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 1pgr_1_C DATA FIRST_RESID 8 DATA SEQUENCE SSLPQSFLLK CLEQVRKIQG DGAALQEKLc ATYKLcHPEE LVLLGHSLGI DATA SEQUENCE PWAPLSScPS XXXQLAGcLS QLHSGLFLYQ GLLQALEGIS PELGPTLDTL DATA SEQUENCE QLDVADFATT IWQQMEELGM APALQPTQGA MPAFASAFQR RAGGVLVASH DATA SEQUENCE LQSFLEVSYR VLRHLAQP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.592 174.600 -0.013 0.000 1.055 8 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 8 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 9 S N 2.562 118.255 115.700 -0.012 0.000 2.461 9 S HA 0.321 4.791 4.470 0.000 0.000 0.228 9 S C 0.560 175.148 174.600 -0.021 0.000 1.005 9 S CA 0.129 58.316 58.200 -0.020 0.000 0.942 9 S CB -0.475 62.712 63.200 -0.021 0.000 0.776 9 S HN 0.567 nan 8.310 nan 0.000 0.514 10 L N 1.883 123.110 121.223 0.008 0.000 2.346 10 L HA 0.531 4.871 4.340 0.000 0.000 0.274 10 L C -2.823 174.085 176.870 0.062 0.000 1.007 10 L CA -2.616 52.249 54.840 0.041 0.000 0.818 10 L CB 1.554 43.696 42.059 0.140 0.000 1.284 10 L HN -0.114 nan 8.230 nan 0.000 0.424 11 P HA 0.048 nan 4.420 nan 0.000 0.271 11 P C 0.075 177.448 177.300 0.121 0.000 1.220 11 P CA -0.243 62.903 63.100 0.077 0.000 0.768 11 P CB 0.697 32.442 31.700 0.075 0.000 0.848 12 Q N 1.752 121.590 119.800 0.063 0.000 2.226 12 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 12 Q C 1.569 177.595 176.000 0.042 0.000 0.975 12 Q CA 1.918 57.745 55.803 0.040 0.000 0.866 12 Q CB -0.074 28.668 28.738 0.007 0.000 0.915 12 Q HN 0.595 nan 8.270 nan 0.000 0.440 13 S N -0.617 115.123 115.700 0.066 0.000 2.489 13 S HA -0.083 4.387 4.470 0.000 0.000 0.228 13 S C 1.587 176.245 174.600 0.097 0.000 0.995 13 S CA 0.298 58.533 58.200 0.058 0.000 0.934 13 S CB -0.382 62.852 63.200 0.057 0.000 0.771 13 S HN 0.417 nan 8.310 nan 0.000 0.522 14 F N 2.546 122.499 119.950 0.004 0.000 2.149 14 F HA 0.292 4.819 4.527 0.000 0.000 0.294 14 F C 1.722 177.540 175.800 0.029 0.000 1.095 14 F CA 0.694 58.707 58.000 0.023 0.000 1.276 14 F CB -0.489 38.522 39.000 0.019 0.000 1.023 14 F HN 0.115 nan 8.300 nan 0.000 0.480 15 L N -0.222 120.868 121.223 -0.222 0.000 2.131 15 L HA -0.212 4.128 4.340 0.000 0.000 0.210 15 L C 2.350 179.071 176.870 -0.248 0.000 1.092 15 L CA 0.564 55.206 54.840 -0.329 0.000 0.759 15 L CB -0.746 41.238 42.059 -0.125 0.000 0.903 15 L HN 0.236 nan 8.230 nan 0.000 0.435 16 L N -0.173 120.963 121.223 -0.144 0.000 2.056 16 L HA -0.182 4.158 4.340 0.000 0.000 0.207 16 L C 2.534 179.331 176.870 -0.121 0.000 1.078 16 L CA 1.728 56.503 54.840 -0.109 0.000 0.749 16 L CB -0.642 41.383 42.059 -0.056 0.000 0.901 16 L HN 0.149 nan 8.230 nan 0.000 0.433 17 K N -1.643 118.683 120.400 -0.122 0.000 2.097 17 K HA -0.133 4.187 4.320 0.000 0.000 0.205 17 K C 2.231 178.706 176.600 -0.208 0.000 1.050 17 K CA 1.432 57.650 56.287 -0.115 0.000 0.938 17 K CB -0.597 31.881 32.500 -0.036 0.000 0.718 17 K HN 0.331 nan 8.250 nan 0.000 0.442 18 C N 1.356 120.480 119.300 -0.294 0.000 2.413 18 C HA -0.100 4.360 4.460 0.000 0.000 0.276 18 C C 2.596 177.411 174.990 -0.291 0.000 1.236 18 C CA 0.703 59.553 59.018 -0.280 0.000 1.735 18 C CB -0.872 26.704 27.740 -0.274 0.000 2.031 18 C HN 0.409 nan 8.230 nan 0.000 0.474 19 L N 0.418 121.517 121.223 -0.206 0.000 2.191 19 L HA -0.161 4.179 4.340 0.000 0.000 0.212 19 L C 2.569 179.432 176.870 -0.011 0.000 1.103 19 L CA 1.628 56.401 54.840 -0.112 0.000 0.769 19 L CB -0.640 41.309 42.059 -0.182 0.000 0.908 19 L HN 0.515 nan 8.230 nan 0.000 0.438 20 E N -0.152 119.980 120.200 -0.113 0.000 2.086 20 E HA -0.192 4.158 4.350 0.000 0.000 0.190 20 E C 2.151 178.641 176.600 -0.184 0.000 0.975 20 E CA 0.610 56.950 56.400 -0.100 0.000 0.813 20 E CB 0.100 29.745 29.700 -0.091 0.000 0.768 20 E HN 0.491 nan 8.360 nan 0.000 0.457 21 Q N 0.161 119.744 119.800 -0.362 0.000 2.084 21 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 21 Q C 2.362 178.068 176.000 -0.490 0.000 0.978 21 Q CA 1.487 56.975 55.803 -0.525 0.000 0.844 21 Q CB 0.076 28.222 28.738 -0.987 0.000 0.898 21 Q HN 0.210 nan 8.270 nan 0.000 0.426 22 V N 1.181 120.814 119.914 -0.468 0.000 2.255 22 V HA -0.324 3.796 4.120 0.000 0.000 0.247 22 V C 2.260 178.310 176.094 -0.074 0.000 1.051 22 V CA 2.027 64.252 62.300 -0.126 0.000 1.018 22 V CB -0.509 31.384 31.823 0.116 0.000 0.641 22 V HN 0.328 nan 8.190 nan 0.000 0.445 23 R N -0.143 120.313 120.500 -0.074 0.000 2.070 23 R HA -0.200 4.140 4.340 0.000 0.000 0.233 23 R C 2.462 178.709 176.300 -0.089 0.000 1.137 23 R CA 1.821 57.858 56.100 -0.104 0.000 0.945 23 R CB -0.448 29.799 30.300 -0.088 0.000 0.845 23 R HN 0.454 nan 8.270 nan 0.000 0.430 24 K N 1.114 121.460 120.400 -0.090 0.000 2.044 24 K HA -0.178 4.142 4.320 0.000 0.000 0.210 24 K C 1.996 178.564 176.600 -0.052 0.000 1.049 24 K CA 1.602 57.847 56.287 -0.070 0.000 0.927 24 K CB -0.126 32.327 32.500 -0.079 0.000 0.713 24 K HN 0.135 nan 8.250 nan 0.000 0.443 25 I N 0.827 121.367 120.570 -0.051 0.000 2.394 25 I HA -0.265 3.905 4.170 0.000 0.000 0.251 25 I C 2.299 178.408 176.117 -0.012 0.000 1.136 25 I CA 1.178 62.474 61.300 -0.007 0.000 1.425 25 I CB -0.184 37.843 38.000 0.046 0.000 1.079 25 I HN 0.313 nan 8.210 nan 0.000 0.425 26 Q N 0.382 120.161 119.800 -0.034 0.000 2.224 26 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 26 Q C 2.336 178.309 176.000 -0.046 0.000 0.970 26 Q CA 1.361 57.137 55.803 -0.044 0.000 0.865 26 Q CB -0.269 28.421 28.738 -0.081 0.000 0.922 26 Q HN 0.624 nan 8.270 nan 0.000 0.445 27 G N 1.037 109.808 108.800 -0.049 0.000 2.403 27 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 27 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 27 G C 0.942 175.822 174.900 -0.034 0.000 1.154 27 G CA 0.700 45.774 45.100 -0.044 0.000 0.784 27 G HN 0.214 nan 8.290 nan 0.000 0.538 28 D N 0.949 121.333 120.400 -0.026 0.000 2.117 28 D HA -0.065 4.575 4.640 0.000 0.000 0.198 28 D C 2.642 178.929 176.300 -0.021 0.000 0.982 28 D CA 1.285 55.273 54.000 -0.019 0.000 0.828 28 D CB -0.654 40.142 40.800 -0.007 0.000 0.967 28 D HN 0.317 nan 8.370 nan 0.000 0.464 29 G N 0.798 109.586 108.800 -0.020 0.000 2.422 29 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 29 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 29 G C 1.678 176.560 174.900 -0.030 0.000 1.140 29 G CA 0.938 46.024 45.100 -0.024 0.000 0.775 29 G HN 0.378 nan 8.290 nan 0.000 0.545 30 A N 0.862 123.663 122.820 -0.032 0.000 2.014 30 A HA 0.438 4.758 4.320 0.000 0.000 0.218 30 A C 2.706 180.267 177.584 -0.038 0.000 1.163 30 A CA 1.804 53.819 52.037 -0.035 0.000 0.652 30 A CB -0.456 18.522 19.000 -0.038 0.000 0.808 30 A HN 0.599 nan 8.150 nan 0.000 0.449 31 A N -0.188 122.610 122.820 -0.037 0.000 1.873 31 A HA 0.035 4.355 4.320 0.000 0.000 0.215 31 A C 2.095 179.653 177.584 -0.043 0.000 1.186 31 A CA 1.579 53.593 52.037 -0.039 0.000 0.616 31 A CB -0.680 18.300 19.000 -0.033 0.000 0.823 31 A HN 0.624 nan 8.150 nan 0.000 0.442 32 L N 0.024 121.223 121.223 -0.040 0.000 1.970 32 L HA -0.256 4.084 4.340 0.000 0.000 0.212 32 L C 2.534 179.375 176.870 -0.048 0.000 1.071 32 L CA 2.609 57.423 54.840 -0.043 0.000 0.751 32 L CB -0.886 41.150 42.059 -0.039 0.000 0.889 32 L HN 0.527 nan 8.230 nan 0.000 0.432 33 Q N -0.780 118.993 119.800 -0.045 0.000 2.135 33 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 33 Q C 2.178 178.144 176.000 -0.057 0.000 0.981 33 Q CA 2.038 57.812 55.803 -0.047 0.000 0.856 33 Q CB -0.172 28.540 28.738 -0.042 0.000 0.902 33 Q HN 0.610 nan 8.270 nan 0.000 0.425 34 E N 0.372 120.538 120.200 -0.057 0.000 2.106 34 E HA -0.192 4.158 4.350 0.000 0.000 0.192 34 E C 1.783 178.338 176.600 -0.076 0.000 0.984 34 E CA 0.935 57.297 56.400 -0.063 0.000 0.806 34 E CB 0.125 29.792 29.700 -0.055 0.000 0.750 34 E HN 0.003 nan 8.360 nan 0.000 0.458 35 K N 0.488 120.840 120.400 -0.080 0.000 2.097 35 K HA -0.057 4.263 4.320 0.000 0.000 0.205 35 K C 1.713 178.218 176.600 -0.159 0.000 1.050 35 K CA 0.932 57.152 56.287 -0.112 0.000 0.938 35 K CB -0.121 32.321 32.500 -0.097 0.000 0.718 35 K HN 0.090 nan 8.250 nan 0.000 0.442 36 L N -0.340 120.823 121.223 -0.099 0.000 2.093 36 L HA -0.170 4.170 4.340 0.000 0.000 0.208 36 L C 2.594 179.441 176.870 -0.039 0.000 1.085 36 L CA 1.063 55.876 54.840 -0.044 0.000 0.755 36 L CB -0.446 41.633 42.059 0.033 0.000 0.904 36 L HN 0.377 nan 8.230 nan 0.000 0.435 37 c N -0.121 118.445 118.600 -0.058 0.000 2.466 37 c HA -0.002 4.568 4.570 0.000 0.000 0.278 37 c C 3.059 177.111 174.090 -0.063 0.000 1.288 37 c CA 0.743 57.041 56.329 -0.051 0.000 1.722 37 c CB -0.582 41.878 42.510 -0.084 0.000 2.017 37 c HN 0.537 nan 8.230 nan 0.000 0.488 38 A N -0.476 122.286 122.820 -0.097 0.000 1.968 38 A HA -0.044 4.276 4.320 0.000 0.000 0.217 38 A C 2.244 179.741 177.584 -0.144 0.000 1.169 38 A CA 2.305 54.282 52.037 -0.099 0.000 0.638 38 A CB -0.897 18.045 19.000 -0.097 0.000 0.812 38 A HN 0.623 nan 8.150 nan 0.000 0.446 39 T N -2.195 112.194 114.554 -0.275 0.000 3.051 39 T HA 0.105 4.455 4.350 0.000 0.000 0.255 39 T C 0.432 174.840 174.700 -0.486 0.000 1.085 39 T CA 0.963 62.768 62.100 -0.491 0.000 1.109 39 T CB -0.134 68.234 68.868 -0.834 0.000 0.921 39 T HN 0.550 nan 8.240 nan 0.000 0.488 40 Y N -0.030 120.274 120.300 0.008 0.000 2.728 40 Y HA 0.425 4.975 4.550 0.000 0.000 0.256 40 Y C 0.690 176.614 175.900 0.040 0.000 1.112 40 Y CA -1.489 56.628 58.100 0.029 0.000 1.240 40 Y CB 0.183 38.666 38.460 0.038 0.000 1.337 40 Y HN -0.083 nan 8.280 nan 0.000 0.559 41 K N 0.687 121.169 120.400 0.136 0.000 3.088 41 K HA -0.205 4.115 4.320 0.000 0.000 0.273 41 K C -0.525 176.150 176.600 0.126 0.000 1.111 41 K CA 0.563 56.912 56.287 0.104 0.000 0.803 41 K CB -1.630 30.931 32.500 0.102 0.000 1.226 41 K HN 0.364 nan 8.250 nan 0.000 0.485 42 L N 0.833 122.136 121.223 0.133 0.000 2.302 42 L HA 0.101 4.441 4.340 0.000 0.000 0.285 42 L C 0.926 177.808 176.870 0.020 0.000 1.090 42 L CA -0.505 54.407 54.840 0.119 0.000 0.866 42 L CB 0.748 42.885 42.059 0.130 0.000 1.244 42 L HN 0.210 nan 8.230 nan 0.000 0.435 43 c N 0.836 119.412 118.600 -0.039 0.000 3.386 43 c HA 0.277 4.847 4.570 0.000 0.000 0.279 43 c C 0.015 173.651 174.090 -0.758 0.000 1.508 43 c CA -0.492 55.616 56.329 -0.367 0.000 1.801 43 c CB -1.127 41.105 42.510 -0.463 0.000 2.798 43 c HN 0.751 nan 8.230 nan 0.000 0.605 44 H N -0.433 118.655 119.070 0.029 0.000 3.093 44 H HA 0.179 4.735 4.556 0.000 0.000 0.311 44 H C -2.202 173.141 175.328 0.024 0.000 1.294 44 H CA -1.051 55.012 56.048 0.025 0.000 1.628 44 H CB 0.393 30.170 29.762 0.026 0.000 1.874 44 H HN -0.127 nan 8.280 nan 0.000 0.574 45 P HA -0.199 nan 4.420 nan 0.000 0.222 45 P C 0.570 177.907 177.300 0.063 0.000 1.142 45 P CA 1.104 64.238 63.100 0.056 0.000 0.788 45 P CB 0.620 32.343 31.700 0.038 0.000 0.767 46 E N 0.783 121.036 120.200 0.089 0.000 2.118 46 E HA -0.188 4.162 4.350 0.000 0.000 0.195 46 E C 1.999 178.630 176.600 0.052 0.000 0.992 46 E CA 1.244 57.682 56.400 0.064 0.000 0.804 46 E CB -0.690 29.052 29.700 0.070 0.000 0.741 46 E HN 0.489 nan 8.360 nan 0.000 0.458 47 E N 0.117 120.364 120.200 0.077 0.000 2.208 47 E HA -0.076 4.274 4.350 0.000 0.000 0.193 47 E C 1.750 178.390 176.600 0.068 0.000 0.988 47 E CA 0.587 57.027 56.400 0.066 0.000 0.828 47 E CB 0.008 29.759 29.700 0.084 0.000 0.763 47 E HN 0.285 nan 8.360 nan 0.000 0.478 48 L N 0.420 121.679 121.223 0.061 0.000 2.509 48 L HA -0.035 4.305 4.340 0.000 0.000 0.222 48 L C 2.153 179.015 176.870 -0.013 0.000 1.123 48 L CA -0.122 54.743 54.840 0.042 0.000 0.856 48 L CB -0.052 42.014 42.059 0.011 0.000 0.985 48 L HN -0.007 nan 8.230 nan 0.000 0.456 49 V N 0.985 120.880 119.914 -0.032 0.000 2.242 49 V HA -0.389 3.731 4.120 0.000 0.000 0.257 49 V C 2.390 178.356 176.094 -0.213 0.000 1.073 49 V CA 2.384 64.620 62.300 -0.107 0.000 1.058 49 V CB -0.651 31.123 31.823 -0.082 0.000 0.664 49 V HN 0.400 nan 8.190 nan 0.000 0.451 50 L N -1.190 119.964 121.223 -0.116 0.000 2.265 50 L HA -0.157 4.183 4.340 0.000 0.000 0.215 50 L C 2.121 179.001 176.870 0.017 0.000 1.117 50 L CA 1.018 55.826 54.840 -0.054 0.000 0.782 50 L CB -0.589 41.556 42.059 0.143 0.000 0.914 50 L HN 0.273 nan 8.230 nan 0.000 0.441 51 L N -0.395 120.827 121.223 -0.002 0.000 2.395 51 L HA 0.044 4.384 4.340 0.000 0.000 0.218 51 L C 2.492 179.345 176.870 -0.028 0.000 1.130 51 L CA 1.279 56.143 54.840 0.040 0.000 0.826 51 L CB -1.416 40.690 42.059 0.078 0.000 0.941 51 L HN 0.173 nan 8.230 nan 0.000 0.451 52 G N -1.206 107.507 108.800 -0.145 0.000 2.422 52 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 52 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 52 G C 1.361 176.194 174.900 -0.110 0.000 1.146 52 G CA 0.939 45.940 45.100 -0.165 0.000 0.769 52 G HN 0.450 nan 8.290 nan 0.000 0.547 53 H N 1.017 120.067 119.070 -0.033 0.000 2.254 53 H HA -0.094 4.462 4.556 0.000 0.000 0.294 53 H C 3.117 178.423 175.328 -0.037 0.000 1.071 53 H CA 1.603 57.631 56.048 -0.034 0.000 1.228 53 H CB -0.191 29.557 29.762 -0.023 0.000 1.358 53 H HN 0.369 nan 8.280 nan 0.000 0.495 54 S N 1.265 117.050 115.700 0.140 0.000 2.404 54 S HA -0.255 4.215 4.470 0.000 0.000 0.230 54 S C 2.286 176.881 174.600 -0.008 0.000 1.046 54 S CA 1.780 60.014 58.200 0.057 0.000 1.135 54 S CB -0.795 62.446 63.200 0.069 0.000 1.056 54 S HN 0.242 nan 8.310 nan 0.000 0.426 55 L N 1.125 122.333 121.223 -0.025 0.000 2.043 55 L HA -0.043 4.297 4.340 0.000 0.000 0.212 55 L C 1.865 178.611 176.870 -0.207 0.000 1.075 55 L CA 1.081 55.852 54.840 -0.114 0.000 0.752 55 L CB -1.308 40.740 42.059 -0.018 0.000 0.891 55 L HN 0.678 nan 8.230 nan 0.000 0.432 56 G N 0.385 109.116 108.800 -0.114 0.000 2.255 56 G HA2 -0.198 3.762 3.960 0.000 0.000 0.239 56 G HA3 -0.198 3.762 3.960 0.000 0.000 0.239 56 G C -0.009 174.825 174.900 -0.111 0.000 1.083 56 G CA -0.457 44.577 45.100 -0.109 0.000 0.826 56 G HN 0.130 nan 8.290 nan 0.000 0.493 57 I N 1.681 122.213 120.570 -0.062 0.000 2.436 57 I HA 0.231 4.401 4.170 0.000 0.000 0.289 57 I C -0.699 175.459 176.117 0.069 0.000 1.083 57 I CA -2.238 59.060 61.300 -0.003 0.000 1.372 57 I CB -0.273 37.679 38.000 -0.080 0.000 1.408 57 I HN 0.097 nan 8.210 nan 0.000 0.516 58 P HA 0.153 nan 4.420 nan 0.000 0.277 58 P C -1.157 176.326 177.300 0.305 0.000 1.276 58 P CA -0.347 62.817 63.100 0.107 0.000 0.788 58 P CB 0.989 32.684 31.700 -0.008 0.000 1.114 59 W N -0.231 121.065 121.300 -0.007 0.000 2.587 59 W HA 0.512 5.172 4.660 0.000 0.000 0.324 59 W C -0.809 175.660 176.519 -0.083 0.000 1.008 59 W CA -1.135 56.194 57.345 -0.027 0.000 1.265 59 W CB 0.980 30.389 29.460 -0.085 0.000 1.328 59 W HN 0.415 nan 8.180 nan 0.000 0.432 60 A N 7.642 130.410 122.820 -0.088 0.000 2.505 60 A HA 0.366 4.686 4.320 0.000 0.000 0.271 60 A C -2.043 175.476 177.584 -0.108 0.000 1.112 60 A CA -0.595 51.302 52.037 -0.235 0.000 0.781 60 A CB -0.526 18.117 19.000 -0.594 0.000 1.059 60 A HN 0.284 nan 8.150 nan 0.000 0.508 61 P HA 0.263 nan 4.420 nan 0.000 0.295 61 P C -0.494 176.847 177.300 0.068 0.000 1.354 61 P CA -0.260 62.829 63.100 -0.018 0.000 0.814 61 P CB 1.018 32.718 31.700 -0.000 0.000 0.935 62 L N 2.620 123.895 121.223 0.086 0.000 2.821 62 L HA 0.043 4.383 4.340 0.000 0.000 0.239 62 L C 1.160 178.053 176.870 0.039 0.000 1.391 62 L CA -0.168 54.731 54.840 0.099 0.000 1.231 62 L CB -0.752 41.342 42.059 0.059 0.000 1.598 62 L HN 0.457 nan 8.230 nan 0.000 0.428 63 S N 0.637 116.360 115.700 0.039 0.000 3.731 63 S HA -0.226 4.244 4.470 0.000 0.000 0.394 63 S C 1.068 175.678 174.600 0.018 0.000 0.700 63 S CA 0.562 58.777 58.200 0.026 0.000 1.881 63 S CB -0.595 62.626 63.200 0.035 0.000 1.196 63 S HN 0.672 nan 8.310 nan 0.000 0.566 64 S N 2.950 118.653 115.700 0.005 0.000 3.230 64 S HA -0.227 4.243 4.470 0.000 0.000 0.309 64 S C 0.474 175.075 174.600 0.001 0.000 0.859 64 S CA 0.821 59.020 58.200 -0.002 0.000 1.323 64 S CB -2.202 60.998 63.200 -0.000 0.000 0.875 64 S HN 1.571 nan 8.310 nan 0.000 0.469 65 c N 2.618 121.219 118.600 0.001 0.000 2.439 65 c HA 0.696 5.266 4.570 0.000 0.000 0.298 65 c C -1.137 172.950 174.090 -0.005 0.000 1.094 65 c CA -1.718 54.614 56.329 0.005 0.000 1.609 65 c CB 0.512 43.033 42.510 0.020 0.000 1.723 65 c HN 0.422 nan 8.230 nan 0.000 0.423 66 P HA 0.096 nan 4.420 nan 0.000 0.230 66 P C 0.724 178.028 177.300 0.006 0.000 1.168 66 P CA 1.082 64.167 63.100 -0.025 0.000 0.793 66 P CB 0.395 32.063 31.700 -0.054 0.000 0.851 72 L N 0.892 122.122 121.223 0.012 0.000 2.021 72 L HA -0.253 4.087 4.340 0.000 0.000 0.215 72 L C 3.025 179.898 176.870 0.005 0.000 1.074 72 L CA 2.399 57.250 54.840 0.017 0.000 0.760 72 L CB -0.675 41.394 42.059 0.016 0.000 0.889 72 L HN 0.963 nan 8.230 nan 0.000 0.433 73 A N 0.173 122.983 122.820 -0.016 0.000 1.948 73 A HA -0.199 4.121 4.320 0.000 0.000 0.220 73 A C 2.345 179.921 177.584 -0.013 0.000 1.177 73 A CA 2.106 54.120 52.037 -0.037 0.000 0.636 73 A CB -1.151 17.822 19.000 -0.045 0.000 0.815 73 A HN 0.515 nan 8.150 nan 0.000 0.449 74 G N -2.077 106.727 108.800 0.007 0.000 2.426 74 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 74 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 74 G C 1.653 176.580 174.900 0.045 0.000 1.156 74 G CA 1.065 46.181 45.100 0.026 0.000 0.802 74 G HN 0.570 nan 8.290 nan 0.000 0.534 75 c N -0.307 118.318 118.600 0.041 0.000 2.505 75 c HA 0.262 4.832 4.570 0.000 0.000 0.279 75 c C 2.648 176.779 174.090 0.068 0.000 1.316 75 c CA 0.433 56.793 56.329 0.052 0.000 1.720 75 c CB -0.813 41.720 42.510 0.037 0.000 2.050 75 c HN 0.313 nan 8.230 nan 0.000 0.493 76 L N 1.893 123.155 121.223 0.064 0.000 2.191 76 L HA -0.075 4.265 4.340 0.000 0.000 0.212 76 L C 2.769 179.704 176.870 0.107 0.000 1.103 76 L CA 2.519 57.411 54.840 0.087 0.000 0.769 76 L CB -0.411 41.698 42.059 0.083 0.000 0.908 76 L HN 0.599 nan 8.230 nan 0.000 0.438 77 S N -2.295 113.461 115.700 0.093 0.000 2.414 77 S HA -0.151 4.319 4.470 0.000 0.000 0.227 77 S C 1.820 176.544 174.600 0.206 0.000 1.022 77 S CA 0.530 58.819 58.200 0.147 0.000 0.958 77 S CB -0.399 62.860 63.200 0.098 0.000 0.797 77 S HN 0.585 nan 8.310 nan 0.000 0.493 78 Q N 0.533 120.428 119.800 0.159 0.000 2.119 78 Q HA 0.082 4.422 4.340 0.000 0.000 0.201 78 Q C 2.125 178.277 176.000 0.253 0.000 0.972 78 Q CA 1.215 57.125 55.803 0.178 0.000 0.847 78 Q CB -0.383 28.436 28.738 0.135 0.000 0.903 78 Q HN 0.478 nan 8.270 nan 0.000 0.433 79 L N 0.177 121.526 121.223 0.211 0.000 2.017 79 L HA -0.232 4.108 4.340 0.000 0.000 0.208 79 L C 2.671 179.697 176.870 0.261 0.000 1.073 79 L CA 1.511 56.480 54.840 0.215 0.000 0.745 79 L CB -0.426 41.667 42.059 0.057 0.000 0.894 79 L HN 0.380 nan 8.230 nan 0.000 0.432 80 H N -0.950 118.199 119.070 0.132 0.000 2.387 80 H HA -0.127 4.429 4.556 0.000 0.000 0.299 80 H C 2.212 177.661 175.328 0.201 0.000 1.090 80 H CA 1.758 57.890 56.048 0.141 0.000 1.332 80 H CB 0.197 30.082 29.762 0.206 0.000 1.386 80 H HN 0.498 nan 8.280 nan 0.000 0.516 81 S N -0.257 115.586 115.700 0.238 0.000 2.387 81 S HA -0.028 4.442 4.470 0.000 0.000 0.226 81 S C 2.497 177.130 174.600 0.054 0.000 1.026 81 S CA 0.733 59.031 58.200 0.164 0.000 0.972 81 S CB -0.971 62.352 63.200 0.204 0.000 0.814 81 S HN 0.503 nan 8.310 nan 0.000 0.477 82 G N 2.577 111.427 108.800 0.084 0.000 2.491 82 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 82 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 82 G C 1.461 176.261 174.900 -0.166 0.000 1.180 82 G CA 1.137 46.095 45.100 -0.236 0.000 0.774 82 G HN 0.501 nan 8.290 nan 0.000 0.562 83 L N -0.819 120.483 121.223 0.132 0.000 2.042 83 L HA -0.046 4.294 4.340 0.000 0.000 0.210 83 L C 2.599 179.521 176.870 0.087 0.000 1.076 83 L CA 1.051 56.002 54.840 0.185 0.000 0.749 83 L CB -0.518 41.618 42.059 0.127 0.000 0.893 83 L HN 0.189 nan 8.230 nan 0.000 0.432 84 F N 0.611 120.422 119.950 -0.231 0.000 2.216 84 F HA -0.221 4.306 4.527 0.000 0.000 0.300 84 F C 2.128 177.828 175.800 -0.166 0.000 1.085 84 F CA 1.304 59.151 58.000 -0.254 0.000 1.326 84 F CB -0.216 38.548 39.000 -0.393 0.000 1.027 84 F HN -0.048 nan 8.300 nan 0.000 0.497 85 L N -0.775 120.271 121.223 -0.295 0.000 2.072 85 L HA -0.155 4.185 4.340 0.000 0.000 0.205 85 L C 1.990 178.625 176.870 -0.392 0.000 1.079 85 L CA 1.782 56.359 54.840 -0.439 0.000 0.752 85 L CB -1.197 40.567 42.059 -0.491 0.000 0.906 85 L HN 0.096 nan 8.230 nan 0.000 0.436 86 Y N 0.445 120.649 120.300 -0.159 0.000 2.352 86 Y HA -0.204 4.346 4.550 0.000 0.000 0.292 86 Y C 2.627 178.485 175.900 -0.069 0.000 1.136 86 Y CA 1.506 59.553 58.100 -0.090 0.000 1.227 86 Y CB -0.671 37.752 38.460 -0.062 0.000 0.991 86 Y HN 0.515 nan 8.280 nan 0.000 0.545 87 Q N -0.958 118.869 119.800 0.044 0.000 2.378 87 Q HA 0.012 4.352 4.340 0.000 0.000 0.205 87 Q C 2.173 178.135 176.000 -0.064 0.000 0.954 87 Q CA 1.153 56.969 55.803 0.022 0.000 0.901 87 Q CB -0.451 28.320 28.738 0.056 0.000 0.981 87 Q HN 0.368 nan 8.270 nan 0.000 0.483 88 G N 1.876 110.573 108.800 -0.171 0.000 2.404 88 G HA2 -0.091 3.869 3.960 0.000 0.000 0.213 88 G HA3 -0.091 3.869 3.960 0.000 0.000 0.213 88 G C 1.460 176.321 174.900 -0.066 0.000 1.189 88 G CA 0.433 45.417 45.100 -0.193 0.000 0.796 88 G HN 0.222 nan 8.290 nan 0.000 0.532 89 L N 0.136 121.340 121.223 -0.032 0.000 2.012 89 L HA -0.079 4.261 4.340 0.000 0.000 0.210 89 L C 2.904 179.810 176.870 0.060 0.000 1.073 89 L CA 0.819 55.715 54.840 0.094 0.000 0.748 89 L CB -0.527 41.601 42.059 0.116 0.000 0.891 89 L HN 0.165 nan 8.230 nan 0.000 0.431 90 L N -0.738 120.499 121.223 0.023 0.000 2.191 90 L HA -0.221 4.119 4.340 0.000 0.000 0.212 90 L C 2.612 179.466 176.870 -0.028 0.000 1.103 90 L CA 0.811 55.638 54.840 -0.022 0.000 0.769 90 L CB -0.335 41.731 42.059 0.011 0.000 0.908 90 L HN 0.294 nan 8.230 nan 0.000 0.438 91 Q N -0.015 119.782 119.800 -0.006 0.000 2.083 91 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 91 Q C 2.314 178.322 176.000 0.014 0.000 0.969 91 Q CA 1.648 57.449 55.803 -0.003 0.000 0.838 91 Q CB -0.174 28.558 28.738 -0.011 0.000 0.900 91 Q HN 0.420 nan 8.270 nan 0.000 0.436 92 A N 0.384 123.239 122.820 0.058 0.000 1.948 92 A HA -0.171 4.149 4.320 0.000 0.000 0.220 92 A C 1.875 179.539 177.584 0.134 0.000 1.177 92 A CA 1.369 53.503 52.037 0.163 0.000 0.636 92 A CB -0.933 18.277 19.000 0.350 0.000 0.815 92 A HN 0.471 nan 8.150 nan 0.000 0.449 93 L N 0.113 121.282 121.223 -0.090 0.000 2.651 93 L HA -0.125 4.215 4.340 0.000 0.000 0.236 93 L C 0.269 177.076 176.870 -0.106 0.000 1.173 93 L CA 0.386 55.065 54.840 -0.269 0.000 0.843 93 L CB -0.796 41.051 42.059 -0.354 0.000 0.964 93 L HN 0.437 nan 8.230 nan 0.000 0.454 94 E N 0.175 120.357 120.200 -0.030 0.000 2.216 94 E HA -0.317 4.033 4.350 0.000 0.000 0.219 94 E C 1.307 177.894 176.600 -0.021 0.000 1.317 94 E CA 0.827 57.220 56.400 -0.011 0.000 0.716 94 E CB -1.910 27.796 29.700 0.010 0.000 1.135 94 E HN 0.728 nan 8.360 nan 0.000 0.359 95 G N -0.791 107.988 108.800 -0.035 0.000 2.241 95 G HA2 -0.442 3.518 3.960 0.000 0.000 0.244 95 G HA3 -0.442 3.518 3.960 0.000 0.000 0.244 95 G C 1.018 175.902 174.900 -0.027 0.000 0.998 95 G CA 0.437 45.522 45.100 -0.024 0.000 0.621 95 G HN 0.461 nan 8.290 nan 0.000 0.519 96 I N -1.194 119.348 120.570 -0.047 0.000 4.407 96 I HA -0.347 3.823 4.170 0.000 0.000 0.066 96 I C 0.769 176.889 176.117 0.005 0.000 0.591 96 I CA 2.585 63.859 61.300 -0.044 0.000 1.050 96 I CB -1.589 36.394 38.000 -0.028 0.000 0.939 96 I HN 1.965 nan 8.210 nan 0.000 0.169 97 S N -1.808 113.914 115.700 0.035 0.000 2.712 97 S HA 0.301 4.771 4.470 0.000 0.000 0.279 97 S C -2.288 172.343 174.600 0.052 0.000 1.025 97 S CA -0.491 57.745 58.200 0.060 0.000 0.861 97 S CB 1.834 65.114 63.200 0.133 0.000 1.091 97 S HN -0.003 nan 8.310 nan 0.000 0.457 98 P HA -0.193 nan 4.420 nan 0.000 0.216 98 P C 1.186 178.498 177.300 0.019 0.000 1.154 98 P CA 1.495 64.611 63.100 0.027 0.000 0.865 98 P CB -0.001 31.715 31.700 0.026 0.000 0.789 99 E N -0.749 119.467 120.200 0.027 0.000 2.265 99 E HA -0.084 4.266 4.350 0.000 0.000 0.196 99 E C 1.979 178.563 176.600 -0.027 0.000 0.996 99 E CA 0.757 57.151 56.400 -0.011 0.000 0.832 99 E CB -0.277 29.398 29.700 -0.042 0.000 0.756 99 E HN 0.287 nan 8.360 nan 0.000 0.491 100 L N -1.366 119.858 121.223 0.002 0.000 2.575 100 L HA 0.176 4.516 4.340 0.000 0.000 0.228 100 L C 2.172 179.037 176.870 -0.009 0.000 1.075 100 L CA 0.616 55.451 54.840 -0.009 0.000 0.867 100 L CB -0.115 41.955 42.059 0.017 0.000 1.097 100 L HN 0.059 nan 8.230 nan 0.000 0.485 101 G N 1.730 110.529 108.800 -0.001 0.000 2.599 101 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 101 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 101 G C -0.487 174.409 174.900 -0.007 0.000 1.193 101 G CA 1.355 46.452 45.100 -0.004 0.000 0.778 101 G HN 0.293 nan 8.290 nan 0.000 0.589 102 P HA -0.110 nan 4.420 nan 0.000 0.214 102 P C 1.861 179.153 177.300 -0.012 0.000 1.163 102 P CA 2.143 65.238 63.100 -0.009 0.000 0.883 102 P CB -0.507 31.186 31.700 -0.011 0.000 0.788 103 T N 0.814 115.357 114.554 -0.019 0.000 2.684 103 T HA -0.161 4.189 4.350 0.000 0.000 0.267 103 T C 1.914 176.603 174.700 -0.019 0.000 1.036 103 T CA 1.400 63.486 62.100 -0.023 0.000 1.148 103 T CB -0.962 67.886 68.868 -0.034 0.000 0.863 103 T HN -0.003 nan 8.240 nan 0.000 0.436 104 L N 1.542 122.752 121.223 -0.021 0.000 2.046 104 L HA -0.063 4.277 4.340 0.000 0.000 0.208 104 L C 2.088 178.953 176.870 -0.010 0.000 1.077 104 L CA 1.986 56.813 54.840 -0.022 0.000 0.747 104 L CB -0.793 41.247 42.059 -0.032 0.000 0.896 104 L HN 0.176 nan 8.230 nan 0.000 0.432 105 D N -1.838 118.559 120.400 -0.005 0.000 2.182 105 D HA -0.189 4.451 4.640 0.000 0.000 0.201 105 D C 1.861 178.167 176.300 0.011 0.000 0.986 105 D CA 1.606 55.609 54.000 0.004 0.000 0.847 105 D CB 0.098 40.900 40.800 0.004 0.000 0.942 105 D HN 0.400 nan 8.370 nan 0.000 0.467 106 T N 0.032 114.589 114.554 0.006 0.000 2.668 106 T HA -0.132 4.218 4.350 0.000 0.000 0.262 106 T C 1.754 176.464 174.700 0.016 0.000 1.045 106 T CA 1.050 63.155 62.100 0.009 0.000 1.152 106 T CB -0.492 68.376 68.868 0.000 0.000 0.864 106 T HN 0.114 nan 8.240 nan 0.000 0.419 107 L N 1.439 122.668 121.223 0.010 0.000 2.043 107 L HA -0.137 4.203 4.340 0.000 0.000 0.212 107 L C 2.482 179.375 176.870 0.039 0.000 1.075 107 L CA 1.834 56.685 54.840 0.018 0.000 0.752 107 L CB -0.823 41.239 42.059 0.004 0.000 0.891 107 L HN 0.148 nan 8.230 nan 0.000 0.432 108 Q N -0.282 119.538 119.800 0.033 0.000 1.993 108 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 108 Q C 2.328 178.367 176.000 0.065 0.000 0.984 108 Q CA 2.365 58.195 55.803 0.046 0.000 0.837 108 Q CB -0.464 28.290 28.738 0.028 0.000 0.902 108 Q HN 0.646 nan 8.270 nan 0.000 0.423 109 L N 1.010 122.266 121.223 0.056 0.000 2.042 109 L HA -0.228 4.112 4.340 0.000 0.000 0.210 109 L C 2.135 179.057 176.870 0.086 0.000 1.076 109 L CA 1.401 56.280 54.840 0.065 0.000 0.749 109 L CB -0.522 41.566 42.059 0.049 0.000 0.893 109 L HN 0.143 nan 8.230 nan 0.000 0.432 110 D N -0.482 119.965 120.400 0.078 0.000 2.178 110 D HA -0.116 4.524 4.640 0.000 0.000 0.202 110 D C 2.317 178.712 176.300 0.158 0.000 0.974 110 D CA 1.019 55.075 54.000 0.093 0.000 0.841 110 D CB 0.058 40.890 40.800 0.054 0.000 0.953 110 D HN 0.135 nan 8.370 nan 0.000 0.478 111 V N 1.150 121.160 119.914 0.161 0.000 2.591 111 V HA -0.121 3.999 4.120 0.000 0.000 0.249 111 V C 2.465 178.693 176.094 0.224 0.000 1.053 111 V CA 1.400 63.833 62.300 0.222 0.000 1.068 111 V CB -0.471 31.460 31.823 0.180 0.000 0.689 111 V HN 0.138 nan 8.190 nan 0.000 0.462 112 A N 0.216 123.139 122.820 0.171 0.000 1.877 112 A HA -0.242 4.078 4.320 0.000 0.000 0.216 112 A C 1.979 179.678 177.584 0.192 0.000 1.186 112 A CA 2.104 54.240 52.037 0.165 0.000 0.620 112 A CB -0.633 18.442 19.000 0.126 0.000 0.822 112 A HN 0.514 nan 8.150 nan 0.000 0.443 113 D N -0.955 119.560 120.400 0.193 0.000 2.084 113 D HA -0.133 4.507 4.640 0.000 0.000 0.194 113 D C 1.621 178.114 176.300 0.321 0.000 0.990 113 D CA 1.115 55.242 54.000 0.211 0.000 0.826 113 D CB -0.540 40.359 40.800 0.166 0.000 0.971 113 D HN 0.343 nan 8.370 nan 0.000 0.453 114 F N 1.766 121.799 119.950 0.138 0.000 2.120 114 F HA -0.181 4.346 4.527 0.000 0.000 0.300 114 F C 2.183 178.117 175.800 0.224 0.000 1.095 114 F CA 1.094 59.190 58.000 0.160 0.000 1.249 114 F CB -0.810 38.274 39.000 0.139 0.000 0.995 114 F HN -0.064 nan 8.300 nan 0.000 0.480 115 A N -0.578 122.383 122.820 0.235 0.000 1.877 115 A HA -0.186 4.134 4.320 0.000 0.000 0.216 115 A C 2.257 180.056 177.584 0.358 0.000 1.186 115 A CA 2.384 54.527 52.037 0.177 0.000 0.620 115 A CB -1.391 17.665 19.000 0.093 0.000 0.822 115 A HN 0.410 nan 8.150 nan 0.000 0.443 116 T N -0.134 114.594 114.554 0.291 0.000 2.622 116 T HA -0.166 4.184 4.350 0.000 0.000 0.266 116 T C 2.039 176.928 174.700 0.316 0.000 1.047 116 T CA 2.082 64.353 62.100 0.285 0.000 1.159 116 T CB -0.870 68.122 68.868 0.207 0.000 0.863 116 T HN 0.533 nan 8.240 nan 0.000 0.422 117 T N 2.360 117.099 114.554 0.309 0.000 2.592 117 T HA -0.135 4.215 4.350 0.000 0.000 0.267 117 T C 1.955 176.863 174.700 0.347 0.000 1.060 117 T CA 1.495 63.791 62.100 0.327 0.000 1.167 117 T CB -0.618 68.495 68.868 0.408 0.000 0.863 117 T HN 0.312 nan 8.240 nan 0.000 0.431 118 I N -0.339 120.454 120.570 0.373 0.000 2.208 118 I HA -0.197 3.973 4.170 0.000 0.000 0.245 118 I C 2.456 178.661 176.117 0.145 0.000 1.097 118 I CA 1.386 62.880 61.300 0.323 0.000 1.363 118 I CB -0.424 37.699 38.000 0.204 0.000 1.051 118 I HN 0.512 nan 8.210 nan 0.000 0.413 119 W N 2.182 123.489 121.300 0.011 0.000 2.363 119 W HA -0.206 4.454 4.660 0.000 0.000 0.296 119 W C 2.362 178.810 176.519 -0.119 0.000 1.212 119 W CA 1.440 58.680 57.345 -0.174 0.000 1.260 119 W CB -0.129 29.199 29.460 -0.220 0.000 1.131 119 W HN 0.282 nan 8.180 nan 0.000 0.530 120 Q N -0.168 119.642 119.800 0.017 0.000 2.119 120 Q HA -0.272 4.068 4.340 0.000 0.000 0.201 120 Q C 2.090 177.972 176.000 -0.196 0.000 0.972 120 Q CA 1.570 57.335 55.803 -0.064 0.000 0.847 120 Q CB -0.422 28.347 28.738 0.052 0.000 0.903 120 Q HN 0.185 nan 8.270 nan 0.000 0.433 121 Q N 0.965 120.629 119.800 -0.228 0.000 2.020 121 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 121 Q C 1.952 177.690 176.000 -0.438 0.000 0.982 121 Q CA 1.630 57.179 55.803 -0.423 0.000 0.838 121 Q CB -0.125 28.077 28.738 -0.894 0.000 0.899 121 Q HN 0.325 nan 8.270 nan 0.000 0.423 122 M N -0.060 119.268 119.600 -0.453 0.000 2.106 122 M HA -0.226 4.254 4.480 0.000 0.000 0.259 122 M C 1.984 177.999 176.300 -0.475 0.000 1.068 122 M CA 1.938 56.956 55.300 -0.470 0.000 1.100 122 M CB -0.415 31.831 32.600 -0.591 0.000 1.351 122 M HN 0.312 nan 8.290 nan 0.000 0.404 123 E N 0.326 120.197 120.200 -0.549 0.000 2.072 123 E HA -0.230 4.120 4.350 0.000 0.000 0.191 123 E C 1.759 178.204 176.600 -0.257 0.000 0.985 123 E CA 1.573 57.725 56.400 -0.413 0.000 0.801 123 E CB -0.242 29.235 29.700 -0.372 0.000 0.750 123 E HN 0.667 nan 8.360 nan 0.000 0.452 124 E N 0.906 120.966 120.200 -0.233 0.000 2.409 124 E HA -0.134 4.216 4.350 0.000 0.000 0.198 124 E C 1.633 178.131 176.600 -0.171 0.000 1.024 124 E CA 0.659 56.957 56.400 -0.170 0.000 0.861 124 E CB -0.051 29.560 29.700 -0.148 0.000 0.788 124 E HN 0.257 nan 8.360 nan 0.000 0.521 125 L N 0.046 121.142 121.223 -0.211 0.000 2.693 125 L HA 0.341 4.681 4.340 0.000 0.000 0.235 125 L C 1.218 177.991 176.870 -0.161 0.000 1.127 125 L CA 0.151 54.883 54.840 -0.180 0.000 0.914 125 L CB 0.305 42.240 42.059 -0.207 0.000 1.193 125 L HN 0.398 nan 8.230 nan 0.000 0.502 126 G N 0.813 109.507 108.800 -0.177 0.000 2.179 126 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 126 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 126 G C 0.662 175.463 174.900 -0.166 0.000 1.010 126 G CA 0.650 45.657 45.100 -0.155 0.000 0.736 126 G HN 0.398 nan 8.290 nan 0.000 0.513 127 M N 0.030 119.502 119.600 -0.214 0.000 2.371 127 M HA 0.395 4.875 4.480 0.000 0.000 0.246 127 M C 1.571 177.714 176.300 -0.260 0.000 1.103 127 M CA 0.577 55.756 55.300 -0.200 0.000 1.010 127 M CB 0.578 33.064 32.600 -0.189 0.000 1.457 127 M HN 0.469 nan 8.290 nan 0.000 0.486 128 A N 1.895 124.487 122.820 -0.379 0.000 2.462 128 A HA 0.382 4.703 4.320 0.000 0.000 0.243 128 A C -2.219 175.204 177.584 -0.269 0.000 1.076 128 A CA -1.002 50.704 52.037 -0.551 0.000 0.773 128 A CB -0.652 17.822 19.000 -0.876 0.000 1.010 128 A HN 0.096 nan 8.150 nan 0.000 0.493 129 P HA 0.161 nan 4.420 nan 0.000 0.265 129 P C 0.902 178.234 177.300 0.054 0.000 1.193 129 P CA 0.679 63.790 63.100 0.019 0.000 0.765 129 P CB 0.839 32.622 31.700 0.138 0.000 0.823 130 A N 3.913 126.752 122.820 0.033 0.000 1.873 130 A HA -0.153 4.167 4.320 0.000 0.000 0.218 130 A C 0.957 178.583 177.584 0.069 0.000 1.193 130 A CA 1.304 53.362 52.037 0.035 0.000 0.629 130 A CB -1.046 17.966 19.000 0.021 0.000 0.826 130 A HN 0.516 nan 8.150 nan 0.000 0.447 131 L N 0.946 122.214 121.223 0.076 0.000 2.319 131 L HA 0.231 4.571 4.340 0.000 0.000 0.280 131 L C -0.310 176.630 176.870 0.116 0.000 1.099 131 L CA -0.149 54.738 54.840 0.078 0.000 0.828 131 L CB 0.990 43.085 42.059 0.060 0.000 1.150 131 L HN 0.387 nan 8.230 nan 0.000 0.442 132 Q N 5.521 125.375 119.800 0.088 0.000 2.261 132 Q HA 0.391 4.731 4.340 0.000 0.000 0.252 132 Q C -2.091 173.864 176.000 -0.075 0.000 0.915 132 Q CA -1.975 53.842 55.803 0.023 0.000 0.915 132 Q CB 0.124 28.841 28.738 -0.035 0.000 1.204 132 Q HN 0.458 nan 8.270 nan 0.000 0.421 133 P HA 0.052 nan 4.420 nan 0.000 0.268 133 P C -0.727 176.540 177.300 -0.055 0.000 1.204 133 P CA 0.226 63.269 63.100 -0.096 0.000 0.768 133 P CB 0.488 32.071 31.700 -0.195 0.000 0.842 134 T N -0.304 114.358 114.554 0.180 0.000 2.841 134 T HA 0.413 4.763 4.350 0.000 0.000 0.283 134 T C -0.313 174.578 174.700 0.318 0.000 1.000 134 T CA -1.036 61.198 62.100 0.224 0.000 0.977 134 T CB 1.398 70.320 68.868 0.091 0.000 0.979 134 T HN 0.148 nan 8.240 nan 0.000 0.446 135 Q N 1.292 121.237 119.800 0.240 0.000 2.395 135 Q HA 0.517 4.857 4.340 0.000 0.000 0.271 135 Q C 0.635 176.582 176.000 -0.088 0.000 1.026 135 Q CA 0.766 56.485 55.803 -0.140 0.000 0.900 135 Q CB 0.226 28.829 28.738 -0.224 0.000 1.266 135 Q HN 1.022 nan 8.270 nan 0.000 0.430 136 G N 0.971 109.680 108.800 -0.152 0.000 2.532 136 G HA2 0.571 4.531 3.960 0.000 0.000 0.291 136 G HA3 0.571 4.531 3.960 0.000 0.000 0.291 136 G C -1.114 173.730 174.900 -0.093 0.000 1.349 136 G CA -0.355 44.687 45.100 -0.096 0.000 1.038 136 G HN 0.820 nan 8.290 nan 0.000 0.518 137 A N 0.642 123.416 122.820 -0.076 0.000 2.457 137 A HA 0.481 4.801 4.320 0.000 0.000 0.298 137 A C 0.622 178.149 177.584 -0.096 0.000 1.288 137 A CA -0.230 51.762 52.037 -0.074 0.000 0.956 137 A CB -0.401 18.562 19.000 -0.062 0.000 1.135 137 A HN 0.408 nan 8.150 nan 0.000 0.535 138 M N 2.732 122.275 119.600 -0.096 0.000 2.238 138 M HA 0.203 4.683 4.480 0.000 0.000 0.347 138 M C -1.881 174.323 176.300 -0.161 0.000 1.173 138 M CA -2.174 53.064 55.300 -0.103 0.000 1.147 138 M CB -0.582 31.984 32.600 -0.057 0.000 1.547 138 M HN 0.347 nan 8.290 nan 0.000 0.455 139 P HA 0.079 nan 4.420 nan 0.000 0.269 139 P C -0.899 176.037 177.300 -0.607 0.000 1.211 139 P CA -0.069 62.727 63.100 -0.506 0.000 0.781 139 P CB 0.433 31.653 31.700 -0.800 0.000 0.877 140 A N 2.346 124.854 122.820 -0.520 0.000 2.527 140 A HA 0.331 4.651 4.320 0.000 0.000 0.313 140 A C -0.688 176.670 177.584 -0.376 0.000 1.410 140 A CA -0.217 51.619 52.037 -0.334 0.000 1.060 140 A CB -1.072 17.818 19.000 -0.182 0.000 1.137 140 A HN 0.366 nan 8.150 nan 0.000 0.542 141 F N 2.612 122.535 119.950 -0.045 0.000 2.441 141 F HA 0.393 4.920 4.527 0.000 0.000 0.337 141 F C 1.399 177.175 175.800 -0.040 0.000 1.182 141 F CA -0.155 57.812 58.000 -0.055 0.000 1.279 141 F CB 0.208 39.168 39.000 -0.066 0.000 1.614 141 F HN 0.668 nan 8.300 nan 0.000 0.574 142 A N 0.851 123.724 122.820 0.087 0.000 1.828 142 A HA -0.075 4.245 4.320 0.000 0.000 0.215 142 A C 1.574 179.195 177.584 0.061 0.000 1.203 142 A CA 1.483 53.553 52.037 0.055 0.000 0.614 142 A CB -0.809 18.206 19.000 0.026 0.000 0.844 142 A HN 0.480 nan 8.150 nan 0.000 0.445 143 S N -1.809 113.932 115.700 0.068 0.000 2.652 143 S HA 0.596 5.066 4.470 0.000 0.000 0.270 143 S C 1.186 175.815 174.600 0.047 0.000 1.243 143 S CA -0.057 58.180 58.200 0.062 0.000 0.999 143 S CB 1.378 64.628 63.200 0.083 0.000 0.973 143 S HN 1.131 nan 8.310 nan 0.000 0.544 144 A N 1.152 123.989 122.820 0.029 0.000 1.903 144 A HA -0.108 4.212 4.320 0.000 0.000 0.219 144 A C 1.807 179.367 177.584 -0.040 0.000 1.191 144 A CA 1.983 54.009 52.037 -0.017 0.000 0.638 144 A CB -1.275 17.709 19.000 -0.026 0.000 0.823 144 A HN 0.976 nan 8.150 nan 0.000 0.451 145 F N 0.691 120.585 119.950 -0.093 0.000 2.216 145 F HA -0.159 4.368 4.527 0.000 0.000 0.300 145 F C 2.456 178.227 175.800 -0.049 0.000 1.085 145 F CA 1.989 59.930 58.000 -0.099 0.000 1.326 145 F CB -0.319 38.638 39.000 -0.071 0.000 1.027 145 F HN 0.352 nan 8.300 nan 0.000 0.497 146 Q N -0.191 119.551 119.800 -0.096 0.000 2.079 146 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 146 Q C 2.369 178.303 176.000 -0.111 0.000 0.974 146 Q CA 1.435 57.190 55.803 -0.079 0.000 0.840 146 Q CB -0.278 28.527 28.738 0.112 0.000 0.898 146 Q HN 0.428 nan 8.270 nan 0.000 0.430 147 R N 0.481 120.906 120.500 -0.125 0.000 2.081 147 R HA -0.089 4.251 4.340 0.000 0.000 0.235 147 R C 2.329 178.438 176.300 -0.319 0.000 1.131 147 R CA 1.250 57.202 56.100 -0.245 0.000 0.960 147 R CB -0.032 30.182 30.300 -0.143 0.000 0.856 147 R HN 0.179 nan 8.270 nan 0.000 0.436 148 R N -0.097 120.215 120.500 -0.314 0.000 2.062 148 R HA 0.011 4.351 4.340 0.000 0.000 0.229 148 R C 2.291 178.388 176.300 -0.338 0.000 1.128 148 R CA 1.285 57.214 56.100 -0.285 0.000 0.960 148 R CB -0.304 29.788 30.300 -0.345 0.000 0.855 148 R HN 0.154 nan 8.270 nan 0.000 0.432 149 A N 0.878 123.357 122.820 -0.570 0.000 2.015 149 A HA -0.020 4.300 4.320 0.000 0.000 0.219 149 A C 2.315 179.718 177.584 -0.302 0.000 1.163 149 A CA 1.510 53.252 52.037 -0.492 0.000 0.646 149 A CB -0.900 17.623 19.000 -0.793 0.000 0.806 149 A HN 0.462 nan 8.150 nan 0.000 0.448 150 G N -0.292 108.321 108.800 -0.312 0.000 2.402 150 G HA2 0.040 4.000 3.960 0.000 0.000 0.216 150 G HA3 0.040 4.000 3.960 0.000 0.000 0.216 150 G C 1.535 176.208 174.900 -0.379 0.000 1.162 150 G CA 1.158 46.063 45.100 -0.326 0.000 0.777 150 G HN 0.649 nan 8.290 nan 0.000 0.539 151 G N 0.441 109.021 108.800 -0.367 0.000 2.440 151 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 151 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 151 G C 1.776 176.580 174.900 -0.160 0.000 1.154 151 G CA 1.280 46.233 45.100 -0.245 0.000 0.767 151 G HN 0.326 nan 8.290 nan 0.000 0.552 152 V N 0.808 120.635 119.914 -0.145 0.000 2.358 152 V HA -0.100 4.020 4.120 0.000 0.000 0.246 152 V C 2.897 178.934 176.094 -0.094 0.000 1.047 152 V CA 1.471 63.715 62.300 -0.094 0.000 1.035 152 V CB -0.376 31.403 31.823 -0.073 0.000 0.658 152 V HN 0.339 nan 8.190 nan 0.000 0.452 153 L N -0.684 120.453 121.223 -0.143 0.000 2.023 153 L HA -0.103 4.237 4.340 0.000 0.000 0.205 153 L C 2.507 179.218 176.870 -0.265 0.000 1.073 153 L CA 1.059 55.776 54.840 -0.204 0.000 0.745 153 L CB -0.830 41.065 42.059 -0.274 0.000 0.900 153 L HN 0.142 nan 8.230 nan 0.000 0.435 154 V N 0.569 120.356 119.914 -0.211 0.000 2.282 154 V HA -0.366 3.754 4.120 0.000 0.000 0.249 154 V C 2.806 178.906 176.094 0.010 0.000 1.057 154 V CA 2.061 64.325 62.300 -0.060 0.000 1.032 154 V CB -1.062 30.749 31.823 -0.020 0.000 0.645 154 V HN 0.519 nan 8.190 nan 0.000 0.447 155 A N -0.519 122.278 122.820 -0.038 0.000 1.972 155 A HA -0.195 4.125 4.320 0.000 0.000 0.219 155 A C 2.417 180.009 177.584 0.014 0.000 1.169 155 A CA 2.207 54.227 52.037 -0.029 0.000 0.635 155 A CB -0.549 18.427 19.000 -0.040 0.000 0.810 155 A HN 0.550 nan 8.150 nan 0.000 0.446 156 S N -1.265 114.471 115.700 0.060 0.000 2.436 156 S HA -0.061 4.409 4.470 0.000 0.000 0.228 156 S C 1.679 176.456 174.600 0.295 0.000 1.014 156 S CA 0.756 59.041 58.200 0.142 0.000 0.950 156 S CB -0.485 62.801 63.200 0.143 0.000 0.784 156 S HN 0.779 nan 8.310 nan 0.000 0.504 157 H N 0.405 119.576 119.070 0.168 0.000 2.307 157 H HA 0.020 4.576 4.556 0.000 0.000 0.303 157 H C 2.271 177.629 175.328 0.049 0.000 1.073 157 H CA 1.198 57.474 56.048 0.380 0.000 1.338 157 H CB -0.199 29.909 29.762 0.576 0.000 1.389 157 H HN 0.178 nan 8.280 nan 0.000 0.503 158 L N 1.446 122.533 121.223 -0.227 0.000 2.013 158 L HA -0.241 4.099 4.340 0.000 0.000 0.212 158 L C 2.400 179.206 176.870 -0.106 0.000 1.073 158 L CA 1.664 56.135 54.840 -0.615 0.000 0.753 158 L CB -0.571 41.194 42.059 -0.490 0.000 0.890 158 L HN 0.140 nan 8.230 nan 0.000 0.432 159 Q N -0.730 119.065 119.800 -0.009 0.000 2.084 159 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 159 Q C 2.420 178.459 176.000 0.064 0.000 0.978 159 Q CA 2.111 57.933 55.803 0.032 0.000 0.844 159 Q CB -0.231 28.526 28.738 0.032 0.000 0.898 159 Q HN 0.795 nan 8.270 nan 0.000 0.426 160 S N -1.003 114.764 115.700 0.113 0.000 2.406 160 S HA -0.113 4.357 4.470 0.000 0.000 0.228 160 S C 1.777 176.425 174.600 0.080 0.000 1.020 160 S CA 0.641 58.897 58.200 0.094 0.000 0.965 160 S CB -0.599 62.681 63.200 0.134 0.000 0.798 160 S HN 0.452 nan 8.310 nan 0.000 0.488 161 F N 2.736 122.647 119.950 -0.065 0.000 2.102 161 F HA 0.128 4.655 4.527 0.000 0.000 0.298 161 F C 1.794 177.593 175.800 -0.003 0.000 1.105 161 F CA 1.215 59.182 58.000 -0.055 0.000 1.239 161 F CB -0.411 38.563 39.000 -0.042 0.000 0.991 161 F HN 0.145 nan 8.300 nan 0.000 0.474 162 L N 0.423 121.655 121.223 0.014 0.000 2.395 162 L HA -0.090 4.250 4.340 0.000 0.000 0.218 162 L C 2.438 179.294 176.870 -0.023 0.000 1.130 162 L CA 1.153 55.967 54.840 -0.044 0.000 0.826 162 L CB -0.878 41.217 42.059 0.059 0.000 0.941 162 L HN 0.343 nan 8.230 nan 0.000 0.451 163 E N 0.570 120.758 120.200 -0.019 0.000 2.112 163 E HA -0.125 4.225 4.350 0.000 0.000 0.190 163 E C 1.949 178.550 176.600 0.002 0.000 0.979 163 E CA 1.295 57.690 56.400 -0.009 0.000 0.814 163 E CB -0.006 29.690 29.700 -0.006 0.000 0.762 163 E HN 0.313 nan 8.360 nan 0.000 0.460 164 V N 1.299 121.180 119.914 -0.054 0.000 2.346 164 V HA -0.171 3.949 4.120 0.000 0.000 0.244 164 V C 2.529 178.566 176.094 -0.095 0.000 1.037 164 V CA 1.607 63.862 62.300 -0.074 0.000 1.029 164 V CB -0.514 31.243 31.823 -0.110 0.000 0.663 164 V HN 0.235 nan 8.190 nan 0.000 0.454 165 S N -0.786 114.792 115.700 -0.204 0.000 2.374 165 S HA -0.291 4.179 4.470 0.000 0.000 0.227 165 S C 1.895 176.480 174.600 -0.026 0.000 1.037 165 S CA 2.234 60.321 58.200 -0.189 0.000 1.024 165 S CB -0.535 62.478 63.200 -0.312 0.000 0.861 165 S HN 0.667 nan 8.310 nan 0.000 0.456 166 Y N 2.321 122.566 120.300 -0.091 0.000 2.224 166 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 166 Y C 2.386 178.263 175.900 -0.038 0.000 1.146 166 Y CA 1.418 59.487 58.100 -0.052 0.000 1.182 166 Y CB -0.098 38.332 38.460 -0.049 0.000 0.983 166 Y HN 0.108 nan 8.280 nan 0.000 0.524 167 R N -0.580 119.973 120.500 0.088 0.000 2.070 167 R HA -0.162 4.178 4.340 0.000 0.000 0.233 167 R C 2.411 178.695 176.300 -0.026 0.000 1.137 167 R CA 1.944 58.060 56.100 0.026 0.000 0.945 167 R CB -1.123 29.191 30.300 0.024 0.000 0.845 167 R HN 0.449 nan 8.270 nan 0.000 0.430 168 V N 0.207 120.100 119.914 -0.034 0.000 2.343 168 V HA -0.196 3.924 4.120 0.000 0.000 0.247 168 V C 2.057 178.144 176.094 -0.012 0.000 1.051 168 V CA 1.682 63.974 62.300 -0.014 0.000 1.036 168 V CB -0.594 31.215 31.823 -0.024 0.000 0.654 168 V HN 0.235 nan 8.190 nan 0.000 0.451 169 L N -0.312 120.862 121.223 -0.081 0.000 2.056 169 L HA -0.088 4.252 4.340 0.000 0.000 0.207 169 L C 3.084 179.838 176.870 -0.193 0.000 1.078 169 L CA 2.173 56.935 54.840 -0.129 0.000 0.749 169 L CB -0.681 41.278 42.059 -0.167 0.000 0.901 169 L HN 0.317 nan 8.230 nan 0.000 0.433 170 R N -0.738 119.584 120.500 -0.297 0.000 2.120 170 R HA -0.234 4.106 4.340 0.000 0.000 0.234 170 R C 2.338 178.577 176.300 -0.101 0.000 1.123 170 R CA 1.613 57.535 56.100 -0.295 0.000 0.975 170 R CB -0.228 29.854 30.300 -0.364 0.000 0.866 170 R HN 0.378 nan 8.270 nan 0.000 0.446 171 H N 0.609 119.604 119.070 -0.124 0.000 2.293 171 H HA -0.069 4.487 4.556 0.000 0.000 0.300 171 H C 1.971 177.262 175.328 -0.062 0.000 1.082 171 H CA 2.095 58.099 56.048 -0.073 0.000 1.308 171 H CB -0.313 29.417 29.762 -0.053 0.000 1.375 171 H HN 0.085 nan 8.280 nan 0.000 0.495 172 L N 0.082 121.234 121.223 -0.119 0.000 1.943 172 L HA -0.090 4.250 4.340 0.000 0.000 0.215 172 L C 1.534 178.313 176.870 -0.152 0.000 1.074 172 L CA 0.901 55.652 54.840 -0.149 0.000 0.759 172 L CB -1.008 41.023 42.059 -0.046 0.000 0.888 172 L HN 0.309 nan 8.230 nan 0.000 0.433 173 A N 1.369 124.116 122.820 -0.122 0.000 2.535 173 A HA 0.064 4.384 4.320 0.000 0.000 0.290 173 A C -0.030 177.484 177.584 -0.116 0.000 1.270 173 A CA 0.042 52.011 52.037 -0.112 0.000 0.937 173 A CB -0.361 18.561 19.000 -0.130 0.000 1.096 173 A HN 0.303 nan 8.150 nan 0.000 0.534 174 Q N 2.917 122.654 119.800 -0.106 0.000 2.456 174 Q HA 0.297 4.637 4.340 0.000 0.000 0.234 174 Q C -2.122 173.842 176.000 -0.061 0.000 1.061 174 Q CA -1.353 54.395 55.803 -0.090 0.000 0.896 174 Q CB 0.636 29.313 28.738 -0.102 0.000 1.233 174 Q HN 0.555 nan 8.270 nan 0.000 0.506 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 175 P CB 0.000 31.681 31.700 -0.032 0.000 0.726