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 3nme_1_B DATA FIRST_RESID 90 DATA SEQUENCE YRHELGXNYN FIRPDLIVGS CLQTPEDVDK LRKIGVKTIF CLQQDPDLEY DATA SEQUENCE FGVDISSIQA YAKKYSDIQH IRCEIRDFDA FDLRXRLPAV VGTLYKAVKR DATA SEQUENCE NGGVTYVHST AGXGRAPAVA LTYXFWVQGY KLXEAHKLLX SKRSCFPKLD DATA SEQUENCE AIRNATIDIL TGLKRKTVTL TLKDKGFSRV EISGLDIGWG QRIPLTLGKG DATA SEQUENCE TGFWILKREL PEGQFEYKYI IDGEWTHNEA EPFIGPNKDG HTNNYAKVVD DATA SEQUENCE DPTSVDGTTR ERLSSEDPEL LEEERSKLIQ FLETCSEAE 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 90 Y HA 0.000 nan 4.550 nan 0.000 0.201 90 Y C 0.000 175.944 175.900 0.073 0.000 1.272 90 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 90 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 91 R N 4.427 124.714 120.500 -0.355 0.000 2.593 91 R HA 0.238 4.578 4.340 -0.000 0.000 0.282 91 R C 0.811 176.729 176.300 -0.636 0.000 1.300 91 R CA -0.207 55.669 56.100 -0.372 0.000 1.221 91 R CB -0.443 29.762 30.300 -0.158 0.000 1.157 91 R HN 0.832 nan 8.270 nan 0.000 0.555 92 H N 2.044 120.544 119.070 -0.950 0.000 2.352 92 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 92 H C 1.609 176.757 175.328 -0.299 0.000 1.097 92 H CA 2.330 57.925 56.048 -0.756 0.000 1.311 92 H CB 0.558 29.994 29.762 -0.543 0.000 1.377 92 H HN 0.578 nan 8.280 nan 0.000 0.504 93 E N 0.300 120.421 120.200 -0.131 0.000 2.265 93 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 93 E C 1.777 178.301 176.600 -0.128 0.000 0.996 93 E CA 0.737 57.084 56.400 -0.089 0.000 0.832 93 E CB -0.509 29.176 29.700 -0.024 0.000 0.756 93 E HN 0.436 nan 8.360 nan 0.000 0.491 94 L N 0.756 121.884 121.223 -0.157 0.000 2.622 94 L HA 0.157 4.496 4.340 -0.000 0.000 0.233 94 L C 1.219 178.010 176.870 -0.132 0.000 1.156 94 L CA 1.264 56.030 54.840 -0.124 0.000 0.866 94 L CB -0.634 41.360 42.059 -0.109 0.000 0.980 94 L HN 0.430 nan 8.230 nan 0.000 0.448 98 Y N -2.029 118.303 120.300 0.053 0.000 2.656 98 Y HA 0.666 5.216 4.550 -0.000 0.000 0.334 98 Y C -1.884 174.002 175.900 -0.023 0.000 1.179 98 Y CA -1.082 57.022 58.100 0.007 0.000 1.050 98 Y CB 1.458 39.983 38.460 0.107 0.000 1.308 98 Y HN 0.597 nan 8.280 nan 0.000 0.456 99 N N 1.104 119.881 118.700 0.130 0.000 2.352 99 N HA 0.342 5.082 4.740 -0.000 0.000 0.291 99 N C -1.970 173.575 175.510 0.059 0.000 1.040 99 N CA -0.556 52.549 53.050 0.092 0.000 0.864 99 N CB 2.060 40.558 38.487 0.018 0.000 1.440 99 N HN 0.544 nan 8.380 nan 0.000 0.483 100 F N 2.555 122.582 119.950 0.129 0.000 2.502 100 F HA 0.135 4.662 4.527 -0.000 0.000 0.371 100 F C 1.847 177.663 175.800 0.026 0.000 1.083 100 F CA -0.271 57.778 58.000 0.081 0.000 1.174 100 F CB 0.645 39.698 39.000 0.088 0.000 1.096 100 F HN 0.449 nan 8.300 nan 0.000 0.545 101 I N 2.280 122.930 120.570 0.133 0.000 2.927 101 I HA 0.149 4.319 4.170 -0.000 0.000 0.268 101 I C 0.829 177.005 176.117 0.098 0.000 1.153 101 I CA 0.757 62.093 61.300 0.062 0.000 1.459 101 I CB -0.476 37.510 38.000 -0.023 0.000 1.149 101 I HN 0.462 nan 8.210 nan 0.000 0.443 102 R N 0.333 120.922 120.500 0.148 0.000 2.808 102 R HA 0.327 4.667 4.340 -0.000 0.000 0.272 102 R C -1.885 174.562 176.300 0.245 0.000 0.995 102 R CA -1.416 54.785 56.100 0.168 0.000 0.917 102 R CB 1.737 32.131 30.300 0.156 0.000 1.217 102 R HN -0.265 nan 8.270 nan 0.000 0.471 103 P HA -0.170 nan 4.420 nan 0.000 0.223 103 P C 0.065 177.510 177.300 0.242 0.000 1.144 103 P CA 1.462 64.683 63.100 0.201 0.000 0.783 103 P CB 0.211 31.966 31.700 0.092 0.000 0.771 104 D N -2.317 118.192 120.400 0.182 0.000 2.433 104 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 104 D C 0.412 176.758 176.300 0.076 0.000 1.114 104 D CA -0.111 53.966 54.000 0.129 0.000 0.837 104 D CB -0.123 40.740 40.800 0.105 0.000 0.984 104 D HN 0.166 nan 8.370 nan 0.000 0.505 105 L N 1.015 122.284 121.223 0.076 0.000 2.409 105 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 105 L C -1.397 175.413 176.870 -0.099 0.000 0.980 105 L CA -0.766 54.059 54.840 -0.023 0.000 0.826 105 L CB 2.073 44.136 42.059 0.008 0.000 1.268 105 L HN -0.161 nan 8.230 nan 0.000 0.407 106 I N 4.441 124.876 120.570 -0.224 0.000 2.569 106 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 106 I C -0.669 175.232 176.117 -0.360 0.000 1.028 106 I CA -0.871 60.224 61.300 -0.342 0.000 1.082 106 I CB 2.435 40.130 38.000 -0.508 0.000 1.264 106 I HN 0.187 nan 8.210 nan 0.000 0.429 107 V N 4.367 124.109 119.914 -0.287 0.000 2.417 107 V HA 0.877 4.997 4.120 -0.000 0.000 0.291 107 V C 0.309 176.242 176.094 -0.267 0.000 1.024 107 V CA -0.257 61.876 62.300 -0.280 0.000 0.861 107 V CB 1.319 33.044 31.823 -0.163 0.000 0.985 107 V HN 0.978 nan 8.190 nan 0.000 0.436 108 G N 2.487 111.079 108.800 -0.347 0.000 2.687 108 G HA2 0.649 4.609 3.960 -0.000 0.000 0.291 108 G HA3 0.649 4.609 3.960 -0.000 0.000 0.291 108 G C -0.542 174.361 174.900 0.005 0.000 1.420 108 G CA -0.025 44.992 45.100 -0.138 0.000 0.796 108 G HN 0.836 nan 8.290 nan 0.000 0.485 109 S N -1.841 113.930 115.700 0.118 0.000 2.661 109 S HA 0.488 4.958 4.470 -0.000 0.000 0.265 109 S C 0.972 175.622 174.600 0.083 0.000 1.225 109 S CA 0.027 58.276 58.200 0.082 0.000 0.986 109 S CB 0.452 63.733 63.200 0.134 0.000 1.008 109 S HN 1.717 nan 8.310 nan 0.000 0.565 110 C N 0.662 119.974 119.300 0.021 0.000 2.652 110 C HA 0.580 5.040 4.460 -0.000 0.000 0.412 110 C C 0.370 175.262 174.990 -0.163 0.000 1.294 110 C CA -1.180 57.762 59.018 -0.126 0.000 2.127 110 C CB -1.488 26.313 27.740 0.102 0.000 2.691 110 C HN 0.719 nan 8.230 nan 0.000 0.615 111 L N 3.450 124.485 121.223 -0.315 0.000 2.453 111 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 111 L C 1.581 178.439 176.870 -0.021 0.000 1.182 111 L CA 1.041 55.791 54.840 -0.150 0.000 0.858 111 L CB 0.097 42.081 42.059 -0.126 0.000 1.120 111 L HN 0.806 nan 8.230 nan 0.000 0.474 112 Q N 0.988 120.775 119.800 -0.022 0.000 2.394 112 Q HA 0.152 4.492 4.340 -0.000 0.000 0.218 112 Q C 0.113 176.129 176.000 0.026 0.000 0.907 112 Q CA 0.711 56.533 55.803 0.032 0.000 0.919 112 Q CB 0.709 29.417 28.738 -0.050 0.000 1.051 112 Q HN 0.835 nan 8.270 nan 0.000 0.538 113 T N -3.292 111.248 114.554 -0.022 0.000 2.864 113 T HA 0.298 4.648 4.350 -0.000 0.000 0.299 113 T C -2.573 172.077 174.700 -0.084 0.000 1.166 113 T CA -1.898 60.174 62.100 -0.046 0.000 1.007 113 T CB 1.942 70.773 68.868 -0.061 0.000 1.219 113 T HN -0.341 nan 8.240 nan 0.000 0.506 114 P HA -0.081 nan 4.420 nan 0.000 0.217 114 P C 1.104 178.209 177.300 -0.324 0.000 1.148 114 P CA 1.098 64.041 63.100 -0.261 0.000 0.828 114 P CB 0.065 31.488 31.700 -0.461 0.000 0.783 115 E N -0.728 119.322 120.200 -0.250 0.000 2.204 115 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 115 E C 1.608 178.159 176.600 -0.081 0.000 0.990 115 E CA 0.993 57.295 56.400 -0.163 0.000 0.821 115 E CB -0.822 28.809 29.700 -0.115 0.000 0.750 115 E HN 0.292 nan 8.360 nan 0.000 0.477 116 D N -0.498 119.854 120.400 -0.081 0.000 2.218 116 D HA -0.104 4.535 4.640 -0.000 0.000 0.204 116 D C 1.800 178.048 176.300 -0.087 0.000 0.976 116 D CA 0.596 54.546 54.000 -0.083 0.000 0.853 116 D CB 0.009 40.747 40.800 -0.102 0.000 0.939 116 D HN 0.079 nan 8.370 nan 0.000 0.481 117 V N 1.524 121.430 119.914 -0.014 0.000 2.343 117 V HA -0.212 3.907 4.120 -0.000 0.000 0.247 117 V C 1.970 178.089 176.094 0.043 0.000 1.051 117 V CA 1.602 63.938 62.300 0.059 0.000 1.036 117 V CB -0.339 31.648 31.823 0.273 0.000 0.654 117 V HN 0.083 nan 8.190 nan 0.000 0.451 118 D N 0.195 120.647 120.400 0.087 0.000 2.117 118 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 118 D C 2.251 178.535 176.300 -0.028 0.000 0.987 118 D CA 1.186 55.206 54.000 0.034 0.000 0.829 118 D CB -0.200 40.645 40.800 0.076 0.000 0.961 118 D HN 0.446 nan 8.370 nan 0.000 0.460 119 K N 0.328 120.709 120.400 -0.032 0.000 2.103 119 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 119 K C 2.306 178.861 176.600 -0.076 0.000 1.048 119 K CA 0.675 56.943 56.287 -0.032 0.000 0.930 119 K CB -0.085 32.407 32.500 -0.013 0.000 0.716 119 K HN 0.190 nan 8.250 nan 0.000 0.444 120 L N 0.216 121.349 121.223 -0.150 0.000 2.131 120 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 120 L C 2.484 179.278 176.870 -0.127 0.000 1.087 120 L CA 0.885 55.593 54.840 -0.220 0.000 0.767 120 L CB -0.362 41.487 42.059 -0.350 0.000 0.917 120 L HN 0.128 nan 8.230 nan 0.000 0.441 121 R N 0.431 120.867 120.500 -0.106 0.000 2.105 121 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 121 R C 2.306 178.560 176.300 -0.076 0.000 1.135 121 R CA 1.404 57.440 56.100 -0.107 0.000 0.967 121 R CB -0.216 29.974 30.300 -0.183 0.000 0.861 121 R HN 0.261 nan 8.270 nan 0.000 0.442 122 K N 1.349 121.714 120.400 -0.057 0.000 2.147 122 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 122 K C 1.684 178.291 176.600 0.011 0.000 1.049 122 K CA 1.233 57.507 56.287 -0.023 0.000 0.936 122 K CB 0.005 32.501 32.500 -0.006 0.000 0.722 122 K HN 0.299 nan 8.250 nan 0.000 0.446 123 I N -3.406 117.179 120.570 0.024 0.000 3.855 123 I HA 0.340 4.510 4.170 -0.000 0.000 0.327 123 I C 0.589 176.757 176.117 0.086 0.000 1.359 123 I CA 0.253 61.608 61.300 0.093 0.000 1.142 123 I CB 0.323 38.433 38.000 0.184 0.000 1.041 123 I HN 0.201 nan 8.210 nan 0.000 0.403 124 G N 1.306 110.124 108.800 0.029 0.000 2.148 124 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 124 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 124 G C 0.185 175.096 174.900 0.017 0.000 0.981 124 G CA 0.136 45.252 45.100 0.026 0.000 0.670 124 G HN 0.332 nan 8.290 nan 0.000 0.528 125 V N 0.210 120.117 119.914 -0.012 0.000 2.585 125 V HA 0.276 4.396 4.120 -0.000 0.000 0.296 125 V C 1.347 177.433 176.094 -0.013 0.000 1.035 125 V CA 1.323 63.610 62.300 -0.022 0.000 1.084 125 V CB 1.392 33.171 31.823 -0.075 0.000 0.953 125 V HN 0.434 nan 8.190 nan 0.000 0.483 126 K N 1.783 122.186 120.400 0.005 0.000 2.440 126 K HA 0.219 4.539 4.320 -0.000 0.000 0.207 126 K C 0.001 176.617 176.600 0.028 0.000 1.112 126 K CA 0.103 56.397 56.287 0.013 0.000 1.036 126 K CB 1.042 33.549 32.500 0.011 0.000 0.935 126 K HN 0.688 nan 8.250 nan 0.000 0.564 127 T N 1.443 116.016 114.554 0.032 0.000 2.881 127 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 127 T C -0.601 174.154 174.700 0.092 0.000 0.990 127 T CA -0.509 61.624 62.100 0.056 0.000 0.976 127 T CB 1.590 70.475 68.868 0.029 0.000 0.970 127 T HN -0.014 nan 8.240 nan 0.000 0.438 128 I N 3.359 123.980 120.570 0.085 0.000 2.330 128 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 128 I C -0.779 175.341 176.117 0.004 0.000 1.025 128 I CA -0.639 60.721 61.300 0.100 0.000 1.197 128 I CB 0.685 38.722 38.000 0.061 0.000 1.358 128 I HN 0.534 nan 8.210 nan 0.000 0.467 129 F N 7.359 127.259 119.950 -0.083 0.000 2.303 129 F HA 0.322 4.849 4.527 -0.000 0.000 0.368 129 F C 0.330 175.930 175.800 -0.334 0.000 1.105 129 F CA -0.671 57.215 58.000 -0.190 0.000 1.153 129 F CB 0.566 39.472 39.000 -0.156 0.000 1.362 129 F HN 0.439 nan 8.300 nan 0.000 0.511 130 C N 7.374 126.304 119.300 -0.616 0.000 2.415 130 C HA 0.419 4.879 4.460 -0.000 0.000 0.369 130 C C 1.056 175.737 174.990 -0.516 0.000 1.279 130 C CA -0.548 58.050 59.018 -0.701 0.000 1.886 130 C CB -0.924 26.629 27.740 -0.313 0.000 2.468 130 C HN 0.939 nan 8.230 nan 0.000 0.553 131 L N 4.441 125.416 121.223 -0.413 0.000 2.693 131 L HA 0.220 4.559 4.340 -0.000 0.000 0.235 131 L C 1.200 178.012 176.870 -0.096 0.000 1.127 131 L CA 0.150 54.864 54.840 -0.211 0.000 0.914 131 L CB -0.474 41.513 42.059 -0.120 0.000 1.193 131 L HN 0.725 nan 8.230 nan 0.000 0.502 132 Q N 0.928 120.688 119.800 -0.067 0.000 2.340 132 Q HA 0.198 4.538 4.340 -0.000 0.000 0.249 132 Q C -0.268 175.756 176.000 0.040 0.000 0.957 132 Q CA 0.103 55.925 55.803 0.032 0.000 0.882 132 Q CB 1.078 29.883 28.738 0.112 0.000 1.235 132 Q HN 0.262 nan 8.270 nan 0.000 0.439 133 Q N 0.886 120.722 119.800 0.060 0.000 2.212 133 Q HA 0.037 4.377 4.340 -0.000 0.000 0.238 133 Q C 0.120 176.167 176.000 0.078 0.000 0.955 133 Q CA -0.702 55.137 55.803 0.060 0.000 0.906 133 Q CB 0.866 29.641 28.738 0.060 0.000 1.215 133 Q HN 0.582 nan 8.270 nan 0.000 0.478 134 D N 0.939 121.380 120.400 0.069 0.000 2.104 134 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 134 D C -0.940 175.411 176.300 0.085 0.000 0.994 134 D CA 1.519 55.563 54.000 0.074 0.000 0.830 134 D CB -1.242 39.592 40.800 0.058 0.000 0.959 134 D HN 0.407 nan 8.370 nan 0.000 0.452 135 P HA -0.078 nan 4.420 nan 0.000 0.218 135 P C 0.769 178.133 177.300 0.107 0.000 1.148 135 P CA 1.151 64.300 63.100 0.082 0.000 0.822 135 P CB 0.053 31.791 31.700 0.064 0.000 0.784 136 D N -0.630 119.841 120.400 0.117 0.000 2.144 136 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 136 D C 1.957 178.414 176.300 0.261 0.000 0.984 136 D CA 1.062 55.165 54.000 0.172 0.000 0.834 136 D CB -0.725 40.170 40.800 0.158 0.000 0.955 136 D HN 0.227 nan 8.370 nan 0.000 0.465 137 L N 0.343 121.689 121.223 0.206 0.000 2.179 137 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 137 L C 2.293 179.273 176.870 0.183 0.000 1.096 137 L CA 0.832 55.801 54.840 0.215 0.000 0.779 137 L CB -0.193 41.963 42.059 0.162 0.000 0.922 137 L HN -0.142 nan 8.230 nan 0.000 0.443 138 E N -0.653 119.630 120.200 0.138 0.000 2.106 138 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 138 E C 1.966 178.601 176.600 0.059 0.000 0.984 138 E CA 1.093 57.547 56.400 0.091 0.000 0.806 138 E CB -0.201 29.544 29.700 0.075 0.000 0.750 138 E HN 0.389 nan 8.360 nan 0.000 0.458 139 Y N -0.934 119.312 120.300 -0.090 0.000 2.224 139 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 139 Y C 1.098 176.731 175.900 -0.444 0.000 1.146 139 Y CA 1.472 59.395 58.100 -0.296 0.000 1.182 139 Y CB 0.092 38.293 38.460 -0.432 0.000 0.983 139 Y HN 0.040 nan 8.280 nan 0.000 0.524 140 F N -0.618 119.330 119.950 -0.004 0.000 2.695 140 F HA 0.302 4.829 4.527 -0.000 0.000 0.303 140 F C 1.523 177.255 175.800 -0.112 0.000 1.091 140 F CA 0.383 58.261 58.000 -0.204 0.000 1.300 140 F CB 0.330 39.058 39.000 -0.453 0.000 1.071 140 F HN 0.028 nan 8.300 nan 0.000 0.578 141 G N 1.595 110.445 108.800 0.082 0.000 2.298 141 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 141 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 141 G C -0.375 174.598 174.900 0.121 0.000 1.075 141 G CA -0.073 45.071 45.100 0.074 0.000 0.960 141 G HN 0.137 nan 8.290 nan 0.000 0.502 142 V N 0.783 120.789 119.914 0.154 0.000 2.383 142 V HA 0.352 4.472 4.120 -0.000 0.000 0.275 142 V C 0.300 176.456 176.094 0.103 0.000 1.036 142 V CA -0.674 61.716 62.300 0.151 0.000 0.889 142 V CB 1.773 33.717 31.823 0.201 0.000 0.985 142 V HN 0.424 nan 8.190 nan 0.000 0.459 143 D N 4.130 124.573 120.400 0.072 0.000 2.402 143 D HA 0.108 4.747 4.640 -0.000 0.000 0.235 143 D C 0.722 177.045 176.300 0.038 0.000 1.226 143 D CA -0.203 53.825 54.000 0.047 0.000 0.918 143 D CB 1.068 41.885 40.800 0.028 0.000 1.043 143 D HN 0.434 nan 8.370 nan 0.000 0.506 144 I N 3.210 123.807 120.570 0.045 0.000 2.353 144 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 144 I C 2.191 178.291 176.117 -0.029 0.000 1.119 144 I CA 1.349 62.665 61.300 0.026 0.000 1.417 144 I CB -0.201 37.837 38.000 0.062 0.000 1.078 144 I HN 0.436 nan 8.210 nan 0.000 0.421 145 S N -0.984 114.710 115.700 -0.010 0.000 2.382 145 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 145 S C 2.115 176.702 174.600 -0.021 0.000 1.027 145 S CA 1.479 59.667 58.200 -0.020 0.000 0.991 145 S CB -0.937 62.262 63.200 -0.001 0.000 0.823 145 S HN 0.445 nan 8.310 nan 0.000 0.469 146 S N 1.969 117.664 115.700 -0.007 0.000 2.368 146 S HA 0.095 4.565 4.470 -0.000 0.000 0.225 146 S C 1.779 176.387 174.600 0.013 0.000 1.030 146 S CA 1.392 59.594 58.200 0.004 0.000 0.999 146 S CB -0.533 62.666 63.200 -0.003 0.000 0.844 146 S HN 0.533 nan 8.310 nan 0.000 0.459 147 I N 1.491 122.050 120.570 -0.019 0.000 2.179 147 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 147 I C 2.714 178.783 176.117 -0.081 0.000 1.088 147 I CA 1.239 62.524 61.300 -0.025 0.000 1.357 147 I CB -0.430 37.544 38.000 -0.043 0.000 1.051 147 I HN 0.326 nan 8.210 nan 0.000 0.409 148 Q N 0.626 120.295 119.800 -0.217 0.000 2.030 148 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 148 Q C 2.478 178.440 176.000 -0.063 0.000 0.986 148 Q CA 2.006 57.658 55.803 -0.251 0.000 0.843 148 Q CB -0.375 28.235 28.738 -0.214 0.000 0.904 148 Q HN 0.590 nan 8.270 nan 0.000 0.420 149 A N 0.071 122.880 122.820 -0.018 0.000 1.940 149 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 149 A C 1.895 179.500 177.584 0.035 0.000 1.176 149 A CA 1.507 53.549 52.037 0.009 0.000 0.631 149 A CB -0.848 18.164 19.000 0.019 0.000 0.814 149 A HN 0.519 nan 8.150 nan 0.000 0.446 150 Y N 0.299 120.575 120.300 -0.041 0.000 2.242 150 Y HA 0.016 4.566 4.550 -0.000 0.000 0.291 150 Y C 2.610 178.528 175.900 0.030 0.000 1.137 150 Y CA 0.954 59.045 58.100 -0.014 0.000 1.181 150 Y CB -0.365 38.107 38.460 0.020 0.000 0.989 150 Y HN 0.304 nan 8.280 nan 0.000 0.527 151 A N 0.024 122.902 122.820 0.098 0.000 2.014 151 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 151 A C 2.182 179.780 177.584 0.024 0.000 1.163 151 A CA 1.361 53.456 52.037 0.098 0.000 0.652 151 A CB -0.442 18.653 19.000 0.158 0.000 0.808 151 A HN 0.440 nan 8.150 nan 0.000 0.449 152 K N -0.032 120.353 120.400 -0.026 0.000 2.147 152 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 152 K C 1.792 178.314 176.600 -0.130 0.000 1.049 152 K CA 1.377 57.635 56.287 -0.048 0.000 0.936 152 K CB -0.139 32.337 32.500 -0.041 0.000 0.722 152 K HN 0.418 nan 8.250 nan 0.000 0.446 153 K N -0.113 120.119 120.400 -0.280 0.000 2.280 153 K HA -0.103 4.216 4.320 -0.000 0.000 0.202 153 K C -0.139 176.116 176.600 -0.575 0.000 1.047 153 K CA 0.955 56.945 56.287 -0.495 0.000 0.942 153 K CB 0.071 32.105 32.500 -0.777 0.000 0.739 153 K HN 0.070 nan 8.250 nan 0.000 0.457 154 Y N -0.147 120.067 120.300 -0.144 0.000 2.328 154 Y HA 0.069 4.618 4.550 -0.000 0.000 0.333 154 Y C 1.112 176.978 175.900 -0.055 0.000 0.958 154 Y CA -1.023 57.015 58.100 -0.103 0.000 1.167 154 Y CB 1.650 40.038 38.460 -0.121 0.000 1.151 154 Y HN -0.056 nan 8.280 nan 0.000 0.470 155 S N -0.456 115.301 115.700 0.094 0.000 2.515 155 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 155 S C 1.395 176.033 174.600 0.063 0.000 0.987 155 S CA 1.131 59.366 58.200 0.058 0.000 0.936 155 S CB -0.010 63.211 63.200 0.033 0.000 0.766 155 S HN 0.731 nan 8.310 nan 0.000 0.528 156 D N 1.139 121.589 120.400 0.083 0.000 2.218 156 D HA 0.076 4.716 4.640 -0.000 0.000 0.204 156 D C 0.356 176.677 176.300 0.035 0.000 0.976 156 D CA 0.698 54.723 54.000 0.043 0.000 0.853 156 D CB 0.068 40.873 40.800 0.010 0.000 0.939 156 D HN 0.550 nan 8.370 nan 0.000 0.481 157 I N 0.552 121.159 120.570 0.061 0.000 2.571 157 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 157 I C -1.290 174.880 176.117 0.087 0.000 1.115 157 I CA -0.650 60.685 61.300 0.059 0.000 1.045 157 I CB 1.948 39.973 38.000 0.042 0.000 1.238 157 I HN -0.294 nan 8.210 nan 0.000 0.424 158 Q N 6.701 126.551 119.800 0.083 0.000 2.293 158 Q HA 0.297 4.637 4.340 -0.000 0.000 0.261 158 Q C -1.377 174.701 176.000 0.130 0.000 0.960 158 Q CA -0.669 55.194 55.803 0.100 0.000 0.882 158 Q CB 1.177 29.961 28.738 0.076 0.000 1.275 158 Q HN 0.643 nan 8.270 nan 0.000 0.445 159 H N 5.259 124.368 119.070 0.065 0.000 2.517 159 H HA 0.438 4.994 4.556 -0.000 0.000 0.317 159 H C -1.173 174.179 175.328 0.039 0.000 1.080 159 H CA -0.240 55.849 56.048 0.067 0.000 1.301 159 H CB 0.548 30.351 29.762 0.068 0.000 1.425 159 H HN 0.633 nan 8.280 nan 0.000 0.471 160 I N 5.216 125.644 120.570 -0.236 0.000 2.533 160 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 160 I C -0.131 175.767 176.117 -0.365 0.000 1.056 160 I CA -0.703 60.494 61.300 -0.173 0.000 1.057 160 I CB 2.124 40.061 38.000 -0.106 0.000 1.240 160 I HN 0.374 nan 8.210 nan 0.000 0.423 161 R N 4.286 124.667 120.500 -0.198 0.000 2.295 161 R HA 0.556 4.896 4.340 -0.000 0.000 0.324 161 R C -1.369 174.765 176.300 -0.277 0.000 0.968 161 R CA -0.484 55.488 56.100 -0.213 0.000 0.837 161 R CB 1.590 31.875 30.300 -0.025 0.000 1.133 161 R HN 0.553 nan 8.270 nan 0.000 0.450 162 C N 3.549 122.609 119.300 -0.400 0.000 2.814 162 C HA 0.190 4.650 4.460 -0.000 0.000 0.269 162 C C -0.014 174.879 174.990 -0.163 0.000 1.090 162 C CA -0.707 58.142 59.018 -0.282 0.000 1.492 162 C CB 0.097 27.598 27.740 -0.398 0.000 1.825 162 C HN 0.788 nan 8.230 nan 0.000 0.442 163 E N 2.531 122.682 120.200 -0.081 0.000 2.415 163 E HA 0.278 4.628 4.350 -0.000 0.000 0.263 163 E C -0.499 176.100 176.600 -0.002 0.000 0.995 163 E CA 0.654 57.034 56.400 -0.033 0.000 0.915 163 E CB 0.796 30.495 29.700 -0.002 0.000 0.951 163 E HN 0.595 nan 8.360 nan 0.000 0.449 164 I N 2.757 123.333 120.570 0.011 0.000 2.582 164 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 164 I C 0.016 176.167 176.117 0.057 0.000 1.066 164 I CA -0.949 60.374 61.300 0.040 0.000 1.053 164 I CB 1.920 39.947 38.000 0.044 0.000 1.241 164 I HN 0.285 nan 8.210 nan 0.000 0.421 165 R N 2.667 123.211 120.500 0.073 0.000 2.522 165 R HA 0.058 4.398 4.340 -0.000 0.000 0.284 165 R C -0.445 175.926 176.300 0.119 0.000 1.032 165 R CA -0.277 55.878 56.100 0.091 0.000 1.049 165 R CB 0.210 30.566 30.300 0.093 0.000 0.956 165 R HN 0.436 nan 8.270 nan 0.000 0.422 166 D N 1.595 122.075 120.400 0.133 0.000 2.372 166 D HA -0.065 4.575 4.640 -0.000 0.000 0.243 166 D C 0.125 176.608 176.300 0.304 0.000 1.121 166 D CA -0.042 54.064 54.000 0.176 0.000 0.898 166 D CB 0.345 41.226 40.800 0.135 0.000 1.202 166 D HN 0.427 nan 8.370 nan 0.000 0.428 167 F N 1.525 121.541 119.950 0.109 0.000 3.074 167 F HA -0.232 4.295 4.527 -0.000 0.000 0.289 167 F C -0.728 175.211 175.800 0.231 0.000 0.863 167 F CA 0.765 58.865 58.000 0.167 0.000 1.121 167 F CB -1.068 38.021 39.000 0.147 0.000 1.169 167 F HN 0.433 nan 8.300 nan 0.000 0.570 168 D N 0.212 120.754 120.400 0.237 0.000 2.336 168 D HA 0.656 5.296 4.640 -0.000 0.000 0.248 168 D C 0.754 177.148 176.300 0.157 0.000 1.326 168 D CA 0.472 54.547 54.000 0.125 0.000 0.973 168 D CB 0.903 41.765 40.800 0.103 0.000 1.255 168 D HN 0.138 nan 8.370 nan 0.000 0.558 169 A N 3.158 126.081 122.820 0.173 0.000 2.015 169 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 169 A C 1.710 179.408 177.584 0.190 0.000 1.163 169 A CA 0.664 52.809 52.037 0.180 0.000 0.646 169 A CB -0.532 18.586 19.000 0.197 0.000 0.806 169 A HN 0.573 nan 8.150 nan 0.000 0.448 170 F N 0.722 120.717 119.950 0.075 0.000 2.128 170 F HA -0.086 4.441 4.527 -0.000 0.000 0.295 170 F C 1.846 177.685 175.800 0.066 0.000 1.100 170 F CA 1.867 59.921 58.000 0.090 0.000 1.260 170 F CB -0.171 38.854 39.000 0.041 0.000 1.009 170 F HN 0.327 nan 8.300 nan 0.000 0.476 171 D N 0.220 120.730 120.400 0.183 0.000 2.117 171 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 171 D C 2.455 178.766 176.300 0.019 0.000 0.987 171 D CA 1.113 55.166 54.000 0.089 0.000 0.829 171 D CB -0.276 40.599 40.800 0.124 0.000 0.961 171 D HN 0.361 nan 8.370 nan 0.000 0.460 172 L N 0.203 121.454 121.223 0.046 0.000 1.978 172 L HA -0.191 4.149 4.340 -0.000 0.000 0.218 172 L C 1.774 178.645 176.870 0.000 0.000 1.075 172 L CA 1.211 56.074 54.840 0.038 0.000 0.767 172 L CB -0.345 41.751 42.059 0.062 0.000 0.890 172 L HN 0.129 nan 8.230 nan 0.000 0.434 176 L N 1.971 123.261 121.223 0.113 0.000 2.021 176 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 176 L C -0.768 176.283 176.870 0.302 0.000 1.074 176 L CA 2.373 57.301 54.840 0.146 0.000 0.760 176 L CB -1.241 40.868 42.059 0.084 0.000 0.889 176 L HN 0.077 nan 8.230 nan 0.000 0.433 177 P HA -0.209 nan 4.420 nan 0.000 0.214 177 P C 1.377 179.005 177.300 0.546 0.000 1.163 177 P CA 2.029 65.415 63.100 0.477 0.000 0.889 177 P CB -0.033 31.775 31.700 0.180 0.000 0.790 178 A N -1.038 122.012 122.820 0.383 0.000 1.968 178 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 178 A C 2.318 180.057 177.584 0.258 0.000 1.169 178 A CA 1.374 53.581 52.037 0.282 0.000 0.638 178 A CB -1.557 17.560 19.000 0.194 0.000 0.812 178 A HN 0.012 nan 8.150 nan 0.000 0.446 179 V N -0.353 119.714 119.914 0.256 0.000 2.270 179 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 179 V C 2.577 178.866 176.094 0.325 0.000 1.043 179 V CA 2.031 64.503 62.300 0.287 0.000 1.014 179 V CB -0.731 31.232 31.823 0.233 0.000 0.645 179 V HN 0.360 nan 8.190 nan 0.000 0.447 180 V N 0.960 121.038 119.914 0.273 0.000 2.407 180 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 180 V C 2.645 178.932 176.094 0.322 0.000 1.055 180 V CA 2.069 64.520 62.300 0.253 0.000 1.049 180 V CB -1.530 30.446 31.823 0.256 0.000 0.662 180 V HN 0.620 nan 8.190 nan 0.000 0.455 181 G N 0.015 109.024 108.800 0.349 0.000 2.476 181 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 181 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 181 G C 1.686 176.756 174.900 0.284 0.000 1.164 181 G CA 1.751 47.033 45.100 0.303 0.000 0.768 181 G HN 0.480 nan 8.290 nan 0.000 0.560 182 T N 0.945 115.657 114.554 0.264 0.000 2.788 182 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 182 T C 2.237 177.068 174.700 0.219 0.000 1.044 182 T CA 1.137 63.401 62.100 0.274 0.000 1.139 182 T CB -0.198 68.881 68.868 0.351 0.000 0.867 182 T HN 0.131 nan 8.240 nan 0.000 0.454 183 L N 0.503 121.730 121.223 0.006 0.000 2.046 183 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 183 L C 2.159 178.944 176.870 -0.143 0.000 1.077 183 L CA 1.641 56.153 54.840 -0.546 0.000 0.747 183 L CB -0.929 40.574 42.059 -0.927 0.000 0.896 183 L HN 0.297 nan 8.230 nan 0.000 0.432 184 Y N 0.602 120.932 120.300 0.051 0.000 2.165 184 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 184 Y C 2.294 178.258 175.900 0.107 0.000 1.155 184 Y CA 2.082 60.311 58.100 0.215 0.000 1.164 184 Y CB -0.207 38.390 38.460 0.228 0.000 0.978 184 Y HN 0.187 nan 8.280 nan 0.000 0.513 185 K N -0.241 120.147 120.400 -0.019 0.000 2.217 185 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 185 K C 2.277 178.825 176.600 -0.087 0.000 1.051 185 K CA 0.812 57.025 56.287 -0.123 0.000 0.952 185 K CB -0.237 32.268 32.500 0.009 0.000 0.736 185 K HN 0.407 nan 8.250 nan 0.000 0.453 186 A N 1.236 124.032 122.820 -0.041 0.000 1.897 186 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 186 A C 2.385 179.928 177.584 -0.069 0.000 1.181 186 A CA 1.030 53.051 52.037 -0.027 0.000 0.620 186 A CB -0.479 18.530 19.000 0.016 0.000 0.821 186 A HN 0.032 nan 8.150 nan 0.000 0.443 187 V N 0.181 120.028 119.914 -0.112 0.000 2.358 187 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 187 V C 2.409 178.464 176.094 -0.065 0.000 1.047 187 V CA 2.280 64.528 62.300 -0.085 0.000 1.035 187 V CB -0.675 31.113 31.823 -0.058 0.000 0.658 187 V HN 0.518 nan 8.190 nan 0.000 0.452 188 K N -0.263 120.061 120.400 -0.126 0.000 2.097 188 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 188 K C 2.401 178.952 176.600 -0.081 0.000 1.049 188 K CA 1.561 57.767 56.287 -0.135 0.000 0.933 188 K CB -0.181 32.158 32.500 -0.267 0.000 0.717 188 K HN 0.346 nan 8.250 nan 0.000 0.442 189 R N 0.452 120.910 120.500 -0.070 0.000 2.075 189 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 189 R C 1.394 177.683 176.300 -0.019 0.000 1.114 189 R CA 1.320 57.397 56.100 -0.037 0.000 0.972 189 R CB 0.149 30.433 30.300 -0.025 0.000 0.869 189 R HN 0.138 nan 8.270 nan 0.000 0.437 190 N N -0.532 118.158 118.700 -0.017 0.000 2.439 190 N HA 0.103 4.843 4.740 -0.000 0.000 0.176 190 N C 0.923 176.431 175.510 -0.003 0.000 1.029 190 N CA 1.016 54.064 53.050 -0.004 0.000 0.886 190 N CB 0.256 38.745 38.487 0.003 0.000 1.057 190 N HN 0.376 nan 8.380 nan 0.000 0.437 191 G N 0.296 109.092 108.800 -0.008 0.000 2.564 191 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.273 191 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.273 191 G C 0.608 175.514 174.900 0.010 0.000 1.242 191 G CA 0.467 45.569 45.100 0.004 0.000 0.951 191 G HN 0.857 nan 8.290 nan 0.000 0.564 192 G N -2.166 106.646 108.800 0.021 0.000 2.596 192 G HA2 0.081 4.041 3.960 -0.000 0.000 0.295 192 G HA3 0.081 4.041 3.960 -0.000 0.000 0.295 192 G C 0.392 175.315 174.900 0.038 0.000 1.240 192 G CA 1.651 46.768 45.100 0.029 0.000 0.985 192 G HN 2.093 nan 8.290 nan 0.000 0.555 193 V N 0.928 120.865 119.914 0.038 0.000 2.483 193 V HA 0.631 4.750 4.120 -0.000 0.000 0.295 193 V C 0.408 176.501 176.094 -0.001 0.000 1.035 193 V CA 0.088 62.411 62.300 0.038 0.000 0.896 193 V CB 1.684 33.552 31.823 0.075 0.000 0.986 193 V HN 0.912 nan 8.190 nan 0.000 0.447 194 T N 4.223 118.756 114.554 -0.035 0.000 2.749 194 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 194 T C -0.846 173.820 174.700 -0.057 0.000 0.970 194 T CA -0.099 61.961 62.100 -0.066 0.000 0.980 194 T CB 0.437 69.202 68.868 -0.172 0.000 0.924 194 T HN 0.540 nan 8.240 nan 0.000 0.456 195 Y N 4.082 124.312 120.300 -0.116 0.000 2.504 195 Y HA 0.491 5.041 4.550 -0.000 0.000 0.339 195 Y C -0.604 175.294 175.900 -0.003 0.000 0.974 195 Y CA -0.726 57.312 58.100 -0.104 0.000 1.232 195 Y CB 0.433 38.827 38.460 -0.111 0.000 1.108 195 Y HN 0.376 nan 8.280 nan 0.000 0.509 196 V N 7.250 126.995 119.914 -0.281 0.000 2.370 196 V HA 0.300 4.420 4.120 -0.000 0.000 0.279 196 V C -0.725 175.244 176.094 -0.208 0.000 1.029 196 V CA -0.395 61.819 62.300 -0.143 0.000 0.870 196 V CB 0.566 32.295 31.823 -0.155 0.000 0.984 196 V HN 0.847 nan 8.190 nan 0.000 0.451 197 H N 2.096 121.104 119.070 -0.103 0.000 2.930 197 H HA 0.808 5.364 4.556 -0.000 0.000 0.371 197 H C -0.238 175.084 175.328 -0.010 0.000 1.169 197 H CA -0.195 55.803 56.048 -0.083 0.000 1.157 197 H CB 1.749 31.548 29.762 0.061 0.000 1.789 197 H HN 0.513 nan 8.280 nan 0.000 0.547 198 S N 1.640 117.385 115.700 0.075 0.000 3.617 198 S HA 0.306 4.776 4.470 -0.000 0.000 0.220 198 S C 0.650 175.335 174.600 0.142 0.000 1.040 198 S CA 0.065 58.293 58.200 0.047 0.000 1.454 198 S CB 0.339 63.539 63.200 -0.000 0.000 1.045 198 S HN 0.652 nan 8.310 nan 0.000 0.658 199 T N 1.564 116.116 114.554 -0.003 0.000 2.837 199 T HA 0.307 4.657 4.350 -0.000 0.000 0.248 199 T C 1.903 176.290 174.700 -0.522 0.000 1.033 199 T CA 1.016 63.036 62.100 -0.133 0.000 1.150 199 T CB -0.736 68.089 68.868 -0.071 0.000 0.865 199 T HN 0.640 nan 8.240 nan 0.000 0.425 200 A N 0.432 122.922 122.820 -0.550 0.000 2.147 200 A HA 0.590 4.910 4.320 -0.000 0.000 0.211 200 A C 1.394 178.831 177.584 -0.245 0.000 1.160 200 A CA 0.790 52.392 52.037 -0.725 0.000 0.781 200 A CB -0.845 17.899 19.000 -0.427 0.000 0.842 200 A HN 0.793 nan 8.150 nan 0.000 0.475 204 R N 0.919 121.449 120.500 0.050 0.000 2.066 204 R HA 0.234 4.574 4.340 -0.000 0.000 0.232 204 R C 2.969 179.275 176.300 0.010 0.000 1.131 204 R CA 1.696 57.818 56.100 0.037 0.000 0.955 204 R CB -0.341 29.981 30.300 0.036 0.000 0.851 204 R HN 0.380 nan 8.270 nan 0.000 0.432 205 A N 1.571 124.385 122.820 -0.010 0.000 1.877 205 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 205 A C -0.445 177.108 177.584 -0.052 0.000 1.186 205 A CA 1.160 53.175 52.037 -0.037 0.000 0.620 205 A CB -1.391 17.574 19.000 -0.057 0.000 0.822 205 A HN 0.168 nan 8.150 nan 0.000 0.443 206 P HA -0.114 nan 4.420 nan 0.000 0.216 206 P C 1.685 178.959 177.300 -0.042 0.000 1.150 206 P CA 1.921 64.988 63.100 -0.055 0.000 0.837 206 P CB -0.097 31.575 31.700 -0.048 0.000 0.786 207 A N -0.730 122.077 122.820 -0.021 0.000 1.898 207 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 207 A C 2.329 179.875 177.584 -0.063 0.000 1.181 207 A CA 1.594 53.614 52.037 -0.028 0.000 0.620 207 A CB -1.625 17.375 19.000 -0.000 0.000 0.819 207 A HN 0.013 nan 8.150 nan 0.000 0.442 208 V N -0.089 119.797 119.914 -0.047 0.000 2.295 208 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 208 V C 3.053 179.103 176.094 -0.074 0.000 1.049 208 V CA 1.992 64.259 62.300 -0.054 0.000 1.024 208 V CB -1.169 30.659 31.823 0.008 0.000 0.648 208 V HN 0.603 nan 8.190 nan 0.000 0.447 209 A N -0.809 121.966 122.820 -0.075 0.000 1.930 209 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 209 A C 2.261 179.827 177.584 -0.030 0.000 1.175 209 A CA 1.670 53.668 52.037 -0.065 0.000 0.627 209 A CB -0.479 18.460 19.000 -0.100 0.000 0.815 209 A HN 0.479 nan 8.150 nan 0.000 0.443 210 L N -0.620 120.563 121.223 -0.068 0.000 2.056 210 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 210 L C 2.706 179.523 176.870 -0.088 0.000 1.078 210 L CA 1.979 56.772 54.840 -0.079 0.000 0.749 210 L CB -0.492 41.525 42.059 -0.071 0.000 0.901 210 L HN 0.403 nan 8.230 nan 0.000 0.433 211 T N -1.242 113.204 114.554 -0.180 0.000 2.720 211 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 211 T C 0.716 175.176 174.700 -0.400 0.000 1.037 211 T CA 0.904 62.736 62.100 -0.448 0.000 1.144 211 T CB -0.401 68.061 68.868 -0.677 0.000 0.864 211 T HN 0.260 nan 8.240 nan 0.000 0.444 215 W N 1.406 122.572 121.300 -0.224 0.000 2.443 215 W HA 0.218 4.878 4.660 -0.000 0.000 0.296 215 W C 2.093 178.424 176.519 -0.314 0.000 1.202 215 W CA 1.960 59.072 57.345 -0.389 0.000 1.312 215 W CB -1.189 28.093 29.460 -0.296 0.000 1.120 215 W HN -0.074 nan 8.180 nan 0.000 0.536 216 V N -0.708 119.131 119.914 -0.124 0.000 2.581 216 V HA -0.085 4.035 4.120 -0.000 0.000 0.240 216 V C 1.975 177.954 176.094 -0.192 0.000 1.054 216 V CA 1.238 63.376 62.300 -0.270 0.000 1.076 216 V CB -0.819 30.634 31.823 -0.617 0.000 0.748 216 V HN -0.053 nan 8.190 nan 0.000 0.474 217 Q N 0.339 120.033 119.800 -0.178 0.000 2.297 217 Q HA 0.104 4.444 4.340 -0.000 0.000 0.204 217 Q C 1.605 177.610 176.000 0.007 0.000 0.962 217 Q CA 1.324 57.129 55.803 0.004 0.000 0.879 217 Q CB 0.227 29.113 28.738 0.247 0.000 0.947 217 Q HN 0.751 nan 8.270 nan 0.000 0.462 218 G N -1.762 107.065 108.800 0.045 0.000 2.159 218 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.227 218 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.227 218 G C -0.439 174.494 174.900 0.055 0.000 0.986 218 G CA -0.084 45.022 45.100 0.011 0.000 0.651 218 G HN 0.288 nan 8.290 nan 0.000 0.523 219 Y N 1.054 121.417 120.300 0.106 0.000 2.457 219 Y HA 0.413 4.963 4.550 -0.000 0.000 0.341 219 Y C 1.445 177.484 175.900 0.232 0.000 1.240 219 Y CA 0.281 58.460 58.100 0.132 0.000 1.437 219 Y CB 0.557 39.084 38.460 0.113 0.000 1.328 219 Y HN 0.052 nan 8.280 nan 0.000 0.588 220 K N 2.127 122.724 120.400 0.328 0.000 2.326 220 K HA 0.147 4.466 4.320 -0.000 0.000 0.275 220 K C -0.240 176.415 176.600 0.092 0.000 1.018 220 K CA -0.674 55.757 56.287 0.239 0.000 0.962 220 K CB 0.589 33.170 32.500 0.135 0.000 0.953 220 K HN 0.410 nan 8.250 nan 0.000 0.475 224 A N 1.743 124.563 122.820 -0.001 0.000 1.930 224 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 224 A C 2.133 179.640 177.584 -0.128 0.000 1.175 224 A CA 1.648 53.561 52.037 -0.206 0.000 0.627 224 A CB -1.157 17.674 19.000 -0.281 0.000 0.815 224 A HN 0.556 nan 8.150 nan 0.000 0.443 225 H N -0.013 118.970 119.070 -0.144 0.000 2.319 225 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 225 H C 2.099 177.370 175.328 -0.095 0.000 1.092 225 H CA 2.062 58.038 56.048 -0.121 0.000 1.302 225 H CB -0.087 29.607 29.762 -0.114 0.000 1.373 225 H HN 0.504 nan 8.280 nan 0.000 0.497 226 K N 0.138 120.469 120.400 -0.116 0.000 2.147 226 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 226 K C 2.404 178.919 176.600 -0.141 0.000 1.049 226 K CA 1.089 57.292 56.287 -0.139 0.000 0.936 226 K CB -0.044 32.440 32.500 -0.026 0.000 0.722 226 K HN 0.190 nan 8.250 nan 0.000 0.446 227 L N 1.252 122.406 121.223 -0.117 0.000 2.005 227 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 227 L C 0.978 177.768 176.870 -0.132 0.000 1.072 227 L CA 1.126 55.906 54.840 -0.101 0.000 0.744 227 L CB -0.557 41.441 42.059 -0.101 0.000 0.895 227 L HN 0.188 nan 8.230 nan 0.000 0.433 231 K N 1.347 121.699 120.400 -0.079 0.000 2.287 231 K HA 0.356 4.676 4.320 -0.000 0.000 0.199 231 K C 0.788 177.349 176.600 -0.065 0.000 1.061 231 K CA 0.272 56.529 56.287 -0.051 0.000 0.976 231 K CB 0.428 32.910 32.500 -0.029 0.000 0.898 231 K HN 0.549 nan 8.250 nan 0.000 0.492 232 R N 0.864 121.304 120.500 -0.100 0.000 2.574 232 R HA 0.249 4.589 4.340 -0.000 0.000 0.288 232 R C -1.181 175.015 176.300 -0.172 0.000 1.004 232 R CA -0.121 55.910 56.100 -0.114 0.000 0.895 232 R CB 1.618 31.857 30.300 -0.103 0.000 1.191 232 R HN -0.197 nan 8.270 nan 0.000 0.444 233 S N 3.986 119.581 115.700 -0.174 0.000 2.503 233 S HA 0.184 4.654 4.470 -0.000 0.000 0.317 233 S C -0.044 174.309 174.600 -0.411 0.000 1.162 233 S CA -0.279 57.757 58.200 -0.272 0.000 1.124 233 S CB -0.933 62.161 63.200 -0.176 0.000 1.207 233 S HN 0.630 nan 8.310 nan 0.000 0.538 234 C N 1.306 120.249 119.300 -0.596 0.000 3.323 234 C HA 0.840 5.300 4.460 -0.000 0.000 0.324 234 C C -1.064 173.406 174.990 -0.868 0.000 1.428 234 C CA -1.272 57.373 59.018 -0.621 0.000 1.368 234 C CB 0.374 27.963 27.740 -0.250 0.000 1.731 234 C HN 0.573 nan 8.230 nan 0.000 0.455 235 F N 1.268 121.233 119.950 0.024 0.000 2.584 235 F HA 0.450 4.977 4.527 -0.000 0.000 0.328 235 F C -2.122 173.710 175.800 0.054 0.000 1.407 235 F CA -1.680 56.347 58.000 0.046 0.000 1.145 235 F CB 0.243 39.269 39.000 0.043 0.000 1.440 235 F HN 0.405 nan 8.300 nan 0.000 0.580 236 P HA 0.162 nan 4.420 nan 0.000 0.275 236 P C -0.649 176.710 177.300 0.098 0.000 1.227 236 P CA -0.481 62.683 63.100 0.106 0.000 0.781 236 P CB 1.244 32.988 31.700 0.073 0.000 0.906 237 K N 2.292 122.737 120.400 0.074 0.000 2.183 237 K HA 0.127 4.447 4.320 -0.000 0.000 0.272 237 K C 1.087 177.687 176.600 -0.001 0.000 1.113 237 K CA -0.427 55.892 56.287 0.053 0.000 0.949 237 K CB -0.074 32.474 32.500 0.079 0.000 1.365 237 K HN 0.231 nan 8.250 nan 0.000 0.420 238 L N 2.060 123.253 121.223 -0.050 0.000 2.079 238 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 238 L C 1.734 178.564 176.870 -0.068 0.000 1.081 238 L CA 1.793 56.567 54.840 -0.111 0.000 0.752 238 L CB -0.581 41.352 42.059 -0.209 0.000 0.896 238 L HN 0.641 nan 8.230 nan 0.000 0.433 239 D N -0.972 119.404 120.400 -0.040 0.000 2.144 239 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 239 D C 2.157 178.457 176.300 0.001 0.000 0.984 239 D CA 1.167 55.152 54.000 -0.025 0.000 0.834 239 D CB 0.169 40.956 40.800 -0.023 0.000 0.955 239 D HN 0.283 nan 8.370 nan 0.000 0.465 240 A N -0.010 122.820 122.820 0.016 0.000 1.930 240 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 240 A C 2.324 179.932 177.584 0.041 0.000 1.175 240 A CA 0.973 53.028 52.037 0.030 0.000 0.627 240 A CB -0.660 18.364 19.000 0.040 0.000 0.815 240 A HN 0.369 nan 8.150 nan 0.000 0.443 241 I N -0.892 119.694 120.570 0.026 0.000 2.202 241 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 241 I C 2.742 178.962 176.117 0.172 0.000 1.091 241 I CA 1.244 62.577 61.300 0.055 0.000 1.368 241 I CB -0.407 37.576 38.000 -0.029 0.000 1.058 241 I HN 0.268 nan 8.210 nan 0.000 0.410 242 R N 0.823 121.384 120.500 0.102 0.000 2.091 242 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 242 R C 2.046 178.422 176.300 0.127 0.000 1.136 242 R CA 1.999 58.176 56.100 0.127 0.000 0.959 242 R CB -0.547 29.775 30.300 0.038 0.000 0.856 242 R HN 0.427 nan 8.270 nan 0.000 0.437 243 N N 0.230 118.978 118.700 0.081 0.000 2.188 243 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 243 N C 1.690 177.242 175.510 0.070 0.000 1.018 243 N CA 1.149 54.232 53.050 0.056 0.000 0.858 243 N CB -0.070 38.434 38.487 0.027 0.000 0.989 243 N HN 0.216 nan 8.380 nan 0.000 0.426 244 A N 0.082 122.978 122.820 0.127 0.000 1.933 244 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 244 A C 2.201 179.887 177.584 0.169 0.000 1.175 244 A CA 1.830 53.973 52.037 0.177 0.000 0.628 244 A CB -1.062 18.122 19.000 0.306 0.000 0.814 244 A HN 0.257 nan 8.150 nan 0.000 0.444 245 T N 0.458 115.190 114.554 0.296 0.000 2.708 245 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 245 T C 1.780 176.425 174.700 -0.092 0.000 1.037 245 T CA 1.664 63.817 62.100 0.089 0.000 1.146 245 T CB -0.435 68.638 68.868 0.343 0.000 0.865 245 T HN 0.455 nan 8.240 nan 0.000 0.435 246 I N 1.338 121.903 120.570 -0.009 0.000 2.315 246 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 246 I C 2.247 178.313 176.117 -0.084 0.000 1.117 246 I CA 1.042 62.316 61.300 -0.042 0.000 1.404 246 I CB -0.409 37.590 38.000 -0.001 0.000 1.071 246 I HN 0.101 nan 8.210 nan 0.000 0.419 247 D N 1.078 121.430 120.400 -0.080 0.000 2.149 247 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 247 D C 2.244 178.420 176.300 -0.207 0.000 0.990 247 D CA 1.421 55.357 54.000 -0.107 0.000 0.839 247 D CB -0.128 40.623 40.800 -0.082 0.000 0.948 247 D HN 0.379 nan 8.370 nan 0.000 0.460 248 I N 0.165 120.530 120.570 -0.341 0.000 2.286 248 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 248 I C 2.326 178.234 176.117 -0.349 0.000 1.104 248 I CA 0.579 61.558 61.300 -0.536 0.000 1.397 248 I CB -0.023 37.451 38.000 -0.876 0.000 1.072 248 I HN -0.051 nan 8.210 nan 0.000 0.417 249 L N -0.010 121.049 121.223 -0.274 0.000 2.095 249 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 249 L C 2.574 179.372 176.870 -0.120 0.000 1.080 249 L CA 1.807 56.533 54.840 -0.190 0.000 0.759 249 L CB -0.644 41.312 42.059 -0.171 0.000 0.914 249 L HN 0.390 nan 8.230 nan 0.000 0.439 250 T N -3.819 110.675 114.554 -0.100 0.000 2.990 250 T HA 0.449 4.799 4.350 -0.000 0.000 0.250 250 T C 0.923 175.594 174.700 -0.048 0.000 1.041 250 T CA 0.316 62.381 62.100 -0.060 0.000 1.010 250 T CB 0.654 69.498 68.868 -0.040 0.000 1.003 250 T HN 0.449 nan 8.240 nan 0.000 0.499 251 G N 1.021 109.782 108.800 -0.065 0.000 2.685 251 G HA2 0.106 4.066 3.960 -0.000 0.000 0.387 251 G HA3 0.106 4.066 3.960 -0.000 0.000 0.387 251 G C -1.359 173.527 174.900 -0.023 0.000 1.324 251 G CA -0.502 44.572 45.100 -0.043 0.000 0.878 251 G HN 0.613 nan 8.290 nan 0.000 0.527 252 L N 0.619 121.840 121.223 -0.004 0.000 2.287 252 L HA 0.680 5.020 4.340 -0.000 0.000 0.287 252 L C 0.120 177.008 176.870 0.030 0.000 1.022 252 L CA -0.479 54.372 54.840 0.018 0.000 0.814 252 L CB 1.252 43.324 42.059 0.023 0.000 1.217 252 L HN 0.532 nan 8.230 nan 0.000 0.420 253 K N 6.187 126.612 120.400 0.043 0.000 2.449 253 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 253 K C -0.796 175.839 176.600 0.058 0.000 0.989 253 K CA -0.626 55.686 56.287 0.042 0.000 0.916 253 K CB 1.559 34.081 32.500 0.037 0.000 1.136 253 K HN 0.449 nan 8.250 nan 0.000 0.439 254 R N 2.364 122.892 120.500 0.047 0.000 2.474 254 R HA 0.427 4.767 4.340 -0.000 0.000 0.295 254 R C -0.289 176.029 176.300 0.031 0.000 0.980 254 R CA -0.789 55.338 56.100 0.045 0.000 0.934 254 R CB 1.532 31.852 30.300 0.033 0.000 1.101 254 R HN 0.404 nan 8.270 nan 0.000 0.469 255 K N 0.888 121.305 120.400 0.028 0.000 2.435 255 K HA 0.294 4.614 4.320 -0.000 0.000 0.251 255 K C -0.756 175.842 176.600 -0.003 0.000 0.954 255 K CA -0.776 55.522 56.287 0.018 0.000 0.820 255 K CB 2.573 35.094 32.500 0.034 0.000 1.292 255 K HN 0.417 nan 8.250 nan 0.000 0.436 256 T N 1.549 116.096 114.554 -0.010 0.000 2.834 256 T HA 0.160 4.510 4.350 -0.000 0.000 0.298 256 T C -0.140 174.545 174.700 -0.025 0.000 0.966 256 T CA -0.296 61.787 62.100 -0.027 0.000 1.141 256 T CB 0.389 69.243 68.868 -0.024 0.000 0.905 256 T HN 0.138 nan 8.240 nan 0.000 0.535 257 V N 4.262 124.147 119.914 -0.050 0.000 2.448 257 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 257 V C 0.355 176.412 176.094 -0.061 0.000 1.025 257 V CA -0.757 61.516 62.300 -0.046 0.000 0.859 257 V CB 1.973 33.758 31.823 -0.063 0.000 0.988 257 V HN 0.932 nan 8.190 nan 0.000 0.431 258 T N 6.929 121.463 114.554 -0.033 0.000 2.758 258 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 258 T C -0.376 174.321 174.700 -0.005 0.000 0.981 258 T CA -0.232 61.854 62.100 -0.024 0.000 0.965 258 T CB 0.596 69.456 68.868 -0.012 0.000 0.927 258 T HN 0.359 nan 8.240 nan 0.000 0.448 259 L N 3.977 125.196 121.223 -0.006 0.000 2.313 259 L HA 0.683 5.023 4.340 -0.000 0.000 0.283 259 L C 0.631 177.614 176.870 0.189 0.000 1.013 259 L CA -0.892 53.985 54.840 0.061 0.000 0.816 259 L CB 1.624 43.618 42.059 -0.109 0.000 1.236 259 L HN 0.676 nan 8.230 nan 0.000 0.419 260 T N 1.349 116.070 114.554 0.280 0.000 2.907 260 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 260 T C -0.935 174.009 174.700 0.406 0.000 1.043 260 T CA -0.784 61.528 62.100 0.354 0.000 1.003 260 T CB 2.307 71.337 68.868 0.270 0.000 1.084 260 T HN 0.436 nan 8.240 nan 0.000 0.483 261 L N 2.061 123.536 121.223 0.420 0.000 2.528 261 L HA 0.508 4.848 4.340 -0.000 0.000 0.267 261 L C -0.469 176.416 176.870 0.025 0.000 0.961 261 L CA -0.631 54.288 54.840 0.131 0.000 0.866 261 L CB 1.903 43.853 42.059 -0.181 0.000 1.248 261 L HN 0.978 nan 8.230 nan 0.000 0.404 262 K N 2.957 123.130 120.400 -0.378 0.000 2.447 262 K HA -0.014 4.306 4.320 -0.000 0.000 0.281 262 K C -0.345 176.081 176.600 -0.289 0.000 1.031 262 K CA -0.008 55.715 56.287 -0.940 0.000 1.019 262 K CB 0.550 32.549 32.500 -0.835 0.000 0.918 262 K HN 0.578 nan 8.250 nan 0.000 0.476 263 D N 3.818 124.074 120.400 -0.240 0.000 2.383 263 D HA 0.022 4.662 4.640 -0.000 0.000 0.252 263 D C -0.661 175.350 176.300 -0.481 0.000 1.166 263 D CA 0.256 54.194 54.000 -0.102 0.000 0.879 263 D CB 0.672 41.493 40.800 0.035 0.000 1.164 263 D HN 0.347 nan 8.370 nan 0.000 0.462 264 K N 2.863 122.576 120.400 -1.145 0.000 3.122 264 K HA 0.373 4.693 4.320 -0.000 0.000 0.193 264 K C 0.298 176.343 176.600 -0.925 0.000 1.141 264 K CA -0.422 55.319 56.287 -0.910 0.000 0.975 264 K CB 0.880 32.985 32.500 -0.658 0.000 1.173 264 K HN 0.668 nan 8.250 nan 0.000 0.546 265 G N 1.498 109.954 108.800 -0.573 0.000 2.298 265 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.287 265 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.287 265 G C -0.325 174.500 174.900 -0.123 0.000 1.075 265 G CA -0.255 44.689 45.100 -0.261 0.000 0.960 265 G HN 0.262 nan 8.290 nan 0.000 0.502 266 F N -0.125 119.892 119.950 0.112 0.000 2.378 266 F HA 0.677 5.204 4.527 -0.000 0.000 0.325 266 F C 1.422 177.311 175.800 0.149 0.000 1.097 266 F CA -0.702 57.330 58.000 0.054 0.000 1.079 266 F CB 1.702 40.641 39.000 -0.101 0.000 1.240 266 F HN -0.001 nan 8.300 nan 0.000 0.519 267 S N -0.060 115.786 115.700 0.242 0.000 2.545 267 S HA 0.201 4.671 4.470 -0.000 0.000 0.232 267 S C 0.430 175.092 174.600 0.103 0.000 1.070 267 S CA -0.032 58.281 58.200 0.189 0.000 0.923 267 S CB 0.359 63.620 63.200 0.102 0.000 0.806 267 S HN 0.509 nan 8.310 nan 0.000 0.506 268 R N 1.048 121.467 120.500 -0.136 0.000 2.515 268 R HA 0.589 4.929 4.340 -0.000 0.000 0.291 268 R C -2.171 173.792 176.300 -0.561 0.000 1.046 268 R CA -0.124 55.809 56.100 -0.279 0.000 0.914 268 R CB 1.656 31.868 30.300 -0.146 0.000 1.191 268 R HN 0.012 nan 8.270 nan 0.000 0.435 269 V N 4.534 123.971 119.914 -0.795 0.000 2.577 269 V HA 0.477 4.596 4.120 -0.000 0.000 0.303 269 V C -0.728 175.162 176.094 -0.341 0.000 1.042 269 V CA -0.641 61.225 62.300 -0.724 0.000 0.872 269 V CB 1.854 32.956 31.823 -1.202 0.000 0.998 269 V HN 0.884 nan 8.190 nan 0.000 0.423 270 E N 5.496 125.553 120.200 -0.239 0.000 2.433 270 E HA 0.659 5.009 4.350 -0.000 0.000 0.278 270 E C -1.446 175.036 176.600 -0.196 0.000 0.976 270 E CA -0.955 55.344 56.400 -0.170 0.000 0.793 270 E CB 3.100 32.694 29.700 -0.177 0.000 1.311 270 E HN 0.500 nan 8.360 nan 0.000 0.460 271 I N -1.514 118.924 120.570 -0.220 0.000 2.797 271 I HA 0.727 4.897 4.170 -0.000 0.000 0.307 271 I C -0.732 175.263 176.117 -0.203 0.000 1.033 271 I CA -0.702 60.437 61.300 -0.269 0.000 1.071 271 I CB 1.546 39.319 38.000 -0.377 0.000 1.255 271 I HN 0.551 nan 8.210 nan 0.000 0.445 272 S N 1.705 117.333 115.700 -0.121 0.000 2.634 272 S HA 0.901 5.371 4.470 -0.000 0.000 0.296 272 S C 0.095 174.464 174.600 -0.384 0.000 1.104 272 S CA 0.505 58.656 58.200 -0.081 0.000 0.920 272 S CB 1.288 64.657 63.200 0.282 0.000 1.111 272 S HN 1.863 nan 8.310 nan 0.000 0.493 273 G N 2.266 110.604 108.800 -0.770 0.000 2.554 273 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.253 273 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.253 273 G C 0.441 174.899 174.900 -0.735 0.000 1.172 273 G CA -0.136 44.073 45.100 -1.485 0.000 0.950 273 G HN 1.508 nan 8.290 nan 0.000 0.557 274 L N -0.681 120.232 121.223 -0.517 0.000 5.704 274 L HA -0.317 4.023 4.340 -0.000 0.000 0.053 274 L C 1.816 178.407 176.870 -0.465 0.000 2.571 274 L CA 2.934 57.562 54.840 -0.353 0.000 1.641 274 L CB -0.800 41.006 42.059 -0.422 0.000 2.792 274 L HN 1.202 nan 8.230 nan 0.000 0.961 275 D N -0.205 119.784 120.400 -0.686 0.000 2.402 275 D HA 0.129 4.769 4.640 -0.000 0.000 0.216 275 D C 1.088 177.095 176.300 -0.488 0.000 1.128 275 D CA 0.737 54.110 54.000 -1.046 0.000 0.833 275 D CB -0.016 39.694 40.800 -1.817 0.000 0.971 275 D HN 0.698 nan 8.370 nan 0.000 0.503 276 I N -4.241 116.121 120.570 -0.346 0.000 4.227 276 I HA 0.515 4.685 4.170 -0.000 0.000 0.334 276 I C 0.837 176.856 176.117 -0.162 0.000 1.341 276 I CA -0.055 61.123 61.300 -0.202 0.000 1.123 276 I CB 0.872 38.757 38.000 -0.192 0.000 1.097 276 I HN 0.037 nan 8.210 nan 0.000 0.399 277 G N 0.866 109.506 108.800 -0.267 0.000 2.699 277 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 277 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 277 G C -0.577 174.106 174.900 -0.362 0.000 1.301 277 G CA -0.183 44.746 45.100 -0.284 0.000 0.816 277 G HN 0.397 nan 8.290 nan 0.000 0.595 278 W N 0.360 121.490 121.300 -0.283 0.000 2.905 278 W HA 0.315 4.975 4.660 -0.000 0.000 0.251 278 W C 2.315 178.820 176.519 -0.022 0.000 1.305 278 W CA 0.622 57.772 57.345 -0.325 0.000 1.465 278 W CB 0.418 29.253 29.460 -1.041 0.000 1.122 278 W HN 0.901 nan 8.180 nan 0.000 0.659 279 G N -0.472 108.473 108.800 0.241 0.000 3.181 279 G HA2 0.075 4.035 3.960 -0.000 0.000 0.219 279 G HA3 0.075 4.035 3.960 -0.000 0.000 0.219 279 G C 0.411 175.409 174.900 0.163 0.000 1.182 279 G CA 0.004 45.264 45.100 0.266 0.000 0.791 279 G HN 0.013 nan 8.290 nan 0.000 0.537 280 Q N -0.114 119.752 119.800 0.110 0.000 2.421 280 Q HA 0.485 4.825 4.340 -0.000 0.000 0.280 280 Q C -0.781 175.223 176.000 0.006 0.000 1.085 280 Q CA -0.709 55.118 55.803 0.041 0.000 0.807 280 Q CB 2.735 31.469 28.738 -0.007 0.000 1.405 280 Q HN 0.534 nan 8.270 nan 0.000 0.419 281 R N 0.407 120.891 120.500 -0.026 0.000 2.725 281 R HA 0.810 5.150 4.340 -0.000 0.000 0.277 281 R C -0.571 175.678 176.300 -0.086 0.000 0.987 281 R CA -0.767 55.286 56.100 -0.078 0.000 0.901 281 R CB 1.231 31.469 30.300 -0.103 0.000 1.207 281 R HN 0.604 nan 8.270 nan 0.000 0.463 282 I N -0.991 119.512 120.570 -0.112 0.000 2.545 282 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 282 I C -2.646 173.421 176.117 -0.083 0.000 1.040 282 I CA -2.963 58.281 61.300 -0.093 0.000 1.068 282 I CB 2.428 40.364 38.000 -0.106 0.000 1.251 282 I HN 0.445 nan 8.210 nan 0.000 0.424 283 P HA 0.348 nan 4.420 nan 0.000 0.278 283 P C -0.814 176.518 177.300 0.052 0.000 1.238 283 P CA -0.279 62.818 63.100 -0.005 0.000 0.794 283 P CB 1.317 33.032 31.700 0.025 0.000 0.955 284 L N 0.818 122.121 121.223 0.133 0.000 2.416 284 L HA 0.568 4.907 4.340 -0.000 0.000 0.262 284 L C 1.056 178.176 176.870 0.418 0.000 1.093 284 L CA -0.567 54.428 54.840 0.258 0.000 0.801 284 L CB 0.812 43.087 42.059 0.360 0.000 1.191 284 L HN 0.325 nan 8.230 nan 0.000 0.459 285 T N 1.141 115.865 114.554 0.284 0.000 2.855 285 T HA 0.416 4.766 4.350 -0.000 0.000 0.281 285 T C -0.588 174.029 174.700 -0.138 0.000 1.007 285 T CA -0.561 61.609 62.100 0.117 0.000 1.009 285 T CB 1.005 69.892 68.868 0.031 0.000 0.983 285 T HN 0.405 nan 8.240 nan 0.000 0.455 286 L N 4.467 125.337 121.223 -0.588 0.000 2.283 286 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 286 L C 1.058 177.687 176.870 -0.402 0.000 1.073 286 L CA -0.604 53.694 54.840 -0.903 0.000 0.822 286 L CB 0.103 41.372 42.059 -1.317 0.000 1.186 286 L HN 0.883 nan 8.230 nan 0.000 0.436 287 G N 3.774 112.421 108.800 -0.255 0.000 2.313 287 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.250 287 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.250 287 G C 0.865 175.689 174.900 -0.126 0.000 1.281 287 G CA -0.391 44.633 45.100 -0.127 0.000 0.917 287 G HN 0.931 nan 8.290 nan 0.000 0.501 288 K N 1.850 122.191 120.400 -0.100 0.000 2.211 288 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 288 K C 2.044 178.610 176.600 -0.056 0.000 1.050 288 K CA 1.171 57.408 56.287 -0.083 0.000 0.945 288 K CB 0.163 32.623 32.500 -0.067 0.000 0.732 288 K HN 0.435 nan 8.250 nan 0.000 0.451 289 G N 1.217 109.993 108.800 -0.041 0.000 2.510 289 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.212 289 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.212 289 G C 1.631 176.529 174.900 -0.003 0.000 1.151 289 G CA 0.791 45.876 45.100 -0.024 0.000 0.817 289 G HN 0.459 nan 8.290 nan 0.000 0.534 290 T N -2.822 111.740 114.554 0.013 0.000 3.031 290 T HA 0.334 4.684 4.350 -0.000 0.000 0.254 290 T C 1.958 176.768 174.700 0.184 0.000 1.060 290 T CA 1.198 63.348 62.100 0.084 0.000 1.135 290 T CB -0.055 68.850 68.868 0.061 0.000 0.896 290 T HN 1.318 nan 8.240 nan 0.000 0.472 291 G N 1.144 109.987 108.800 0.071 0.000 2.176 291 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.252 291 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.252 291 G C -0.222 174.667 174.900 -0.018 0.000 1.024 291 G CA -0.059 45.031 45.100 -0.016 0.000 0.755 291 G HN 0.536 nan 8.290 nan 0.000 0.507 292 F N -0.830 119.061 119.950 -0.098 0.000 2.469 292 F HA 0.692 5.219 4.527 -0.000 0.000 0.332 292 F C 0.361 176.131 175.800 -0.051 0.000 1.103 292 F CA -1.411 56.584 58.000 -0.007 0.000 0.979 292 F CB 0.975 39.993 39.000 0.030 0.000 1.137 292 F HN 0.098 nan 8.300 nan 0.000 0.463 293 W N 5.121 126.519 121.300 0.164 0.000 2.303 293 W HA 0.532 5.191 4.660 -0.000 0.000 0.318 293 W C -0.478 176.150 176.519 0.183 0.000 1.362 293 W CA 0.004 57.438 57.345 0.147 0.000 1.234 293 W CB 0.306 29.843 29.460 0.129 0.000 1.248 293 W HN 0.158 nan 8.180 nan 0.000 0.546 294 I N 4.633 125.383 120.570 0.301 0.000 2.608 294 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 294 I C -0.797 175.407 176.117 0.145 0.000 1.049 294 I CA -1.160 60.258 61.300 0.197 0.000 1.063 294 I CB 1.718 39.781 38.000 0.105 0.000 1.248 294 I HN 0.110 nan 8.210 nan 0.000 0.424 295 L N 5.661 126.936 121.223 0.087 0.000 2.464 295 L HA 0.551 4.890 4.340 -0.000 0.000 0.266 295 L C -1.473 175.373 176.870 -0.041 0.000 0.965 295 L CA -0.572 54.273 54.840 0.009 0.000 0.833 295 L CB 2.098 44.136 42.059 -0.034 0.000 1.296 295 L HN 0.651 nan 8.230 nan 0.000 0.405 296 K N 4.958 125.324 120.400 -0.057 0.000 2.376 296 K HA 0.633 4.952 4.320 -0.000 0.000 0.257 296 K C -0.997 175.539 176.600 -0.106 0.000 0.939 296 K CA -0.877 55.367 56.287 -0.072 0.000 0.809 296 K CB 2.268 34.740 32.500 -0.047 0.000 1.121 296 K HN 0.386 nan 8.250 nan 0.000 0.425 297 R N 1.845 122.263 120.500 -0.136 0.000 2.686 297 R HA 0.258 4.598 4.340 -0.000 0.000 0.283 297 R C -0.765 175.444 176.300 -0.153 0.000 0.978 297 R CA -0.896 55.100 56.100 -0.174 0.000 0.897 297 R CB 1.693 31.833 30.300 -0.267 0.000 1.192 297 R HN 0.565 nan 8.270 nan 0.000 0.457 298 E N 3.511 123.628 120.200 -0.139 0.000 2.105 298 E HA 0.315 4.665 4.350 -0.000 0.000 0.285 298 E C -0.251 176.266 176.600 -0.138 0.000 1.055 298 E CA -0.219 56.120 56.400 -0.102 0.000 0.843 298 E CB 0.897 30.560 29.700 -0.060 0.000 1.067 298 E HN 0.330 nan 8.360 nan 0.000 0.398 299 L N 5.243 126.389 121.223 -0.128 0.000 2.386 299 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 299 L C -2.136 174.750 176.870 0.026 0.000 0.993 299 L CA -2.153 52.581 54.840 -0.177 0.000 0.819 299 L CB 2.339 44.153 42.059 -0.409 0.000 1.294 299 L HN 0.204 nan 8.230 nan 0.000 0.414 300 P HA 0.114 nan 4.420 nan 0.000 0.277 300 P C -0.797 176.724 177.300 0.368 0.000 1.276 300 P CA -0.489 62.750 63.100 0.232 0.000 0.788 300 P CB 0.551 32.400 31.700 0.248 0.000 1.114 301 E N -0.723 119.630 120.200 0.255 0.000 2.398 301 E HA 0.412 4.762 4.350 -0.000 0.000 0.263 301 E C 0.712 177.423 176.600 0.185 0.000 1.046 301 E CA 0.317 56.842 56.400 0.208 0.000 0.908 301 E CB -0.093 29.671 29.700 0.106 0.000 0.963 301 E HN 0.775 nan 8.360 nan 0.000 0.431 302 G N 1.163 109.977 108.800 0.023 0.000 2.293 302 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.282 302 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.282 302 G C -1.521 173.074 174.900 -0.508 0.000 1.299 302 G CA -0.818 44.120 45.100 -0.270 0.000 1.018 302 G HN 0.493 nan 8.290 nan 0.000 0.478 303 Q N -0.474 118.861 119.800 -0.774 0.000 2.304 303 Q HA 0.684 5.024 4.340 -0.000 0.000 0.270 303 Q C -1.802 173.834 176.000 -0.606 0.000 1.035 303 Q CA -0.706 54.797 55.803 -0.500 0.000 0.781 303 Q CB 1.333 29.944 28.738 -0.212 0.000 1.261 303 Q HN 0.455 nan 8.270 nan 0.000 0.444 304 F N 1.889 121.963 119.950 0.205 0.000 2.499 304 F HA 0.384 4.911 4.527 -0.000 0.000 0.333 304 F C 0.011 175.967 175.800 0.260 0.000 1.138 304 F CA -0.784 57.324 58.000 0.181 0.000 0.945 304 F CB 1.606 40.664 39.000 0.096 0.000 1.181 304 F HN 0.387 nan 8.300 nan 0.000 0.435 305 E N 3.115 123.536 120.200 0.368 0.000 2.313 305 E HA 0.367 4.717 4.350 -0.000 0.000 0.276 305 E C -1.230 175.547 176.600 0.295 0.000 1.031 305 E CA -0.436 56.186 56.400 0.370 0.000 0.857 305 E CB 1.169 31.117 29.700 0.413 0.000 1.040 305 E HN 0.621 nan 8.360 nan 0.000 0.408 306 Y N -0.023 120.387 120.300 0.183 0.000 2.625 306 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 306 Y C -1.069 174.966 175.900 0.225 0.000 1.123 306 Y CA -1.323 56.772 58.100 -0.008 0.000 1.046 306 Y CB 1.485 39.837 38.460 -0.181 0.000 1.299 306 Y HN 0.230 nan 8.280 nan 0.000 0.464 307 K N 1.128 121.717 120.400 0.314 0.000 2.477 307 K HA 0.503 4.823 4.320 -0.000 0.000 0.255 307 K C -2.010 174.658 176.600 0.114 0.000 0.952 307 K CA -0.916 55.550 56.287 0.299 0.000 0.826 307 K CB 1.957 34.802 32.500 0.576 0.000 1.331 307 K HN 0.759 nan 8.250 nan 0.000 0.437 308 Y N 1.700 122.081 120.300 0.135 0.000 2.320 308 Y HA 0.384 4.933 4.550 -0.000 0.000 0.324 308 Y C 0.132 175.891 175.900 -0.236 0.000 1.190 308 Y CA -0.357 57.719 58.100 -0.040 0.000 1.215 308 Y CB 0.942 39.363 38.460 -0.065 0.000 1.221 308 Y HN 0.282 nan 8.280 nan 0.000 0.486 309 I N 4.890 125.311 120.570 -0.247 0.000 2.390 309 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 309 I C -0.951 174.931 176.117 -0.392 0.000 1.016 309 I CA -0.159 60.852 61.300 -0.481 0.000 1.151 309 I CB 0.707 38.277 38.000 -0.717 0.000 1.293 309 I HN 0.386 nan 8.210 nan 0.000 0.458 310 I N 5.813 126.138 120.570 -0.409 0.000 2.359 310 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 310 I C -0.294 175.564 176.117 -0.432 0.000 1.018 310 I CA -0.432 60.535 61.300 -0.556 0.000 1.173 310 I CB 0.804 38.308 38.000 -0.825 0.000 1.326 310 I HN 0.575 nan 8.210 nan 0.000 0.462 311 D N 5.254 125.439 120.400 -0.359 0.000 2.708 311 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 311 D C 0.984 177.181 176.300 -0.171 0.000 1.146 311 D CA 1.521 55.393 54.000 -0.213 0.000 0.662 311 D CB -0.999 39.716 40.800 -0.141 0.000 1.059 311 D HN 1.137 nan 8.370 nan 0.000 0.428 312 G N 0.449 109.123 108.800 -0.211 0.000 2.225 312 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.264 312 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.264 312 G C -0.117 174.697 174.900 -0.143 0.000 1.060 312 G CA 0.483 45.480 45.100 -0.172 0.000 0.833 312 G HN 0.596 nan 8.290 nan 0.000 0.498 313 E N -0.530 119.543 120.200 -0.212 0.000 2.265 313 E HA 0.402 4.752 4.350 -0.000 0.000 0.262 313 E C -0.387 176.136 176.600 -0.128 0.000 0.889 313 E CA -1.178 55.158 56.400 -0.105 0.000 0.789 313 E CB 0.880 30.524 29.700 -0.094 0.000 1.221 313 E HN 0.239 nan 8.360 nan 0.000 0.414 314 W N 3.002 124.286 121.300 -0.027 0.000 2.308 314 W HA 0.276 4.936 4.660 -0.000 0.000 0.324 314 W C 0.675 177.194 176.519 0.001 0.000 1.387 314 W CA 0.425 57.771 57.345 0.002 0.000 1.250 314 W CB 1.214 30.682 29.460 0.014 0.000 1.257 314 W HN 0.295 nan 8.180 nan 0.000 0.554 315 T N 2.332 117.015 114.554 0.216 0.000 2.886 315 T HA 0.305 4.654 4.350 -0.000 0.000 0.330 315 T C -1.410 173.397 174.700 0.178 0.000 1.488 315 T CA -0.903 61.265 62.100 0.114 0.000 1.054 315 T CB 0.530 69.367 68.868 -0.052 0.000 1.348 315 T HN 0.475 nan 8.240 nan 0.000 0.489 316 H N 1.882 120.987 119.070 0.059 0.000 2.463 316 H HA 0.738 5.294 4.556 -0.000 0.000 0.332 316 H C -0.004 175.318 175.328 -0.011 0.000 1.127 316 H CA -0.840 55.244 56.048 0.061 0.000 1.238 316 H CB 0.736 30.475 29.762 -0.039 0.000 1.478 316 H HN 0.408 nan 8.280 nan 0.000 0.499 317 N N 2.003 120.761 118.700 0.097 0.000 2.470 317 N HA -0.024 4.716 4.740 -0.000 0.000 0.268 317 N C 0.359 175.913 175.510 0.073 0.000 1.136 317 N CA 0.038 53.069 53.050 -0.031 0.000 0.961 317 N CB 0.628 39.106 38.487 -0.016 0.000 1.067 317 N HN 0.839 nan 8.380 nan 0.000 0.468 318 E N 2.137 122.322 120.200 -0.025 0.000 2.299 318 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 318 E C 0.782 177.543 176.600 0.269 0.000 0.998 318 E CA 0.559 57.025 56.400 0.109 0.000 0.851 318 E CB 0.126 29.828 29.700 0.003 0.000 0.795 318 E HN 0.710 nan 8.360 nan 0.000 0.492 319 A N 1.106 124.032 122.820 0.177 0.000 2.208 319 A HA 0.001 4.321 4.320 -0.000 0.000 0.209 319 A C 0.643 178.341 177.584 0.191 0.000 1.161 319 A CA 0.337 52.480 52.037 0.176 0.000 0.782 319 A CB 0.164 19.257 19.000 0.157 0.000 0.816 319 A HN 0.054 nan 8.150 nan 0.000 0.477 320 E N 0.065 120.408 120.200 0.238 0.000 2.244 320 E HA 0.379 4.729 4.350 -0.000 0.000 0.266 320 E C -2.799 173.914 176.600 0.189 0.000 0.914 320 E CA -2.663 53.861 56.400 0.207 0.000 0.794 320 E CB 1.276 31.145 29.700 0.282 0.000 1.210 320 E HN -0.016 nan 8.360 nan 0.000 0.414 321 P HA -0.050 nan 4.420 nan 0.000 0.262 321 P C -1.126 176.081 177.300 -0.155 0.000 1.182 321 P CA 0.619 63.552 63.100 -0.279 0.000 0.761 321 P CB 0.024 31.291 31.700 -0.723 0.000 0.795 322 F N 2.209 122.182 119.950 0.039 0.000 2.613 322 F HA 0.833 5.360 4.527 -0.000 0.000 0.314 322 F C -1.162 174.797 175.800 0.265 0.000 1.075 322 F CA -1.507 56.582 58.000 0.148 0.000 0.945 322 F CB 1.149 40.165 39.000 0.027 0.000 1.310 322 F HN 0.100 nan 8.300 nan 0.000 0.467 323 I N 1.049 121.856 120.570 0.395 0.000 2.865 323 I HA 0.923 5.093 4.170 -0.000 0.000 0.302 323 I C -0.079 176.115 176.117 0.128 0.000 1.140 323 I CA 0.066 61.469 61.300 0.172 0.000 1.021 323 I CB 1.975 39.974 38.000 -0.002 0.000 1.233 323 I HN 1.268 nan 8.210 nan 0.000 0.427 324 G N 5.040 113.880 108.800 0.067 0.000 2.373 324 G HA2 0.044 4.004 3.960 -0.000 0.000 0.634 324 G HA3 0.044 4.004 3.960 -0.000 0.000 0.634 324 G C -2.976 171.943 174.900 0.033 0.000 1.267 324 G CA -0.989 44.130 45.100 0.033 0.000 1.008 324 G HN 0.562 nan 8.290 nan 0.000 0.497 325 P HA 0.290 nan 4.420 nan 0.000 0.267 325 P C 0.166 177.446 177.300 -0.034 0.000 1.205 325 P CA -0.245 62.837 63.100 -0.030 0.000 0.765 325 P CB 0.413 32.080 31.700 -0.055 0.000 0.828 326 N N 2.010 120.690 118.700 -0.033 0.000 2.328 326 N HA 0.080 4.820 4.740 -0.000 0.000 0.277 326 N C 0.543 176.018 175.510 -0.058 0.000 1.286 326 N CA -0.161 52.870 53.050 -0.031 0.000 0.949 326 N CB 0.271 38.755 38.487 -0.006 0.000 1.136 326 N HN 0.157 nan 8.380 nan 0.000 0.550 327 K N -1.379 118.991 120.400 -0.049 0.000 2.439 327 K HA 0.009 4.329 4.320 -0.000 0.000 0.197 327 K C 0.008 176.536 176.600 -0.120 0.000 1.041 327 K CA 0.767 57.014 56.287 -0.067 0.000 0.970 327 K CB 0.020 32.498 32.500 -0.036 0.000 0.773 327 K HN 0.461 nan 8.250 nan 0.000 0.479 328 D N -0.379 119.952 120.400 -0.116 0.000 2.350 328 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 328 D C 0.964 177.077 176.300 -0.311 0.000 1.031 328 D CA 0.661 54.569 54.000 -0.154 0.000 0.861 328 D CB 0.804 41.596 40.800 -0.014 0.000 0.926 328 D HN 0.342 nan 8.370 nan 0.000 0.520 329 G N 1.143 109.773 108.800 -0.283 0.000 2.132 329 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.228 329 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.228 329 G C 0.038 174.652 174.900 -0.476 0.000 1.000 329 G CA -0.306 44.577 45.100 -0.361 0.000 0.693 329 G HN 0.370 nan 8.290 nan 0.000 0.515 330 H N 0.034 119.023 119.070 -0.134 0.000 2.492 330 H HA 0.565 5.121 4.556 -0.000 0.000 0.345 330 H C -0.366 174.897 175.328 -0.108 0.000 1.136 330 H CA 0.024 55.983 56.048 -0.149 0.000 1.202 330 H CB 1.762 31.375 29.762 -0.249 0.000 1.524 330 H HN 0.098 nan 8.280 nan 0.000 0.506 331 T N 3.545 118.112 114.554 0.021 0.000 2.753 331 T HA 0.284 4.634 4.350 -0.000 0.000 0.297 331 T C 0.288 174.952 174.700 -0.060 0.000 0.981 331 T CA -0.604 61.454 62.100 -0.070 0.000 0.956 331 T CB 0.024 68.750 68.868 -0.238 0.000 0.936 331 T HN 0.517 nan 8.240 nan 0.000 0.463 332 N N 2.540 121.257 118.700 0.029 0.000 2.362 332 N HA 0.375 5.115 4.740 -0.000 0.000 0.299 332 N C -0.551 175.026 175.510 0.112 0.000 1.170 332 N CA -1.020 52.089 53.050 0.099 0.000 0.825 332 N CB 1.454 40.064 38.487 0.205 0.000 1.299 332 N HN 0.465 nan 8.380 nan 0.000 0.502 333 N N -0.046 118.627 118.700 -0.045 0.000 2.467 333 N HA 0.227 4.967 4.740 -0.000 0.000 0.262 333 N C -1.423 173.990 175.510 -0.163 0.000 1.234 333 N CA -0.003 52.921 53.050 -0.211 0.000 0.952 333 N CB 0.475 38.520 38.487 -0.735 0.000 1.158 333 N HN 0.481 nan 8.380 nan 0.000 0.463 334 Y N -1.820 118.459 120.300 -0.034 0.000 2.534 334 Y HA 0.773 5.323 4.550 -0.000 0.000 0.345 334 Y C -1.500 174.602 175.900 0.337 0.000 1.031 334 Y CA -1.563 56.641 58.100 0.173 0.000 1.022 334 Y CB 0.943 39.474 38.460 0.118 0.000 1.292 334 Y HN 0.444 nan 8.280 nan 0.000 0.459 335 A N 3.772 126.904 122.820 0.521 0.000 2.318 335 A HA 0.679 4.999 4.320 -0.000 0.000 0.324 335 A C -1.031 176.804 177.584 0.419 0.000 1.170 335 A CA -1.001 51.262 52.037 0.377 0.000 0.810 335 A CB 1.169 20.358 19.000 0.315 0.000 1.198 335 A HN 0.770 nan 8.150 nan 0.000 0.484 336 K N 1.877 122.465 120.400 0.314 0.000 2.244 336 K HA 0.631 4.950 4.320 -0.000 0.000 0.260 336 K C -1.500 175.221 176.600 0.203 0.000 0.951 336 K CA -0.394 56.043 56.287 0.250 0.000 0.826 336 K CB 1.581 34.233 32.500 0.252 0.000 1.108 336 K HN 0.436 nan 8.250 nan 0.000 0.433 337 V N 4.755 124.787 119.914 0.197 0.000 2.407 337 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 337 V C -0.766 175.402 176.094 0.122 0.000 1.018 337 V CA -0.886 61.526 62.300 0.186 0.000 0.842 337 V CB 1.497 33.493 31.823 0.288 0.000 0.996 337 V HN 0.491 nan 8.190 nan 0.000 0.426 338 V N 3.465 123.434 119.914 0.091 0.000 2.735 338 V HA 0.459 4.579 4.120 -0.000 0.000 0.310 338 V C 0.394 176.521 176.094 0.055 0.000 1.061 338 V CA -0.329 62.009 62.300 0.064 0.000 0.913 338 V CB 2.149 34.002 31.823 0.051 0.000 1.005 338 V HN 0.891 nan 8.190 nan 0.000 0.428 339 D N 1.866 122.293 120.400 0.045 0.000 2.648 339 D HA 0.080 4.720 4.640 -0.000 0.000 0.261 339 D C -0.458 175.858 176.300 0.027 0.000 1.261 339 D CA 0.628 54.650 54.000 0.036 0.000 1.011 339 D CB 0.917 41.737 40.800 0.034 0.000 1.092 339 D HN 0.676 nan 8.370 nan 0.000 0.417 340 D N -1.025 119.388 120.400 0.022 0.000 2.452 340 D HA 0.231 4.871 4.640 -0.000 0.000 0.226 340 D C -2.276 174.032 176.300 0.013 0.000 1.366 340 D CA -1.129 52.881 54.000 0.016 0.000 0.986 340 D CB 2.031 42.839 40.800 0.013 0.000 1.420 340 D HN -0.131 nan 8.370 nan 0.000 0.583 341 P HA 0.011 nan 4.420 nan 0.000 0.225 341 P C 1.043 178.347 177.300 0.007 0.000 1.156 341 P CA 0.708 63.814 63.100 0.009 0.000 0.787 341 P CB 0.383 32.089 31.700 0.010 0.000 0.802 342 T N -1.702 112.856 114.554 0.007 0.000 2.951 342 T HA -0.043 4.306 4.350 -0.000 0.000 0.268 342 T C 1.125 175.827 174.700 0.003 0.000 1.073 342 T CA 0.591 62.694 62.100 0.005 0.000 1.134 342 T CB -0.507 68.364 68.868 0.005 0.000 0.884 342 T HN 0.120 nan 8.240 nan 0.000 0.479 343 S N 0.551 116.254 115.700 0.004 0.000 2.576 343 S HA 0.101 4.570 4.470 -0.000 0.000 0.272 343 S C 1.568 176.168 174.600 0.000 0.000 1.352 343 S CA -0.365 57.836 58.200 0.003 0.000 1.021 343 S CB 1.027 64.229 63.200 0.004 0.000 0.887 343 S HN 0.102 nan 8.310 nan 0.000 0.542 344 V N 2.778 122.690 119.914 -0.002 0.000 2.515 344 V HA -0.082 4.038 4.120 -0.000 0.000 0.250 344 V C 1.646 177.735 176.094 -0.008 0.000 1.058 344 V CA 2.412 64.709 62.300 -0.005 0.000 1.064 344 V CB -0.709 31.109 31.823 -0.007 0.000 0.675 344 V HN 0.907 nan 8.190 nan 0.000 0.461 345 D N 0.251 120.647 120.400 -0.007 0.000 2.183 345 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 345 D C 2.069 178.367 176.300 -0.004 0.000 0.969 345 D CA 1.393 55.387 54.000 -0.009 0.000 0.842 345 D CB -0.483 40.312 40.800 -0.008 0.000 0.957 345 D HN 0.549 nan 8.370 nan 0.000 0.484 346 G N -0.232 108.568 108.800 0.000 0.000 2.448 346 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 346 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 346 G C 1.633 176.534 174.900 0.002 0.000 1.135 346 G CA 1.093 46.195 45.100 0.004 0.000 0.784 346 G HN 0.220 nan 8.290 nan 0.000 0.543 347 T N 1.277 115.831 114.554 -0.000 0.000 2.777 347 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 347 T C 2.827 177.526 174.700 -0.001 0.000 1.040 347 T CA 1.996 64.096 62.100 -0.001 0.000 1.141 347 T CB -0.639 68.228 68.868 -0.002 0.000 0.868 347 T HN 0.531 nan 8.240 nan 0.000 0.444 348 T N 1.314 115.865 114.554 -0.005 0.000 2.867 348 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 348 T C 1.987 176.686 174.700 -0.002 0.000 1.057 348 T CA 1.121 63.217 62.100 -0.007 0.000 1.136 348 T CB -0.315 68.543 68.868 -0.017 0.000 0.874 348 T HN 0.416 nan 8.240 nan 0.000 0.466 349 R N 1.371 121.870 120.500 -0.001 0.000 2.073 349 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 349 R C 2.471 178.774 176.300 0.005 0.000 1.134 349 R CA 1.908 58.009 56.100 0.003 0.000 0.952 349 R CB -0.425 29.878 30.300 0.004 0.000 0.850 349 R HN 0.462 nan 8.270 nan 0.000 0.433 350 E N 0.438 120.640 120.200 0.003 0.000 2.051 350 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 350 E C 2.106 178.708 176.600 0.004 0.000 0.991 350 E CA 1.597 57.998 56.400 0.002 0.000 0.799 350 E CB -0.115 29.585 29.700 0.001 0.000 0.748 350 E HN 0.362 nan 8.360 nan 0.000 0.449 351 R N -0.509 119.995 120.500 0.007 0.000 2.081 351 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 351 R C 1.375 177.688 176.300 0.022 0.000 1.131 351 R CA 1.235 57.342 56.100 0.012 0.000 0.960 351 R CB -0.166 30.141 30.300 0.011 0.000 0.856 351 R HN 0.199 nan 8.270 nan 0.000 0.436 352 L N 0.429 121.668 121.223 0.027 0.000 2.591 352 L HA 0.153 4.492 4.340 -0.000 0.000 0.228 352 L C 1.369 178.262 176.870 0.039 0.000 1.133 352 L CA 1.042 55.911 54.840 0.050 0.000 0.880 352 L CB 0.581 42.674 42.059 0.057 0.000 1.033 352 L HN 0.055 nan 8.230 nan 0.000 0.450 353 S N -1.802 113.907 115.700 0.016 0.000 2.575 353 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 353 S C 1.079 175.672 174.600 -0.013 0.000 0.966 353 S CA -0.121 58.079 58.200 -0.001 0.000 0.911 353 S CB 0.091 63.286 63.200 -0.009 0.000 0.780 353 S HN 0.320 nan 8.310 nan 0.000 0.514 354 S N 1.651 117.347 115.700 -0.007 0.000 2.584 354 S HA 0.054 4.524 4.470 -0.000 0.000 0.270 354 S C 1.327 175.906 174.600 -0.035 0.000 1.346 354 S CA -0.392 57.798 58.200 -0.017 0.000 1.018 354 S CB 0.733 63.929 63.200 -0.007 0.000 0.899 354 S HN 0.478 nan 8.310 nan 0.000 0.542 355 E N 0.674 120.847 120.200 -0.045 0.000 2.058 355 E HA -0.222 4.127 4.350 -0.000 0.000 0.194 355 E C -0.067 176.478 176.600 -0.092 0.000 0.997 355 E CA 1.179 57.536 56.400 -0.072 0.000 0.801 355 E CB 0.110 29.773 29.700 -0.062 0.000 0.746 355 E HN 0.516 nan 8.360 nan 0.000 0.450 356 D N 0.706 121.069 120.400 -0.062 0.000 2.479 356 D HA 0.211 4.851 4.640 -0.000 0.000 0.247 356 D C -2.600 173.689 176.300 -0.018 0.000 1.119 356 D CA -2.222 51.740 54.000 -0.064 0.000 0.922 356 D CB 1.108 41.887 40.800 -0.035 0.000 1.014 356 D HN -0.043 nan 8.370 nan 0.000 0.510 357 P HA 0.093 nan 4.420 nan 0.000 0.265 357 P C -0.485 176.894 177.300 0.133 0.000 1.222 357 P CA -0.121 63.026 63.100 0.078 0.000 0.767 357 P CB 0.059 31.849 31.700 0.150 0.000 0.801 358 E N 3.561 123.815 120.200 0.089 0.000 2.104 358 E HA 0.230 4.580 4.350 -0.000 0.000 0.278 358 E C -0.833 175.819 176.600 0.086 0.000 1.127 358 E CA -0.729 55.723 56.400 0.086 0.000 0.897 358 E CB 0.176 29.905 29.700 0.050 0.000 1.043 358 E HN 0.167 nan 8.360 nan 0.000 0.410 359 L N 5.110 126.398 121.223 0.107 0.000 2.276 359 L HA 0.293 4.633 4.340 -0.000 0.000 0.286 359 L C -0.411 176.467 176.870 0.013 0.000 1.061 359 L CA -0.507 54.367 54.840 0.057 0.000 0.807 359 L CB 1.111 43.196 42.059 0.045 0.000 1.177 359 L HN 0.681 nan 8.230 nan 0.000 0.429 360 L N 3.562 124.778 121.223 -0.011 0.000 2.452 360 L HA 0.114 4.454 4.340 -0.000 0.000 0.267 360 L C 1.649 178.497 176.870 -0.037 0.000 1.188 360 L CA 0.096 54.924 54.840 -0.020 0.000 0.821 360 L CB 0.309 42.354 42.059 -0.024 0.000 1.102 360 L HN 0.716 nan 8.230 nan 0.000 0.470 361 E N 1.075 121.256 120.200 -0.031 0.000 2.118 361 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 361 E C 1.496 178.066 176.600 -0.050 0.000 0.992 361 E CA 1.730 58.107 56.400 -0.038 0.000 0.804 361 E CB 0.315 29.999 29.700 -0.027 0.000 0.741 361 E HN 0.707 nan 8.360 nan 0.000 0.458 362 E N 0.674 120.846 120.200 -0.046 0.000 2.110 362 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 362 E C 1.914 178.469 176.600 -0.074 0.000 0.988 362 E CA 1.330 57.699 56.400 -0.052 0.000 0.804 362 E CB -0.059 29.616 29.700 -0.042 0.000 0.745 362 E HN 0.348 nan 8.360 nan 0.000 0.458 363 E N 0.352 120.502 120.200 -0.084 0.000 2.106 363 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 363 E C 2.110 178.608 176.600 -0.169 0.000 0.984 363 E CA 0.558 56.885 56.400 -0.121 0.000 0.806 363 E CB -0.014 29.621 29.700 -0.109 0.000 0.750 363 E HN 0.135 nan 8.360 nan 0.000 0.458 364 R N 0.231 120.642 120.500 -0.148 0.000 2.115 364 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 364 R C 2.533 178.738 176.300 -0.158 0.000 1.111 364 R CA 1.031 57.026 56.100 -0.175 0.000 0.976 364 R CB -0.231 29.992 30.300 -0.128 0.000 0.870 364 R HN 0.015 nan 8.270 nan 0.000 0.445 365 S N 0.649 116.280 115.700 -0.115 0.000 2.383 365 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 365 S C 1.697 176.236 174.600 -0.102 0.000 1.026 365 S CA 1.147 59.291 58.200 -0.093 0.000 0.981 365 S CB 0.119 63.281 63.200 -0.064 0.000 0.818 365 S HN 0.209 nan 8.310 nan 0.000 0.472 366 K N 0.502 120.831 120.400 -0.117 0.000 2.097 366 K HA 0.035 4.355 4.320 -0.000 0.000 0.205 366 K C 2.012 178.522 176.600 -0.150 0.000 1.050 366 K CA 1.115 57.333 56.287 -0.115 0.000 0.938 366 K CB -0.272 32.155 32.500 -0.122 0.000 0.718 366 K HN 0.373 nan 8.250 nan 0.000 0.442 367 L N 0.894 121.967 121.223 -0.250 0.000 2.017 367 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 367 L C 2.268 179.003 176.870 -0.224 0.000 1.073 367 L CA 0.856 55.479 54.840 -0.362 0.000 0.745 367 L CB -0.473 41.253 42.059 -0.556 0.000 0.894 367 L HN 0.158 nan 8.230 nan 0.000 0.432 368 I N -0.225 120.219 120.570 -0.209 0.000 2.226 368 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 368 I C 2.573 178.612 176.117 -0.131 0.000 1.100 368 I CA 1.509 62.675 61.300 -0.222 0.000 1.374 368 I CB -1.219 36.679 38.000 -0.170 0.000 1.057 368 I HN 0.410 nan 8.210 nan 0.000 0.413 369 Q N -0.326 119.432 119.800 -0.070 0.000 2.135 369 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 369 Q C 2.265 178.261 176.000 -0.007 0.000 0.981 369 Q CA 1.753 57.540 55.803 -0.027 0.000 0.856 369 Q CB -0.304 28.423 28.738 -0.018 0.000 0.902 369 Q HN 0.477 nan 8.270 nan 0.000 0.425 370 F N 0.545 120.413 119.950 -0.136 0.000 2.146 370 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 370 F C 1.574 177.326 175.800 -0.079 0.000 1.096 370 F CA 0.759 58.689 58.000 -0.117 0.000 1.275 370 F CB 0.068 38.963 39.000 -0.175 0.000 1.008 370 F HN 0.009 nan 8.300 nan 0.000 0.480 371 L N 0.624 121.838 121.223 -0.015 0.000 2.131 371 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 371 L C 2.302 179.176 176.870 0.006 0.000 1.092 371 L CA 1.438 56.245 54.840 -0.054 0.000 0.759 371 L CB -1.511 40.395 42.059 -0.255 0.000 0.903 371 L HN 0.236 nan 8.230 nan 0.000 0.435 372 E N -0.888 119.317 120.200 0.008 0.000 2.204 372 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 372 E C 1.998 178.588 176.600 -0.017 0.000 0.989 372 E CA 1.102 57.554 56.400 0.088 0.000 0.824 372 E CB -0.114 29.634 29.700 0.080 0.000 0.756 372 E HN 0.438 nan 8.360 nan 0.000 0.477 373 T N 1.052 115.523 114.554 -0.138 0.000 2.867 373 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 373 T C 1.182 175.765 174.700 -0.196 0.000 1.057 373 T CA 0.352 62.334 62.100 -0.198 0.000 1.136 373 T CB -0.137 68.532 68.868 -0.331 0.000 0.874 373 T HN 0.175 nan 8.240 nan 0.000 0.466 374 C N 3.514 122.681 119.300 -0.221 0.000 2.679 374 C HA 0.350 4.810 4.460 -0.000 0.000 0.417 374 C C 1.297 176.275 174.990 -0.018 0.000 1.302 374 C CA -1.224 57.719 59.018 -0.126 0.000 1.973 374 C CB -0.331 27.376 27.740 -0.055 0.000 2.715 374 C HN 0.575 nan 8.230 nan 0.000 0.628 375 S N 2.082 117.782 115.700 0.001 0.000 2.545 375 S HA 0.245 4.715 4.470 -0.000 0.000 0.275 375 S C -0.451 174.180 174.600 0.051 0.000 1.299 375 S CA -0.513 57.699 58.200 0.021 0.000 1.048 375 S CB 0.660 63.870 63.200 0.017 0.000 0.938 375 S HN 0.822 nan 8.310 nan 0.000 0.496 376 E N 1.456 121.683 120.200 0.045 0.000 2.398 376 E HA 0.427 4.776 4.350 -0.000 0.000 0.263 376 E C 0.682 177.315 176.600 0.055 0.000 1.046 376 E CA -0.439 55.993 56.400 0.054 0.000 0.908 376 E CB 0.709 30.429 29.700 0.034 0.000 0.963 376 E HN 0.847 nan 8.360 nan 0.000 0.431 377 A N 3.420 126.282 122.820 0.071 0.000 2.256 377 A HA 0.183 4.503 4.320 -0.000 0.000 0.276 377 A C 0.368 177.979 177.584 0.045 0.000 1.259 377 A CA 0.574 52.648 52.037 0.061 0.000 0.813 377 A CB 0.078 19.123 19.000 0.075 0.000 1.200 377 A HN 0.989 nan 8.150 nan 0.000 0.506 378 E N 0.000 120.224 120.200 0.041 0.000 2.725 378 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 378 E CA 0.000 56.422 56.400 0.036 0.000 0.976 378 E CB 0.000 29.722 29.700 0.036 0.000 0.812 378 E HN 0.000 nan 8.360 nan 0.000 0.440