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 1r58_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPP TQDGRTAAWR TTSEEKKALD DATA SEQUENCE QASEEIWNDF REAAEAHRQV RKYVMSWIKP GMTMIEICEK LEDCSRKLIK DATA SEQUENCE ENGLNAGLAF PTGCSLNNcA AHYTPNAGDT TVLQYDDICK IDFGTHISGR DATA SEQUENCE IIDCAFTVTF NPKYDTLLKA VKDATNTGIK CAGIDVRLCD VGEAIQEVME DATA SEQUENCE SYEVEIDGKT YQVKPIRNLN GHSIGQYRIH AGKTVPIIKG GEATRMEEGE DATA SEQUENCE VYAIETFGST GKGVVHDDME CSHYMKNFDV GHVPIRLPRT KHLLNVINEN DATA SEQUENCE FGTLAFCRRW LDRLGESKYL MALKNLCDLG IVDPYPPLcD IKGSYTAQFE DATA SEQUENCE HTILLRPTCK EVVSRGDDY 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.553 176.600 -0.079 0.000 0.988 110 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 110 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 111 V N 1.068 120.949 119.914 -0.054 0.000 3.262 111 V HA 0.555 4.739 4.120 0.106 0.000 0.313 111 V C 0.252 176.330 176.094 -0.026 0.000 1.070 111 V CA -0.554 61.719 62.300 -0.045 0.000 1.049 111 V CB 1.256 33.061 31.823 -0.030 0.000 1.157 111 V HN 0.524 nan 8.190 nan 0.000 0.454 112 Q N 0.428 120.221 119.800 -0.012 0.000 2.215 112 Q HA 0.498 4.902 4.340 0.106 0.000 0.256 112 Q C 0.033 176.029 176.000 -0.005 0.000 0.972 112 Q CA -0.483 55.317 55.803 -0.005 0.000 0.889 112 Q CB 1.709 30.451 28.738 0.008 0.000 1.281 112 Q HN 1.078 nan 8.270 nan 0.000 0.456 113 T N -0.607 113.939 114.554 -0.013 0.000 2.828 113 T HA -0.001 4.413 4.350 0.106 0.000 0.290 113 T C 0.792 175.488 174.700 -0.008 0.000 1.019 113 T CA -0.447 61.646 62.100 -0.012 0.000 1.031 113 T CB 0.734 69.590 68.868 -0.021 0.000 1.001 113 T HN 0.725 nan 8.240 nan 0.000 0.531 114 D N 1.713 122.119 120.400 0.010 0.000 2.137 114 D HA -0.051 4.652 4.640 0.106 0.000 0.193 114 D C -1.617 174.696 176.300 0.021 0.000 0.993 114 D CA 0.821 54.843 54.000 0.036 0.000 0.846 114 D CB -1.567 39.264 40.800 0.053 0.000 0.990 114 D HN 0.474 nan 8.370 nan 0.000 0.448 115 P HA 0.242 nan 4.420 nan 0.000 0.275 115 P C -2.514 174.647 177.300 -0.232 0.000 1.276 115 P CA -1.024 62.010 63.100 -0.110 0.000 0.782 115 P CB 1.069 32.747 31.700 -0.037 0.000 0.851 116 P HA -0.119 nan 4.420 nan 0.000 0.257 116 P C 0.527 177.705 177.300 -0.204 0.000 1.162 116 P CA 1.046 63.998 63.100 -0.247 0.000 0.762 116 P CB 0.197 31.727 31.700 -0.284 0.000 0.753 117 S N 0.935 116.572 115.700 -0.105 0.000 2.560 117 S HA 0.082 4.616 4.470 0.106 0.000 0.281 117 S C 0.176 174.754 174.600 -0.037 0.000 1.075 117 S CA -0.211 57.945 58.200 -0.074 0.000 1.295 117 S CB -0.060 63.102 63.200 -0.064 0.000 1.156 117 S HN 0.113 nan 8.310 nan 0.000 0.627 118 V N 4.464 124.365 119.914 -0.022 0.000 2.432 118 V HA 0.428 4.612 4.120 0.106 0.000 0.271 118 V C -2.521 173.587 176.094 0.024 0.000 1.046 118 V CA -1.737 60.564 62.300 0.002 0.000 0.945 118 V CB 0.602 32.429 31.823 0.007 0.000 0.992 118 V HN 0.214 nan 8.190 nan 0.000 0.471 119 P HA 0.056 nan 4.420 nan 0.000 0.265 119 P C 1.077 178.440 177.300 0.105 0.000 1.187 119 P CA -0.064 63.064 63.100 0.047 0.000 0.766 119 P CB 0.457 32.179 31.700 0.038 0.000 0.820 120 I N 1.548 122.191 120.570 0.121 0.000 2.335 120 I HA -0.246 3.987 4.170 0.106 0.000 0.251 120 I C 2.353 178.715 176.117 0.409 0.000 1.129 120 I CA 1.338 62.782 61.300 0.240 0.000 1.402 120 I CB -1.670 36.401 38.000 0.118 0.000 1.069 120 I HN 0.478 nan 8.210 nan 0.000 0.424 121 C N 1.514 120.987 119.300 0.289 0.000 2.413 121 C HA -0.185 4.339 4.460 0.106 0.000 0.277 121 C C 2.303 177.454 174.990 0.268 0.000 1.265 121 C CA 1.110 60.345 59.018 0.361 0.000 1.752 121 C CB -0.966 26.892 27.740 0.197 0.000 1.998 121 C HN 0.471 nan 8.230 nan 0.000 0.489 122 D N 0.177 120.681 120.400 0.173 0.000 2.347 122 D HA 0.039 4.743 4.640 0.106 0.000 0.213 122 D C 1.928 178.270 176.300 0.070 0.000 0.985 122 D CA 0.653 54.712 54.000 0.098 0.000 0.879 122 D CB -0.214 40.619 40.800 0.055 0.000 0.919 122 D HN 0.536 nan 8.370 nan 0.000 0.526 123 L N -0.648 120.651 121.223 0.127 0.000 2.418 123 L HA -0.021 4.383 4.340 0.106 0.000 0.218 123 L C 0.051 176.741 176.870 -0.299 0.000 1.125 123 L CA 0.589 55.401 54.840 -0.047 0.000 0.835 123 L CB 0.111 42.185 42.059 0.024 0.000 0.953 123 L HN -0.033 nan 8.230 nan 0.000 0.454 124 Y N -0.737 119.567 120.300 0.007 0.000 2.662 124 Y HA 0.259 4.873 4.550 0.106 0.000 0.358 124 Y C -1.589 174.216 175.900 -0.158 0.000 1.041 124 Y CA -2.383 55.641 58.100 -0.127 0.000 1.184 124 Y CB 0.209 38.477 38.460 -0.320 0.000 1.114 124 Y HN -0.098 nan 8.280 nan 0.000 0.650 125 P HA -0.192 nan 4.420 nan 0.000 0.223 125 P C 0.353 177.631 177.300 -0.036 0.000 1.144 125 P CA 1.505 64.598 63.100 -0.011 0.000 0.783 125 P CB 0.260 31.948 31.700 -0.020 0.000 0.771 126 N N -0.930 117.732 118.700 -0.063 0.000 2.461 126 N HA 0.083 4.887 4.740 0.106 0.000 0.188 126 N C 1.441 176.872 175.510 -0.131 0.000 1.134 126 N CA 0.834 53.839 53.050 -0.076 0.000 0.878 126 N CB -1.173 37.277 38.487 -0.061 0.000 0.972 126 N HN 0.144 nan 8.380 nan 0.000 0.456 127 G N -0.972 107.693 108.800 -0.225 0.000 2.175 127 G HA2 -0.277 3.747 3.960 0.106 0.000 0.265 127 G HA3 -0.277 3.747 3.960 0.106 0.000 0.265 127 G C -0.321 174.299 174.900 -0.465 0.000 0.979 127 G CA 0.620 45.550 45.100 -0.283 0.000 0.663 127 G HN 0.325 nan 8.290 nan 0.000 0.533 128 V N 1.046 120.647 119.914 -0.522 0.000 2.357 128 V HA 0.684 4.867 4.120 0.106 0.000 0.284 128 V C 0.014 175.756 176.094 -0.588 0.000 1.018 128 V CA -0.829 61.252 62.300 -0.365 0.000 0.841 128 V CB 0.846 32.590 31.823 -0.131 0.000 0.991 128 V HN 0.221 nan 8.190 nan 0.000 0.437 129 F N 5.751 125.615 119.950 -0.144 0.000 2.432 129 F HA 0.585 5.175 4.527 0.105 0.000 0.329 129 F C -1.703 173.959 175.800 -0.230 0.000 1.076 129 F CA -2.795 54.977 58.000 -0.380 0.000 1.018 129 F CB 0.912 39.701 39.000 -0.352 0.000 1.201 129 F HN 0.306 nan 8.300 nan 0.000 0.489 130 P HA 0.020 nan 4.420 nan 0.000 0.265 130 P C -0.986 176.319 177.300 0.009 0.000 1.193 130 P CA -0.072 63.025 63.100 -0.006 0.000 0.765 130 P CB 0.679 32.394 31.700 0.024 0.000 0.823 131 K N 1.538 121.940 120.400 0.002 0.000 2.107 131 K HA 0.456 4.840 4.320 0.106 0.000 0.251 131 K C 1.178 177.746 176.600 -0.053 0.000 1.012 131 K CA -0.569 55.705 56.287 -0.022 0.000 0.920 131 K CB 0.522 32.998 32.500 -0.041 0.000 1.033 131 K HN 0.528 nan 8.250 nan 0.000 0.478 132 G N 0.111 108.857 108.800 -0.089 0.000 2.510 132 G HA2 0.018 4.042 3.960 0.106 0.000 0.280 132 G HA3 0.018 4.042 3.960 0.106 0.000 0.280 132 G C -0.830 173.983 174.900 -0.145 0.000 1.386 132 G CA -0.434 44.592 45.100 -0.123 0.000 1.047 132 G HN 0.626 nan 8.290 nan 0.000 0.527 133 Q N 0.046 119.740 119.800 -0.176 0.000 2.255 133 Q HA 0.075 4.479 4.340 0.106 0.000 0.280 133 Q C -0.500 175.382 176.000 -0.197 0.000 1.068 133 Q CA 0.464 56.162 55.803 -0.174 0.000 0.911 133 Q CB 0.203 28.827 28.738 -0.190 0.000 1.157 133 Q HN 0.430 nan 8.270 nan 0.000 0.380 134 E N 3.615 123.707 120.200 -0.180 0.000 2.146 134 E HA 0.289 4.702 4.350 0.106 0.000 0.282 134 E C -1.111 175.360 176.600 -0.216 0.000 0.989 134 E CA -0.564 55.709 56.400 -0.211 0.000 0.799 134 E CB 1.121 30.713 29.700 -0.180 0.000 1.088 134 E HN 0.610 nan 8.360 nan 0.000 0.397 135 C N 2.455 121.588 119.300 -0.279 0.000 2.561 135 C HA 0.322 4.845 4.460 0.106 0.000 0.319 135 C C 0.217 174.997 174.990 -0.350 0.000 1.198 135 C CA -0.901 57.953 59.018 -0.273 0.000 1.665 135 C CB 1.200 28.781 27.740 -0.265 0.000 2.258 135 C HN 0.790 nan 8.230 nan 0.000 0.493 136 E N 0.811 120.860 120.200 -0.252 0.000 2.354 136 E HA 0.224 4.637 4.350 0.106 0.000 0.269 136 E C -1.116 175.346 176.600 -0.230 0.000 1.036 136 E CA -0.204 56.062 56.400 -0.222 0.000 0.876 136 E CB 0.508 30.139 29.700 -0.115 0.000 1.009 136 E HN 0.609 nan 8.360 nan 0.000 0.416 137 Y N 4.159 124.372 120.300 -0.144 0.000 2.578 137 Y HA 0.060 4.670 4.550 0.100 0.000 0.339 137 Y C -1.465 174.391 175.900 -0.073 0.000 1.231 137 Y CA -1.334 56.695 58.100 -0.117 0.000 1.461 137 Y CB 0.098 38.480 38.460 -0.130 0.000 1.323 137 Y HN 0.490 nan 8.280 nan 0.000 0.590 138 P HA 0.025 nan 4.420 nan 0.000 0.269 138 P C -2.510 174.834 177.300 0.074 0.000 1.209 138 P CA -1.170 61.964 63.100 0.055 0.000 0.776 138 P CB 0.224 31.943 31.700 0.032 0.000 0.876 139 P HA 0.042 nan 4.420 nan 0.000 0.270 139 P C 0.225 177.557 177.300 0.054 0.000 1.223 139 P CA 0.166 63.305 63.100 0.065 0.000 0.785 139 P CB 0.584 32.311 31.700 0.046 0.000 0.923 140 T N 0.495 115.083 114.554 0.057 0.000 3.274 140 T HA 0.091 4.505 4.350 0.106 0.000 0.186 140 T C 0.667 175.382 174.700 0.025 0.000 0.799 140 T CA 0.251 62.375 62.100 0.039 0.000 1.611 140 T CB -0.166 68.728 68.868 0.044 0.000 2.155 140 T HN 0.687 nan 8.240 nan 0.000 0.427 141 Q N 0.663 120.475 119.800 0.020 0.000 1.576 141 Q HA 0.104 4.507 4.340 0.106 0.000 0.149 141 Q C -1.383 174.618 176.000 0.002 0.000 0.767 141 Q CA -0.023 55.786 55.803 0.010 0.000 0.736 141 Q CB -0.243 28.498 28.738 0.006 0.000 1.231 141 Q HN 0.635 nan 8.270 nan 0.000 0.343 142 D N -0.557 119.843 120.400 0.000 0.000 2.969 142 D HA 0.168 4.871 4.640 0.106 0.000 0.317 142 D C 0.809 177.090 176.300 -0.032 0.000 1.650 142 D CA 0.140 54.130 54.000 -0.017 0.000 0.789 142 D CB 0.107 40.895 40.800 -0.021 0.000 1.277 142 D HN 0.455 nan 8.370 nan 0.000 0.463 143 G N 1.653 110.443 108.800 -0.016 0.000 2.160 143 G HA2 -0.313 3.711 3.960 0.106 0.000 0.251 143 G HA3 -0.313 3.711 3.960 0.106 0.000 0.251 143 G C 0.532 175.407 174.900 -0.040 0.000 1.008 143 G CA -0.119 44.962 45.100 -0.033 0.000 0.724 143 G HN 0.356 nan 8.290 nan 0.000 0.514 144 R N 1.174 121.695 120.500 0.036 0.000 3.534 144 R HA 0.263 4.666 4.340 0.106 0.000 0.312 144 R C 1.631 178.109 176.300 0.297 0.000 1.419 144 R CA 0.820 56.997 56.100 0.129 0.000 1.262 144 R CB -0.860 29.485 30.300 0.075 0.000 1.437 144 R HN 0.660 nan 8.270 nan 0.000 0.627 145 T N -2.871 111.915 114.554 0.387 0.000 4.893 145 T HA 0.359 4.773 4.350 0.106 0.000 0.358 145 T C 1.072 175.976 174.700 0.340 0.000 1.100 145 T CA 0.491 62.785 62.100 0.324 0.000 0.912 145 T CB 0.406 69.419 68.868 0.241 0.000 1.794 145 T HN 0.106 nan 8.240 nan 0.000 0.457 146 A N -1.171 121.712 122.820 0.104 0.000 2.736 146 A HA 0.741 5.124 4.320 0.106 0.000 0.222 146 A C 1.795 179.222 177.584 -0.261 0.000 1.267 146 A CA 0.623 52.490 52.037 -0.283 0.000 1.026 146 A CB -0.545 18.455 19.000 0.001 0.000 1.281 146 A HN 1.081 nan 8.150 nan 0.000 0.577 147 A N 0.066 122.891 122.820 0.008 0.000 2.248 147 A HA 0.066 4.450 4.320 0.106 0.000 0.210 147 A C 1.582 179.227 177.584 0.100 0.000 1.174 147 A CA 1.265 53.328 52.037 0.045 0.000 0.750 147 A CB -0.968 18.091 19.000 0.099 0.000 0.780 147 A HN 1.100 nan 8.150 nan 0.000 0.478 148 W N -1.770 119.543 121.300 0.022 0.000 2.901 148 W HA 0.268 4.931 4.660 0.006 0.000 0.281 148 W C 1.444 177.977 176.519 0.023 0.000 1.167 148 W CA 0.047 57.402 57.345 0.016 0.000 1.506 148 W CB -0.344 29.122 29.460 0.010 0.000 0.985 148 W HN 0.187 nan 8.180 nan 0.000 0.590 149 R N 1.369 121.367 120.500 -0.837 0.000 2.061 149 R HA -0.055 4.348 4.340 0.106 0.000 0.230 149 R C 2.174 178.315 176.300 -0.264 0.000 1.140 149 R CA 2.404 58.070 56.100 -0.724 0.000 0.940 149 R CB -0.895 28.918 30.300 -0.811 0.000 0.839 149 R HN -0.072 nan 8.270 nan 0.000 0.429 150 T N -0.007 114.425 114.554 -0.203 0.000 3.139 150 T HA -0.116 4.297 4.350 0.106 0.000 0.267 150 T C 1.567 176.233 174.700 -0.057 0.000 1.164 150 T CA 1.621 63.653 62.100 -0.113 0.000 1.075 150 T CB -0.186 68.617 68.868 -0.108 0.000 0.904 150 T HN 0.550 nan 8.240 nan 0.000 0.540 151 T N -2.155 112.379 114.554 -0.034 0.000 3.026 151 T HA 0.198 4.612 4.350 0.106 0.000 0.245 151 T C 1.193 175.927 174.700 0.058 0.000 1.004 151 T CA 0.060 62.175 62.100 0.025 0.000 1.069 151 T CB -0.166 68.740 68.868 0.062 0.000 1.005 151 T HN 0.170 nan 8.240 nan 0.000 0.472 152 S N 1.231 116.985 115.700 0.090 0.000 2.554 152 S HA 0.011 4.545 4.470 0.106 0.000 0.290 152 S C 1.197 175.845 174.600 0.080 0.000 1.309 152 S CA 0.159 58.437 58.200 0.129 0.000 1.047 152 S CB 0.854 64.174 63.200 0.200 0.000 0.828 152 S HN 0.562 nan 8.310 nan 0.000 0.509 153 E N 2.264 122.512 120.200 0.080 0.000 2.060 153 E HA -0.085 4.329 4.350 0.106 0.000 0.189 153 E C 1.982 178.618 176.600 0.061 0.000 0.974 153 E CA 1.791 58.227 56.400 0.060 0.000 0.808 153 E CB -0.201 29.530 29.700 0.053 0.000 0.768 153 E HN 0.888 nan 8.360 nan 0.000 0.453 154 E N 0.089 120.332 120.200 0.072 0.000 2.150 154 E HA -0.189 4.225 4.350 0.106 0.000 0.193 154 E C 1.733 178.377 176.600 0.073 0.000 0.985 154 E CA 0.815 57.258 56.400 0.070 0.000 0.814 154 E CB -0.091 29.655 29.700 0.077 0.000 0.752 154 E HN -0.027 nan 8.360 nan 0.000 0.466 155 K N 1.497 121.943 120.400 0.076 0.000 2.025 155 K HA -0.035 4.349 4.320 0.106 0.000 0.207 155 K C 2.012 178.645 176.600 0.054 0.000 1.049 155 K CA 1.147 57.468 56.287 0.057 0.000 0.933 155 K CB -0.212 32.297 32.500 0.016 0.000 0.714 155 K HN 0.164 nan 8.250 nan 0.000 0.438 156 K N 0.632 121.060 120.400 0.047 0.000 2.211 156 K HA -0.100 4.283 4.320 0.106 0.000 0.204 156 K C 2.116 178.756 176.600 0.066 0.000 1.047 156 K CA 1.220 57.536 56.287 0.048 0.000 0.935 156 K CB -0.100 32.422 32.500 0.038 0.000 0.728 156 K HN 0.117 nan 8.250 nan 0.000 0.452 157 A N 1.408 124.266 122.820 0.063 0.000 1.854 157 A HA -0.084 4.300 4.320 0.106 0.000 0.214 157 A C 2.109 179.739 177.584 0.076 0.000 1.192 157 A CA 0.964 53.039 52.037 0.062 0.000 0.611 157 A CB -0.578 18.454 19.000 0.053 0.000 0.832 157 A HN 0.123 nan 8.150 nan 0.000 0.442 158 L N -0.429 120.843 121.223 0.083 0.000 2.042 158 L HA -0.232 4.171 4.340 0.106 0.000 0.210 158 L C 2.434 179.394 176.870 0.151 0.000 1.076 158 L CA 1.969 56.868 54.840 0.099 0.000 0.749 158 L CB -0.671 41.446 42.059 0.097 0.000 0.893 158 L HN 0.514 nan 8.230 nan 0.000 0.432 159 D N -0.603 119.905 120.400 0.180 0.000 2.078 159 D HA -0.240 4.464 4.640 0.106 0.000 0.193 159 D C 2.256 178.756 176.300 0.333 0.000 0.990 159 D CA 1.086 55.272 54.000 0.311 0.000 0.827 159 D CB 0.018 40.932 40.800 0.191 0.000 0.975 159 D HN 0.060 nan 8.370 nan 0.000 0.451 160 Q N -0.257 119.658 119.800 0.191 0.000 2.234 160 Q HA -0.121 4.282 4.340 0.106 0.000 0.206 160 Q C 1.981 178.032 176.000 0.085 0.000 0.980 160 Q CA 1.200 57.089 55.803 0.143 0.000 0.869 160 Q CB -0.361 28.431 28.738 0.091 0.000 0.912 160 Q HN 0.423 nan 8.270 nan 0.000 0.436 161 A N -0.466 122.394 122.820 0.068 0.000 2.019 161 A HA -0.068 4.316 4.320 0.106 0.000 0.219 161 A C 1.953 179.494 177.584 -0.072 0.000 1.164 161 A CA 1.494 53.537 52.037 0.010 0.000 0.644 161 A CB -0.041 18.971 19.000 0.021 0.000 0.805 161 A HN 0.249 nan 8.150 nan 0.000 0.449 162 S N -0.742 114.871 115.700 -0.144 0.000 2.575 162 S HA 0.157 4.690 4.470 0.106 0.000 0.237 162 S C 1.207 175.372 174.600 -0.725 0.000 0.975 162 S CA 0.169 58.067 58.200 -0.504 0.000 0.960 162 S CB 0.273 62.973 63.200 -0.834 0.000 0.822 162 S HN 0.573 nan 8.310 nan 0.000 0.472 163 E N 2.796 122.858 120.200 -0.229 0.000 2.097 163 E HA -0.211 4.202 4.350 0.106 0.000 0.196 163 E C 1.622 178.198 176.600 -0.039 0.000 1.000 163 E CA 1.610 58.008 56.400 -0.002 0.000 0.804 163 E CB -0.102 29.652 29.700 0.090 0.000 0.740 163 E HN 0.592 nan 8.360 nan 0.000 0.454 164 E N -0.480 119.666 120.200 -0.091 0.000 2.110 164 E HA -0.160 4.253 4.350 0.106 0.000 0.193 164 E C 2.172 178.729 176.600 -0.071 0.000 0.988 164 E CA 1.191 57.564 56.400 -0.044 0.000 0.804 164 E CB -0.142 29.528 29.700 -0.049 0.000 0.745 164 E HN 0.384 nan 8.360 nan 0.000 0.458 165 I N -0.292 120.141 120.570 -0.228 0.000 2.202 165 I HA -0.237 3.997 4.170 0.106 0.000 0.242 165 I C 2.008 178.192 176.117 0.111 0.000 1.091 165 I CA 1.174 62.352 61.300 -0.204 0.000 1.368 165 I CB -0.392 37.328 38.000 -0.466 0.000 1.058 165 I HN 0.258 nan 8.210 nan 0.000 0.410 166 W N 0.887 122.307 121.300 0.200 0.000 2.342 166 W HA -0.227 4.495 4.660 0.104 0.000 0.297 166 W C 2.419 179.050 176.519 0.187 0.000 1.213 166 W CA 0.494 57.963 57.345 0.207 0.000 1.251 166 W CB -0.682 28.832 29.460 0.092 0.000 1.136 166 W HN 0.172 nan 8.180 nan 0.000 0.526 167 N N 0.670 119.571 118.700 0.336 0.000 2.166 167 N HA -0.179 4.625 4.740 0.106 0.000 0.186 167 N C 1.175 176.786 175.510 0.168 0.000 1.019 167 N CA 1.846 55.060 53.050 0.273 0.000 0.856 167 N CB -0.371 38.260 38.487 0.240 0.000 0.993 167 N HN -0.052 nan 8.380 nan 0.000 0.426 168 D N -0.697 119.745 120.400 0.070 0.000 2.144 168 D HA -0.104 4.599 4.640 0.106 0.000 0.200 168 D C 1.598 177.811 176.300 -0.146 0.000 0.978 168 D CA 0.772 54.707 54.000 -0.107 0.000 0.833 168 D CB -0.364 40.324 40.800 -0.187 0.000 0.961 168 D HN 0.320 nan 8.370 nan 0.000 0.470 169 F N 1.217 121.175 119.950 0.013 0.000 2.134 169 F HA -0.090 4.501 4.527 0.107 0.000 0.299 169 F C 2.576 178.351 175.800 -0.042 0.000 1.097 169 F CA 1.043 59.051 58.000 0.013 0.000 1.264 169 F CB -0.004 39.055 39.000 0.098 0.000 1.001 169 F HN -0.174 nan 8.300 nan 0.000 0.479 170 R N -0.043 120.557 120.500 0.167 0.000 2.096 170 R HA -0.198 4.206 4.340 0.106 0.000 0.235 170 R C 2.120 178.329 176.300 -0.151 0.000 1.127 170 R CA 1.618 57.748 56.100 0.049 0.000 0.968 170 R CB -0.491 29.882 30.300 0.122 0.000 0.861 170 R HN 0.372 nan 8.270 nan 0.000 0.440 171 E N 0.661 120.595 120.200 -0.444 0.000 2.106 171 E HA -0.161 4.253 4.350 0.106 0.000 0.192 171 E C 1.832 178.186 176.600 -0.410 0.000 0.984 171 E CA 1.093 56.947 56.400 -0.911 0.000 0.806 171 E CB 0.012 28.829 29.700 -1.472 0.000 0.750 171 E HN 0.372 nan 8.360 nan 0.000 0.458 172 A N 1.022 123.697 122.820 -0.242 0.000 1.929 172 A HA 0.045 4.429 4.320 0.106 0.000 0.216 172 A C 2.350 179.931 177.584 -0.004 0.000 1.176 172 A CA 1.379 53.349 52.037 -0.111 0.000 0.628 172 A CB -0.545 18.406 19.000 -0.082 0.000 0.816 172 A HN 0.400 nan 8.150 nan 0.000 0.444 173 A N -0.217 122.605 122.820 0.004 0.000 1.930 173 A HA -0.103 4.281 4.320 0.106 0.000 0.217 173 A C 1.960 179.581 177.584 0.062 0.000 1.175 173 A CA 2.016 54.076 52.037 0.038 0.000 0.627 173 A CB -0.402 18.606 19.000 0.015 0.000 0.815 173 A HN 0.491 nan 8.150 nan 0.000 0.443 174 E N 0.363 120.568 120.200 0.009 0.000 2.106 174 E HA -0.023 4.390 4.350 0.106 0.000 0.192 174 E C 1.960 178.611 176.600 0.085 0.000 0.984 174 E CA 1.436 57.859 56.400 0.040 0.000 0.806 174 E CB -0.439 29.261 29.700 0.001 0.000 0.750 174 E HN 0.455 nan 8.360 nan 0.000 0.458 175 A N 0.307 123.163 122.820 0.059 0.000 1.898 175 A HA -0.213 4.170 4.320 0.106 0.000 0.216 175 A C 2.276 179.969 177.584 0.182 0.000 1.181 175 A CA 1.698 53.789 52.037 0.091 0.000 0.620 175 A CB -0.939 18.085 19.000 0.040 0.000 0.819 175 A HN 0.473 nan 8.150 nan 0.000 0.442 176 H N -0.066 119.076 119.070 0.120 0.000 2.353 176 H HA -0.029 4.591 4.556 0.107 0.000 0.300 176 H C 2.305 177.772 175.328 0.231 0.000 1.090 176 H CA 1.786 57.949 56.048 0.192 0.000 1.327 176 H CB -0.047 29.714 29.762 -0.002 0.000 1.383 176 H HN 0.459 nan 8.280 nan 0.000 0.508 177 R N 0.164 120.833 120.500 0.282 0.000 2.073 177 R HA -0.112 4.291 4.340 0.106 0.000 0.234 177 R C 2.654 179.048 176.300 0.158 0.000 1.134 177 R CA 1.527 57.739 56.100 0.186 0.000 0.952 177 R CB -0.071 30.288 30.300 0.098 0.000 0.850 177 R HN 0.508 nan 8.270 nan 0.000 0.433 178 Q N -0.120 119.770 119.800 0.149 0.000 2.119 178 Q HA -0.102 4.302 4.340 0.106 0.000 0.201 178 Q C 2.182 178.279 176.000 0.161 0.000 0.972 178 Q CA 1.227 57.109 55.803 0.132 0.000 0.847 178 Q CB 0.105 28.908 28.738 0.109 0.000 0.903 178 Q HN 0.173 nan 8.270 nan 0.000 0.433 179 V N 1.883 121.907 119.914 0.182 0.000 2.307 179 V HA -0.277 3.906 4.120 0.106 0.000 0.245 179 V C 2.446 178.649 176.094 0.182 0.000 1.045 179 V CA 2.202 64.615 62.300 0.189 0.000 1.024 179 V CB -0.675 31.220 31.823 0.120 0.000 0.651 179 V HN 0.445 nan 8.190 nan 0.000 0.449 180 R N 0.974 121.611 120.500 0.228 0.000 2.115 180 R HA -0.186 4.217 4.340 0.106 0.000 0.230 180 R C 2.239 178.547 176.300 0.013 0.000 1.111 180 R CA 1.919 58.133 56.100 0.190 0.000 0.976 180 R CB -0.511 30.000 30.300 0.351 0.000 0.870 180 R HN 0.434 nan 8.270 nan 0.000 0.445 181 K N 0.219 120.654 120.400 0.059 0.000 2.057 181 K HA -0.227 4.156 4.320 0.106 0.000 0.207 181 K C 2.049 178.681 176.600 0.054 0.000 1.049 181 K CA 1.465 57.769 56.287 0.027 0.000 0.931 181 K CB -0.332 32.209 32.500 0.068 0.000 0.714 181 K HN 0.233 nan 8.250 nan 0.000 0.440 182 Y N 1.338 121.633 120.300 -0.008 0.000 2.114 182 Y HA -0.224 4.389 4.550 0.106 0.000 0.284 182 Y C 1.853 177.633 175.900 -0.199 0.000 1.143 182 Y CA 1.437 59.561 58.100 0.041 0.000 1.135 182 Y CB -0.602 37.952 38.460 0.156 0.000 0.980 182 Y HN -0.159 nan 8.280 nan 0.000 0.499 183 V N 1.006 120.646 119.914 -0.458 0.000 2.332 183 V HA -0.400 3.784 4.120 0.106 0.000 0.248 183 V C 2.486 177.965 176.094 -1.025 0.000 1.055 183 V CA 2.459 64.080 62.300 -1.132 0.000 1.038 183 V CB -0.757 30.758 31.823 -0.513 0.000 0.651 183 V HN 0.494 nan 8.190 nan 0.000 0.450 184 M N 0.666 119.995 119.600 -0.451 0.000 2.279 184 M HA -0.143 4.401 4.480 0.106 0.000 0.264 184 M C 2.346 178.506 176.300 -0.233 0.000 1.062 184 M CA 1.999 57.135 55.300 -0.273 0.000 1.099 184 M CB -0.605 31.881 32.600 -0.189 0.000 1.394 184 M HN 0.606 nan 8.290 nan 0.000 0.426 185 S N 0.236 115.780 115.700 -0.260 0.000 2.436 185 S HA -0.093 4.440 4.470 0.106 0.000 0.228 185 S C 1.542 176.146 174.600 0.006 0.000 1.014 185 S CA 0.561 58.718 58.200 -0.072 0.000 0.950 185 S CB -0.517 62.713 63.200 0.049 0.000 0.784 185 S HN 0.814 nan 8.310 nan 0.000 0.504 186 W N 0.267 121.533 121.300 -0.058 0.000 2.868 186 W HA 0.504 5.228 4.660 0.106 0.000 0.320 186 W C 0.359 176.883 176.519 0.007 0.000 1.076 186 W CA -0.938 56.380 57.345 -0.046 0.000 1.576 186 W CB -0.317 29.065 29.460 -0.130 0.000 1.030 186 W HN 0.113 nan 8.180 nan 0.000 0.558 187 I N 4.304 124.788 120.570 -0.144 0.000 2.662 187 I HA 0.015 4.249 4.170 0.106 0.000 0.285 187 I C -0.291 176.014 176.117 0.312 0.000 1.161 187 I CA 1.099 62.457 61.300 0.095 0.000 1.415 187 I CB 0.380 38.294 38.000 -0.145 0.000 1.385 187 I HN -0.211 nan 8.210 nan 0.000 0.552 188 K N 8.387 128.942 120.400 0.259 0.000 2.532 188 K HA 0.517 4.901 4.320 0.106 0.000 0.265 188 K C -2.665 173.828 176.600 -0.179 0.000 0.948 188 K CA -1.645 54.621 56.287 -0.033 0.000 0.842 188 K CB 1.807 34.304 32.500 -0.004 0.000 1.392 188 K HN 0.287 nan 8.250 nan 0.000 0.436 189 P HA 0.067 nan 4.420 nan 0.000 0.269 189 P C 0.560 177.797 177.300 -0.105 0.000 1.215 189 P CA 0.665 63.604 63.100 -0.270 0.000 0.780 189 P CB 0.676 32.175 31.700 -0.335 0.000 0.898 190 G N 0.940 109.725 108.800 -0.024 0.000 2.339 190 G HA2 -0.194 3.830 3.960 0.106 0.000 0.209 190 G HA3 -0.194 3.830 3.960 0.106 0.000 0.209 190 G C 0.181 175.097 174.900 0.027 0.000 1.015 190 G CA -0.206 44.893 45.100 -0.001 0.000 0.635 190 G HN 0.469 nan 8.290 nan 0.000 0.499 191 M N 2.675 122.304 119.600 0.048 0.000 2.242 191 M HA 0.452 4.995 4.480 0.106 0.000 0.344 191 M C 1.274 177.624 176.300 0.084 0.000 1.140 191 M CA 0.400 55.744 55.300 0.074 0.000 1.160 191 M CB 0.992 33.669 32.600 0.127 0.000 1.491 191 M HN 0.451 nan 8.290 nan 0.000 0.459 192 T N -0.531 114.069 114.554 0.077 0.000 2.882 192 T HA 0.230 4.644 4.350 0.106 0.000 0.287 192 T C 1.192 175.959 174.700 0.112 0.000 1.014 192 T CA -0.955 61.196 62.100 0.086 0.000 1.049 192 T CB 0.847 69.758 68.868 0.070 0.000 1.001 192 T HN 0.564 nan 8.240 nan 0.000 0.525 193 M N 0.983 120.662 119.600 0.131 0.000 2.213 193 M HA 0.043 4.587 4.480 0.106 0.000 0.263 193 M C 2.152 178.520 176.300 0.115 0.000 1.062 193 M CA 1.192 56.583 55.300 0.152 0.000 1.105 193 M CB -1.497 31.239 32.600 0.226 0.000 1.385 193 M HN 0.688 nan 8.290 nan 0.000 0.417 194 I N -0.030 120.596 120.570 0.094 0.000 2.179 194 I HA -0.281 3.953 4.170 0.106 0.000 0.242 194 I C 2.245 178.407 176.117 0.075 0.000 1.088 194 I CA 1.263 62.608 61.300 0.074 0.000 1.357 194 I CB -0.412 37.628 38.000 0.066 0.000 1.051 194 I HN 0.358 nan 8.210 nan 0.000 0.409 195 E N 0.923 121.163 120.200 0.068 0.000 2.118 195 E HA -0.230 4.184 4.350 0.106 0.000 0.195 195 E C 2.244 178.881 176.600 0.061 0.000 0.992 195 E CA 1.367 57.791 56.400 0.039 0.000 0.804 195 E CB -0.096 29.618 29.700 0.024 0.000 0.741 195 E HN 0.496 nan 8.360 nan 0.000 0.458 196 I N 0.421 121.080 120.570 0.149 0.000 2.179 196 I HA -0.315 3.919 4.170 0.106 0.000 0.242 196 I C 2.415 178.685 176.117 0.256 0.000 1.088 196 I CA 0.755 62.230 61.300 0.291 0.000 1.357 196 I CB -0.268 37.895 38.000 0.272 0.000 1.051 196 I HN 0.254 nan 8.210 nan 0.000 0.409 197 C N 0.558 119.952 119.300 0.156 0.000 2.440 197 C HA -0.086 4.438 4.460 0.106 0.000 0.278 197 C C 2.720 177.796 174.990 0.144 0.000 1.295 197 C CA 0.478 59.575 59.018 0.132 0.000 1.738 197 C CB -0.933 26.858 27.740 0.086 0.000 1.987 197 C HN 0.479 nan 8.230 nan 0.000 0.492 198 E N 1.100 121.369 120.200 0.116 0.000 2.051 198 E HA -0.217 4.197 4.350 0.106 0.000 0.192 198 E C 2.062 178.705 176.600 0.072 0.000 0.991 198 E CA 1.039 57.497 56.400 0.096 0.000 0.799 198 E CB -0.424 29.313 29.700 0.061 0.000 0.748 198 E HN 0.639 nan 8.360 nan 0.000 0.449 199 K N 0.892 121.310 120.400 0.031 0.000 2.097 199 K HA -0.077 4.306 4.320 0.106 0.000 0.205 199 K C 2.356 179.072 176.600 0.193 0.000 1.050 199 K CA 0.542 56.811 56.287 -0.029 0.000 0.938 199 K CB -0.083 32.146 32.500 -0.451 0.000 0.718 199 K HN 0.048 nan 8.250 nan 0.000 0.442 200 L N 1.026 122.417 121.223 0.280 0.000 2.005 200 L HA -0.174 4.229 4.340 0.106 0.000 0.207 200 L C 1.882 178.811 176.870 0.098 0.000 1.072 200 L CA 1.609 56.586 54.840 0.228 0.000 0.744 200 L CB -0.149 41.946 42.059 0.059 0.000 0.895 200 L HN 0.218 nan 8.230 nan 0.000 0.433 201 E N -0.189 120.072 120.200 0.102 0.000 2.110 201 E HA -0.236 4.178 4.350 0.106 0.000 0.193 201 E C 1.725 178.358 176.600 0.055 0.000 0.988 201 E CA 1.318 57.775 56.400 0.096 0.000 0.804 201 E CB -0.072 29.740 29.700 0.186 0.000 0.745 201 E HN 0.540 nan 8.360 nan 0.000 0.458 202 D N 0.141 120.580 120.400 0.065 0.000 2.123 202 D HA -0.165 4.538 4.640 0.106 0.000 0.196 202 D C 1.958 178.274 176.300 0.028 0.000 0.992 202 D CA 0.791 54.811 54.000 0.034 0.000 0.833 202 D CB -0.491 40.329 40.800 0.034 0.000 0.954 202 D HN 0.206 nan 8.370 nan 0.000 0.455 203 C N -0.224 119.120 119.300 0.073 0.000 2.457 203 C HA -0.011 4.513 4.460 0.106 0.000 0.278 203 C C 2.961 177.963 174.990 0.020 0.000 1.309 203 C CA 1.192 60.231 59.018 0.035 0.000 1.735 203 C CB -0.925 26.885 27.740 0.117 0.000 1.992 203 C HN 0.233 nan 8.230 nan 0.000 0.493 204 S N -0.003 115.718 115.700 0.034 0.000 2.356 204 S HA -0.144 4.389 4.470 0.106 0.000 0.223 204 S C 2.113 176.715 174.600 0.003 0.000 1.032 204 S CA 1.392 59.614 58.200 0.036 0.000 1.005 204 S CB -0.397 62.836 63.200 0.055 0.000 0.867 204 S HN 0.727 nan 8.310 nan 0.000 0.449 205 R N 0.311 120.797 120.500 -0.023 0.000 2.096 205 R HA -0.058 4.345 4.340 0.106 0.000 0.235 205 R C 2.442 178.714 176.300 -0.046 0.000 1.127 205 R CA 1.503 57.569 56.100 -0.057 0.000 0.968 205 R CB -0.214 30.042 30.300 -0.075 0.000 0.861 205 R HN 0.248 nan 8.270 nan 0.000 0.440 206 K N 0.852 121.232 120.400 -0.032 0.000 1.984 206 K HA -0.028 4.356 4.320 0.106 0.000 0.209 206 K C 1.923 178.509 176.600 -0.023 0.000 1.046 206 K CA 1.155 57.423 56.287 -0.031 0.000 0.934 206 K CB -0.146 32.331 32.500 -0.037 0.000 0.717 206 K HN 0.045 nan 8.250 nan 0.000 0.438 207 L N 0.147 121.362 121.223 -0.014 0.000 2.201 207 L HA -0.087 4.317 4.340 0.106 0.000 0.212 207 L C 2.025 178.890 176.870 -0.009 0.000 1.105 207 L CA 0.523 55.365 54.840 0.003 0.000 0.775 207 L CB -0.275 41.797 42.059 0.022 0.000 0.913 207 L HN 0.190 nan 8.230 nan 0.000 0.440 208 I N 0.122 120.673 120.570 -0.031 0.000 3.728 208 I HA -0.040 4.193 4.170 0.106 0.000 0.307 208 I C 1.144 177.210 176.117 -0.084 0.000 1.276 208 I CA 0.161 61.416 61.300 -0.074 0.000 1.285 208 I CB -0.349 37.593 38.000 -0.097 0.000 1.038 208 I HN 0.122 nan 8.210 nan 0.000 0.445 209 K N 2.404 122.771 120.400 -0.055 0.000 3.689 209 K HA -0.264 4.119 4.320 0.106 0.000 0.276 209 K C 0.161 176.719 176.600 -0.069 0.000 0.932 209 K CA 0.502 56.761 56.287 -0.047 0.000 0.758 209 K CB -1.159 31.326 32.500 -0.026 0.000 1.500 209 K HN 0.557 nan 8.250 nan 0.000 0.448 210 E N 1.425 121.576 120.200 -0.081 0.000 2.765 210 E HA -0.172 4.241 4.350 0.106 0.000 0.256 210 E C -0.363 176.194 176.600 -0.072 0.000 0.935 210 E CA 0.646 56.989 56.400 -0.095 0.000 0.954 210 E CB 0.263 29.903 29.700 -0.100 0.000 0.908 210 E HN 0.474 nan 8.360 nan 0.000 0.500 211 N N 4.019 122.680 118.700 -0.065 0.000 2.725 211 N HA 0.198 5.001 4.740 0.106 0.000 0.248 211 N C 0.164 175.663 175.510 -0.019 0.000 1.402 211 N CA 0.151 53.177 53.050 -0.040 0.000 0.766 211 N CB 0.319 38.789 38.487 -0.030 0.000 1.223 211 N HN 0.778 nan 8.380 nan 0.000 0.515 212 G N 1.771 110.553 108.800 -0.030 0.000 2.634 212 G HA2 -0.339 3.684 3.960 0.106 0.000 0.309 212 G HA3 -0.339 3.684 3.960 0.106 0.000 0.309 212 G C 0.566 175.500 174.900 0.055 0.000 1.265 212 G CA 0.432 45.520 45.100 -0.021 0.000 0.998 212 G HN 0.417 nan 8.290 nan 0.000 0.551 213 L N 1.125 122.398 121.223 0.082 0.000 2.591 213 L HA 0.180 4.584 4.340 0.106 0.000 0.228 213 L C 2.280 179.373 176.870 0.372 0.000 1.133 213 L CA 0.750 55.722 54.840 0.220 0.000 0.880 213 L CB -0.337 41.759 42.059 0.061 0.000 1.033 213 L HN 0.507 nan 8.230 nan 0.000 0.450 214 N N 0.117 118.940 118.700 0.204 0.000 2.416 214 N HA 0.169 4.972 4.740 0.106 0.000 0.177 214 N C 0.313 175.863 175.510 0.066 0.000 1.036 214 N CA 0.416 53.563 53.050 0.161 0.000 0.901 214 N CB 0.395 38.921 38.487 0.066 0.000 0.976 214 N HN 0.251 nan 8.380 nan 0.000 0.444 215 A N -0.373 122.420 122.820 -0.045 0.000 2.565 215 A HA 0.708 5.091 4.320 0.106 0.000 0.298 215 A C -0.406 176.952 177.584 -0.377 0.000 1.062 215 A CA -0.184 51.648 52.037 -0.342 0.000 0.723 215 A CB 0.842 19.723 19.000 -0.198 0.000 1.282 215 A HN 0.203 nan 8.150 nan 0.000 0.400 216 G N -0.080 108.330 108.800 -0.649 0.000 2.360 216 G HA2 0.502 4.525 3.960 0.106 0.000 0.276 216 G HA3 0.502 4.525 3.960 0.106 0.000 0.276 216 G C -1.506 173.300 174.900 -0.156 0.000 1.256 216 G CA -0.608 44.328 45.100 -0.273 0.000 0.890 216 G HN 1.108 nan 8.290 nan 0.000 0.486 217 L N 1.355 122.576 121.223 -0.003 0.000 2.290 217 L HA 0.513 4.917 4.340 0.106 0.000 0.284 217 L C 1.733 178.779 176.870 0.292 0.000 1.078 217 L CA -0.119 54.774 54.840 0.089 0.000 0.815 217 L CB 1.356 43.408 42.059 -0.013 0.000 1.162 217 L HN 0.798 nan 8.230 nan 0.000 0.435 218 A N 4.805 127.753 122.820 0.213 0.000 1.968 218 A HA 0.110 4.493 4.320 0.106 0.000 0.217 218 A C 0.519 178.330 177.584 0.378 0.000 1.169 218 A CA 1.078 53.275 52.037 0.266 0.000 0.638 218 A CB -0.140 18.961 19.000 0.168 0.000 0.812 218 A HN 0.732 nan 8.150 nan 0.000 0.446 219 F N -5.461 114.716 119.950 0.379 0.000 2.773 219 F HA 0.657 5.247 4.527 0.105 0.000 0.314 219 F C -3.459 172.481 175.800 0.234 0.000 1.160 219 F CA -2.921 55.230 58.000 0.252 0.000 0.920 219 F CB 0.219 39.278 39.000 0.099 0.000 1.323 219 F HN -0.317 nan 8.300 nan 0.000 0.457 220 P HA 0.144 nan 4.420 nan 0.000 0.269 220 P C -0.599 176.753 177.300 0.086 0.000 1.217 220 P CA -0.058 62.748 63.100 -0.490 0.000 0.783 220 P CB 0.520 31.582 31.700 -1.064 0.000 0.898 221 T N 1.731 116.320 114.554 0.059 0.000 2.738 221 T HA 0.342 4.755 4.350 0.106 0.000 0.294 221 T C 0.771 175.564 174.700 0.156 0.000 0.914 221 T CA -0.205 62.014 62.100 0.197 0.000 1.052 221 T CB -0.314 68.641 68.868 0.145 0.000 0.897 221 T HN 0.473 nan 8.240 nan 0.000 0.522 222 G N 1.157 110.115 108.800 0.264 0.000 2.403 222 G HA2 0.397 4.421 3.960 0.106 0.000 0.259 222 G HA3 0.397 4.421 3.960 0.106 0.000 0.259 222 G C 0.639 175.607 174.900 0.113 0.000 1.244 222 G CA -0.755 44.465 45.100 0.199 0.000 0.849 222 G HN 0.978 nan 8.290 nan 0.000 0.532 223 C N 0.428 119.797 119.300 0.115 0.000 3.214 223 C HA 0.515 5.039 4.460 0.106 0.000 0.261 223 C C 0.596 175.719 174.990 0.223 0.000 2.279 223 C CA -1.198 57.887 59.018 0.111 0.000 1.606 223 C CB -1.224 26.585 27.740 0.114 0.000 3.251 223 C HN 0.535 nan 8.230 nan 0.000 0.443 224 S N 1.825 117.638 115.700 0.188 0.000 2.558 224 S HA 0.356 4.889 4.470 0.106 0.000 0.293 224 S C -0.052 174.532 174.600 -0.027 0.000 1.292 224 S CA 0.446 58.718 58.200 0.120 0.000 1.063 224 S CB 0.293 63.505 63.200 0.020 0.000 0.831 224 S HN 0.650 nan 8.310 nan 0.000 0.499 225 L N 3.654 124.803 121.223 -0.123 0.000 2.334 225 L HA 0.445 4.849 4.340 0.106 0.000 0.276 225 L C 0.934 177.717 176.870 -0.145 0.000 1.014 225 L CA -0.943 53.817 54.840 -0.134 0.000 0.815 225 L CB 0.830 42.802 42.059 -0.144 0.000 1.268 225 L HN 0.660 nan 8.230 nan 0.000 0.428 226 N N 2.386 121.016 118.700 -0.117 0.000 1.414 226 N HA -0.355 4.449 4.740 0.106 0.000 0.142 226 N C 1.006 176.435 175.510 -0.135 0.000 0.587 226 N CA 2.199 55.197 53.050 -0.087 0.000 1.068 226 N CB -0.971 37.481 38.487 -0.058 0.000 1.317 226 N HN 0.960 nan 8.380 nan 0.000 0.463 227 N N 1.894 120.484 118.700 -0.182 0.000 2.453 227 N HA -0.052 4.752 4.740 0.106 0.000 0.183 227 N C 0.226 175.613 175.510 -0.205 0.000 1.041 227 N CA 0.882 53.810 53.050 -0.203 0.000 0.900 227 N CB -0.573 37.791 38.487 -0.205 0.000 0.961 227 N HN 0.458 nan 8.380 nan 0.000 0.443 228 c N 0.974 119.453 118.600 -0.203 0.000 2.415 228 c HA 0.611 5.244 4.570 0.106 0.000 0.369 228 c C 1.722 175.697 174.090 -0.193 0.000 1.279 228 c CA -0.488 55.708 56.329 -0.221 0.000 1.886 228 c CB 0.313 42.692 42.510 -0.218 0.000 2.468 228 c HN 0.529 nan 8.230 nan 0.000 0.553 229 A N 2.579 125.251 122.820 -0.245 0.000 2.063 229 A HA 0.668 5.052 4.320 0.106 0.000 0.211 229 A C 0.867 178.336 177.584 -0.193 0.000 1.177 229 A CA 0.975 52.879 52.037 -0.221 0.000 0.759 229 A CB 0.048 18.806 19.000 -0.404 0.000 0.857 229 A HN 1.202 nan 8.150 nan 0.000 0.468 230 A N -2.995 119.639 122.820 -0.311 0.000 2.586 230 A HA 0.583 4.967 4.320 0.106 0.000 0.290 230 A C 0.060 177.466 177.584 -0.297 0.000 1.086 230 A CA 0.126 51.983 52.037 -0.300 0.000 0.665 230 A CB -0.209 18.473 19.000 -0.530 0.000 1.279 230 A HN 0.747 nan 8.150 nan 0.000 0.423 231 H N -2.372 116.509 119.070 -0.314 0.000 2.992 231 H HA -0.224 4.396 4.556 0.106 0.000 0.266 231 H C -0.613 174.362 175.328 -0.589 0.000 1.200 231 H CA 1.338 56.959 56.048 -0.713 0.000 1.135 231 H CB -1.560 27.855 29.762 -0.578 0.000 1.282 231 H HN 0.797 nan 8.280 nan 0.000 0.351 232 Y N 0.921 121.118 120.300 -0.171 0.000 2.335 232 Y HA 0.537 5.151 4.550 0.106 0.000 0.338 232 Y C -0.325 175.646 175.900 0.118 0.000 0.977 232 Y CA -0.227 57.857 58.100 -0.028 0.000 1.114 232 Y CB 2.092 40.523 38.460 -0.047 0.000 1.182 232 Y HN 0.130 nan 8.280 nan 0.000 0.463 233 T N 8.521 122.594 114.554 -0.801 0.000 2.956 233 T HA 0.415 4.828 4.350 0.106 0.000 0.312 233 T C -3.138 171.058 174.700 -0.840 0.000 1.151 233 T CA -1.861 59.810 62.100 -0.716 0.000 1.024 233 T CB 1.565 70.260 68.868 -0.290 0.000 1.140 233 T HN 0.530 nan 8.240 nan 0.000 0.473 234 P HA 0.262 nan 4.420 nan 0.000 0.271 234 P C -0.692 176.548 177.300 -0.100 0.000 1.218 234 P CA -0.354 62.610 63.100 -0.227 0.000 0.780 234 P CB 0.648 32.329 31.700 -0.031 0.000 0.901 235 N N 0.133 118.832 118.700 -0.003 0.000 2.478 235 N HA 0.378 5.181 4.740 0.106 0.000 0.275 235 N C -0.091 175.456 175.510 0.061 0.000 1.221 235 N CA -0.567 52.507 53.050 0.040 0.000 0.979 235 N CB 0.578 39.112 38.487 0.078 0.000 1.202 235 N HN 0.430 nan 8.380 nan 0.000 0.564 236 A N -0.543 122.325 122.820 0.080 0.000 2.565 236 A HA 0.396 4.779 4.320 0.106 0.000 0.237 236 A C 1.315 178.938 177.584 0.064 0.000 1.053 236 A CA 0.894 52.977 52.037 0.077 0.000 0.755 236 A CB -0.891 18.162 19.000 0.087 0.000 0.980 236 A HN 0.959 nan 8.150 nan 0.000 0.506 237 G N 1.330 110.166 108.800 0.060 0.000 2.199 237 G HA2 -0.230 3.793 3.960 0.106 0.000 0.254 237 G HA3 -0.230 3.793 3.960 0.106 0.000 0.254 237 G C 0.187 175.123 174.900 0.060 0.000 0.982 237 G CA 0.442 45.574 45.100 0.053 0.000 0.632 237 G HN 1.069 nan 8.290 nan 0.000 0.529 238 D N 1.702 122.147 120.400 0.074 0.000 2.363 238 D HA 0.337 5.040 4.640 0.106 0.000 0.263 238 D C 1.855 178.207 176.300 0.086 0.000 1.258 238 D CA 0.894 54.950 54.000 0.094 0.000 0.907 238 D CB 0.670 41.548 40.800 0.130 0.000 1.107 238 D HN 0.387 nan 8.370 nan 0.000 0.495 239 T N -0.046 114.552 114.554 0.073 0.000 3.188 239 T HA 0.043 4.457 4.350 0.106 0.000 0.250 239 T C 0.786 175.526 174.700 0.066 0.000 1.077 239 T CA -0.429 61.708 62.100 0.062 0.000 0.967 239 T CB -0.299 68.597 68.868 0.046 0.000 1.006 239 T HN 0.204 nan 8.240 nan 0.000 0.552 240 T N 2.690 117.295 114.554 0.085 0.000 2.908 240 T HA 0.315 4.729 4.350 0.106 0.000 0.301 240 T C -0.051 174.699 174.700 0.083 0.000 1.019 240 T CA -0.146 62.002 62.100 0.080 0.000 1.152 240 T CB 0.743 69.671 68.868 0.101 0.000 0.966 240 T HN 0.160 nan 8.240 nan 0.000 0.540 241 V N 4.602 124.555 119.914 0.065 0.000 2.555 241 V HA 0.346 4.530 4.120 0.106 0.000 0.302 241 V C 0.051 176.188 176.094 0.070 0.000 1.038 241 V CA -1.043 61.297 62.300 0.066 0.000 0.887 241 V CB 1.831 33.684 31.823 0.050 0.000 0.991 241 V HN 0.707 nan 8.190 nan 0.000 0.434 242 L N 5.444 126.719 121.223 0.086 0.000 2.455 242 L HA 0.287 4.690 4.340 0.106 0.000 0.272 242 L C 0.157 177.075 176.870 0.080 0.000 1.174 242 L CA 0.857 55.760 54.840 0.104 0.000 0.869 242 L CB 0.456 42.602 42.059 0.145 0.000 1.130 242 L HN 0.631 nan 8.230 nan 0.000 0.474 243 Q N 3.146 123.008 119.800 0.104 0.000 2.297 243 Q HA 0.082 4.486 4.340 0.106 0.000 0.269 243 Q C 0.211 176.308 176.000 0.162 0.000 1.051 243 Q CA -0.511 55.359 55.803 0.111 0.000 0.869 243 Q CB 0.902 29.710 28.738 0.116 0.000 1.346 243 Q HN 0.733 nan 8.270 nan 0.000 0.457 244 Y N 1.598 121.924 120.300 0.044 0.000 2.207 244 Y HA -0.207 4.407 4.550 0.106 0.000 0.287 244 Y C 0.881 176.936 175.900 0.257 0.000 1.156 244 Y CA 2.114 60.268 58.100 0.089 0.000 1.182 244 Y CB 0.396 38.878 38.460 0.037 0.000 0.979 244 Y HN 0.570 nan 8.280 nan 0.000 0.521 245 D N 0.241 120.717 120.400 0.127 0.000 2.328 245 D HA -0.004 4.699 4.640 0.106 0.000 0.226 245 D C -0.352 176.069 176.300 0.202 0.000 1.066 245 D CA 0.308 54.384 54.000 0.127 0.000 0.861 245 D CB -0.179 40.739 40.800 0.196 0.000 0.912 245 D HN 0.356 nan 8.370 nan 0.000 0.521 246 D N 0.712 121.200 120.400 0.146 0.000 2.341 246 D HA 0.166 4.869 4.640 0.106 0.000 0.245 246 D C 0.174 176.408 176.300 -0.109 0.000 1.106 246 D CA -0.105 53.930 54.000 0.059 0.000 0.905 246 D CB 1.735 42.592 40.800 0.093 0.000 1.202 246 D HN 0.051 nan 8.370 nan 0.000 0.426 247 I N 2.211 122.626 120.570 -0.258 0.000 2.405 247 I HA 0.184 4.417 4.170 0.106 0.000 0.280 247 I C -1.046 174.918 176.117 -0.255 0.000 1.027 247 I CA -0.522 60.523 61.300 -0.425 0.000 1.161 247 I CB 0.462 38.028 38.000 -0.724 0.000 1.300 247 I HN 0.270 nan 8.210 nan 0.000 0.463 248 C N 7.551 126.716 119.300 -0.225 0.000 2.295 248 C HA 0.516 5.039 4.460 0.106 0.000 0.331 248 C C -0.053 174.784 174.990 -0.255 0.000 1.280 248 C CA -0.561 58.353 59.018 -0.173 0.000 1.746 248 C CB 0.093 27.777 27.740 -0.094 0.000 2.328 248 C HN 0.683 nan 8.230 nan 0.000 0.521 249 K N 6.197 126.463 120.400 -0.222 0.000 2.268 249 K HA 0.478 4.862 4.320 0.106 0.000 0.276 249 K C -0.247 176.178 176.600 -0.290 0.000 1.080 249 K CA -0.100 56.006 56.287 -0.301 0.000 0.910 249 K CB 0.274 32.659 32.500 -0.191 0.000 1.163 249 K HN 0.556 nan 8.250 nan 0.000 0.465 250 I N 3.012 123.257 120.570 -0.542 0.000 2.308 250 I HA 0.101 4.335 4.170 0.106 0.000 0.293 250 I C -0.249 175.717 176.117 -0.252 0.000 1.078 250 I CA -0.186 60.836 61.300 -0.462 0.000 1.292 250 I CB 0.624 38.106 38.000 -0.863 0.000 1.423 250 I HN 0.524 nan 8.210 nan 0.000 0.493 251 D N 8.812 129.258 120.400 0.076 0.000 2.440 251 D HA 0.417 5.121 4.640 0.106 0.000 0.252 251 D C -1.047 175.582 176.300 0.547 0.000 1.180 251 D CA -0.247 53.905 54.000 0.253 0.000 0.894 251 D CB 0.796 41.706 40.800 0.183 0.000 1.111 251 D HN 0.256 nan 8.370 nan 0.000 0.544 252 F N 0.814 121.000 119.950 0.395 0.000 2.613 252 F HA 0.910 5.501 4.527 0.107 0.000 0.314 252 F C -0.263 175.528 175.800 -0.015 0.000 1.075 252 F CA -0.985 57.143 58.000 0.213 0.000 0.945 252 F CB 1.674 40.724 39.000 0.083 0.000 1.310 252 F HN 0.206 nan 8.300 nan 0.000 0.467 253 G N 0.044 108.336 108.800 -0.846 0.000 2.574 253 G HA2 0.645 4.669 3.960 0.106 0.000 0.299 253 G HA3 0.645 4.669 3.960 0.106 0.000 0.299 253 G C -1.599 173.150 174.900 -0.252 0.000 1.298 253 G CA -0.744 43.866 45.100 -0.815 0.000 0.952 253 G HN 1.028 nan 8.290 nan 0.000 0.477 254 T N -1.843 112.690 114.554 -0.035 0.000 2.906 254 T HA 0.800 5.213 4.350 0.106 0.000 0.295 254 T C -0.691 174.045 174.700 0.060 0.000 1.075 254 T CA -0.833 61.287 62.100 0.032 0.000 1.005 254 T CB 2.012 70.921 68.868 0.067 0.000 1.136 254 T HN 1.352 nan 8.240 nan 0.000 0.498 255 H N -0.539 118.497 119.070 -0.057 0.000 3.046 255 H HA 0.743 5.363 4.556 0.106 0.000 0.361 255 H C -1.899 173.336 175.328 -0.155 0.000 1.235 255 H CA -1.407 54.565 56.048 -0.126 0.000 1.146 255 H CB 1.185 30.873 29.762 -0.123 0.000 1.859 255 H HN 0.615 nan 8.280 nan 0.000 0.548 256 I N 2.290 122.751 120.570 -0.181 0.000 2.468 256 I HA 0.228 4.462 4.170 0.106 0.000 0.285 256 I C 0.087 176.133 176.117 -0.118 0.000 1.039 256 I CA -0.418 60.764 61.300 -0.198 0.000 1.074 256 I CB 1.090 38.948 38.000 -0.236 0.000 1.228 256 I HN 1.002 nan 8.210 nan 0.000 0.436 257 S N 4.422 120.125 115.700 0.005 0.000 3.614 257 S HA -0.206 4.328 4.470 0.106 0.000 0.360 257 S C 1.324 175.691 174.600 -0.389 0.000 1.023 257 S CA 1.111 59.297 58.200 -0.023 0.000 1.114 257 S CB -1.216 61.956 63.200 -0.046 0.000 0.907 257 S HN 1.424 nan 8.310 nan 0.000 0.470 258 G N 0.023 108.407 108.800 -0.693 0.000 2.184 258 G HA2 -0.332 3.692 3.960 0.106 0.000 0.264 258 G HA3 -0.332 3.692 3.960 0.106 0.000 0.264 258 G C -0.076 174.409 174.900 -0.690 0.000 0.975 258 G CA 0.258 44.455 45.100 -1.504 0.000 0.642 258 G HN 0.567 nan 8.290 nan 0.000 0.536 259 R N 0.606 120.772 120.500 -0.557 0.000 2.308 259 R HA 0.456 4.860 4.340 0.106 0.000 0.325 259 R C 0.705 176.669 176.300 -0.561 0.000 1.161 259 R CA -0.519 55.033 56.100 -0.913 0.000 1.022 259 R CB -0.261 29.172 30.300 -1.445 0.000 1.091 259 R HN 0.452 nan 8.270 nan 0.000 0.497 260 I N 3.701 124.184 120.570 -0.145 0.000 2.474 260 I HA 0.174 4.408 4.170 0.106 0.000 0.287 260 I C 0.525 176.826 176.117 0.305 0.000 1.048 260 I CA -0.311 61.072 61.300 0.137 0.000 1.383 260 I CB 0.879 39.001 38.000 0.203 0.000 1.412 260 I HN 0.167 nan 8.210 nan 0.000 0.531 261 I N 5.306 126.006 120.570 0.217 0.000 2.328 261 I HA 0.193 4.427 4.170 0.106 0.000 0.287 261 I C -0.408 175.802 176.117 0.154 0.000 1.012 261 I CA -0.179 61.215 61.300 0.157 0.000 1.195 261 I CB 1.061 39.087 38.000 0.043 0.000 1.350 261 I HN 0.499 nan 8.210 nan 0.000 0.464 262 D N 6.334 126.857 120.400 0.204 0.000 2.427 262 D HA 0.300 5.003 4.640 0.106 0.000 0.226 262 D C -1.118 175.241 176.300 0.099 0.000 1.076 262 D CA 0.021 54.224 54.000 0.339 0.000 0.849 262 D CB 1.022 42.010 40.800 0.313 0.000 1.052 262 D HN 0.516 nan 8.370 nan 0.000 0.515 263 C N 3.601 122.901 119.300 -0.000 0.000 2.783 263 C HA 0.964 5.487 4.460 0.106 0.000 0.312 263 C C -1.196 173.849 174.990 0.093 0.000 1.182 263 C CA -0.075 58.871 59.018 -0.120 0.000 1.432 263 C CB 0.381 27.757 27.740 -0.607 0.000 1.933 263 C HN 0.746 nan 8.230 nan 0.000 0.473 264 A N 3.727 126.623 122.820 0.127 0.000 2.606 264 A HA 0.985 5.369 4.320 0.106 0.000 0.293 264 A C -1.221 176.307 177.584 -0.094 0.000 1.082 264 A CA -0.441 51.641 52.037 0.075 0.000 0.685 264 A CB 1.110 20.065 19.000 -0.075 0.000 1.284 264 A HN 1.710 nan 8.150 nan 0.000 0.408 265 F N -1.475 118.231 119.950 -0.406 0.000 2.692 265 F HA 0.878 5.468 4.527 0.106 0.000 0.320 265 F C -0.420 174.927 175.800 -0.756 0.000 1.123 265 F CA -0.811 56.671 58.000 -0.863 0.000 0.961 265 F CB 1.406 39.924 39.000 -0.804 0.000 1.383 265 F HN 0.391 nan 8.300 nan 0.000 0.483 266 T N 1.751 115.825 114.554 -0.800 0.000 2.797 266 T HA 0.631 5.044 4.350 0.106 0.000 0.279 266 T C -0.931 173.629 174.700 -0.233 0.000 0.991 266 T CA -0.599 61.161 62.100 -0.566 0.000 0.979 266 T CB 1.711 70.215 68.868 -0.607 0.000 0.943 266 T HN 0.565 nan 8.240 nan 0.000 0.444 267 V N 3.997 123.741 119.914 -0.284 0.000 2.435 267 V HA 0.798 4.981 4.120 0.106 0.000 0.290 267 V C 0.403 176.229 176.094 -0.447 0.000 1.030 267 V CA -0.592 61.536 62.300 -0.287 0.000 0.881 267 V CB 1.612 33.275 31.823 -0.268 0.000 0.983 267 V HN 1.163 nan 8.190 nan 0.000 0.445 268 T N 0.457 114.669 114.554 -0.570 0.000 2.843 268 T HA 0.677 5.091 4.350 0.106 0.000 0.302 268 T C -0.344 173.880 174.700 -0.794 0.000 1.232 268 T CA -0.406 61.361 62.100 -0.555 0.000 1.009 268 T CB 1.774 70.522 68.868 -0.201 0.000 1.254 268 T HN 0.190 nan 8.240 nan 0.000 0.504 269 F N -0.582 119.303 119.950 -0.109 0.000 2.834 269 F HA 0.442 5.033 4.527 0.106 0.000 0.332 269 F C 0.945 176.587 175.800 -0.263 0.000 1.056 269 F CA -0.768 57.153 58.000 -0.132 0.000 1.178 269 F CB 0.602 39.536 39.000 -0.110 0.000 1.037 269 F HN 0.445 nan 8.300 nan 0.000 0.580 270 N N 3.333 121.878 118.700 -0.259 0.000 2.422 270 N HA 0.194 4.998 4.740 0.106 0.000 0.266 270 N C -1.873 173.581 175.510 -0.093 0.000 1.007 270 N CA -2.217 50.676 53.050 -0.261 0.000 0.941 270 N CB 1.594 39.834 38.487 -0.411 0.000 1.115 270 N HN -0.119 nan 8.380 nan 0.000 0.492 271 P HA -0.150 nan 4.420 nan 0.000 0.229 271 P C 0.728 177.974 177.300 -0.090 0.000 1.150 271 P CA 0.940 64.025 63.100 -0.025 0.000 0.765 271 P CB 0.177 31.886 31.700 0.015 0.000 0.783 272 K N -0.402 119.865 120.400 -0.222 0.000 2.362 272 K HA -0.138 4.246 4.320 0.106 0.000 0.200 272 K C 1.161 177.542 176.600 -0.364 0.000 1.046 272 K CA 1.110 57.203 56.287 -0.324 0.000 0.952 272 K CB -0.824 31.396 32.500 -0.466 0.000 0.753 272 K HN 0.193 nan 8.250 nan 0.000 0.466 273 Y N 1.389 121.608 120.300 -0.134 0.000 2.466 273 Y HA 0.065 4.679 4.550 0.106 0.000 0.272 273 Y C 1.217 177.067 175.900 -0.085 0.000 1.169 273 Y CA -0.441 57.572 58.100 -0.145 0.000 1.285 273 Y CB 0.184 38.528 38.460 -0.192 0.000 1.078 273 Y HN 0.045 nan 8.280 nan 0.000 0.523 274 D N 0.291 120.724 120.400 0.054 0.000 2.126 274 D HA -0.221 4.482 4.640 0.106 0.000 0.190 274 D C 2.279 178.601 176.300 0.037 0.000 1.001 274 D CA 2.481 56.505 54.000 0.040 0.000 0.841 274 D CB -0.630 40.183 40.800 0.022 0.000 0.949 274 D HN 0.403 nan 8.370 nan 0.000 0.446 275 T N -0.764 113.818 114.554 0.046 0.000 2.867 275 T HA -0.139 4.275 4.350 0.106 0.000 0.268 275 T C 2.027 176.738 174.700 0.019 0.000 1.057 275 T CA 0.827 62.968 62.100 0.069 0.000 1.136 275 T CB -0.507 68.432 68.868 0.118 0.000 0.874 275 T HN 0.082 nan 8.240 nan 0.000 0.466 276 L N 0.453 121.696 121.223 0.034 0.000 2.046 276 L HA 0.144 4.548 4.340 0.106 0.000 0.208 276 L C 2.160 179.015 176.870 -0.025 0.000 1.077 276 L CA 1.489 56.334 54.840 0.009 0.000 0.747 276 L CB -0.997 41.094 42.059 0.053 0.000 0.896 276 L HN 0.176 nan 8.230 nan 0.000 0.432 277 L N -0.285 120.951 121.223 0.022 0.000 2.093 277 L HA -0.151 4.253 4.340 0.106 0.000 0.208 277 L C 2.546 179.402 176.870 -0.024 0.000 1.085 277 L CA 1.712 56.617 54.840 0.108 0.000 0.755 277 L CB -1.022 41.128 42.059 0.152 0.000 0.904 277 L HN 0.287 nan 8.230 nan 0.000 0.435 278 K N 0.141 120.468 120.400 -0.122 0.000 2.057 278 K HA -0.112 4.272 4.320 0.106 0.000 0.207 278 K C 2.061 178.365 176.600 -0.493 0.000 1.049 278 K CA 1.585 57.735 56.287 -0.229 0.000 0.931 278 K CB -0.480 31.966 32.500 -0.090 0.000 0.714 278 K HN 0.221 nan 8.250 nan 0.000 0.440 279 A N 0.025 122.405 122.820 -0.733 0.000 1.883 279 A HA -0.120 4.264 4.320 0.106 0.000 0.217 279 A C 2.315 179.598 177.584 -0.501 0.000 1.186 279 A CA 2.027 53.352 52.037 -1.188 0.000 0.624 279 A CB -0.810 17.710 19.000 -0.800 0.000 0.822 279 A HN 0.130 nan 8.150 nan 0.000 0.444 280 V N 0.140 119.919 119.914 -0.225 0.000 2.453 280 V HA -0.212 3.971 4.120 0.106 0.000 0.247 280 V C 2.482 178.544 176.094 -0.053 0.000 1.048 280 V CA 2.205 64.479 62.300 -0.044 0.000 1.049 280 V CB -0.666 31.219 31.823 0.104 0.000 0.672 280 V HN 0.673 nan 8.190 nan 0.000 0.457 281 K N 0.241 120.476 120.400 -0.275 0.000 2.057 281 K HA -0.253 4.130 4.320 0.106 0.000 0.206 281 K C 1.988 178.412 176.600 -0.293 0.000 1.050 281 K CA 1.927 57.842 56.287 -0.620 0.000 0.935 281 K CB -0.253 31.635 32.500 -1.019 0.000 0.715 281 K HN 0.427 nan 8.250 nan 0.000 0.439 282 D N 0.196 120.454 120.400 -0.237 0.000 2.144 282 D HA -0.090 4.614 4.640 0.106 0.000 0.200 282 D C 1.676 177.945 176.300 -0.051 0.000 0.978 282 D CA 1.317 55.256 54.000 -0.102 0.000 0.833 282 D CB -0.047 40.743 40.800 -0.016 0.000 0.961 282 D HN 0.320 nan 8.370 nan 0.000 0.470 283 A N -0.503 122.277 122.820 -0.068 0.000 1.877 283 A HA -0.159 4.225 4.320 0.106 0.000 0.216 283 A C 2.402 179.976 177.584 -0.016 0.000 1.186 283 A CA 2.302 54.327 52.037 -0.019 0.000 0.620 283 A CB -1.045 17.943 19.000 -0.020 0.000 0.822 283 A HN 0.309 nan 8.150 nan 0.000 0.443 284 T N 0.668 115.207 114.554 -0.025 0.000 2.746 284 T HA -0.125 4.289 4.350 0.106 0.000 0.267 284 T C 1.842 176.547 174.700 0.008 0.000 1.039 284 T CA 1.432 63.532 62.100 -0.000 0.000 1.142 284 T CB -0.405 68.482 68.868 0.033 0.000 0.866 284 T HN 0.492 nan 8.240 nan 0.000 0.444 285 N N 0.769 119.465 118.700 -0.007 0.000 2.223 285 N HA -0.063 4.741 4.740 0.106 0.000 0.185 285 N C 2.004 177.504 175.510 -0.017 0.000 1.016 285 N CA 1.161 54.208 53.050 -0.006 0.000 0.863 285 N CB -0.547 37.925 38.487 -0.025 0.000 0.983 285 N HN 0.350 nan 8.380 nan 0.000 0.429 286 T N 0.006 114.552 114.554 -0.012 0.000 2.777 286 T HA -0.056 4.357 4.350 0.106 0.000 0.266 286 T C 1.902 176.591 174.700 -0.018 0.000 1.040 286 T CA 1.360 63.454 62.100 -0.010 0.000 1.141 286 T CB -0.553 68.320 68.868 0.007 0.000 0.868 286 T HN 0.375 nan 8.240 nan 0.000 0.444 287 G N 1.153 109.942 108.800 -0.017 0.000 2.422 287 G HA2 -0.122 3.901 3.960 0.106 0.000 0.218 287 G HA3 -0.122 3.901 3.960 0.106 0.000 0.218 287 G C 1.523 176.395 174.900 -0.047 0.000 1.146 287 G CA 0.404 45.487 45.100 -0.029 0.000 0.769 287 G HN 0.485 nan 8.290 nan 0.000 0.547 288 I N 0.183 120.729 120.570 -0.040 0.000 2.252 288 I HA -0.133 4.100 4.170 0.106 0.000 0.245 288 I C 2.764 178.833 176.117 -0.081 0.000 1.102 288 I CA 1.170 62.433 61.300 -0.061 0.000 1.385 288 I CB -0.093 37.877 38.000 -0.050 0.000 1.064 288 I HN 0.125 nan 8.210 nan 0.000 0.414 289 K N -0.286 120.075 120.400 -0.065 0.000 2.103 289 K HA -0.153 4.230 4.320 0.106 0.000 0.204 289 K C 2.226 178.794 176.600 -0.053 0.000 1.052 289 K CA 1.258 57.505 56.287 -0.066 0.000 0.945 289 K CB -0.347 32.123 32.500 -0.050 0.000 0.722 289 K HN 0.384 nan 8.250 nan 0.000 0.443 290 C N 1.429 120.702 119.300 -0.045 0.000 2.446 290 C HA 0.226 4.750 4.460 0.106 0.000 0.279 290 C C 1.294 176.257 174.990 -0.046 0.000 1.366 290 C CA -0.349 58.647 59.018 -0.037 0.000 1.763 290 C CB -1.040 26.680 27.740 -0.033 0.000 1.929 290 C HN 0.391 nan 8.230 nan 0.000 0.509 291 A N 0.143 122.920 122.820 -0.071 0.000 2.483 291 A HA 0.554 4.938 4.320 0.106 0.000 0.238 291 A C 0.519 178.094 177.584 -0.015 0.000 1.070 291 A CA 0.897 52.876 52.037 -0.097 0.000 0.770 291 A CB -0.369 18.541 19.000 -0.150 0.000 1.008 291 A HN 1.335 nan 8.150 nan 0.000 0.497 292 G N -0.250 108.555 108.800 0.008 0.000 2.316 292 G HA2 0.425 4.448 3.960 0.106 0.000 0.296 292 G HA3 0.425 4.448 3.960 0.106 0.000 0.296 292 G C -0.874 174.015 174.900 -0.019 0.000 1.399 292 G CA -0.917 44.299 45.100 0.194 0.000 0.833 292 G HN 0.768 nan 8.290 nan 0.000 0.565 293 I N 1.345 121.765 120.570 -0.250 0.000 2.618 293 I HA 0.162 4.396 4.170 0.106 0.000 0.284 293 I C 0.454 176.478 176.117 -0.155 0.000 1.146 293 I CA 0.549 61.689 61.300 -0.267 0.000 1.425 293 I CB 0.599 38.310 38.000 -0.482 0.000 1.383 293 I HN 0.651 nan 8.210 nan 0.000 0.562 294 D N 2.530 122.881 120.400 -0.082 0.000 2.911 294 D HA -0.134 4.570 4.640 0.106 0.000 0.199 294 D C -0.191 176.087 176.300 -0.035 0.000 1.041 294 D CA 0.526 54.500 54.000 -0.043 0.000 1.013 294 D CB -1.080 39.700 40.800 -0.033 0.000 1.093 294 D HN 0.210 nan 8.370 nan 0.000 0.431 295 V N 1.065 120.949 119.914 -0.049 0.000 2.583 295 V HA 0.173 4.357 4.120 0.106 0.000 0.287 295 V C 1.098 177.164 176.094 -0.047 0.000 1.051 295 V CA -0.084 62.189 62.300 -0.045 0.000 1.010 295 V CB 1.177 32.966 31.823 -0.057 0.000 0.988 295 V HN -0.003 nan 8.190 nan 0.000 0.478 296 R N 4.289 124.770 120.500 -0.031 0.000 2.347 296 R HA 0.229 4.633 4.340 0.106 0.000 0.304 296 R C 0.956 177.236 176.300 -0.033 0.000 1.072 296 R CA -0.537 55.549 56.100 -0.023 0.000 0.980 296 R CB 0.391 30.686 30.300 -0.010 0.000 0.986 296 R HN 0.519 nan 8.270 nan 0.000 0.448 297 L N 2.479 123.683 121.223 -0.031 0.000 2.127 297 L HA -0.241 4.163 4.340 0.106 0.000 0.211 297 L C 2.259 179.120 176.870 -0.014 0.000 1.089 297 L CA 1.675 56.494 54.840 -0.035 0.000 0.757 297 L CB -1.269 40.788 42.059 -0.002 0.000 0.899 297 L HN 0.893 nan 8.230 nan 0.000 0.434 298 C N -1.915 117.384 119.300 -0.002 0.000 2.432 298 C HA -0.062 4.461 4.460 0.106 0.000 0.280 298 C C 2.106 177.096 174.990 -0.000 0.000 1.353 298 C CA -0.052 58.969 59.018 0.005 0.000 1.766 298 C CB -0.854 26.891 27.740 0.009 0.000 1.924 298 C HN 0.425 nan 8.230 nan 0.000 0.509 299 D N 1.420 121.815 120.400 -0.008 0.000 2.194 299 D HA -0.019 4.685 4.640 0.106 0.000 0.204 299 D C 2.408 178.700 176.300 -0.013 0.000 0.964 299 D CA 1.060 55.054 54.000 -0.009 0.000 0.846 299 D CB -0.186 40.607 40.800 -0.012 0.000 0.962 299 D HN 0.457 nan 8.370 nan 0.000 0.490 300 V N 0.996 120.895 119.914 -0.026 0.000 2.358 300 V HA -0.116 4.067 4.120 0.106 0.000 0.246 300 V C 2.555 178.641 176.094 -0.014 0.000 1.047 300 V CA 1.964 64.244 62.300 -0.033 0.000 1.035 300 V CB -0.975 30.809 31.823 -0.064 0.000 0.658 300 V HN 0.220 nan 8.190 nan 0.000 0.452 301 G N -0.715 108.083 108.800 -0.004 0.000 2.422 301 G HA2 -0.276 3.747 3.960 0.106 0.000 0.218 301 G HA3 -0.276 3.747 3.960 0.106 0.000 0.218 301 G C 1.529 176.438 174.900 0.015 0.000 1.146 301 G CA 0.917 46.024 45.100 0.012 0.000 0.769 301 G HN 0.563 nan 8.290 nan 0.000 0.547 302 E N 0.316 120.522 120.200 0.011 0.000 2.077 302 E HA -0.021 4.393 4.350 0.106 0.000 0.193 302 E C 2.778 179.387 176.600 0.015 0.000 0.989 302 E CA 0.940 57.348 56.400 0.014 0.000 0.800 302 E CB -0.204 29.502 29.700 0.010 0.000 0.746 302 E HN 0.345 nan 8.360 nan 0.000 0.452 303 A N 0.927 123.752 122.820 0.009 0.000 1.902 303 A HA -0.162 4.221 4.320 0.106 0.000 0.217 303 A C 2.150 179.745 177.584 0.018 0.000 1.181 303 A CA 1.271 53.314 52.037 0.010 0.000 0.623 303 A CB -0.606 18.394 19.000 -0.000 0.000 0.818 303 A HN 0.314 nan 8.150 nan 0.000 0.443 304 I N -0.675 119.905 120.570 0.016 0.000 2.179 304 I HA -0.318 3.916 4.170 0.106 0.000 0.242 304 I C 2.842 178.981 176.117 0.037 0.000 1.088 304 I CA 1.913 63.227 61.300 0.023 0.000 1.357 304 I CB -0.402 37.610 38.000 0.019 0.000 1.051 304 I HN 0.539 nan 8.210 nan 0.000 0.409 305 Q N 1.000 120.823 119.800 0.037 0.000 2.084 305 Q HA -0.285 4.119 4.340 0.106 0.000 0.202 305 Q C 2.149 178.181 176.000 0.053 0.000 0.978 305 Q CA 1.879 57.709 55.803 0.045 0.000 0.844 305 Q CB -0.053 28.708 28.738 0.039 0.000 0.898 305 Q HN 0.486 nan 8.270 nan 0.000 0.426 306 E N -0.680 119.546 120.200 0.044 0.000 2.058 306 E HA -0.188 4.226 4.350 0.106 0.000 0.194 306 E C 1.934 178.573 176.600 0.065 0.000 0.997 306 E CA 1.548 57.974 56.400 0.044 0.000 0.801 306 E CB 0.098 29.816 29.700 0.029 0.000 0.746 306 E HN 0.275 nan 8.360 nan 0.000 0.450 307 V N 0.990 120.950 119.914 0.077 0.000 2.307 307 V HA -0.281 3.903 4.120 0.106 0.000 0.245 307 V C 2.491 178.718 176.094 0.222 0.000 1.045 307 V CA 1.976 64.354 62.300 0.130 0.000 1.024 307 V CB -0.494 31.398 31.823 0.115 0.000 0.651 307 V HN 0.407 nan 8.190 nan 0.000 0.449 308 M N 0.513 120.201 119.600 0.147 0.000 2.082 308 M HA -0.242 4.302 4.480 0.106 0.000 0.258 308 M C 1.940 178.356 176.300 0.194 0.000 1.069 308 M CA 2.037 57.419 55.300 0.136 0.000 1.102 308 M CB -0.457 32.184 32.600 0.069 0.000 1.336 308 M HN 0.337 nan 8.290 nan 0.000 0.404 309 E N -0.610 119.674 120.200 0.141 0.000 2.482 309 E HA -0.073 4.341 4.350 0.106 0.000 0.196 309 E C 1.664 178.334 176.600 0.117 0.000 1.047 309 E CA 0.824 57.297 56.400 0.122 0.000 0.869 309 E CB -0.170 29.578 29.700 0.079 0.000 0.836 309 E HN 0.714 nan 8.360 nan 0.000 0.520 310 S N -0.236 115.539 115.700 0.125 0.000 2.607 310 S HA -0.050 4.483 4.470 0.106 0.000 0.224 310 S C 0.247 174.802 174.600 -0.076 0.000 0.969 310 S CA -0.013 58.190 58.200 0.005 0.000 0.927 310 S CB -0.134 63.031 63.200 -0.058 0.000 0.772 310 S HN 0.092 nan 8.310 nan 0.000 0.533 311 Y N 2.836 123.153 120.300 0.028 0.000 2.330 311 Y HA 0.472 5.085 4.550 0.105 0.000 0.336 311 Y C 0.317 176.247 175.900 0.050 0.000 1.036 311 Y CA -1.209 56.911 58.100 0.033 0.000 1.125 311 Y CB 1.091 39.571 38.460 0.033 0.000 1.194 311 Y HN 0.350 nan 8.280 nan 0.000 0.469 312 E N 2.389 122.694 120.200 0.174 0.000 2.199 312 E HA 0.723 5.137 4.350 0.106 0.000 0.269 312 E C -1.424 175.273 176.600 0.162 0.000 0.899 312 E CA -1.189 55.299 56.400 0.147 0.000 0.772 312 E CB 2.281 32.030 29.700 0.082 0.000 1.155 312 E HN 0.367 nan 8.360 nan 0.000 0.408 313 V N -0.817 119.208 119.914 0.185 0.000 3.040 313 V HA 0.633 4.817 4.120 0.106 0.000 0.312 313 V C -0.846 175.362 176.094 0.191 0.000 1.115 313 V CA -0.974 61.429 62.300 0.172 0.000 0.998 313 V CB 1.816 33.738 31.823 0.166 0.000 1.042 313 V HN 0.945 nan 8.190 nan 0.000 0.433 314 E N 2.114 122.392 120.200 0.131 0.000 2.218 314 E HA 0.697 5.110 4.350 0.106 0.000 0.263 314 E C -1.685 174.965 176.600 0.083 0.000 0.879 314 E CA -0.770 55.696 56.400 0.109 0.000 0.762 314 E CB 1.881 31.609 29.700 0.047 0.000 1.166 314 E HN 0.819 nan 8.360 nan 0.000 0.415 315 I N 3.994 124.650 120.570 0.144 0.000 2.478 315 I HA 0.208 4.442 4.170 0.106 0.000 0.287 315 I C -0.719 175.446 176.117 0.080 0.000 1.042 315 I CA -0.794 60.531 61.300 0.041 0.000 1.067 315 I CB 1.869 39.868 38.000 -0.001 0.000 1.233 315 I HN 0.627 nan 8.210 nan 0.000 0.431 316 D N 5.356 125.756 120.400 0.001 0.000 2.689 316 D HA -0.194 4.509 4.640 0.106 0.000 0.237 316 D C 1.141 177.467 176.300 0.044 0.000 1.148 316 D CA 1.575 55.592 54.000 0.028 0.000 0.656 316 D CB -0.829 40.010 40.800 0.066 0.000 1.050 316 D HN 1.196 nan 8.370 nan 0.000 0.426 317 G N -0.716 108.098 108.800 0.024 0.000 2.184 317 G HA2 -0.357 3.667 3.960 0.106 0.000 0.264 317 G HA3 -0.357 3.667 3.960 0.106 0.000 0.264 317 G C 0.337 175.232 174.900 -0.008 0.000 0.975 317 G CA 0.775 45.882 45.100 0.010 0.000 0.642 317 G HN 0.461 nan 8.290 nan 0.000 0.536 318 K N 1.206 121.606 120.400 0.000 0.000 2.221 318 K HA 0.585 4.968 4.320 0.106 0.000 0.258 318 K C 0.292 176.779 176.600 -0.189 0.000 0.944 318 K CA 0.197 56.408 56.287 -0.126 0.000 0.823 318 K CB 1.489 33.901 32.500 -0.147 0.000 1.113 318 K HN 0.328 nan 8.250 nan 0.000 0.431 319 T N -0.174 114.196 114.554 -0.306 0.000 2.895 319 T HA 0.625 5.039 4.350 0.106 0.000 0.283 319 T C -0.729 173.752 174.700 -0.365 0.000 1.014 319 T CA -0.509 61.483 62.100 -0.180 0.000 1.037 319 T CB 0.623 69.447 68.868 -0.075 0.000 1.006 319 T HN 0.398 nan 8.240 nan 0.000 0.468 320 Y N -0.411 119.924 120.300 0.058 0.000 2.571 320 Y HA 0.474 5.087 4.550 0.106 0.000 0.341 320 Y C -0.140 175.801 175.900 0.069 0.000 1.076 320 Y CA -1.198 56.941 58.100 0.065 0.000 1.029 320 Y CB 2.275 40.785 38.460 0.084 0.000 1.308 320 Y HN 0.757 nan 8.280 nan 0.000 0.461 321 Q N 2.060 121.998 119.800 0.231 0.000 2.303 321 Q HA 0.544 4.947 4.340 0.106 0.000 0.257 321 Q C -1.155 174.946 176.000 0.168 0.000 0.941 321 Q CA -0.727 55.176 55.803 0.166 0.000 0.931 321 Q CB 1.195 30.001 28.738 0.113 0.000 1.215 321 Q HN 0.663 nan 8.270 nan 0.000 0.437 322 V N 4.706 124.715 119.914 0.159 0.000 2.617 322 V HA -0.054 4.130 4.120 0.106 0.000 0.304 322 V C 0.068 176.218 176.094 0.093 0.000 1.040 322 V CA 0.658 63.026 62.300 0.113 0.000 1.149 322 V CB 0.115 31.995 31.823 0.095 0.000 0.914 322 V HN 0.715 nan 8.190 nan 0.000 0.487 323 K N 6.185 126.627 120.400 0.070 0.000 2.244 323 K HA 0.487 4.871 4.320 0.106 0.000 0.260 323 K C -2.728 173.902 176.600 0.051 0.000 0.951 323 K CA -1.777 54.546 56.287 0.060 0.000 0.826 323 K CB 1.835 34.367 32.500 0.053 0.000 1.108 323 K HN 0.369 nan 8.250 nan 0.000 0.433 324 P HA 0.148 nan 4.420 nan 0.000 0.275 324 P C -0.505 176.827 177.300 0.052 0.000 1.228 324 P CA -0.275 62.863 63.100 0.063 0.000 0.786 324 P CB 0.559 32.295 31.700 0.061 0.000 0.927 325 I N 3.844 124.454 120.570 0.066 0.000 2.329 325 I HA 0.093 4.327 4.170 0.106 0.000 0.295 325 I C 2.018 178.140 176.117 0.007 0.000 1.109 325 I CA -0.104 61.199 61.300 0.004 0.000 1.297 325 I CB 0.363 38.321 38.000 -0.069 0.000 1.433 325 I HN 0.465 nan 8.210 nan 0.000 0.509 326 R N 5.806 126.308 120.500 0.003 0.000 2.117 326 R HA -0.228 4.175 4.340 0.106 0.000 0.243 326 R C 0.875 177.176 176.300 0.001 0.000 1.143 326 R CA 2.358 58.464 56.100 0.010 0.000 0.968 326 R CB -0.600 29.705 30.300 0.008 0.000 0.863 326 R HN 0.776 nan 8.270 nan 0.000 0.444 327 N N 0.194 118.876 118.700 -0.030 0.000 2.327 327 N HA 0.181 4.985 4.740 0.106 0.000 0.231 327 N C -0.444 175.029 175.510 -0.062 0.000 1.130 327 N CA -0.419 52.608 53.050 -0.037 0.000 0.845 327 N CB 0.346 38.805 38.487 -0.046 0.000 1.073 327 N HN 0.124 nan 8.380 nan 0.000 0.496 328 L N 0.724 121.916 121.223 -0.051 0.000 2.333 328 L HA 0.529 4.933 4.340 0.106 0.000 0.263 328 L C -0.988 175.948 176.870 0.109 0.000 1.014 328 L CA -1.048 53.761 54.840 -0.052 0.000 0.820 328 L CB 1.877 43.770 42.059 -0.277 0.000 1.352 328 L HN 0.355 nan 8.230 nan 0.000 0.421 329 N N -0.284 118.534 118.700 0.197 0.000 3.261 329 N HA 0.464 5.268 4.740 0.106 0.000 0.248 329 N C -0.664 175.008 175.510 0.269 0.000 1.498 329 N CA -0.647 52.529 53.050 0.211 0.000 0.884 329 N CB 0.653 39.232 38.487 0.153 0.000 1.428 329 N HN 0.552 nan 8.380 nan 0.000 0.517 330 G N -1.888 107.025 108.800 0.189 0.000 2.535 330 G HA2 0.613 4.636 3.960 0.106 0.000 0.282 330 G HA3 0.613 4.636 3.960 0.106 0.000 0.282 330 G C -0.939 174.065 174.900 0.174 0.000 1.350 330 G CA -0.067 45.116 45.100 0.137 0.000 1.039 330 G HN 1.213 nan 8.290 nan 0.000 0.509 331 H N -3.359 115.705 119.070 -0.011 0.000 3.043 331 H HA 0.524 5.144 4.556 0.107 0.000 0.317 331 H C -0.348 174.844 175.328 -0.226 0.000 1.321 331 H CA -0.488 55.457 56.048 -0.170 0.000 1.243 331 H CB 0.323 29.661 29.762 -0.706 0.000 1.924 331 H HN 0.687 nan 8.280 nan 0.000 0.527 332 S N 1.282 116.763 115.700 -0.365 0.000 2.603 332 S HA 0.553 5.087 4.470 0.106 0.000 0.268 332 S C -0.013 174.386 174.600 -0.335 0.000 1.317 332 S CA -0.657 57.057 58.200 -0.810 0.000 1.012 332 S CB 0.475 63.158 63.200 -0.861 0.000 0.926 332 S HN 0.546 nan 8.310 nan 0.000 0.539 333 I N 1.009 121.410 120.570 -0.282 0.000 2.530 333 I HA 0.647 4.881 4.170 0.106 0.000 0.297 333 I C 0.675 176.767 176.117 -0.042 0.000 1.011 333 I CA -0.738 60.523 61.300 -0.064 0.000 1.107 333 I CB 2.222 40.242 38.000 0.034 0.000 1.285 333 I HN 0.887 nan 8.210 nan 0.000 0.436 334 G N 2.787 111.573 108.800 -0.024 0.000 2.630 334 G HA2 0.385 4.409 3.960 0.106 0.000 0.296 334 G HA3 0.385 4.409 3.960 0.106 0.000 0.296 334 G C -1.309 173.599 174.900 0.014 0.000 1.285 334 G CA -0.559 44.526 45.100 -0.026 0.000 0.958 334 G HN 0.564 nan 8.290 nan 0.000 0.479 335 Q N -0.313 119.511 119.800 0.041 0.000 2.255 335 Q HA 0.129 4.532 4.340 0.106 0.000 0.280 335 Q C -0.465 175.626 176.000 0.152 0.000 1.068 335 Q CA 0.153 55.966 55.803 0.017 0.000 0.911 335 Q CB -0.136 28.653 28.738 0.085 0.000 1.157 335 Q HN 0.594 nan 8.270 nan 0.000 0.380 336 Y N 1.009 121.332 120.300 0.038 0.000 4.604 336 Y HA -0.320 4.293 4.550 0.107 0.000 0.230 336 Y C -0.015 175.956 175.900 0.119 0.000 1.066 336 Y CA 1.413 59.552 58.100 0.065 0.000 1.990 336 Y CB -1.210 37.325 38.460 0.125 0.000 1.619 336 Y HN 0.660 nan 8.280 nan 0.000 0.649 337 R N 0.563 121.120 120.500 0.095 0.000 2.487 337 R HA 0.398 4.802 4.340 0.106 0.000 0.288 337 R C 0.939 177.233 176.300 -0.011 0.000 1.394 337 R CA -0.483 55.573 56.100 -0.074 0.000 1.155 337 R CB 0.088 30.065 30.300 -0.539 0.000 1.156 337 R HN 0.194 nan 8.270 nan 0.000 0.553 338 I N 1.691 122.303 120.570 0.071 0.000 2.300 338 I HA -0.217 4.016 4.170 0.106 0.000 0.252 338 I C -0.229 175.969 176.117 0.134 0.000 1.119 338 I CA 1.767 63.143 61.300 0.127 0.000 1.384 338 I CB -0.086 37.953 38.000 0.066 0.000 1.062 338 I HN 0.578 nan 8.210 nan 0.000 0.426 339 H N -0.733 118.257 119.070 -0.133 0.000 2.792 339 H HA 0.590 5.210 4.556 0.107 0.000 0.298 339 H C 0.815 176.068 175.328 -0.127 0.000 1.042 339 H CA -0.033 55.940 56.048 -0.125 0.000 1.300 339 H CB 1.489 31.133 29.762 -0.196 0.000 1.431 339 H HN 0.099 nan 8.280 nan 0.000 0.496 340 A N 2.228 124.998 122.820 -0.082 0.000 2.067 340 A HA 0.321 4.705 4.320 0.106 0.000 0.217 340 A C 1.865 179.400 177.584 -0.081 0.000 1.156 340 A CA 1.299 53.254 52.037 -0.137 0.000 0.683 340 A CB 0.084 18.992 19.000 -0.154 0.000 0.808 340 A HN 0.887 nan 8.150 nan 0.000 0.455 341 G N -1.417 107.365 108.800 -0.029 0.000 3.345 341 G HA2 -0.066 3.957 3.960 0.106 0.000 0.199 341 G HA3 -0.066 3.957 3.960 0.106 0.000 0.199 341 G C 0.220 175.143 174.900 0.038 0.000 1.057 341 G CA -0.106 45.003 45.100 0.015 0.000 0.865 341 G HN 0.365 nan 8.290 nan 0.000 0.449 342 K N 1.767 122.178 120.400 0.018 0.000 2.118 342 K HA 0.579 4.962 4.320 0.106 0.000 0.267 342 K C -0.146 176.524 176.600 0.117 0.000 0.991 342 K CA 0.294 56.630 56.287 0.083 0.000 0.916 342 K CB 1.496 34.079 32.500 0.138 0.000 1.041 342 K HN 0.342 nan 8.250 nan 0.000 0.455 343 T N -2.045 112.594 114.554 0.142 0.000 2.856 343 T HA 0.384 4.798 4.350 0.106 0.000 0.283 343 T C -0.317 174.470 174.700 0.145 0.000 1.008 343 T CA -0.897 61.294 62.100 0.151 0.000 0.997 343 T CB 1.220 70.168 68.868 0.134 0.000 0.992 343 T HN 0.130 nan 8.240 nan 0.000 0.454 344 V N 5.956 125.955 119.914 0.142 0.000 2.288 344 V HA 0.287 4.470 4.120 0.106 0.000 0.266 344 V C -1.230 174.911 176.094 0.078 0.000 1.048 344 V CA -1.791 60.558 62.300 0.082 0.000 0.842 344 V CB 0.250 32.103 31.823 0.052 0.000 1.064 344 V HN 0.795 nan 8.190 nan 0.000 0.472 345 P HA -0.176 nan 4.420 nan 0.000 0.224 345 P C 0.714 178.054 177.300 0.067 0.000 0.980 345 P CA 1.343 64.481 63.100 0.062 0.000 1.028 345 P CB 0.746 32.472 31.700 0.043 0.000 0.617 346 I N -4.555 116.046 120.570 0.052 0.000 2.665 346 I HA -0.082 4.152 4.170 0.106 0.000 0.355 346 I C 1.052 177.197 176.117 0.046 0.000 0.657 346 I CA 0.309 61.642 61.300 0.055 0.000 0.766 346 I CB -0.863 37.188 38.000 0.085 0.000 3.879 346 I HN 0.203 nan 8.210 nan 0.000 1.005 347 I N -2.895 117.698 120.570 0.039 0.000 4.786 347 I HA 0.464 4.698 4.170 0.106 0.000 0.248 347 I C 1.169 177.303 176.117 0.027 0.000 0.841 347 I CA -0.332 60.989 61.300 0.034 0.000 2.395 347 I CB 0.123 38.142 38.000 0.032 0.000 1.493 347 I HN -0.129 nan 8.210 nan 0.000 0.494 348 K N 0.614 121.028 120.400 0.024 0.000 3.248 348 K HA 0.358 4.742 4.320 0.106 0.000 0.312 348 K C 0.552 177.163 176.600 0.019 0.000 1.021 348 K CA -0.032 56.266 56.287 0.020 0.000 1.263 348 K CB -0.134 32.377 32.500 0.018 0.000 3.424 348 K HN 0.415 nan 8.250 nan 0.000 1.112 349 G N 1.193 110.003 108.800 0.017 0.000 2.595 349 G HA2 0.177 4.200 3.960 0.106 0.000 0.287 349 G HA3 0.177 4.200 3.960 0.106 0.000 0.287 349 G C 0.143 175.055 174.900 0.020 0.000 0.660 349 G CA 0.434 45.544 45.100 0.017 0.000 2.101 349 G HN 0.436 nan 8.290 nan 0.000 0.529 350 G N 1.404 110.217 108.800 0.021 0.000 5.001 350 G HA2 0.538 4.561 3.960 0.106 0.000 0.304 350 G HA3 0.538 4.561 3.960 0.106 0.000 0.304 350 G C -0.146 174.771 174.900 0.029 0.000 1.400 350 G CA -0.462 44.654 45.100 0.027 0.000 1.029 350 G HN 0.651 nan 8.290 nan 0.000 0.584 351 E N -1.177 119.038 120.200 0.025 0.000 7.553 351 E HA -0.181 4.232 4.350 0.106 0.000 0.436 351 E C 0.654 177.268 176.600 0.022 0.000 0.418 351 E CA 0.387 56.802 56.400 0.026 0.000 0.779 351 E CB -0.616 29.105 29.700 0.035 0.000 0.959 351 E HN 0.639 nan 8.360 nan 0.000 0.263 352 A N 2.773 125.604 122.820 0.019 0.000 2.370 352 A HA 0.148 4.532 4.320 0.106 0.000 0.238 352 A C 0.818 178.411 177.584 0.016 0.000 1.289 352 A CA 0.630 52.675 52.037 0.014 0.000 0.885 352 A CB -0.350 18.656 19.000 0.011 0.000 0.961 352 A HN 0.589 nan 8.150 nan 0.000 0.499 353 T N -1.447 113.122 114.554 0.025 0.000 2.937 353 T HA 0.388 4.801 4.350 0.106 0.000 0.316 353 T C 0.154 174.869 174.700 0.025 0.000 1.079 353 T CA -0.139 61.980 62.100 0.032 0.000 1.131 353 T CB 0.755 69.651 68.868 0.048 0.000 1.000 353 T HN 0.308 nan 8.240 nan 0.000 0.549 354 R N 1.632 122.147 120.500 0.026 0.000 2.573 354 R HA 0.575 4.979 4.340 0.106 0.000 0.272 354 R C 0.360 176.678 176.300 0.029 0.000 1.009 354 R CA -0.712 55.395 56.100 0.011 0.000 1.059 354 R CB 0.832 31.136 30.300 0.006 0.000 1.112 354 R HN 0.733 nan 8.270 nan 0.000 0.517 355 M N 1.387 120.980 119.600 -0.011 0.000 2.250 355 M HA 0.229 4.773 4.480 0.106 0.000 0.344 355 M C -0.160 176.167 176.300 0.044 0.000 1.150 355 M CA 0.509 55.816 55.300 0.012 0.000 1.147 355 M CB 0.993 33.490 32.600 -0.172 0.000 1.498 355 M HN 0.353 nan 8.290 nan 0.000 0.461 356 E N 0.740 121.009 120.200 0.114 0.000 2.277 356 E HA 0.240 4.654 4.350 0.106 0.000 0.266 356 E C -1.129 175.512 176.600 0.068 0.000 0.901 356 E CA -0.856 55.584 56.400 0.068 0.000 0.782 356 E CB 1.928 31.672 29.700 0.074 0.000 1.228 356 E HN 0.554 nan 8.360 nan 0.000 0.424 357 E N 0.332 120.546 120.200 0.023 0.000 2.442 357 E HA 0.032 4.446 4.350 0.106 0.000 0.262 357 E C 0.603 177.258 176.600 0.092 0.000 1.004 357 E CA 1.120 57.536 56.400 0.026 0.000 0.928 357 E CB 0.188 29.890 29.700 0.003 0.000 0.937 357 E HN 0.736 nan 8.360 nan 0.000 0.446 358 G N 3.357 112.238 108.800 0.134 0.000 2.199 358 G HA2 -0.306 3.718 3.960 0.106 0.000 0.254 358 G HA3 -0.306 3.718 3.960 0.106 0.000 0.254 358 G C 0.081 175.100 174.900 0.198 0.000 0.982 358 G CA 0.431 45.664 45.100 0.223 0.000 0.632 358 G HN 0.615 nan 8.290 nan 0.000 0.529 359 E N -0.372 119.915 120.200 0.145 0.000 2.349 359 E HA 0.521 4.934 4.350 0.106 0.000 0.262 359 E C -0.139 176.505 176.600 0.074 0.000 1.088 359 E CA -0.370 56.091 56.400 0.101 0.000 0.899 359 E CB 1.793 31.593 29.700 0.167 0.000 1.044 359 E HN 0.128 nan 8.360 nan 0.000 0.420 360 V N 2.863 122.732 119.914 -0.074 0.000 2.495 360 V HA 0.348 4.532 4.120 0.106 0.000 0.298 360 V C -1.169 174.776 176.094 -0.248 0.000 1.031 360 V CA -0.670 61.556 62.300 -0.124 0.000 0.871 360 V CB 0.761 32.482 31.823 -0.170 0.000 0.988 360 V HN 0.552 nan 8.190 nan 0.000 0.432 361 Y N 1.550 121.757 120.300 -0.155 0.000 2.536 361 Y HA 0.740 5.353 4.550 0.105 0.000 0.347 361 Y C 0.268 176.022 175.900 -0.242 0.000 1.000 361 Y CA -0.809 57.177 58.100 -0.189 0.000 1.051 361 Y CB 2.247 40.617 38.460 -0.150 0.000 1.259 361 Y HN 0.663 nan 8.280 nan 0.000 0.468 362 A N 3.784 126.451 122.820 -0.255 0.000 2.273 362 A HA 0.590 4.973 4.320 0.106 0.000 0.320 362 A C -1.086 176.381 177.584 -0.195 0.000 1.358 362 A CA -0.495 51.347 52.037 -0.326 0.000 0.910 362 A CB -0.267 18.266 19.000 -0.779 0.000 1.159 362 A HN 0.529 nan 8.150 nan 0.000 0.526 363 I N 3.567 124.098 120.570 -0.064 0.000 2.291 363 I HA 0.219 4.452 4.170 0.106 0.000 0.292 363 I C 0.378 176.477 176.117 -0.031 0.000 1.064 363 I CA 0.245 61.526 61.300 -0.033 0.000 1.269 363 I CB 0.068 38.059 38.000 -0.014 0.000 1.418 363 I HN 0.842 nan 8.210 nan 0.000 0.485 364 E N 4.719 124.896 120.200 -0.038 0.000 2.272 364 E HA 0.683 5.097 4.350 0.106 0.000 0.269 364 E C -0.942 175.590 176.600 -0.114 0.000 0.877 364 E CA -0.774 55.563 56.400 -0.104 0.000 0.755 364 E CB 2.382 32.018 29.700 -0.107 0.000 1.192 364 E HN 0.449 nan 8.360 nan 0.000 0.422 365 T N 0.086 114.501 114.554 -0.233 0.000 2.916 365 T HA 0.696 5.110 4.350 0.106 0.000 0.292 365 T C -0.966 173.514 174.700 -0.366 0.000 1.055 365 T CA -0.701 61.314 62.100 -0.141 0.000 1.009 365 T CB 0.819 69.662 68.868 -0.042 0.000 1.118 365 T HN 0.371 nan 8.240 nan 0.000 0.497 366 F N 0.043 119.976 119.950 -0.028 0.000 2.556 366 F HA 0.712 5.303 4.527 0.106 0.000 0.314 366 F C 0.653 176.425 175.800 -0.047 0.000 1.106 366 F CA -0.591 57.373 58.000 -0.059 0.000 0.911 366 F CB 2.711 41.660 39.000 -0.085 0.000 1.190 366 F HN 1.070 nan 8.300 nan 0.000 0.448 367 G N 0.608 109.478 108.800 0.116 0.000 2.448 367 G HA2 0.575 4.598 3.960 0.106 0.000 0.324 367 G HA3 0.575 4.598 3.960 0.106 0.000 0.324 367 G C -1.532 173.389 174.900 0.035 0.000 1.203 367 G CA -0.719 44.415 45.100 0.056 0.000 0.954 367 G HN 0.638 nan 8.290 nan 0.000 0.480 368 S N -0.902 114.806 115.700 0.015 0.000 2.556 368 S HA 0.602 5.135 4.470 0.106 0.000 0.271 368 S C 0.839 175.412 174.600 -0.045 0.000 1.135 368 S CA 0.174 58.361 58.200 -0.021 0.000 0.858 368 S CB 1.697 64.876 63.200 -0.036 0.000 1.114 368 S HN 1.103 nan 8.310 nan 0.000 0.468 369 T N 0.500 114.981 114.554 -0.122 0.000 3.069 369 T HA 0.396 4.810 4.350 0.106 0.000 0.252 369 T C 1.031 175.650 174.700 -0.135 0.000 1.053 369 T CA 0.382 62.310 62.100 -0.286 0.000 0.964 369 T CB 0.019 68.427 68.868 -0.766 0.000 1.005 369 T HN 0.656 nan 8.240 nan 0.000 0.532 370 G N 1.355 110.110 108.800 -0.075 0.000 3.182 370 G HA2 0.322 4.345 3.960 0.106 0.000 0.167 370 G HA3 0.322 4.345 3.960 0.106 0.000 0.167 370 G C 0.764 175.672 174.900 0.014 0.000 1.537 370 G CA -0.607 44.476 45.100 -0.028 0.000 1.046 370 G HN 0.236 nan 8.290 nan 0.000 0.580 371 K N -0.220 120.182 120.400 0.003 0.000 2.365 371 K HA 0.162 4.545 4.320 0.106 0.000 0.197 371 K C 1.348 177.952 176.600 0.007 0.000 1.042 371 K CA 0.660 56.955 56.287 0.014 0.000 0.987 371 K CB 0.222 32.730 32.500 0.012 0.000 0.779 371 K HN 0.767 nan 8.250 nan 0.000 0.484 372 G N 1.204 109.998 108.800 -0.009 0.000 2.149 372 G HA2 -0.202 3.821 3.960 0.106 0.000 0.235 372 G HA3 -0.202 3.821 3.960 0.106 0.000 0.235 372 G C -0.325 174.560 174.900 -0.026 0.000 1.018 372 G CA 0.037 45.130 45.100 -0.011 0.000 0.728 372 G HN 0.112 nan 8.290 nan 0.000 0.508 373 V N -0.387 119.503 119.914 -0.041 0.000 2.851 373 V HA 0.709 4.893 4.120 0.106 0.000 0.307 373 V C 0.399 176.446 176.094 -0.077 0.000 1.129 373 V CA -0.445 61.827 62.300 -0.047 0.000 0.932 373 V CB 2.093 33.910 31.823 -0.011 0.000 1.024 373 V HN 1.117 nan 8.190 nan 0.000 0.426 374 V N 1.373 121.207 119.914 -0.133 0.000 2.850 374 V HA 0.954 5.138 4.120 0.106 0.000 0.315 374 V C -0.603 175.407 176.094 -0.140 0.000 1.064 374 V CA -0.466 61.698 62.300 -0.226 0.000 0.979 374 V CB 1.621 33.245 31.823 -0.330 0.000 1.039 374 V HN 1.196 nan 8.190 nan 0.000 0.452 375 H N -0.823 118.171 119.070 -0.127 0.000 2.980 375 H HA 0.675 5.294 4.556 0.106 0.000 0.367 375 H C -1.264 174.000 175.328 -0.105 0.000 1.206 375 H CA -0.965 55.021 56.048 -0.103 0.000 1.126 375 H CB 1.057 30.769 29.762 -0.083 0.000 1.838 375 H HN 0.568 nan 8.280 nan 0.000 0.552 376 D N 0.964 121.392 120.400 0.047 0.000 2.455 376 D HA 0.282 4.985 4.640 0.106 0.000 0.241 376 D C -0.461 175.889 176.300 0.083 0.000 1.138 376 D CA 0.903 54.902 54.000 -0.001 0.000 0.877 376 D CB 0.988 41.781 40.800 -0.012 0.000 1.187 376 D HN 0.654 nan 8.370 nan 0.000 0.451 377 D N 0.606 121.005 120.400 -0.002 0.000 2.663 377 D HA 0.401 5.105 4.640 0.106 0.000 0.233 377 D C -0.495 175.801 176.300 -0.007 0.000 1.240 377 D CA -0.375 53.641 54.000 0.026 0.000 0.774 377 D CB 0.878 41.703 40.800 0.041 0.000 1.443 377 D HN 0.355 nan 8.370 nan 0.000 0.441 378 M N -0.374 119.231 119.600 0.008 0.000 7.319 378 M HA -0.191 4.353 4.480 0.106 0.000 0.157 378 M C -0.334 175.988 176.300 0.036 0.000 0.480 378 M CA 0.455 55.765 55.300 0.017 0.000 1.311 378 M CB -0.620 31.986 32.600 0.010 0.000 0.421 378 M HN 0.579 nan 8.290 nan 0.000 0.191 379 E N 0.735 120.972 120.200 0.061 0.000 2.384 379 E HA 0.249 4.663 4.350 0.106 0.000 0.266 379 E C -0.588 176.055 176.600 0.072 0.000 1.012 379 E CA -0.420 56.022 56.400 0.070 0.000 0.901 379 E CB 1.049 30.800 29.700 0.085 0.000 0.967 379 E HN 0.516 nan 8.360 nan 0.000 0.435 380 C N 3.932 123.258 119.300 0.044 0.000 2.644 380 C HA 0.237 4.761 4.460 0.106 0.000 0.417 380 C C 1.473 176.486 174.990 0.038 0.000 1.304 380 C CA 0.442 59.445 59.018 -0.026 0.000 2.035 380 C CB -0.148 27.512 27.740 -0.133 0.000 2.673 380 C HN 0.848 nan 8.230 nan 0.000 0.602 381 S N 1.992 117.683 115.700 -0.014 0.000 2.691 381 S HA 0.206 4.740 4.470 0.106 0.000 0.258 381 S C -0.061 174.502 174.600 -0.062 0.000 1.078 381 S CA -0.093 58.146 58.200 0.066 0.000 1.000 381 S CB -0.301 62.908 63.200 0.015 0.000 0.942 381 S HN 0.856 nan 8.310 nan 0.000 0.521 382 H N 0.809 119.617 119.070 -0.437 0.000 2.502 382 H HA 0.716 5.335 4.556 0.106 0.000 0.327 382 H C -1.312 173.515 175.328 -0.835 0.000 1.099 382 H CA -0.030 55.706 56.048 -0.520 0.000 1.323 382 H CB 0.438 29.926 29.762 -0.456 0.000 1.450 382 H HN 0.342 nan 8.280 nan 0.000 0.502 383 Y N 1.085 121.069 120.300 -0.527 0.000 2.571 383 Y HA 0.415 5.029 4.550 0.106 0.000 0.341 383 Y C -0.487 174.985 175.900 -0.713 0.000 1.076 383 Y CA -0.975 56.770 58.100 -0.591 0.000 1.029 383 Y CB 2.048 39.964 38.460 -0.906 0.000 1.308 383 Y HN 0.483 nan 8.280 nan 0.000 0.461 384 M N 2.624 122.215 119.600 -0.016 0.000 2.325 384 M HA 0.322 4.865 4.480 0.106 0.000 0.285 384 M C -1.691 174.784 176.300 0.292 0.000 1.119 384 M CA -0.637 54.750 55.300 0.145 0.000 0.959 384 M CB 1.793 34.414 32.600 0.036 0.000 1.737 384 M HN 0.720 nan 8.290 nan 0.000 0.486 385 K N 2.974 123.583 120.400 0.348 0.000 2.485 385 K HA 0.032 4.416 4.320 0.106 0.000 0.277 385 K C -0.304 176.431 176.600 0.225 0.000 0.990 385 K CA 0.254 56.701 56.287 0.267 0.000 0.994 385 K CB 0.423 33.064 32.500 0.235 0.000 0.906 385 K HN 0.802 nan 8.250 nan 0.000 0.488 386 N N 3.098 121.903 118.700 0.174 0.000 2.468 386 N HA -0.064 4.740 4.740 0.106 0.000 0.265 386 N C 0.457 176.077 175.510 0.183 0.000 1.199 386 N CA -0.116 53.037 53.050 0.171 0.000 0.928 386 N CB 0.311 38.866 38.487 0.113 0.000 1.059 386 N HN 0.549 nan 8.380 nan 0.000 0.467 387 F N 2.909 122.912 119.950 0.089 0.000 2.216 387 F HA -0.084 4.507 4.527 0.106 0.000 0.300 387 F C 1.261 177.101 175.800 0.066 0.000 1.085 387 F CA 1.309 59.358 58.000 0.082 0.000 1.326 387 F CB 0.271 39.322 39.000 0.086 0.000 1.027 387 F HN 0.601 nan 8.300 nan 0.000 0.497 388 D N -0.350 120.151 120.400 0.168 0.000 2.339 388 D HA 0.046 4.749 4.640 0.106 0.000 0.217 388 D C 0.251 176.565 176.300 0.022 0.000 1.050 388 D CA 0.312 54.364 54.000 0.086 0.000 0.856 388 D CB 0.050 40.931 40.800 0.134 0.000 0.922 388 D HN 0.056 nan 8.370 nan 0.000 0.518 389 V N 0.750 120.672 119.914 0.014 0.000 2.461 389 V HA 0.580 4.763 4.120 0.106 0.000 0.275 389 V C 0.774 176.854 176.094 -0.023 0.000 1.047 389 V CA -0.296 62.007 62.300 0.005 0.000 0.955 389 V CB 1.057 32.893 31.823 0.021 0.000 0.988 389 V HN 0.114 nan 8.190 nan 0.000 0.471 390 G N 4.069 112.860 108.800 -0.014 0.000 2.531 390 G HA2 0.255 4.279 3.960 0.106 0.000 0.281 390 G HA3 0.255 4.279 3.960 0.106 0.000 0.281 390 G C -0.504 174.409 174.900 0.022 0.000 1.382 390 G CA -0.663 44.435 45.100 -0.004 0.000 1.045 390 G HN 1.017 nan 8.290 nan 0.000 0.533 391 H N -1.420 117.627 119.070 -0.038 0.000 3.034 391 H HA 0.308 4.927 4.556 0.106 0.000 0.324 391 H C -0.455 174.862 175.328 -0.018 0.000 1.015 391 H CA 0.358 56.388 56.048 -0.030 0.000 1.429 391 H CB 0.446 30.189 29.762 -0.032 0.000 1.429 391 H HN 0.109 nan 8.280 nan 0.000 0.585 392 V N 8.411 127.962 119.914 -0.604 0.000 2.443 392 V HA 0.268 4.452 4.120 0.106 0.000 0.293 392 V C -2.118 173.659 176.094 -0.528 0.000 1.021 392 V CA -1.705 60.339 62.300 -0.426 0.000 0.848 392 V CB 1.409 33.118 31.823 -0.189 0.000 0.998 392 V HN 0.848 nan 8.190 nan 0.000 0.424 393 P HA 0.406 nan 4.420 nan 0.000 0.268 393 P C -0.764 176.470 177.300 -0.110 0.000 1.204 393 P CA 0.163 63.145 63.100 -0.196 0.000 0.768 393 P CB 0.534 32.197 31.700 -0.063 0.000 0.842 394 I N 3.406 123.938 120.570 -0.063 0.000 2.534 394 I HA 0.304 4.537 4.170 0.106 0.000 0.288 394 I C 0.881 176.996 176.117 -0.003 0.000 1.077 394 I CA -0.692 60.590 61.300 -0.031 0.000 1.051 394 I CB 2.610 40.594 38.000 -0.027 0.000 1.234 394 I HN 0.201 nan 8.210 nan 0.000 0.425 395 R N 3.666 124.166 120.500 0.001 0.000 2.175 395 R HA 0.313 4.716 4.340 0.106 0.000 0.202 395 R C 0.143 176.451 176.300 0.014 0.000 1.018 395 R CA 0.123 56.229 56.100 0.009 0.000 1.029 395 R CB 0.006 30.311 30.300 0.007 0.000 0.959 395 R HN 0.452 nan 8.270 nan 0.000 0.480 396 L N 3.113 124.344 121.223 0.013 0.000 2.700 396 L HA -0.045 4.359 4.340 0.106 0.000 0.276 396 L C -1.557 175.330 176.870 0.028 0.000 1.200 396 L CA -0.898 53.953 54.840 0.018 0.000 0.951 396 L CB 0.108 42.179 42.059 0.019 0.000 1.226 396 L HN -0.009 nan 8.230 nan 0.000 0.489 397 P HA -0.212 nan 4.420 nan 0.000 0.213 397 P C 1.354 178.689 177.300 0.060 0.000 1.176 397 P CA 1.618 64.738 63.100 0.034 0.000 0.919 397 P CB 0.078 31.788 31.700 0.016 0.000 0.791 398 R N -1.230 119.304 120.500 0.055 0.000 2.092 398 R HA -0.043 4.361 4.340 0.106 0.000 0.231 398 R C 2.220 178.587 176.300 0.111 0.000 1.119 398 R CA 1.734 57.886 56.100 0.087 0.000 0.970 398 R CB -1.558 28.782 30.300 0.068 0.000 0.864 398 R HN 0.268 nan 8.270 nan 0.000 0.440 399 T N 1.393 115.991 114.554 0.074 0.000 2.821 399 T HA -0.118 4.296 4.350 0.106 0.000 0.267 399 T C 1.772 176.502 174.700 0.049 0.000 1.046 399 T CA 1.131 63.267 62.100 0.059 0.000 1.139 399 T CB -0.011 68.880 68.868 0.039 0.000 0.871 399 T HN 0.283 nan 8.240 nan 0.000 0.454 400 K N 0.484 120.916 120.400 0.054 0.000 2.026 400 K HA -0.208 4.175 4.320 0.106 0.000 0.208 400 K C 2.325 178.956 176.600 0.051 0.000 1.048 400 K CA 1.339 57.652 56.287 0.043 0.000 0.929 400 K CB -0.320 32.209 32.500 0.049 0.000 0.713 400 K HN 0.466 nan 8.250 nan 0.000 0.439 401 H N 0.591 119.661 119.070 -0.001 0.000 2.353 401 H HA -0.154 4.466 4.556 0.106 0.000 0.300 401 H C 2.172 177.487 175.328 -0.021 0.000 1.090 401 H CA 1.668 57.711 56.048 -0.009 0.000 1.327 401 H CB 0.042 29.804 29.762 -0.001 0.000 1.383 401 H HN 0.219 nan 8.280 nan 0.000 0.508 402 L N 0.916 122.101 121.223 -0.063 0.000 2.046 402 L HA -0.134 4.269 4.340 0.106 0.000 0.208 402 L C 2.597 179.373 176.870 -0.157 0.000 1.077 402 L CA 1.251 56.014 54.840 -0.128 0.000 0.747 402 L CB -1.003 41.063 42.059 0.012 0.000 0.896 402 L HN 0.291 nan 8.230 nan 0.000 0.432 403 L N -0.035 121.138 121.223 -0.082 0.000 2.042 403 L HA -0.214 4.190 4.340 0.106 0.000 0.210 403 L C 2.208 179.013 176.870 -0.108 0.000 1.076 403 L CA 1.717 56.518 54.840 -0.065 0.000 0.749 403 L CB -1.056 40.988 42.059 -0.026 0.000 0.893 403 L HN 0.372 nan 8.230 nan 0.000 0.432 404 N N -0.697 117.921 118.700 -0.138 0.000 2.120 404 N HA -0.135 4.669 4.740 0.106 0.000 0.188 404 N C 1.907 177.277 175.510 -0.234 0.000 1.024 404 N CA 1.628 54.587 53.050 -0.152 0.000 0.852 404 N CB -0.504 37.904 38.487 -0.132 0.000 1.003 404 N HN 0.276 nan 8.380 nan 0.000 0.424 405 V N 1.700 121.406 119.914 -0.345 0.000 2.343 405 V HA -0.167 4.016 4.120 0.106 0.000 0.247 405 V C 2.237 178.102 176.094 -0.382 0.000 1.051 405 V CA 1.173 63.245 62.300 -0.381 0.000 1.036 405 V CB -0.379 31.185 31.823 -0.431 0.000 0.654 405 V HN 0.227 nan 8.190 nan 0.000 0.451 406 I N 0.324 120.715 120.570 -0.299 0.000 2.252 406 I HA -0.204 4.029 4.170 0.106 0.000 0.245 406 I C 2.362 178.372 176.117 -0.178 0.000 1.102 406 I CA 1.378 62.533 61.300 -0.242 0.000 1.385 406 I CB -0.512 37.388 38.000 -0.168 0.000 1.064 406 I HN 0.354 nan 8.210 nan 0.000 0.414 407 N N 0.821 119.438 118.700 -0.138 0.000 2.166 407 N HA -0.173 4.630 4.740 0.106 0.000 0.186 407 N C 1.728 177.144 175.510 -0.156 0.000 1.019 407 N CA 1.307 54.295 53.050 -0.103 0.000 0.856 407 N CB -0.223 38.221 38.487 -0.072 0.000 0.993 407 N HN 0.476 nan 8.380 nan 0.000 0.426 408 E N 0.329 120.403 120.200 -0.210 0.000 2.072 408 E HA 0.006 4.419 4.350 0.106 0.000 0.190 408 E C 1.289 177.715 176.600 -0.289 0.000 0.982 408 E CA 0.667 56.936 56.400 -0.219 0.000 0.803 408 E CB 0.070 29.641 29.700 -0.214 0.000 0.755 408 E HN 0.380 nan 8.360 nan 0.000 0.453 409 N N -0.782 117.622 118.700 -0.493 0.000 2.432 409 N HA 0.043 4.847 4.740 0.106 0.000 0.174 409 N C 1.168 176.269 175.510 -0.681 0.000 1.037 409 N CA 0.759 53.366 53.050 -0.738 0.000 0.892 409 N CB 0.364 38.098 38.487 -1.255 0.000 1.049 409 N HN 0.142 nan 8.380 nan 0.000 0.442 410 F N -0.027 119.886 119.950 -0.062 0.000 2.699 410 F HA 0.308 4.898 4.527 0.106 0.000 0.295 410 F C 1.810 177.640 175.800 0.050 0.000 1.052 410 F CA 0.053 58.077 58.000 0.039 0.000 1.239 410 F CB 0.132 39.170 39.000 0.062 0.000 1.018 410 F HN -0.030 nan 8.300 nan 0.000 0.627 411 G N 1.665 110.536 108.800 0.119 0.000 2.591 411 G HA2 -0.414 3.610 3.960 0.106 0.000 0.298 411 G HA3 -0.414 3.610 3.960 0.106 0.000 0.298 411 G C 0.949 175.946 174.900 0.162 0.000 1.195 411 G CA 0.923 46.053 45.100 0.049 0.000 0.989 411 G HN 0.405 nan 8.290 nan 0.000 0.551 412 T N -0.218 114.437 114.554 0.169 0.000 3.144 412 T HA 0.583 4.997 4.350 0.106 0.000 0.249 412 T C 1.146 176.040 174.700 0.323 0.000 1.089 412 T CA 0.494 62.759 62.100 0.275 0.000 0.989 412 T CB -0.105 68.992 68.868 0.383 0.000 0.992 412 T HN 0.545 nan 8.240 nan 0.000 0.540 413 L N 1.690 123.115 121.223 0.337 0.000 2.418 413 L HA 0.627 5.030 4.340 0.106 0.000 0.265 413 L C 0.949 178.027 176.870 0.347 0.000 1.143 413 L CA -1.113 53.928 54.840 0.334 0.000 0.809 413 L CB 0.494 42.764 42.059 0.352 0.000 1.124 413 L HN 0.209 nan 8.230 nan 0.000 0.456 414 A N 2.468 125.432 122.820 0.240 0.000 2.386 414 A HA 0.577 4.960 4.320 0.106 0.000 0.248 414 A C -0.577 177.063 177.584 0.094 0.000 1.082 414 A CA -0.033 52.049 52.037 0.075 0.000 0.789 414 A CB 0.163 19.110 19.000 -0.088 0.000 1.025 414 A HN 0.595 nan 8.150 nan 0.000 0.490 415 F N -0.631 119.145 119.950 -0.291 0.000 2.726 415 F HA 0.724 5.315 4.527 0.106 0.000 0.324 415 F C -0.288 175.184 175.800 -0.547 0.000 1.140 415 F CA -1.191 56.471 58.000 -0.563 0.000 0.964 415 F CB 0.598 38.814 39.000 -1.307 0.000 1.399 415 F HN 0.859 nan 8.300 nan 0.000 0.491 416 C N -0.410 118.595 119.300 -0.491 0.000 3.154 416 C HA 0.603 5.126 4.460 0.106 0.000 0.312 416 C C 1.267 176.226 174.990 -0.052 0.000 1.349 416 C CA -0.871 57.892 59.018 -0.425 0.000 1.518 416 C CB 1.987 29.249 27.740 -0.798 0.000 1.934 416 C HN 1.068 nan 8.230 nan 0.000 0.462 417 R N 0.137 120.664 120.500 0.044 0.000 2.105 417 R HA -0.078 4.326 4.340 0.106 0.000 0.239 417 R C 2.357 178.753 176.300 0.161 0.000 1.135 417 R CA 1.659 57.855 56.100 0.160 0.000 0.967 417 R CB -0.251 30.202 30.300 0.255 0.000 0.861 417 R HN 0.713 nan 8.270 nan 0.000 0.442 418 R N -0.410 120.138 120.500 0.079 0.000 2.127 418 R HA -0.163 4.241 4.340 0.106 0.000 0.238 418 R C 1.710 178.217 176.300 0.344 0.000 1.134 418 R CA 1.282 57.479 56.100 0.162 0.000 0.975 418 R CB -0.115 30.242 30.300 0.096 0.000 0.865 418 R HN 0.310 nan 8.270 nan 0.000 0.447 419 W N 0.436 121.791 121.300 0.091 0.000 2.595 419 W HA 0.045 4.769 4.660 0.105 0.000 0.257 419 W C 1.671 178.286 176.519 0.159 0.000 1.267 419 W CA 0.300 57.731 57.345 0.143 0.000 1.300 419 W CB -0.448 29.111 29.460 0.166 0.000 1.120 419 W HN 0.095 nan 8.180 nan 0.000 0.618 420 L N -0.460 120.921 121.223 0.263 0.000 2.162 420 L HA -0.104 4.300 4.340 0.106 0.000 0.205 420 L C 2.074 178.972 176.870 0.046 0.000 1.086 420 L CA 0.925 55.768 54.840 0.006 0.000 0.778 420 L CB -0.613 41.157 42.059 -0.483 0.000 0.928 420 L HN -0.217 nan 8.230 nan 0.000 0.446 421 D N 0.725 121.221 120.400 0.160 0.000 2.104 421 D HA -0.205 4.499 4.640 0.106 0.000 0.194 421 D C 2.117 178.508 176.300 0.152 0.000 0.994 421 D CA 1.375 55.500 54.000 0.208 0.000 0.830 421 D CB -0.247 40.685 40.800 0.219 0.000 0.959 421 D HN 0.392 nan 8.370 nan 0.000 0.452 422 R N 0.857 121.452 120.500 0.158 0.000 2.193 422 R HA -0.027 4.376 4.340 0.106 0.000 0.229 422 R C 1.916 178.258 176.300 0.069 0.000 1.110 422 R CA 0.729 56.897 56.100 0.112 0.000 0.988 422 R CB -0.573 29.797 30.300 0.117 0.000 0.871 422 R HN 0.214 nan 8.270 nan 0.000 0.458 423 L N 0.611 121.876 121.223 0.069 0.000 2.591 423 L HA 0.242 4.646 4.340 0.106 0.000 0.228 423 L C 0.951 177.843 176.870 0.036 0.000 1.133 423 L CA 0.570 55.424 54.840 0.022 0.000 0.880 423 L CB 0.219 42.269 42.059 -0.015 0.000 1.033 423 L HN 0.672 nan 8.230 nan 0.000 0.450 424 G N -0.502 108.338 108.800 0.066 0.000 2.157 424 G HA2 -0.205 3.819 3.960 0.106 0.000 0.248 424 G HA3 -0.205 3.819 3.960 0.106 0.000 0.248 424 G C 0.107 175.072 174.900 0.109 0.000 0.979 424 G CA -0.323 44.822 45.100 0.076 0.000 0.650 424 G HN 0.280 nan 8.290 nan 0.000 0.529 425 E N 0.931 121.210 120.200 0.132 0.000 2.354 425 E HA 0.561 4.974 4.350 0.106 0.000 0.269 425 E C 0.456 177.269 176.600 0.356 0.000 1.036 425 E CA 0.637 57.162 56.400 0.208 0.000 0.876 425 E CB 1.551 31.307 29.700 0.093 0.000 1.009 425 E HN 0.821 nan 8.360 nan 0.000 0.416 426 S N 1.447 117.345 115.700 0.329 0.000 2.546 426 S HA 0.422 4.956 4.470 0.106 0.000 0.274 426 S C -0.655 174.002 174.600 0.095 0.000 1.121 426 S CA -1.059 57.264 58.200 0.206 0.000 0.887 426 S CB 1.731 64.991 63.200 0.099 0.000 1.094 426 S HN 0.315 nan 8.310 nan 0.000 0.474 427 K N 0.552 120.882 120.400 -0.117 0.000 3.257 427 K HA -0.190 4.193 4.320 0.106 0.000 0.270 427 K C -0.221 176.341 176.600 -0.062 0.000 0.984 427 K CA 1.235 57.441 56.287 -0.135 0.000 0.739 427 K CB -2.601 29.874 32.500 -0.042 0.000 1.351 427 K HN 1.021 nan 8.250 nan 0.000 0.463 428 Y N -3.329 116.991 120.300 0.033 0.000 2.481 428 Y HA 0.261 4.875 4.550 0.106 0.000 0.247 428 Y C 1.525 177.432 175.900 0.013 0.000 1.151 428 Y CA -0.743 57.378 58.100 0.034 0.000 1.238 428 Y CB -0.033 38.456 38.460 0.048 0.000 1.179 428 Y HN -0.026 nan 8.280 nan 0.000 0.524 429 L N 0.629 121.734 121.223 -0.196 0.000 2.013 429 L HA -0.211 4.192 4.340 0.106 0.000 0.212 429 L C 2.497 179.381 176.870 0.023 0.000 1.073 429 L CA 2.010 56.810 54.840 -0.066 0.000 0.753 429 L CB -0.924 41.047 42.059 -0.146 0.000 0.890 429 L HN 0.489 nan 8.230 nan 0.000 0.432 430 M N -1.018 118.589 119.600 0.011 0.000 2.132 430 M HA -0.074 4.470 4.480 0.106 0.000 0.263 430 M C 2.194 178.524 176.300 0.050 0.000 1.065 430 M CA 1.899 57.215 55.300 0.027 0.000 1.122 430 M CB -0.615 31.994 32.600 0.016 0.000 1.365 430 M HN 0.187 nan 8.290 nan 0.000 0.411 431 A N -0.292 122.572 122.820 0.073 0.000 1.933 431 A HA -0.127 4.257 4.320 0.106 0.000 0.218 431 A C 2.105 179.738 177.584 0.082 0.000 1.175 431 A CA 1.722 53.809 52.037 0.083 0.000 0.628 431 A CB -1.109 17.960 19.000 0.115 0.000 0.814 431 A HN 0.547 nan 8.150 nan 0.000 0.444 432 L N -0.122 121.161 121.223 0.100 0.000 2.093 432 L HA -0.071 4.333 4.340 0.106 0.000 0.208 432 L C 2.239 179.139 176.870 0.050 0.000 1.085 432 L CA 2.481 57.354 54.840 0.055 0.000 0.755 432 L CB -0.548 41.517 42.059 0.010 0.000 0.904 432 L HN 0.453 nan 8.230 nan 0.000 0.435 433 K N -0.835 119.601 120.400 0.060 0.000 2.097 433 K HA -0.174 4.209 4.320 0.106 0.000 0.205 433 K C 1.866 178.500 176.600 0.057 0.000 1.050 433 K CA 1.353 57.680 56.287 0.067 0.000 0.938 433 K CB -0.021 32.512 32.500 0.055 0.000 0.718 433 K HN 0.375 nan 8.250 nan 0.000 0.442 434 N N 1.204 119.934 118.700 0.049 0.000 2.043 434 N HA -0.173 4.630 4.740 0.106 0.000 0.193 434 N C 1.865 177.400 175.510 0.042 0.000 1.037 434 N CA 1.251 54.325 53.050 0.039 0.000 0.851 434 N CB -0.401 38.108 38.487 0.035 0.000 1.027 434 N HN 0.185 nan 8.380 nan 0.000 0.422 435 L N 0.156 121.411 121.223 0.053 0.000 2.079 435 L HA -0.198 4.206 4.340 0.106 0.000 0.210 435 L C 2.423 179.335 176.870 0.069 0.000 1.081 435 L CA 0.864 55.739 54.840 0.059 0.000 0.752 435 L CB -0.498 41.607 42.059 0.078 0.000 0.896 435 L HN 0.236 nan 8.230 nan 0.000 0.433 436 C N -0.215 119.134 119.300 0.082 0.000 2.453 436 C HA -0.143 4.381 4.460 0.106 0.000 0.277 436 C C 2.436 177.452 174.990 0.044 0.000 1.262 436 C CA 0.526 59.592 59.018 0.080 0.000 1.718 436 C CB -0.727 27.079 27.740 0.110 0.000 2.031 436 C HN 0.544 nan 8.230 nan 0.000 0.480 437 D N 0.798 121.221 120.400 0.038 0.000 2.178 437 D HA -0.065 4.639 4.640 0.106 0.000 0.201 437 D C 1.876 178.186 176.300 0.017 0.000 0.980 437 D CA 0.994 55.007 54.000 0.023 0.000 0.842 437 D CB -0.360 40.453 40.800 0.021 0.000 0.948 437 D HN 0.472 nan 8.370 nan 0.000 0.472 438 L N -0.490 120.746 121.223 0.022 0.000 2.478 438 L HA 0.090 4.494 4.340 0.106 0.000 0.223 438 L C 1.564 178.443 176.870 0.015 0.000 1.140 438 L CA 0.511 55.360 54.840 0.014 0.000 0.842 438 L CB -0.162 41.904 42.059 0.012 0.000 0.953 438 L HN 0.121 nan 8.230 nan 0.000 0.452 439 G N 0.102 108.915 108.800 0.022 0.000 2.148 439 G HA2 -0.306 3.718 3.960 0.106 0.000 0.254 439 G HA3 -0.306 3.718 3.960 0.106 0.000 0.254 439 G C 0.780 175.702 174.900 0.037 0.000 0.981 439 G CA 0.526 45.640 45.100 0.023 0.000 0.670 439 G HN 0.384 nan 8.290 nan 0.000 0.528 440 I N -0.722 119.874 120.570 0.045 0.000 2.480 440 I HA 0.103 4.337 4.170 0.106 0.000 0.251 440 I C 1.048 177.224 176.117 0.098 0.000 1.124 440 I CA 0.891 62.224 61.300 0.055 0.000 1.444 440 I CB 0.092 38.116 38.000 0.041 0.000 1.098 440 I HN 0.097 nan 8.210 nan 0.000 0.428 441 V N 0.765 120.748 119.914 0.116 0.000 2.769 441 V HA 0.341 4.525 4.120 0.106 0.000 0.312 441 V C -1.088 175.081 176.094 0.124 0.000 1.061 441 V CA -0.836 61.567 62.300 0.173 0.000 0.931 441 V CB 2.255 34.224 31.823 0.242 0.000 1.010 441 V HN 0.025 nan 8.190 nan 0.000 0.433 442 D N 4.268 124.736 120.400 0.114 0.000 2.362 442 D HA 0.452 5.156 4.640 0.106 0.000 0.247 442 D C -2.713 173.489 176.300 -0.162 0.000 1.050 442 D CA -1.183 52.777 54.000 -0.066 0.000 0.839 442 D CB 2.691 43.385 40.800 -0.177 0.000 1.283 442 D HN 0.296 nan 8.370 nan 0.000 0.477 443 P HA 0.270 nan 4.420 nan 0.000 0.288 443 P C -1.113 175.797 177.300 -0.649 0.000 1.267 443 P CA -0.463 62.381 63.100 -0.426 0.000 0.815 443 P CB 0.772 32.328 31.700 -0.240 0.000 0.989 444 Y N 3.003 123.020 120.300 -0.472 0.000 2.748 444 Y HA 0.273 4.886 4.550 0.106 0.000 0.359 444 Y C -1.815 173.883 175.900 -0.337 0.000 1.030 444 Y CA -2.242 55.631 58.100 -0.379 0.000 1.169 444 Y CB 1.138 39.285 38.460 -0.522 0.000 1.127 444 Y HN 0.293 nan 8.280 nan 0.000 0.644 445 P HA 0.102 nan 4.420 nan 0.000 0.271 445 P C -2.683 174.584 177.300 -0.056 0.000 1.233 445 P CA -1.539 61.496 63.100 -0.108 0.000 0.789 445 P CB 0.657 32.301 31.700 -0.093 0.000 0.951 446 P HA 0.124 nan 4.420 nan 0.000 0.266 446 P C -0.580 176.630 177.300 -0.150 0.000 1.195 446 P CA 0.645 63.706 63.100 -0.065 0.000 0.768 446 P CB 0.226 31.927 31.700 0.003 0.000 0.838 447 L N 3.604 124.674 121.223 -0.255 0.000 2.298 447 L HA 0.457 4.860 4.340 0.106 0.000 0.284 447 L C -0.490 176.144 176.870 -0.393 0.000 1.013 447 L CA -0.481 54.153 54.840 -0.345 0.000 0.824 447 L CB 0.893 42.687 42.059 -0.442 0.000 1.221 447 L HN 0.387 nan 8.230 nan 0.000 0.418 448 c N 0.909 119.212 118.600 -0.496 0.000 2.634 448 c HA 0.503 5.136 4.570 0.106 0.000 0.313 448 c C 0.174 173.915 174.090 -0.583 0.000 1.198 448 c CA -0.895 55.142 56.329 -0.486 0.000 1.605 448 c CB 2.076 44.345 42.510 -0.401 0.000 2.196 448 c HN 0.685 nan 8.230 nan 0.000 0.486 449 D N -0.003 120.200 120.400 -0.329 0.000 2.511 449 D HA 0.419 5.123 4.640 0.106 0.000 0.276 449 D C 0.021 176.270 176.300 -0.084 0.000 1.220 449 D CA -0.275 53.612 54.000 -0.189 0.000 1.077 449 D CB 0.702 41.414 40.800 -0.146 0.000 1.126 449 D HN 0.330 nan 8.370 nan 0.000 0.583 450 I N 1.122 121.684 120.570 -0.012 0.000 2.932 450 I HA -0.113 4.120 4.170 0.106 0.000 0.295 450 I C 1.160 177.245 176.117 -0.053 0.000 1.227 450 I CA 0.630 61.936 61.300 0.011 0.000 1.429 450 I CB 0.090 38.087 38.000 -0.005 0.000 1.339 450 I HN 0.201 nan 8.210 nan 0.000 0.589 451 K N 4.265 124.643 120.400 -0.036 0.000 2.484 451 K HA 0.187 4.570 4.320 0.106 0.000 0.280 451 K C 1.012 177.546 176.600 -0.111 0.000 1.013 451 K CA 0.967 57.211 56.287 -0.071 0.000 1.029 451 K CB -0.067 32.408 32.500 -0.042 0.000 0.902 451 K HN 0.891 nan 8.250 nan 0.000 0.481 452 G N 2.150 110.843 108.800 -0.180 0.000 2.217 452 G HA2 -0.306 3.717 3.960 0.106 0.000 0.246 452 G HA3 -0.306 3.717 3.960 0.106 0.000 0.246 452 G C 0.042 174.646 174.900 -0.492 0.000 0.990 452 G CA 0.399 45.347 45.100 -0.253 0.000 0.627 452 G HN 0.862 nan 8.290 nan 0.000 0.522 453 S N -0.377 115.074 115.700 -0.415 0.000 2.632 453 S HA 0.740 5.274 4.470 0.106 0.000 0.267 453 S C -0.349 173.864 174.600 -0.645 0.000 1.276 453 S CA -0.471 57.452 58.200 -0.460 0.000 0.998 453 S CB 1.321 64.387 63.200 -0.224 0.000 0.953 453 S HN 0.531 nan 8.310 nan 0.000 0.547 454 Y N 0.081 120.295 120.300 -0.143 0.000 2.376 454 Y HA 0.567 5.181 4.550 0.106 0.000 0.340 454 Y C 0.608 176.411 175.900 -0.160 0.000 0.965 454 Y CA -0.734 57.275 58.100 -0.152 0.000 1.078 454 Y CB 2.391 40.786 38.460 -0.107 0.000 1.193 454 Y HN 0.935 nan 8.280 nan 0.000 0.452 455 T N -0.230 114.308 114.554 -0.026 0.000 2.893 455 T HA 0.952 5.366 4.350 0.106 0.000 0.291 455 T C -0.719 173.938 174.700 -0.071 0.000 1.028 455 T CA -0.824 61.251 62.100 -0.042 0.000 0.995 455 T CB 1.897 70.730 68.868 -0.058 0.000 1.051 455 T HN 0.846 nan 8.240 nan 0.000 0.470 456 A N 1.724 124.516 122.820 -0.048 0.000 2.469 456 A HA 0.871 5.255 4.320 0.106 0.000 0.299 456 A C -0.855 176.629 177.584 -0.165 0.000 1.098 456 A CA -0.886 51.068 52.037 -0.139 0.000 0.737 456 A CB 2.122 21.054 19.000 -0.114 0.000 1.312 456 A HN 1.042 nan 8.150 nan 0.000 0.414 457 Q N 0.320 119.861 119.800 -0.432 0.000 2.377 457 Q HA 0.718 5.122 4.340 0.106 0.000 0.279 457 Q C -2.345 173.094 176.000 -0.936 0.000 1.049 457 Q CA -0.458 54.956 55.803 -0.648 0.000 0.825 457 Q CB 1.827 30.122 28.738 -0.739 0.000 1.401 457 Q HN 0.628 nan 8.270 nan 0.000 0.404 458 F N 0.977 120.674 119.950 -0.421 0.000 2.588 458 F HA 0.452 5.042 4.527 0.106 0.000 0.314 458 F C -0.657 174.963 175.800 -0.300 0.000 1.134 458 F CA -0.460 57.341 58.000 -0.332 0.000 0.961 458 F CB 2.423 41.267 39.000 -0.261 0.000 1.239 458 F HN 0.600 nan 8.300 nan 0.000 0.448 459 E N 2.440 122.588 120.200 -0.087 0.000 2.343 459 E HA 0.447 4.860 4.350 0.106 0.000 0.278 459 E C -1.869 174.658 176.600 -0.121 0.000 0.910 459 E CA -0.645 55.700 56.400 -0.091 0.000 0.757 459 E CB 1.695 31.335 29.700 -0.099 0.000 1.218 459 E HN 0.625 nan 8.360 nan 0.000 0.435 460 H N 0.879 119.972 119.070 0.038 0.000 2.895 460 H HA 0.392 5.013 4.556 0.107 0.000 0.373 460 H C -1.033 174.257 175.328 -0.063 0.000 1.174 460 H CA -0.496 55.546 56.048 -0.010 0.000 1.144 460 H CB 2.369 32.122 29.762 -0.016 0.000 1.793 460 H HN 0.405 nan 8.280 nan 0.000 0.551 461 T N 3.609 118.208 114.554 0.074 0.000 2.795 461 T HA 0.526 4.940 4.350 0.106 0.000 0.282 461 T C 0.552 175.197 174.700 -0.090 0.000 0.980 461 T CA -0.652 61.433 62.100 -0.025 0.000 1.012 461 T CB 0.366 69.225 68.868 -0.015 0.000 0.936 461 T HN 0.450 nan 8.240 nan 0.000 0.457 462 I N 0.574 121.077 120.570 -0.112 0.000 2.689 462 I HA 0.696 4.930 4.170 0.106 0.000 0.299 462 I C -1.403 174.588 176.117 -0.209 0.000 1.059 462 I CA -1.477 59.725 61.300 -0.164 0.000 1.055 462 I CB 1.759 39.684 38.000 -0.126 0.000 1.243 462 I HN 0.421 nan 8.210 nan 0.000 0.425 463 L N 5.695 126.740 121.223 -0.297 0.000 2.305 463 L HA 0.451 4.854 4.340 0.106 0.000 0.284 463 L C -0.356 176.338 176.870 -0.294 0.000 1.013 463 L CA -0.640 53.976 54.840 -0.373 0.000 0.819 463 L CB 1.767 43.458 42.059 -0.613 0.000 1.227 463 L HN 0.556 nan 8.230 nan 0.000 0.417 464 L N 4.575 125.722 121.223 -0.128 0.000 2.466 464 L HA 0.323 4.726 4.340 0.106 0.000 0.248 464 L C 0.620 177.481 176.870 -0.016 0.000 1.240 464 L CA -0.220 54.637 54.840 0.028 0.000 1.180 464 L CB -0.448 41.692 42.059 0.136 0.000 1.413 464 L HN 0.630 nan 8.230 nan 0.000 0.406 465 R N 1.410 121.784 120.500 -0.210 0.000 2.774 465 R HA 0.090 4.493 4.340 0.106 0.000 0.269 465 R C -1.300 175.000 176.300 -0.002 0.000 1.068 465 R CA -1.343 54.600 56.100 -0.262 0.000 1.180 465 R CB 0.296 30.259 30.300 -0.562 0.000 1.077 465 R HN 0.086 nan 8.270 nan 0.000 0.513 466 P HA -0.167 nan 4.420 nan 0.000 0.216 466 P C 1.041 178.321 177.300 -0.033 0.000 1.153 466 P CA 1.598 64.707 63.100 0.016 0.000 0.848 466 P CB 0.165 31.903 31.700 0.064 0.000 0.787 467 T N -4.892 109.637 114.554 -0.042 0.000 3.054 467 T HA 0.092 4.506 4.350 0.106 0.000 0.259 467 T C 0.924 175.569 174.700 -0.092 0.000 1.092 467 T CA 0.560 62.608 62.100 -0.088 0.000 1.121 467 T CB -1.194 67.626 68.868 -0.080 0.000 0.912 467 T HN 0.298 nan 8.240 nan 0.000 0.489 468 C N -0.691 118.551 119.300 -0.096 0.000 3.253 468 C HA 0.739 5.263 4.460 0.106 0.000 0.362 468 C C -1.548 173.080 174.990 -0.602 0.000 1.487 468 C CA -1.704 57.104 59.018 -0.349 0.000 1.179 468 C CB 1.222 28.765 27.740 -0.329 0.000 1.660 468 C HN 0.474 nan 8.230 nan 0.000 0.438 469 K N 0.929 120.800 120.400 -0.881 0.000 2.307 469 K HA 0.568 4.952 4.320 0.106 0.000 0.263 469 K C -0.821 175.505 176.600 -0.457 0.000 0.973 469 K CA 0.171 56.034 56.287 -0.707 0.000 0.846 469 K CB 1.088 33.093 32.500 -0.825 0.000 1.100 469 K HN 0.825 nan 8.250 nan 0.000 0.438 470 E N 4.157 124.123 120.200 -0.390 0.000 2.129 470 E HA 0.168 4.582 4.350 0.106 0.000 0.268 470 E C -1.023 175.401 176.600 -0.292 0.000 0.900 470 E CA -0.788 55.412 56.400 -0.333 0.000 0.755 470 E CB 1.477 30.965 29.700 -0.354 0.000 1.117 470 E HN 0.385 nan 8.360 nan 0.000 0.410 471 V N 6.416 126.167 119.914 -0.273 0.000 2.071 471 V HA -0.030 4.154 4.120 0.106 0.000 0.254 471 V C 1.444 177.375 176.094 -0.272 0.000 1.456 471 V CA 0.123 62.252 62.300 -0.285 0.000 1.383 471 V CB 0.248 31.869 31.823 -0.336 0.000 1.433 471 V HN 0.677 nan 8.190 nan 0.000 0.499 472 V N 4.103 123.884 119.914 -0.223 0.000 2.453 472 V HA -0.208 3.976 4.120 0.106 0.000 0.252 472 V C 2.240 178.256 176.094 -0.129 0.000 1.068 472 V CA 2.781 64.987 62.300 -0.157 0.000 1.070 472 V CB 0.185 31.937 31.823 -0.119 0.000 0.664 472 V HN 0.955 nan 8.190 nan 0.000 0.461 473 S N -0.705 114.908 115.700 -0.146 0.000 2.605 473 S HA 0.170 4.704 4.470 0.106 0.000 0.217 473 S C 0.915 175.409 174.600 -0.176 0.000 0.958 473 S CA -0.313 57.828 58.200 -0.099 0.000 0.919 473 S CB -0.257 62.934 63.200 -0.014 0.000 0.780 473 S HN 0.565 nan 8.310 nan 0.000 0.507 474 R N 1.738 122.008 120.500 -0.384 0.000 2.623 474 R HA 0.522 4.925 4.340 0.106 0.000 0.271 474 R C 0.445 176.606 176.300 -0.231 0.000 1.043 474 R CA 0.901 56.728 56.100 -0.454 0.000 1.083 474 R CB -0.094 29.958 30.300 -0.413 0.000 0.974 474 R HN 0.354 nan 8.270 nan 0.000 0.436 475 G N 1.073 109.742 108.800 -0.219 0.000 3.022 475 G HA2 0.192 4.216 3.960 0.106 0.000 0.284 475 G HA3 0.192 4.216 3.960 0.106 0.000 0.284 475 G C -0.702 174.133 174.900 -0.109 0.000 1.375 475 G CA -0.544 44.465 45.100 -0.151 0.000 0.902 475 G HN 0.583 nan 8.290 nan 0.000 0.538 476 D N -0.385 119.976 120.400 -0.065 0.000 2.317 476 D HA 0.022 4.725 4.640 0.106 0.000 0.211 476 D C 1.752 178.040 176.300 -0.020 0.000 0.966 476 D CA 1.108 55.086 54.000 -0.036 0.000 0.876 476 D CB 0.294 41.084 40.800 -0.017 0.000 0.927 476 D HN 0.468 nan 8.370 nan 0.000 0.519 477 D N -0.607 119.777 120.400 -0.027 0.000 2.149 477 D HA -0.059 4.645 4.640 0.106 0.000 0.206 477 D C 0.856 177.249 176.300 0.154 0.000 0.967 477 D CA 0.851 54.877 54.000 0.045 0.000 0.848 477 D CB -0.270 40.564 40.800 0.056 0.000 0.998 477 D HN 0.392 nan 8.370 nan 0.000 0.474 478 Y N 0.000 120.316 120.300 0.027 0.000 2.660 478 Y HA 0.000 4.614 4.550 0.106 0.000 0.201 478 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 478 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758