 0.028 0.000 1.022 43 L CA -0.218 54.644 54.840 0.038 0.000 0.812 43 L CB 1.677 43.746 42.059 0.018 0.000 1.257 43 L HN 1.063 nan 8.230 nan 0.000 0.435 44 A N 1.695 124.529 122.820 0.024 0.000 2.459 44 A HA 0.573 4.893 4.320 0.000 0.000 0.296 44 A C -0.986 176.600 177.584 0.004 0.000 1.039 44 A CA -0.583 51.463 52.037 0.015 0.000 0.698 44 A CB 1.380 20.395 19.000 0.025 0.000 1.261 44 A HN 0.514 nan 8.150 nan 0.000 0.405 45 E N 1.765 121.965 120.200 0.000 0.000 2.338 45 E HA 0.540 4.890 4.350 0.000 0.000 0.272 45 E C -0.199 176.399 176.600 -0.004 0.000 1.029 45 E CA 0.441 56.839 56.400 -0.004 0.000 0.872 45 E CB 0.545 30.242 29.700 -0.004 0.000 1.015 45 E HN 0.719 nan 8.360 nan 0.000 0.417 46 I N 0.810 121.375 120.570 -0.008 0.000 1.478 46 I HA 0.318 4.488 4.170 0.000 0.000 0.341 46 I C 0.445 176.555 176.117 -0.011 0.000 0.416 46 I CA -0.817 60.478 61.300 -0.009 0.000 3.280 46 I CB -0.142 37.851 38.000 -0.012 0.000 1.576 46 I HN 0.250 nan 8.210 nan 0.000 0.544 51 M N 3.832 123.421 119.600 -0.018 0.000 3.074 51 M HA 0.451 4.932 4.480 0.000 0.000 0.252 51 M C -0.066 176.225 176.300 -0.015 0.000 1.181 51 M CA -0.718 54.575 55.300 -0.012 0.000 0.771 51 M CB 0.545 33.140 32.600 -0.009 0.000 1.375 51 M HN 0.416 nan 8.290 nan 0.000 0.512 52 V N 4.019 123.915 119.914 -0.029 0.000 2.788 52 V HA 0.293 4.413 4.120 0.000 0.000 0.307 52 V C -2.111 173.982 176.094 -0.003 0.000 1.069 52 V CA -0.641 61.630 62.300 -0.048 0.000 1.173 52 V CB 0.697 32.450 31.823 -0.117 0.000 0.925 52 V HN 0.551 nan 8.190 nan 0.000 0.492 53 P HA 0.470 nan 4.420 nan 0.000 0.298 53 P C -1.558 175.891 177.300 0.248 0.000 1.314 53 P CA -0.520 62.636 63.100 0.094 0.000 0.854 53 P CB 1.597 33.339 31.700 0.069 0.000 1.019 54 S N 2.258 118.084 115.700 0.209 0.000 2.513 54 S HA 0.550 5.020 4.470 0.000 0.000 0.299 54 S C -0.405 174.176 174.600 -0.031 0.000 1.087 54 S CA -0.680 57.635 58.200 0.191 0.000 1.012 54 S CB 0.841 64.162 63.200 0.202 0.000 1.044 54 S HN 0.343 nan 8.310 nan 0.000 0.485 55 N N 0.725 119.328 118.700 -0.162 0.000 2.472 55 N HA 0.835 5.576 4.740 0.000 0.000 0.289 55 N C 0.098 175.329 175.510 -0.464 0.000 1.156 55 N CA -0.480 52.355 53.050 -0.358 0.000 0.940 55 N CB 1.563 39.948 38.487 -0.169 0.000 1.200 55 N HN 0.839 nan 8.380 nan 0.000 0.511 56 G N -0.719 107.470 108.800 -1.017 0.000 2.608 56 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 56 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 56 G C -1.227 173.193 174.900 -0.800 0.000 1.425 56 G CA -0.521 44.119 45.100 -0.767 0.000 0.787 56 G HN 0.243 nan 8.290 nan 0.000 0.484 57 M N -0.420 118.913 119.600 -0.445 0.000 2.821 57 M HA 0.663 5.143 4.480 0.000 0.000 0.304 57 M C -0.770 175.603 176.300 0.122 0.000 1.233 57 M CA -0.861 54.294 55.300 -0.242 0.000 0.851 57 M CB 1.559 33.941 32.600 -0.364 0.000 1.723 57 M HN 0.377 nan 8.290 nan 0.000 0.493 58 I N 1.174 121.823 120.570 0.132 0.000 2.560 58 I HA 0.334 4.504 4.170 0.000 0.000 0.283 58 I C -1.212 174.995 176.117 0.149 0.000 1.115 58 I CA -0.571 60.827 61.300 0.164 0.000 1.066 58 I CB 2.025 40.135 38.000 0.184 0.000 1.221 58 I HN 0.230 nan 8.210 nan 0.000 0.450 59 V N 6.647 126.617 119.914 0.095 0.000 2.370 59 V HA 0.499 4.620 4.120 0.000 0.000 0.283 59 V C 0.178 176.309 176.094 0.061 0.000 1.023 59 V CA -0.472 61.868 62.300 0.066 0.000 0.857 59 V CB 1.754 33.588 31.823 0.018 0.000 0.985 59 V HN 0.417 nan 8.190 nan 0.000 0.443 60 I N 4.096 124.706 120.570 0.067 0.000 2.562 60 I HA 0.601 4.771 4.170 0.000 0.000 0.301 60 I C -0.389 175.727 176.117 -0.002 0.000 1.003 60 I CA -0.501 60.819 61.300 0.033 0.000 1.127 60 I CB 1.992 40.019 38.000 0.043 0.000 1.304 60 I HN 0.764 nan 8.210 nan 0.000 0.446 61 N N 3.788 122.474 118.700 -0.023 0.000 2.827 61 N HA 0.188 4.928 4.740 0.000 0.000 0.248 61 N C -0.851 174.637 175.510 -0.036 0.000 1.074 61 N CA -0.296 52.730 53.050 -0.040 0.000 1.042 61 N CB 0.824 39.295 38.487 -0.027 0.000 1.684 61 N HN 0.520 nan 8.380 nan 0.000 0.542 62 N N 3.296 121.958 118.700 -0.064 0.000 2.721 62 N HA -0.218 4.522 4.740 0.000 0.000 0.249 62 N C -0.903 174.664 175.510 0.094 0.000 1.072 62 N CA 1.488 54.540 53.050 0.004 0.000 0.710 62 N CB -1.573 36.939 38.487 0.042 0.000 0.993 62 N HN 0.780 nan 8.380 nan 0.000 0.547 63 H N -2.772 116.305 119.070 0.012 0.000 2.839 63 H HA -0.201 4.355 4.556 0.000 0.000 0.298 63 H C -0.146 175.187 175.328 0.010 0.000 1.224 63 H CA 1.243 57.298 56.048 0.011 0.000 1.144 63 H CB -1.519 28.251 29.762 0.012 0.000 1.372 63 H HN 0.590 nan 8.280 nan 0.000 0.408 64 Q N -0.417 119.426 119.800 0.072 0.000 2.375 64 Q HA 0.794 5.134 4.340 0.000 0.000 0.271 64 Q C -0.632 175.393 176.000 0.042 0.000 1.074 64 Q CA -0.360 55.480 55.803 0.060 0.000 0.808 64 Q CB 3.042 31.812 28.738 0.053 0.000 1.327 64 Q HN 0.384 nan 8.270 nan 0.000 0.441 65 A N 1.047 123.898 122.820 0.051 0.000 2.386 65 A HA 0.879 5.199 4.320 0.000 0.000 0.311 65 A C -1.351 176.281 177.584 0.080 0.000 1.068 65 A CA -0.534 51.536 52.037 0.054 0.000 0.743 65 A CB 1.616 20.642 19.000 0.042 0.000 1.258 65 A HN 0.674 nan 8.150 nan 0.000 0.429 66 A N 1.466 124.336 122.820 0.084 0.000 2.271 66 A HA 0.635 4.955 4.320 0.000 0.000 0.317 66 A C -0.860 176.809 177.584 0.140 0.000 1.245 66 A CA -0.412 51.691 52.037 0.109 0.000 0.857 66 A CB 0.501 19.541 19.000 0.066 0.000 1.175 66 A HN 1.276 nan 8.150 nan 0.000 0.512 67 L N 3.505 124.859 121.223 0.218 0.000 2.275 67 L HA 0.513 4.853 4.340 0.000 0.000 0.288 67 L C -0.750 176.280 176.870 0.266 0.000 1.046 67 L CA -0.129 54.879 54.840 0.280 0.000 0.805 67 L CB 0.824 43.111 42.059 0.380 0.000 1.193 67 L HN 0.602 nan 8.230 nan 0.000 0.426 68 L N 5.432 126.782 121.223 0.212 0.000 2.283 68 L HA 0.465 4.805 4.340 0.000 0.000 0.281 68 L C -0.863 176.206 176.870 0.332 0.000 1.033 68 L CA -0.657 54.279 54.840 0.159 0.000 0.848 68 L CB 0.496 42.660 42.059 0.175 0.000 1.226 68 L HN 0.687 nan 8.230 nan 0.000 0.429 69 D N 0.373 120.975 120.400 0.336 0.000 10.664 69 D HA -0.110 4.530 4.640 0.000 0.000 0.333 69 D C -0.346 176.377 176.300 0.705 0.000 3.148 69 D CA 0.929 55.244 54.000 0.525 0.000 2.717 69 D CB 0.351 41.404 40.800 0.422 0.000 1.239 69 D HN 0.679 nan 8.370 nan 0.000 0.949 70 T N -1.403 113.478 114.554 0.544 0.000 2.940 70 T HA 0.850 5.200 4.350 0.000 0.000 0.288 70 T C -2.729 172.138 174.700 0.278 0.000 1.045 70 T CA -1.764 60.528 62.100 0.319 0.000 1.018 70 T CB 2.216 71.113 68.868 0.048 0.000 1.151 70 T HN 0.043 nan 8.240 nan 0.000 0.529 71 P HA 0.283 nan 4.420 nan 0.000 0.274 71 P C 0.960 178.318 177.300 0.097 0.000 1.246 71 P CA -0.666 62.529 63.100 0.159 0.000 0.795 71 P CB 0.310 32.033 31.700 0.039 0.000 1.006 72 I N 0.338 120.960 120.570 0.087 0.000 2.462 72 I HA -0.219 3.951 4.170 0.000 0.000 0.259 72 I C 0.728 176.866 176.117 0.035 0.000 1.156 72 I CA 1.812 63.149 61.300 0.060 0.000 1.417 72 I CB -0.891 37.137 38.000 0.046 0.000 1.088 72 I HN 0.477 nan 8.210 nan 0.000 0.442 73 N N -2.586 116.122 118.700 0.013 0.000 3.179 73 N HA 0.039 4.779 4.740 0.000 0.000 0.250 73 N C 0.104 175.590 175.510 -0.041 0.000 1.507 73 N CA -0.300 52.747 53.050 -0.005 0.000 0.883 73 N CB 0.115 38.597 38.487 -0.007 0.000 1.435 73 N HN -0.254 nan 8.380 nan 0.000 0.532 74 D N 0.586 120.960 120.400 -0.043 0.000 2.117 74 D HA -0.028 4.612 4.640 0.000 0.000 0.197 74 D C 1.809 177.971 176.300 -0.230 0.000 0.987 74 D CA 2.189 56.135 54.000 -0.090 0.000 0.829 74 D CB -0.569 40.222 40.800 -0.014 0.000 0.961 74 D HN 0.655 nan 8.370 nan 0.000 0.460 75 A N 1.081 123.810 122.820 -0.153 0.000 1.851 75 A HA -0.256 4.064 4.320 0.000 0.000 0.216 75 A C 2.126 179.598 177.584 -0.187 0.000 1.195 75 A CA 1.657 53.594 52.037 -0.167 0.000 0.622 75 A CB -0.709 18.234 19.000 -0.096 0.000 0.831 75 A HN 0.210 nan 8.150 nan 0.000 0.444 76 Q N -0.903 118.818 119.800 -0.131 0.000 2.084 76 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 76 Q C 2.214 178.112 176.000 -0.170 0.000 0.978 76 Q CA 1.923 57.654 55.803 -0.120 0.000 0.844 76 Q CB -0.611 28.089 28.738 -0.064 0.000 0.898 76 Q HN 0.709 nan 8.270 nan 0.000 0.426 77 T N 1.224 115.668 114.554 -0.182 0.000 2.746 77 T HA -0.201 4.149 4.350 0.000 0.000 0.267 77 T C 1.720 176.240 174.700 -0.301 0.000 1.039 77 T CA 1.575 63.567 62.100 -0.180 0.000 1.142 77 T CB -0.190 68.629 68.868 -0.082 0.000 0.866 77 T HN 0.410 nan 8.240 nan 0.000 0.444 78 E N 0.493 120.313 120.200 -0.633 0.000 2.077 78 E HA -0.160 4.190 4.350 0.000 0.000 0.193 78 E C 2.147 178.583 176.600 -0.273 0.000 0.989 78 E CA 1.431 57.353 56.400 -0.796 0.000 0.800 78 E CB -0.120 29.027 29.700 -0.922 0.000 0.746 78 E HN 0.394 nan 8.360 nan 0.000 0.452 79 T N 1.561 115.993 114.554 -0.204 0.000 2.684 79 T HA -0.193 4.157 4.350 0.000 0.000 0.267 79 T C 1.770 176.449 174.700 -0.035 0.000 1.036 79 T CA 1.282 63.325 62.100 -0.095 0.000 1.148 79 T CB -0.336 68.471 68.868 -0.101 0.000 0.863 79 T HN 0.111 nan 8.240 nan 0.000 0.436 80 L N 1.355 122.523 121.223 -0.093 0.000 1.989 80 L HA -0.059 4.282 4.340 0.000 0.000 0.211 80 L C 2.523 179.428 176.870 0.059 0.000 1.071 80 L CA 1.549 56.347 54.840 -0.070 0.000 0.749 80 L CB -0.855 41.045 42.059 -0.264 0.000 0.890 80 L HN 0.097 nan 8.230 nan 0.000 0.431 81 V N 0.325 120.263 119.914 0.040 0.000 2.392 81 V HA -0.311 3.809 4.120 0.000 0.000 0.249 81 V C 2.340 178.484 176.094 0.082 0.000 1.059 81 V CA 1.924 64.282 62.300 0.098 0.000 1.051 81 V CB -1.000 30.954 31.823 0.217 0.000 0.658 81 V HN 0.522 nan 8.190 nan 0.000 0.455 82 N N -1.282 117.465 118.700 0.078 0.000 2.244 82 N HA -0.173 4.567 4.740 0.000 0.000 0.183 82 N C 1.408 176.941 175.510 0.039 0.000 1.016 82 N CA 1.448 54.531 53.050 0.055 0.000 0.866 82 N CB -0.370 38.144 38.487 0.045 0.000 0.980 82 N HN 0.745 nan 8.380 nan 0.000 0.430 83 W N 1.710 122.959 121.300 -0.085 0.000 2.379 83 W HA -0.074 4.587 4.660 0.000 0.000 0.307 83 W C 1.871 178.305 176.519 -0.143 0.000 1.200 83 W CA 0.846 58.126 57.345 -0.109 0.000 1.297 83 W CB -0.398 28.990 29.460 -0.119 0.000 1.140 83 W HN -0.241 nan 8.180 nan 0.000 0.507 84 V N 1.687 121.536 119.914 -0.108 0.000 2.324 84 V HA -0.343 3.777 4.120 0.000 0.000 0.250 84 V C 2.465 178.341 176.094 -0.364 0.000 1.060 84 V CA 2.199 64.309 62.300 -0.316 0.000 1.042 84 V CB -1.893 29.897 31.823 -0.055 0.000 0.650 84 V HN 0.361 nan 8.190 nan 0.000 0.450 85 A N 0.114 122.813 122.820 -0.202 0.000 1.825 85 A HA -0.221 4.099 4.320 0.000 0.000 0.214 85 A C 2.059 179.518 177.584 -0.209 0.000 1.206 85 A CA 1.863 53.817 52.037 -0.138 0.000 0.609 85 A CB -0.895 18.078 19.000 -0.045 0.000 0.851 85 A HN 0.498 nan 8.150 nan 0.000 0.445 86 D N -0.166 120.111 120.400 -0.204 0.000 2.126 86 D HA -0.117 4.523 4.640 0.000 0.000 0.190 86 D C 2.320 178.361 176.300 -0.432 0.000 1.001 86 D CA 1.971 55.857 54.000 -0.191 0.000 0.841 86 D CB -0.368 40.355 40.800 -0.128 0.000 0.949 86 D HN 0.393 nan 8.370 nan 0.000 0.446 87 S N -0.270 114.961 115.700 -0.782 0.000 2.355 87 S HA 0.113 4.583 4.470 0.000 0.000 0.216 87 S C 2.102 175.976 174.600 -1.211 0.000 1.037 87 S CA 0.041 57.635 58.200 -1.009 0.000 0.955 87 S CB -0.034 62.364 63.200 -1.337 0.000 0.877 87 S HN 0.165 nan 8.310 nan 0.000 0.488 88 L N 0.888 121.434 121.223 -1.129 0.000 2.551 88 L HA 0.059 4.399 4.340 0.000 0.000 0.228 88 L C -0.221 176.350 176.870 -0.497 0.000 1.153 88 L CA 0.548 54.931 54.840 -0.762 0.000 0.851 88 L CB -0.860 40.786 42.059 -0.688 0.000 0.959 88 L HN 0.510 nan 8.230 nan 0.000 0.451 89 H N -1.171 117.780 119.070 -0.199 0.000 2.677 89 H HA -0.085 4.471 4.556 0.000 0.000 0.321 89 H C 0.066 175.431 175.328 0.061 0.000 1.171 89 H CA 0.101 56.121 56.048 -0.048 0.000 1.139 89 H CB -1.225 28.548 29.762 0.018 0.000 1.515 89 H HN 0.498 nan 8.280 nan 0.000 0.423 90 A N 1.095 123.932 122.820 0.027 0.000 2.549 90 A HA 0.585 4.905 4.320 0.000 0.000 0.297 90 A C -0.555 177.040 177.584 0.019 0.000 1.061 90 A CA -0.742 51.326 52.037 0.051 0.000 0.690 90 A CB 1.633 20.626 19.000 -0.011 0.000 1.287 90 A HN 0.313 nan 8.150 nan 0.000 0.402 91 K N 1.786 122.214 120.400 0.046 0.000 2.235 91 K HA 0.602 4.922 4.320 0.000 0.000 0.266 91 K C -1.135 175.492 176.600 0.045 0.000 0.980 91 K CA -0.506 55.802 56.287 0.035 0.000 0.849 91 K CB 1.569 34.089 32.500 0.034 0.000 1.098 91 K HN 0.357 nan 8.250 nan 0.000 0.445 92 V N 4.682 124.625 119.914 0.049 0.000 2.425 92 V HA -0.007 4.113 4.120 0.000 0.000 0.276 92 V C 1.192 177.331 176.094 0.075 0.000 1.017 92 V CA 0.532 62.877 62.300 0.074 0.000 1.062 92 V CB 0.370 32.250 31.823 0.095 0.000 0.997 92 V HN 1.084 nan 8.190 nan 0.000 0.476 93 T N 0.068 114.677 114.554 0.091 0.000 3.044 93 T HA 0.202 4.552 4.350 0.000 0.000 0.260 93 T C 0.539 175.330 174.700 0.151 0.000 1.019 93 T CA -0.013 62.145 62.100 0.098 0.000 0.921 93 T CB 0.352 69.272 68.868 0.086 0.000 1.053 93 T HN 0.562 nan 8.240 nan 0.000 0.533 94 T N 1.599 116.261 114.554 0.181 0.000 2.900 94 T HA 0.663 5.013 4.350 0.000 0.000 0.303 94 T C -2.173 172.715 174.700 0.313 0.000 1.142 94 T CA -0.595 61.655 62.100 0.250 0.000 1.007 94 T CB 2.249 71.230 68.868 0.187 0.000 1.156 94 T HN 0.232 nan 8.240 nan 0.000 0.490 95 F N 2.353 122.429 119.950 0.209 0.000 2.588 95 F HA 0.722 5.249 4.527 0.000 0.000 0.318 95 F C -2.149 173.798 175.800 0.245 0.000 1.155 95 F CA -1.129 56.986 58.000 0.191 0.000 0.967 95 F CB 1.033 40.119 39.000 0.144 0.000 1.236 95 F HN 0.483 nan 8.300 nan 0.000 0.455 96 I N 8.188 128.296 120.570 -0.770 0.000 2.468 96 I HA 0.383 4.553 4.170 0.000 0.000 0.285 96 I C -2.564 173.121 176.117 -0.720 0.000 1.039 96 I CA -1.859 59.154 61.300 -0.478 0.000 1.074 96 I CB 2.391 40.336 38.000 -0.092 0.000 1.228 96 I HN 0.337 nan 8.210 nan 0.000 0.436 97 P HA 0.152 nan 4.420 nan 0.000 0.286 97 P C -0.218 177.075 177.300 -0.011 0.000 1.261 97 P CA -0.413 62.593 63.100 -0.156 0.000 0.821 97 P CB 1.735 33.536 31.700 0.170 0.000 1.013 98 N N 1.712 120.403 118.700 -0.014 0.000 2.188 98 N HA -0.115 4.625 4.740 0.000 0.000 0.184 98 N C 0.348 175.942 175.510 0.140 0.000 1.018 98 N CA 1.095 54.150 53.050 0.009 0.000 0.858 98 N CB 0.157 38.602 38.487 -0.069 0.000 0.989 98 N HN 0.681 nan 8.380 nan 0.000 0.426 99 H N -3.599 115.462 119.070 -0.014 0.000 2.904 99 H HA -0.014 4.542 4.556 0.000 0.000 0.290 99 H C 0.286 175.603 175.328 -0.019 0.000 1.437 99 H CA -0.651 55.372 56.048 -0.041 0.000 1.147 99 H CB -0.728 28.932 29.762 -0.169 0.000 1.824 99 H HN 0.139 nan 8.280 nan 0.000 0.505 100 W N 1.030 122.332 121.300 0.003 0.000 2.721 100 W HA 0.083 4.743 4.660 0.000 0.000 0.245 100 W C -0.724 175.820 176.519 0.041 0.000 1.276 100 W CA 0.147 57.491 57.345 -0.002 0.000 1.342 100 W CB -1.307 28.159 29.460 0.010 0.000 1.135 100 W HN 0.443 nan 8.180 nan 0.000 0.654 101 H N 0.143 118.836 119.070 -0.628 0.000 2.815 101 H HA 0.149 4.705 4.556 0.000 0.000 0.350 101 H C 1.939 177.154 175.328 -0.188 0.000 1.080 101 H CA 0.062 55.807 56.048 -0.504 0.000 1.433 101 H CB 1.281 30.784 29.762 -0.432 0.000 1.432 101 H HN 0.035 nan 8.280 nan 0.000 0.592 102 G N 2.228 111.070 108.800 0.070 0.000 2.545 102 G HA2 -0.358 3.603 3.960 0.000 0.000 0.222 102 G HA3 -0.358 3.603 3.960 0.000 0.000 0.222 102 G C 1.078 176.017 174.900 0.066 0.000 1.126 102 G CA 1.267 46.411 45.100 0.073 0.000 0.754 102 G HN 0.844 nan 8.290 nan 0.000 0.583 103 D N -0.599 119.835 120.400 0.057 0.000 2.338 103 D HA 0.066 4.706 4.640 0.000 0.000 0.239 103 D C 1.595 177.941 176.300 0.077 0.000 1.095 103 D CA 0.217 54.272 54.000 0.091 0.000 0.888 103 D CB -0.573 40.314 40.800 0.145 0.000 0.899 103 D HN 0.357 nan 8.370 nan 0.000 0.525 104 C N -0.258 119.066 119.300 0.039 0.000 2.553 104 C HA 0.299 4.759 4.460 0.000 0.000 0.447 104 C C 1.941 177.081 174.990 0.249 0.000 1.351 104 C CA -0.293 58.767 59.018 0.070 0.000 2.354 104 C CB -0.013 27.631 27.740 -0.161 0.000 2.905 104 C HN 0.486 nan 8.230 nan 0.000 0.554 105 I N -0.790 119.886 120.570 0.175 0.000 4.102 105 I HA 0.415 4.585 4.170 0.000 0.000 0.325 105 I C 1.695 177.853 176.117 0.067 0.000 1.471 105 I CA 0.538 61.939 61.300 0.169 0.000 1.133 105 I CB -0.641 37.477 38.000 0.196 0.000 1.184 105 I HN 0.110 nan 8.210 nan 0.000 0.451 106 G N 1.875 110.720 108.800 0.073 0.000 2.517 106 G HA2 -0.181 3.779 3.960 0.000 0.000 0.222 106 G HA3 -0.181 3.779 3.960 0.000 0.000 0.222 106 G C 1.264 176.174 174.900 0.016 0.000 1.109 106 G CA 1.002 46.132 45.100 0.051 0.000 0.746 106 G HN 0.595 nan 8.290 nan 0.000 0.576 107 G N -0.466 108.322 108.800 -0.020 0.000 3.575 107 G HA2 0.302 4.262 3.960 0.000 0.000 0.273 107 G HA3 0.302 4.262 3.960 0.000 0.000 0.273 107 G C 1.195 176.039 174.900 -0.093 0.000 1.053 107 G CA 0.147 45.229 45.100 -0.031 0.000 0.803 107 G HN 0.266 nan 8.290 nan 0.000 0.528 108 L N 1.530 122.650 121.223 -0.171 0.000 2.042 108 L HA 0.106 4.447 4.340 0.000 0.000 0.210 108 L C 2.602 179.400 176.870 -0.119 0.000 1.076 108 L CA 2.502 57.185 54.840 -0.262 0.000 0.749 108 L CB -0.794 41.159 42.059 -0.176 0.000 0.893 108 L HN 0.160 nan 8.230 nan 0.000 0.432 109 G N -1.259 107.518 108.800 -0.038 0.000 2.529 109 G HA2 -0.440 3.520 3.960 0.000 0.000 0.219 109 G HA3 -0.440 3.520 3.960 0.000 0.000 0.219 109 G C 1.604 176.504 174.900 -0.000 0.000 1.177 109 G CA 1.285 46.379 45.100 -0.011 0.000 0.773 109 G HN 0.586 nan 8.290 nan 0.000 0.573 110 Y N 1.231 121.485 120.300 -0.077 0.000 2.165 110 Y HA -0.063 4.487 4.550 0.000 0.000 0.286 110 Y C 2.567 178.424 175.900 -0.071 0.000 1.155 110 Y CA 1.506 59.567 58.100 -0.065 0.000 1.164 110 Y CB -0.393 38.027 38.460 -0.066 0.000 0.978 110 Y HN 0.134 nan 8.280 nan 0.000 0.513 111 L N 0.143 121.188 121.223 -0.297 0.000 2.042 111 L HA -0.292 4.048 4.340 0.000 0.000 0.210 111 L C 2.599 179.301 176.870 -0.280 0.000 1.076 111 L CA 1.917 56.539 54.840 -0.363 0.000 0.749 111 L CB -0.712 41.205 42.059 -0.236 0.000 0.893 111 L HN 0.367 nan 8.230 nan 0.000 0.432 112 Q N 0.084 119.772 119.800 -0.186 0.000 2.084 112 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 112 Q C 2.588 178.503 176.000 -0.142 0.000 0.978 112 Q CA 2.056 57.783 55.803 -0.126 0.000 0.844 112 Q CB -0.266 28.421 28.738 -0.086 0.000 0.898 112 Q HN 0.560 nan 8.270 nan 0.000 0.426 113 K N 1.488 121.785 120.400 -0.172 0.000 2.147 113 K HA -0.126 4.194 4.320 0.000 0.000 0.205 113 K C 1.781 178.258 176.600 -0.205 0.000 1.049 113 K CA 1.219 57.415 56.287 -0.153 0.000 0.936 113 K CB -0.311 32.118 32.500 -0.119 0.000 0.722 113 K HN -0.039 nan 8.250 nan 0.000 0.446 114 K N -1.185 119.006 120.400 -0.347 0.000 2.459 114 K HA 0.055 4.375 4.320 0.000 0.000 0.193 114 K C 0.961 177.459 176.600 -0.170 0.000 1.030 114 K CA 0.753 56.846 56.287 -0.322 0.000 1.026 114 K CB 0.138 32.298 32.500 -0.566 0.000 0.809 114 K HN 0.671 nan 8.250 nan 0.000 0.504 115 G N 1.272 109.993 108.800 -0.131 0.000 2.149 115 G HA2 -0.211 3.749 3.960 0.000 0.000 0.235 115 G HA3 -0.211 3.749 3.960 0.000 0.000 0.235 115 G C 0.024 174.903 174.900 -0.035 0.000 1.018 115 G CA 0.119 45.178 45.100 -0.068 0.000 0.728 115 G HN 0.094 nan 8.290 nan 0.000 0.508 116 V N 1.024 120.913 119.914 -0.041 0.000 2.530 116 V HA 0.295 4.415 4.120 0.000 0.000 0.282 116 V C 0.908 177.044 176.094 0.070 0.000 1.048 116 V CA -0.127 62.190 62.300 0.028 0.000 0.997 116 V CB 1.564 33.404 31.823 0.030 0.000 0.987 116 V HN 0.467 nan 8.190 nan 0.000 0.477 117 Q N 2.927 122.807 119.800 0.133 0.000 2.286 117 Q HA 0.419 4.760 4.340 0.000 0.000 0.257 117 Q C -0.139 175.979 176.000 0.196 0.000 0.941 117 Q CA -0.177 55.711 55.803 0.142 0.000 0.912 117 Q CB 1.408 30.280 28.738 0.224 0.000 1.192 117 Q HN 0.899 nan 8.270 nan 0.000 0.410 118 S N 1.876 117.597 115.700 0.035 0.000 2.503 118 S HA 0.697 5.167 4.470 0.000 0.000 0.301 118 S C -1.175 173.358 174.600 -0.111 0.000 1.087 118 S CA -0.736 57.549 58.200 0.142 0.000 1.042 118 S CB 0.895 64.254 63.200 0.266 0.000 1.043 118 S HN 0.436 nan 8.310 nan 0.000 0.489 119 Y N 0.041 120.476 120.300 0.225 0.000 2.477 119 Y HA 0.828 5.378 4.550 0.000 0.000 0.347 119 Y C 0.227 176.257 175.900 0.217 0.000 0.981 119 Y CA -0.639 57.614 58.100 0.254 0.000 1.033 119 Y CB 2.300 40.897 38.460 0.228 0.000 1.245 119 Y HN 1.202 nan 8.280 nan 0.000 0.455 120 A N 1.721 124.766 122.820 0.374 0.000 2.586 120 A HA 0.450 4.770 4.320 0.000 0.000 0.291 120 A C -1.494 175.956 177.584 -0.223 0.000 1.062 120 A CA -1.005 51.137 52.037 0.175 0.000 0.666 120 A CB 1.123 20.182 19.000 0.098 0.000 1.281 120 A HN 0.666 nan 8.150 nan 0.000 0.421 121 N N 0.098 118.498 118.700 -0.501 0.000 2.407 121 N HA 0.031 4.771 4.740 0.000 0.000 0.250 121 N C 0.911 176.156 175.510 -0.441 0.000 1.236 121 N CA 0.460 52.993 53.050 -0.862 0.000 0.879 121 N CB 1.162 39.347 38.487 -0.502 0.000 1.088 121 N HN 0.692 nan 8.380 nan 0.000 0.450 122 Q N 3.259 122.809 119.800 -0.417 0.000 2.096 122 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 122 Q C 1.772 177.658 176.000 -0.190 0.000 0.982 122 Q CA 1.988 57.659 55.803 -0.221 0.000 0.850 122 Q CB -0.170 28.466 28.738 -0.171 0.000 0.901 122 Q HN 0.835 nan 8.270 nan 0.000 0.422 123 M N -0.883 118.570 119.600 -0.244 0.000 2.108 123 M HA -0.253 4.227 4.480 0.000 0.000 0.257 123 M C 2.002 178.231 176.300 -0.119 0.000 1.071 123 M CA 2.156 57.337 55.300 -0.200 0.000 1.093 123 M CB -0.563 31.874 32.600 -0.271 0.000 1.345 123 M HN 0.207 nan 8.290 nan 0.000 0.403 124 T N 0.870 115.378 114.554 -0.076 0.000 2.701 124 T HA -0.071 4.279 4.350 0.000 0.000 0.263 124 T C 1.761 176.465 174.700 0.007 0.000 1.040 124 T CA 1.335 63.463 62.100 0.047 0.000 1.147 124 T CB -0.318 68.600 68.868 0.084 0.000 0.865 124 T HN 0.317 nan 8.240 nan 0.000 0.426 125 I N 1.649 122.199 120.570 -0.034 0.000 2.151 125 I HA -0.230 3.940 4.170 0.000 0.000 0.243 125 I C 2.279 178.357 176.117 -0.065 0.000 1.080 125 I CA 1.456 62.735 61.300 -0.035 0.000 1.339 125 I CB -0.638 37.331 38.000 -0.051 0.000 1.039 125 I HN 0.210 nan 8.210 nan 0.000 0.409 126 D N 1.046 121.390 120.400 -0.095 0.000 2.117 126 D HA -0.132 4.508 4.640 0.000 0.000 0.197 126 D C 2.386 178.590 176.300 -0.159 0.000 0.987 126 D CA 1.212 55.143 54.000 -0.114 0.000 0.829 126 D CB -0.312 40.416 40.800 -0.119 0.000 0.961 126 D HN 0.315 nan 8.370 nan 0.000 0.460 127 L N 0.698 121.787 121.223 -0.224 0.000 2.056 127 L HA -0.131 4.209 4.340 0.000 0.000 0.207 127 L C 2.581 179.241 176.870 -0.350 0.000 1.078 127 L CA 1.117 55.704 54.840 -0.421 0.000 0.749 127 L CB -0.421 41.193 42.059 -0.741 0.000 0.901 127 L HN -0.030 nan 8.230 nan 0.000 0.433 128 A N -0.106 122.623 122.820 -0.152 0.000 1.902 128 A HA -0.256 4.064 4.320 0.000 0.000 0.217 128 A C 2.352 179.895 177.584 -0.068 0.000 1.181 128 A CA 1.919 53.937 52.037 -0.031 0.000 0.623 128 A CB -0.425 18.613 19.000 0.064 0.000 0.818 128 A HN 0.283 nan 8.150 nan 0.000 0.443 129 K N -0.038 120.314 120.400 -0.080 0.000 1.969 129 K HA -0.232 4.088 4.320 0.000 0.000 0.216 129 K C 2.110 178.657 176.600 -0.088 0.000 1.048 129 K CA 1.908 58.151 56.287 -0.073 0.000 0.948 129 K CB -0.287 32.170 32.500 -0.072 0.000 0.726 129 K HN 0.770 nan 8.250 nan 0.000 0.442 130 E N 0.545 120.673 120.200 -0.120 0.000 2.209 130 E HA -0.231 4.119 4.350 0.000 0.000 0.196 130 E C 1.068 177.596 176.600 -0.120 0.000 0.993 130 E CA 1.343 57.672 56.400 -0.118 0.000 0.819 130 E CB -0.110 29.506 29.700 -0.140 0.000 0.745 130 E HN 0.235 nan 8.360 nan 0.000 0.477 131 K N 0.129 120.441 120.400 -0.146 0.000 2.458 131 K HA 0.115 4.435 4.320 0.000 0.000 0.194 131 K C 0.947 177.521 176.600 -0.042 0.000 1.024 131 K CA 0.363 56.581 56.287 -0.114 0.000 1.108 131 K CB 0.396 32.794 32.500 -0.170 0.000 0.846 131 K HN 0.346 nan 8.250 nan 0.000 0.518 132 G N 1.701 110.478 108.800 -0.038 0.000 2.180 132 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 132 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 132 G C 0.163 175.067 174.900 0.007 0.000 0.989 132 G CA 0.281 45.372 45.100 -0.014 0.000 0.692 132 G HN 0.207 nan 8.290 nan 0.000 0.526 133 L N 0.119 121.353 121.223 0.018 0.000 2.456 133 L HA 0.398 4.738 4.340 0.000 0.000 0.257 133 L C -1.467 175.428 176.870 0.040 0.000 1.162 133 L CA -2.173 52.700 54.840 0.054 0.000 0.808 133 L CB 0.350 42.472 42.059 0.106 0.000 1.136 133 L HN -0.125 nan 8.230 nan 0.000 0.466 134 P HA 0.012 nan 4.420 nan 0.000 0.267 134 P C -1.099 176.224 177.300 0.038 0.000 1.200 134 P CA 0.005 63.122 63.100 0.029 0.000 0.772 134 P CB 0.538 32.254 31.700 0.027 0.000 0.855 135 V N 5.416 125.339 119.914 0.015 0.000 2.409 135 V HA 0.317 4.437 4.120 0.000 0.000 0.291 135 V C -2.138 173.963 176.094 0.012 0.000 1.020 135 V CA -2.129 60.179 62.300 0.014 0.000 0.848 135 V CB 1.400 33.213 31.823 -0.017 0.000 0.990 135 V HN 0.498 nan 8.190 nan 0.000 0.430 136 P HA 0.077 nan 4.420 nan 0.000 0.267 136 P C 0.767 178.031 177.300 -0.059 0.000 1.200 136 P CA -0.062 63.075 63.100 0.062 0.000 0.772 136 P CB 0.635 32.410 31.700 0.126 0.000 0.855 137 E N 1.994 122.085 120.200 -0.182 0.000 2.318 137 E HA -0.071 4.279 4.350 0.000 0.000 0.193 137 E C -0.181 176.115 176.600 -0.508 0.000 0.998 137 E CA 0.748 56.931 56.400 -0.362 0.000 0.859 137 E CB -0.048 29.368 29.700 -0.473 0.000 0.812 137 E HN 0.531 nan 8.360 nan 0.000 0.492 138 H N 0.264 119.229 119.070 -0.176 0.000 2.469 138 H HA 0.573 5.129 4.556 0.000 0.000 0.342 138 H C -0.322 175.025 175.328 0.032 0.000 1.115 138 H CA -0.297 55.678 56.048 -0.122 0.000 1.204 138 H CB 1.870 31.434 29.762 -0.330 0.000 1.492 138 H HN 0.162 nan 8.280 nan 0.000 0.499 139 G N 2.364 111.270 108.800 0.176 0.000 2.513 139 G HA2 0.499 4.459 3.960 0.000 0.000 0.317 139 G HA3 0.499 4.459 3.960 0.000 0.000 0.317 139 G C -1.104 173.910 174.900 0.190 0.000 1.277 139 G CA -0.631 44.539 45.100 0.116 0.000 0.955 139 G HN 0.451 nan 8.290 nan 0.000 0.484 140 F N -0.083 119.921 119.950 0.089 0.000 2.618 140 F HA 0.803 5.330 4.527 0.000 0.000 0.332 140 F C 0.888 176.714 175.800 0.042 0.000 1.061 140 F CA -0.530 57.512 58.000 0.070 0.000 0.974 140 F CB 1.952 40.998 39.000 0.076 0.000 1.310 140 F HN 0.471 nan 8.300 nan 0.000 0.491 141 T N -3.936 110.777 114.554 0.264 0.000 2.964 141 T HA 0.186 4.536 4.350 0.000 0.000 0.250 141 T C 0.455 175.304 174.700 0.248 0.000 0.982 141 T CA 0.939 63.097 62.100 0.096 0.000 0.959 141 T CB -0.117 68.782 68.868 0.052 0.000 1.141 141 T HN 0.717 nan 8.240 nan 0.000 0.494 142 D N 1.840 122.477 120.400 0.395 0.000 3.105 142 D HA 0.260 4.900 4.640 0.000 0.000 0.291 142 D C 0.559 177.115 176.300 0.426 0.000 1.218 142 D CA 0.777 54.990 54.000 0.355 0.000 1.029 142 D CB 1.116 42.048 40.800 0.220 0.000 1.207 142 D HN 0.504 nan 8.370 nan 0.000 0.437 143 S N -0.824 115.017 115.700 0.234 0.000 2.625 143 S HA 0.672 5.143 4.470 0.000 0.000 0.271 143 S C -1.541 172.772 174.600 -0.480 0.000 1.161 143 S CA -0.897 57.199 58.200 -0.173 0.000 0.820 143 S CB 2.159 65.260 63.200 -0.164 0.000 1.137 143 S HN 0.326 nan 8.310 nan 0.000 0.470 144 L N -0.006 120.723 121.223 -0.822 0.000 2.643 144 L HA 0.711 5.051 4.340 0.000 0.000 0.256 144 L C -1.669 174.865 176.870 -0.561 0.000 0.931 144 L CA 0.110 54.560 54.840 -0.650 0.000 0.895 144 L CB 2.038 43.587 42.059 -0.851 0.000 1.430 144 L HN 0.943 nan 8.230 nan 0.000 0.419 145 T N 3.268 117.609 114.554 -0.356 0.000 2.809 145 T HA 0.677 5.027 4.350 0.000 0.000 0.284 145 T C -0.977 173.554 174.700 -0.281 0.000 0.992 145 T CA -0.425 61.509 62.100 -0.276 0.000 0.957 145 T CB 1.557 70.325 68.868 -0.166 0.000 0.942 145 T HN 0.384 nan 8.240 nan 0.000 0.439 146 V N 2.990 122.714 119.914 -0.317 0.000 2.370 146 V HA 0.496 4.616 4.120 0.000 0.000 0.283 146 V C 0.472 176.433 176.094 -0.222 0.000 1.023 146 V CA -0.789 61.284 62.300 -0.378 0.000 0.857 146 V CB 1.685 33.160 31.823 -0.579 0.000 0.985 146 V HN 0.923 nan 8.190 nan 0.000 0.443 147 S N 5.434 121.033 115.700 -0.168 0.000 2.400 147 S HA 0.317 4.787 4.470 0.000 0.000 0.295 147 S C -0.300 174.252 174.600 -0.079 0.000 1.113 147 S CA -0.578 57.562 58.200 -0.102 0.000 1.064 147 S CB 0.153 63.310 63.200 -0.071 0.000 0.990 147 S HN 0.614 nan 8.310 nan 0.000 0.502 148 L N 5.961 127.144 121.223 -0.067 0.000 2.415 148 L HA 0.301 4.642 4.340 0.000 0.000 0.269 148 L C 0.523 177.381 176.870 -0.019 0.000 1.244 148 L CA 0.672 55.492 54.840 -0.034 0.000 1.113 148 L CB -0.917 41.125 42.059 -0.028 0.000 1.352 148 L HN 0.876 nan 8.230 nan 0.000 0.433 149 D N 3.301 123.694 120.400 -0.011 0.000 2.701 149 D HA -0.217 4.423 4.640 0.000 0.000 0.235 149 D C 1.077 177.370 176.300 -0.011 0.000 1.155 149 D CA 1.490 55.489 54.000 -0.002 0.000 0.649 149 D CB -0.967 39.841 40.800 0.013 0.000 1.050 149 D HN 1.035 nan 8.370 nan 0.000 0.425 150 G N -1.012 107.775 108.800 -0.022 0.000 2.436 150 G HA2 -0.290 3.670 3.960 0.000 0.000 0.204 150 G HA3 -0.290 3.670 3.960 0.000 0.000 0.204 150 G C 0.476 175.355 174.900 -0.035 0.000 1.026 150 G CA 0.143 45.228 45.100 -0.024 0.000 0.658 150 G HN 0.467 nan 8.290 nan 0.000 0.499 151 M N 4.068 123.645 119.600 -0.039 0.000 2.184 151 M HA 0.343 4.823 4.480 0.000 0.000 0.351 151 M C -2.138 174.123 176.300 -0.065 0.000 1.395 151 M CA -1.659 53.609 55.300 -0.052 0.000 1.117 151 M CB 1.013 33.582 32.600 -0.052 0.000 1.708 151 M HN 0.086 nan 8.290 nan 0.000 0.468 152 P HA 0.174 nan 4.420 nan 0.000 0.282 152 P C -1.438 175.811 177.300 -0.085 0.000 1.274 152 P CA 0.032 63.088 63.100 -0.074 0.000 0.770 152 P CB 0.249 31.920 31.700 -0.047 0.000 0.867 153 L N 4.386 125.547 121.223 -0.102 0.000 2.301 153 L HA 0.334 4.674 4.340 0.000 0.000 0.278 153 L C 0.687 177.489 176.870 -0.113 0.000 1.022 153 L CA -0.403 54.381 54.840 -0.093 0.000 0.854 153 L CB 0.819 42.818 42.059 -0.101 0.000 1.226 153 L HN 0.214 nan 8.230 nan 0.000 0.429 154 Q N 2.754 122.532 119.800 -0.036 0.000 2.360 154 Q HA 0.372 4.713 4.340 0.000 0.000 0.254 154 Q C -0.751 175.139 176.000 -0.183 0.000 0.975 154 Q CA -0.622 55.107 55.803 -0.124 0.000 0.912 154 Q CB 1.687 30.476 28.738 0.085 0.000 1.212 154 Q HN 0.580 nan 8.270 nan 0.000 0.452 155 C N 2.691 121.727 119.300 -0.440 0.000 2.466 155 C HA 0.593 5.053 4.460 0.000 0.000 0.379 155 C C -0.415 174.220 174.990 -0.592 0.000 1.251 155 C CA -0.640 58.175 59.018 -0.338 0.000 2.263 155 C CB -0.699 26.784 27.740 -0.429 0.000 2.511 155 C HN 0.701 nan 8.230 nan 0.000 0.573 156 Y N -0.374 120.039 120.300 0.187 0.000 2.479 156 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 156 Y C -0.586 175.525 175.900 0.352 0.000 1.055 156 Y CA -0.729 57.525 58.100 0.257 0.000 1.023 156 Y CB 0.992 39.582 38.460 0.217 0.000 1.287 156 Y HN 0.686 nan 8.280 nan 0.000 0.447 157 Y N 4.360 124.927 120.300 0.445 0.000 2.504 157 Y HA 0.512 5.062 4.550 0.000 0.000 0.339 157 Y C -0.570 175.454 175.900 0.208 0.000 0.974 157 Y CA -0.995 57.270 58.100 0.274 0.000 1.232 157 Y CB 0.459 39.032 38.460 0.189 0.000 1.108 157 Y HN 0.699 nan 8.280 nan 0.000 0.509 158 L N 5.701 126.683 121.223 -0.401 0.000 2.728 158 L HA 0.590 4.930 4.340 0.000 0.000 0.238 158 L C 0.832 177.427 176.870 -0.457 0.000 1.143 158 L CA 0.442 55.095 54.840 -0.311 0.000 0.937 158 L CB -0.142 41.844 42.059 -0.120 0.000 1.225 158 L HN 0.860 nan 8.230 nan 0.000 0.507 159 G N -1.072 107.154 108.800 -0.956 0.000 2.369 159 G HA2 0.265 4.225 3.960 0.000 0.000 0.307 159 G HA3 0.265 4.225 3.960 0.000 0.000 0.307 159 G C -0.801 173.911 174.900 -0.313 0.000 1.327 159 G CA -0.557 44.238 45.100 -0.508 0.000 0.963 159 G HN 0.055 nan 8.290 nan 0.000 0.590 160 G N -0.713 108.054 108.800 -0.054 0.000 2.372 160 G HA2 0.703 4.663 3.960 0.000 0.000 0.283 160 G HA3 0.703 4.663 3.960 0.000 0.000 0.283 160 G C 0.643 175.445 174.900 -0.163 0.000 1.177 160 G CA 0.691 45.774 45.100 -0.029 0.000 0.842 160 G HN 1.692 nan 8.290 nan 0.000 0.503 161 G N 0.405 108.983 108.800 -0.370 0.000 2.825 161 G HA2 0.169 4.129 3.960 0.000 0.000 0.191 161 G HA3 0.169 4.129 3.960 0.000 0.000 0.191 161 G C 0.957 175.122 174.900 -1.225 0.000 1.708 161 G CA 0.500 45.075 45.100 -0.874 0.000 0.813 161 G HN 0.687 nan 8.290 nan 0.000 0.799 162 H N 0.920 119.046 119.070 -1.574 0.000 2.457 162 H HA 0.526 5.082 4.556 0.000 0.000 0.294 162 H C 0.715 175.635 175.328 -0.681 0.000 1.064 162 H CA 1.612 56.912 56.048 -1.247 0.000 1.330 162 H CB 0.004 29.221 29.762 -0.908 0.000 1.395 162 H HN 0.544 nan 8.280 nan 0.000 0.541 163 A N -1.175 121.179 122.820 -0.777 0.000 2.572 163 A HA 0.384 4.704 4.320 0.000 0.000 0.295 163 A C 1.258 178.660 177.584 -0.304 0.000 1.072 163 A CA -0.123 51.536 52.037 -0.630 0.000 0.691 163 A CB 0.453 18.877 19.000 -0.960 0.000 1.291 163 A HN 0.398 nan 8.150 nan 0.000 0.404 164 T N -1.447 113.033 114.554 -0.123 0.000 2.833 164 T HA -0.146 4.204 4.350 0.000 0.000 0.269 164 T C 0.751 175.482 174.700 0.052 0.000 1.054 164 T CA 1.990 64.083 62.100 -0.011 0.000 1.135 164 T CB -0.405 68.469 68.868 0.010 0.000 0.869 164 T HN 0.707 nan 8.240 nan 0.000 0.466 165 D N 1.810 122.231 120.400 0.035 0.000 2.349 165 D HA -0.024 4.616 4.640 0.000 0.000 0.214 165 D C 0.452 176.836 176.300 0.141 0.000 1.063 165 D CA -0.466 53.550 54.000 0.027 0.000 0.847 165 D CB -1.165 39.666 40.800 0.051 0.000 0.933 165 D HN 0.784 nan 8.370 nan 0.000 0.513 166 N N 1.523 120.264 118.700 0.068 0.000 2.357 166 N HA 0.036 4.776 4.740 0.000 0.000 0.257 166 N C 0.459 176.078 175.510 0.181 0.000 1.250 166 N CA -0.154 52.926 53.050 0.049 0.000 0.862 166 N CB 0.731 39.115 38.487 -0.172 0.000 1.066 166 N HN 0.300 nan 8.380 nan 0.000 0.468 167 I N -1.530 119.145 120.570 0.174 0.000 3.133 167 I HA 0.704 4.874 4.170 0.000 0.000 0.311 167 I C -0.267 175.922 176.117 0.119 0.000 1.072 167 I CA -1.379 60.057 61.300 0.228 0.000 1.015 167 I CB 1.844 40.052 38.000 0.347 0.000 1.233 167 I HN 0.433 nan 8.210 nan 0.000 0.473 168 V N 1.103 121.126 119.914 0.182 0.000 2.960 168 V HA 0.784 4.904 4.120 0.000 0.000 0.315 168 V C -0.725 175.486 176.094 0.195 0.000 1.087 168 V CA -0.696 61.668 62.300 0.107 0.000 0.982 168 V CB 1.675 33.549 31.823 0.086 0.000 1.039 168 V HN 0.647 nan 8.190 nan 0.000 0.437 169 V N 3.425 123.426 119.914 0.145 0.000 2.443 169 V HA 0.393 4.513 4.120 0.000 0.000 0.293 169 V C -0.708 175.519 176.094 0.223 0.000 1.021 169 V CA -0.352 62.064 62.300 0.192 0.000 0.848 169 V CB 1.642 33.569 31.823 0.174 0.000 0.998 169 V HN 1.053 nan 8.190 nan 0.000 0.424 170 W N 6.732 128.041 121.300 0.015 0.000 2.433 170 W HA 0.600 5.260 4.660 0.000 0.000 0.315 170 W C -1.360 175.166 176.519 0.012 0.000 1.087 170 W CA -0.945 56.351 57.345 -0.080 0.000 1.205 170 W CB 1.548 31.000 29.460 -0.014 0.000 1.288 170 W HN 0.450 nan 8.180 nan 0.000 0.504 171 L N 9.812 130.692 121.223 -0.571 0.000 2.417 171 L HA 0.202 4.543 4.340 0.000 0.000 0.258 171 L C -1.110 175.139 176.870 -1.036 0.000 1.088 171 L CA -1.751 52.739 54.840 -0.583 0.000 0.975 171 L CB 0.780 42.627 42.059 -0.353 0.000 1.341 171 L HN 0.261 nan 8.230 nan 0.000 0.431 172 P HA -0.256 nan 4.420 nan 0.000 0.216 172 P C 1.548 178.652 177.300 -0.327 0.000 1.157 172 P CA 2.042 64.793 63.100 -0.581 0.000 0.880 172 P CB -0.032 31.638 31.700 -0.050 0.000 0.791 173 T N -2.086 112.323 114.554 -0.242 0.000 2.759 173 T HA -0.139 4.211 4.350 0.000 0.000 0.269 173 T C 1.613 176.200 174.700 -0.189 0.000 1.042 173 T CA 1.203 63.207 62.100 -0.159 0.000 1.140 173 T CB -0.670 68.126 68.868 -0.119 0.000 0.864 173 T HN 0.127 nan 8.240 nan 0.000 0.455 174 E N 0.954 120.989 120.200 -0.275 0.000 2.400 174 E HA 0.119 4.469 4.350 0.000 0.000 0.195 174 E C 0.478 176.898 176.600 -0.301 0.000 1.012 174 E CA -0.025 56.227 56.400 -0.248 0.000 0.875 174 E CB -0.219 29.346 29.700 -0.225 0.000 0.859 174 E HN 0.465 nan 8.360 nan 0.000 0.498 175 N N 0.440 118.834 118.700 -0.510 0.000 2.754 175 N HA -0.179 4.561 4.740 0.000 0.000 0.248 175 N C -0.838 174.449 175.510 -0.371 0.000 1.093 175 N CA 0.624 53.381 53.050 -0.488 0.000 0.699 175 N CB -1.413 37.016 38.487 -0.097 0.000 1.016 175 N HN 0.252 nan 8.380 nan 0.000 0.552 176 I N 0.765 121.005 120.570 -0.550 0.000 2.433 176 I HA 0.354 4.525 4.170 0.000 0.000 0.292 176 I C -0.121 175.987 176.117 -0.014 0.000 1.001 176 I CA -0.902 60.311 61.300 -0.145 0.000 1.119 176 I CB 1.945 39.886 38.000 -0.098 0.000 1.289 176 I HN -0.083 nan 8.210 nan 0.000 0.438 177 L N 7.180 128.556 121.223 0.255 0.000 2.319 177 L HA 0.458 4.798 4.340 0.000 0.000 0.281 177 L C -1.124 175.889 176.870 0.239 0.000 1.005 177 L CA -0.210 54.791 54.840 0.268 0.000 0.828 177 L CB 1.194 43.355 42.059 0.170 0.000 1.227 177 L HN 0.391 nan 8.230 nan 0.000 0.415 178 F N 4.963 124.923 119.950 0.017 0.000 2.425 178 F HA 0.460 4.987 4.527 0.000 0.000 0.354 178 F C 1.229 177.039 175.800 0.017 0.000 1.162 178 F CA -1.274 56.728 58.000 0.004 0.000 1.250 178 F CB 0.471 39.465 39.000 -0.009 0.000 1.579 178 F HN 0.621 nan 8.300 nan 0.000 0.589 179 G N 2.717 111.511 108.800 -0.009 0.000 2.559 179 G HA2 0.244 4.204 3.960 0.000 0.000 0.216 179 G HA3 0.244 4.204 3.960 0.000 0.000 0.216 179 G C 1.045 175.776 174.900 -0.282 0.000 1.126 179 G CA 0.518 45.557 45.100 -0.101 0.000 0.778 179 G HN 1.189 nan 8.290 nan 0.000 0.543 180 G N -0.989 107.431 108.800 -0.633 0.000 2.601 180 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 180 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 180 G C 0.908 175.643 174.900 -0.276 0.000 1.294 180 G CA 0.084 44.762 45.100 -0.704 0.000 0.912 180 G HN 0.708 nan 8.290 nan 0.000 0.574 181 C N 0.530 119.690 119.300 -0.233 0.000 2.525 181 C HA 0.254 4.714 4.460 0.000 0.000 0.279 181 C C 2.469 177.346 174.990 -0.188 0.000 1.437 181 C CA 1.311 60.182 59.018 -0.245 0.000 1.704 181 C CB -1.720 25.844 27.740 -0.293 0.000 1.672 181 C HN 0.578 nan 8.230 nan 0.000 0.582 182 M N -0.134 119.422 119.600 -0.074 0.000 2.476 182 M HA 0.205 4.685 4.480 0.000 0.000 0.262 182 M C 0.200 176.736 176.300 0.394 0.000 1.111 182 M CA 1.139 56.478 55.300 0.064 0.000 1.127 182 M CB 0.171 32.759 32.600 -0.020 0.000 1.376 182 M HN 0.281 nan 8.290 nan 0.000 0.465 183 L N 1.041 122.384 121.223 0.200 0.000 2.334 183 L HA 0.471 4.811 4.340 0.000 0.000 0.272 183 L C -0.764 176.200 176.870 0.157 0.000 1.020 183 L CA -0.864 54.088 54.840 0.186 0.000 0.812 183 L CB 1.729 43.867 42.059 0.133 0.000 1.264 183 L HN -0.099 nan 8.230 nan 0.000 0.439 184 K N 0.766 121.253 120.400 0.144 0.000 2.259 184 K HA 0.281 4.601 4.320 0.000 0.000 0.249 184 K C -0.959 175.776 176.600 0.224 0.000 0.942 184 K CA -0.732 55.645 56.287 0.151 0.000 0.816 184 K CB 1.443 33.986 32.500 0.072 0.000 1.155 184 K HN 0.567 nan 8.250 nan 0.000 0.428 185 D N 1.173 121.684 120.400 0.185 0.000 2.357 185 D HA -0.046 4.594 4.640 0.000 0.000 0.242 185 D C 0.142 176.512 176.300 0.116 0.000 1.153 185 D CA -0.197 53.881 54.000 0.130 0.000 0.918 185 D CB 0.709 41.547 40.800 0.064 0.000 1.181 185 D HN 0.370 nan 8.370 nan 0.000 0.435 186 N N 0.447 119.076 118.700 -0.120 0.000 2.417 186 N HA -0.173 4.567 4.740 0.000 0.000 0.187 186 N C 1.388 176.659 175.510 -0.398 0.000 1.027 186 N CA 1.068 53.801 53.050 -0.529 0.000 0.891 186 N CB 0.048 38.343 38.487 -0.320 0.000 0.956 186 N HN 0.518 nan 8.380 nan 0.000 0.442 187 Q N 0.193 119.932 119.800 -0.103 0.000 2.297 187 Q HA 0.245 4.585 4.340 0.000 0.000 0.203 187 Q C 0.600 176.650 176.000 0.083 0.000 0.931 187 Q CA 0.082 55.870 55.803 -0.023 0.000 0.885 187 Q CB 0.108 28.837 28.738 -0.015 0.000 0.991 187 Q HN 0.231 nan 8.270 nan 0.000 0.498 188 A N 0.931 123.854 122.820 0.170 0.000 2.587 188 A HA 0.065 4.385 4.320 0.000 0.000 0.233 188 A C 0.875 178.563 177.584 0.174 0.000 1.049 188 A CA 1.080 53.221 52.037 0.174 0.000 0.754 188 A CB 0.045 19.152 19.000 0.178 0.000 0.977 188 A HN 0.427 nan 8.150 nan 0.000 0.509 189 T N -1.542 113.058 114.554 0.077 0.000 3.016 189 T HA 0.293 4.643 4.350 0.000 0.000 0.271 189 T C 0.394 175.095 174.700 0.003 0.000 0.968 189 T CA 0.470 62.595 62.100 0.041 0.000 0.891 189 T CB 0.037 68.934 68.868 0.049 0.000 1.149 189 T HN 0.451 nan 8.240 nan 0.000 0.524 190 S N 1.122 116.827 115.700 0.008 0.000 2.489 190 S HA 0.536 5.006 4.470 0.000 0.000 0.291 190 S C 0.966 175.555 174.600 -0.017 0.000 1.151 190 S CA -0.793 57.413 58.200 0.010 0.000 1.082 190 S CB 1.624 64.840 63.200 0.027 0.000 1.019 190 S HN 0.373 nan 8.310 nan 0.000 0.492 191 I N 2.880 123.424 120.570 -0.044 0.000 2.454 191 I HA -0.012 4.159 4.170 0.000 0.000 0.254 191 I C 1.110 177.252 176.117 0.041 0.000 1.156 191 I CA 1.508 62.744 61.300 -0.107 0.000 1.433 191 I CB -0.543 37.274 38.000 -0.304 0.000 1.082 191 I HN 0.959 nan 8.210 nan 0.000 0.432 192 G N 0.636 109.460 108.800 0.039 0.000 2.632 192 G HA2 -0.362 3.599 3.960 0.000 0.000 0.224 192 G HA3 -0.362 3.599 3.960 0.000 0.000 0.224 192 G C -0.244 174.706 174.900 0.084 0.000 1.341 192 G CA 0.036 45.186 45.100 0.083 0.000 0.880 192 G HN 0.564 nan 8.290 nan 0.000 0.566 193 N N 1.399 120.168 118.700 0.116 0.000 2.412 193 N HA 0.173 4.914 4.740 0.000 0.000 0.279 193 N C 1.428 176.970 175.510 0.054 0.000 1.287 193 N CA 0.365 53.462 53.050 0.079 0.000 0.948 193 N CB 0.003 38.533 38.487 0.073 0.000 1.255 193 N HN 1.096 nan 8.380 nan 0.000 0.485 194 I N 1.583 122.154 120.570 0.002 0.000 3.858 194 I HA 0.130 4.301 4.170 0.000 0.000 0.325 194 I C 0.999 177.096 176.117 -0.034 0.000 1.403 194 I CA 0.005 61.281 61.300 -0.039 0.000 1.169 194 I CB -1.395 36.550 38.000 -0.092 0.000 1.077 194 I HN 0.431 nan 8.210 nan 0.000 0.403 195 S N 0.780 116.470 115.700 -0.016 0.000 2.402 195 S HA -0.085 4.385 4.470 0.000 0.000 0.229 195 S C 0.968 175.595 174.600 0.044 0.000 1.021 195 S CA 1.114 59.331 58.200 0.028 0.000 0.974 195 S CB -0.328 62.902 63.200 0.050 0.000 0.800 195 S HN 0.598 nan 8.310 nan 0.000 0.484 196 D N 1.396 121.791 120.400 -0.007 0.000 2.501 196 D HA 0.474 5.115 4.640 0.000 0.000 0.224 196 D C 0.064 176.264 176.300 -0.168 0.000 1.202 196 D CA 0.076 54.082 54.000 0.009 0.000 0.829 196 D CB 0.915 41.801 40.800 0.143 0.000 1.023 196 D HN 0.494 nan 8.370 nan 0.000 0.499 197 A N 0.903 123.603 122.820 -0.200 0.000 2.304 197 A HA 0.311 4.631 4.320 0.000 0.000 0.301 197 A C -0.258 177.269 177.584 -0.095 0.000 1.132 197 A CA -0.403 51.485 52.037 -0.248 0.000 0.819 197 A CB 1.273 20.131 19.000 -0.236 0.000 1.094 197 A HN -0.108 nan 8.150 nan 0.000 0.492 198 D N 2.678 123.022 120.400 -0.094 0.000 2.485 198 D HA 0.314 4.954 4.640 0.000 0.000 0.229 198 D C 1.010 177.372 176.300 0.103 0.000 1.101 198 D CA -0.304 53.699 54.000 0.006 0.000 0.906 198 D CB 0.945 41.743 40.800 -0.004 0.000 1.019 198 D HN 0.085 nan 8.370 nan 0.000 0.516 199 V N 2.965 122.970 119.914 0.152 0.000 2.287 199 V HA -0.270 3.850 4.120 0.000 0.000 0.248 199 V C 2.553 178.782 176.094 0.226 0.000 1.053 199 V CA 2.601 65.047 62.300 0.243 0.000 1.027 199 V CB -0.784 31.169 31.823 0.216 0.000 0.646 199 V HN 0.697 nan 8.190 nan 0.000 0.447 200 T N -1.329 113.319 114.554 0.157 0.000 2.915 200 T HA -0.023 4.327 4.350 0.000 0.000 0.269 200 T C 1.814 176.584 174.700 0.118 0.000 1.071 200 T CA 1.263 63.435 62.100 0.120 0.000 1.132 200 T CB -0.296 68.624 68.868 0.087 0.000 0.878 200 T HN 0.475 nan 8.240 nan 0.000 0.479 201 A N 0.524 123.419 122.820 0.124 0.000 1.975 201 A HA 0.142 4.462 4.320 0.000 0.000 0.215 201 A C 2.018 179.704 177.584 0.169 0.000 1.170 201 A CA 0.558 52.657 52.037 0.104 0.000 0.656 201 A CB -1.154 17.884 19.000 0.064 0.000 0.821 201 A HN 0.570 nan 8.150 nan 0.000 0.449 202 W N 1.557 122.853 121.300 -0.007 0.000 2.290 202 W HA -0.171 4.489 4.660 0.000 0.000 0.323 202 W C -1.251 175.259 176.519 -0.015 0.000 1.260 202 W CA 2.526 59.863 57.345 -0.014 0.000 1.266 202 W CB -1.825 27.626 29.460 -0.014 0.000 1.149 202 W HN 0.264 nan 8.180 nan 0.000 0.482 203 P HA -0.152 nan 4.420 nan 0.000 0.217 203 P C 1.882 179.222 177.300 0.067 0.000 1.150 203 P CA 2.668 65.807 63.100 0.065 0.000 0.832 203 P CB -0.123 31.591 31.700 0.023 0.000 0.787 204 K N -1.302 119.141 120.400 0.072 0.000 2.062 204 K HA -0.023 4.297 4.320 0.000 0.000 0.205 204 K C 2.248 178.867 176.600 0.031 0.000 1.051 204 K CA 1.709 58.017 56.287 0.035 0.000 0.941 204 K CB -1.961 30.554 32.500 0.025 0.000 0.719 204 K HN 0.316 nan 8.250 nan 0.000 0.440 205 T N 2.073 116.661 114.554 0.058 0.000 2.622 205 T HA -0.087 4.263 4.350 0.000 0.000 0.266 205 T C 1.903 176.637 174.700 0.057 0.000 1.047 205 T CA 1.685 63.801 62.100 0.027 0.000 1.159 205 T CB -0.479 68.406 68.868 0.029 0.000 0.863 205 T HN 0.132 nan 8.240 nan 0.000 0.422 206 L N 0.961 122.265 121.223 0.134 0.000 2.051 206 L HA -0.228 4.113 4.340 0.000 0.000 0.214 206 L C 2.600 179.494 176.870 0.041 0.000 1.076 206 L CA 1.467 56.373 54.840 0.110 0.000 0.758 206 L CB -0.741 41.380 42.059 0.104 0.000 0.890 206 L HN 0.219 nan 8.230 nan 0.000 0.433 207 D N 0.186 120.596 120.400 0.018 0.000 2.092 207 D HA -0.178 4.463 4.640 0.000 0.000 0.193 207 D C 2.218 178.490 176.300 -0.046 0.000 0.994 207 D CA 1.333 55.325 54.000 -0.014 0.000 0.828 207 D CB -0.070 40.721 40.800 -0.016 0.000 0.963 207 D HN 0.288 nan 8.370 nan 0.000 0.450 208 K N 0.176 120.542 120.400 -0.057 0.000 2.147 208 K HA -0.079 4.241 4.320 0.000 0.000 0.205 208 K C 2.155 178.656 176.600 -0.165 0.000 1.049 208 K CA 0.549 56.767 56.287 -0.116 0.000 0.936 208 K CB -0.007 32.427 32.500 -0.111 0.000 0.722 208 K HN 0.018 nan 8.250 nan 0.000 0.446 209 V N 1.513 121.387 119.914 -0.066 0.000 2.307 209 V HA -0.250 3.870 4.120 0.000 0.000 0.245 209 V C 2.303 178.400 176.094 0.004 0.000 1.045 209 V CA 1.771 64.085 62.300 0.023 0.000 1.024 209 V CB -0.376 31.524 31.823 0.129 0.000 0.651 209 V HN 0.245 nan 8.190 nan 0.000 0.449 210 K N 0.986 121.381 120.400 -0.008 0.000 2.032 210 K HA -0.146 4.174 4.320 0.000 0.000 0.209 210 K C 2.105 178.643 176.600 -0.103 0.000 1.048 210 K CA 1.829 58.106 56.287 -0.017 0.000 0.927 210 K CB -0.702 31.792 32.500 -0.010 0.000 0.712 210 K HN 0.379 nan 8.250 nan 0.000 0.441 211 A N 0.674 123.406 122.820 -0.147 0.000 1.933 211 A HA -0.195 4.125 4.320 0.000 0.000 0.218 211 A C 2.098 179.481 177.584 -0.334 0.000 1.175 211 A CA 1.913 53.834 52.037 -0.192 0.000 0.628 211 A CB -0.498 18.401 19.000 -0.168 0.000 0.814 211 A HN 0.391 nan 8.150 nan 0.000 0.444 212 K N -1.774 118.297 120.400 -0.548 0.000 2.228 212 K HA 0.010 4.330 4.320 0.000 0.000 0.202 212 K C -0.764 175.089 176.600 -1.245 0.000 1.051 212 K CA 0.607 56.288 56.287 -1.011 0.000 0.960 212 K CB 0.021 31.632 32.500 -1.482 0.000 0.743 212 K HN 0.450 nan 8.250 nan 0.000 0.458 213 F N 0.778 120.459 119.950 -0.448 0.000 2.531 213 F HA 0.304 4.831 4.527 0.000 0.000 0.333 213 F C -1.991 173.630 175.800 -0.299 0.000 1.292 213 F CA -2.037 55.599 58.000 -0.606 0.000 1.184 213 F CB 1.510 39.895 39.000 -1.025 0.000 1.426 213 F HN -0.068 nan 8.300 nan 0.000 0.559 214 P HA -0.056 nan 4.420 nan 0.000 0.233 214 P C 0.913 178.240 177.300 0.044 0.000 1.167 214 P CA 0.786 63.874 63.100 -0.020 0.000 0.770 214 P CB 0.241 31.913 31.700 -0.047 0.000 0.837 215 S N -1.147 114.611 115.700 0.097 0.000 2.575 215 S HA 0.348 4.818 4.470 0.000 0.000 0.215 215 S C 1.191 175.972 174.600 0.301 0.000 0.966 215 S CA -0.345 57.969 58.200 0.191 0.000 0.911 215 S CB -0.587 62.770 63.200 0.261 0.000 0.780 215 S HN 0.161 nan 8.310 nan 0.000 0.514 216 A N 2.978 125.982 122.820 0.307 0.000 2.540 216 A HA 0.187 4.507 4.320 0.000 0.000 0.264 216 A C 1.636 179.328 177.584 0.181 0.000 1.080 216 A CA -0.258 52.008 52.037 0.381 0.000 0.776 216 A CB -0.022 19.157 19.000 0.297 0.000 1.011 216 A HN 0.301 nan 8.150 nan 0.000 0.514 217 R N 2.097 122.644 120.500 0.077 0.000 2.055 217 R HA -0.057 4.283 4.340 0.000 0.000 0.228 217 R C -0.559 175.640 176.300 -0.169 0.000 1.143 217 R CA 1.556 57.552 56.100 -0.174 0.000 0.945 217 R CB -0.255 29.811 30.300 -0.390 0.000 0.841 217 R HN 0.693 nan 8.270 nan 0.000 0.429 218 Y N -0.616 119.730 120.300 0.076 0.000 2.352 218 Y HA 0.373 4.923 4.550 0.000 0.000 0.339 218 Y C -0.356 175.610 175.900 0.109 0.000 0.992 218 Y CA -1.244 56.900 58.100 0.073 0.000 1.100 218 Y CB 2.052 40.459 38.460 -0.089 0.000 1.192 218 Y HN -0.295 nan 8.280 nan 0.000 0.458 219 V N 4.823 124.945 119.914 0.346 0.000 2.378 219 V HA 0.415 4.535 4.120 0.000 0.000 0.288 219 V C -0.612 175.639 176.094 0.261 0.000 1.016 219 V CA -0.896 61.559 62.300 0.258 0.000 0.840 219 V CB 1.451 33.403 31.823 0.215 0.000 0.994 219 V HN 0.515 nan 8.190 nan 0.000 0.431 220 V N 8.663 128.724 119.914 0.245 0.000 2.370 220 V HA 0.460 4.580 4.120 0.000 0.000 0.279 220 V C -1.833 174.452 176.094 0.318 0.000 1.029 220 V CA -1.375 61.083 62.300 0.265 0.000 0.870 220 V CB 1.758 33.668 31.823 0.144 0.000 0.984 220 V HN 0.701 nan 8.190 nan 0.000 0.451 221 P HA 0.299 nan 4.420 nan 0.000 0.310 221 P C 0.789 178.151 177.300 0.104 0.000 1.309 221 P CA -0.249 62.937 63.100 0.142 0.000 0.769 221 P CB 1.564 33.338 31.700 0.124 0.000 1.327 222 G N -1.640 107.122 108.800 -0.063 0.000 2.430 222 G HA2 -0.004 3.956 3.960 0.000 0.000 0.216 222 G HA3 -0.004 3.956 3.960 0.000 0.000 0.216 222 G C 0.407 174.944 174.900 -0.606 0.000 1.146 222 G CA 0.657 45.565 45.100 -0.320 0.000 0.793 222 G HN 0.552 nan 8.290 nan 0.000 0.537 223 H N -1.137 117.962 119.070 0.049 0.000 2.974 223 H HA 0.513 5.069 4.556 0.000 0.000 0.366 223 H C 0.521 175.872 175.328 0.037 0.000 1.155 223 H CA -0.211 55.855 56.048 0.031 0.000 1.186 223 H CB 1.525 31.298 29.762 0.019 0.000 1.799 223 H HN 0.549 nan 8.280 nan 0.000 0.541 224 G N 2.329 111.205 108.800 0.126 0.000 2.631 224 G HA2 -0.178 3.782 3.960 0.000 0.000 0.504 224 G HA3 -0.178 3.782 3.960 0.000 0.000 0.504 224 G C -1.080 173.839 174.900 0.032 0.000 1.306 224 G CA -0.799 44.342 45.100 0.068 0.000 0.897 224 G HN 0.535 nan 8.290 nan 0.000 0.520 225 D N 0.034 120.420 120.400 -0.023 0.000 2.344 225 D HA 0.538 5.178 4.640 0.000 0.000 0.244 225 D C 0.719 176.965 176.300 -0.090 0.000 1.134 225 D CA 0.524 54.452 54.000 -0.121 0.000 0.930 225 D CB 0.524 41.186 40.800 -0.230 0.000 1.175 225 D HN 0.603 nan 8.370 nan 0.000 0.437 226 Y N -1.204 119.074 120.300 -0.037 0.000 2.480 226 Y HA 0.717 5.267 4.550 0.000 0.000 0.323 226 Y C 0.649 176.553 175.900 0.008 0.000 1.267 226 Y CA -0.830 57.260 58.100 -0.017 0.000 1.336 226 Y CB 0.686 39.103 38.460 -0.072 0.000 1.361 226 Y HN 0.398 nan 8.280 nan 0.000 0.518 227 G N -0.885 108.083 108.800 0.281 0.000 2.899 227 G HA2 0.508 4.468 3.960 0.000 0.000 0.137 227 G HA3 0.508 4.468 3.960 0.000 0.000 0.137 227 G C -0.687 174.414 174.900 0.335 0.000 1.198 227 G CA -0.336 44.896 45.100 0.220 0.000 1.126 227 G HN 1.088 nan 8.290 nan 0.000 0.589 228 G N -1.416 107.510 108.800 0.211 0.000 3.209 228 G HA2 0.480 4.440 3.960 0.000 0.000 0.236 228 G HA3 0.480 4.440 3.960 0.000 0.000 0.236 228 G C 1.149 176.139 174.900 0.150 0.000 1.329 228 G CA 1.143 46.356 45.100 0.189 0.000 1.015 228 G HN 1.192 nan 8.290 nan 0.000 0.571 229 T N -0.730 113.896 114.554 0.121 0.000 3.077 229 T HA -0.090 4.260 4.350 0.000 0.000 0.269 229 T C 1.734 176.487 174.700 0.089 0.000 1.146 229 T CA 1.713 63.876 62.100 0.105 0.000 1.091 229 T CB -0.107 68.811 68.868 0.083 0.000 0.892 229 T HN 0.617 nan 8.240 nan 0.000 0.533 230 E N 1.577 121.826 120.200 0.082 0.000 2.208 230 E HA -0.084 4.266 4.350 0.000 0.000 0.193 230 E C 1.917 178.579 176.600 0.103 0.000 0.988 230 E CA 0.539 56.982 56.400 0.071 0.000 0.828 230 E CB -0.714 29.012 29.700 0.043 0.000 0.763 230 E HN 0.426 nan 8.360 nan 0.000 0.478 231 L N 1.024 122.317 121.223 0.116 0.000 2.127 231 L HA -0.156 4.184 4.340 0.000 0.000 0.211 231 L C 2.532 179.495 176.870 0.156 0.000 1.089 231 L CA 1.373 56.309 54.840 0.160 0.000 0.757 231 L CB -0.444 41.708 42.059 0.155 0.000 0.899 231 L HN 0.117 nan 8.230 nan 0.000 0.434 232 I N -1.087 119.553 120.570 0.117 0.000 2.133 232 I HA -0.266 3.905 4.170 0.000 0.000 0.238 232 I C 2.529 178.679 176.117 0.055 0.000 1.074 232 I CA 1.285 62.638 61.300 0.088 0.000 1.342 232 I CB -0.308 37.740 38.000 0.080 0.000 1.053 232 I HN 0.188 nan 8.210 nan 0.000 0.404 233 E N 0.335 120.571 120.200 0.060 0.000 2.153 233 E HA -0.300 4.051 4.350 0.000 0.000 0.194 233 E C 2.052 178.677 176.600 0.042 0.000 0.988 233 E CA 1.477 57.899 56.400 0.037 0.000 0.811 233 E CB -0.200 29.524 29.700 0.040 0.000 0.746 233 E HN 0.533 nan 8.360 nan 0.000 0.466 234 H N -0.747 118.312 119.070 -0.017 0.000 2.326 234 H HA -0.024 4.532 4.556 0.000 0.000 0.301 234 H C 1.788 177.078 175.328 -0.063 0.000 1.081 234 H CA 2.440 58.471 56.048 -0.028 0.000 1.334 234 H CB -0.479 29.277 29.762 -0.009 0.000 1.385 234 H HN 0.143 nan 8.280 nan 0.000 0.504 235 T N 0.459 114.882 114.554 -0.219 0.000 2.746 235 T HA -0.145 4.205 4.350 0.000 0.000 0.267 235 T C 1.906 176.375 174.700 -0.385 0.000 1.039 235 T CA 1.557 63.453 62.100 -0.341 0.000 1.142 235 T CB -0.185 68.593 68.868 -0.150 0.000 0.866 235 T HN 0.370 nan 8.240 nan 0.000 0.444 236 K N 1.042 121.299 120.400 -0.238 0.000 2.209 236 K HA -0.143 4.177 4.320 0.000 0.000 0.204 236 K C 2.716 179.195 176.600 -0.202 0.000 1.048 236 K CA 1.412 57.563 56.287 -0.226 0.000 0.940 236 K CB -0.205 32.229 32.500 -0.110 0.000 0.729 236 K HN 0.458 nan 8.250 nan 0.000 0.451 237 Q N 1.173 120.864 119.800 -0.182 0.000 2.020 237 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 237 Q C 2.018 177.914 176.000 -0.173 0.000 0.974 237 Q CA 1.574 57.297 55.803 -0.133 0.000 0.829 237 Q CB -0.787 nan 28.738 nan 0.000 0.894 237 Q HN 0.469 nan 8.270 nan 0.000 0.433 238 I N 0.656 121.059 120.570 -0.278 0.000 2.194 238 I HA -0.279 3.892 4.170 0.000 0.000 0.246 238 I C 2.401 178.391 176.117 -0.213 0.000 1.093 238 I CA 1.614 62.761 61.300 -0.256 0.000 1.355 238 I CB -0.369 37.416 38.000 -0.358 0.000 1.046 238 I HN 0.299 nan 8.210 nan 0.000 0.413 239 V N 0.765 120.476 119.914 -0.338 0.000 2.323 239 V HA -0.253 3.868 4.120 0.000 0.000 0.244 239 V C 1.950 177.992 176.094 -0.087 0.000 1.041 239 V CA 2.217 64.333 62.300 -0.306 0.000 1.025 239 V CB -1.001 30.454 31.823 -0.613 0.000 0.656 239 V HN 0.450 nan 8.190 nan 0.000 0.451 240 N N -0.160 118.480 118.700 -0.101 0.000 2.149 240 N HA -0.243 4.498 4.740 0.000 0.000 0.188 240 N C 2.021 177.523 175.510 -0.014 0.000 1.019 240 N CA 1.102 54.130 53.050 -0.038 0.000 0.857 240 N CB -0.142 38.318 38.487 -0.046 0.000 0.997 240 N HN 0.407 nan 8.380 nan 0.000 0.426 241 Q N 0.490 120.276 119.800 -0.022 0.000 2.119 241 Q HA -0.192 4.148 4.340 0.000 0.000 0.201 241 Q C 1.745 177.746 176.000 0.001 0.000 0.972 241 Q CA 1.396 57.190 55.803 -0.015 0.000 0.847 241 Q CB -0.295 28.431 28.738 -0.020 0.000 0.903 241 Q HN 0.545 nan 8.270 nan 0.000 0.433 242 Y N 0.770 121.027 120.300 -0.071 0.000 2.145 242 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 242 Y C 2.151 178.035 175.900 -0.026 0.000 1.145 242 Y CA 1.824 59.896 58.100 -0.046 0.000 1.148 242 Y CB -0.387 38.042 38.460 -0.052 0.000 0.981 242 Y HN 0.055 nan 8.280 nan 0.000 0.507 243 I N 0.622 121.244 120.570 0.086 0.000 2.335 243 I HA -0.286 3.884 4.170 0.000 0.000 0.251 243 I C 2.591 178.656 176.117 -0.087 0.000 1.129 243 I CA 1.866 63.175 61.300 0.016 0.000 1.402 243 I CB -0.426 37.619 38.000 0.076 0.000 1.069 243 I HN 0.445 nan 8.210 nan 0.000 0.424 244 E N 1.049 121.201 120.200 -0.081 0.000 2.086 244 E HA -0.184 4.166 4.350 0.000 0.000 0.190 244 E C 2.212 178.742 176.600 -0.117 0.000 0.975 244 E CA 1.564 57.917 56.400 -0.079 0.000 0.813 244 E CB -0.073 29.598 29.700 -0.049 0.000 0.768 244 E HN 0.465 nan 8.360 nan 0.000 0.457 245 S N 0.403 116.008 115.700 -0.159 0.000 2.400 245 S HA -0.154 4.316 4.470 0.000 0.000 0.232 245 S C 2.047 176.525 174.600 -0.203 0.000 1.025 245 S CA 1.981 60.081 58.200 -0.167 0.000 0.993 245 S CB -0.959 62.129 63.200 -0.187 0.000 0.808 245 S HN 0.389 nan 8.310 nan 0.000 0.478 246 T N -2.278 112.099 114.554 -0.296 0.000 3.105 246 T HA 0.383 4.733 4.350 0.000 0.000 0.253 246 T C 0.352 174.968 174.700 -0.141 0.000 1.047 246 T CA -0.279 61.675 62.100 -0.244 0.000 0.944 246 T CB 0.079 68.730 68.868 -0.362 0.000 1.016 246 T HN 0.182 nan 8.240 nan 0.000 0.544 247 S N 1.456 117.090 115.700 -0.111 0.000 2.328 247 S HA 0.689 5.160 4.470 0.000 0.000 0.204 247 S C 0.115 174.685 174.600 -0.050 0.000 1.475 247 S CA -0.643 57.520 58.200 -0.062 0.000 1.148 247 S CB 0.470 63.644 63.200 -0.044 0.000 1.077 247 S HN 0.899 nan 8.310 nan 0.000 0.479 248 K N 0.000 120.372 120.400 -0.046 0.000 2.780 248 K HA 0.000 4.320 4.320 0.000 0.000 0.191 248 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 248 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543