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 3hlw_1_B DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCGTSKVM 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 0.000 174.720 174.700 0.034 0.000 1.109 26 T CA 0.000 62.122 62.100 0.037 0.000 1.349 26 T CB 0.000 68.889 68.868 0.034 0.000 0.612 27 S N 0.149 115.873 115.700 0.040 0.000 2.634 27 S HA 0.857 5.327 4.470 -0.000 0.000 0.296 27 S C 1.511 176.128 174.600 0.028 0.000 1.104 27 S CA 0.054 58.273 58.200 0.031 0.000 0.920 27 S CB 1.422 64.641 63.200 0.032 0.000 1.111 27 S HN 0.580 nan 8.310 nan 0.000 0.493 28 A N 1.275 124.107 122.820 0.019 0.000 1.908 28 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 28 A C 2.036 179.624 177.584 0.006 0.000 1.181 28 A CA 1.983 54.027 52.037 0.011 0.000 0.627 28 A CB -1.376 17.628 19.000 0.007 0.000 0.818 28 A HN 0.955 nan 8.150 nan 0.000 0.445 29 V N 0.006 119.925 119.914 0.009 0.000 2.490 29 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 29 V C 2.746 178.838 176.094 -0.004 0.000 1.061 29 V CA 2.032 64.331 62.300 -0.001 0.000 1.064 29 V CB -0.702 31.127 31.823 0.010 0.000 0.670 29 V HN 0.545 nan 8.190 nan 0.000 0.461 30 Q N -0.277 119.542 119.800 0.032 0.000 2.050 30 Q HA -0.242 4.097 4.340 -0.000 0.000 0.202 30 Q C 2.302 178.323 176.000 0.034 0.000 0.980 30 Q CA 1.801 57.647 55.803 0.071 0.000 0.840 30 Q CB -0.416 28.384 28.738 0.103 0.000 0.898 30 Q HN 0.698 nan 8.270 nan 0.000 0.424 31 Q N 0.404 120.218 119.800 0.022 0.000 2.061 31 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 31 Q C 2.096 178.078 176.000 -0.030 0.000 0.984 31 Q CA 1.400 57.208 55.803 0.010 0.000 0.846 31 Q CB -0.032 28.712 28.738 0.010 0.000 0.902 31 Q HN 0.286 nan 8.270 nan 0.000 0.421 32 K N 0.230 120.602 120.400 -0.047 0.000 2.057 32 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 32 K C 2.065 178.584 176.600 -0.134 0.000 1.050 32 K CA 0.931 57.175 56.287 -0.072 0.000 0.935 32 K CB -0.048 32.416 32.500 -0.060 0.000 0.715 32 K HN 0.163 nan 8.250 nan 0.000 0.439 33 L N 0.343 121.444 121.223 -0.203 0.000 2.056 33 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 33 L C 2.564 179.107 176.870 -0.545 0.000 1.078 33 L CA 1.012 55.612 54.840 -0.400 0.000 0.749 33 L CB -0.530 41.209 42.059 -0.532 0.000 0.901 33 L HN 0.200 nan 8.230 nan 0.000 0.433 34 A N 0.058 122.631 122.820 -0.412 0.000 1.933 34 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 34 A C 2.522 180.073 177.584 -0.056 0.000 1.175 34 A CA 1.664 53.611 52.037 -0.149 0.000 0.628 34 A CB -0.623 18.446 19.000 0.115 0.000 0.814 34 A HN 0.395 nan 8.150 nan 0.000 0.444 35 A N -0.410 122.372 122.820 -0.063 0.000 1.898 35 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 35 A C 2.128 179.685 177.584 -0.044 0.000 1.181 35 A CA 1.673 53.690 52.037 -0.033 0.000 0.620 35 A CB -0.608 18.372 19.000 -0.032 0.000 0.819 35 A HN 0.761 nan 8.150 nan 0.000 0.442 36 L N 0.206 121.376 121.223 -0.089 0.000 2.046 36 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 36 L C 2.242 179.080 176.870 -0.054 0.000 1.077 36 L CA 2.760 57.546 54.840 -0.091 0.000 0.747 36 L CB -0.660 41.317 42.059 -0.137 0.000 0.896 36 L HN 0.606 nan 8.230 nan 0.000 0.432 37 E N -0.343 119.833 120.200 -0.040 0.000 2.051 37 E HA -0.324 4.026 4.350 -0.000 0.000 0.192 37 E C 2.280 178.954 176.600 0.123 0.000 0.991 37 E CA 1.593 58.049 56.400 0.093 0.000 0.799 37 E CB -0.150 29.644 29.700 0.157 0.000 0.748 37 E HN 0.542 nan 8.360 nan 0.000 0.449 38 K N 0.168 120.617 120.400 0.080 0.000 2.063 38 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 38 K C 2.330 178.969 176.600 0.065 0.000 1.048 38 K CA 1.546 57.879 56.287 0.077 0.000 0.928 38 K CB -0.279 32.255 32.500 0.056 0.000 0.713 38 K HN 0.016 nan 8.250 nan 0.000 0.442 39 S N 0.069 115.792 115.700 0.039 0.000 2.382 39 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 39 S C 1.917 176.547 174.600 0.049 0.000 1.027 39 S CA 1.859 60.076 58.200 0.028 0.000 0.991 39 S CB -0.389 62.810 63.200 -0.002 0.000 0.823 39 S HN 0.559 nan 8.310 nan 0.000 0.469 40 S N -0.084 115.659 115.700 0.071 0.000 2.423 40 S HA 0.193 4.663 4.470 -0.000 0.000 0.231 40 S C 1.812 176.554 174.600 0.236 0.000 1.014 40 S CA 1.374 59.654 58.200 0.133 0.000 0.965 40 S CB -0.916 62.352 63.200 0.113 0.000 0.785 40 S HN 1.405 nan 8.310 nan 0.000 0.495 41 G N 0.151 109.066 108.800 0.192 0.000 2.179 41 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.260 41 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.260 41 G C 0.452 175.444 174.900 0.153 0.000 0.977 41 G CA 0.261 45.452 45.100 0.153 0.000 0.641 41 G HN 1.157 nan 8.290 nan 0.000 0.533 42 G N -1.013 107.936 108.800 0.248 0.000 3.119 42 G HA2 0.689 4.649 3.960 -0.000 0.000 0.206 42 G HA3 0.689 4.649 3.960 -0.000 0.000 0.206 42 G C -0.354 174.608 174.900 0.103 0.000 1.313 42 G CA -0.226 44.887 45.100 0.021 0.000 1.010 42 G HN 0.587 nan 8.290 nan 0.000 0.578 43 R N -0.518 119.954 120.500 -0.047 0.000 2.409 43 R HA 0.559 4.899 4.340 -0.000 0.000 0.313 43 R C -1.697 174.873 176.300 0.449 0.000 0.953 43 R CA -0.603 55.606 56.100 0.181 0.000 0.849 43 R CB 1.263 31.590 30.300 0.045 0.000 1.171 43 R HN 0.347 nan 8.270 nan 0.000 0.458 44 L N 3.400 124.980 121.223 0.594 0.000 2.329 44 L HA 0.743 5.083 4.340 -0.000 0.000 0.279 44 L C -0.723 176.464 176.870 0.528 0.000 1.014 44 L CA -0.076 55.117 54.840 0.589 0.000 0.814 44 L CB 2.079 44.395 42.059 0.428 0.000 1.257 44 L HN 0.723 nan 8.230 nan 0.000 0.424 45 G N 4.384 113.249 108.800 0.109 0.000 2.609 45 G HA2 0.634 4.594 3.960 -0.000 0.000 0.308 45 G HA3 0.634 4.594 3.960 -0.000 0.000 0.308 45 G C -1.849 173.049 174.900 -0.004 0.000 1.369 45 G CA -0.412 44.651 45.100 -0.061 0.000 0.958 45 G HN 0.535 nan 8.290 nan 0.000 0.499 46 V N 0.764 120.757 119.914 0.133 0.000 2.709 46 V HA 0.868 4.988 4.120 -0.000 0.000 0.308 46 V C -0.086 176.067 176.094 0.098 0.000 1.062 46 V CA -0.781 61.575 62.300 0.093 0.000 0.901 46 V CB 1.785 33.669 31.823 0.101 0.000 1.003 46 V HN 1.249 nan 8.190 nan 0.000 0.425 47 A N 4.438 127.296 122.820 0.064 0.000 2.402 47 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 47 A C -1.488 176.115 177.584 0.031 0.000 1.051 47 A CA -0.401 51.671 52.037 0.058 0.000 0.716 47 A CB 1.406 20.447 19.000 0.068 0.000 1.223 47 A HN 0.962 nan 8.150 nan 0.000 0.425 48 L N 3.273 124.512 121.223 0.026 0.000 2.329 48 L HA 0.839 5.179 4.340 -0.000 0.000 0.279 48 L C -1.148 175.721 176.870 -0.001 0.000 1.014 48 L CA -0.383 54.461 54.840 0.007 0.000 0.814 48 L CB 1.202 43.269 42.059 0.013 0.000 1.257 48 L HN 0.582 nan 8.230 nan 0.000 0.424 49 I N 4.061 124.618 120.570 -0.022 0.000 2.418 49 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 49 I C -1.071 175.014 176.117 -0.054 0.000 1.008 49 I CA -0.584 60.697 61.300 -0.031 0.000 1.104 49 I CB 1.757 39.736 38.000 -0.036 0.000 1.264 49 I HN 0.551 nan 8.210 nan 0.000 0.438 50 D N 4.657 125.030 120.400 -0.045 0.000 2.396 50 D HA 0.090 4.730 4.640 -0.000 0.000 0.225 50 D C 1.222 177.483 176.300 -0.065 0.000 1.121 50 D CA -0.296 53.666 54.000 -0.063 0.000 0.853 50 D CB 1.413 42.187 40.800 -0.042 0.000 1.043 50 D HN 0.666 nan 8.370 nan 0.000 0.500 51 T N 0.882 115.382 114.554 -0.090 0.000 3.163 51 T HA 0.039 4.389 4.350 -0.000 0.000 0.260 51 T C 1.624 176.290 174.700 -0.058 0.000 1.156 51 T CA 0.653 62.709 62.100 -0.074 0.000 1.072 51 T CB 0.036 68.849 68.868 -0.091 0.000 0.937 51 T HN 0.268 nan 8.240 nan 0.000 0.528 52 A N 2.490 125.273 122.820 -0.061 0.000 1.968 52 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 52 A C 1.825 179.391 177.584 -0.030 0.000 1.169 52 A CA 1.410 53.419 52.037 -0.046 0.000 0.638 52 A CB -0.191 18.777 19.000 -0.052 0.000 0.812 52 A HN 0.757 nan 8.150 nan 0.000 0.446 53 D N -4.895 115.488 120.400 -0.027 0.000 2.523 53 D HA 0.055 4.695 4.640 -0.000 0.000 0.269 53 D C 0.069 176.360 176.300 -0.015 0.000 1.374 53 D CA 0.171 54.161 54.000 -0.017 0.000 0.820 53 D CB -0.788 40.004 40.800 -0.013 0.000 1.211 53 D HN 0.110 nan 8.370 nan 0.000 0.502 54 N N 0.282 118.970 118.700 -0.020 0.000 2.828 54 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 54 N C -0.221 175.283 175.510 -0.011 0.000 1.044 54 N CA 1.499 54.539 53.050 -0.016 0.000 0.851 54 N CB -2.198 36.283 38.487 -0.010 0.000 1.136 54 N HN 0.701 nan 8.380 nan 0.000 0.572 55 T N -1.900 112.648 114.554 -0.010 0.000 2.860 55 T HA 0.502 4.852 4.350 -0.000 0.000 0.299 55 T C 0.314 175.013 174.700 -0.001 0.000 1.045 55 T CA -0.205 61.894 62.100 -0.003 0.000 1.071 55 T CB 1.943 70.811 68.868 -0.000 0.000 0.985 55 T HN 0.173 nan 8.240 nan 0.000 0.537 56 Q N 0.098 119.903 119.800 0.008 0.000 2.456 56 Q HA 0.724 5.064 4.340 -0.000 0.000 0.283 56 Q C -1.167 174.848 176.000 0.025 0.000 1.084 56 Q CA -1.074 54.737 55.803 0.014 0.000 0.801 56 Q CB 2.754 31.502 28.738 0.017 0.000 1.434 56 Q HN 0.582 nan 8.270 nan 0.000 0.419 60 Y N 3.127 123.459 120.300 0.054 0.000 2.315 60 Y HA 0.491 5.040 4.550 -0.000 0.000 0.324 60 Y C 0.299 176.265 175.900 0.109 0.000 1.062 60 Y CA -0.694 57.448 58.100 0.070 0.000 1.159 60 Y CB 1.295 39.792 38.460 0.063 0.000 1.145 60 Y HN 0.596 nan 8.280 nan 0.000 0.442 61 R N 2.846 123.159 120.500 -0.311 0.000 3.516 61 R HA -0.226 4.113 4.340 -0.000 0.000 0.271 61 R C 1.144 177.508 176.300 0.106 0.000 1.098 61 R CA 0.778 56.828 56.100 -0.083 0.000 0.732 61 R CB -1.648 28.689 30.300 0.062 0.000 1.152 61 R HN 0.987 nan 8.270 nan 0.000 0.455 62 G N 0.240 109.077 108.800 0.061 0.000 2.470 62 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 62 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 62 G C 0.812 175.764 174.900 0.086 0.000 1.121 62 G CA 0.857 46.011 45.100 0.088 0.000 0.766 62 G HN 0.385 nan 8.290 nan 0.000 0.553 63 D N 0.050 120.484 120.400 0.057 0.000 2.431 63 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 63 D C 0.354 176.667 176.300 0.021 0.000 1.130 63 D CA -0.002 54.019 54.000 0.035 0.000 0.834 63 D CB 0.680 41.485 40.800 0.007 0.000 0.985 63 D HN 0.417 nan 8.370 nan 0.000 0.504 64 E N 1.063 121.295 120.200 0.053 0.000 2.313 64 E HA 0.308 4.658 4.350 -0.000 0.000 0.272 64 E C 0.210 176.787 176.600 -0.039 0.000 1.038 64 E CA -0.452 55.919 56.400 -0.047 0.000 0.863 64 E CB 1.821 31.439 29.700 -0.138 0.000 1.060 64 E HN -0.138 nan 8.360 nan 0.000 0.402 65 R N 1.646 122.036 120.500 -0.183 0.000 2.441 65 R HA 0.351 4.691 4.340 -0.000 0.000 0.284 65 R C -0.803 175.272 176.300 -0.374 0.000 1.070 65 R CA 0.045 56.040 56.100 -0.175 0.000 1.047 65 R CB 0.480 30.680 30.300 -0.168 0.000 1.016 65 R HN 0.330 nan 8.270 nan 0.000 0.477 66 F N 2.584 122.348 119.950 -0.311 0.000 2.576 66 F HA 0.360 4.887 4.527 -0.000 0.000 0.313 66 F C -1.934 173.678 175.800 -0.314 0.000 1.078 66 F CA -2.760 55.041 58.000 -0.332 0.000 0.921 66 F CB 1.940 40.632 39.000 -0.512 0.000 1.232 66 F HN 0.356 nan 8.300 nan 0.000 0.459 67 P HA 0.160 nan 4.420 nan 0.000 0.271 67 P C 0.244 177.614 177.300 0.118 0.000 1.233 67 P CA 0.084 63.194 63.100 0.017 0.000 0.764 67 P CB 0.736 32.456 31.700 0.034 0.000 0.825 68 M N 1.487 121.150 119.600 0.105 0.000 2.175 68 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 68 M C 1.194 177.648 176.300 0.257 0.000 1.063 68 M CA 1.015 56.493 55.300 0.298 0.000 1.119 68 M CB -0.719 32.001 32.600 0.200 0.000 1.377 68 M HN 0.420 nan 8.290 nan 0.000 0.415 69 C N -0.421 118.967 119.300 0.148 0.000 0.168 69 C HA -0.274 4.186 4.460 -0.000 0.000 0.017 69 C C 2.246 177.302 174.990 0.109 0.000 0.171 69 C CA 0.320 59.403 59.018 0.110 0.000 0.499 69 C CB -1.801 26.001 27.740 0.103 0.000 3.212 69 C HN 0.716 nan 8.230 nan 0.000 1.118 70 G N 0.279 109.128 108.800 0.082 0.000 2.501 70 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 70 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 70 G C 1.267 176.220 174.900 0.089 0.000 1.114 70 G CA 2.263 47.407 45.100 0.073 0.000 0.757 70 G HN 1.378 nan 8.290 nan 0.000 0.559 71 T N -0.554 114.065 114.554 0.107 0.000 3.007 71 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 71 T C 2.487 177.299 174.700 0.186 0.000 1.107 71 T CA 1.625 63.794 62.100 0.114 0.000 1.118 71 T CB -0.411 68.504 68.868 0.079 0.000 0.889 71 T HN 0.401 nan 8.240 nan 0.000 0.506 72 S N 1.488 117.320 115.700 0.219 0.000 2.474 72 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 72 S C 1.862 176.602 174.600 0.233 0.000 0.997 72 S CA 0.447 58.829 58.200 0.304 0.000 0.949 72 S CB -0.491 62.865 63.200 0.260 0.000 0.766 72 S HN 0.610 nan 8.310 nan 0.000 0.517 73 K N 0.832 121.322 120.400 0.150 0.000 2.209 73 K HA 0.030 4.349 4.320 -0.000 0.000 0.204 73 K C 1.860 178.512 176.600 0.087 0.000 1.048 73 K CA 1.112 57.459 56.287 0.100 0.000 0.940 73 K CB -0.399 32.141 32.500 0.067 0.000 0.729 73 K HN 0.284 nan 8.250 nan 0.000 0.451 74 V N 1.083 121.062 119.914 0.108 0.000 2.358 74 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 74 V C 2.231 178.382 176.094 0.095 0.000 1.047 74 V CA 1.599 63.961 62.300 0.103 0.000 1.035 74 V CB -0.300 31.588 31.823 0.109 0.000 0.658 74 V HN 0.325 nan 8.190 nan 0.000 0.452 75 M N 0.562 120.220 119.600 0.096 0.000 2.159 75 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 75 M C 2.027 178.344 176.300 0.029 0.000 1.063 75 M CA 2.077 57.397 55.300 0.035 0.000 1.110 75 M CB -0.617 31.840 32.600 -0.239 0.000 1.374 75 M HN 0.273 nan 8.290 nan 0.000 0.411 76 A N -0.412 122.441 122.820 0.054 0.000 1.873 76 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 76 A C 2.349 179.900 177.584 -0.055 0.000 1.186 76 A CA 1.898 53.942 52.037 0.011 0.000 0.616 76 A CB -1.430 17.600 19.000 0.050 0.000 0.823 76 A HN 0.594 nan 8.150 nan 0.000 0.442 77 A N -0.107 122.701 122.820 -0.021 0.000 1.902 77 A HA 0.141 4.460 4.320 -0.000 0.000 0.217 77 A C 2.494 180.074 177.584 -0.007 0.000 1.181 77 A CA 2.157 54.187 52.037 -0.011 0.000 0.623 77 A CB -1.010 17.995 19.000 0.008 0.000 0.818 77 A HN 1.073 nan 8.150 nan 0.000 0.443 78 A N -0.194 122.604 122.820 -0.037 0.000 1.933 78 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 78 A C 2.483 179.711 177.584 -0.594 0.000 1.175 78 A CA 2.003 53.971 52.037 -0.115 0.000 0.628 78 A CB -0.951 18.099 19.000 0.083 0.000 0.814 78 A HN 1.056 nan 8.150 nan 0.000 0.444 79 A N -0.575 121.708 122.820 -0.895 0.000 1.902 79 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 79 A C 2.205 179.464 177.584 -0.541 0.000 1.181 79 A CA 1.814 53.100 52.037 -1.251 0.000 0.623 79 A CB -0.845 17.755 19.000 -0.667 0.000 0.818 79 A HN 0.392 nan 8.150 nan 0.000 0.443 80 V N -0.044 119.703 119.914 -0.278 0.000 2.427 80 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 80 V C 2.523 178.570 176.094 -0.078 0.000 1.051 80 V CA 1.694 63.920 62.300 -0.123 0.000 1.048 80 V CB -0.695 31.097 31.823 -0.052 0.000 0.666 80 V HN 0.558 nan 8.190 nan 0.000 0.456 81 L N -0.013 121.172 121.223 -0.063 0.000 2.046 81 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 81 L C 2.629 179.470 176.870 -0.048 0.000 1.077 81 L CA 1.735 56.567 54.840 -0.013 0.000 0.747 81 L CB -0.539 41.535 42.059 0.025 0.000 0.896 81 L HN 0.295 nan 8.230 nan 0.000 0.432 82 K N 0.387 120.711 120.400 -0.126 0.000 2.057 82 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 82 K C 2.054 178.640 176.600 -0.024 0.000 1.049 82 K CA 1.586 57.845 56.287 -0.046 0.000 0.931 82 K CB -0.208 32.277 32.500 -0.025 0.000 0.714 82 K HN 0.284 nan 8.250 nan 0.000 0.440 83 Q N -0.128 119.635 119.800 -0.061 0.000 2.135 83 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 83 Q C 1.926 177.923 176.000 -0.006 0.000 0.981 83 Q CA 1.855 57.645 55.803 -0.023 0.000 0.856 83 Q CB -0.223 28.495 28.738 -0.033 0.000 0.902 83 Q HN 0.552 nan 8.270 nan 0.000 0.425 84 S N 0.221 115.917 115.700 -0.007 0.000 2.507 84 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 84 S C 1.369 175.973 174.600 0.007 0.000 0.988 84 S CA 0.737 58.940 58.200 0.005 0.000 0.944 84 S CB -0.081 63.127 63.200 0.013 0.000 0.762 84 S HN 0.325 nan 8.310 nan 0.000 0.526 85 E N 1.000 121.206 120.200 0.010 0.000 2.204 85 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 85 E C 1.993 178.602 176.600 0.015 0.000 0.989 85 E CA 1.548 57.957 56.400 0.015 0.000 0.824 85 E CB -0.107 29.610 29.700 0.027 0.000 0.756 85 E HN 0.949 nan 8.360 nan 0.000 0.477 86 T N -2.741 111.822 114.554 0.015 0.000 2.999 86 T HA 0.071 4.421 4.350 -0.000 0.000 0.247 86 T C 0.986 175.692 174.700 0.011 0.000 1.012 86 T CA -0.286 61.823 62.100 0.015 0.000 1.048 86 T CB 0.216 69.095 68.868 0.019 0.000 1.020 86 T HN -0.111 nan 8.240 nan 0.000 0.478 87 Q N 1.587 121.393 119.800 0.010 0.000 2.673 87 Q HA 0.484 4.824 4.340 -0.000 0.000 0.224 87 Q C 1.316 177.321 176.000 0.008 0.000 1.226 87 Q CA -0.331 55.477 55.803 0.008 0.000 1.019 87 Q CB 1.191 29.934 28.738 0.008 0.000 1.312 87 Q HN 0.563 nan 8.270 nan 0.000 0.566 88 K N 1.513 121.918 120.400 0.007 0.000 2.152 88 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 88 K C 1.407 178.011 176.600 0.007 0.000 1.048 88 K CA 1.537 57.827 56.287 0.006 0.000 0.933 88 K CB -0.059 32.444 32.500 0.005 0.000 0.721 88 K HN 0.337 nan 8.250 nan 0.000 0.447 89 Q N -0.991 118.814 119.800 0.008 0.000 2.188 89 Q HA 0.340 4.680 4.340 -0.000 0.000 0.212 89 Q C 1.449 177.456 176.000 0.012 0.000 0.846 89 Q CA -0.180 55.629 55.803 0.009 0.000 0.989 89 Q CB 0.442 29.184 28.738 0.007 0.000 1.114 89 Q HN 0.458 nan 8.270 nan 0.000 0.488 90 L N -0.196 121.035 121.223 0.013 0.000 2.042 90 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 90 L C 1.332 178.215 176.870 0.022 0.000 1.076 90 L CA 1.870 56.719 54.840 0.014 0.000 0.749 90 L CB -0.230 41.836 42.059 0.011 0.000 0.893 90 L HN 0.360 nan 8.230 nan 0.000 0.432 91 L N -0.167 121.077 121.223 0.035 0.000 2.265 91 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 91 L C 1.585 178.482 176.870 0.044 0.000 1.117 91 L CA 0.739 55.614 54.840 0.059 0.000 0.782 91 L CB -0.738 41.377 42.059 0.093 0.000 0.914 91 L HN 0.446 nan 8.230 nan 0.000 0.441 92 N N -0.487 118.229 118.700 0.028 0.000 2.412 92 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 92 N C 0.779 176.293 175.510 0.006 0.000 1.101 92 N CA 0.162 53.223 53.050 0.017 0.000 0.881 92 N CB 0.103 38.598 38.487 0.014 0.000 0.969 92 N HN 0.429 nan 8.380 nan 0.000 0.459 93 Q N 2.425 122.229 119.800 0.006 0.000 2.289 93 Q HA 0.113 4.453 4.340 -0.000 0.000 0.273 93 Q C -2.474 173.521 176.000 -0.009 0.000 1.029 93 Q CA -1.364 54.439 55.803 -0.000 0.000 0.896 93 Q CB 0.737 29.476 28.738 0.001 0.000 1.182 93 Q HN 0.020 nan 8.270 nan 0.000 0.385 94 P HA 0.085 nan 4.420 nan 0.000 0.275 94 P C -1.281 176.009 177.300 -0.017 0.000 1.227 94 P CA -0.179 62.909 63.100 -0.019 0.000 0.781 94 P CB 0.946 32.637 31.700 -0.015 0.000 0.906 95 V N 3.131 123.030 119.914 -0.025 0.000 2.531 95 V HA 0.199 4.319 4.120 -0.000 0.000 0.301 95 V C 0.257 176.341 176.094 -0.017 0.000 1.034 95 V CA -0.712 61.577 62.300 -0.019 0.000 0.865 95 V CB 1.600 33.409 31.823 -0.022 0.000 0.995 95 V HN 0.492 nan 8.190 nan 0.000 0.424 96 E N 4.552 124.747 120.200 -0.008 0.000 2.376 96 E HA 0.237 4.587 4.350 -0.000 0.000 0.266 96 E C -0.844 175.756 176.600 0.001 0.000 1.009 96 E CA -0.124 56.275 56.400 -0.002 0.000 0.902 96 E CB 0.862 30.562 29.700 0.001 0.000 0.972 96 E HN 0.355 nan 8.360 nan 0.000 0.439 97 I N 3.826 124.401 120.570 0.008 0.000 2.354 97 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 97 I C 0.104 176.229 176.117 0.012 0.000 1.007 97 I CA -0.453 60.854 61.300 0.012 0.000 1.167 97 I CB 0.912 38.929 38.000 0.028 0.000 1.320 97 I HN 0.319 nan 8.210 nan 0.000 0.458 98 K N 7.009 127.414 120.400 0.007 0.000 2.118 98 K HA 0.422 4.742 4.320 -0.000 0.000 0.254 98 K C -1.640 174.962 176.600 0.003 0.000 0.961 98 K CA -1.467 54.823 56.287 0.005 0.000 0.876 98 K CB 1.355 33.857 32.500 0.005 0.000 1.077 98 K HN 0.128 nan 8.250 nan 0.000 0.440 99 P HA -0.238 nan 4.420 nan 0.000 0.216 99 P C 0.718 178.018 177.300 0.000 0.000 1.150 99 P CA 1.338 64.437 63.100 -0.002 0.000 0.843 99 P CB 0.124 31.822 31.700 -0.003 0.000 0.787 100 A N -0.537 122.285 122.820 0.003 0.000 2.121 100 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 100 A C 1.717 179.305 177.584 0.007 0.000 1.154 100 A CA 1.538 53.578 52.037 0.005 0.000 0.679 100 A CB -1.069 17.934 19.000 0.005 0.000 0.795 100 A HN 0.096 nan 8.150 nan 0.000 0.458 101 D N -0.133 120.271 120.400 0.006 0.000 2.277 101 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 101 D C 0.604 176.910 176.300 0.010 0.000 0.962 101 D CA 0.297 54.302 54.000 0.009 0.000 0.865 101 D CB -0.195 40.609 40.800 0.007 0.000 0.939 101 D HN 0.401 nan 8.370 nan 0.000 0.510 102 L N 1.555 122.782 121.223 0.006 0.000 2.455 102 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 102 L C 1.172 178.051 176.870 0.015 0.000 1.174 102 L CA -0.408 54.436 54.840 0.006 0.000 0.869 102 L CB 0.803 42.860 42.059 -0.004 0.000 1.130 102 L HN -0.128 nan 8.230 nan 0.000 0.474 103 V N 0.662 120.591 119.914 0.024 0.000 6.597 103 V HA 0.334 4.454 4.120 -0.000 0.000 0.271 103 V C 1.021 177.145 176.094 0.050 0.000 1.646 103 V CA 0.053 62.376 62.300 0.038 0.000 0.583 103 V CB 0.517 32.368 31.823 0.047 0.000 1.516 103 V HN 0.846 nan 8.190 nan 0.000 0.369 104 N N -1.059 117.689 118.700 0.079 0.000 2.353 104 N HA 0.079 4.819 4.740 -0.000 0.000 0.185 104 N C -0.254 175.368 175.510 0.187 0.000 1.098 104 N CA 0.449 53.561 53.050 0.103 0.000 0.872 104 N CB 0.328 38.871 38.487 0.093 0.000 0.970 104 N HN 0.860 nan 8.380 nan 0.000 0.467 105 Y N 0.878 121.189 120.300 0.019 0.000 2.301 105 Y HA 0.322 4.872 4.550 -0.000 0.000 0.334 105 Y C -1.481 174.432 175.900 0.022 0.000 1.158 105 Y CA -0.878 57.236 58.100 0.023 0.000 1.266 105 Y CB 0.538 39.017 38.460 0.031 0.000 1.153 105 Y HN -0.024 nan 8.280 nan 0.000 0.453 106 N N 7.318 125.859 118.700 -0.266 0.000 2.672 106 N HA 0.157 4.897 4.740 -0.000 0.000 0.295 106 N C -2.605 172.752 175.510 -0.255 0.000 1.924 106 N CA -1.140 51.797 53.050 -0.190 0.000 0.851 106 N CB 1.147 39.585 38.487 -0.081 0.000 1.281 106 N HN 0.461 nan 8.380 nan 0.000 0.494 107 P HA -0.027 nan 4.420 nan 0.000 0.220 107 P C 1.202 178.363 177.300 -0.232 0.000 1.148 107 P CA 0.742 63.652 63.100 -0.315 0.000 0.803 107 P CB 0.668 32.168 31.700 -0.333 0.000 0.782 108 I N -0.444 120.003 120.570 -0.206 0.000 2.947 108 I HA 0.088 4.257 4.170 -0.000 0.000 0.263 108 I C 2.510 178.614 176.117 -0.022 0.000 1.130 108 I CA 0.701 61.905 61.300 -0.160 0.000 1.448 108 I CB -1.927 35.950 38.000 -0.205 0.000 1.222 108 I HN -0.127 nan 8.210 nan 0.000 0.453 109 A N 1.697 124.501 122.820 -0.027 0.000 1.972 109 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 109 A C 2.165 179.748 177.584 -0.002 0.000 1.169 109 A CA 1.810 53.860 52.037 0.022 0.000 0.635 109 A CB -0.808 18.189 19.000 -0.005 0.000 0.810 109 A HN 0.658 nan 8.150 nan 0.000 0.446 110 E N -0.433 119.730 120.200 -0.061 0.000 2.265 110 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 110 E C 1.284 177.813 176.600 -0.118 0.000 0.996 110 E CA 1.115 57.469 56.400 -0.078 0.000 0.832 110 E CB -0.169 29.477 29.700 -0.090 0.000 0.756 110 E HN 0.340 nan 8.360 nan 0.000 0.491 111 K N 0.293 120.580 120.400 -0.189 0.000 2.365 111 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 111 K C 0.974 177.260 176.600 -0.523 0.000 1.045 111 K CA 0.752 56.819 56.287 -0.366 0.000 0.962 111 K CB 0.055 32.263 32.500 -0.487 0.000 0.759 111 K HN 0.459 nan 8.250 nan 0.000 0.469 112 H N -0.292 118.743 119.070 -0.058 0.000 2.674 112 H HA 0.165 4.721 4.556 -0.000 0.000 0.274 112 H C -0.001 175.305 175.328 -0.036 0.000 1.121 112 H CA -0.368 55.652 56.048 -0.046 0.000 1.132 112 H CB 0.436 30.169 29.762 -0.049 0.000 1.606 112 H HN -0.212 nan 8.280 nan 0.000 0.558 113 V N 2.671 122.595 119.914 0.018 0.000 2.788 113 V HA -0.130 3.990 4.120 -0.000 0.000 0.307 113 V C 0.974 177.074 176.094 0.009 0.000 1.069 113 V CA 0.335 62.641 62.300 0.010 0.000 1.173 113 V CB 0.266 32.082 31.823 -0.013 0.000 0.925 113 V HN 0.656 nan 8.190 nan 0.000 0.492 114 N N 2.238 120.945 118.700 0.011 0.000 2.741 114 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 114 N C 0.134 175.655 175.510 0.018 0.000 1.112 114 N CA 1.259 54.315 53.050 0.009 0.000 0.750 114 N CB -1.052 37.435 38.487 0.001 0.000 1.119 114 N HN 1.017 nan 8.380 nan 0.000 0.561 115 G N -1.543 107.277 108.800 0.033 0.000 2.947 115 G HA2 0.751 4.711 3.960 -0.000 0.000 0.293 115 G HA3 0.751 4.711 3.960 -0.000 0.000 0.293 115 G C -0.676 174.244 174.900 0.035 0.000 1.243 115 G CA 0.393 45.520 45.100 0.044 0.000 0.802 115 G HN 0.373 nan 8.290 nan 0.000 0.560 116 T N -2.595 111.974 114.554 0.024 0.000 2.896 116 T HA 0.771 5.121 4.350 -0.000 0.000 0.297 116 T C -0.604 174.043 174.700 -0.088 0.000 1.108 116 T CA -0.669 61.420 62.100 -0.018 0.000 1.004 116 T CB 2.019 70.875 68.868 -0.020 0.000 1.159 116 T HN 0.480 nan 8.240 nan 0.000 0.499 117 M N 1.991 121.524 119.600 -0.112 0.000 2.518 117 M HA 0.466 4.945 4.480 -0.000 0.000 0.300 117 M C 0.173 176.411 176.300 -0.104 0.000 1.175 117 M CA -0.842 54.348 55.300 -0.183 0.000 0.890 117 M CB 2.901 35.373 32.600 -0.215 0.000 1.710 117 M HN 1.019 nan 8.290 nan 0.000 0.453 118 T N -1.017 113.481 114.554 -0.093 0.000 2.828 118 T HA 0.386 4.736 4.350 -0.000 0.000 0.290 118 T C 1.028 175.703 174.700 -0.042 0.000 1.019 118 T CA -0.724 61.347 62.100 -0.047 0.000 1.031 118 T CB 0.725 69.579 68.868 -0.023 0.000 1.001 118 T HN 0.654 nan 8.240 nan 0.000 0.531 119 L N 1.015 122.228 121.223 -0.017 0.000 2.191 119 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 119 L C 3.088 179.956 176.870 -0.003 0.000 1.103 119 L CA 1.423 56.254 54.840 -0.015 0.000 0.769 119 L CB -0.911 41.149 42.059 0.003 0.000 0.908 119 L HN 0.965 nan 8.230 nan 0.000 0.438 120 A N -0.091 122.762 122.820 0.054 0.000 1.898 120 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 120 A C 2.167 179.761 177.584 0.016 0.000 1.181 120 A CA 1.543 53.671 52.037 0.151 0.000 0.620 120 A CB -0.365 18.764 19.000 0.216 0.000 0.819 120 A HN 0.428 nan 8.150 nan 0.000 0.442 121 E N -0.264 119.921 120.200 -0.025 0.000 2.110 121 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 121 E C 1.916 178.429 176.600 -0.144 0.000 0.988 121 E CA 1.100 57.450 56.400 -0.083 0.000 0.804 121 E CB -0.268 29.362 29.700 -0.118 0.000 0.745 121 E HN 0.621 nan 8.360 nan 0.000 0.458 122 L N 0.533 121.674 121.223 -0.137 0.000 2.093 122 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 122 L C 2.494 179.239 176.870 -0.209 0.000 1.085 122 L CA 0.750 55.508 54.840 -0.137 0.000 0.755 122 L CB -0.182 41.820 42.059 -0.095 0.000 0.904 122 L HN 0.028 nan 8.230 nan 0.000 0.435 123 S N -0.054 115.454 115.700 -0.319 0.000 2.355 123 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 123 S C 2.219 176.317 174.600 -0.836 0.000 1.031 123 S CA 1.199 59.053 58.200 -0.578 0.000 0.993 123 S CB -0.309 62.408 63.200 -0.805 0.000 0.859 123 S HN 0.490 nan 8.310 nan 0.000 0.453 124 A N 1.577 123.864 122.820 -0.888 0.000 1.902 124 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 124 A C 2.342 179.797 177.584 -0.215 0.000 1.181 124 A CA 1.697 53.311 52.037 -0.705 0.000 0.623 124 A CB -1.058 17.747 19.000 -0.325 0.000 0.818 124 A HN 0.507 nan 8.150 nan 0.000 0.443 125 A N -0.110 122.634 122.820 -0.127 0.000 1.877 125 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 125 A C 2.521 180.134 177.584 0.050 0.000 1.186 125 A CA 2.100 54.150 52.037 0.022 0.000 0.620 125 A CB -1.049 17.915 19.000 -0.060 0.000 0.822 125 A HN 1.038 nan 8.150 nan 0.000 0.443 126 A N -0.376 122.412 122.820 -0.053 0.000 1.877 126 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 126 A C 2.210 179.788 177.584 -0.011 0.000 1.186 126 A CA 1.557 53.583 52.037 -0.018 0.000 0.620 126 A CB -0.560 18.407 19.000 -0.055 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 L N -1.270 119.897 121.223 -0.093 0.000 2.049 127 L HA -0.164 4.176 4.340 -0.000 0.000 0.203 127 L C 2.810 179.660 176.870 -0.033 0.000 1.074 127 L CA 1.411 56.216 54.840 -0.060 0.000 0.749 127 L CB -0.511 41.486 42.059 -0.103 0.000 0.907 127 L HN 0.457 nan 8.230 nan 0.000 0.439 128 Q N -1.571 118.195 119.800 -0.056 0.000 2.354 128 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 128 Q C 0.974 176.753 176.000 -0.368 0.000 0.933 128 Q CA 0.953 56.653 55.803 -0.173 0.000 0.901 128 Q CB 0.375 29.004 28.738 -0.182 0.000 1.007 128 Q HN 0.514 nan 8.270 nan 0.000 0.495 129 Y N -1.167 119.147 120.300 0.024 0.000 2.527 129 Y HA 0.203 4.753 4.550 -0.000 0.000 0.247 129 Y C 0.503 176.499 175.900 0.160 0.000 1.138 129 Y CA -0.229 57.915 58.100 0.073 0.000 1.228 129 Y CB 1.113 39.591 38.460 0.031 0.000 1.252 129 Y HN -0.147 nan 8.280 nan 0.000 0.531 130 S N 0.832 116.662 115.700 0.216 0.000 3.561 130 S HA -0.218 4.252 4.470 -0.000 0.000 0.318 130 S C -0.178 174.608 174.600 0.310 0.000 1.181 130 S CA 0.872 59.198 58.200 0.211 0.000 0.916 130 S CB -1.353 61.947 63.200 0.166 0.000 0.966 130 S HN 0.607 nan 8.310 nan 0.000 0.550 131 D N 1.153 121.691 120.400 0.231 0.000 2.382 131 D HA 0.121 4.761 4.640 -0.000 0.000 0.259 131 D C 1.079 177.458 176.300 0.131 0.000 1.224 131 D CA -0.073 54.020 54.000 0.156 0.000 0.894 131 D CB 0.342 41.169 40.800 0.045 0.000 1.127 131 D HN 0.182 nan 8.370 nan 0.000 0.487 132 N N 2.135 120.937 118.700 0.169 0.000 2.216 132 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 132 N C 1.547 177.097 175.510 0.068 0.000 1.017 132 N CA 0.906 54.028 53.050 0.120 0.000 0.861 132 N CB -0.097 38.475 38.487 0.141 0.000 0.986 132 N HN 0.419 nan 8.380 nan 0.000 0.428 133 T N 0.721 115.304 114.554 0.048 0.000 2.777 133 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 133 T C 1.943 176.650 174.700 0.012 0.000 1.040 133 T CA 1.248 63.363 62.100 0.024 0.000 1.141 133 T CB -0.291 68.582 68.868 0.009 0.000 0.868 133 T HN 0.313 nan 8.240 nan 0.000 0.444 134 A N 1.543 124.366 122.820 0.006 0.000 1.902 134 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 134 A C 2.245 179.823 177.584 -0.009 0.000 1.181 134 A CA 1.977 54.005 52.037 -0.015 0.000 0.623 134 A CB -0.690 18.292 19.000 -0.031 0.000 0.818 134 A HN 0.442 nan 8.150 nan 0.000 0.443 135 M N 0.563 120.171 119.600 0.014 0.000 2.108 135 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 135 M C 1.361 177.675 176.300 0.024 0.000 1.066 135 M CA 2.008 57.322 55.300 0.022 0.000 1.107 135 M CB -0.824 31.805 32.600 0.048 0.000 1.356 135 M HN 0.370 nan 8.290 nan 0.000 0.406 136 N N 0.275 118.991 118.700 0.027 0.000 2.223 136 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 136 N C 1.463 176.982 175.510 0.015 0.000 1.016 136 N CA 1.086 54.151 53.050 0.025 0.000 0.863 136 N CB -0.292 38.210 38.487 0.026 0.000 0.983 136 N HN 0.364 nan 8.380 nan 0.000 0.429 137 K N 0.776 121.178 120.400 0.004 0.000 2.155 137 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 137 K C 2.098 178.694 176.600 -0.007 0.000 1.052 137 K CA 0.367 56.652 56.287 -0.004 0.000 0.948 137 K CB -0.445 32.046 32.500 -0.015 0.000 0.728 137 K HN 0.277 nan 8.250 nan 0.000 0.448 138 L N 0.411 121.628 121.223 -0.010 0.000 2.027 138 L HA -0.105 4.234 4.340 -0.000 0.000 0.206 138 L C 2.431 179.303 176.870 0.003 0.000 1.074 138 L CA 1.032 55.863 54.840 -0.014 0.000 0.745 138 L CB -0.522 41.524 42.059 -0.022 0.000 0.898 138 L HN 0.037 nan 8.230 nan 0.000 0.433 139 I N 0.254 120.836 120.570 0.020 0.000 2.208 139 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 139 I C 2.832 178.966 176.117 0.027 0.000 1.097 139 I CA 1.269 62.590 61.300 0.035 0.000 1.363 139 I CB -0.470 37.558 38.000 0.047 0.000 1.051 139 I HN 0.211 nan 8.210 nan 0.000 0.413 140 A N 0.236 123.067 122.820 0.019 0.000 1.933 140 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 140 A C 2.237 179.829 177.584 0.012 0.000 1.175 140 A CA 1.869 53.916 52.037 0.016 0.000 0.628 140 A CB -0.604 18.403 19.000 0.012 0.000 0.814 140 A HN 0.445 nan 8.150 nan 0.000 0.444 141 Q N 0.060 119.864 119.800 0.005 0.000 2.291 141 Q HA -0.009 4.331 4.340 -0.000 0.000 0.206 141 Q C 1.342 177.343 176.000 0.003 0.000 0.976 141 Q CA 1.461 57.265 55.803 0.001 0.000 0.875 141 Q CB -0.543 28.191 28.738 -0.008 0.000 0.927 141 Q HN 0.641 nan 8.270 nan 0.000 0.450 142 L N -1.392 119.836 121.223 0.009 0.000 2.607 142 L HA 0.350 4.690 4.340 -0.000 0.000 0.228 142 L C 1.075 177.964 176.870 0.032 0.000 1.123 142 L CA 0.306 55.156 54.840 0.016 0.000 0.890 142 L CB 0.006 42.077 42.059 0.019 0.000 1.103 142 L HN 0.424 nan 8.230 nan 0.000 0.468 143 G N -0.129 108.688 108.800 0.028 0.000 2.141 143 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.242 143 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.242 143 G C 0.528 175.449 174.900 0.036 0.000 0.982 143 G CA -0.023 45.095 45.100 0.031 0.000 0.662 143 G HN 0.863 nan 8.290 nan 0.000 0.527 144 G N -1.835 106.989 108.800 0.040 0.000 2.479 144 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 144 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 144 G C -1.234 173.703 174.900 0.063 0.000 1.295 144 G CA 0.146 45.273 45.100 0.045 0.000 0.922 144 G HN 0.440 nan 8.290 nan 0.000 0.582 145 P HA -0.032 nan 4.420 nan 0.000 0.218 145 P C 2.049 179.416 177.300 0.110 0.000 1.148 145 P CA 2.198 65.351 63.100 0.089 0.000 0.822 145 P CB -0.094 31.644 31.700 0.063 0.000 0.784 146 G N -0.346 108.504 108.800 0.085 0.000 2.432 146 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 146 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 146 G C 1.753 176.718 174.900 0.108 0.000 1.135 146 G CA 0.862 46.016 45.100 0.090 0.000 0.767 146 G HN 0.371 nan 8.290 nan 0.000 0.550 147 G N 0.327 109.187 108.800 0.099 0.000 2.422 147 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 147 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 147 G C 1.716 176.702 174.900 0.143 0.000 1.140 147 G CA 1.124 46.285 45.100 0.103 0.000 0.775 147 G HN 0.325 nan 8.290 nan 0.000 0.545 148 V N 0.996 121.011 119.914 0.167 0.000 2.379 148 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 148 V C 3.105 179.366 176.094 0.277 0.000 1.044 148 V CA 2.238 64.668 62.300 0.218 0.000 1.036 148 V CB -0.934 31.048 31.823 0.264 0.000 0.664 148 V HN 0.357 nan 8.190 nan 0.000 0.453 149 T N 0.670 115.425 114.554 0.334 0.000 2.788 149 T HA -0.140 4.209 4.350 -0.000 0.000 0.268 149 T C 2.091 176.904 174.700 0.187 0.000 1.044 149 T CA 1.549 63.860 62.100 0.351 0.000 1.139 149 T CB -0.422 68.608 68.868 0.271 0.000 0.867 149 T HN 0.557 nan 8.240 nan 0.000 0.454 150 A N 1.204 124.117 122.820 0.154 0.000 1.902 150 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 150 A C 2.001 179.649 177.584 0.107 0.000 1.181 150 A CA 1.383 53.487 52.037 0.111 0.000 0.623 150 A CB -0.944 18.119 19.000 0.106 0.000 0.818 150 A HN 0.499 nan 8.150 nan 0.000 0.443 151 F N 1.122 121.073 119.950 0.000 0.000 2.134 151 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 151 F C 2.449 178.208 175.800 -0.069 0.000 1.097 151 F CA 0.997 58.978 58.000 -0.032 0.000 1.264 151 F CB -0.575 38.398 39.000 -0.045 0.000 1.001 151 F HN 0.247 nan 8.300 nan 0.000 0.479 152 A N 1.236 123.898 122.820 -0.264 0.000 1.883 152 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 152 A C 2.344 179.773 177.584 -0.258 0.000 1.186 152 A CA 1.729 53.535 52.037 -0.386 0.000 0.624 152 A CB -0.671 18.153 19.000 -0.294 0.000 0.822 152 A HN 0.364 nan 8.150 nan 0.000 0.444 153 R N -0.420 120.012 120.500 -0.114 0.000 2.096 153 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 153 R C 2.336 178.568 176.300 -0.114 0.000 1.127 153 R CA 1.377 57.435 56.100 -0.071 0.000 0.968 153 R CB -1.232 29.063 30.300 -0.008 0.000 0.861 153 R HN 0.542 nan 8.270 nan 0.000 0.440 154 A N 1.630 124.359 122.820 -0.153 0.000 2.067 154 A HA -0.083 4.236 4.320 -0.000 0.000 0.219 154 A C 1.998 179.461 177.584 -0.201 0.000 1.158 154 A CA 1.195 53.150 52.037 -0.136 0.000 0.661 154 A CB -0.485 18.471 19.000 -0.074 0.000 0.801 154 A HN 0.461 nan 8.150 nan 0.000 0.452 155 I N -5.492 114.867 120.570 -0.351 0.000 3.904 155 I HA 0.543 4.713 4.170 -0.000 0.000 0.333 155 I C 1.004 177.009 176.117 -0.187 0.000 1.361 155 I CA 0.507 61.624 61.300 -0.304 0.000 1.116 155 I CB 0.111 37.821 38.000 -0.483 0.000 1.028 155 I HN 0.276 nan 8.210 nan 0.000 0.398 156 G N 1.396 110.109 108.800 -0.145 0.000 2.157 156 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 156 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 156 G C -0.231 174.630 174.900 -0.064 0.000 0.982 156 G CA 0.209 45.260 45.100 -0.082 0.000 0.650 156 G HN 0.556 nan 8.290 nan 0.000 0.527 157 D N 0.872 121.221 120.400 -0.086 0.000 2.428 157 D HA 0.405 5.044 4.640 -0.000 0.000 0.221 157 D C 1.135 177.442 176.300 0.012 0.000 1.123 157 D CA -0.323 53.657 54.000 -0.033 0.000 0.869 157 D CB 0.434 41.201 40.800 -0.056 0.000 1.032 157 D HN 0.500 nan 8.370 nan 0.000 0.506 158 E N 1.514 121.729 120.200 0.025 0.000 2.463 158 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 158 E C 0.760 177.393 176.600 0.055 0.000 1.041 158 E CA 0.160 56.581 56.400 0.035 0.000 0.879 158 E CB 0.738 30.448 29.700 0.016 0.000 0.997 158 E HN 0.364 nan 8.360 nan 0.000 0.478 159 T N 0.447 115.050 114.554 0.082 0.000 3.045 159 T HA 0.037 4.387 4.350 -0.000 0.000 0.239 159 T C 0.351 175.120 174.700 0.114 0.000 1.008 159 T CA -0.333 61.813 62.100 0.078 0.000 1.143 159 T CB -0.074 68.835 68.868 0.068 0.000 0.894 159 T HN 0.122 nan 8.240 nan 0.000 0.451 160 F N 5.078 125.033 119.950 0.008 0.000 2.629 160 F HA 0.164 4.690 4.527 -0.000 0.000 0.377 160 F C 0.572 176.384 175.800 0.020 0.000 1.101 160 F CA -0.326 57.687 58.000 0.022 0.000 1.301 160 F CB 0.405 39.427 39.000 0.036 0.000 1.062 160 F HN 0.066 nan 8.300 nan 0.000 0.583 161 R N 6.067 126.214 120.500 -0.588 0.000 2.548 161 R HA 0.666 5.006 4.340 -0.000 0.000 0.280 161 R C -2.447 173.479 176.300 -0.622 0.000 1.061 161 R CA -1.199 54.669 56.100 -0.386 0.000 0.915 161 R CB 1.372 31.579 30.300 -0.156 0.000 1.210 161 R HN 0.659 nan 8.270 nan 0.000 0.442 162 L N 2.500 123.543 121.223 -0.299 0.000 2.313 162 L HA 0.437 4.776 4.340 -0.000 0.000 0.283 162 L C -0.759 176.093 176.870 -0.029 0.000 1.013 162 L CA 0.162 54.916 54.840 -0.143 0.000 0.816 162 L CB 1.961 44.072 42.059 0.087 0.000 1.236 162 L HN 0.846 nan 8.230 nan 0.000 0.419 163 D N 2.168 122.543 120.400 -0.041 0.000 2.469 163 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 163 D C 0.010 176.312 176.300 0.002 0.000 1.087 163 D CA 0.220 54.210 54.000 -0.016 0.000 0.876 163 D CB 0.542 41.321 40.800 -0.034 0.000 1.160 163 D HN 0.365 nan 8.370 nan 0.000 0.497 164 R N 0.033 120.535 120.500 0.003 0.000 2.912 164 R HA 0.596 4.935 4.340 -0.000 0.000 0.262 164 R C -0.218 176.099 176.300 0.028 0.000 1.057 164 R CA -0.666 55.443 56.100 0.014 0.000 0.981 164 R CB 1.679 31.984 30.300 0.009 0.000 1.201 164 R HN 0.017 nan 8.270 nan 0.000 0.484 165 T N -1.758 112.814 114.554 0.030 0.000 2.852 165 T HA 0.287 4.637 4.350 -0.000 0.000 0.281 165 T C 0.106 174.829 174.700 0.038 0.000 0.993 165 T CA -0.954 61.168 62.100 0.036 0.000 0.933 165 T CB 0.746 69.633 68.868 0.032 0.000 1.187 165 T HN 0.250 nan 8.240 nan 0.000 0.559 166 E N 2.010 122.235 120.200 0.043 0.000 2.331 166 E HA 0.214 4.564 4.350 -0.000 0.000 0.272 166 E C -1.611 175.014 176.600 0.042 0.000 1.036 166 E CA -2.062 54.366 56.400 0.047 0.000 0.864 166 E CB 1.189 30.923 29.700 0.057 0.000 1.035 166 E HN 0.517 nan 8.360 nan 0.000 0.408 167 P HA 0.006 nan 4.420 nan 0.000 0.267 167 P C 0.998 178.322 177.300 0.039 0.000 1.289 167 P CA 0.449 63.577 63.100 0.047 0.000 0.866 167 P CB 0.172 31.902 31.700 0.050 0.000 1.309 168 T N -1.005 113.569 114.554 0.033 0.000 3.007 168 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 168 T C 1.696 176.412 174.700 0.026 0.000 1.107 168 T CA 0.875 62.992 62.100 0.029 0.000 1.118 168 T CB -1.293 67.589 68.868 0.023 0.000 0.889 168 T HN 0.074 nan 8.240 nan 0.000 0.506 169 L N -0.088 121.151 121.223 0.028 0.000 2.450 169 L HA 0.248 4.588 4.340 -0.000 0.000 0.224 169 L C 1.377 178.265 176.870 0.030 0.000 1.149 169 L CA 1.169 56.023 54.840 0.022 0.000 0.816 169 L CB -1.030 41.045 42.059 0.027 0.000 0.932 169 L HN 0.128 nan 8.230 nan 0.000 0.449 170 N N -0.045 118.678 118.700 0.039 0.000 2.235 170 N HA 0.004 4.744 4.740 -0.000 0.000 0.209 170 N C 1.375 176.920 175.510 0.059 0.000 1.122 170 N CA 0.891 53.970 53.050 0.049 0.000 0.845 170 N CB 0.101 38.614 38.487 0.044 0.000 1.004 170 N HN 0.645 nan 8.380 nan 0.000 0.499 171 T N -1.138 113.449 114.554 0.054 0.000 2.833 171 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 171 T C 1.324 176.098 174.700 0.124 0.000 1.054 171 T CA 1.020 63.168 62.100 0.079 0.000 1.135 171 T CB -0.246 68.658 68.868 0.060 0.000 0.869 171 T HN 0.240 nan 8.240 nan 0.000 0.466 172 A N 0.781 123.642 122.820 0.069 0.000 2.822 172 A HA -0.126 4.193 4.320 -0.000 0.000 0.287 172 A C 0.346 177.881 177.584 -0.081 0.000 1.479 172 A CA 0.643 52.706 52.037 0.043 0.000 0.779 172 A CB -2.757 16.317 19.000 0.123 0.000 1.022 172 A HN 0.751 nan 8.150 nan 0.000 0.532 173 I N 0.554 121.052 120.570 -0.121 0.000 2.556 173 I HA 0.197 4.367 4.170 -0.000 0.000 0.284 173 I C -1.684 174.191 176.117 -0.403 0.000 1.114 173 I CA -1.722 59.392 61.300 -0.311 0.000 1.418 173 I CB 0.459 38.391 38.000 -0.114 0.000 1.394 173 I HN 0.128 nan 8.210 nan 0.000 0.552 174 P HA 0.048 nan 4.420 nan 0.000 0.264 174 P C 0.851 177.994 177.300 -0.261 0.000 1.193 174 P CA 0.625 63.477 63.100 -0.413 0.000 0.763 174 P CB 0.684 32.133 31.700 -0.418 0.000 0.810 175 G N 2.160 110.826 108.800 -0.223 0.000 2.284 175 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.247 175 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.247 175 G C 0.239 175.052 174.900 -0.145 0.000 1.012 175 G CA 0.052 45.050 45.100 -0.169 0.000 0.618 175 G HN 0.636 nan 8.290 nan 0.000 0.521 176 D N 1.829 122.139 120.400 -0.149 0.000 2.358 176 D HA 0.399 5.039 4.640 -0.000 0.000 0.258 176 D C -0.186 176.044 176.300 -0.117 0.000 1.223 176 D CA -1.404 52.526 54.000 -0.116 0.000 0.886 176 D CB 1.407 42.145 40.800 -0.103 0.000 1.120 176 D HN 0.233 nan 8.370 nan 0.000 0.482 177 P HA 0.011 nan 4.420 nan 0.000 0.240 177 P C 0.132 177.370 177.300 -0.104 0.000 1.190 177 P CA 0.062 63.099 63.100 -0.105 0.000 0.781 177 P CB 0.447 32.094 31.700 -0.088 0.000 0.931 178 R N 1.785 122.232 120.500 -0.089 0.000 2.570 178 R HA 0.028 4.367 4.340 -0.000 0.000 0.277 178 R C 0.241 176.477 176.300 -0.106 0.000 1.039 178 R CA 0.221 56.269 56.100 -0.087 0.000 1.065 178 R CB -0.368 29.896 30.300 -0.060 0.000 0.964 178 R HN 0.129 nan 8.270 nan 0.000 0.428 179 D N 0.424 120.739 120.400 -0.141 0.000 2.723 179 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 179 D C -0.238 175.955 176.300 -0.178 0.000 1.138 179 D CA 1.678 55.575 54.000 -0.171 0.000 0.676 179 D CB -1.078 39.670 40.800 -0.087 0.000 1.069 179 D HN 0.737 nan 8.370 nan 0.000 0.430 180 T N -3.769 110.654 114.554 -0.218 0.000 2.930 180 T HA 0.755 5.104 4.350 -0.000 0.000 0.290 180 T C -0.006 174.566 174.700 -0.214 0.000 1.052 180 T CA -0.484 61.503 62.100 -0.188 0.000 1.017 180 T CB 3.562 72.337 68.868 -0.154 0.000 1.137 180 T HN 0.051 nan 8.240 nan 0.000 0.511 181 T N 0.046 114.505 114.554 -0.159 0.000 2.731 181 T HA 0.697 5.047 4.350 -0.000 0.000 0.300 181 T C -0.933 173.722 174.700 -0.075 0.000 1.283 181 T CA -0.250 61.808 62.100 -0.070 0.000 1.005 181 T CB 1.399 70.309 68.868 0.070 0.000 1.420 181 T HN 1.225 nan 8.240 nan 0.000 0.503 182 T N 0.430 114.990 114.554 0.009 0.000 2.929 182 T HA 0.566 4.916 4.350 -0.000 0.000 0.284 182 T C -2.119 172.629 174.700 0.080 0.000 1.014 182 T CA -1.733 60.398 62.100 0.051 0.000 1.051 182 T CB 1.291 70.196 68.868 0.063 0.000 1.028 182 T HN 0.267 nan 8.240 nan 0.000 0.485 183 P HA -0.065 nan 4.420 nan 0.000 0.216 183 P C 1.676 179.054 177.300 0.131 0.000 1.150 183 P CA 0.778 63.981 63.100 0.172 0.000 0.837 183 P CB 0.078 31.854 31.700 0.128 0.000 0.786 184 R N -0.040 120.518 120.500 0.096 0.000 2.073 184 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 184 R C 2.061 178.403 176.300 0.069 0.000 1.134 184 R CA 1.882 58.024 56.100 0.070 0.000 0.952 184 R CB -0.901 29.431 30.300 0.054 0.000 0.850 184 R HN 0.067 nan 8.270 nan 0.000 0.433 185 A N 0.762 123.629 122.820 0.079 0.000 1.902 185 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 185 A C 2.085 179.729 177.584 0.100 0.000 1.181 185 A CA 1.585 53.670 52.037 0.080 0.000 0.623 185 A CB -0.485 18.569 19.000 0.090 0.000 0.818 185 A HN 0.423 nan 8.150 nan 0.000 0.443 186 M N 0.122 119.810 119.600 0.147 0.000 2.175 186 M HA 0.032 4.511 4.480 -0.000 0.000 0.264 186 M C 2.091 178.455 176.300 0.107 0.000 1.063 186 M CA 1.470 56.873 55.300 0.172 0.000 1.119 186 M CB -0.623 32.152 32.600 0.291 0.000 1.377 186 M HN 0.380 nan 8.290 nan 0.000 0.415 187 A N -0.868 122.003 122.820 0.086 0.000 1.898 187 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 187 A C 2.090 179.686 177.584 0.019 0.000 1.181 187 A CA 1.825 53.886 52.037 0.039 0.000 0.620 187 A CB -0.815 18.204 19.000 0.032 0.000 0.819 187 A HN 0.551 nan 8.150 nan 0.000 0.442 188 Q N -0.312 119.503 119.800 0.025 0.000 2.084 188 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 188 Q C 2.058 178.057 176.000 -0.000 0.000 0.978 188 Q CA 2.526 58.334 55.803 0.008 0.000 0.844 188 Q CB -0.897 27.848 28.738 0.011 0.000 0.898 188 Q HN 0.570 nan 8.270 nan 0.000 0.426 189 T N 0.712 115.271 114.554 0.009 0.000 2.777 189 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 189 T C 1.566 176.267 174.700 0.002 0.000 1.040 189 T CA 1.149 63.244 62.100 -0.008 0.000 1.141 189 T CB -0.351 68.509 68.868 -0.012 0.000 0.868 189 T HN 0.223 nan 8.240 nan 0.000 0.444 190 L N 1.376 122.610 121.223 0.017 0.000 2.083 190 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 190 L C 2.489 179.351 176.870 -0.013 0.000 1.083 190 L CA 1.645 56.493 54.840 0.014 0.000 0.752 190 L CB -0.518 41.550 42.059 0.015 0.000 0.899 190 L HN 0.081 nan 8.230 nan 0.000 0.433 191 R N -1.195 119.288 120.500 -0.028 0.000 2.073 191 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 191 R C 2.181 178.456 176.300 -0.042 0.000 1.134 191 R CA 1.566 57.636 56.100 -0.049 0.000 0.952 191 R CB -0.186 30.085 30.300 -0.048 0.000 0.850 191 R HN 0.434 nan 8.270 nan 0.000 0.433 192 Q N 0.552 120.335 119.800 -0.029 0.000 2.135 192 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 192 Q C 2.268 178.252 176.000 -0.026 0.000 0.981 192 Q CA 1.359 57.144 55.803 -0.030 0.000 0.856 192 Q CB -0.211 28.510 28.738 -0.028 0.000 0.902 192 Q HN 0.445 nan 8.270 nan 0.000 0.425 193 L N 0.180 121.402 121.223 -0.000 0.000 2.072 193 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 193 L C 2.463 179.344 176.870 0.019 0.000 1.079 193 L CA 1.713 56.574 54.840 0.035 0.000 0.752 193 L CB -0.530 41.575 42.059 0.076 0.000 0.906 193 L HN 0.321 nan 8.230 nan 0.000 0.436 194 T N -3.863 110.697 114.554 0.009 0.000 3.040 194 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 194 T C 1.509 176.215 174.700 0.010 0.000 1.064 194 T CA 0.231 62.349 62.100 0.030 0.000 1.110 194 T CB 0.166 69.063 68.868 0.049 0.000 0.921 194 T HN 0.192 nan 8.240 nan 0.000 0.480 195 L N -0.195 121.000 121.223 -0.047 0.000 2.840 195 L HA 0.507 4.847 4.340 -0.000 0.000 0.249 195 L C 1.662 178.441 176.870 -0.152 0.000 1.119 195 L CA -0.137 54.663 54.840 -0.066 0.000 0.930 195 L CB 0.239 42.254 42.059 -0.073 0.000 1.295 195 L HN 0.386 nan 8.230 nan 0.000 0.534 196 G N -1.463 107.232 108.800 -0.176 0.000 2.782 196 G HA2 0.237 4.197 3.960 -0.000 0.000 0.201 196 G HA3 0.237 4.197 3.960 -0.000 0.000 0.201 196 G C -0.090 174.496 174.900 -0.522 0.000 1.374 196 G CA -0.237 44.716 45.100 -0.246 0.000 1.039 196 G HN 0.168 nan 8.290 nan 0.000 0.576 197 H N -0.181 118.898 119.070 0.014 0.000 2.510 197 H HA 0.353 4.908 4.556 -0.000 0.000 0.266 197 H C 1.737 177.078 175.328 0.021 0.000 1.146 197 H CA 0.243 56.301 56.048 0.018 0.000 0.993 197 H CB 0.684 30.453 29.762 0.011 0.000 1.727 197 H HN 0.431 nan 8.280 nan 0.000 0.590 198 A N 0.669 123.520 122.820 0.053 0.000 1.969 198 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 198 A C 1.118 178.768 177.584 0.110 0.000 1.169 198 A CA 0.825 52.895 52.037 0.055 0.000 0.635 198 A CB 0.043 19.054 19.000 0.018 0.000 0.810 198 A HN 0.213 nan 8.150 nan 0.000 0.445 199 L N -1.843 119.439 121.223 0.098 0.000 2.313 199 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 199 L C 0.924 177.843 176.870 0.082 0.000 1.010 199 L CA -0.934 53.967 54.840 0.102 0.000 0.814 199 L CB 1.432 43.540 42.059 0.082 0.000 1.304 199 L HN 0.240 nan 8.230 nan 0.000 0.441 200 G N -0.428 108.414 108.800 0.070 0.000 2.594 200 G HA2 0.049 4.009 3.960 -0.000 0.000 0.243 200 G HA3 0.049 4.009 3.960 -0.000 0.000 0.243 200 G C 0.565 175.491 174.900 0.043 0.000 1.229 200 G CA -0.167 44.971 45.100 0.063 0.000 0.843 200 G HN 0.884 nan 8.290 nan 0.000 0.578 201 E N 0.117 120.348 120.200 0.052 0.000 2.065 201 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 201 E C 2.420 179.014 176.600 -0.010 0.000 1.016 201 E CA 2.083 58.501 56.400 0.031 0.000 0.818 201 E CB -0.149 29.575 29.700 0.040 0.000 0.749 201 E HN 0.519 nan 8.360 nan 0.000 0.453 202 T N 0.458 115.000 114.554 -0.019 0.000 2.746 202 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 202 T C 1.793 176.444 174.700 -0.081 0.000 1.039 202 T CA 1.599 63.669 62.100 -0.051 0.000 1.142 202 T CB -0.184 68.657 68.868 -0.045 0.000 0.866 202 T HN 0.187 nan 8.240 nan 0.000 0.444 203 Q N 0.539 120.305 119.800 -0.056 0.000 2.119 203 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 203 Q C 2.330 178.289 176.000 -0.069 0.000 0.972 203 Q CA 1.053 56.816 55.803 -0.068 0.000 0.847 203 Q CB -0.242 28.484 28.738 -0.019 0.000 0.903 203 Q HN 0.414 nan 8.270 nan 0.000 0.433 204 R N 0.193 120.671 120.500 -0.036 0.000 2.073 204 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 204 R C 2.010 178.281 176.300 -0.050 0.000 1.134 204 R CA 1.421 57.505 56.100 -0.026 0.000 0.952 204 R CB -0.338 29.944 30.300 -0.030 0.000 0.850 204 R HN 0.283 nan 8.270 nan 0.000 0.433 205 A N 0.528 123.303 122.820 -0.075 0.000 1.933 205 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 205 A C 2.068 179.541 177.584 -0.185 0.000 1.175 205 A CA 1.607 53.584 52.037 -0.102 0.000 0.628 205 A CB -0.553 18.388 19.000 -0.098 0.000 0.814 205 A HN 0.480 nan 8.150 nan 0.000 0.444 206 Q N -0.559 119.077 119.800 -0.274 0.000 2.079 206 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 206 Q C 1.854 177.501 176.000 -0.589 0.000 0.974 206 Q CA 1.762 57.230 55.803 -0.559 0.000 0.840 206 Q CB -0.525 27.801 28.738 -0.686 0.000 0.898 206 Q HN 0.505 nan 8.270 nan 0.000 0.430 207 L N -0.571 120.506 121.223 -0.245 0.000 2.017 207 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 207 L C 2.118 179.043 176.870 0.091 0.000 1.073 207 L CA 1.596 56.464 54.840 0.045 0.000 0.745 207 L CB -0.796 41.325 42.059 0.104 0.000 0.894 207 L HN 0.166 nan 8.230 nan 0.000 0.432 208 V N -0.681 119.255 119.914 0.037 0.000 2.295 208 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 208 V C 2.493 178.617 176.094 0.050 0.000 1.049 208 V CA 2.258 64.616 62.300 0.097 0.000 1.024 208 V CB -1.074 30.810 31.823 0.102 0.000 0.648 208 V HN 0.556 nan 8.190 nan 0.000 0.447 209 T N -1.273 113.245 114.554 -0.061 0.000 2.720 209 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 209 T C 1.575 176.319 174.700 0.072 0.000 1.037 209 T CA 1.739 63.797 62.100 -0.070 0.000 1.144 209 T CB -0.324 68.428 68.868 -0.194 0.000 0.864 209 T HN 0.505 nan 8.240 nan 0.000 0.444 210 W N 1.364 122.677 121.300 0.022 0.000 2.355 210 W HA 0.082 4.741 4.660 -0.000 0.000 0.309 210 W C 2.156 178.691 176.519 0.027 0.000 1.206 210 W CA 0.255 57.616 57.345 0.026 0.000 1.284 210 W CB -1.379 28.099 29.460 0.031 0.000 1.145 210 W HN 0.283 nan 8.180 nan 0.000 0.502 211 L N 0.222 121.614 121.223 0.281 0.000 2.042 211 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 211 L C 2.356 179.313 176.870 0.145 0.000 1.076 211 L CA 1.505 56.456 54.840 0.185 0.000 0.749 211 L CB -0.889 41.279 42.059 0.181 0.000 0.893 211 L HN -0.081 nan 8.230 nan 0.000 0.432 212 K N -0.149 120.333 120.400 0.138 0.000 2.283 212 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 212 K C 1.765 178.406 176.600 0.068 0.000 1.048 212 K CA 1.038 57.382 56.287 0.096 0.000 0.948 212 K CB -0.247 32.274 32.500 0.034 0.000 0.742 212 K HN 0.384 nan 8.250 nan 0.000 0.458 213 G N 0.988 109.839 108.800 0.084 0.000 3.141 213 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 213 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 213 G C 0.125 175.025 174.900 -0.001 0.000 1.170 213 G CA -0.417 44.717 45.100 0.057 0.000 0.769 213 G HN 0.157 nan 8.290 nan 0.000 0.546 214 N N 0.915 119.616 118.700 0.003 0.000 2.407 214 N HA 0.035 4.775 4.740 -0.000 0.000 0.250 214 N C 1.714 177.157 175.510 -0.111 0.000 1.236 214 N CA 1.028 54.041 53.050 -0.062 0.000 0.879 214 N CB 1.094 39.572 38.487 -0.016 0.000 1.088 214 N HN 0.056 nan 8.380 nan 0.000 0.450 215 T N -2.117 112.307 114.554 -0.216 0.000 3.022 215 T HA -0.006 4.344 4.350 -0.000 0.000 0.250 215 T C 1.290 175.932 174.700 -0.098 0.000 1.060 215 T CA 0.792 62.777 62.100 -0.192 0.000 1.013 215 T CB -0.462 68.194 68.868 -0.352 0.000 0.982 215 T HN 0.560 nan 8.240 nan 0.000 0.508 216 T N -1.924 112.583 114.554 -0.077 0.000 3.086 216 T HA 0.393 4.743 4.350 -0.000 0.000 0.250 216 T C 1.775 176.463 174.700 -0.022 0.000 1.074 216 T CA 0.316 62.398 62.100 -0.030 0.000 0.988 216 T CB 0.017 68.877 68.868 -0.013 0.000 0.988 216 T HN 0.373 nan 8.240 nan 0.000 0.530 217 G N 0.257 109.044 108.800 -0.022 0.000 3.126 217 G HA2 0.466 4.426 3.960 -0.000 0.000 0.224 217 G HA3 0.466 4.426 3.960 -0.000 0.000 0.224 217 G C 1.484 176.376 174.900 -0.012 0.000 1.142 217 G CA 0.249 45.340 45.100 -0.015 0.000 0.759 217 G HN 0.569 nan 8.290 nan 0.000 0.550 218 A N 0.887 123.701 122.820 -0.011 0.000 2.070 218 A HA 0.318 4.637 4.320 -0.000 0.000 0.220 218 A C 2.445 180.018 177.584 -0.017 0.000 1.159 218 A CA 1.923 53.954 52.037 -0.009 0.000 0.656 218 A CB -0.209 18.787 19.000 -0.007 0.000 0.800 218 A HN 0.655 nan 8.150 nan 0.000 0.453 219 A N -1.280 121.528 122.820 -0.020 0.000 2.275 219 A HA 0.419 4.738 4.320 -0.000 0.000 0.212 219 A C 1.705 179.267 177.584 -0.036 0.000 1.201 219 A CA 0.914 52.935 52.037 -0.027 0.000 0.843 219 A CB -0.089 18.898 19.000 -0.022 0.000 0.873 219 A HN 0.406 nan 8.150 nan 0.000 0.492 220 S N -0.605 115.074 115.700 -0.035 0.000 3.997 220 S HA 0.315 4.785 4.470 -0.000 0.000 0.204 220 S C 1.492 176.062 174.600 -0.050 0.000 1.001 220 S CA -0.016 58.156 58.200 -0.046 0.000 1.662 220 S CB -0.479 62.695 63.200 -0.044 0.000 0.765 220 S HN 0.297 nan 8.310 nan 0.000 0.681 221 I N 1.533 122.075 120.570 -0.047 0.000 2.194 221 I HA -0.243 3.927 4.170 -0.000 0.000 0.246 221 I C 2.647 178.748 176.117 -0.027 0.000 1.093 221 I CA 1.438 62.714 61.300 -0.040 0.000 1.355 221 I CB -0.293 37.688 38.000 -0.031 0.000 1.046 221 I HN 0.323 nan 8.210 nan 0.000 0.413 222 R N 0.420 120.913 120.500 -0.012 0.000 2.159 222 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 222 R C 2.280 178.560 176.300 -0.033 0.000 1.131 222 R CA 1.313 57.413 56.100 -0.001 0.000 0.982 222 R CB -0.390 29.921 30.300 0.019 0.000 0.868 222 R HN 0.394 nan 8.270 nan 0.000 0.453 223 A N -0.077 122.717 122.820 -0.044 0.000 2.121 223 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 223 A C 1.938 179.472 177.584 -0.083 0.000 1.154 223 A CA 1.423 53.425 52.037 -0.058 0.000 0.679 223 A CB -0.331 18.638 19.000 -0.052 0.000 0.795 223 A HN 0.441 nan 8.150 nan 0.000 0.458 224 G N -1.054 107.691 108.800 -0.091 0.000 3.088 224 G HA2 0.426 4.386 3.960 -0.000 0.000 0.217 224 G HA3 0.426 4.386 3.960 -0.000 0.000 0.217 224 G C 0.321 175.112 174.900 -0.182 0.000 1.159 224 G CA -0.246 44.783 45.100 -0.119 0.000 0.760 224 G HN 0.351 nan 8.290 nan 0.000 0.550 225 L N 0.625 121.728 121.223 -0.200 0.000 2.344 225 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 225 L C -2.219 174.366 176.870 -0.474 0.000 1.035 225 L CA -2.247 52.365 54.840 -0.380 0.000 0.807 225 L CB 1.609 43.563 42.059 -0.175 0.000 1.237 225 L HN -0.184 nan 8.230 nan 0.000 0.442 226 P HA 0.013 nan 4.420 nan 0.000 0.266 226 P C 0.550 177.640 177.300 -0.349 0.000 1.193 226 P CA 0.045 62.757 63.100 -0.648 0.000 0.770 226 P CB 0.503 31.611 31.700 -0.986 0.000 0.836 227 T N 0.147 114.604 114.554 -0.163 0.000 2.699 227 T HA -0.148 4.201 4.350 -0.000 0.000 0.268 227 T C 1.667 176.393 174.700 0.044 0.000 1.036 227 T CA 1.946 64.019 62.100 -0.046 0.000 1.147 227 T CB -0.571 68.280 68.868 -0.029 0.000 0.862 227 T HN 0.375 nan 8.240 nan 0.000 0.446 228 S N -0.310 115.446 115.700 0.094 0.000 2.447 228 S HA -0.007 4.463 4.470 -0.000 0.000 0.233 228 S C 0.311 175.114 174.600 0.338 0.000 1.006 228 S CA 0.252 58.570 58.200 0.196 0.000 0.957 228 S CB -0.219 63.104 63.200 0.206 0.000 0.773 228 S HN 0.455 nan 8.310 nan 0.000 0.507 229 W N 3.099 124.423 121.300 0.040 0.000 2.150 229 W HA 0.360 5.020 4.660 -0.000 0.000 0.341 229 W C 0.921 177.491 176.519 0.085 0.000 1.276 229 W CA -1.097 56.289 57.345 0.068 0.000 1.238 229 W CB -0.390 29.105 29.460 0.058 0.000 1.128 229 W HN -0.027 nan 8.180 nan 0.000 0.581 230 T N -0.493 114.264 114.554 0.337 0.000 2.940 230 T HA 0.941 5.291 4.350 -0.000 0.000 0.288 230 T C -0.587 174.351 174.700 0.396 0.000 1.033 230 T CA -0.763 61.500 62.100 0.272 0.000 1.033 230 T CB 2.248 71.201 68.868 0.142 0.000 1.079 230 T HN 0.759 nan 8.240 nan 0.000 0.496 231 A N 0.188 123.212 122.820 0.339 0.000 2.601 231 A HA 0.897 5.217 4.320 -0.000 0.000 0.291 231 A C -0.384 177.385 177.584 0.308 0.000 1.075 231 A CA -0.603 51.658 52.037 0.373 0.000 0.671 231 A CB 1.243 20.379 19.000 0.227 0.000 1.277 231 A HN 1.475 nan 8.150 nan 0.000 0.417 232 G N 0.368 109.359 108.800 0.319 0.000 2.542 232 G HA2 0.691 4.651 3.960 -0.000 0.000 0.311 232 G HA3 0.691 4.651 3.960 -0.000 0.000 0.311 232 G C -1.436 173.542 174.900 0.130 0.000 1.298 232 G CA 0.077 45.307 45.100 0.218 0.000 0.973 232 G HN 1.066 nan 8.290 nan 0.000 0.487 233 D N -0.191 120.261 120.400 0.088 0.000 2.583 233 D HA 0.564 5.204 4.640 -0.000 0.000 0.248 233 D C -1.393 174.928 176.300 0.035 0.000 1.209 233 D CA -0.860 53.167 54.000 0.045 0.000 0.848 233 D CB 2.693 43.506 40.800 0.022 0.000 1.431 233 D HN 0.321 nan 8.370 nan 0.000 0.436 234 K N 0.625 121.033 120.400 0.014 0.000 2.541 234 K HA 0.393 4.713 4.320 -0.000 0.000 0.250 234 K C -0.623 175.967 176.600 -0.017 0.000 0.950 234 K CA -0.343 55.951 56.287 0.012 0.000 0.805 234 K CB 1.494 34.015 32.500 0.034 0.000 1.166 234 K HN 0.592 nan 8.250 nan 0.000 0.430 235 T N -0.070 114.475 114.554 -0.016 0.000 2.788 235 T HA 0.815 5.164 4.350 -0.000 0.000 0.280 235 T C 0.388 175.079 174.700 -0.015 0.000 0.984 235 T CA -0.492 61.590 62.100 -0.030 0.000 0.972 235 T CB 1.416 70.269 68.868 -0.026 0.000 1.039 235 T HN 0.605 nan 8.240 nan 0.000 0.530 236 G N -0.311 108.480 108.800 -0.014 0.000 2.742 236 G HA2 0.585 4.544 3.960 -0.000 0.000 0.296 236 G HA3 0.585 4.544 3.960 -0.000 0.000 0.296 236 G C -1.094 173.822 174.900 0.026 0.000 1.436 236 G CA -0.603 44.509 45.100 0.019 0.000 0.928 236 G HN 1.269 nan 8.290 nan 0.000 0.520 237 S N -0.632 115.081 115.700 0.022 0.000 2.550 237 S HA 0.960 5.430 4.470 -0.000 0.000 0.270 237 S C -0.187 174.432 174.600 0.032 0.000 1.145 237 S CA -0.182 58.035 58.200 0.028 0.000 0.852 237 S CB 1.986 65.178 63.200 -0.012 0.000 1.119 237 S HN 2.196 nan 8.310 nan 0.000 0.465 241 Y N 0.403 120.696 120.300 -0.011 0.000 3.929 241 Y HA -0.114 4.436 4.550 -0.000 0.000 0.225 241 Y C 1.245 177.127 175.900 -0.030 0.000 1.200 241 Y CA 1.330 59.413 58.100 -0.028 0.000 1.791 241 Y CB -1.746 36.688 38.460 -0.043 0.000 1.561 241 Y HN 0.805 nan 8.280 nan 0.000 0.657 242 G N 0.138 108.968 108.800 0.050 0.000 2.321 242 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.287 242 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.287 242 G C 0.208 175.173 174.900 0.108 0.000 1.018 242 G CA 0.569 45.712 45.100 0.073 0.000 0.855 242 G HN 0.565 nan 8.290 nan 0.000 0.507 243 T N 1.288 115.910 114.554 0.113 0.000 2.799 243 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 243 T C 0.457 175.251 174.700 0.158 0.000 0.947 243 T CA 0.918 63.101 62.100 0.138 0.000 1.141 243 T CB 0.899 69.854 68.868 0.146 0.000 0.891 243 T HN 0.318 nan 8.240 nan 0.000 0.533 244 T N 5.504 120.192 114.554 0.222 0.000 2.965 244 T HA 0.433 4.783 4.350 -0.000 0.000 0.306 244 T C -0.441 174.349 174.700 0.149 0.000 0.991 244 T CA -0.973 61.238 62.100 0.184 0.000 1.001 244 T CB 0.695 69.702 68.868 0.232 0.000 0.984 244 T HN 0.407 nan 8.240 nan 0.000 0.446 245 N N 2.018 120.747 118.700 0.047 0.000 2.312 245 N HA 0.763 5.503 4.740 -0.000 0.000 0.296 245 N C -1.433 173.986 175.510 -0.151 0.000 1.193 245 N CA -0.682 52.311 53.050 -0.096 0.000 0.773 245 N CB 2.288 40.701 38.487 -0.123 0.000 1.435 245 N HN 0.594 nan 8.380 nan 0.000 0.484 246 D N 0.115 120.355 120.400 -0.268 0.000 2.769 246 D HA 0.449 5.089 4.640 -0.000 0.000 0.219 246 D C -1.320 174.836 176.300 -0.239 0.000 1.245 246 D CA -0.490 53.396 54.000 -0.190 0.000 0.801 246 D CB 1.378 42.110 40.800 -0.113 0.000 1.598 246 D HN 0.487 nan 8.370 nan 0.000 0.485 247 I N -0.208 120.267 120.570 -0.157 0.000 2.533 247 I HA 0.982 5.152 4.170 -0.000 0.000 0.290 247 I C -1.286 174.799 176.117 -0.052 0.000 1.056 247 I CA -0.822 60.408 61.300 -0.118 0.000 1.057 247 I CB 1.961 39.906 38.000 -0.093 0.000 1.240 247 I HN 0.427 nan 8.210 nan 0.000 0.423 248 A N 4.931 127.723 122.820 -0.046 0.000 2.539 248 A HA 0.767 5.087 4.320 -0.000 0.000 0.296 248 A C -1.567 175.976 177.584 -0.068 0.000 1.073 248 A CA -0.732 51.289 52.037 -0.027 0.000 0.700 248 A CB 2.162 21.156 19.000 -0.010 0.000 1.296 248 A HN 0.844 nan 8.150 nan 0.000 0.405 249 V N 2.978 122.837 119.914 -0.091 0.000 2.417 249 V HA 0.737 4.856 4.120 -0.000 0.000 0.291 249 V C -0.987 174.878 176.094 -0.381 0.000 1.024 249 V CA -0.522 61.599 62.300 -0.298 0.000 0.861 249 V CB 0.852 32.464 31.823 -0.352 0.000 0.985 249 V HN 0.668 nan 8.190 nan 0.000 0.436 250 I N 6.564 126.838 120.570 -0.495 0.000 2.509 250 I HA 0.454 4.623 4.170 -0.000 0.000 0.293 250 I C -0.856 174.989 176.117 -0.454 0.000 1.020 250 I CA -0.440 60.715 61.300 -0.241 0.000 1.088 250 I CB 2.174 40.152 38.000 -0.038 0.000 1.267 250 I HN 0.545 nan 8.210 nan 0.000 0.430 251 W N 6.959 128.213 121.300 -0.077 0.000 2.347 251 W HA 0.336 4.996 4.660 -0.000 0.000 0.321 251 W C -2.562 173.759 176.519 -0.330 0.000 0.971 251 W CA -1.559 55.687 57.345 -0.165 0.000 1.508 251 W CB 1.193 30.596 29.460 -0.096 0.000 1.299 251 W HN 0.164 nan 8.180 nan 0.000 0.399 255 G N 2.915 111.670 108.800 -0.074 0.000 2.155 255 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 255 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 255 G C -0.240 174.615 174.900 -0.076 0.000 0.983 255 G CA 0.791 45.860 45.100 -0.051 0.000 0.676 255 G HN 0.470 nan 8.290 nan 0.000 0.528 256 R N -0.416 120.003 120.500 -0.135 0.000 2.854 256 R HA 0.766 5.105 4.340 -0.000 0.000 0.271 256 R C 0.398 176.623 176.300 -0.124 0.000 0.994 256 R CA -0.417 55.597 56.100 -0.144 0.000 0.945 256 R CB 1.419 31.582 30.300 -0.229 0.000 1.194 256 R HN 0.520 nan 8.270 nan 0.000 0.476 257 A N 2.649 125.407 122.820 -0.103 0.000 2.425 257 A HA 0.335 4.655 4.320 -0.000 0.000 0.242 257 A C -2.019 175.456 177.584 -0.182 0.000 1.077 257 A CA -1.025 50.956 52.037 -0.093 0.000 0.781 257 A CB -0.396 18.561 19.000 -0.073 0.000 1.020 257 A HN 0.405 nan 8.150 nan 0.000 0.494 258 P HA 0.361 nan 4.420 nan 0.000 0.272 258 P C -0.852 176.232 177.300 -0.360 0.000 1.230 258 P CA 0.104 62.922 63.100 -0.470 0.000 0.788 258 P CB 0.485 31.698 31.700 -0.810 0.000 0.949 259 L N 0.536 121.532 121.223 -0.379 0.000 2.322 259 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 259 L C -0.171 176.547 176.870 -0.253 0.000 1.012 259 L CA -1.297 53.398 54.840 -0.241 0.000 0.815 259 L CB 1.839 43.804 42.059 -0.157 0.000 1.295 259 L HN 0.041 nan 8.230 nan 0.000 0.438 260 V N 2.533 122.351 119.914 -0.160 0.000 2.487 260 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 260 V C -0.820 175.232 176.094 -0.071 0.000 1.028 260 V CA -0.478 61.745 62.300 -0.128 0.000 0.860 260 V CB 2.135 33.896 31.823 -0.104 0.000 0.991 260 V HN 0.449 nan 8.190 nan 0.000 0.427 261 L N 6.063 127.251 121.223 -0.059 0.000 2.409 261 L HA 0.791 5.130 4.340 -0.000 0.000 0.272 261 L C -0.947 175.894 176.870 -0.049 0.000 0.980 261 L CA -0.175 54.643 54.840 -0.037 0.000 0.826 261 L CB 2.146 44.191 42.059 -0.023 0.000 1.268 261 L HN 0.424 nan 8.230 nan 0.000 0.407 262 V N 3.163 123.052 119.914 -0.042 0.000 2.448 262 V HA 0.702 4.822 4.120 -0.000 0.000 0.295 262 V C -0.311 175.720 176.094 -0.105 0.000 1.025 262 V CA -0.254 61.993 62.300 -0.089 0.000 0.859 262 V CB 2.027 33.852 31.823 0.003 0.000 0.988 262 V HN 0.863 nan 8.190 nan 0.000 0.431 263 T N 1.727 116.154 114.554 -0.211 0.000 2.864 263 T HA 0.688 5.038 4.350 -0.000 0.000 0.299 263 T C -1.163 173.380 174.700 -0.262 0.000 1.011 263 T CA -0.560 61.443 62.100 -0.161 0.000 0.975 263 T CB 0.615 69.416 68.868 -0.112 0.000 0.962 263 T HN 0.312 nan 8.240 nan 0.000 0.448 264 Y N 2.408 122.576 120.300 -0.220 0.000 2.409 264 Y HA 0.760 5.310 4.550 -0.000 0.000 0.339 264 Y C -0.646 175.202 175.900 -0.088 0.000 1.033 264 Y CA -1.480 56.455 58.100 -0.276 0.000 1.094 264 Y CB 2.039 40.039 38.460 -0.766 0.000 1.210 264 Y HN 0.811 nan 8.280 nan 0.000 0.456 265 F N 1.682 121.706 119.950 0.123 0.000 2.588 265 F HA 0.610 5.137 4.527 -0.000 0.000 0.314 265 F C -0.935 175.013 175.800 0.247 0.000 1.134 265 F CA -0.397 57.714 58.000 0.185 0.000 0.961 265 F CB 1.943 40.999 39.000 0.094 0.000 1.239 265 F HN 0.403 nan 8.300 nan 0.000 0.448 266 T N 4.532 118.834 114.554 -0.419 0.000 2.868 266 T HA 0.581 4.931 4.350 -0.000 0.000 0.306 266 T C -1.527 172.861 174.700 -0.520 0.000 1.224 266 T CA -0.361 61.548 62.100 -0.317 0.000 1.012 266 T CB 1.798 70.659 68.868 -0.011 0.000 1.221 266 T HN 0.753 nan 8.240 nan 0.000 0.499 267 Q N 1.844 121.493 119.800 -0.252 0.000 2.496 267 Q HA 0.420 4.760 4.340 -0.000 0.000 0.286 267 Q C -1.916 174.108 176.000 0.040 0.000 1.103 267 Q CA -2.172 53.538 55.803 -0.156 0.000 0.813 267 Q CB 1.959 30.639 28.738 -0.098 0.000 1.444 267 Q HN 0.320 nan 8.270 nan 0.000 0.443 268 P HA -0.093 nan 4.420 nan 0.000 0.220 268 P C -0.218 177.210 177.300 0.214 0.000 1.152 268 P CA 1.073 64.231 63.100 0.096 0.000 0.812 268 P CB 0.272 32.000 31.700 0.046 0.000 0.792 269 Q N 0.836 120.712 119.800 0.127 0.000 2.256 269 Q HA 0.205 4.545 4.340 -0.000 0.000 0.254 269 Q C 1.199 177.069 176.000 -0.216 0.000 0.916 269 Q CA -0.392 55.422 55.803 0.019 0.000 0.932 269 Q CB -0.020 28.710 28.738 -0.014 0.000 1.207 269 Q HN 0.176 nan 8.270 nan 0.000 0.426 270 Q N 1.147 120.609 119.800 -0.563 0.000 2.152 270 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 270 Q C 0.988 176.676 176.000 -0.519 0.000 0.985 270 Q CA 2.122 57.247 55.803 -1.130 0.000 0.863 270 Q CB 0.199 28.453 28.738 -0.807 0.000 0.904 270 Q HN 0.962 nan 8.270 nan 0.000 0.422 271 N N -0.317 118.221 118.700 -0.270 0.000 2.313 271 N HA 0.104 4.844 4.740 -0.000 0.000 0.207 271 N C -0.561 174.897 175.510 -0.086 0.000 1.141 271 N CA 0.451 53.412 53.050 -0.148 0.000 0.830 271 N CB -0.100 38.328 38.487 -0.098 0.000 1.008 271 N HN 0.155 nan 8.380 nan 0.000 0.481 272 A N 1.016 123.787 122.820 -0.082 0.000 2.520 272 A HA 0.139 4.459 4.320 -0.000 0.000 0.235 272 A C 0.672 178.262 177.584 0.009 0.000 1.065 272 A CA -0.442 51.587 52.037 -0.013 0.000 0.764 272 A CB -0.064 18.945 19.000 0.015 0.000 1.002 272 A HN 0.631 nan 8.150 nan 0.000 0.502 273 E N 1.869 122.089 120.200 0.033 0.000 2.374 273 E HA 0.344 4.694 4.350 -0.000 0.000 0.260 273 E C 0.154 176.799 176.600 0.074 0.000 1.101 273 E CA -0.086 56.338 56.400 0.039 0.000 0.907 273 E CB 0.630 30.351 29.700 0.035 0.000 1.014 273 E HN 0.501 nan 8.360 nan 0.000 0.427 274 S N 1.181 116.919 115.700 0.062 0.000 2.568 274 S HA 0.062 4.532 4.470 -0.000 0.000 0.282 274 S C -0.054 174.601 174.600 0.093 0.000 1.338 274 S CA -0.447 57.804 58.200 0.084 0.000 1.045 274 S CB 0.239 63.467 63.200 0.047 0.000 0.873 274 S HN 0.491 nan 8.310 nan 0.000 0.516 275 R N 3.640 124.214 120.500 0.124 0.000 2.738 275 R HA 0.234 4.574 4.340 -0.000 0.000 0.280 275 R C 0.920 177.196 176.300 -0.040 0.000 1.456 275 R CA -0.241 55.887 56.100 0.046 0.000 1.612 275 R CB 0.012 30.354 30.300 0.071 0.000 1.286 275 R HN 0.710 nan 8.270 nan 0.000 0.660 276 R N 0.734 121.220 120.500 -0.023 0.000 2.152 276 R HA -0.136 4.203 4.340 -0.000 0.000 0.232 276 R C 1.374 177.622 176.300 -0.086 0.000 1.117 276 R CA 1.840 57.911 56.100 -0.047 0.000 0.981 276 R CB 0.164 30.447 30.300 -0.029 0.000 0.870 276 R HN 0.448 nan 8.270 nan 0.000 0.451 277 D N 0.223 120.569 120.400 -0.089 0.000 2.178 277 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 277 D C 1.697 177.905 176.300 -0.154 0.000 0.980 277 D CA 1.005 54.944 54.000 -0.102 0.000 0.842 277 D CB -0.270 40.480 40.800 -0.083 0.000 0.948 277 D HN 0.077 nan 8.370 nan 0.000 0.472 278 V N 1.299 121.070 119.914 -0.237 0.000 2.427 278 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 278 V C 2.821 178.749 176.094 -0.276 0.000 1.051 278 V CA 1.072 63.159 62.300 -0.355 0.000 1.048 278 V CB -0.493 30.875 31.823 -0.759 0.000 0.666 278 V HN 0.222 nan 8.190 nan 0.000 0.456 279 L N 0.137 121.230 121.223 -0.217 0.000 2.056 279 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 279 L C 2.787 179.587 176.870 -0.116 0.000 1.078 279 L CA 1.623 56.376 54.840 -0.144 0.000 0.749 279 L CB -0.994 41.002 42.059 -0.104 0.000 0.901 279 L HN 0.355 nan 8.230 nan 0.000 0.433 280 A N -0.277 122.478 122.820 -0.108 0.000 1.902 280 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 280 A C 2.537 180.060 177.584 -0.101 0.000 1.181 280 A CA 2.134 54.115 52.037 -0.093 0.000 0.623 280 A CB -0.637 18.313 19.000 -0.084 0.000 0.818 280 A HN 0.368 nan 8.150 nan 0.000 0.443 281 S N -0.245 115.386 115.700 -0.115 0.000 2.368 281 S HA -0.048 4.421 4.470 -0.000 0.000 0.225 281 S C 2.304 176.838 174.600 -0.110 0.000 1.030 281 S CA 1.192 59.324 58.200 -0.113 0.000 0.999 281 S CB -0.460 62.666 63.200 -0.124 0.000 0.844 281 S HN 0.802 nan 8.310 nan 0.000 0.459 282 A N 1.540 124.287 122.820 -0.121 0.000 1.902 282 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 282 A C 2.353 179.891 177.584 -0.077 0.000 1.181 282 A CA 1.732 53.706 52.037 -0.105 0.000 0.623 282 A CB -1.078 17.858 19.000 -0.107 0.000 0.818 282 A HN 0.518 nan 8.150 nan 0.000 0.443 283 A N -0.461 122.315 122.820 -0.074 0.000 1.933 283 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 283 A C 2.243 179.788 177.584 -0.065 0.000 1.175 283 A CA 1.709 53.714 52.037 -0.054 0.000 0.628 283 A CB -0.478 18.491 19.000 -0.052 0.000 0.814 283 A HN 0.554 nan 8.150 nan 0.000 0.444 284 R N -0.383 120.063 120.500 -0.089 0.000 2.081 284 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 284 R C 1.912 178.165 176.300 -0.079 0.000 1.131 284 R CA 1.649 57.687 56.100 -0.104 0.000 0.960 284 R CB -0.388 29.850 30.300 -0.104 0.000 0.856 284 R HN 0.540 nan 8.270 nan 0.000 0.436 285 I N 0.671 121.200 120.570 -0.068 0.000 2.226 285 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 285 I C 2.076 178.176 176.117 -0.029 0.000 1.100 285 I CA 0.910 62.178 61.300 -0.053 0.000 1.374 285 I CB -0.165 37.796 38.000 -0.066 0.000 1.057 285 I HN 0.228 nan 8.210 nan 0.000 0.413 286 I N 0.832 121.390 120.570 -0.020 0.000 2.179 286 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 286 I C 2.822 178.968 176.117 0.048 0.000 1.088 286 I CA 1.756 63.064 61.300 0.014 0.000 1.357 286 I CB -1.489 36.523 38.000 0.021 0.000 1.051 286 I HN 0.187 nan 8.210 nan 0.000 0.409 287 A N 0.377 123.220 122.820 0.038 0.000 1.902 287 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 287 A C 2.211 179.831 177.584 0.061 0.000 1.181 287 A CA 1.536 53.622 52.037 0.081 0.000 0.623 287 A CB -0.614 18.295 19.000 -0.153 0.000 0.818 287 A HN 0.484 nan 8.150 nan 0.000 0.443 288 E N -0.845 119.352 120.200 -0.005 0.000 2.208 288 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 288 E C 1.898 178.511 176.600 0.022 0.000 0.988 288 E CA 0.523 56.921 56.400 -0.002 0.000 0.828 288 E CB -0.230 29.451 29.700 -0.031 0.000 0.763 288 E HN 0.617 nan 8.360 nan 0.000 0.478 289 G N 0.698 109.514 108.800 0.026 0.000 2.650 289 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.214 289 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.214 289 G C 0.816 175.742 174.900 0.043 0.000 1.136 289 G CA -0.131 44.986 45.100 0.028 0.000 0.789 289 G HN 0.015 nan 8.290 nan 0.000 0.536 290 L N 0.000 121.265 121.223 0.071 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.886 54.840 0.077 0.000 0.813 290 L CB 0.000 42.139 42.059 0.133 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502