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 3exz_1_A DATA FIRST_RESID 15 DATA SEQUENCE GLFLEDLAVG DRFDSARHRV EAAAIKAFAG EFDPQPFHLD EEAARHSLFG DATA SEQUENCE GLAASGWHTA AITXRLLVTS GLPLAQGIIG AGTELSWPNP TRPGDELHVE DATA SEQUENCE TTVLAITPSK SRPDRAIVTC QSDTLNQRGE VVQRSTAKVV VFRRPL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.740 174.900 -0.266 0.000 0.946 15 G CA 0.000 44.982 45.100 -0.196 0.000 0.502 16 L N 1.210 122.271 121.223 -0.270 0.000 2.350 16 L HA 0.759 5.099 4.340 -0.000 0.000 0.275 16 L C 0.018 176.679 176.870 -0.348 0.000 1.099 16 L CA -0.493 54.238 54.840 -0.181 0.000 0.808 16 L CB 0.513 42.514 42.059 -0.098 0.000 1.149 16 L HN 0.376 nan 8.230 nan 0.000 0.442 17 F N 0.761 120.725 119.950 0.023 0.000 2.631 17 F HA 0.364 4.891 4.527 -0.000 0.000 0.350 17 F C 1.266 177.086 175.800 0.034 0.000 1.080 17 F CA -0.774 57.247 58.000 0.035 0.000 1.026 17 F CB 0.732 39.758 39.000 0.044 0.000 1.347 17 F HN 0.230 nan 8.300 nan 0.000 0.501 18 L N 0.346 121.727 121.223 0.263 0.000 2.051 18 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 18 L C 1.833 178.773 176.870 0.116 0.000 1.076 18 L CA 1.905 56.828 54.840 0.138 0.000 0.758 18 L CB -0.199 41.922 42.059 0.103 0.000 0.890 18 L HN 0.701 nan 8.230 nan 0.000 0.433 19 E N -0.129 120.149 120.200 0.130 0.000 2.204 19 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 19 E C 1.582 178.242 176.600 0.100 0.000 0.990 19 E CA 1.293 57.749 56.400 0.093 0.000 0.821 19 E CB -0.133 29.611 29.700 0.073 0.000 0.750 19 E HN 0.553 nan 8.360 nan 0.000 0.477 20 D N -0.144 120.336 120.400 0.133 0.000 2.355 20 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 20 D C 0.224 176.601 176.300 0.129 0.000 1.004 20 D CA 0.340 54.416 54.000 0.128 0.000 0.880 20 D CB 0.334 41.223 40.800 0.149 0.000 0.911 20 D HN 0.198 nan 8.370 nan 0.000 0.528 21 L N 0.675 121.969 121.223 0.118 0.000 2.343 21 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 21 L C 0.042 176.967 176.870 0.090 0.000 1.056 21 L CA -0.650 54.266 54.840 0.127 0.000 0.804 21 L CB 1.705 43.827 42.059 0.105 0.000 1.203 21 L HN -0.181 nan 8.230 nan 0.000 0.440 22 A N 2.029 124.902 122.820 0.089 0.000 2.520 22 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 22 A C -0.772 176.838 177.584 0.045 0.000 1.051 22 A CA -0.562 51.506 52.037 0.052 0.000 0.690 22 A CB 1.497 20.518 19.000 0.034 0.000 1.281 22 A HN 0.321 nan 8.150 nan 0.000 0.402 23 V N 1.815 121.747 119.914 0.030 0.000 2.625 23 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 23 V C 1.633 177.733 176.094 0.009 0.000 1.055 23 V CA 2.340 64.653 62.300 0.021 0.000 1.209 23 V CB 0.219 32.049 31.823 0.011 0.000 0.877 23 V HN 2.312 nan 8.190 nan 0.000 0.489 24 G N 3.648 112.452 108.800 0.006 0.000 2.213 24 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 24 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 24 G C -0.053 174.822 174.900 -0.043 0.000 0.992 24 G CA -0.036 45.055 45.100 -0.015 0.000 0.632 24 G HN 0.669 nan 8.290 nan 0.000 0.511 25 D N 1.229 121.608 120.400 -0.036 0.000 2.458 25 D HA 0.412 5.052 4.640 -0.000 0.000 0.243 25 D C 0.930 177.089 176.300 -0.235 0.000 1.146 25 D CA 0.475 54.386 54.000 -0.148 0.000 0.877 25 D CB 0.511 41.274 40.800 -0.062 0.000 1.176 25 D HN 0.428 nan 8.370 nan 0.000 0.461 26 R N 1.842 122.086 120.500 -0.426 0.000 2.514 26 R HA 0.541 4.881 4.340 -0.000 0.000 0.301 26 R C -0.698 175.205 176.300 -0.662 0.000 0.962 26 R CA -0.678 55.217 56.100 -0.341 0.000 0.882 26 R CB 1.242 31.436 30.300 -0.176 0.000 1.143 26 R HN 0.253 nan 8.270 nan 0.000 0.452 27 F N 0.265 120.219 119.950 0.006 0.000 2.563 27 F HA 0.381 4.908 4.527 0.000 0.000 0.316 27 F C 0.062 175.875 175.800 0.023 0.000 1.076 27 F CA -0.725 57.281 58.000 0.010 0.000 0.921 27 F CB 2.198 41.199 39.000 0.001 0.000 1.209 27 F HN 0.248 nan 8.300 nan 0.000 0.462 28 D N 0.759 121.281 120.400 0.203 0.000 2.646 28 D HA 0.340 4.980 4.640 -0.000 0.000 0.245 28 D C -0.913 175.477 176.300 0.150 0.000 1.099 28 D CA -0.072 54.025 54.000 0.162 0.000 0.849 28 D CB 2.508 43.381 40.800 0.122 0.000 1.448 28 D HN 0.584 nan 8.370 nan 0.000 0.489 29 S N 0.886 116.676 115.700 0.151 0.000 2.707 29 S HA 0.773 5.243 4.470 -0.000 0.000 0.276 29 S C 0.278 174.948 174.600 0.117 0.000 1.179 29 S CA -0.667 57.601 58.200 0.114 0.000 0.992 29 S CB 1.776 65.029 63.200 0.089 0.000 1.030 29 S HN 0.479 nan 8.310 nan 0.000 0.554 30 A N 0.929 123.801 122.820 0.087 0.000 2.267 30 A HA 0.661 4.981 4.320 -0.000 0.000 0.271 30 A C 0.375 178.025 177.584 0.110 0.000 1.131 30 A CA -0.539 51.542 52.037 0.075 0.000 0.818 30 A CB -0.035 19.000 19.000 0.058 0.000 1.118 30 A HN 0.866 nan 8.150 nan 0.000 0.501 31 R N -1.420 119.137 120.500 0.094 0.000 2.573 31 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 31 R C -0.937 175.454 176.300 0.151 0.000 1.009 31 R CA -0.216 55.957 56.100 0.120 0.000 1.059 31 R CB 1.117 31.455 30.300 0.063 0.000 1.112 31 R HN 0.886 nan 8.270 nan 0.000 0.517 32 H N 0.315 119.406 119.070 0.035 0.000 2.856 32 H HA 0.357 4.913 4.556 -0.000 0.000 0.355 32 H C -1.316 174.016 175.328 0.007 0.000 1.079 32 H CA -0.716 55.342 56.048 0.016 0.000 1.240 32 H CB 1.060 30.824 29.762 0.003 0.000 1.701 32 H HN 0.320 nan 8.280 nan 0.000 0.527 33 R N 4.497 124.720 120.500 -0.462 0.000 2.265 33 R HA 0.417 4.757 4.340 -0.000 0.000 0.319 33 R C -1.101 174.986 176.300 -0.356 0.000 1.006 33 R CA -0.751 55.174 56.100 -0.292 0.000 0.880 33 R CB 0.796 30.986 30.300 -0.184 0.000 1.077 33 R HN 0.419 nan 8.270 nan 0.000 0.454 34 V N 5.316 125.155 119.914 -0.126 0.000 2.406 34 V HA 0.193 4.312 4.120 -0.000 0.000 0.272 34 V C 0.083 176.166 176.094 -0.018 0.000 1.043 34 V CA -0.250 62.024 62.300 -0.043 0.000 0.915 34 V CB 1.186 32.993 31.823 -0.026 0.000 0.988 34 V HN 0.733 nan 8.190 nan 0.000 0.466 35 E N 2.828 123.037 120.200 0.016 0.000 2.221 35 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 35 E C 1.023 177.660 176.600 0.062 0.000 0.933 35 E CA -0.313 56.104 56.400 0.027 0.000 0.809 35 E CB 2.218 31.927 29.700 0.016 0.000 1.190 35 E HN 0.553 nan 8.360 nan 0.000 0.406 36 A N 2.191 125.040 122.820 0.048 0.000 1.903 36 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 36 A C 2.053 179.676 177.584 0.066 0.000 1.191 36 A CA 2.742 54.812 52.037 0.056 0.000 0.638 36 A CB -0.768 18.255 19.000 0.039 0.000 0.823 36 A HN 0.666 nan 8.150 nan 0.000 0.451 37 A N -0.677 122.177 122.820 0.056 0.000 1.972 37 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 37 A C 2.438 180.067 177.584 0.075 0.000 1.169 37 A CA 2.028 54.097 52.037 0.053 0.000 0.635 37 A CB -0.835 18.188 19.000 0.039 0.000 0.810 37 A HN 1.126 nan 8.150 nan 0.000 0.446 38 A N -0.236 122.651 122.820 0.110 0.000 1.968 38 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 38 A C 2.065 179.767 177.584 0.197 0.000 1.169 38 A CA 1.189 53.326 52.037 0.166 0.000 0.638 38 A CB -0.475 18.662 19.000 0.228 0.000 0.812 38 A HN 0.479 nan 8.150 nan 0.000 0.446 39 I N -0.323 120.380 120.570 0.222 0.000 2.179 39 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 39 I C 2.409 178.596 176.117 0.117 0.000 1.088 39 I CA 1.600 63.034 61.300 0.224 0.000 1.357 39 I CB -0.260 37.845 38.000 0.174 0.000 1.051 39 I HN 0.293 nan 8.210 nan 0.000 0.409 40 K N 0.889 121.340 120.400 0.086 0.000 2.097 40 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 40 K C 2.273 178.885 176.600 0.021 0.000 1.050 40 K CA 1.361 57.678 56.287 0.050 0.000 0.938 40 K CB -0.259 32.261 32.500 0.033 0.000 0.718 40 K HN 0.286 nan 8.250 nan 0.000 0.442 41 A N 1.340 124.174 122.820 0.024 0.000 1.858 41 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 41 A C 2.045 179.611 177.584 -0.030 0.000 1.190 41 A CA 1.314 53.347 52.037 -0.007 0.000 0.617 41 A CB -0.786 18.227 19.000 0.023 0.000 0.827 41 A HN 0.341 nan 8.150 nan 0.000 0.443 42 F N 0.711 120.549 119.950 -0.187 0.000 2.102 42 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 42 F C 2.571 178.309 175.800 -0.103 0.000 1.105 42 F CA 1.336 59.212 58.000 -0.207 0.000 1.239 42 F CB -0.297 38.303 39.000 -0.667 0.000 0.991 42 F HN 0.260 nan 8.300 nan 0.000 0.474 43 A N 0.380 123.296 122.820 0.160 0.000 1.883 43 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 43 A C 2.471 180.033 177.584 -0.037 0.000 1.186 43 A CA 1.729 53.837 52.037 0.118 0.000 0.624 43 A CB -1.878 17.204 19.000 0.137 0.000 0.822 43 A HN 0.506 nan 8.150 nan 0.000 0.444 44 G N -0.836 107.918 108.800 -0.076 0.000 2.475 44 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 44 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 44 G C 1.483 176.239 174.900 -0.239 0.000 1.125 44 G CA 1.298 46.321 45.100 -0.129 0.000 0.755 44 G HN 0.694 nan 8.290 nan 0.000 0.565 45 E N -1.153 118.809 120.200 -0.397 0.000 2.166 45 E HA 0.141 4.491 4.350 -0.000 0.000 0.192 45 E C 1.439 177.504 176.600 -0.891 0.000 0.967 45 E CA 0.165 56.132 56.400 -0.723 0.000 0.840 45 E CB 0.084 29.155 29.700 -1.048 0.000 0.795 45 E HN 0.519 nan 8.360 nan 0.000 0.470 46 F N -0.750 118.962 119.950 -0.398 0.000 2.784 46 F HA 0.284 4.811 4.527 -0.000 0.000 0.323 46 F C 0.406 176.124 175.800 -0.137 0.000 1.085 46 F CA -0.472 57.324 58.000 -0.341 0.000 1.196 46 F CB 1.294 39.929 39.000 -0.610 0.000 1.053 46 F HN -0.157 nan 8.300 nan 0.000 0.578 47 D N 0.867 121.323 120.400 0.092 0.000 2.846 47 D HA 0.158 4.798 4.640 -0.000 0.000 0.279 47 D C -2.733 173.627 176.300 0.098 0.000 1.222 47 D CA -1.567 52.528 54.000 0.158 0.000 0.769 47 D CB 0.981 41.943 40.800 0.271 0.000 1.299 47 D HN -0.115 nan 8.370 nan 0.000 0.537 48 P HA 0.106 nan 4.420 nan 0.000 0.237 48 P C -0.510 176.728 177.300 -0.102 0.000 1.788 48 P CA 0.040 63.111 63.100 -0.048 0.000 1.061 48 P CB -0.008 31.648 31.700 -0.074 0.000 1.967 49 Q N 2.097 121.794 119.800 -0.171 0.000 2.342 49 Q HA 0.289 4.629 4.340 -0.000 0.000 0.267 49 Q C -1.887 173.749 176.000 -0.607 0.000 1.038 49 Q CA -2.296 53.219 55.803 -0.480 0.000 0.832 49 Q CB 1.807 30.057 28.738 -0.814 0.000 1.323 49 Q HN 0.022 nan 8.270 nan 0.000 0.448 50 P HA -0.247 nan 4.420 nan 0.000 0.217 50 P C 0.722 177.840 177.300 -0.303 0.000 1.158 50 P CA 1.755 64.654 63.100 -0.336 0.000 0.887 50 P CB -0.073 31.505 31.700 -0.203 0.000 0.792 51 F N -2.853 116.967 119.950 -0.216 0.000 2.494 51 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 51 F C 1.635 177.168 175.800 -0.445 0.000 1.106 51 F CA 1.053 58.855 58.000 -0.331 0.000 1.452 51 F CB -1.878 36.911 39.000 -0.350 0.000 1.085 51 F HN 0.181 nan 8.300 nan 0.000 0.569 52 H N -0.895 118.109 119.070 -0.109 0.000 2.755 52 H HA 0.385 4.941 4.556 -0.000 0.000 0.273 52 H C 1.421 176.718 175.328 -0.051 0.000 1.055 52 H CA -0.055 55.949 56.048 -0.074 0.000 1.191 52 H CB 0.483 30.210 29.762 -0.058 0.000 1.536 52 H HN 0.287 nan 8.280 nan 0.000 0.529 53 L N -0.634 120.590 121.223 0.002 0.000 2.653 53 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 53 L C -0.314 176.552 176.870 -0.007 0.000 1.055 53 L CA 0.132 54.968 54.840 -0.007 0.000 0.880 53 L CB 0.961 42.990 42.059 -0.049 0.000 1.195 53 L HN 0.076 nan 8.230 nan 0.000 0.492 54 D N -0.289 120.103 120.400 -0.013 0.000 2.757 54 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 54 D C 0.901 177.212 176.300 0.019 0.000 1.168 54 D CA -0.305 53.695 54.000 0.000 0.000 0.870 54 D CB 1.461 42.255 40.800 -0.010 0.000 1.411 54 D HN 0.080 nan 8.370 nan 0.000 0.525 55 E N 2.301 122.516 120.200 0.024 0.000 2.153 55 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 55 E C 1.374 177.996 176.600 0.036 0.000 0.988 55 E CA 1.629 58.049 56.400 0.033 0.000 0.811 55 E CB -0.461 29.256 29.700 0.029 0.000 0.746 55 E HN 0.610 nan 8.360 nan 0.000 0.466 56 E N 1.944 122.161 120.200 0.029 0.000 2.051 56 E HA 0.190 4.540 4.350 -0.000 0.000 0.189 56 E C 2.187 178.810 176.600 0.039 0.000 0.979 56 E CA 1.272 57.690 56.400 0.030 0.000 0.803 56 E CB -0.814 28.898 29.700 0.021 0.000 0.761 56 E HN 0.436 nan 8.360 nan 0.000 0.451 57 A N 1.005 123.847 122.820 0.036 0.000 1.940 57 A HA 0.213 4.533 4.320 -0.000 0.000 0.219 57 A C 2.776 180.415 177.584 0.093 0.000 1.176 57 A CA 2.456 54.522 52.037 0.049 0.000 0.631 57 A CB -0.681 18.332 19.000 0.021 0.000 0.814 57 A HN 0.973 nan 8.150 nan 0.000 0.446 58 A N -0.313 122.564 122.820 0.094 0.000 1.930 58 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 58 A C 2.178 179.840 177.584 0.131 0.000 1.175 58 A CA 1.420 53.544 52.037 0.144 0.000 0.627 58 A CB -0.432 18.633 19.000 0.108 0.000 0.815 58 A HN 0.542 nan 8.150 nan 0.000 0.443 59 R N -1.418 119.135 120.500 0.088 0.000 2.103 59 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 59 R C 2.059 178.399 176.300 0.065 0.000 1.142 59 R CA 1.721 57.863 56.100 0.069 0.000 0.960 59 R CB -0.891 29.438 30.300 0.049 0.000 0.858 59 R HN 0.812 nan 8.270 nan 0.000 0.439 60 H N 0.053 119.165 119.070 0.070 0.000 2.555 60 H HA 0.323 4.879 4.556 -0.000 0.000 0.283 60 H C 0.789 176.160 175.328 0.071 0.000 1.037 60 H CA 0.359 56.442 56.048 0.059 0.000 1.169 60 H CB -0.311 29.482 29.762 0.053 0.000 1.375 60 H HN 0.315 nan 8.280 nan 0.000 0.582 61 S N -1.340 114.416 115.700 0.094 0.000 2.766 61 S HA 0.479 4.949 4.470 -0.000 0.000 0.307 61 S C 1.318 175.906 174.600 -0.020 0.000 1.121 61 S CA -0.447 57.800 58.200 0.078 0.000 0.980 61 S CB 1.011 64.330 63.200 0.198 0.000 1.159 61 S HN 0.277 nan 8.310 nan 0.000 0.546 62 L N -0.570 120.553 121.223 -0.167 0.000 2.131 62 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 62 L C 2.020 178.703 176.870 -0.312 0.000 1.092 62 L CA 1.523 56.188 54.840 -0.292 0.000 0.759 62 L CB -0.661 41.108 42.059 -0.484 0.000 0.903 62 L HN 0.649 nan 8.230 nan 0.000 0.435 63 F N 0.309 120.159 119.950 -0.166 0.000 2.365 63 F HA 0.034 4.561 4.527 0.000 0.000 0.300 63 F C 1.834 177.609 175.800 -0.041 0.000 1.090 63 F CA 0.672 58.612 58.000 -0.100 0.000 1.408 63 F CB -0.910 38.030 39.000 -0.101 0.000 1.060 63 F HN 0.183 nan 8.300 nan 0.000 0.534 64 G N 0.863 109.736 108.800 0.123 0.000 2.372 64 G HA2 0.155 4.115 3.960 -0.000 0.000 0.290 64 G HA3 0.155 4.115 3.960 -0.000 0.000 0.290 64 G C 0.431 175.392 174.900 0.102 0.000 0.965 64 G CA 0.346 45.496 45.100 0.084 0.000 1.263 64 G HN 1.099 nan 8.290 nan 0.000 0.498 65 G N -0.719 108.154 108.800 0.123 0.000 2.375 65 G HA2 0.282 4.242 3.960 -0.000 0.000 0.663 65 G HA3 0.282 4.242 3.960 -0.000 0.000 0.663 65 G C -0.256 174.707 174.900 0.105 0.000 1.391 65 G CA -0.558 44.601 45.100 0.098 0.000 0.949 65 G HN 1.123 nan 8.290 nan 0.000 0.646 66 L N 0.603 121.869 121.223 0.072 0.000 2.578 66 L HA 0.400 4.740 4.340 -0.000 0.000 0.279 66 L C 0.974 177.874 176.870 0.050 0.000 1.227 66 L CA 1.038 55.911 54.840 0.056 0.000 0.900 66 L CB 0.432 42.522 42.059 0.053 0.000 1.144 66 L HN 1.327 nan 8.230 nan 0.000 0.496 67 A N 4.270 127.095 122.820 0.007 0.000 2.498 67 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 67 A C -0.551 177.060 177.584 0.045 0.000 1.075 67 A CA -0.334 51.692 52.037 -0.018 0.000 0.714 67 A CB 1.558 20.464 19.000 -0.157 0.000 1.299 67 A HN 0.816 nan 8.150 nan 0.000 0.407 68 A N 0.534 123.332 122.820 -0.037 0.000 2.322 68 A HA 0.642 4.962 4.320 -0.000 0.000 0.269 68 A C 0.770 178.108 177.584 -0.409 0.000 1.094 68 A CA 0.350 52.324 52.037 -0.104 0.000 0.807 68 A CB 0.220 19.153 19.000 -0.112 0.000 1.047 68 A HN 1.829 nan 8.150 nan 0.000 0.487 69 S N 0.662 115.985 115.700 -0.629 0.000 2.560 69 S HA 0.287 4.757 4.470 -0.000 0.000 0.284 69 S C 1.577 175.844 174.600 -0.556 0.000 1.327 69 S CA 0.102 57.830 58.200 -0.786 0.000 1.055 69 S CB 0.520 63.545 63.200 -0.291 0.000 0.868 69 S HN 1.245 nan 8.310 nan 0.000 0.506 70 G N 3.174 111.461 108.800 -0.855 0.000 2.450 70 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 70 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 70 G C 0.866 175.213 174.900 -0.921 0.000 1.130 70 G CA 0.550 44.726 45.100 -1.540 0.000 0.760 70 G HN 0.903 nan 8.290 nan 0.000 0.557 71 W N -0.834 120.301 121.300 -0.274 0.000 2.584 71 W HA 0.160 4.820 4.660 -0.000 0.000 0.264 71 W C 2.175 178.591 176.519 -0.171 0.000 1.264 71 W CA 0.558 57.895 57.345 -0.013 0.000 1.306 71 W CB -0.170 29.372 29.460 0.136 0.000 1.110 71 W HN 0.363 nan 8.180 nan 0.000 0.606 72 H N -0.689 118.090 119.070 -0.485 0.000 2.372 72 H HA -0.097 4.459 4.556 -0.000 0.000 0.301 72 H C 1.861 176.878 175.328 -0.519 0.000 1.065 72 H CA 1.590 56.950 56.048 -1.147 0.000 1.364 72 H CB 0.178 29.308 29.762 -1.052 0.000 1.406 72 H HN -0.124 nan 8.280 nan 0.000 0.521 73 T N 0.628 114.980 114.554 -0.337 0.000 2.746 73 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 73 T C 2.140 176.789 174.700 -0.084 0.000 1.039 73 T CA 1.062 63.024 62.100 -0.229 0.000 1.142 73 T CB -0.440 68.355 68.868 -0.122 0.000 0.866 73 T HN 0.495 nan 8.240 nan 0.000 0.444 74 A N 1.348 124.184 122.820 0.025 0.000 1.902 74 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 74 A C 2.632 180.245 177.584 0.049 0.000 1.181 74 A CA 1.806 53.903 52.037 0.100 0.000 0.623 74 A CB -1.055 18.088 19.000 0.239 0.000 0.818 74 A HN 0.505 nan 8.150 nan 0.000 0.443 75 A N -0.067 122.767 122.820 0.024 0.000 1.902 75 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 75 A C 2.114 179.669 177.584 -0.048 0.000 1.181 75 A CA 1.492 53.542 52.037 0.021 0.000 0.623 75 A CB -0.598 18.440 19.000 0.063 0.000 0.818 75 A HN 0.484 nan 8.150 nan 0.000 0.443 76 I N -0.269 120.218 120.570 -0.137 0.000 2.286 76 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 76 I C 1.380 177.401 176.117 -0.160 0.000 1.115 76 I CA 0.663 61.824 61.300 -0.231 0.000 1.392 76 I CB -0.647 37.145 38.000 -0.348 0.000 1.065 76 I HN 0.200 nan 8.210 nan 0.000 0.418 80 L N 1.676 122.865 121.223 -0.056 0.000 2.083 80 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 80 L C 2.116 178.977 176.870 -0.015 0.000 1.083 80 L CA 1.094 55.919 54.840 -0.025 0.000 0.752 80 L CB -0.340 41.708 42.059 -0.018 0.000 0.899 80 L HN 0.219 nan 8.230 nan 0.000 0.433 81 L N -0.748 120.459 121.223 -0.027 0.000 2.017 81 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 81 L C 2.420 179.264 176.870 -0.044 0.000 1.073 81 L CA 1.479 56.299 54.840 -0.034 0.000 0.745 81 L CB -0.641 41.395 42.059 -0.039 0.000 0.894 81 L HN -0.051 nan 8.230 nan 0.000 0.432 82 V N -0.724 119.167 119.914 -0.037 0.000 2.358 82 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 82 V C 2.500 178.574 176.094 -0.034 0.000 1.047 82 V CA 2.093 64.370 62.300 -0.039 0.000 1.035 82 V CB -0.897 30.910 31.823 -0.027 0.000 0.658 82 V HN 0.703 nan 8.190 nan 0.000 0.452 83 T N -2.783 111.759 114.554 -0.020 0.000 3.043 83 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 83 T C 1.463 176.161 174.700 -0.004 0.000 1.094 83 T CA 1.264 63.358 62.100 -0.009 0.000 1.127 83 T CB 0.193 69.063 68.868 0.003 0.000 0.905 83 T HN 0.603 nan 8.240 nan 0.000 0.490 84 S N -0.998 114.701 115.700 -0.001 0.000 2.597 84 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 84 S C 2.132 176.747 174.600 0.024 0.000 1.040 84 S CA 0.298 58.507 58.200 0.015 0.000 1.187 84 S CB -0.720 62.501 63.200 0.035 0.000 0.988 84 S HN 0.478 nan 8.310 nan 0.000 0.490 85 G N 1.480 110.290 108.800 0.018 0.000 2.408 85 G HA2 0.246 4.206 3.960 -0.000 0.000 0.217 85 G HA3 0.246 4.206 3.960 -0.000 0.000 0.217 85 G C 0.452 175.342 174.900 -0.016 0.000 1.150 85 G CA 0.557 45.679 45.100 0.037 0.000 0.776 85 G HN 0.466 nan 8.290 nan 0.000 0.542 86 L N 1.258 122.411 121.223 -0.117 0.000 2.442 86 L HA 0.331 4.671 4.340 -0.000 0.000 0.261 86 L C -2.323 174.387 176.870 -0.266 0.000 1.000 86 L CA -1.802 52.864 54.840 -0.290 0.000 0.882 86 L CB 2.773 44.698 42.059 -0.222 0.000 1.207 86 L HN -0.047 nan 8.230 nan 0.000 0.443 87 P HA 0.067 nan 4.420 nan 0.000 0.261 87 P C -0.328 176.827 177.300 -0.242 0.000 1.650 87 P CA -0.343 62.628 63.100 -0.215 0.000 0.846 87 P CB -0.296 31.322 31.700 -0.137 0.000 1.758 88 L N 0.367 121.441 121.223 -0.248 0.000 2.410 88 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 88 L C 1.743 178.453 176.870 -0.268 0.000 1.144 88 L CA 0.059 54.749 54.840 -0.250 0.000 0.863 88 L CB -0.362 41.586 42.059 -0.186 0.000 1.140 88 L HN 0.096 nan 8.230 nan 0.000 0.463 89 A N 3.629 126.186 122.820 -0.440 0.000 1.933 89 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 89 A C 1.537 178.952 177.584 -0.283 0.000 1.175 89 A CA 1.271 53.018 52.037 -0.483 0.000 0.628 89 A CB -0.259 18.096 19.000 -1.076 0.000 0.814 89 A HN 0.827 nan 8.150 nan 0.000 0.444 90 Q N -0.907 118.758 119.800 -0.224 0.000 2.246 90 Q HA 0.395 4.735 4.340 -0.000 0.000 0.202 90 Q C 0.615 176.590 176.000 -0.043 0.000 0.883 90 Q CA 0.149 55.911 55.803 -0.068 0.000 0.952 90 Q CB 0.223 28.978 28.738 0.030 0.000 1.078 90 Q HN 0.785 nan 8.270 nan 0.000 0.493 91 G N 1.260 110.016 108.800 -0.073 0.000 2.710 91 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.668 91 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.668 91 G C -0.869 174.009 174.900 -0.038 0.000 1.320 91 G CA -1.010 44.061 45.100 -0.049 0.000 0.860 91 G HN 0.198 nan 8.290 nan 0.000 0.538 92 I N 0.552 121.103 120.570 -0.030 0.000 2.354 92 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 92 I C 0.165 176.281 176.117 -0.001 0.000 1.007 92 I CA -0.542 60.743 61.300 -0.025 0.000 1.167 92 I CB 1.369 39.344 38.000 -0.041 0.000 1.320 92 I HN 0.357 nan 8.210 nan 0.000 0.458 93 I N 5.745 126.325 120.570 0.016 0.000 2.382 93 I HA 0.373 4.543 4.170 -0.000 0.000 0.285 93 I C 0.603 176.732 176.117 0.020 0.000 1.007 93 I CA -0.383 60.935 61.300 0.030 0.000 1.142 93 I CB 1.647 39.686 38.000 0.065 0.000 1.289 93 I HN 0.599 nan 8.210 nan 0.000 0.453 94 G N 3.555 112.364 108.800 0.015 0.000 2.338 94 G HA2 0.495 4.455 3.960 -0.000 0.000 0.298 94 G HA3 0.495 4.455 3.960 -0.000 0.000 0.298 94 G C 0.547 175.455 174.900 0.014 0.000 1.140 94 G CA -0.124 44.983 45.100 0.011 0.000 0.860 94 G HN 0.757 nan 8.290 nan 0.000 0.470 95 A N 1.886 124.711 122.820 0.008 0.000 1.924 95 A HA 0.699 5.019 4.320 -0.000 0.000 0.211 95 A C 1.297 178.888 177.584 0.011 0.000 1.198 95 A CA 1.337 53.379 52.037 0.009 0.000 0.657 95 A CB -0.043 18.957 19.000 0.001 0.000 0.852 95 A HN 1.688 nan 8.150 nan 0.000 0.454 96 G N -2.896 105.909 108.800 0.008 0.000 2.523 96 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 96 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 96 G C -1.198 173.704 174.900 0.003 0.000 1.450 96 G CA 0.413 45.520 45.100 0.012 0.000 0.790 96 G HN 0.515 nan 8.290 nan 0.000 0.496 97 T N -0.648 113.908 114.554 0.004 0.000 2.889 97 T HA 0.514 4.864 4.350 -0.000 0.000 0.315 97 T C -1.827 172.850 174.700 -0.037 0.000 1.291 97 T CA -0.507 61.581 62.100 -0.019 0.000 1.028 97 T CB 2.042 70.897 68.868 -0.022 0.000 1.235 97 T HN 0.583 nan 8.240 nan 0.000 0.491 98 E N 3.460 123.619 120.200 -0.067 0.000 2.115 98 E HA 0.443 4.793 4.350 -0.000 0.000 0.282 98 E C -1.541 174.955 176.600 -0.173 0.000 0.987 98 E CA -0.558 55.784 56.400 -0.096 0.000 0.797 98 E CB 1.061 30.711 29.700 -0.083 0.000 1.086 98 E HN 0.450 nan 8.360 nan 0.000 0.397 99 L N 3.775 124.846 121.223 -0.252 0.000 2.346 99 L HA 0.484 4.824 4.340 -0.000 0.000 0.276 99 L C -0.867 175.588 176.870 -0.691 0.000 1.006 99 L CA -0.270 54.276 54.840 -0.491 0.000 0.817 99 L CB 1.724 43.462 42.059 -0.535 0.000 1.272 99 L HN 0.605 nan 8.230 nan 0.000 0.421 100 S N 2.707 117.908 115.700 -0.831 0.000 2.556 100 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 100 S C -1.822 172.303 174.600 -0.792 0.000 1.135 100 S CA -0.829 56.939 58.200 -0.720 0.000 0.858 100 S CB 1.308 64.318 63.200 -0.316 0.000 1.114 100 S HN 0.528 nan 8.310 nan 0.000 0.468 101 W N 1.695 122.938 121.300 -0.095 0.000 2.443 101 W HA 0.351 5.011 4.660 -0.000 0.000 0.303 101 W C -2.521 173.965 176.519 -0.054 0.000 0.991 101 W CA -1.898 55.396 57.345 -0.085 0.000 1.522 101 W CB 0.833 30.237 29.460 -0.094 0.000 1.315 101 W HN 0.620 nan 8.180 nan 0.000 0.419 102 P HA -0.128 nan 4.420 nan 0.000 0.215 102 P C -0.167 177.170 177.300 0.061 0.000 1.157 102 P CA 1.653 64.781 63.100 0.047 0.000 0.863 102 P CB 0.530 32.233 31.700 0.005 0.000 0.787 103 N N -1.507 117.240 118.700 0.078 0.000 2.272 103 N HA 0.372 5.112 4.740 -0.000 0.000 0.305 103 N C -2.835 172.740 175.510 0.108 0.000 1.103 103 N CA -1.959 51.134 53.050 0.072 0.000 0.791 103 N CB 0.831 39.346 38.487 0.046 0.000 1.356 103 N HN -0.149 nan 8.380 nan 0.000 0.486 104 P HA 0.102 nan 4.420 nan 0.000 0.269 104 P C -0.707 176.647 177.300 0.091 0.000 1.215 104 P CA -0.004 63.196 63.100 0.166 0.000 0.780 104 P CB 0.476 32.324 31.700 0.248 0.000 0.898 105 T N 3.997 118.580 114.554 0.047 0.000 2.767 105 T HA 0.385 4.735 4.350 -0.000 0.000 0.288 105 T C 0.072 174.778 174.700 0.010 0.000 0.963 105 T CA -0.556 61.546 62.100 0.003 0.000 1.019 105 T CB 0.294 69.125 68.868 -0.061 0.000 0.923 105 T HN 0.170 nan 8.240 nan 0.000 0.468 106 R N 3.049 123.561 120.500 0.019 0.000 2.787 106 R HA 0.491 4.831 4.340 -0.000 0.000 0.271 106 R C -2.861 173.450 176.300 0.018 0.000 0.993 106 R CA -2.886 53.231 56.100 0.028 0.000 0.993 106 R CB 0.324 30.646 30.300 0.037 0.000 1.155 106 R HN 0.326 nan 8.270 nan 0.000 0.486 107 P HA 0.094 nan 4.420 nan 0.000 0.268 107 P C 0.636 177.944 177.300 0.013 0.000 1.205 107 P CA 0.703 63.816 63.100 0.022 0.000 0.771 107 P CB 0.520 32.238 31.700 0.030 0.000 0.858 108 G N 1.526 110.327 108.800 0.003 0.000 2.195 108 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 108 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 108 G C -0.084 174.814 174.900 -0.004 0.000 0.984 108 G CA -0.289 44.809 45.100 -0.003 0.000 0.633 108 G HN 0.501 nan 8.290 nan 0.000 0.525 109 D N 1.598 121.997 120.400 -0.001 0.000 2.389 109 D HA 0.440 5.080 4.640 -0.000 0.000 0.247 109 D C 0.375 176.678 176.300 0.006 0.000 1.128 109 D CA 0.256 54.260 54.000 0.007 0.000 0.884 109 D CB 0.712 41.518 40.800 0.010 0.000 1.194 109 D HN 0.256 nan 8.370 nan 0.000 0.441 110 E N 2.220 122.433 120.200 0.023 0.000 2.115 110 E HA 0.277 4.627 4.350 -0.000 0.000 0.282 110 E C -0.322 176.330 176.600 0.087 0.000 0.987 110 E CA -0.425 55.998 56.400 0.038 0.000 0.797 110 E CB 1.178 30.898 29.700 0.033 0.000 1.086 110 E HN 0.332 nan 8.360 nan 0.000 0.397 111 L N 4.379 125.663 121.223 0.102 0.000 2.331 111 L HA 0.484 4.824 4.340 -0.000 0.000 0.275 111 L C 0.294 177.268 176.870 0.174 0.000 1.022 111 L CA -0.881 54.024 54.840 0.108 0.000 0.812 111 L CB 1.194 43.286 42.059 0.056 0.000 1.257 111 L HN 0.509 nan 8.230 nan 0.000 0.435 112 H N 0.660 119.746 119.070 0.027 0.000 3.016 112 H HA 0.646 5.202 4.556 -0.000 0.000 0.362 112 H C -1.771 173.567 175.328 0.017 0.000 1.233 112 H CA -0.891 55.172 56.048 0.026 0.000 1.124 112 H CB 1.659 31.436 29.762 0.025 0.000 1.850 112 H HN 0.280 nan 8.280 nan 0.000 0.549 113 V N 1.505 121.357 119.914 -0.103 0.000 2.513 113 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 113 V C -0.031 176.036 176.094 -0.045 0.000 1.035 113 V CA -0.741 61.472 62.300 -0.144 0.000 0.889 113 V CB 1.627 33.418 31.823 -0.054 0.000 0.988 113 V HN 0.745 nan 8.190 nan 0.000 0.440 114 E N 2.186 122.340 120.200 -0.077 0.000 2.114 114 E HA 0.477 4.827 4.350 -0.000 0.000 0.266 114 E C -0.875 175.741 176.600 0.027 0.000 0.896 114 E CA -0.372 56.039 56.400 0.019 0.000 0.750 114 E CB 1.708 31.418 29.700 0.016 0.000 1.121 114 E HN 0.710 nan 8.360 nan 0.000 0.413 115 T N 2.168 116.776 114.554 0.090 0.000 2.824 115 T HA 0.415 4.765 4.350 -0.000 0.000 0.280 115 T C -0.243 174.541 174.700 0.140 0.000 0.995 115 T CA -0.556 61.609 62.100 0.109 0.000 1.009 115 T CB 1.515 70.464 68.868 0.136 0.000 0.955 115 T HN 0.209 nan 8.240 nan 0.000 0.452 116 T N 2.256 116.863 114.554 0.088 0.000 2.824 116 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 116 T C -0.038 174.709 174.700 0.079 0.000 0.993 116 T CA -0.589 61.553 62.100 0.070 0.000 0.967 116 T CB 1.331 70.211 68.868 0.019 0.000 0.960 116 T HN 0.353 nan 8.240 nan 0.000 0.441 117 V N 5.056 125.031 119.914 0.101 0.000 2.427 117 V HA 0.181 4.301 4.120 -0.000 0.000 0.268 117 V C 1.086 177.204 176.094 0.039 0.000 1.046 117 V CA 0.007 62.356 62.300 0.083 0.000 0.970 117 V CB 0.421 32.314 31.823 0.116 0.000 1.001 117 V HN 0.840 nan 8.190 nan 0.000 0.476 118 L N 3.775 125.011 121.223 0.023 0.000 2.408 118 L HA 0.534 4.874 4.340 -0.000 0.000 0.215 118 L C 0.838 177.712 176.870 0.005 0.000 1.081 118 L CA 0.713 55.558 54.840 0.008 0.000 0.840 118 L CB 0.228 42.287 42.059 -0.001 0.000 1.002 118 L HN 0.771 nan 8.230 nan 0.000 0.468 119 A N 0.121 122.946 122.820 0.007 0.000 2.599 119 A HA 0.680 5.000 4.320 -0.000 0.000 0.294 119 A C -1.650 175.935 177.584 0.003 0.000 1.055 119 A CA -0.392 51.646 52.037 0.003 0.000 0.683 119 A CB 1.189 20.187 19.000 -0.004 0.000 1.278 119 A HN -0.010 nan 8.150 nan 0.000 0.412 120 I N 1.058 121.628 120.570 0.001 0.000 2.466 120 I HA 0.549 4.719 4.170 -0.000 0.000 0.289 120 I C -0.364 175.746 176.117 -0.012 0.000 1.026 120 I CA -0.053 61.245 61.300 -0.003 0.000 1.078 120 I CB 2.656 40.660 38.000 0.006 0.000 1.249 120 I HN 0.544 nan 8.210 nan 0.000 0.429 121 T N 6.774 121.315 114.554 -0.022 0.000 3.068 121 T HA 0.331 4.681 4.350 -0.000 0.000 0.364 121 T C -2.569 172.108 174.700 -0.038 0.000 1.161 121 T CA -1.167 60.918 62.100 -0.026 0.000 1.155 121 T CB 0.778 69.632 68.868 -0.024 0.000 1.060 121 T HN 0.263 nan 8.240 nan 0.000 0.513 122 P HA 0.082 nan 4.420 nan 0.000 0.267 122 P C 0.029 177.300 177.300 -0.049 0.000 1.200 122 P CA -0.143 62.928 63.100 -0.047 0.000 0.772 122 P CB 0.682 32.363 31.700 -0.032 0.000 0.855 123 S N 1.426 117.086 115.700 -0.066 0.000 2.505 123 S HA 0.094 4.564 4.470 -0.000 0.000 0.276 123 S C 1.298 175.878 174.600 -0.034 0.000 1.274 123 S CA -0.344 57.822 58.200 -0.055 0.000 1.053 123 S CB 0.161 63.316 63.200 -0.076 0.000 0.919 123 S HN 0.249 nan 8.310 nan 0.000 0.490 124 K N 3.050 123.436 120.400 -0.024 0.000 2.001 124 K HA -0.020 4.300 4.320 -0.000 0.000 0.208 124 K C 2.381 178.975 176.600 -0.010 0.000 1.048 124 K CA 1.665 57.944 56.287 -0.015 0.000 0.932 124 K CB -0.600 31.893 32.500 -0.011 0.000 0.715 124 K HN 0.601 nan 8.250 nan 0.000 0.437 125 S N -0.508 115.186 115.700 -0.010 0.000 2.399 125 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 125 S C 0.854 175.455 174.600 0.002 0.000 1.022 125 S CA 1.293 59.492 58.200 -0.003 0.000 0.983 125 S CB -0.019 63.180 63.200 -0.001 0.000 0.803 125 S HN 0.341 nan 8.310 nan 0.000 0.480 126 R N 1.357 121.854 120.500 -0.006 0.000 2.547 126 R HA 0.467 4.807 4.340 -0.000 0.000 0.280 126 R C -2.212 174.080 176.300 -0.014 0.000 1.630 126 R CA -1.308 54.795 56.100 0.004 0.000 1.470 126 R CB -0.040 30.269 30.300 0.014 0.000 1.178 126 R HN 0.440 nan 8.270 nan 0.000 0.591 127 P HA -0.158 nan 4.420 nan 0.000 0.236 127 P C -0.197 177.103 177.300 0.000 0.000 1.172 127 P CA 1.074 64.169 63.100 -0.008 0.000 0.759 127 P CB 0.309 32.009 31.700 0.001 0.000 0.843 128 D N -0.045 120.372 120.400 0.027 0.000 2.319 128 D HA -0.016 4.624 4.640 -0.000 0.000 0.230 128 D C 0.721 177.036 176.300 0.026 0.000 1.094 128 D CA -0.095 53.953 54.000 0.079 0.000 0.856 128 D CB -0.104 40.799 40.800 0.171 0.000 0.915 128 D HN 0.359 nan 8.370 nan 0.000 0.517 129 R N -1.682 118.720 120.500 -0.163 0.000 2.734 129 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 129 R C -1.853 174.286 176.300 -0.269 0.000 1.021 129 R CA -1.127 54.710 56.100 -0.438 0.000 0.893 129 R CB 1.247 30.866 30.300 -1.135 0.000 1.244 129 R HN -0.068 nan 8.270 nan 0.000 0.464 130 A N 1.527 124.193 122.820 -0.256 0.000 2.587 130 A HA 0.643 4.963 4.320 -0.000 0.000 0.293 130 A C -1.238 176.264 177.584 -0.137 0.000 1.087 130 A CA -0.977 50.972 52.037 -0.147 0.000 0.692 130 A CB 1.592 20.544 19.000 -0.081 0.000 1.291 130 A HN 0.639 nan 8.150 nan 0.000 0.407 131 I N 1.677 122.192 120.570 -0.091 0.000 2.304 131 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 131 I C -0.767 175.323 176.117 -0.044 0.000 1.018 131 I CA -0.543 60.716 61.300 -0.068 0.000 1.260 131 I CB 1.470 39.438 38.000 -0.053 0.000 1.390 131 I HN 0.315 nan 8.210 nan 0.000 0.475 132 V N 5.524 125.415 119.914 -0.038 0.000 2.370 132 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 132 V C 0.364 176.449 176.094 -0.015 0.000 1.029 132 V CA -0.522 61.766 62.300 -0.020 0.000 0.870 132 V CB 1.380 33.194 31.823 -0.014 0.000 0.984 132 V HN 0.653 nan 8.190 nan 0.000 0.451 133 T N 4.829 119.378 114.554 -0.009 0.000 2.723 133 T HA 0.239 4.589 4.350 -0.000 0.000 0.297 133 T C -0.077 174.623 174.700 0.000 0.000 0.925 133 T CA -0.080 62.014 62.100 -0.009 0.000 1.030 133 T CB -0.104 68.758 68.868 -0.010 0.000 0.905 133 T HN 0.752 nan 8.240 nan 0.000 0.502 134 C N 4.170 123.467 119.300 -0.005 0.000 2.322 134 C HA 0.482 4.942 4.460 -0.000 0.000 0.324 134 C C 0.511 175.498 174.990 -0.007 0.000 1.284 134 C CA -1.026 57.995 59.018 0.006 0.000 1.606 134 C CB 0.403 28.141 27.740 -0.002 0.000 2.251 134 C HN 0.826 nan 8.230 nan 0.000 0.502 135 Q N 2.377 122.177 119.800 0.000 0.000 2.398 135 Q HA 0.383 4.723 4.340 -0.000 0.000 0.251 135 Q C -0.721 175.269 176.000 -0.017 0.000 0.999 135 Q CA 0.166 55.958 55.803 -0.020 0.000 0.874 135 Q CB 0.681 29.405 28.738 -0.022 0.000 1.215 135 Q HN 0.834 nan 8.270 nan 0.000 0.470 136 S N 3.708 119.387 115.700 -0.035 0.000 2.429 136 S HA 0.317 4.787 4.470 -0.000 0.000 0.302 136 S C -1.121 173.438 174.600 -0.067 0.000 1.115 136 S CA -0.747 57.430 58.200 -0.039 0.000 1.095 136 S CB 0.955 64.131 63.200 -0.040 0.000 0.987 136 S HN 0.545 nan 8.310 nan 0.000 0.474 137 D N 2.500 122.858 120.400 -0.071 0.000 2.349 137 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 137 D C -0.521 175.700 176.300 -0.131 0.000 1.071 137 D CA -0.167 53.778 54.000 -0.092 0.000 0.832 137 D CB 1.426 42.180 40.800 -0.077 0.000 1.086 137 D HN 0.301 nan 8.370 nan 0.000 0.504 138 T N 3.025 117.505 114.554 -0.123 0.000 2.743 138 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 138 T C 0.355 174.968 174.700 -0.145 0.000 0.945 138 T CA -0.505 61.507 62.100 -0.146 0.000 1.030 138 T CB 0.445 69.260 68.868 -0.087 0.000 0.912 138 T HN 0.100 nan 8.240 nan 0.000 0.483 139 L N 3.526 124.605 121.223 -0.240 0.000 2.354 139 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 139 L C 0.301 177.148 176.870 -0.038 0.000 1.005 139 L CA -1.369 53.386 54.840 -0.140 0.000 0.819 139 L CB 1.502 43.470 42.059 -0.152 0.000 1.311 139 L HN 0.584 nan 8.230 nan 0.000 0.423 140 N N 0.439 119.154 118.700 0.025 0.000 2.538 140 N HA 0.107 4.847 4.740 -0.000 0.000 0.292 140 N C 0.499 176.065 175.510 0.094 0.000 1.262 140 N CA -0.834 52.252 53.050 0.061 0.000 0.976 140 N CB 0.198 38.708 38.487 0.037 0.000 1.161 140 N HN 0.641 nan 8.380 nan 0.000 0.598 141 Q N -0.821 119.023 119.800 0.073 0.000 2.439 141 Q HA -0.074 4.266 4.340 -0.000 0.000 0.211 141 Q C 0.585 176.612 176.000 0.045 0.000 0.978 141 Q CA 1.293 57.131 55.803 0.059 0.000 0.897 141 Q CB -0.282 28.476 28.738 0.033 0.000 0.956 141 Q HN 0.553 nan 8.270 nan 0.000 0.483 142 R N -0.073 120.452 120.500 0.042 0.000 2.317 142 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 142 R C 1.008 177.329 176.300 0.035 0.000 0.914 142 R CA 0.722 56.841 56.100 0.032 0.000 1.060 142 R CB 0.157 30.472 30.300 0.025 0.000 1.015 142 R HN 0.541 nan 8.270 nan 0.000 0.498 143 G N 0.564 109.394 108.800 0.051 0.000 2.162 143 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 143 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 143 G C -0.303 174.614 174.900 0.029 0.000 0.976 143 G CA 0.185 45.316 45.100 0.051 0.000 0.655 143 G HN 0.425 nan 8.290 nan 0.000 0.533 144 E N -0.256 119.958 120.200 0.023 0.000 2.343 144 E HA 0.476 4.826 4.350 -0.000 0.000 0.269 144 E C 0.134 176.734 176.600 0.001 0.000 1.047 144 E CA -0.722 55.685 56.400 0.012 0.000 0.874 144 E CB 1.958 31.669 29.700 0.017 0.000 1.033 144 E HN 0.092 nan 8.360 nan 0.000 0.409 145 V N 3.302 123.213 119.914 -0.007 0.000 2.389 145 V HA -0.019 4.101 4.120 -0.000 0.000 0.264 145 V C 1.102 177.198 176.094 0.003 0.000 1.049 145 V CA -0.142 62.146 62.300 -0.020 0.000 0.932 145 V CB 0.758 32.561 31.823 -0.034 0.000 1.011 145 V HN 0.679 nan 8.190 nan 0.000 0.475 146 V N 1.684 121.605 119.914 0.011 0.000 3.608 146 V HA 0.289 4.409 4.120 -0.000 0.000 0.269 146 V C 0.405 176.571 176.094 0.120 0.000 1.245 146 V CA 0.654 62.993 62.300 0.064 0.000 1.138 146 V CB -0.354 31.497 31.823 0.048 0.000 0.841 146 V HN 0.881 nan 8.190 nan 0.000 0.451 147 Q N 0.651 120.461 119.800 0.016 0.000 2.468 147 Q HA 0.449 4.789 4.340 -0.000 0.000 0.263 147 Q C -1.312 174.596 176.000 -0.154 0.000 0.979 147 Q CA -0.602 55.152 55.803 -0.081 0.000 0.932 147 Q CB 2.349 31.079 28.738 -0.014 0.000 1.462 147 Q HN 0.573 nan 8.270 nan 0.000 0.403 148 R N 1.743 122.096 120.500 -0.247 0.000 2.513 148 R HA 0.606 4.946 4.340 -0.000 0.000 0.301 148 R C -1.775 174.379 176.300 -0.243 0.000 0.968 148 R CA -0.242 55.741 56.100 -0.194 0.000 0.872 148 R CB 2.145 32.351 30.300 -0.157 0.000 1.177 148 R HN 0.436 nan 8.270 nan 0.000 0.444 149 S N 2.658 118.255 115.700 -0.171 0.000 2.733 149 S HA 0.286 4.756 4.470 -0.000 0.000 0.307 149 S C -1.048 173.493 174.600 -0.100 0.000 1.127 149 S CA -0.465 57.642 58.200 -0.154 0.000 1.097 149 S CB 1.292 64.419 63.200 -0.122 0.000 1.003 149 S HN 0.619 nan 8.310 nan 0.000 0.477 150 T N 4.685 119.182 114.554 -0.095 0.000 2.891 150 T HA 0.579 4.929 4.350 -0.000 0.000 0.315 150 T C 0.152 174.822 174.700 -0.050 0.000 1.054 150 T CA -0.252 61.810 62.100 -0.063 0.000 0.958 150 T CB 0.498 69.330 68.868 -0.061 0.000 1.008 150 T HN 0.713 nan 8.240 nan 0.000 0.521 151 A N 3.796 126.593 122.820 -0.039 0.000 2.306 151 A HA 0.700 5.020 4.320 -0.000 0.000 0.330 151 A C -0.076 177.494 177.584 -0.022 0.000 1.146 151 A CA -0.927 51.093 52.037 -0.028 0.000 0.827 151 A CB 0.898 19.883 19.000 -0.025 0.000 1.178 151 A HN 0.679 nan 8.150 nan 0.000 0.490 152 K N 1.132 121.521 120.400 -0.018 0.000 2.293 152 K HA 0.549 4.869 4.320 -0.000 0.000 0.267 152 K C -1.218 175.372 176.600 -0.018 0.000 1.010 152 K CA -0.353 55.923 56.287 -0.019 0.000 0.875 152 K CB 1.786 34.276 32.500 -0.018 0.000 1.106 152 K HN 0.414 nan 8.250 nan 0.000 0.450 153 V N 2.946 122.847 119.914 -0.022 0.000 2.667 153 V HA 0.316 4.436 4.120 -0.000 0.000 0.308 153 V C -0.202 175.873 176.094 -0.031 0.000 1.048 153 V CA -1.067 61.220 62.300 -0.021 0.000 0.928 153 V CB 2.033 33.840 31.823 -0.027 0.000 1.004 153 V HN 0.412 nan 8.190 nan 0.000 0.444 154 V N 4.342 124.244 119.914 -0.020 0.000 2.348 154 V HA 0.396 4.516 4.120 -0.000 0.000 0.270 154 V C -0.190 175.883 176.094 -0.035 0.000 1.037 154 V CA -0.357 61.907 62.300 -0.060 0.000 0.872 154 V CB 1.208 33.017 31.823 -0.023 0.000 1.002 154 V HN 0.586 nan 8.190 nan 0.000 0.464 155 V N 5.941 125.791 119.914 -0.106 0.000 2.444 155 V HA 0.514 4.634 4.120 -0.000 0.000 0.294 155 V C -0.404 175.642 176.094 -0.080 0.000 1.022 155 V CA -0.531 61.762 62.300 -0.012 0.000 0.850 155 V CB 1.440 33.264 31.823 0.002 0.000 0.992 155 V HN 0.627 nan 8.190 nan 0.000 0.426 156 F N 3.612 123.606 119.950 0.072 0.000 2.378 156 F HA 0.615 5.142 4.527 0.000 0.000 0.325 156 F C 1.150 177.037 175.800 0.145 0.000 1.097 156 F CA -0.743 57.310 58.000 0.089 0.000 1.079 156 F CB 1.066 40.118 39.000 0.088 0.000 1.240 156 F HN 0.464 nan 8.300 nan 0.000 0.519 157 R N 1.798 122.459 120.500 0.268 0.000 2.577 157 R HA 0.396 4.736 4.340 -0.000 0.000 0.269 157 R C -0.304 176.025 176.300 0.048 0.000 1.084 157 R CA -1.035 55.163 56.100 0.163 0.000 1.163 157 R CB 0.332 30.672 30.300 0.068 0.000 1.100 157 R HN 0.592 nan 8.270 nan 0.000 0.547 158 R N 0.667 120.972 120.500 -0.325 0.000 2.538 158 R HA 0.121 4.461 4.340 -0.000 0.000 0.282 158 R C -2.283 173.778 176.300 -0.399 0.000 1.009 158 R CA -1.200 54.327 56.100 -0.956 0.000 1.063 158 R CB -0.729 28.724 30.300 -1.412 0.000 0.945 158 R HN 0.433 nan 8.270 nan 0.000 0.414 159 P HA 0.049 nan 4.420 nan 0.000 0.270 159 P C 0.091 177.309 177.300 -0.137 0.000 1.227 159 P CA -0.268 62.751 63.100 -0.136 0.000 0.788 159 P CB 0.464 32.111 31.700 -0.089 0.000 0.926 160 L N 0.000 121.174 121.223 -0.082 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 160 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502