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 3g2z_1_A DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCSTSKVM DATA SEQUENCE AAAAVLKQSE TQKQLLNQPV EIKPADLVNY NPIAEKHVNG TMTLAELSAA DATA SEQUENCE ALQYSDNTAM NKLIAQLGGP GGVTAFARAI GDETFRLDRT EPTLNTAIPG DATA SEQUENCE DPRDTTTPRA MAQTLRQLTL GHALGETQRA QLVTWLKGNT TGAASIRAGL DATA SEQUENCE PTSWTAGDKT GSGXDYGTTN DIAVIWPXQG RAPLVLVTYF TQPQQNAESR DATA SEQUENCE RDVLASAARI IAEGL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.725 174.700 0.041 0.000 1.109 26 T CA 0.000 62.127 62.100 0.044 0.000 1.349 26 T CB 0.000 68.898 68.868 0.050 0.000 0.612 27 S N 1.499 117.228 115.700 0.049 0.000 2.713 27 S HA 0.807 5.278 4.470 0.000 0.000 0.283 27 S C 1.790 176.411 174.600 0.035 0.000 1.161 27 S CA -0.299 57.924 58.200 0.038 0.000 0.999 27 S CB 1.362 64.584 63.200 0.037 0.000 1.039 27 S HN 1.036 nan 8.310 nan 0.000 0.548 28 A N 0.986 123.820 122.820 0.022 0.000 1.883 28 A HA -0.012 4.309 4.320 0.000 0.000 0.217 28 A C 2.142 179.730 177.584 0.007 0.000 1.186 28 A CA 1.790 53.835 52.037 0.014 0.000 0.624 28 A CB -1.426 17.578 19.000 0.008 0.000 0.822 28 A HN 0.794 nan 8.150 nan 0.000 0.444 29 V N -0.140 119.779 119.914 0.008 0.000 2.343 29 V HA -0.326 3.794 4.120 0.000 0.000 0.247 29 V C 2.654 178.743 176.094 -0.008 0.000 1.051 29 V CA 2.321 64.619 62.300 -0.004 0.000 1.036 29 V CB -0.855 30.970 31.823 0.003 0.000 0.654 29 V HN 0.653 nan 8.190 nan 0.000 0.451 30 Q N -0.754 119.073 119.800 0.044 0.000 2.124 30 Q HA -0.274 4.067 4.340 0.000 0.000 0.202 30 Q C 2.345 178.381 176.000 0.060 0.000 0.977 30 Q CA 1.725 57.596 55.803 0.113 0.000 0.850 30 Q CB -0.147 28.712 28.738 0.201 0.000 0.901 30 Q HN 0.691 nan 8.270 nan 0.000 0.429 31 Q N 0.232 120.056 119.800 0.040 0.000 2.123 31 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 31 Q C 1.812 177.795 176.000 -0.029 0.000 0.966 31 Q CA 0.960 56.778 55.803 0.025 0.000 0.845 31 Q CB 0.145 28.899 28.738 0.028 0.000 0.907 31 Q HN 0.218 nan 8.270 nan 0.000 0.439 32 K N 0.432 120.802 120.400 -0.051 0.000 2.057 32 K HA -0.108 4.213 4.320 0.000 0.000 0.206 32 K C 2.017 178.530 176.600 -0.145 0.000 1.050 32 K CA 0.995 57.235 56.287 -0.077 0.000 0.935 32 K CB -0.091 32.370 32.500 -0.065 0.000 0.715 32 K HN 0.155 nan 8.250 nan 0.000 0.439 33 L N 0.569 121.652 121.223 -0.233 0.000 2.083 33 L HA -0.195 4.145 4.340 0.000 0.000 0.209 33 L C 2.584 179.123 176.870 -0.551 0.000 1.083 33 L CA 1.110 55.682 54.840 -0.446 0.000 0.752 33 L CB -0.605 41.054 42.059 -0.665 0.000 0.899 33 L HN 0.219 nan 8.230 nan 0.000 0.433 34 A N 0.071 122.646 122.820 -0.409 0.000 1.902 34 A HA -0.180 4.140 4.320 0.000 0.000 0.217 34 A C 2.539 180.102 177.584 -0.035 0.000 1.181 34 A CA 1.782 53.758 52.037 -0.103 0.000 0.623 34 A CB -0.670 18.407 19.000 0.127 0.000 0.818 34 A HN 0.406 nan 8.150 nan 0.000 0.443 35 A N -0.475 122.314 122.820 -0.052 0.000 1.898 35 A HA 0.006 4.327 4.320 0.000 0.000 0.216 35 A C 2.127 179.689 177.584 -0.038 0.000 1.181 35 A CA 1.673 53.693 52.037 -0.027 0.000 0.620 35 A CB -0.619 18.363 19.000 -0.030 0.000 0.819 35 A HN 0.757 nan 8.150 nan 0.000 0.442 36 L N 0.291 121.466 121.223 -0.080 0.000 2.012 36 L HA -0.182 4.159 4.340 0.000 0.000 0.210 36 L C 2.275 179.121 176.870 -0.041 0.000 1.073 36 L CA 2.847 57.637 54.840 -0.084 0.000 0.748 36 L CB -0.751 41.228 42.059 -0.133 0.000 0.891 36 L HN 0.612 nan 8.230 nan 0.000 0.431 37 E N -0.362 119.824 120.200 -0.023 0.000 2.058 37 E HA -0.329 4.022 4.350 0.000 0.000 0.194 37 E C 2.303 178.981 176.600 0.131 0.000 0.997 37 E CA 1.659 58.125 56.400 0.110 0.000 0.801 37 E CB -0.209 29.593 29.700 0.170 0.000 0.746 37 E HN 0.566 nan 8.360 nan 0.000 0.450 38 K N 0.052 120.503 120.400 0.085 0.000 2.032 38 K HA -0.130 4.191 4.320 0.000 0.000 0.209 38 K C 2.152 178.792 176.600 0.067 0.000 1.048 38 K CA 1.815 58.149 56.287 0.079 0.000 0.927 38 K CB -0.063 32.471 32.500 0.057 0.000 0.712 38 K HN 0.017 nan 8.250 nan 0.000 0.441 39 S N 0.269 115.995 115.700 0.043 0.000 2.447 39 S HA -0.102 4.368 4.470 0.000 0.000 0.233 39 S C 1.875 176.506 174.600 0.051 0.000 1.006 39 S CA 1.214 59.434 58.200 0.032 0.000 0.957 39 S CB -0.082 63.120 63.200 0.004 0.000 0.773 39 S HN 0.562 nan 8.310 nan 0.000 0.507 40 S N 0.736 116.484 115.700 0.081 0.000 2.461 40 S HA 0.248 4.718 4.470 0.000 0.000 0.228 40 S C 1.786 176.528 174.600 0.237 0.000 1.005 40 S CA 0.970 59.249 58.200 0.132 0.000 0.942 40 S CB -0.409 62.870 63.200 0.132 0.000 0.776 40 S HN 0.752 nan 8.310 nan 0.000 0.514 41 G N 0.214 109.130 108.800 0.193 0.000 2.205 41 G HA2 -0.119 3.841 3.960 0.000 0.000 0.261 41 G HA3 -0.119 3.841 3.960 0.000 0.000 0.261 41 G C 0.486 175.478 174.900 0.153 0.000 0.980 41 G CA 0.221 45.414 45.100 0.155 0.000 0.632 41 G HN 1.147 nan 8.290 nan 0.000 0.533 42 G N -0.931 108.017 108.800 0.247 0.000 3.008 42 G HA2 0.690 4.650 3.960 0.000 0.000 0.181 42 G HA3 0.690 4.650 3.960 0.000 0.000 0.181 42 G C -0.372 174.577 174.900 0.081 0.000 1.309 42 G CA -0.163 44.931 45.100 -0.011 0.000 1.009 42 G HN 0.595 nan 8.290 nan 0.000 0.584 43 R N -0.696 119.763 120.500 -0.068 0.000 2.480 43 R HA 0.580 4.921 4.340 0.000 0.000 0.306 43 R C -1.774 174.787 176.300 0.434 0.000 0.958 43 R CA -0.615 55.593 56.100 0.180 0.000 0.861 43 R CB 1.439 31.777 30.300 0.064 0.000 1.171 43 R HN 0.363 nan 8.270 nan 0.000 0.445 44 L N 3.228 124.801 121.223 0.583 0.000 2.346 44 L HA 0.763 5.103 4.340 0.000 0.000 0.276 44 L C -0.806 176.365 176.870 0.502 0.000 1.006 44 L CA -0.103 55.076 54.840 0.564 0.000 0.817 44 L CB 2.142 44.450 42.059 0.415 0.000 1.272 44 L HN 0.729 nan 8.230 nan 0.000 0.421 45 G N 4.179 113.005 108.800 0.043 0.000 2.590 45 G HA2 0.644 4.604 3.960 0.000 0.000 0.310 45 G HA3 0.644 4.604 3.960 0.000 0.000 0.310 45 G C -1.875 172.954 174.900 -0.118 0.000 1.347 45 G CA -0.439 44.594 45.100 -0.112 0.000 0.963 45 G HN 0.541 nan 8.290 nan 0.000 0.494 46 V N 0.712 120.646 119.914 0.034 0.000 2.709 46 V HA 0.854 4.975 4.120 0.000 0.000 0.308 46 V C -0.113 175.970 176.094 -0.018 0.000 1.062 46 V CA -0.776 61.510 62.300 -0.023 0.000 0.901 46 V CB 1.773 33.615 31.823 0.031 0.000 1.003 46 V HN 1.250 nan 8.190 nan 0.000 0.425 47 A N 4.423 127.196 122.820 -0.079 0.000 2.375 47 A HA 0.867 5.188 4.320 0.000 0.000 0.295 47 A C -1.477 176.069 177.584 -0.062 0.000 1.066 47 A CA -0.438 51.567 52.037 -0.053 0.000 0.722 47 A CB 1.461 20.423 19.000 -0.063 0.000 1.206 47 A HN 0.987 nan 8.150 nan 0.000 0.435 48 L N 3.377 124.577 121.223 -0.038 0.000 2.322 48 L HA 0.816 5.156 4.340 0.000 0.000 0.281 48 L C -1.184 175.660 176.870 -0.043 0.000 1.014 48 L CA -0.331 54.484 54.840 -0.043 0.000 0.815 48 L CB 1.141 43.185 42.059 -0.025 0.000 1.247 48 L HN 0.579 nan 8.230 nan 0.000 0.421 49 I N 4.210 124.743 120.570 -0.061 0.000 2.389 49 I HA 0.327 4.497 4.170 0.000 0.000 0.288 49 I C -0.941 175.128 176.117 -0.080 0.000 0.999 49 I CA -0.557 60.705 61.300 -0.063 0.000 1.129 49 I CB 1.664 39.623 38.000 -0.068 0.000 1.288 49 I HN 0.558 nan 8.210 nan 0.000 0.444 50 D N 4.612 124.972 120.400 -0.068 0.000 2.412 50 D HA 0.097 4.737 4.640 0.000 0.000 0.224 50 D C 1.212 177.462 176.300 -0.083 0.000 1.093 50 D CA -0.341 53.610 54.000 -0.082 0.000 0.850 50 D CB 1.425 42.190 40.800 -0.059 0.000 1.046 50 D HN 0.664 nan 8.370 nan 0.000 0.507 51 T N 0.942 115.432 114.554 -0.107 0.000 3.163 51 T HA 0.038 4.388 4.350 0.000 0.000 0.260 51 T C 1.715 176.371 174.700 -0.074 0.000 1.156 51 T CA 0.627 62.672 62.100 -0.092 0.000 1.072 51 T CB 0.018 68.820 68.868 -0.111 0.000 0.937 51 T HN 0.278 nan 8.240 nan 0.000 0.528 52 A N 2.738 125.513 122.820 -0.076 0.000 1.933 52 A HA -0.038 4.283 4.320 0.000 0.000 0.218 52 A C 1.918 179.477 177.584 -0.041 0.000 1.175 52 A CA 1.671 53.673 52.037 -0.059 0.000 0.628 52 A CB -0.337 18.626 19.000 -0.061 0.000 0.814 52 A HN 0.771 nan 8.150 nan 0.000 0.444 53 D N -4.840 115.536 120.400 -0.039 0.000 2.497 53 D HA 0.057 4.698 4.640 0.000 0.000 0.256 53 D C 0.130 176.414 176.300 -0.027 0.000 1.273 53 D CA 0.148 54.131 54.000 -0.028 0.000 0.812 53 D CB -0.628 40.159 40.800 -0.022 0.000 1.190 53 D HN 0.164 nan 8.370 nan 0.000 0.524 54 N N 0.572 119.251 118.700 -0.036 0.000 2.741 54 N HA -0.147 4.594 4.740 0.000 0.000 0.251 54 N C -0.251 175.242 175.510 -0.027 0.000 1.112 54 N CA 1.487 54.516 53.050 -0.034 0.000 0.750 54 N CB -2.081 36.389 38.487 -0.029 0.000 1.119 54 N HN 0.693 nan 8.380 nan 0.000 0.561 55 T N -2.066 112.473 114.554 -0.026 0.000 2.849 55 T HA 0.504 4.855 4.350 0.000 0.000 0.284 55 T C 0.237 174.925 174.700 -0.020 0.000 1.004 55 T CA -0.334 61.755 62.100 -0.018 0.000 1.021 55 T CB 2.074 70.934 68.868 -0.013 0.000 1.013 55 T HN 0.133 nan 8.240 nan 0.000 0.527 56 Q N 0.398 120.191 119.800 -0.011 0.000 2.372 56 Q HA 0.666 5.007 4.340 0.000 0.000 0.273 56 Q C -1.145 174.857 176.000 0.002 0.000 1.078 56 Q CA -1.011 54.786 55.803 -0.009 0.000 0.806 56 Q CB 2.767 31.500 28.738 -0.008 0.000 1.332 56 Q HN 0.565 nan 8.270 nan 0.000 0.435 60 Y N 3.077 123.390 120.300 0.022 0.000 2.331 60 Y HA 0.471 5.021 4.550 0.001 0.000 0.326 60 Y C 0.343 176.296 175.900 0.089 0.000 1.020 60 Y CA -0.634 57.494 58.100 0.047 0.000 1.136 60 Y CB 1.269 39.752 38.460 0.038 0.000 1.157 60 Y HN 0.593 nan 8.280 nan 0.000 0.444 61 R N 2.982 123.278 120.500 -0.340 0.000 3.416 61 R HA -0.226 4.114 4.340 0.000 0.000 0.263 61 R C 1.121 177.487 176.300 0.109 0.000 1.053 61 R CA 0.752 56.802 56.100 -0.083 0.000 0.705 61 R CB -1.642 28.700 30.300 0.070 0.000 1.124 61 R HN 1.000 nan 8.270 nan 0.000 0.444 62 G N 0.226 109.057 108.800 0.051 0.000 2.470 62 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 62 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 62 G C 0.793 175.750 174.900 0.096 0.000 1.121 62 G CA 0.819 45.963 45.100 0.074 0.000 0.766 62 G HN 0.370 nan 8.290 nan 0.000 0.553 63 D N 0.129 120.574 120.400 0.075 0.000 2.440 63 D HA 0.119 4.760 4.640 0.000 0.000 0.216 63 D C 0.294 176.633 176.300 0.065 0.000 1.150 63 D CA -0.002 54.038 54.000 0.065 0.000 0.832 63 D CB 0.651 41.468 40.800 0.027 0.000 0.992 63 D HN 0.413 nan 8.370 nan 0.000 0.502 64 E N 1.025 121.290 120.200 0.108 0.000 2.266 64 E HA 0.321 4.672 4.350 0.000 0.000 0.277 64 E C 0.210 176.850 176.600 0.068 0.000 1.018 64 E CA -0.502 55.911 56.400 0.023 0.000 0.840 64 E CB 1.905 31.567 29.700 -0.062 0.000 1.082 64 E HN -0.135 nan 8.360 nan 0.000 0.395 65 R N 1.822 122.266 120.500 -0.094 0.000 2.441 65 R HA 0.359 4.699 4.340 0.000 0.000 0.284 65 R C -0.749 175.380 176.300 -0.285 0.000 1.070 65 R CA 0.065 56.132 56.100 -0.055 0.000 1.047 65 R CB 0.469 30.718 30.300 -0.085 0.000 1.016 65 R HN 0.333 nan 8.270 nan 0.000 0.477 66 F N 2.129 122.049 119.950 -0.051 0.000 2.588 66 F HA 0.375 4.902 4.527 0.000 0.000 0.314 66 F C -2.035 173.605 175.800 -0.267 0.000 1.069 66 F CA -2.928 54.983 58.000 -0.148 0.000 0.931 66 F CB 1.801 40.713 39.000 -0.147 0.000 1.260 66 F HN 0.321 nan 8.300 nan 0.000 0.465 67 P HA 0.232 nan 4.420 nan 0.000 0.271 67 P C 0.319 177.454 177.300 -0.276 0.000 1.220 67 P CA 0.013 63.021 63.100 -0.152 0.000 0.768 67 P CB 0.625 32.264 31.700 -0.102 0.000 0.848 68 M N 1.102 120.553 119.600 -0.248 0.000 2.288 68 M HA -0.079 4.401 4.480 0.000 0.000 0.266 68 M C 0.941 177.169 176.300 -0.119 0.000 1.072 68 M CA 0.844 55.993 55.300 -0.251 0.000 1.132 68 M CB -0.626 31.921 32.600 -0.087 0.000 1.386 68 M HN 0.423 nan 8.290 nan 0.000 0.432 69 C N -0.849 118.406 119.300 -0.075 0.000 0.168 69 C HA -0.278 4.182 4.460 0.000 0.000 0.017 69 C C 2.147 177.152 174.990 0.024 0.000 0.171 69 C CA 0.664 59.670 59.018 -0.020 0.000 0.499 69 C CB -1.817 25.914 27.740 -0.016 0.000 3.212 69 C HN 0.550 nan 8.230 nan 0.000 1.118 70 S N 0.979 116.703 115.700 0.039 0.000 2.547 70 S HA -0.101 4.369 4.470 0.000 0.000 0.235 70 S C 1.712 176.371 174.600 0.099 0.000 0.980 70 S CA 1.634 59.874 58.200 0.066 0.000 0.941 70 S CB -0.499 62.735 63.200 0.056 0.000 0.763 70 S HN 0.981 nan 8.310 nan 0.000 0.532 71 T N 0.499 115.127 114.554 0.122 0.000 2.929 71 T HA -0.099 4.251 4.350 0.000 0.000 0.271 71 T C 1.878 176.704 174.700 0.210 0.000 1.085 71 T CA 1.333 63.542 62.100 0.181 0.000 1.125 71 T CB -0.589 68.448 68.868 0.281 0.000 0.874 71 T HN 0.471 nan 8.240 nan 0.000 0.494 72 S N 1.549 117.371 115.700 0.204 0.000 2.469 72 S HA -0.041 4.429 4.470 0.000 0.000 0.238 72 S C 1.874 176.615 174.600 0.235 0.000 0.998 72 S CA 0.575 58.953 58.200 0.297 0.000 0.957 72 S CB -0.510 62.826 63.200 0.227 0.000 0.764 72 S HN 0.617 nan 8.310 nan 0.000 0.514 73 K N 0.869 121.361 120.400 0.153 0.000 2.209 73 K HA -0.001 4.319 4.320 0.000 0.000 0.204 73 K C 1.910 178.568 176.600 0.096 0.000 1.048 73 K CA 1.232 57.582 56.287 0.104 0.000 0.940 73 K CB -0.470 32.073 32.500 0.072 0.000 0.729 73 K HN 0.291 nan 8.250 nan 0.000 0.451 74 V N 1.127 121.115 119.914 0.124 0.000 2.343 74 V HA -0.263 3.858 4.120 0.000 0.000 0.247 74 V C 2.247 178.405 176.094 0.107 0.000 1.051 74 V CA 1.654 64.026 62.300 0.119 0.000 1.036 74 V CB -0.319 31.583 31.823 0.132 0.000 0.654 74 V HN 0.328 nan 8.190 nan 0.000 0.451 75 M N 0.550 120.213 119.600 0.106 0.000 2.159 75 M HA -0.056 4.424 4.480 0.000 0.000 0.263 75 M C 2.029 178.345 176.300 0.026 0.000 1.063 75 M CA 2.079 57.401 55.300 0.038 0.000 1.110 75 M CB -0.636 31.818 32.600 -0.244 0.000 1.374 75 M HN 0.274 nan 8.290 nan 0.000 0.411 76 A N -0.464 122.388 122.820 0.053 0.000 1.873 76 A HA 0.073 4.393 4.320 0.000 0.000 0.215 76 A C 2.342 179.891 177.584 -0.058 0.000 1.186 76 A CA 1.864 53.904 52.037 0.006 0.000 0.616 76 A CB -1.397 17.632 19.000 0.049 0.000 0.823 76 A HN 0.590 nan 8.150 nan 0.000 0.442 77 A N -0.099 122.708 122.820 -0.021 0.000 1.902 77 A HA 0.154 4.474 4.320 0.000 0.000 0.217 77 A C 2.491 180.073 177.584 -0.003 0.000 1.181 77 A CA 2.106 54.136 52.037 -0.012 0.000 0.623 77 A CB -0.997 18.008 19.000 0.007 0.000 0.818 77 A HN 1.059 nan 8.150 nan 0.000 0.443 78 A N -0.218 122.587 122.820 -0.025 0.000 1.933 78 A HA 0.182 4.502 4.320 0.000 0.000 0.218 78 A C 2.469 179.729 177.584 -0.541 0.000 1.175 78 A CA 1.967 53.955 52.037 -0.082 0.000 0.628 78 A CB -0.910 18.162 19.000 0.120 0.000 0.814 78 A HN 1.033 nan 8.150 nan 0.000 0.444 79 A N -0.562 121.726 122.820 -0.886 0.000 1.933 79 A HA 0.018 4.339 4.320 0.000 0.000 0.218 79 A C 2.203 179.461 177.584 -0.543 0.000 1.175 79 A CA 1.731 52.988 52.037 -1.300 0.000 0.628 79 A CB -0.823 17.696 19.000 -0.801 0.000 0.814 79 A HN 0.374 nan 8.150 nan 0.000 0.444 80 V N 0.068 119.814 119.914 -0.280 0.000 2.358 80 V HA -0.235 3.885 4.120 0.000 0.000 0.246 80 V C 2.539 178.590 176.094 -0.071 0.000 1.047 80 V CA 1.794 64.021 62.300 -0.122 0.000 1.035 80 V CB -0.763 31.029 31.823 -0.052 0.000 0.658 80 V HN 0.564 nan 8.190 nan 0.000 0.452 81 L N -0.022 121.173 121.223 -0.047 0.000 2.042 81 L HA -0.228 4.112 4.340 0.000 0.000 0.210 81 L C 2.637 179.488 176.870 -0.032 0.000 1.076 81 L CA 1.788 56.631 54.840 0.005 0.000 0.749 81 L CB -0.577 41.513 42.059 0.051 0.000 0.893 81 L HN 0.300 nan 8.230 nan 0.000 0.432 82 K N 0.433 120.769 120.400 -0.107 0.000 2.063 82 K HA -0.214 4.106 4.320 0.000 0.000 0.208 82 K C 2.061 178.652 176.600 -0.015 0.000 1.048 82 K CA 1.636 57.905 56.287 -0.030 0.000 0.928 82 K CB -0.244 32.251 32.500 -0.007 0.000 0.713 82 K HN 0.295 nan 8.250 nan 0.000 0.442 83 Q N -0.153 119.615 119.800 -0.054 0.000 2.124 83 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 83 Q C 1.961 177.960 176.000 -0.003 0.000 0.977 83 Q CA 1.779 57.570 55.803 -0.020 0.000 0.850 83 Q CB -0.204 28.515 28.738 -0.032 0.000 0.901 83 Q HN 0.559 nan 8.270 nan 0.000 0.429 84 S N 0.307 116.006 115.700 -0.002 0.000 2.474 84 S HA -0.140 4.331 4.470 0.000 0.000 0.235 84 S C 1.444 176.049 174.600 0.010 0.000 0.997 84 S CA 0.834 59.039 58.200 0.009 0.000 0.949 84 S CB -0.093 63.118 63.200 0.019 0.000 0.766 84 S HN 0.332 nan 8.310 nan 0.000 0.517 85 E N 1.103 121.311 120.200 0.013 0.000 2.204 85 E HA -0.091 4.259 4.350 0.000 0.000 0.195 85 E C 1.667 178.276 176.600 0.015 0.000 0.990 85 E CA 1.553 57.963 56.400 0.017 0.000 0.821 85 E CB -0.195 29.523 29.700 0.029 0.000 0.750 85 E HN 0.931 nan 8.360 nan 0.000 0.477 86 T N -2.739 111.824 114.554 0.015 0.000 3.044 86 T HA 0.155 4.505 4.350 0.000 0.000 0.260 86 T C 0.514 175.220 174.700 0.010 0.000 1.019 86 T CA -0.340 61.768 62.100 0.013 0.000 0.921 86 T CB 0.393 69.271 68.868 0.017 0.000 1.053 86 T HN -0.102 nan 8.240 nan 0.000 0.533 87 Q N 1.092 120.898 119.800 0.009 0.000 2.616 87 Q HA 0.380 4.720 4.340 0.000 0.000 0.250 87 Q C 0.595 176.600 176.000 0.008 0.000 0.991 87 Q CA -0.411 55.397 55.803 0.008 0.000 0.707 87 Q CB 1.979 30.722 28.738 0.008 0.000 1.247 87 Q HN 0.239 nan 8.270 nan 0.000 0.491 88 K N 1.199 121.603 120.400 0.007 0.000 2.160 88 K HA -0.197 4.124 4.320 0.000 0.000 0.206 88 K C 1.206 177.811 176.600 0.007 0.000 1.047 88 K CA 1.632 57.922 56.287 0.005 0.000 0.930 88 K CB 0.454 32.956 32.500 0.003 0.000 0.720 88 K HN 0.360 nan 8.250 nan 0.000 0.450 89 Q N 0.138 119.943 119.800 0.008 0.000 2.319 89 Q HA 0.024 4.365 4.340 0.000 0.000 0.202 89 Q C 1.575 177.583 176.000 0.014 0.000 0.896 89 Q CA 0.067 55.876 55.803 0.010 0.000 0.942 89 Q CB 0.348 29.090 28.738 0.007 0.000 1.083 89 Q HN 0.265 nan 8.270 nan 0.000 0.510 90 L N 0.418 121.650 121.223 0.015 0.000 2.042 90 L HA -0.157 4.184 4.340 0.000 0.000 0.210 90 L C 1.766 178.652 176.870 0.026 0.000 1.076 90 L CA 1.660 56.510 54.840 0.017 0.000 0.749 90 L CB -0.446 41.622 42.059 0.015 0.000 0.893 90 L HN 0.197 nan 8.230 nan 0.000 0.432 91 L N -0.347 120.901 121.223 0.041 0.000 2.362 91 L HA -0.132 4.208 4.340 0.000 0.000 0.219 91 L C 1.374 178.274 176.870 0.050 0.000 1.134 91 L CA 0.482 55.362 54.840 0.067 0.000 0.807 91 L CB -0.628 41.496 42.059 0.109 0.000 0.927 91 L HN 0.380 nan 8.230 nan 0.000 0.447 92 N N -0.547 118.171 118.700 0.030 0.000 2.336 92 N HA 0.019 4.759 4.740 0.000 0.000 0.189 92 N C 0.202 175.716 175.510 0.007 0.000 1.113 92 N CA 0.200 53.261 53.050 0.018 0.000 0.858 92 N CB 0.202 38.697 38.487 0.015 0.000 0.970 92 N HN 0.413 nan 8.380 nan 0.000 0.471 93 Q N 1.998 121.802 119.800 0.008 0.000 2.297 93 Q HA 0.149 4.489 4.340 0.000 0.000 0.267 93 Q C -2.168 173.828 176.000 -0.007 0.000 1.006 93 Q CA -1.324 54.479 55.803 0.001 0.000 0.896 93 Q CB 0.719 29.459 28.738 0.002 0.000 1.186 93 Q HN 0.170 nan 8.270 nan 0.000 0.392 94 P HA 0.143 nan 4.420 nan 0.000 0.278 94 P C -0.902 176.389 177.300 -0.016 0.000 1.238 94 P CA -0.211 62.878 63.100 -0.018 0.000 0.794 94 P CB 1.082 32.772 31.700 -0.016 0.000 0.955 95 V N 2.589 122.490 119.914 -0.022 0.000 2.577 95 V HA 0.215 4.335 4.120 0.000 0.000 0.303 95 V C 0.353 176.438 176.094 -0.015 0.000 1.042 95 V CA -0.743 61.548 62.300 -0.016 0.000 0.872 95 V CB 1.653 33.465 31.823 -0.018 0.000 0.998 95 V HN 0.495 nan 8.190 nan 0.000 0.423 96 E N 4.515 124.711 120.200 -0.007 0.000 2.376 96 E HA 0.239 4.589 4.350 0.000 0.000 0.266 96 E C -0.875 175.726 176.600 0.001 0.000 1.009 96 E CA -0.158 56.241 56.400 -0.002 0.000 0.902 96 E CB 0.877 30.577 29.700 0.000 0.000 0.972 96 E HN 0.350 nan 8.360 nan 0.000 0.439 97 I N 3.783 124.358 120.570 0.007 0.000 2.354 97 I HA 0.241 4.412 4.170 0.000 0.000 0.286 97 I C 0.279 176.403 176.117 0.011 0.000 1.007 97 I CA -0.401 60.906 61.300 0.012 0.000 1.167 97 I CB 0.828 38.844 38.000 0.027 0.000 1.320 97 I HN 0.304 nan 8.210 nan 0.000 0.458 98 K N 6.961 127.364 120.400 0.006 0.000 2.118 98 K HA 0.411 4.731 4.320 0.000 0.000 0.254 98 K C -1.656 174.944 176.600 0.001 0.000 0.961 98 K CA -1.545 54.744 56.287 0.003 0.000 0.876 98 K CB 1.918 34.420 32.500 0.003 0.000 1.077 98 K HN 0.102 nan 8.250 nan 0.000 0.440 99 P HA -0.211 nan 4.420 nan 0.000 0.216 99 P C 0.751 178.049 177.300 -0.003 0.000 1.150 99 P CA 1.292 64.389 63.100 -0.005 0.000 0.843 99 P CB 0.174 31.870 31.700 -0.006 0.000 0.787 100 A N -0.556 122.264 122.820 -0.000 0.000 2.121 100 A HA -0.160 4.160 4.320 0.000 0.000 0.218 100 A C 1.732 179.318 177.584 0.003 0.000 1.154 100 A CA 1.537 53.575 52.037 0.002 0.000 0.679 100 A CB -1.048 17.953 19.000 0.002 0.000 0.795 100 A HN 0.095 nan 8.150 nan 0.000 0.458 101 D N -0.130 120.272 120.400 0.003 0.000 2.277 101 D HA 0.040 4.680 4.640 0.000 0.000 0.208 101 D C 0.611 176.915 176.300 0.005 0.000 0.962 101 D CA 0.298 54.301 54.000 0.005 0.000 0.865 101 D CB -0.216 40.587 40.800 0.005 0.000 0.939 101 D HN 0.395 nan 8.370 nan 0.000 0.510 102 L N 1.700 122.924 121.223 0.001 0.000 2.455 102 L HA 0.055 4.395 4.340 0.000 0.000 0.272 102 L C 1.127 178.002 176.870 0.008 0.000 1.174 102 L CA -0.389 54.450 54.840 -0.001 0.000 0.869 102 L CB 0.718 42.770 42.059 -0.011 0.000 1.130 102 L HN -0.125 nan 8.230 nan 0.000 0.474 103 V N 0.847 120.771 119.914 0.017 0.000 6.113 103 V HA 0.337 4.458 4.120 0.000 0.000 0.273 103 V C 1.055 177.175 176.094 0.044 0.000 1.580 103 V CA 0.008 62.327 62.300 0.031 0.000 0.634 103 V CB 0.559 32.405 31.823 0.039 0.000 1.447 103 V HN 0.838 nan 8.190 nan 0.000 0.389 104 N N -1.104 117.640 118.700 0.073 0.000 2.353 104 N HA 0.070 4.810 4.740 0.000 0.000 0.185 104 N C -0.281 175.343 175.510 0.189 0.000 1.098 104 N CA 0.481 53.590 53.050 0.100 0.000 0.872 104 N CB 0.276 38.815 38.487 0.088 0.000 0.970 104 N HN 0.863 nan 8.380 nan 0.000 0.467 105 Y N 0.711 121.019 120.300 0.013 0.000 2.278 105 Y HA 0.308 4.858 4.550 0.000 0.000 0.328 105 Y C -1.449 174.461 175.900 0.018 0.000 1.166 105 Y CA -0.862 57.248 58.100 0.018 0.000 1.211 105 Y CB 0.618 39.093 38.460 0.026 0.000 1.167 105 Y HN -0.032 nan 8.280 nan 0.000 0.434 106 N N 7.214 125.710 118.700 -0.340 0.000 2.646 106 N HA 0.141 4.882 4.740 0.000 0.000 0.303 106 N C -2.587 172.748 175.510 -0.292 0.000 1.921 106 N CA -1.049 51.866 53.050 -0.226 0.000 0.872 106 N CB 1.066 39.490 38.487 -0.105 0.000 1.327 106 N HN 0.457 nan 8.380 nan 0.000 0.492 107 P HA -0.057 nan 4.420 nan 0.000 0.219 107 P C 1.240 178.377 177.300 -0.271 0.000 1.146 107 P CA 0.848 63.737 63.100 -0.353 0.000 0.808 107 P CB 0.627 32.114 31.700 -0.355 0.000 0.779 108 I N -0.485 119.944 120.570 -0.236 0.000 2.729 108 I HA 0.079 4.250 4.170 0.000 0.000 0.256 108 I C 2.524 178.604 176.117 -0.062 0.000 1.115 108 I CA 0.768 61.960 61.300 -0.181 0.000 1.446 108 I CB -1.979 35.917 38.000 -0.173 0.000 1.176 108 I HN -0.124 nan 8.210 nan 0.000 0.446 109 A N 1.719 124.514 122.820 -0.042 0.000 1.972 109 A HA -0.215 4.105 4.320 0.000 0.000 0.219 109 A C 2.148 179.712 177.584 -0.033 0.000 1.169 109 A CA 1.792 53.837 52.037 0.013 0.000 0.635 109 A CB -0.828 18.169 19.000 -0.006 0.000 0.810 109 A HN 0.666 nan 8.150 nan 0.000 0.446 110 E N 0.219 120.362 120.200 -0.096 0.000 2.265 110 E HA -0.199 4.152 4.350 0.000 0.000 0.196 110 E C 1.544 178.054 176.600 -0.150 0.000 0.996 110 E CA 1.295 57.632 56.400 -0.105 0.000 0.832 110 E CB -0.268 29.365 29.700 -0.112 0.000 0.756 110 E HN 0.605 nan 8.360 nan 0.000 0.491 111 K N -0.179 120.068 120.400 -0.256 0.000 2.366 111 K HA -0.029 4.291 4.320 0.000 0.000 0.198 111 K C 0.670 176.954 176.600 -0.527 0.000 1.044 111 K CA 0.992 57.022 56.287 -0.429 0.000 0.973 111 K CB 0.040 32.177 32.500 -0.605 0.000 0.767 111 K HN 0.401 nan 8.250 nan 0.000 0.475 112 H N -0.801 118.235 119.070 -0.057 0.000 2.674 112 H HA 0.136 4.693 4.556 0.001 0.000 0.274 112 H C -0.212 175.095 175.328 -0.036 0.000 1.121 112 H CA -0.494 55.527 56.048 -0.044 0.000 1.132 112 H CB 0.829 30.563 29.762 -0.047 0.000 1.606 112 H HN -0.145 nan 8.280 nan 0.000 0.558 113 V N 1.956 121.883 119.914 0.022 0.000 2.788 113 V HA -0.135 3.986 4.120 0.000 0.000 0.307 113 V C 0.517 176.618 176.094 0.012 0.000 1.069 113 V CA 0.498 62.804 62.300 0.010 0.000 1.173 113 V CB 0.202 32.016 31.823 -0.016 0.000 0.925 113 V HN 0.841 nan 8.190 nan 0.000 0.492 114 N N 3.027 121.733 118.700 0.012 0.000 2.828 114 N HA -0.157 4.583 4.740 0.000 0.000 0.248 114 N C 0.158 175.678 175.510 0.017 0.000 1.044 114 N CA 1.368 54.424 53.050 0.010 0.000 0.851 114 N CB -1.265 37.224 38.487 0.003 0.000 1.136 114 N HN 0.994 nan 8.380 nan 0.000 0.572 115 G N -1.222 107.596 108.800 0.031 0.000 3.252 115 G HA2 0.736 4.696 3.960 0.000 0.000 0.181 115 G HA3 0.736 4.696 3.960 0.000 0.000 0.181 115 G C -0.418 174.496 174.900 0.023 0.000 1.187 115 G CA 0.505 45.625 45.100 0.033 0.000 0.886 115 G HN 0.346 nan 8.290 nan 0.000 0.615 116 T N -2.592 111.967 114.554 0.008 0.000 2.906 116 T HA 0.753 5.103 4.350 0.000 0.000 0.295 116 T C -0.600 174.051 174.700 -0.082 0.000 1.075 116 T CA -0.669 61.417 62.100 -0.023 0.000 1.005 116 T CB 1.999 70.852 68.868 -0.024 0.000 1.136 116 T HN 0.415 nan 8.240 nan 0.000 0.498 117 M N 1.994 121.537 119.600 -0.095 0.000 2.518 117 M HA 0.477 4.957 4.480 0.000 0.000 0.300 117 M C 0.285 176.529 176.300 -0.092 0.000 1.175 117 M CA -0.862 54.344 55.300 -0.157 0.000 0.890 117 M CB 2.832 35.326 32.600 -0.176 0.000 1.710 117 M HN 1.001 nan 8.290 nan 0.000 0.453 118 T N -1.064 113.439 114.554 -0.085 0.000 2.788 118 T HA 0.386 4.736 4.350 0.000 0.000 0.287 118 T C 1.018 175.698 174.700 -0.033 0.000 1.007 118 T CA -0.705 61.370 62.100 -0.041 0.000 1.005 118 T CB 0.689 69.545 68.868 -0.019 0.000 1.012 118 T HN 0.652 nan 8.240 nan 0.000 0.530 119 L N 0.965 122.182 121.223 -0.010 0.000 2.131 119 L HA -0.013 4.328 4.340 0.000 0.000 0.210 119 L C 3.120 179.993 176.870 0.005 0.000 1.092 119 L CA 1.441 56.277 54.840 -0.007 0.000 0.759 119 L CB -0.945 41.119 42.059 0.008 0.000 0.903 119 L HN 0.958 nan 8.230 nan 0.000 0.435 120 A N -0.050 122.809 122.820 0.065 0.000 1.873 120 A HA -0.213 4.107 4.320 0.000 0.000 0.215 120 A C 2.172 179.768 177.584 0.020 0.000 1.186 120 A CA 1.561 53.694 52.037 0.160 0.000 0.616 120 A CB -0.385 18.761 19.000 0.244 0.000 0.823 120 A HN 0.431 nan 8.150 nan 0.000 0.442 121 E N -0.264 119.928 120.200 -0.014 0.000 2.110 121 E HA -0.155 4.195 4.350 0.000 0.000 0.193 121 E C 1.933 178.460 176.600 -0.120 0.000 0.988 121 E CA 1.181 57.541 56.400 -0.066 0.000 0.804 121 E CB -0.284 29.352 29.700 -0.108 0.000 0.745 121 E HN 0.626 nan 8.360 nan 0.000 0.458 122 L N 0.540 121.692 121.223 -0.118 0.000 2.056 122 L HA -0.147 4.193 4.340 0.000 0.000 0.207 122 L C 2.532 179.283 176.870 -0.198 0.000 1.078 122 L CA 0.769 55.537 54.840 -0.120 0.000 0.749 122 L CB -0.215 41.794 42.059 -0.083 0.000 0.901 122 L HN 0.024 nan 8.230 nan 0.000 0.433 123 S N 0.033 115.548 115.700 -0.308 0.000 2.356 123 S HA -0.201 4.270 4.470 0.000 0.000 0.223 123 S C 2.214 176.317 174.600 -0.830 0.000 1.032 123 S CA 1.307 59.160 58.200 -0.579 0.000 1.005 123 S CB -0.375 62.336 63.200 -0.816 0.000 0.867 123 S HN 0.498 nan 8.310 nan 0.000 0.449 124 A N 1.550 123.839 122.820 -0.886 0.000 1.902 124 A HA 0.106 4.427 4.320 0.000 0.000 0.217 124 A C 2.357 179.814 177.584 -0.211 0.000 1.181 124 A CA 1.742 53.359 52.037 -0.700 0.000 0.623 124 A CB -1.096 17.725 19.000 -0.298 0.000 0.818 124 A HN 0.516 nan 8.150 nan 0.000 0.443 125 A N -0.141 122.616 122.820 -0.105 0.000 1.902 125 A HA 0.174 4.494 4.320 0.000 0.000 0.217 125 A C 2.520 180.142 177.584 0.063 0.000 1.181 125 A CA 2.100 54.168 52.037 0.053 0.000 0.623 125 A CB -1.051 17.936 19.000 -0.021 0.000 0.818 125 A HN 1.037 nan 8.150 nan 0.000 0.443 126 A N -0.274 122.520 122.820 -0.043 0.000 1.877 126 A HA -0.056 4.265 4.320 0.000 0.000 0.216 126 A C 2.206 179.786 177.584 -0.007 0.000 1.186 126 A CA 1.615 53.643 52.037 -0.015 0.000 0.620 126 A CB -0.613 18.354 19.000 -0.055 0.000 0.822 126 A HN 0.467 nan 8.150 nan 0.000 0.443 127 L N -1.328 119.840 121.223 -0.092 0.000 2.095 127 L HA -0.158 4.182 4.340 0.000 0.000 0.204 127 L C 2.768 179.622 176.870 -0.027 0.000 1.080 127 L CA 1.366 56.175 54.840 -0.052 0.000 0.759 127 L CB -0.442 41.563 42.059 -0.090 0.000 0.914 127 L HN 0.471 nan 8.230 nan 0.000 0.439 128 Q N -1.732 118.033 119.800 -0.058 0.000 2.376 128 Q HA -0.023 4.317 4.340 0.000 0.000 0.206 128 Q C 0.986 176.748 176.000 -0.397 0.000 0.921 128 Q CA 0.820 56.513 55.803 -0.183 0.000 0.911 128 Q CB 0.437 29.056 28.738 -0.199 0.000 1.032 128 Q HN 0.506 nan 8.270 nan 0.000 0.510 129 Y N -1.367 118.955 120.300 0.037 0.000 2.471 129 Y HA 0.244 4.794 4.550 0.000 0.000 0.249 129 Y C 0.741 176.740 175.900 0.165 0.000 1.116 129 Y CA -0.222 57.928 58.100 0.084 0.000 1.240 129 Y CB 1.267 39.751 38.460 0.040 0.000 1.251 129 Y HN -0.181 nan 8.280 nan 0.000 0.527 130 S N 1.388 117.222 115.700 0.223 0.000 3.635 130 S HA -0.208 4.263 4.470 0.000 0.000 0.328 130 S C -0.236 174.549 174.600 0.307 0.000 1.135 130 S CA 0.581 58.912 58.200 0.218 0.000 0.942 130 S CB -1.253 62.052 63.200 0.176 0.000 0.930 130 S HN 0.570 nan 8.310 nan 0.000 0.512 131 D N 0.826 121.357 120.400 0.217 0.000 2.382 131 D HA 0.142 4.782 4.640 0.000 0.000 0.259 131 D C 1.196 177.566 176.300 0.116 0.000 1.224 131 D CA -0.110 53.971 54.000 0.134 0.000 0.894 131 D CB 0.402 41.224 40.800 0.037 0.000 1.127 131 D HN 0.335 nan 8.370 nan 0.000 0.487 132 N N 2.045 120.829 118.700 0.141 0.000 2.300 132 N HA -0.091 4.649 4.740 0.000 0.000 0.179 132 N C 1.524 177.070 175.510 0.058 0.000 1.016 132 N CA 0.773 53.888 53.050 0.108 0.000 0.876 132 N CB -0.020 38.546 38.487 0.133 0.000 0.979 132 N HN 0.420 nan 8.380 nan 0.000 0.432 133 T N 0.832 115.409 114.554 0.037 0.000 2.746 133 T HA -0.044 4.306 4.350 0.000 0.000 0.267 133 T C 1.957 176.663 174.700 0.011 0.000 1.039 133 T CA 1.290 63.400 62.100 0.018 0.000 1.142 133 T CB -0.303 68.567 68.868 0.003 0.000 0.866 133 T HN 0.299 nan 8.240 nan 0.000 0.444 134 A N 1.607 124.431 122.820 0.006 0.000 1.908 134 A HA -0.136 4.185 4.320 0.000 0.000 0.218 134 A C 2.256 179.835 177.584 -0.007 0.000 1.181 134 A CA 2.079 54.110 52.037 -0.010 0.000 0.627 134 A CB -0.723 18.263 19.000 -0.023 0.000 0.818 134 A HN 0.438 nan 8.150 nan 0.000 0.445 135 M N 0.591 120.199 119.600 0.014 0.000 2.108 135 M HA -0.146 4.334 4.480 0.000 0.000 0.261 135 M C 1.373 177.686 176.300 0.022 0.000 1.066 135 M CA 2.052 57.365 55.300 0.022 0.000 1.107 135 M CB -0.845 31.781 32.600 0.045 0.000 1.356 135 M HN 0.388 nan 8.290 nan 0.000 0.406 136 N N 0.228 118.943 118.700 0.024 0.000 2.223 136 N HA -0.133 4.607 4.740 0.000 0.000 0.185 136 N C 1.492 177.010 175.510 0.014 0.000 1.016 136 N CA 1.104 54.167 53.050 0.022 0.000 0.863 136 N CB -0.321 38.179 38.487 0.022 0.000 0.983 136 N HN 0.361 nan 8.380 nan 0.000 0.429 137 K N 0.891 121.294 120.400 0.005 0.000 2.097 137 K HA 0.056 4.377 4.320 0.000 0.000 0.205 137 K C 2.143 178.740 176.600 -0.006 0.000 1.050 137 K CA 0.394 56.679 56.287 -0.003 0.000 0.938 137 K CB -0.550 31.943 32.500 -0.011 0.000 0.718 137 K HN 0.265 nan 8.250 nan 0.000 0.442 138 L N 0.481 121.699 121.223 -0.010 0.000 2.046 138 L HA -0.128 4.212 4.340 0.000 0.000 0.208 138 L C 2.437 179.308 176.870 0.002 0.000 1.077 138 L CA 1.066 55.898 54.840 -0.014 0.000 0.747 138 L CB -0.534 41.512 42.059 -0.023 0.000 0.896 138 L HN 0.044 nan 8.230 nan 0.000 0.432 139 I N 0.170 120.751 120.570 0.018 0.000 2.208 139 I HA -0.294 3.876 4.170 0.000 0.000 0.245 139 I C 2.835 178.967 176.117 0.025 0.000 1.097 139 I CA 1.241 62.561 61.300 0.033 0.000 1.363 139 I CB -0.481 37.545 38.000 0.044 0.000 1.051 139 I HN 0.208 nan 8.210 nan 0.000 0.413 140 A N 0.253 123.083 122.820 0.017 0.000 1.933 140 A HA -0.287 4.033 4.320 0.000 0.000 0.218 140 A C 2.239 179.829 177.584 0.011 0.000 1.175 140 A CA 1.934 53.980 52.037 0.015 0.000 0.628 140 A CB -0.619 18.387 19.000 0.011 0.000 0.814 140 A HN 0.452 nan 8.150 nan 0.000 0.444 141 Q N -0.016 119.786 119.800 0.004 0.000 2.291 141 Q HA -0.011 4.330 4.340 0.000 0.000 0.206 141 Q C 1.364 177.364 176.000 0.000 0.000 0.976 141 Q CA 1.493 57.295 55.803 -0.001 0.000 0.875 141 Q CB -0.520 28.212 28.738 -0.009 0.000 0.927 141 Q HN 0.642 nan 8.270 nan 0.000 0.450 142 L N -1.529 119.697 121.223 0.006 0.000 2.607 142 L HA 0.361 4.701 4.340 0.000 0.000 0.228 142 L C 1.101 177.989 176.870 0.029 0.000 1.123 142 L CA 0.323 55.171 54.840 0.013 0.000 0.890 142 L CB 0.133 42.200 42.059 0.014 0.000 1.103 142 L HN 0.411 nan 8.230 nan 0.000 0.468 143 G N -0.275 108.540 108.800 0.026 0.000 2.141 143 G HA2 0.001 3.961 3.960 0.000 0.000 0.231 143 G HA3 0.001 3.961 3.960 0.000 0.000 0.231 143 G C 0.513 175.433 174.900 0.034 0.000 0.984 143 G CA -0.098 45.019 45.100 0.029 0.000 0.660 143 G HN 0.855 nan 8.290 nan 0.000 0.525 144 G N -1.742 107.081 108.800 0.038 0.000 2.479 144 G HA2 0.331 4.291 3.960 0.000 0.000 0.686 144 G HA3 0.331 4.291 3.960 0.000 0.000 0.686 144 G C -1.190 173.746 174.900 0.061 0.000 1.295 144 G CA 0.158 45.283 45.100 0.043 0.000 0.922 144 G HN 0.431 nan 8.290 nan 0.000 0.582 145 P HA -0.062 nan 4.420 nan 0.000 0.216 145 P C 2.066 179.433 177.300 0.112 0.000 1.150 145 P CA 2.391 65.541 63.100 0.085 0.000 0.843 145 P CB -0.095 31.639 31.700 0.056 0.000 0.787 146 G N -0.668 108.184 108.800 0.087 0.000 2.448 146 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 146 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 146 G C 1.728 176.694 174.900 0.111 0.000 1.127 146 G CA 0.826 45.983 45.100 0.094 0.000 0.766 146 G HN 0.377 nan 8.290 nan 0.000 0.552 147 G N 0.389 109.249 108.800 0.100 0.000 2.422 147 G HA2 -0.085 3.876 3.960 0.000 0.000 0.218 147 G HA3 -0.085 3.876 3.960 0.000 0.000 0.218 147 G C 1.704 176.688 174.900 0.139 0.000 1.140 147 G CA 1.123 46.283 45.100 0.101 0.000 0.775 147 G HN 0.320 nan 8.290 nan 0.000 0.545 148 V N 0.994 121.007 119.914 0.165 0.000 2.323 148 V HA -0.147 3.973 4.120 0.000 0.000 0.244 148 V C 3.102 179.359 176.094 0.272 0.000 1.041 148 V CA 2.240 64.668 62.300 0.215 0.000 1.025 148 V CB -1.027 30.955 31.823 0.264 0.000 0.656 148 V HN 0.349 nan 8.190 nan 0.000 0.451 149 T N 0.813 115.573 114.554 0.343 0.000 2.720 149 T HA -0.195 4.155 4.350 0.000 0.000 0.268 149 T C 2.089 176.903 174.700 0.189 0.000 1.037 149 T CA 1.716 64.029 62.100 0.355 0.000 1.144 149 T CB -0.476 68.556 68.868 0.273 0.000 0.864 149 T HN 0.568 nan 8.240 nan 0.000 0.444 150 A N 1.052 123.965 122.820 0.156 0.000 1.933 150 A HA -0.047 4.273 4.320 0.000 0.000 0.218 150 A C 2.006 179.656 177.584 0.109 0.000 1.175 150 A CA 1.399 53.503 52.037 0.113 0.000 0.628 150 A CB -0.942 18.121 19.000 0.106 0.000 0.814 150 A HN 0.494 nan 8.150 nan 0.000 0.444 151 F N 1.105 121.053 119.950 -0.003 0.000 2.134 151 F HA -0.040 4.487 4.527 0.000 0.000 0.299 151 F C 2.490 178.245 175.800 -0.076 0.000 1.097 151 F CA 1.012 58.990 58.000 -0.037 0.000 1.264 151 F CB -0.626 38.344 39.000 -0.050 0.000 1.001 151 F HN 0.255 nan 8.300 nan 0.000 0.479 152 A N 1.228 123.907 122.820 -0.236 0.000 1.892 152 A HA -0.239 4.081 4.320 0.000 0.000 0.218 152 A C 2.354 179.788 177.584 -0.250 0.000 1.188 152 A CA 1.919 53.737 52.037 -0.365 0.000 0.631 152 A CB -0.717 18.101 19.000 -0.303 0.000 0.822 152 A HN 0.374 nan 8.150 nan 0.000 0.447 153 R N -0.512 119.923 120.500 -0.108 0.000 2.096 153 R HA -0.064 4.277 4.340 0.000 0.000 0.235 153 R C 2.384 178.614 176.300 -0.117 0.000 1.127 153 R CA 1.395 57.455 56.100 -0.067 0.000 0.968 153 R CB -1.317 28.979 30.300 -0.005 0.000 0.861 153 R HN 0.553 nan 8.270 nan 0.000 0.440 154 A N 1.751 124.475 122.820 -0.159 0.000 2.019 154 A HA -0.108 4.212 4.320 0.000 0.000 0.219 154 A C 2.013 179.466 177.584 -0.219 0.000 1.164 154 A CA 1.382 53.328 52.037 -0.151 0.000 0.644 154 A CB -0.540 18.399 19.000 -0.102 0.000 0.805 154 A HN 0.470 nan 8.150 nan 0.000 0.449 155 I N -5.237 115.110 120.570 -0.370 0.000 3.904 155 I HA 0.538 4.709 4.170 0.000 0.000 0.333 155 I C 1.009 177.012 176.117 -0.190 0.000 1.361 155 I CA 0.499 61.609 61.300 -0.316 0.000 1.116 155 I CB -0.032 37.678 38.000 -0.485 0.000 1.028 155 I HN 0.295 nan 8.210 nan 0.000 0.398 156 G N 1.348 110.062 108.800 -0.143 0.000 2.141 156 G HA2 -0.264 3.696 3.960 0.000 0.000 0.231 156 G HA3 -0.264 3.696 3.960 0.000 0.000 0.231 156 G C -0.224 174.640 174.900 -0.061 0.000 0.984 156 G CA 0.220 45.272 45.100 -0.080 0.000 0.660 156 G HN 0.565 nan 8.290 nan 0.000 0.525 157 D N 0.793 121.145 120.400 -0.080 0.000 2.380 157 D HA 0.420 5.060 4.640 0.000 0.000 0.230 157 D C 1.182 177.494 176.300 0.021 0.000 1.154 157 D CA -0.335 53.651 54.000 -0.024 0.000 0.859 157 D CB 0.516 41.290 40.800 -0.043 0.000 1.045 157 D HN 0.504 nan 8.370 nan 0.000 0.495 158 E N 1.431 121.653 120.200 0.037 0.000 2.479 158 E HA 0.046 4.396 4.350 0.000 0.000 0.193 158 E C 0.801 177.445 176.600 0.074 0.000 1.049 158 E CA 0.227 56.655 56.400 0.047 0.000 0.870 158 E CB 0.711 30.428 29.700 0.028 0.000 0.944 158 E HN 0.361 nan 8.360 nan 0.000 0.492 159 T N 0.290 114.909 114.554 0.108 0.000 3.071 159 T HA 0.052 4.402 4.350 0.000 0.000 0.239 159 T C 0.313 175.105 174.700 0.153 0.000 0.997 159 T CA -0.405 61.762 62.100 0.112 0.000 1.134 159 T CB -0.099 68.835 68.868 0.110 0.000 0.928 159 T HN 0.116 nan 8.240 nan 0.000 0.453 160 F N 5.296 125.273 119.950 0.045 0.000 2.635 160 F HA 0.154 4.681 4.527 0.000 0.000 0.379 160 F C 0.569 176.396 175.800 0.044 0.000 1.094 160 F CA -0.359 57.675 58.000 0.056 0.000 1.300 160 F CB 0.378 39.415 39.000 0.061 0.000 1.035 160 F HN 0.063 nan 8.300 nan 0.000 0.581 161 R N 6.157 126.385 120.500 -0.454 0.000 2.533 161 R HA 0.658 4.999 4.340 0.000 0.000 0.288 161 R C -2.354 173.614 176.300 -0.552 0.000 1.039 161 R CA -1.212 54.709 56.100 -0.299 0.000 0.909 161 R CB 1.415 31.648 30.300 -0.112 0.000 1.195 161 R HN 0.646 nan 8.270 nan 0.000 0.438 162 L N 2.686 123.737 121.223 -0.288 0.000 2.305 162 L HA 0.407 4.747 4.340 0.000 0.000 0.284 162 L C -0.283 176.567 176.870 -0.034 0.000 1.013 162 L CA 0.148 54.894 54.840 -0.157 0.000 0.819 162 L CB 1.633 43.734 42.059 0.069 0.000 1.227 162 L HN 0.818 nan 8.230 nan 0.000 0.417 163 D N 3.461 123.832 120.400 -0.049 0.000 2.469 163 D HA 0.183 4.823 4.640 0.000 0.000 0.240 163 D C 0.261 176.557 176.300 -0.006 0.000 1.087 163 D CA 0.231 54.218 54.000 -0.021 0.000 0.876 163 D CB 1.083 41.861 40.800 -0.038 0.000 1.160 163 D HN 0.438 nan 8.370 nan 0.000 0.497 164 R N 0.349 120.844 120.500 -0.008 0.000 2.888 164 R HA 0.410 4.750 4.340 0.000 0.000 0.264 164 R C -0.039 176.270 176.300 0.014 0.000 1.045 164 R CA -0.544 55.558 56.100 0.003 0.000 0.962 164 R CB 1.856 32.153 30.300 -0.004 0.000 1.210 164 R HN -0.065 nan 8.270 nan 0.000 0.479 165 T N -1.742 112.823 114.554 0.019 0.000 2.852 165 T HA 0.306 4.657 4.350 0.000 0.000 0.281 165 T C 0.085 174.800 174.700 0.025 0.000 0.993 165 T CA -0.974 61.142 62.100 0.026 0.000 0.933 165 T CB 0.774 69.657 68.868 0.025 0.000 1.187 165 T HN 0.234 nan 8.240 nan 0.000 0.559 166 E N 2.153 122.372 120.200 0.032 0.000 2.354 166 E HA 0.193 4.543 4.350 0.000 0.000 0.269 166 E C -1.553 175.066 176.600 0.032 0.000 1.036 166 E CA -2.017 54.404 56.400 0.035 0.000 0.876 166 E CB 1.146 30.875 29.700 0.047 0.000 1.009 166 E HN 0.511 nan 8.360 nan 0.000 0.416 167 P HA -0.003 nan 4.420 nan 0.000 0.261 167 P C 0.998 178.311 177.300 0.021 0.000 1.268 167 P CA 0.501 63.620 63.100 0.031 0.000 0.833 167 P CB 0.197 31.918 31.700 0.034 0.000 1.231 168 T N -1.063 113.501 114.554 0.017 0.000 3.007 168 T HA -0.116 4.235 4.350 0.000 0.000 0.270 168 T C 1.707 176.410 174.700 0.005 0.000 1.107 168 T CA 0.791 62.898 62.100 0.012 0.000 1.118 168 T CB -1.317 67.556 68.868 0.009 0.000 0.889 168 T HN 0.072 nan 8.240 nan 0.000 0.506 169 L N -0.093 121.132 121.223 0.003 0.000 2.549 169 L HA 0.236 4.576 4.340 0.000 0.000 0.230 169 L C 1.324 178.186 176.870 -0.013 0.000 1.162 169 L CA 1.196 56.030 54.840 -0.010 0.000 0.834 169 L CB -1.061 40.992 42.059 -0.009 0.000 0.947 169 L HN 0.119 nan 8.230 nan 0.000 0.452 170 N N -0.102 118.599 118.700 0.001 0.000 2.235 170 N HA 0.015 4.755 4.740 0.000 0.000 0.209 170 N C 1.355 176.880 175.510 0.026 0.000 1.122 170 N CA 0.885 53.938 53.050 0.006 0.000 0.845 170 N CB 0.162 38.654 38.487 0.008 0.000 1.004 170 N HN 0.649 nan 8.380 nan 0.000 0.499 171 T N -1.356 113.215 114.554 0.028 0.000 2.833 171 T HA -0.040 4.310 4.350 0.000 0.000 0.269 171 T C 1.322 176.092 174.700 0.117 0.000 1.054 171 T CA 0.956 63.096 62.100 0.066 0.000 1.135 171 T CB -0.197 68.700 68.868 0.048 0.000 0.869 171 T HN 0.220 nan 8.240 nan 0.000 0.466 172 A N 0.772 123.612 122.820 0.034 0.000 2.822 172 A HA -0.134 4.186 4.320 0.000 0.000 0.287 172 A C 0.366 177.858 177.584 -0.153 0.000 1.479 172 A CA 0.655 52.688 52.037 -0.006 0.000 0.779 172 A CB -2.753 16.291 19.000 0.073 0.000 1.022 172 A HN 0.748 nan 8.150 nan 0.000 0.532 173 I N 0.561 121.017 120.570 -0.191 0.000 2.533 173 I HA 0.174 4.344 4.170 0.000 0.000 0.284 173 I C -1.691 174.150 176.117 -0.460 0.000 1.109 173 I CA -1.708 59.341 61.300 -0.417 0.000 1.412 173 I CB 0.475 38.373 38.000 -0.171 0.000 1.396 173 I HN 0.115 nan 8.210 nan 0.000 0.543 174 P HA 0.010 nan 4.420 nan 0.000 0.262 174 P C 0.840 177.976 177.300 -0.272 0.000 1.182 174 P CA 0.710 63.562 63.100 -0.415 0.000 0.761 174 P CB 0.587 32.048 31.700 -0.399 0.000 0.795 175 G N 1.964 110.627 108.800 -0.229 0.000 2.225 175 G HA2 -0.234 3.727 3.960 0.000 0.000 0.254 175 G HA3 -0.234 3.727 3.960 0.000 0.000 0.254 175 G C 0.173 174.987 174.900 -0.144 0.000 0.988 175 G CA 0.070 45.068 45.100 -0.170 0.000 0.625 175 G HN 0.648 nan 8.290 nan 0.000 0.527 176 D N 1.373 121.681 120.400 -0.155 0.000 2.317 176 D HA 0.433 5.073 4.640 0.000 0.000 0.252 176 D C -0.151 176.078 176.300 -0.117 0.000 1.174 176 D CA -1.646 52.281 54.000 -0.121 0.000 0.866 176 D CB 1.462 42.191 40.800 -0.118 0.000 1.127 176 D HN 0.195 nan 8.370 nan 0.000 0.467 177 P HA -0.003 nan 4.420 nan 0.000 0.236 177 P C 0.059 177.303 177.300 -0.094 0.000 1.177 177 P CA 0.081 63.127 63.100 -0.091 0.000 0.773 177 P CB 0.394 32.052 31.700 -0.070 0.000 0.878 178 R N 1.920 122.368 120.500 -0.087 0.000 2.538 178 R HA 0.013 4.354 4.340 0.000 0.000 0.282 178 R C 0.211 176.443 176.300 -0.114 0.000 1.009 178 R CA 0.293 56.340 56.100 -0.088 0.000 1.063 178 R CB -0.447 29.813 30.300 -0.066 0.000 0.945 178 R HN 0.141 nan 8.270 nan 0.000 0.414 179 D N 0.407 120.717 120.400 -0.150 0.000 2.746 179 D HA -0.149 4.491 4.640 0.000 0.000 0.236 179 D C -0.232 175.943 176.300 -0.208 0.000 1.129 179 D CA 1.722 55.605 54.000 -0.194 0.000 0.691 179 D CB -1.062 39.664 40.800 -0.123 0.000 1.077 179 D HN 0.745 nan 8.370 nan 0.000 0.432 180 T N -3.816 110.609 114.554 -0.214 0.000 2.930 180 T HA 0.753 5.103 4.350 0.000 0.000 0.290 180 T C 0.022 174.640 174.700 -0.136 0.000 1.052 180 T CA -0.449 61.558 62.100 -0.156 0.000 1.017 180 T CB 3.556 72.362 68.868 -0.104 0.000 1.137 180 T HN 0.042 nan 8.240 nan 0.000 0.511 181 T N -0.036 114.520 114.554 0.004 0.000 2.681 181 T HA 0.724 5.074 4.350 0.000 0.000 0.296 181 T C -0.910 173.940 174.700 0.251 0.000 1.157 181 T CA -0.219 61.958 62.100 0.128 0.000 1.025 181 T CB 1.362 70.365 68.868 0.224 0.000 1.441 181 T HN 1.218 nan 8.240 nan 0.000 0.504 182 T N 0.212 114.921 114.554 0.258 0.000 2.945 182 T HA 0.579 4.929 4.350 0.000 0.000 0.286 182 T C -2.138 172.719 174.700 0.261 0.000 1.025 182 T CA -1.743 60.535 62.100 0.297 0.000 1.039 182 T CB 1.310 70.288 68.868 0.183 0.000 1.068 182 T HN 0.273 nan 8.240 nan 0.000 0.497 183 P HA -0.078 nan 4.420 nan 0.000 0.215 183 P C 1.705 178.998 177.300 -0.011 0.000 1.153 183 P CA 0.778 63.856 63.100 -0.038 0.000 0.853 183 P CB 0.068 31.713 31.700 -0.092 0.000 0.788 184 R N -0.004 120.519 120.500 0.038 0.000 2.083 184 R HA -0.164 4.177 4.340 0.000 0.000 0.237 184 R C 2.059 178.378 176.300 0.031 0.000 1.137 184 R CA 2.026 58.141 56.100 0.025 0.000 0.951 184 R CB -0.950 29.370 30.300 0.034 0.000 0.851 184 R HN 0.082 nan 8.270 nan 0.000 0.434 185 A N 0.598 123.458 122.820 0.065 0.000 1.898 185 A HA -0.187 4.133 4.320 0.000 0.000 0.216 185 A C 2.069 179.699 177.584 0.077 0.000 1.181 185 A CA 1.497 53.579 52.037 0.075 0.000 0.620 185 A CB -0.439 18.628 19.000 0.112 0.000 0.819 185 A HN 0.394 nan 8.150 nan 0.000 0.442 186 M N 0.057 119.716 119.600 0.098 0.000 2.175 186 M HA 0.042 4.522 4.480 0.000 0.000 0.264 186 M C 2.131 178.440 176.300 0.014 0.000 1.063 186 M CA 1.411 56.768 55.300 0.094 0.000 1.119 186 M CB -0.644 32.033 32.600 0.128 0.000 1.377 186 M HN 0.388 nan 8.290 nan 0.000 0.415 187 A N -0.836 121.967 122.820 -0.027 0.000 1.898 187 A HA -0.209 4.111 4.320 0.000 0.000 0.216 187 A C 2.064 179.627 177.584 -0.035 0.000 1.181 187 A CA 1.894 53.901 52.037 -0.050 0.000 0.620 187 A CB -0.862 18.099 19.000 -0.065 0.000 0.819 187 A HN 0.563 nan 8.150 nan 0.000 0.442 188 Q N -0.221 119.567 119.800 -0.020 0.000 2.061 188 Q HA -0.131 4.210 4.340 0.000 0.000 0.204 188 Q C 2.014 177.999 176.000 -0.025 0.000 0.984 188 Q CA 2.726 58.515 55.803 -0.022 0.000 0.846 188 Q CB -1.036 27.695 28.738 -0.012 0.000 0.902 188 Q HN 0.534 nan 8.270 nan 0.000 0.421 189 T N 0.871 115.418 114.554 -0.013 0.000 2.708 189 T HA -0.128 4.222 4.350 0.000 0.000 0.266 189 T C 1.573 176.267 174.700 -0.011 0.000 1.037 189 T CA 1.241 63.327 62.100 -0.022 0.000 1.146 189 T CB -0.409 68.449 68.868 -0.017 0.000 0.865 189 T HN 0.255 nan 8.240 nan 0.000 0.435 190 L N 1.434 122.656 121.223 -0.001 0.000 2.083 190 L HA 0.014 4.354 4.340 0.000 0.000 0.209 190 L C 2.508 179.365 176.870 -0.023 0.000 1.083 190 L CA 1.633 56.474 54.840 0.002 0.000 0.752 190 L CB -0.551 41.506 42.059 -0.005 0.000 0.899 190 L HN 0.034 nan 8.230 nan 0.000 0.433 191 R N -0.679 119.793 120.500 -0.045 0.000 2.080 191 R HA -0.164 4.176 4.340 0.000 0.000 0.236 191 R C 2.100 178.367 176.300 -0.055 0.000 1.137 191 R CA 1.736 57.797 56.100 -0.066 0.000 0.943 191 R CB -0.346 29.911 30.300 -0.072 0.000 0.846 191 R HN 0.508 nan 8.270 nan 0.000 0.431 192 Q N 0.464 120.238 119.800 -0.042 0.000 2.124 192 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 192 Q C 2.329 178.319 176.000 -0.017 0.000 0.977 192 Q CA 1.163 56.942 55.803 -0.039 0.000 0.850 192 Q CB -0.218 28.497 28.738 -0.038 0.000 0.901 192 Q HN 0.413 nan 8.270 nan 0.000 0.429 193 L N 0.266 121.495 121.223 0.010 0.000 2.109 193 L HA -0.125 4.215 4.340 0.000 0.000 0.207 193 L C 2.429 179.328 176.870 0.049 0.000 1.086 193 L CA 1.732 56.605 54.840 0.055 0.000 0.760 193 L CB -0.488 41.624 42.059 0.088 0.000 0.910 193 L HN 0.328 nan 8.230 nan 0.000 0.437 194 T N -4.260 110.311 114.554 0.029 0.000 3.023 194 T HA 0.165 4.516 4.350 0.000 0.000 0.249 194 T C 1.489 176.212 174.700 0.038 0.000 1.050 194 T CA 0.117 62.249 62.100 0.054 0.000 1.088 194 T CB 0.211 69.119 68.868 0.066 0.000 0.946 194 T HN 0.178 nan 8.240 nan 0.000 0.480 195 L N -0.099 121.107 121.223 -0.027 0.000 2.840 195 L HA 0.514 4.854 4.340 0.000 0.000 0.249 195 L C 1.592 178.371 176.870 -0.151 0.000 1.119 195 L CA -0.148 54.658 54.840 -0.057 0.000 0.930 195 L CB 0.360 42.370 42.059 -0.082 0.000 1.295 195 L HN 0.393 nan 8.230 nan 0.000 0.534 196 G N -1.476 107.223 108.800 -0.167 0.000 2.782 196 G HA2 0.232 4.192 3.960 0.000 0.000 0.201 196 G HA3 0.232 4.192 3.960 0.000 0.000 0.201 196 G C -0.479 174.213 174.900 -0.347 0.000 1.374 196 G CA -0.284 44.641 45.100 -0.292 0.000 1.039 196 G HN 0.251 nan 8.290 nan 0.000 0.576 197 H N -0.543 118.534 119.070 0.011 0.000 2.475 197 H HA 0.401 4.957 4.556 0.000 0.000 0.276 197 H C 1.802 177.141 175.328 0.019 0.000 1.126 197 H CA 0.127 56.184 56.048 0.015 0.000 1.023 197 H CB 1.015 30.782 29.762 0.009 0.000 1.669 197 H HN 0.423 nan 8.280 nan 0.000 0.573 198 A N 0.508 123.382 122.820 0.091 0.000 1.969 198 A HA 0.012 4.332 4.320 0.000 0.000 0.218 198 A C 0.745 178.405 177.584 0.126 0.000 1.169 198 A CA 0.866 52.947 52.037 0.073 0.000 0.635 198 A CB 0.020 19.036 19.000 0.027 0.000 0.810 198 A HN 0.281 nan 8.150 nan 0.000 0.445 199 L N -1.609 119.692 121.223 0.130 0.000 2.322 199 L HA 0.580 4.920 4.340 0.000 0.000 0.269 199 L C 0.970 177.905 176.870 0.108 0.000 1.012 199 L CA -0.968 53.948 54.840 0.127 0.000 0.815 199 L CB 1.459 43.586 42.059 0.112 0.000 1.295 199 L HN 0.245 nan 8.230 nan 0.000 0.438 200 G N 0.001 108.849 108.800 0.081 0.000 2.630 200 G HA2 -0.001 3.959 3.960 0.000 0.000 0.236 200 G HA3 -0.001 3.959 3.960 0.000 0.000 0.236 200 G C 0.661 175.596 174.900 0.058 0.000 1.248 200 G CA -0.068 45.070 45.100 0.063 0.000 0.844 200 G HN 0.801 nan 8.290 nan 0.000 0.588 201 E N 0.087 120.320 120.200 0.055 0.000 2.058 201 E HA -0.143 4.207 4.350 0.000 0.000 0.194 201 E C 2.579 179.182 176.600 0.005 0.000 0.997 201 E CA 2.193 58.620 56.400 0.045 0.000 0.801 201 E CB -0.649 29.077 29.700 0.043 0.000 0.746 201 E HN 0.442 nan 8.360 nan 0.000 0.450 202 T N 0.527 115.075 114.554 -0.010 0.000 2.720 202 T HA -0.182 4.168 4.350 0.000 0.000 0.268 202 T C 1.740 176.401 174.700 -0.066 0.000 1.037 202 T CA 1.707 63.782 62.100 -0.041 0.000 1.144 202 T CB -0.273 68.573 68.868 -0.037 0.000 0.864 202 T HN 0.196 nan 8.240 nan 0.000 0.444 203 Q N 0.486 120.264 119.800 -0.038 0.000 2.079 203 Q HA 0.066 4.406 4.340 0.000 0.000 0.200 203 Q C 2.353 178.329 176.000 -0.041 0.000 0.974 203 Q CA 1.074 56.850 55.803 -0.045 0.000 0.840 203 Q CB -0.264 28.476 28.738 0.002 0.000 0.898 203 Q HN 0.367 nan 8.270 nan 0.000 0.430 204 R N 0.146 120.644 120.500 -0.002 0.000 2.083 204 R HA -0.138 4.202 4.340 0.000 0.000 0.237 204 R C 2.007 178.297 176.300 -0.016 0.000 1.137 204 R CA 1.475 57.584 56.100 0.016 0.000 0.951 204 R CB -0.347 29.974 30.300 0.034 0.000 0.851 204 R HN 0.301 nan 8.270 nan 0.000 0.434 205 A N 0.631 123.423 122.820 -0.048 0.000 1.902 205 A HA -0.244 4.076 4.320 0.000 0.000 0.217 205 A C 2.066 179.550 177.584 -0.167 0.000 1.181 205 A CA 1.661 53.648 52.037 -0.083 0.000 0.623 205 A CB -0.571 18.378 19.000 -0.085 0.000 0.818 205 A HN 0.461 nan 8.150 nan 0.000 0.443 206 Q N -0.562 119.083 119.800 -0.257 0.000 2.084 206 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 206 Q C 1.866 177.534 176.000 -0.553 0.000 0.978 206 Q CA 1.834 57.310 55.803 -0.544 0.000 0.844 206 Q CB -0.533 27.801 28.738 -0.672 0.000 0.898 206 Q HN 0.519 nan 8.270 nan 0.000 0.426 207 L N -0.619 120.480 121.223 -0.207 0.000 2.017 207 L HA -0.104 4.236 4.340 0.000 0.000 0.208 207 L C 2.116 179.058 176.870 0.119 0.000 1.073 207 L CA 1.584 56.475 54.840 0.085 0.000 0.745 207 L CB -0.781 41.361 42.059 0.137 0.000 0.894 207 L HN 0.162 nan 8.230 nan 0.000 0.432 208 V N -0.642 119.308 119.914 0.061 0.000 2.343 208 V HA -0.308 3.812 4.120 0.000 0.000 0.247 208 V C 2.494 178.626 176.094 0.064 0.000 1.051 208 V CA 2.212 64.581 62.300 0.115 0.000 1.036 208 V CB -1.059 30.837 31.823 0.121 0.000 0.654 208 V HN 0.556 nan 8.190 nan 0.000 0.451 209 T N -1.204 113.320 114.554 -0.050 0.000 2.684 209 T HA -0.235 4.116 4.350 0.000 0.000 0.267 209 T C 1.578 176.321 174.700 0.072 0.000 1.036 209 T CA 1.808 63.867 62.100 -0.068 0.000 1.148 209 T CB -0.330 68.419 68.868 -0.198 0.000 0.863 209 T HN 0.509 nan 8.240 nan 0.000 0.436 210 W N 1.315 122.634 121.300 0.032 0.000 2.355 210 W HA 0.090 4.751 4.660 0.000 0.000 0.309 210 W C 2.159 178.701 176.519 0.037 0.000 1.206 210 W CA 0.272 57.638 57.345 0.035 0.000 1.284 210 W CB -1.340 28.145 29.460 0.040 0.000 1.145 210 W HN 0.288 nan 8.180 nan 0.000 0.502 211 L N 0.217 121.617 121.223 0.295 0.000 2.046 211 L HA -0.223 4.118 4.340 0.000 0.000 0.208 211 L C 2.331 179.298 176.870 0.162 0.000 1.077 211 L CA 1.455 56.416 54.840 0.203 0.000 0.747 211 L CB -0.850 41.330 42.059 0.201 0.000 0.896 211 L HN -0.091 nan 8.230 nan 0.000 0.432 212 K N -0.136 120.356 120.400 0.152 0.000 2.283 212 K HA -0.053 4.267 4.320 0.000 0.000 0.202 212 K C 1.763 178.410 176.600 0.079 0.000 1.048 212 K CA 0.975 57.328 56.287 0.109 0.000 0.948 212 K CB -0.202 32.325 32.500 0.044 0.000 0.742 212 K HN 0.372 nan 8.250 nan 0.000 0.458 213 G N 1.093 109.950 108.800 0.094 0.000 3.141 213 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 213 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 213 G C 0.168 175.074 174.900 0.011 0.000 1.170 213 G CA -0.414 44.727 45.100 0.067 0.000 0.769 213 G HN 0.154 nan 8.290 nan 0.000 0.546 214 N N 1.021 119.731 118.700 0.016 0.000 2.353 214 N HA 0.016 4.756 4.740 0.000 0.000 0.248 214 N C 1.716 177.167 175.510 -0.098 0.000 1.240 214 N CA 1.024 54.045 53.050 -0.048 0.000 0.862 214 N CB 1.079 39.569 38.487 0.005 0.000 1.086 214 N HN 0.065 nan 8.380 nan 0.000 0.453 215 T N -2.006 112.423 114.554 -0.207 0.000 3.044 215 T HA -0.006 4.345 4.350 0.000 0.000 0.250 215 T C 1.274 175.926 174.700 -0.080 0.000 1.081 215 T CA 0.798 62.792 62.100 -0.177 0.000 1.040 215 T CB -0.438 68.234 68.868 -0.327 0.000 0.962 215 T HN 0.560 nan 8.240 nan 0.000 0.506 216 T N -2.097 112.422 114.554 -0.058 0.000 3.069 216 T HA 0.398 4.748 4.350 0.000 0.000 0.252 216 T C 1.750 176.452 174.700 0.003 0.000 1.053 216 T CA 0.296 62.390 62.100 -0.010 0.000 0.964 216 T CB 0.043 68.915 68.868 0.007 0.000 1.005 216 T HN 0.360 nan 8.240 nan 0.000 0.532 217 G N 0.236 109.038 108.800 0.004 0.000 3.126 217 G HA2 0.476 4.436 3.960 0.000 0.000 0.224 217 G HA3 0.476 4.436 3.960 0.000 0.000 0.224 217 G C 1.429 176.337 174.900 0.013 0.000 1.142 217 G CA 0.244 45.353 45.100 0.015 0.000 0.759 217 G HN 0.572 nan 8.290 nan 0.000 0.550 218 A N 0.702 123.528 122.820 0.009 0.000 2.121 218 A HA 0.411 4.731 4.320 0.000 0.000 0.218 218 A C 2.371 179.954 177.584 -0.002 0.000 1.154 218 A CA 1.748 53.788 52.037 0.007 0.000 0.679 218 A CB -0.132 18.872 19.000 0.007 0.000 0.795 218 A HN 0.614 nan 8.150 nan 0.000 0.458 219 A N -1.298 121.521 122.820 -0.003 0.000 2.308 219 A HA 0.462 4.782 4.320 0.000 0.000 0.217 219 A C 1.587 179.161 177.584 -0.017 0.000 1.216 219 A CA 0.837 52.868 52.037 -0.011 0.000 0.864 219 A CB -0.034 18.961 19.000 -0.008 0.000 0.902 219 A HN 0.382 nan 8.150 nan 0.000 0.499 220 S N -0.755 114.939 115.700 -0.010 0.000 4.213 220 S HA 0.344 4.815 4.470 0.000 0.000 0.205 220 S C 1.466 176.054 174.600 -0.020 0.000 1.008 220 S CA -0.091 58.102 58.200 -0.012 0.000 1.742 220 S CB -0.422 62.782 63.200 0.006 0.000 0.754 220 S HN 0.284 nan 8.310 nan 0.000 0.715 221 I N 1.669 122.231 120.570 -0.012 0.000 2.145 221 I HA -0.260 3.910 4.170 0.000 0.000 0.244 221 I C 2.548 178.657 176.117 -0.013 0.000 1.075 221 I CA 1.531 62.820 61.300 -0.017 0.000 1.332 221 I CB -0.313 37.683 38.000 -0.007 0.000 1.033 221 I HN 0.340 nan 8.210 nan 0.000 0.410 222 R N 0.399 120.902 120.500 0.004 0.000 2.189 222 R HA -0.067 4.274 4.340 0.000 0.000 0.223 222 R C 2.292 178.580 176.300 -0.021 0.000 1.092 222 R CA 1.051 57.158 56.100 0.012 0.000 0.989 222 R CB -0.348 29.975 30.300 0.039 0.000 0.876 222 R HN 0.378 nan 8.270 nan 0.000 0.457 223 A N 0.409 123.211 122.820 -0.030 0.000 2.067 223 A HA -0.036 4.284 4.320 0.000 0.000 0.219 223 A C 2.039 179.579 177.584 -0.074 0.000 1.158 223 A CA 1.490 53.499 52.037 -0.047 0.000 0.661 223 A CB -0.410 18.566 19.000 -0.041 0.000 0.801 223 A HN 0.432 nan 8.150 nan 0.000 0.452 224 G N -1.139 107.612 108.800 -0.082 0.000 3.088 224 G HA2 0.413 4.373 3.960 0.000 0.000 0.217 224 G HA3 0.413 4.373 3.960 0.000 0.000 0.217 224 G C 0.359 175.157 174.900 -0.171 0.000 1.159 224 G CA -0.234 44.799 45.100 -0.111 0.000 0.760 224 G HN 0.357 nan 8.290 nan 0.000 0.550 225 L N 0.647 121.756 121.223 -0.190 0.000 2.344 225 L HA 0.399 4.739 4.340 0.000 0.000 0.272 225 L C -2.188 174.403 176.870 -0.465 0.000 1.035 225 L CA -2.207 52.416 54.840 -0.362 0.000 0.807 225 L CB 1.652 43.598 42.059 -0.187 0.000 1.237 225 L HN -0.171 nan 8.230 nan 0.000 0.442 226 P HA -0.009 nan 4.420 nan 0.000 0.265 226 P C 0.706 177.775 177.300 -0.385 0.000 1.193 226 P CA -0.063 62.640 63.100 -0.661 0.000 0.765 226 P CB 0.555 31.648 31.700 -1.011 0.000 0.823 227 T N -1.726 112.726 114.554 -0.171 0.000 2.962 227 T HA -0.142 4.209 4.350 0.000 0.000 0.270 227 T C 1.612 176.340 174.700 0.046 0.000 1.088 227 T CA 1.249 63.321 62.100 -0.046 0.000 1.127 227 T CB -0.842 68.008 68.868 -0.030 0.000 0.883 227 T HN 0.413 nan 8.240 nan 0.000 0.493 228 S N -0.749 114.999 115.700 0.080 0.000 2.474 228 S HA 0.015 4.485 4.470 0.000 0.000 0.235 228 S C 0.381 175.193 174.600 0.353 0.000 0.997 228 S CA -0.482 57.834 58.200 0.193 0.000 0.949 228 S CB -0.748 62.575 63.200 0.205 0.000 0.766 228 S HN 0.581 nan 8.310 nan 0.000 0.517 229 W N 3.253 124.579 121.300 0.043 0.000 2.184 229 W HA 0.535 5.196 4.660 0.000 0.000 0.338 229 W C 0.905 177.478 176.519 0.090 0.000 1.257 229 W CA -0.948 56.440 57.345 0.071 0.000 1.243 229 W CB -0.040 29.456 29.460 0.060 0.000 1.122 229 W HN 0.190 nan 8.180 nan 0.000 0.585 230 T N -0.764 114.001 114.554 0.352 0.000 2.942 230 T HA 0.942 5.293 4.350 0.000 0.000 0.289 230 T C -0.649 174.302 174.700 0.418 0.000 1.044 230 T CA -0.729 61.544 62.100 0.289 0.000 1.023 230 T CB 2.247 71.212 68.868 0.161 0.000 1.123 230 T HN 0.810 nan 8.240 nan 0.000 0.512 231 A N 0.026 123.067 122.820 0.368 0.000 2.608 231 A HA 0.881 5.201 4.320 0.000 0.000 0.292 231 A C -0.359 177.424 177.584 0.332 0.000 1.066 231 A CA -0.564 51.710 52.037 0.395 0.000 0.676 231 A CB 1.140 20.281 19.000 0.235 0.000 1.277 231 A HN 1.493 nan 8.150 nan 0.000 0.413 232 G N 0.128 109.132 108.800 0.340 0.000 2.481 232 G HA2 0.741 4.701 3.960 0.000 0.000 0.315 232 G HA3 0.741 4.701 3.960 0.000 0.000 0.315 232 G C -1.458 173.530 174.900 0.147 0.000 1.231 232 G CA 0.111 45.348 45.100 0.229 0.000 0.968 232 G HN 1.142 nan 8.290 nan 0.000 0.482 233 D N -0.626 119.841 120.400 0.112 0.000 2.622 233 D HA 0.504 5.144 4.640 0.000 0.000 0.255 233 D C -1.469 174.878 176.300 0.077 0.000 1.246 233 D CA -0.826 53.223 54.000 0.081 0.000 0.795 233 D CB 2.554 43.391 40.800 0.061 0.000 1.369 233 D HN 0.323 nan 8.370 nan 0.000 0.425 234 K N 0.690 121.135 120.400 0.075 0.000 2.507 234 K HA 0.412 4.733 4.320 0.000 0.000 0.252 234 K C -0.671 175.978 176.600 0.082 0.000 0.943 234 K CA -0.320 56.014 56.287 0.078 0.000 0.808 234 K CB 1.421 33.978 32.500 0.095 0.000 1.142 234 K HN 0.588 nan 8.250 nan 0.000 0.426 235 T N -0.036 114.558 114.554 0.067 0.000 2.847 235 T HA 0.844 5.194 4.350 0.000 0.000 0.279 235 T C 0.366 175.110 174.700 0.074 0.000 0.984 235 T CA -0.557 61.584 62.100 0.068 0.000 0.988 235 T CB 1.523 70.416 68.868 0.042 0.000 1.040 235 T HN 0.583 nan 8.240 nan 0.000 0.528 236 G N -0.328 108.517 108.800 0.075 0.000 2.720 236 G HA2 0.597 4.557 3.960 0.000 0.000 0.295 236 G HA3 0.597 4.557 3.960 0.000 0.000 0.295 236 G C -1.043 173.880 174.900 0.039 0.000 1.437 236 G CA -0.466 44.666 45.100 0.052 0.000 0.886 236 G HN 1.327 nan 8.290 nan 0.000 0.509 237 S N -0.813 114.893 115.700 0.009 0.000 2.596 237 S HA 0.965 5.436 4.470 0.000 0.000 0.270 237 S C -0.184 174.415 174.600 -0.002 0.000 1.155 237 S CA -0.030 58.177 58.200 0.012 0.000 0.827 237 S CB 1.921 65.121 63.200 0.000 0.000 1.130 237 S HN 2.289 nan 8.310 nan 0.000 0.467 241 Y N 0.558 120.838 120.300 -0.034 0.000 3.929 241 Y HA -0.113 4.438 4.550 0.001 0.000 0.225 241 Y C 1.293 177.162 175.900 -0.051 0.000 1.200 241 Y CA 1.396 59.466 58.100 -0.049 0.000 1.791 241 Y CB -1.715 36.705 38.460 -0.068 0.000 1.561 241 Y HN 0.826 nan 8.280 nan 0.000 0.657 242 G N -0.107 108.710 108.800 0.028 0.000 2.296 242 G HA2 -0.339 3.621 3.960 0.000 0.000 0.282 242 G HA3 -0.339 3.621 3.960 0.000 0.000 0.282 242 G C 0.246 175.197 174.900 0.084 0.000 1.014 242 G CA 0.553 45.685 45.100 0.054 0.000 0.812 242 G HN 0.569 nan 8.290 nan 0.000 0.508 243 T N 1.264 115.863 114.554 0.075 0.000 2.888 243 T HA 0.473 4.823 4.350 0.000 0.000 0.301 243 T C 0.446 175.217 174.700 0.117 0.000 1.001 243 T CA 1.077 63.224 62.100 0.079 0.000 1.147 243 T CB 0.931 69.832 68.868 0.054 0.000 0.931 243 T HN 0.366 nan 8.240 nan 0.000 0.541 244 T N 5.126 119.797 114.554 0.195 0.000 3.031 244 T HA 0.458 4.808 4.350 0.000 0.000 0.305 244 T C -0.609 174.222 174.700 0.219 0.000 0.985 244 T CA -0.998 61.220 62.100 0.196 0.000 1.008 244 T CB 0.897 69.908 68.868 0.238 0.000 1.005 244 T HN 0.435 nan 8.240 nan 0.000 0.444 245 N N 1.881 120.686 118.700 0.175 0.000 2.321 245 N HA 0.761 5.501 4.740 0.000 0.000 0.290 245 N C -1.556 174.062 175.510 0.181 0.000 1.212 245 N CA -0.674 52.530 53.050 0.258 0.000 0.767 245 N CB 2.381 41.053 38.487 0.308 0.000 1.494 245 N HN 0.626 nan 8.380 nan 0.000 0.479 246 D N 0.225 120.721 120.400 0.160 0.000 2.803 246 D HA 0.459 5.100 4.640 0.000 0.000 0.218 246 D C -1.252 175.059 176.300 0.020 0.000 1.245 246 D CA -0.486 53.563 54.000 0.082 0.000 0.821 246 D CB 1.455 42.279 40.800 0.040 0.000 1.626 246 D HN 0.489 nan 8.370 nan 0.000 0.487 247 I N -0.252 120.336 120.570 0.031 0.000 2.545 247 I HA 0.976 5.147 4.170 0.000 0.000 0.292 247 I C -1.206 174.913 176.117 0.004 0.000 1.040 247 I CA -0.876 60.412 61.300 -0.019 0.000 1.068 247 I CB 2.009 40.011 38.000 0.002 0.000 1.251 247 I HN 0.414 nan 8.210 nan 0.000 0.424 248 A N 5.029 127.834 122.820 -0.024 0.000 2.515 248 A HA 0.754 5.074 4.320 0.000 0.000 0.298 248 A C -1.480 176.063 177.584 -0.068 0.000 1.059 248 A CA -0.720 51.309 52.037 -0.012 0.000 0.698 248 A CB 2.124 21.127 19.000 0.003 0.000 1.289 248 A HN 0.824 nan 8.150 nan 0.000 0.404 249 V N 3.220 123.080 119.914 -0.090 0.000 2.459 249 V HA 0.768 4.888 4.120 0.000 0.000 0.295 249 V C -0.981 174.867 176.094 -0.410 0.000 1.029 249 V CA -0.556 61.562 62.300 -0.303 0.000 0.874 249 V CB 0.964 32.584 31.823 -0.338 0.000 0.985 249 V HN 0.679 nan 8.190 nan 0.000 0.438 250 I N 6.470 126.702 120.570 -0.564 0.000 2.498 250 I HA 0.438 4.608 4.170 0.000 0.000 0.290 250 I C -0.939 174.860 176.117 -0.531 0.000 1.032 250 I CA -0.419 60.705 61.300 -0.294 0.000 1.073 250 I CB 2.219 40.185 38.000 -0.057 0.000 1.251 250 I HN 0.552 nan 8.210 nan 0.000 0.426 251 W N 6.977 128.231 121.300 -0.077 0.000 2.347 251 W HA 0.341 5.001 4.660 0.000 0.000 0.321 251 W C -2.576 173.744 176.519 -0.331 0.000 0.971 251 W CA -1.569 55.676 57.345 -0.167 0.000 1.508 251 W CB 1.146 30.550 29.460 -0.094 0.000 1.299 251 W HN 0.156 nan 8.180 nan 0.000 0.399 255 G N 3.160 111.913 108.800 -0.078 0.000 2.143 255 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 255 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 255 G C -0.380 174.474 174.900 -0.076 0.000 0.981 255 G CA 0.654 45.723 45.100 -0.051 0.000 0.665 255 G HN 0.661 nan 8.290 nan 0.000 0.528 256 R N -1.262 119.159 120.500 -0.130 0.000 2.781 256 R HA 0.839 5.179 4.340 0.000 0.000 0.269 256 R C 0.172 176.389 176.300 -0.138 0.000 1.025 256 R CA -0.588 55.433 56.100 -0.132 0.000 0.914 256 R CB 0.473 30.677 30.300 -0.160 0.000 1.236 256 R HN 1.035 nan 8.270 nan 0.000 0.465 257 A N 1.666 124.415 122.820 -0.118 0.000 2.406 257 A HA 0.415 4.736 4.320 0.000 0.000 0.243 257 A C -2.015 175.451 177.584 -0.196 0.000 1.082 257 A CA -1.164 50.807 52.037 -0.110 0.000 0.786 257 A CB -0.511 18.436 19.000 -0.088 0.000 1.029 257 A HN 0.529 nan 8.150 nan 0.000 0.495 258 P HA 0.253 nan 4.420 nan 0.000 0.268 258 P C -0.828 176.252 177.300 -0.365 0.000 1.208 258 P CA 0.368 63.188 63.100 -0.467 0.000 0.777 258 P CB 0.322 31.607 31.700 -0.691 0.000 0.875 259 L N 0.803 121.789 121.223 -0.395 0.000 2.333 259 L HA 0.627 4.968 4.340 0.000 0.000 0.269 259 L C -0.150 176.556 176.870 -0.273 0.000 1.010 259 L CA -1.289 53.395 54.840 -0.261 0.000 0.818 259 L CB 1.913 43.867 42.059 -0.175 0.000 1.306 259 L HN 0.035 nan 8.230 nan 0.000 0.430 260 V N 2.695 122.497 119.914 -0.186 0.000 2.495 260 V HA 0.523 4.643 4.120 0.000 0.000 0.298 260 V C -0.778 175.249 176.094 -0.111 0.000 1.031 260 V CA -0.505 61.701 62.300 -0.157 0.000 0.871 260 V CB 2.150 33.892 31.823 -0.135 0.000 0.988 260 V HN 0.451 nan 8.190 nan 0.000 0.432 261 L N 6.093 127.257 121.223 -0.099 0.000 2.438 261 L HA 0.763 5.103 4.340 0.000 0.000 0.270 261 L C -0.910 175.889 176.870 -0.118 0.000 0.972 261 L CA -0.138 54.649 54.840 -0.089 0.000 0.831 261 L CB 2.100 44.126 42.059 -0.055 0.000 1.273 261 L HN 0.421 nan 8.230 nan 0.000 0.405 262 V N 3.181 122.993 119.914 -0.171 0.000 2.459 262 V HA 0.732 4.852 4.120 0.000 0.000 0.295 262 V C -0.244 175.655 176.094 -0.324 0.000 1.029 262 V CA -0.247 61.871 62.300 -0.302 0.000 0.874 262 V CB 2.043 33.607 31.823 -0.432 0.000 0.985 262 V HN 0.865 nan 8.190 nan 0.000 0.438 263 T N 1.683 116.049 114.554 -0.314 0.000 2.890 263 T HA 0.677 5.028 4.350 0.000 0.000 0.295 263 T C -1.248 173.382 174.700 -0.117 0.000 0.993 263 T CA -0.598 61.380 62.100 -0.203 0.000 0.979 263 T CB 0.814 69.629 68.868 -0.088 0.000 0.967 263 T HN 0.276 nan 8.240 nan 0.000 0.441 264 Y N 2.396 122.558 120.300 -0.230 0.000 2.429 264 Y HA 0.800 5.350 4.550 0.000 0.000 0.342 264 Y C -0.705 175.115 175.900 -0.134 0.000 1.004 264 Y CA -2.363 55.556 58.100 -0.302 0.000 1.075 264 Y CB 1.926 39.924 38.460 -0.771 0.000 1.214 264 Y HN 0.820 nan 8.280 nan 0.000 0.455 265 F N 1.369 121.377 119.950 0.096 0.000 2.588 265 F HA 0.607 5.134 4.527 0.000 0.000 0.314 265 F C -0.883 175.043 175.800 0.211 0.000 1.134 265 F CA -0.431 57.666 58.000 0.162 0.000 0.961 265 F CB 2.050 41.109 39.000 0.098 0.000 1.239 265 F HN 0.399 nan 8.300 nan 0.000 0.448 266 T N 4.566 118.845 114.554 -0.458 0.000 2.894 266 T HA 0.561 4.911 4.350 0.000 0.000 0.309 266 T C -1.534 172.851 174.700 -0.525 0.000 1.208 266 T CA -0.360 61.538 62.100 -0.337 0.000 1.016 266 T CB 1.779 70.615 68.868 -0.053 0.000 1.192 266 T HN 0.745 nan 8.240 nan 0.000 0.491 267 Q N 2.068 121.715 119.800 -0.255 0.000 2.458 267 Q HA 0.427 4.767 4.340 0.000 0.000 0.282 267 Q C -1.770 174.252 176.000 0.038 0.000 1.106 267 Q CA -2.216 53.494 55.803 -0.156 0.000 0.814 267 Q CB 2.220 30.905 28.738 -0.088 0.000 1.425 267 Q HN 0.361 nan 8.270 nan 0.000 0.437 268 P HA -0.097 nan 4.420 nan 0.000 0.225 268 P C -0.350 177.088 177.300 0.229 0.000 1.156 268 P CA 1.038 64.200 63.100 0.103 0.000 0.787 268 P CB 0.602 32.328 31.700 0.044 0.000 0.802 269 Q N -0.132 119.752 119.800 0.141 0.000 2.282 269 Q HA 0.165 4.505 4.340 0.000 0.000 0.260 269 Q C 1.032 176.848 176.000 -0.307 0.000 0.964 269 Q CA -0.360 55.445 55.803 0.003 0.000 0.880 269 Q CB 2.081 30.803 28.738 -0.026 0.000 1.286 269 Q HN 0.100 nan 8.270 nan 0.000 0.445 270 Q N 2.059 121.440 119.800 -0.699 0.000 2.152 270 Q HA -0.173 4.168 4.340 0.000 0.000 0.206 270 Q C 0.240 175.907 176.000 -0.555 0.000 0.985 270 Q CA 1.448 56.520 55.803 -1.217 0.000 0.863 270 Q CB 0.369 28.617 28.738 -0.816 0.000 0.904 270 Q HN 0.478 nan 8.270 nan 0.000 0.422 271 N N -0.072 118.450 118.700 -0.297 0.000 2.279 271 N HA 0.196 4.936 4.740 0.000 0.000 0.226 271 N C -0.857 174.593 175.510 -0.100 0.000 1.126 271 N CA 0.355 53.305 53.050 -0.166 0.000 0.846 271 N CB 0.604 39.022 38.487 -0.115 0.000 1.050 271 N HN 0.196 nan 8.380 nan 0.000 0.502 272 A N 1.347 124.109 122.820 -0.098 0.000 2.466 272 A HA 0.075 4.396 4.320 0.000 0.000 0.238 272 A C 0.947 178.531 177.584 -0.000 0.000 1.074 272 A CA -0.242 51.779 52.037 -0.026 0.000 0.774 272 A CB 0.307 19.308 19.000 0.001 0.000 1.015 272 A HN 0.328 nan 8.150 nan 0.000 0.498 273 E N 2.087 122.303 120.200 0.027 0.000 2.373 273 E HA 0.213 4.564 4.350 0.000 0.000 0.263 273 E C -0.456 176.187 176.600 0.072 0.000 1.073 273 E CA -0.291 56.130 56.400 0.036 0.000 0.894 273 E CB 0.438 30.158 29.700 0.034 0.000 1.008 273 E HN 0.366 nan 8.360 nan 0.000 0.420 274 S N 1.654 117.390 115.700 0.060 0.000 2.568 274 S HA 0.135 4.605 4.470 0.000 0.000 0.282 274 S C 0.255 174.911 174.600 0.094 0.000 1.338 274 S CA -0.364 57.887 58.200 0.085 0.000 1.045 274 S CB 0.301 63.529 63.200 0.047 0.000 0.873 274 S HN 0.346 nan 8.310 nan 0.000 0.516 275 R N 2.175 122.751 120.500 0.126 0.000 2.681 275 R HA 0.224 4.564 4.340 0.000 0.000 0.277 275 R C 0.622 176.900 176.300 -0.037 0.000 1.563 275 R CA -0.228 55.893 56.100 0.036 0.000 1.673 275 R CB 0.186 30.495 30.300 0.015 0.000 1.258 275 R HN 0.617 nan 8.270 nan 0.000 0.650 276 R N 0.621 121.113 120.500 -0.013 0.000 2.152 276 R HA -0.135 4.205 4.340 0.000 0.000 0.232 276 R C 1.364 177.623 176.300 -0.069 0.000 1.117 276 R CA 1.764 57.848 56.100 -0.027 0.000 0.981 276 R CB 0.120 30.415 30.300 -0.009 0.000 0.870 276 R HN 0.447 nan 8.270 nan 0.000 0.451 277 D N 0.570 120.923 120.400 -0.079 0.000 2.182 277 D HA -0.130 4.510 4.640 0.000 0.000 0.201 277 D C 1.707 177.919 176.300 -0.146 0.000 0.986 277 D CA 1.013 54.956 54.000 -0.095 0.000 0.847 277 D CB -0.265 40.488 40.800 -0.079 0.000 0.942 277 D HN 0.086 nan 8.370 nan 0.000 0.467 278 V N 1.165 120.940 119.914 -0.232 0.000 2.427 278 V HA -0.196 3.924 4.120 0.000 0.000 0.248 278 V C 2.788 178.726 176.094 -0.260 0.000 1.051 278 V CA 1.034 63.125 62.300 -0.348 0.000 1.048 278 V CB -0.466 30.897 31.823 -0.767 0.000 0.666 278 V HN 0.220 nan 8.190 nan 0.000 0.456 279 L N 0.111 121.219 121.223 -0.190 0.000 2.093 279 L HA -0.087 4.254 4.340 0.000 0.000 0.208 279 L C 2.765 179.579 176.870 -0.094 0.000 1.085 279 L CA 1.444 56.217 54.840 -0.112 0.000 0.755 279 L CB -0.944 41.084 42.059 -0.051 0.000 0.904 279 L HN 0.342 nan 8.230 nan 0.000 0.435 280 A N -0.134 122.632 122.820 -0.091 0.000 1.902 280 A HA -0.189 4.132 4.320 0.000 0.000 0.217 280 A C 2.544 180.072 177.584 -0.093 0.000 1.181 280 A CA 2.123 54.111 52.037 -0.081 0.000 0.623 280 A CB -0.612 18.344 19.000 -0.072 0.000 0.818 280 A HN 0.365 nan 8.150 nan 0.000 0.443 281 S N -0.113 115.521 115.700 -0.109 0.000 2.368 281 S HA -0.054 4.416 4.470 0.000 0.000 0.225 281 S C 2.335 176.869 174.600 -0.110 0.000 1.030 281 S CA 1.205 59.339 58.200 -0.110 0.000 0.999 281 S CB -0.529 62.597 63.200 -0.123 0.000 0.844 281 S HN 0.813 nan 8.310 nan 0.000 0.459 282 A N 1.703 124.451 122.820 -0.121 0.000 1.883 282 A HA -0.010 4.311 4.320 0.000 0.000 0.217 282 A C 2.370 179.904 177.584 -0.085 0.000 1.186 282 A CA 1.911 53.881 52.037 -0.111 0.000 0.624 282 A CB -1.174 17.761 19.000 -0.110 0.000 0.822 282 A HN 0.535 nan 8.150 nan 0.000 0.444 283 A N -0.624 122.151 122.820 -0.076 0.000 1.933 283 A HA -0.151 4.169 4.320 0.000 0.000 0.218 283 A C 2.245 179.788 177.584 -0.069 0.000 1.175 283 A CA 1.739 53.741 52.037 -0.058 0.000 0.628 283 A CB -0.478 18.491 19.000 -0.051 0.000 0.814 283 A HN 0.567 nan 8.150 nan 0.000 0.444 284 R N -0.342 120.105 120.500 -0.089 0.000 2.081 284 R HA -0.076 4.265 4.340 0.000 0.000 0.235 284 R C 1.921 178.172 176.300 -0.081 0.000 1.131 284 R CA 1.679 57.718 56.100 -0.102 0.000 0.960 284 R CB -0.404 29.835 30.300 -0.101 0.000 0.856 284 R HN 0.538 nan 8.270 nan 0.000 0.436 285 I N 0.745 121.270 120.570 -0.074 0.000 2.163 285 I HA -0.318 3.852 4.170 0.000 0.000 0.243 285 I C 2.114 178.206 176.117 -0.040 0.000 1.085 285 I CA 0.985 62.248 61.300 -0.062 0.000 1.347 285 I CB -0.210 37.743 38.000 -0.078 0.000 1.044 285 I HN 0.230 nan 8.210 nan 0.000 0.408 286 I N 0.892 121.442 120.570 -0.034 0.000 2.226 286 I HA -0.286 3.884 4.170 0.000 0.000 0.245 286 I C 2.824 178.958 176.117 0.029 0.000 1.100 286 I CA 1.803 63.101 61.300 -0.003 0.000 1.374 286 I CB -1.477 36.523 38.000 -0.001 0.000 1.057 286 I HN 0.208 nan 8.210 nan 0.000 0.413 287 A N 0.478 123.308 122.820 0.016 0.000 1.902 287 A HA -0.194 4.126 4.320 0.000 0.000 0.217 287 A C 2.179 179.785 177.584 0.037 0.000 1.181 287 A CA 1.442 53.505 52.037 0.044 0.000 0.623 287 A CB -0.608 18.302 19.000 -0.149 0.000 0.818 287 A HN 0.494 nan 8.150 nan 0.000 0.443 288 E N -0.777 119.414 120.200 -0.015 0.000 2.347 288 E HA -0.048 4.302 4.350 0.000 0.000 0.196 288 E C 1.784 178.392 176.600 0.012 0.000 1.008 288 E CA 0.488 56.882 56.400 -0.010 0.000 0.852 288 E CB -0.198 29.481 29.700 -0.034 0.000 0.783 288 E HN 0.616 nan 8.360 nan 0.000 0.505 289 G N 0.636 109.446 108.800 0.017 0.000 2.813 289 G HA2 0.060 4.020 3.960 0.000 0.000 0.209 289 G HA3 0.060 4.020 3.960 0.000 0.000 0.209 289 G C 0.757 175.678 174.900 0.034 0.000 1.150 289 G CA -0.134 44.977 45.100 0.019 0.000 0.785 289 G HN -0.022 nan 8.290 nan 0.000 0.535 290 L N 0.000 121.259 121.223 0.060 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.881 54.840 0.068 0.000 0.813 290 L CB 0.000 42.132 42.059 0.121 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502