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 1k3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRVDLSLFI PDSLTAETGD LKIKTYKVVL IARAASIFGV KRIVIYHDDA DATA SEQUENCE DGEARFIRDI LTYMDTPQYL RRKVFPIMRE LKHVGILPPL RTPHHPTGKP DATA SEQUENCE VTGEYRQGLT VKRVKKGTLV DIGADKLALC REKLTVNRIM SFRVVRLGKE DATA SEQUENCE ILIEPDEPED RYWGYEVLDT RRNLAESLKT VGADVVVATS RNASPITSIL DATA SEQUENCE DEVKTRMRGA REAAILFGGP YKGLPEIDAD IWVNTLPGQC TETVRTEEAV DATA SEQUENCE LATLSVFNML TQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.670 32.600 0.116 0.000 1.302 2 N N 1.894 120.628 118.700 0.058 0.000 2.129 2 N HA 0.430 5.171 4.740 0.002 0.000 0.222 2 N C 0.631 176.170 175.510 0.049 0.000 1.303 2 N CA 0.766 53.845 53.050 0.048 0.000 0.897 2 N CB 0.820 39.329 38.487 0.037 0.000 1.093 2 N HN 0.735 nan 8.380 nan 0.000 0.501 3 R N -1.243 119.289 120.500 0.053 0.000 5.102 3 R HA 0.297 4.638 4.340 0.002 0.000 0.103 3 R C -0.457 175.879 176.300 0.059 0.000 0.765 3 R CA 0.101 56.231 56.100 0.050 0.000 0.959 3 R CB 0.406 30.728 30.300 0.037 0.000 1.436 3 R HN -0.157 nan 8.270 nan 0.000 0.396 4 V N 5.208 125.156 119.914 0.056 0.000 3.036 4 V HA -0.174 3.947 4.120 0.002 0.000 0.283 4 V C -0.778 175.360 176.094 0.073 0.000 1.064 4 V CA 0.833 63.170 62.300 0.062 0.000 1.222 4 V CB -1.015 30.849 31.823 0.069 0.000 0.785 4 V HN 0.209 nan 8.190 nan 0.000 0.433 5 D N 5.238 125.679 120.400 0.069 0.000 2.371 5 D HA 0.401 5.043 4.640 0.002 0.000 0.256 5 D C 0.061 176.408 176.300 0.078 0.000 1.193 5 D CA 0.119 54.167 54.000 0.079 0.000 0.881 5 D CB 0.681 41.522 40.800 0.069 0.000 1.143 5 D HN 0.463 nan 8.370 nan 0.000 0.473 6 L N 2.026 123.301 121.223 0.088 0.000 2.309 6 L HA 0.417 4.758 4.340 0.002 0.000 0.282 6 L C 0.235 177.153 176.870 0.079 0.000 1.036 6 L CA -0.674 54.210 54.840 0.073 0.000 0.806 6 L CB 1.306 43.402 42.059 0.061 0.000 1.220 6 L HN 0.371 nan 8.230 nan 0.000 0.429 7 S N 3.317 119.066 115.700 0.082 0.000 2.519 7 S HA 0.664 5.136 4.470 0.002 0.000 0.309 7 S C -0.892 173.789 174.600 0.134 0.000 1.100 7 S CA -0.851 57.397 58.200 0.079 0.000 1.059 7 S CB 1.702 64.957 63.200 0.091 0.000 1.008 7 S HN 0.288 nan 8.310 nan 0.000 0.478 8 L N 3.095 124.366 121.223 0.081 0.000 2.307 8 L HA 0.614 4.955 4.340 0.002 0.000 0.282 8 L C -0.909 176.068 176.870 0.178 0.000 1.051 8 L CA -0.415 54.546 54.840 0.203 0.000 0.804 8 L CB 0.542 42.658 42.059 0.095 0.000 1.197 8 L HN 0.739 nan 8.230 nan 0.000 0.431 9 F N 4.452 124.534 119.950 0.220 0.000 2.449 9 F HA 0.589 5.117 4.527 0.002 0.000 0.342 9 F C 0.214 176.250 175.800 0.392 0.000 1.127 9 F CA -0.725 57.435 58.000 0.268 0.000 0.975 9 F CB 1.190 40.304 39.000 0.189 0.000 1.146 9 F HN 0.256 nan 8.300 nan 0.000 0.444 10 I N 2.516 123.296 120.570 0.349 0.000 2.545 10 I HA 0.644 4.815 4.170 0.002 0.000 0.292 10 I C -2.862 173.055 176.117 -0.333 0.000 1.040 10 I CA -2.735 58.633 61.300 0.114 0.000 1.068 10 I CB 2.407 40.383 38.000 -0.039 0.000 1.251 10 I HN 0.214 nan 8.210 nan 0.000 0.424 11 P HA 0.062 nan 4.420 nan 0.000 0.271 11 P C -0.221 176.875 177.300 -0.341 0.000 1.220 11 P CA 0.062 62.672 63.100 -0.816 0.000 0.768 11 P CB 0.891 32.406 31.700 -0.308 0.000 0.848 12 D N 1.219 121.452 120.400 -0.279 0.000 2.392 12 D HA -0.119 4.523 4.640 0.002 0.000 0.228 12 D C 1.012 177.298 176.300 -0.022 0.000 1.003 12 D CA 0.666 54.605 54.000 -0.100 0.000 0.917 12 D CB -0.698 40.058 40.800 -0.072 0.000 0.890 12 D HN 0.306 nan 8.370 nan 0.000 0.532 13 S N -0.269 115.432 115.700 0.000 0.000 2.597 13 S HA 0.089 4.561 4.470 0.002 0.000 0.224 13 S C 1.717 176.376 174.600 0.098 0.000 0.955 13 S CA -0.243 57.997 58.200 0.067 0.000 0.933 13 S CB -0.624 62.652 63.200 0.126 0.000 0.788 13 S HN 0.322 nan 8.310 nan 0.000 0.488 14 L N 1.175 122.430 121.223 0.054 0.000 2.265 14 L HA 0.129 4.471 4.340 0.002 0.000 0.215 14 L C 1.746 178.658 176.870 0.069 0.000 1.117 14 L CA 1.887 56.764 54.840 0.061 0.000 0.782 14 L CB -1.622 40.439 42.059 0.003 0.000 0.914 14 L HN 0.424 nan 8.230 nan 0.000 0.441 15 T N -4.653 109.938 114.554 0.061 0.000 3.054 15 T HA 0.517 4.868 4.350 0.002 0.000 0.255 15 T C 1.721 176.425 174.700 0.006 0.000 1.035 15 T CA 0.163 62.290 62.100 0.044 0.000 0.941 15 T CB 0.051 68.952 68.868 0.055 0.000 1.026 15 T HN 0.341 nan 8.240 nan 0.000 0.533 16 A N 2.650 125.481 122.820 0.018 0.000 1.908 16 A HA -0.140 4.182 4.320 0.002 0.000 0.218 16 A C 2.112 179.684 177.584 -0.020 0.000 1.181 16 A CA 1.776 53.806 52.037 -0.012 0.000 0.627 16 A CB -0.536 18.457 19.000 -0.013 0.000 0.818 16 A HN 0.578 nan 8.150 nan 0.000 0.445 17 E N -0.502 119.703 120.200 0.008 0.000 2.358 17 E HA 0.046 4.397 4.350 0.002 0.000 0.195 17 E C 0.899 177.499 176.600 -0.000 0.000 1.010 17 E CA 0.792 57.194 56.400 0.004 0.000 0.856 17 E CB -0.460 29.263 29.700 0.039 0.000 0.795 17 E HN 0.378 nan 8.360 nan 0.000 0.504 18 T N -0.119 114.434 114.554 -0.001 0.000 2.727 18 T HA 0.387 4.738 4.350 0.002 0.000 0.298 18 T C 1.218 175.895 174.700 -0.038 0.000 0.942 18 T CA -0.027 62.067 62.100 -0.010 0.000 0.997 18 T CB 0.981 69.853 68.868 0.007 0.000 0.917 18 T HN 0.179 nan 8.240 nan 0.000 0.487 19 G N 3.740 112.518 108.800 -0.037 0.000 2.394 19 G HA2 -0.059 3.902 3.960 0.002 0.000 0.214 19 G HA3 -0.059 3.902 3.960 0.002 0.000 0.214 19 G C 0.624 175.487 174.900 -0.060 0.000 1.176 19 G CA -0.006 45.064 45.100 -0.050 0.000 0.786 19 G HN 0.784 nan 8.290 nan 0.000 0.533 20 D N 0.641 121.008 120.400 -0.055 0.000 2.434 20 D HA 0.005 4.646 4.640 0.002 0.000 0.252 20 D C 1.450 177.702 176.300 -0.080 0.000 1.185 20 D CA -0.394 53.565 54.000 -0.069 0.000 0.886 20 D CB 1.290 42.046 40.800 -0.074 0.000 1.148 20 D HN -0.011 nan 8.370 nan 0.000 0.483 21 L N 5.983 127.158 121.223 -0.081 0.000 2.093 21 L HA -0.110 4.232 4.340 0.002 0.000 0.208 21 L C 2.354 179.199 176.870 -0.041 0.000 1.085 21 L CA 1.677 56.492 54.840 -0.041 0.000 0.755 21 L CB -0.502 41.606 42.059 0.082 0.000 0.904 21 L HN 0.478 nan 8.230 nan 0.000 0.435 22 K N -0.524 119.686 120.400 -0.317 0.000 2.002 22 K HA -0.182 4.139 4.320 0.002 0.000 0.209 22 K C 2.012 178.572 176.600 -0.067 0.000 1.048 22 K CA 1.804 57.861 56.287 -0.384 0.000 0.930 22 K CB -0.130 32.016 32.500 -0.590 0.000 0.714 22 K HN 0.251 nan 8.250 nan 0.000 0.438 23 I N 2.049 122.579 120.570 -0.067 0.000 2.264 23 I HA -0.269 3.902 4.170 0.002 0.000 0.248 23 I C 2.337 178.516 176.117 0.103 0.000 1.111 23 I CA 1.490 62.803 61.300 0.021 0.000 1.382 23 I CB -1.060 36.933 38.000 -0.012 0.000 1.060 23 I HN 0.326 nan 8.210 nan 0.000 0.418 24 K N 0.638 121.087 120.400 0.081 0.000 2.097 24 K HA -0.169 4.152 4.320 0.002 0.000 0.205 24 K C 2.200 178.997 176.600 0.329 0.000 1.050 24 K CA 1.879 58.248 56.287 0.137 0.000 0.938 24 K CB 0.009 32.497 32.500 -0.020 0.000 0.718 24 K HN 0.461 nan 8.250 nan 0.000 0.442 25 T N -1.820 112.960 114.554 0.376 0.000 2.857 25 T HA -0.174 4.177 4.350 0.002 0.000 0.266 25 T C 1.898 176.676 174.700 0.130 0.000 1.048 25 T CA 0.788 63.080 62.100 0.320 0.000 1.139 25 T CB -0.512 68.507 68.868 0.251 0.000 0.874 25 T HN 0.320 nan 8.240 nan 0.000 0.455 26 Y N 1.745 122.066 120.300 0.035 0.000 2.224 26 Y HA 0.088 4.639 4.550 0.003 0.000 0.289 26 Y C 2.508 178.408 175.900 0.000 0.000 1.146 26 Y CA 1.445 59.545 58.100 -0.001 0.000 1.182 26 Y CB -0.282 38.171 38.460 -0.010 0.000 0.983 26 Y HN 0.164 nan 8.280 nan 0.000 0.524 27 K N -0.594 119.868 120.400 0.105 0.000 2.009 27 K HA -0.173 4.148 4.320 0.002 0.000 0.210 27 K C 1.920 178.483 176.600 -0.063 0.000 1.049 27 K CA 2.023 58.330 56.287 0.032 0.000 0.929 27 K CB -0.526 32.021 32.500 0.080 0.000 0.714 27 K HN 0.181 nan 8.250 nan 0.000 0.440 28 V N 0.943 120.837 119.914 -0.032 0.000 2.490 28 V HA -0.229 3.892 4.120 0.002 0.000 0.250 28 V C 2.185 178.182 176.094 -0.161 0.000 1.061 28 V CA 1.773 64.018 62.300 -0.092 0.000 1.064 28 V CB -0.529 31.228 31.823 -0.110 0.000 0.670 28 V HN 0.388 nan 8.190 nan 0.000 0.461 29 V N -1.614 118.175 119.914 -0.208 0.000 2.515 29 V HA -0.169 3.953 4.120 0.002 0.000 0.250 29 V C 2.138 178.071 176.094 -0.269 0.000 1.058 29 V CA 1.669 63.825 62.300 -0.240 0.000 1.064 29 V CB -0.769 30.874 31.823 -0.300 0.000 0.675 29 V HN 0.462 nan 8.190 nan 0.000 0.461 30 L N -0.300 120.728 121.223 -0.324 0.000 2.083 30 L HA -0.100 4.241 4.340 0.002 0.000 0.209 30 L C 2.714 179.480 176.870 -0.174 0.000 1.083 30 L CA 1.849 56.539 54.840 -0.250 0.000 0.752 30 L CB -0.538 41.400 42.059 -0.203 0.000 0.899 30 L HN 0.293 nan 8.230 nan 0.000 0.433 31 I N -0.190 120.273 120.570 -0.179 0.000 2.315 31 I HA -0.231 3.940 4.170 0.002 0.000 0.248 31 I C 2.831 178.824 176.117 -0.208 0.000 1.117 31 I CA 1.012 62.195 61.300 -0.195 0.000 1.404 31 I CB -0.561 37.312 38.000 -0.210 0.000 1.071 31 I HN 0.198 nan 8.210 nan 0.000 0.419 32 A N 1.142 123.855 122.820 -0.179 0.000 1.877 32 A HA -0.203 4.119 4.320 0.002 0.000 0.216 32 A C 2.449 180.007 177.584 -0.044 0.000 1.186 32 A CA 1.427 53.388 52.037 -0.126 0.000 0.620 32 A CB -0.589 18.430 19.000 0.032 0.000 0.822 32 A HN 0.284 nan 8.150 nan 0.000 0.443 33 R N -0.721 119.740 120.500 -0.065 0.000 2.081 33 R HA -0.120 4.222 4.340 0.002 0.000 0.235 33 R C 2.518 178.782 176.300 -0.059 0.000 1.131 33 R CA 1.260 57.325 56.100 -0.058 0.000 0.960 33 R CB -0.491 29.756 30.300 -0.088 0.000 0.856 33 R HN 0.531 nan 8.270 nan 0.000 0.436 34 A N 1.138 123.925 122.820 -0.055 0.000 1.902 34 A HA -0.146 4.176 4.320 0.002 0.000 0.217 34 A C 2.364 179.992 177.584 0.072 0.000 1.181 34 A CA 1.789 53.846 52.037 0.032 0.000 0.623 34 A CB -0.632 18.372 19.000 0.007 0.000 0.818 34 A HN 0.421 nan 8.150 nan 0.000 0.443 35 A N -0.514 122.281 122.820 -0.041 0.000 1.902 35 A HA -0.073 4.249 4.320 0.002 0.000 0.217 35 A C 2.434 180.039 177.584 0.035 0.000 1.181 35 A CA 2.139 54.152 52.037 -0.041 0.000 0.623 35 A CB -0.831 18.006 19.000 -0.272 0.000 0.818 35 A HN 0.480 nan 8.150 nan 0.000 0.443 36 S N -0.245 115.490 115.700 0.059 0.000 2.406 36 S HA -0.028 4.443 4.470 0.002 0.000 0.228 36 S C 1.764 176.204 174.600 -0.266 0.000 1.020 36 S CA 1.172 59.387 58.200 0.025 0.000 0.965 36 S CB -0.442 62.867 63.200 0.182 0.000 0.798 36 S HN 0.525 nan 8.310 nan 0.000 0.488 37 I N 0.313 120.734 120.570 -0.249 0.000 2.226 37 I HA -0.160 4.012 4.170 0.002 0.000 0.245 37 I C 0.837 176.581 176.117 -0.621 0.000 1.100 37 I CA 1.405 62.416 61.300 -0.482 0.000 1.374 37 I CB -0.206 37.407 38.000 -0.645 0.000 1.057 37 I HN 0.225 nan 8.210 nan 0.000 0.413 38 F N 0.752 120.606 119.950 -0.160 0.000 2.713 38 F HA 0.322 4.850 4.527 0.002 0.000 0.294 38 F C 1.527 177.216 175.800 -0.186 0.000 1.152 38 F CA -0.035 57.885 58.000 -0.133 0.000 1.385 38 F CB -0.147 38.819 39.000 -0.058 0.000 0.981 38 F HN 0.102 nan 8.300 nan 0.000 0.514 39 G N 1.013 109.611 108.800 -0.337 0.000 2.321 39 G HA2 -0.298 3.663 3.960 0.002 0.000 0.287 39 G HA3 -0.298 3.663 3.960 0.002 0.000 0.287 39 G C 0.189 175.106 174.900 0.029 0.000 1.018 39 G CA 0.054 44.847 45.100 -0.512 0.000 0.855 39 G HN 0.204 nan 8.290 nan 0.000 0.507 40 V N -0.386 119.594 119.914 0.111 0.000 2.599 40 V HA 0.133 4.254 4.120 0.002 0.000 0.300 40 V C 1.720 178.018 176.094 0.340 0.000 1.034 40 V CA 0.899 63.313 62.300 0.191 0.000 1.115 40 V CB 1.370 33.254 31.823 0.101 0.000 0.934 40 V HN 0.382 nan 8.190 nan 0.000 0.485 41 K N 3.071 123.619 120.400 0.246 0.000 2.186 41 K HA 0.117 4.438 4.320 0.002 0.000 0.202 41 K C 0.851 177.556 176.600 0.176 0.000 1.052 41 K CA 0.883 57.297 56.287 0.212 0.000 0.965 41 K CB 0.060 32.644 32.500 0.140 0.000 0.746 41 K HN 0.673 nan 8.250 nan 0.000 0.457 42 R N -0.022 120.556 120.500 0.130 0.000 2.604 42 R HA 0.344 4.685 4.340 0.002 0.000 0.270 42 R C -1.579 174.708 176.300 -0.021 0.000 1.052 42 R CA -0.432 55.714 56.100 0.077 0.000 0.902 42 R CB 0.933 31.248 30.300 0.026 0.000 1.233 42 R HN -0.055 nan 8.270 nan 0.000 0.455 43 I N 4.058 124.595 120.570 -0.056 0.000 2.389 43 I HA 0.327 4.498 4.170 0.002 0.000 0.288 43 I C -0.493 175.517 176.117 -0.179 0.000 0.999 43 I CA -1.182 60.026 61.300 -0.155 0.000 1.129 43 I CB 2.148 40.002 38.000 -0.243 0.000 1.288 43 I HN 0.248 nan 8.210 nan 0.000 0.444 44 V N 7.377 127.107 119.914 -0.306 0.000 2.328 44 V HA 0.379 4.501 4.120 0.002 0.000 0.278 44 V C 0.256 176.273 176.094 -0.128 0.000 1.021 44 V CA -0.439 61.641 62.300 -0.367 0.000 0.838 44 V CB 1.289 32.477 31.823 -1.057 0.000 0.999 44 V HN 0.487 nan 8.190 nan 0.000 0.447 45 I N 6.919 127.459 120.570 -0.051 0.000 2.337 45 I HA 0.355 4.527 4.170 0.002 0.000 0.291 45 I C -0.162 176.005 176.117 0.082 0.000 1.046 45 I CA -0.382 60.904 61.300 -0.022 0.000 1.324 45 I CB 0.291 38.269 38.000 -0.037 0.000 1.409 45 I HN 0.701 nan 8.210 nan 0.000 0.494 46 Y N 3.448 123.815 120.300 0.113 0.000 2.587 46 Y HA 0.476 5.027 4.550 0.002 0.000 0.337 46 Y C -0.175 175.847 175.900 0.202 0.000 1.065 46 Y CA -1.402 56.798 58.100 0.166 0.000 1.126 46 Y CB 0.540 39.138 38.460 0.229 0.000 1.279 46 Y HN 0.428 nan 8.280 nan 0.000 0.489 47 H N 2.177 121.425 119.070 0.297 0.000 2.800 47 H HA 0.118 4.676 4.556 0.002 0.000 0.291 47 H C -0.986 174.511 175.328 0.282 0.000 1.076 47 H CA -0.533 55.627 56.048 0.186 0.000 1.452 47 H CB 0.428 30.279 29.762 0.149 0.000 1.461 47 H HN 0.807 nan 8.280 nan 0.000 0.488 48 D N 3.241 123.877 120.400 0.393 0.000 2.253 48 D HA -0.020 4.621 4.640 0.002 0.000 0.249 48 D C 0.679 177.048 176.300 0.116 0.000 1.049 48 D CA -0.559 53.604 54.000 0.271 0.000 0.929 48 D CB 1.162 42.078 40.800 0.194 0.000 1.176 48 D HN 0.589 nan 8.370 nan 0.000 0.437 49 D N 1.479 121.923 120.400 0.073 0.000 2.204 49 D HA -0.206 4.435 4.640 0.002 0.000 0.189 49 D C 0.849 177.152 176.300 0.005 0.000 1.006 49 D CA 1.870 55.867 54.000 -0.004 0.000 0.855 49 D CB -0.734 40.090 40.800 0.041 0.000 0.946 49 D HN 0.505 nan 8.370 nan 0.000 0.448 50 A N 1.278 124.135 122.820 0.062 0.000 2.227 50 A HA 0.080 4.402 4.320 0.002 0.000 0.279 50 A C 0.388 178.060 177.584 0.146 0.000 1.367 50 A CA 0.014 52.090 52.037 0.065 0.000 0.824 50 A CB -0.028 18.987 19.000 0.025 0.000 1.214 50 A HN 0.024 nan 8.150 nan 0.000 0.514 51 D N -0.980 119.485 120.400 0.108 0.000 2.283 51 D HA 0.507 5.148 4.640 0.002 0.000 0.248 51 D C 0.234 176.583 176.300 0.081 0.000 1.072 51 D CA 0.524 54.596 54.000 0.120 0.000 0.929 51 D CB 1.351 42.183 40.800 0.054 0.000 1.182 51 D HN 0.688 nan 8.370 nan 0.000 0.433 52 G N -0.530 108.286 108.800 0.026 0.000 3.042 52 G HA2 0.456 4.418 3.960 0.002 0.000 0.278 52 G HA3 0.456 4.418 3.960 0.002 0.000 0.278 52 G C -0.459 174.427 174.900 -0.024 0.000 1.371 52 G CA -0.589 44.507 45.100 -0.007 0.000 1.009 52 G HN 0.383 nan 8.290 nan 0.000 0.523 53 E N -0.224 119.974 120.200 -0.002 0.000 3.157 53 E HA 0.297 4.649 4.350 0.002 0.000 0.203 53 E C 1.474 178.123 176.600 0.082 0.000 0.982 53 E CA -0.179 56.243 56.400 0.037 0.000 1.217 53 E CB 1.077 30.795 29.700 0.030 0.000 1.123 53 E HN 0.476 nan 8.360 nan 0.000 0.457 54 A N 1.412 124.241 122.820 0.015 0.000 1.903 54 A HA -0.301 4.021 4.320 0.002 0.000 0.219 54 A C 2.113 179.724 177.584 0.046 0.000 1.191 54 A CA 1.989 54.031 52.037 0.008 0.000 0.638 54 A CB -0.371 18.606 19.000 -0.038 0.000 0.823 54 A HN 0.308 nan 8.150 nan 0.000 0.451 55 R N -1.540 118.994 120.500 0.058 0.000 2.103 55 R HA -0.223 4.119 4.340 0.002 0.000 0.234 55 R C 2.047 178.420 176.300 0.121 0.000 1.132 55 R CA 2.305 58.452 56.100 0.080 0.000 0.925 55 R CB -0.698 29.650 30.300 0.080 0.000 0.842 55 R HN 0.494 nan 8.270 nan 0.000 0.430 56 F N 1.288 121.239 119.950 0.001 0.000 2.091 56 F HA -0.210 4.318 4.527 0.002 0.000 0.299 56 F C 2.015 177.810 175.800 -0.007 0.000 1.103 56 F CA 1.887 59.887 58.000 -0.001 0.000 1.228 56 F CB -0.252 38.742 39.000 -0.009 0.000 0.984 56 F HN 0.072 nan 8.300 nan 0.000 0.477 57 I N 0.155 120.780 120.570 0.091 0.000 2.179 57 I HA -0.319 3.853 4.170 0.002 0.000 0.242 57 I C 2.716 178.771 176.117 -0.103 0.000 1.088 57 I CA 1.748 63.021 61.300 -0.046 0.000 1.357 57 I CB -0.659 37.361 38.000 0.033 0.000 1.051 57 I HN 0.149 nan 8.210 nan 0.000 0.409 58 R N 1.131 121.612 120.500 -0.033 0.000 2.070 58 R HA -0.213 4.128 4.340 0.002 0.000 0.233 58 R C 1.937 178.238 176.300 0.002 0.000 1.137 58 R CA 2.244 58.344 56.100 -0.001 0.000 0.945 58 R CB -0.265 30.055 30.300 0.032 0.000 0.845 58 R HN 0.244 nan 8.270 nan 0.000 0.430 59 D N 0.634 121.024 120.400 -0.017 0.000 2.106 59 D HA -0.193 4.448 4.640 0.002 0.000 0.191 59 D C 1.935 178.147 176.300 -0.147 0.000 0.997 59 D CA 1.465 55.472 54.000 0.013 0.000 0.834 59 D CB -0.207 40.597 40.800 0.008 0.000 0.956 59 D HN 0.217 nan 8.370 nan 0.000 0.448 60 I N 0.595 120.955 120.570 -0.350 0.000 2.163 60 I HA -0.216 3.955 4.170 0.002 0.000 0.243 60 I C 2.596 178.617 176.117 -0.160 0.000 1.085 60 I CA 0.861 61.932 61.300 -0.383 0.000 1.347 60 I CB -1.196 36.471 38.000 -0.556 0.000 1.044 60 I HN 0.103 nan 8.210 nan 0.000 0.408 61 L N 0.118 121.289 121.223 -0.086 0.000 2.042 61 L HA -0.234 4.107 4.340 0.002 0.000 0.210 61 L C 2.558 179.553 176.870 0.208 0.000 1.076 61 L CA 1.745 56.632 54.840 0.078 0.000 0.749 61 L CB -1.045 41.050 42.059 0.060 0.000 0.893 61 L HN 0.259 nan 8.230 nan 0.000 0.432 62 T N -1.562 113.076 114.554 0.141 0.000 2.812 62 T HA -0.229 4.122 4.350 0.002 0.000 0.264 62 T C 1.676 176.418 174.700 0.069 0.000 1.042 62 T CA 1.160 63.359 62.100 0.164 0.000 1.140 62 T CB -0.386 68.648 68.868 0.277 0.000 0.870 62 T HN 0.326 nan 8.240 nan 0.000 0.445 63 Y N 1.780 121.854 120.300 -0.376 0.000 2.165 63 Y HA -0.194 4.357 4.550 0.002 0.000 0.286 63 Y C 2.316 178.008 175.900 -0.346 0.000 1.155 63 Y CA 1.466 59.075 58.100 -0.818 0.000 1.164 63 Y CB -0.357 37.498 38.460 -1.007 0.000 0.978 63 Y HN 0.102 nan 8.280 nan 0.000 0.513 64 M N -0.448 119.191 119.600 0.064 0.000 2.175 64 M HA -0.187 4.295 4.480 0.002 0.000 0.264 64 M C 1.697 178.041 176.300 0.072 0.000 1.063 64 M CA 2.161 57.520 55.300 0.097 0.000 1.119 64 M CB -0.483 32.205 32.600 0.147 0.000 1.377 64 M HN 0.316 nan 8.290 nan 0.000 0.415 65 D N 0.023 120.415 120.400 -0.013 0.000 2.234 65 D HA -0.047 4.595 4.640 0.002 0.000 0.205 65 D C 0.031 176.288 176.300 -0.072 0.000 0.962 65 D CA 0.689 54.611 54.000 -0.130 0.000 0.855 65 D CB 0.300 40.703 40.800 -0.661 0.000 0.951 65 D HN 0.090 nan 8.370 nan 0.000 0.500 66 T N 2.722 117.161 114.554 -0.191 0.000 2.888 66 T HA 0.185 4.537 4.350 0.002 0.000 0.301 66 T C -2.402 171.905 174.700 -0.655 0.000 1.001 66 T CA -1.086 60.841 62.100 -0.288 0.000 1.147 66 T CB 1.368 70.171 68.868 -0.108 0.000 0.931 66 T HN 0.055 nan 8.240 nan 0.000 0.541 67 P HA 0.025 nan 4.420 nan 0.000 0.267 67 P C 0.586 177.317 177.300 -0.947 0.000 1.201 67 P CA -0.124 62.291 63.100 -1.141 0.000 0.775 67 P CB 0.492 31.478 31.700 -1.191 0.000 0.854 68 Q N 2.151 121.470 119.800 -0.801 0.000 2.061 68 Q HA -0.231 4.111 4.340 0.002 0.000 0.204 68 Q C 1.670 177.454 176.000 -0.360 0.000 0.984 68 Q CA 2.086 57.601 55.803 -0.480 0.000 0.846 68 Q CB -1.718 26.862 28.738 -0.263 0.000 0.902 68 Q HN 0.674 nan 8.270 nan 0.000 0.421 69 Y N -0.987 119.220 120.300 -0.156 0.000 2.680 69 Y HA 0.192 4.744 4.550 0.002 0.000 0.303 69 Y C 1.142 176.990 175.900 -0.088 0.000 1.166 69 Y CA 0.296 58.336 58.100 -0.099 0.000 1.344 69 Y CB -0.396 38.021 38.460 -0.073 0.000 1.002 69 Y HN 0.029 nan 8.280 nan 0.000 0.537 70 L N 0.143 121.257 121.223 -0.182 0.000 2.781 70 L HA 0.216 4.557 4.340 0.002 0.000 0.245 70 L C 2.209 179.043 176.870 -0.060 0.000 1.118 70 L CA -0.000 54.804 54.840 -0.060 0.000 0.918 70 L CB 0.012 42.019 42.059 -0.088 0.000 1.246 70 L HN 0.129 nan 8.230 nan 0.000 0.526 71 R N 0.575 121.001 120.500 -0.123 0.000 2.115 71 R HA -0.106 4.236 4.340 0.002 0.000 0.230 71 R C 1.882 178.281 176.300 0.164 0.000 1.111 71 R CA 0.933 57.056 56.100 0.039 0.000 0.976 71 R CB -0.498 29.491 30.300 -0.518 0.000 0.870 71 R HN 0.172 nan 8.270 nan 0.000 0.445 72 R N 1.312 121.847 120.500 0.058 0.000 2.189 72 R HA 0.021 4.362 4.340 0.002 0.000 0.223 72 R C 1.680 178.017 176.300 0.062 0.000 1.092 72 R CA 1.213 57.364 56.100 0.085 0.000 0.989 72 R CB -0.101 30.231 30.300 0.053 0.000 0.876 72 R HN 0.349 nan 8.270 nan 0.000 0.457 73 K N -0.573 119.845 120.400 0.029 0.000 2.308 73 K HA 0.146 4.467 4.320 0.002 0.000 0.197 73 K C 1.348 177.910 176.600 -0.063 0.000 1.049 73 K CA 0.489 56.773 56.287 -0.005 0.000 0.991 73 K CB 0.553 33.053 32.500 -0.000 0.000 0.836 73 K HN -0.024 nan 8.250 nan 0.000 0.500 74 V N 0.615 120.461 119.914 -0.114 0.000 3.307 74 V HA 0.075 4.197 4.120 0.002 0.000 0.253 74 V C 0.079 175.789 176.094 -0.641 0.000 1.149 74 V CA 0.662 62.736 62.300 -0.377 0.000 1.112 74 V CB -0.114 31.423 31.823 -0.477 0.000 0.777 74 V HN 0.049 nan 8.190 nan 0.000 0.464 75 F N 0.203 120.160 119.950 0.012 0.000 2.403 75 F HA 0.453 4.982 4.527 0.003 0.000 0.355 75 F C -1.762 174.068 175.800 0.051 0.000 1.119 75 F CA -2.202 55.832 58.000 0.056 0.000 1.007 75 F CB 1.239 40.331 39.000 0.152 0.000 1.194 75 F HN -0.080 nan 8.300 nan 0.000 0.443 76 P HA -0.133 nan 4.420 nan 0.000 0.234 76 P C 0.775 178.140 177.300 0.107 0.000 1.162 76 P CA 0.649 63.801 63.100 0.086 0.000 0.759 76 P CB -0.165 31.567 31.700 0.052 0.000 0.813 77 I N -2.024 118.647 120.570 0.169 0.000 3.121 77 I HA -0.280 3.891 4.170 0.002 0.000 0.126 77 I C -0.157 175.996 176.117 0.059 0.000 0.937 77 I CA 0.793 62.166 61.300 0.121 0.000 2.771 77 I CB -0.833 37.239 38.000 0.120 0.000 0.913 77 I HN 0.013 nan 8.210 nan 0.000 0.349 78 M N 2.128 121.762 119.600 0.058 0.000 2.471 78 M HA 0.302 4.784 4.480 0.002 0.000 0.309 78 M C 1.628 177.940 176.300 0.020 0.000 1.186 78 M CA -0.544 54.776 55.300 0.033 0.000 1.008 78 M CB 1.510 34.133 32.600 0.039 0.000 1.551 78 M HN 0.379 nan 8.290 nan 0.000 0.477 79 R N 1.062 121.564 120.500 0.003 0.000 2.327 79 R HA -0.348 3.993 4.340 0.002 0.000 0.239 79 R C 1.630 177.936 176.300 0.011 0.000 1.085 79 R CA 2.973 59.067 56.100 -0.009 0.000 0.890 79 R CB -0.446 29.854 30.300 -0.000 0.000 0.983 79 R HN 0.721 nan 8.270 nan 0.000 0.419 80 E N 0.103 120.335 120.200 0.054 0.000 2.108 80 E HA -0.186 4.166 4.350 0.002 0.000 0.203 80 E C 1.013 177.719 176.600 0.176 0.000 1.022 80 E CA 2.060 58.535 56.400 0.125 0.000 0.823 80 E CB -0.099 29.693 29.700 0.154 0.000 0.744 80 E HN 0.596 nan 8.360 nan 0.000 0.456 81 L N 0.684 121.950 121.223 0.073 0.000 2.984 81 L HA 0.238 4.580 4.340 0.002 0.000 0.246 81 L C 1.426 178.243 176.870 -0.088 0.000 1.268 81 L CA -0.142 54.685 54.840 -0.021 0.000 1.054 81 L CB -0.010 41.992 42.059 -0.094 0.000 1.393 81 L HN 0.107 nan 8.230 nan 0.000 0.532 82 K N -1.461 118.874 120.400 -0.109 0.000 2.148 82 K HA -0.141 4.181 4.320 0.002 0.000 0.204 82 K C 1.131 177.548 176.600 -0.306 0.000 1.050 82 K CA 1.383 57.532 56.287 -0.231 0.000 0.942 82 K CB -0.222 32.080 32.500 -0.330 0.000 0.724 82 K HN 0.369 nan 8.250 nan 0.000 0.446 83 H N -0.026 119.033 119.070 -0.018 0.000 2.539 83 H HA 0.112 4.669 4.556 0.002 0.000 0.267 83 H C 1.445 176.727 175.328 -0.076 0.000 0.982 83 H CA 0.012 56.046 56.048 -0.023 0.000 1.146 83 H CB 0.699 30.471 29.762 0.017 0.000 1.382 83 H HN -0.004 nan 8.280 nan 0.000 0.577 84 V N 0.785 120.629 119.914 -0.116 0.000 2.944 84 V HA -0.202 3.919 4.120 0.002 0.000 0.265 84 V C 2.158 178.131 176.094 -0.201 0.000 1.125 84 V CA 1.959 64.048 62.300 -0.351 0.000 1.145 84 V CB -0.681 30.683 31.823 -0.764 0.000 0.725 84 V HN 0.680 nan 8.190 nan 0.000 0.510 85 G N 0.429 109.195 108.800 -0.055 0.000 2.572 85 G HA2 -0.104 3.857 3.960 0.002 0.000 0.216 85 G HA3 -0.104 3.857 3.960 0.002 0.000 0.216 85 G C 1.015 175.945 174.900 0.050 0.000 1.133 85 G CA 0.777 45.886 45.100 0.016 0.000 0.791 85 G HN 0.746 nan 8.290 nan 0.000 0.538 86 I N -0.845 119.768 120.570 0.071 0.000 3.891 86 I HA 0.407 4.578 4.170 0.002 0.000 0.331 86 I C 0.301 176.516 176.117 0.162 0.000 1.406 86 I CA -1.103 60.254 61.300 0.095 0.000 1.139 86 I CB -0.169 37.872 38.000 0.068 0.000 1.056 86 I HN -0.179 nan 8.210 nan 0.000 0.399 87 L N 3.808 125.095 121.223 0.108 0.000 2.426 87 L HA 0.363 4.704 4.340 0.002 0.000 0.271 87 L C -1.757 175.177 176.870 0.106 0.000 1.169 87 L CA -1.541 53.356 54.840 0.094 0.000 0.836 87 L CB 0.036 42.103 42.059 0.014 0.000 1.112 87 L HN 0.122 nan 8.230 nan 0.000 0.465 88 P HA 0.215 nan 4.420 nan 0.000 0.275 88 P C -2.523 174.801 177.300 0.040 0.000 1.228 88 P CA -1.205 61.939 63.100 0.074 0.000 0.786 88 P CB 0.154 31.876 31.700 0.035 0.000 0.927 89 P HA 0.145 nan 4.420 nan 0.000 0.271 89 P C -0.887 176.419 177.300 0.011 0.000 1.233 89 P CA -0.159 62.960 63.100 0.033 0.000 0.789 89 P CB 0.505 32.221 31.700 0.027 0.000 0.951 90 L N 1.932 123.164 121.223 0.014 0.000 2.427 90 L HA 0.382 4.724 4.340 0.002 0.000 0.264 90 L C -0.001 176.786 176.870 -0.138 0.000 0.989 90 L CA -0.608 54.187 54.840 -0.075 0.000 0.865 90 L CB 0.931 42.925 42.059 -0.108 0.000 1.209 90 L HN 0.195 nan 8.230 nan 0.000 0.430 91 R N 2.334 122.773 120.500 -0.103 0.000 2.870 91 R HA 0.505 4.846 4.340 0.002 0.000 0.254 91 R C -0.332 175.906 176.300 -0.103 0.000 1.392 91 R CA 0.113 56.167 56.100 -0.076 0.000 1.322 91 R CB 0.030 30.313 30.300 -0.030 0.000 1.205 91 R HN 0.739 nan 8.270 nan 0.000 0.597 92 T N -0.878 113.551 114.554 -0.209 0.000 2.942 92 T HA 0.419 4.770 4.350 0.002 0.000 0.289 92 T C -1.912 172.792 174.700 0.007 0.000 1.044 92 T CA -2.172 59.871 62.100 -0.096 0.000 1.023 92 T CB 1.882 70.634 68.868 -0.194 0.000 1.123 92 T HN 0.031 nan 8.240 nan 0.000 0.512 93 P HA -0.141 nan 4.420 nan 0.000 0.218 93 P C 1.313 178.750 177.300 0.229 0.000 1.148 93 P CA 1.088 64.349 63.100 0.268 0.000 0.822 93 P CB -0.182 31.764 31.700 0.410 0.000 0.784 94 H N -3.095 115.822 119.070 -0.254 0.000 2.547 94 H HA 0.067 4.624 4.556 0.003 0.000 0.266 94 H C -0.095 175.180 175.328 -0.088 0.000 0.988 94 H CA 0.570 56.260 56.048 -0.597 0.000 1.147 94 H CB -1.073 27.831 29.762 -1.429 0.000 1.365 94 H HN 0.211 nan 8.280 nan 0.000 0.589 95 H N 2.544 121.362 119.070 -0.420 0.000 2.423 95 H HA 0.314 4.872 4.556 0.002 0.000 0.227 95 H C -2.121 173.140 175.328 -0.111 0.000 1.596 95 H CA -2.503 53.335 56.048 -0.350 0.000 1.207 95 H CB 0.413 29.943 29.762 -0.386 0.000 1.595 95 H HN 0.429 nan 8.280 nan 0.000 0.534 96 P HA 0.129 nan 4.420 nan 0.000 0.277 96 P C 0.035 177.421 177.300 0.143 0.000 1.240 96 P CA -0.292 62.893 63.100 0.143 0.000 0.798 96 P CB 1.808 33.623 31.700 0.192 0.000 0.979 97 T N -2.560 112.058 114.554 0.106 0.000 2.924 97 T HA 0.695 5.046 4.350 0.002 0.000 0.291 97 T C 0.218 174.960 174.700 0.071 0.000 1.045 97 T CA -0.140 62.015 62.100 0.092 0.000 1.015 97 T CB 1.093 69.996 68.868 0.059 0.000 1.103 97 T HN 0.824 nan 8.240 nan 0.000 0.496 98 G N 1.080 109.912 108.800 0.054 0.000 2.755 98 G HA2 -0.012 3.950 3.960 0.002 0.000 0.686 98 G HA3 -0.012 3.950 3.960 0.002 0.000 0.686 98 G C -0.460 174.445 174.900 0.008 0.000 1.427 98 G CA -0.438 44.679 45.100 0.027 0.000 0.873 98 G HN 1.012 nan 8.290 nan 0.000 0.580 99 K N 1.577 121.970 120.400 -0.012 0.000 2.586 99 K HA 0.196 4.518 4.320 0.002 0.000 0.280 99 K C -1.163 175.423 176.600 -0.023 0.000 0.972 99 K CA 0.198 56.465 56.287 -0.033 0.000 1.040 99 K CB 0.297 32.780 32.500 -0.028 0.000 0.870 99 K HN 0.490 nan 8.250 nan 0.000 0.497 100 P HA 0.030 nan 4.420 nan 0.000 0.271 100 P C -0.781 176.511 177.300 -0.012 0.000 1.216 100 P CA -0.435 62.651 63.100 -0.023 0.000 0.776 100 P CB 0.855 32.522 31.700 -0.056 0.000 0.881 101 V N -0.002 119.918 119.914 0.009 0.000 2.994 101 V HA 0.540 4.662 4.120 0.002 0.000 0.318 101 V C 0.221 176.315 176.094 -0.000 0.000 1.085 101 V CA -0.713 61.591 62.300 0.006 0.000 0.998 101 V CB 0.997 32.832 31.823 0.020 0.000 1.063 101 V HN 0.497 nan 8.190 nan 0.000 0.447 102 T N 2.133 116.682 114.554 -0.008 0.000 2.932 102 T HA 0.442 4.793 4.350 0.002 0.000 0.312 102 T C 1.389 176.079 174.700 -0.017 0.000 1.071 102 T CA 1.097 63.186 62.100 -0.019 0.000 1.128 102 T CB 0.483 69.341 68.868 -0.018 0.000 0.984 102 T HN 2.185 nan 8.240 nan 0.000 0.549 103 G N 1.470 110.243 108.800 -0.046 0.000 2.220 103 G HA2 -0.293 3.669 3.960 0.002 0.000 0.269 103 G HA3 -0.293 3.669 3.960 0.002 0.000 0.269 103 G C 0.078 174.938 174.900 -0.066 0.000 0.977 103 G CA 0.595 45.656 45.100 -0.065 0.000 0.634 103 G HN 0.923 nan 8.290 nan 0.000 0.539 104 E N 0.011 120.204 120.200 -0.012 0.000 2.354 104 E HA 0.429 4.780 4.350 0.002 0.000 0.269 104 E C -0.609 176.029 176.600 0.063 0.000 1.036 104 E CA -0.767 55.681 56.400 0.080 0.000 0.876 104 E CB 0.253 30.014 29.700 0.102 0.000 1.009 104 E HN 0.301 nan 8.360 nan 0.000 0.416 105 Y N 3.175 123.553 120.300 0.130 0.000 2.313 105 Y HA 0.345 4.896 4.550 0.002 0.000 0.332 105 Y C 0.371 176.507 175.900 0.394 0.000 1.071 105 Y CA -0.159 58.045 58.100 0.173 0.000 1.169 105 Y CB 1.195 39.638 38.460 -0.029 0.000 1.192 105 Y HN 0.390 nan 8.280 nan 0.000 0.487 106 R N 1.801 122.632 120.500 0.552 0.000 2.808 106 R HA 0.381 4.723 4.340 0.002 0.000 0.272 106 R C -1.219 175.432 176.300 0.586 0.000 0.995 106 R CA -1.179 55.244 56.100 0.537 0.000 0.917 106 R CB 2.215 32.717 30.300 0.337 0.000 1.217 106 R HN 0.609 nan 8.270 nan 0.000 0.471 107 Q N 0.028 120.109 119.800 0.468 0.000 2.230 107 Q HA 0.557 4.898 4.340 0.002 0.000 0.253 107 Q C -0.452 175.815 176.000 0.446 0.000 0.919 107 Q CA -0.532 55.494 55.803 0.371 0.000 0.908 107 Q CB 2.133 30.934 28.738 0.104 0.000 1.245 107 Q HN 0.783 nan 8.270 nan 0.000 0.437 108 G N 1.212 110.322 108.800 0.517 0.000 2.659 108 G HA2 0.515 4.477 3.960 0.002 0.000 0.296 108 G HA3 0.515 4.477 3.960 0.002 0.000 0.296 108 G C -2.015 173.109 174.900 0.373 0.000 1.369 108 G CA -0.638 44.732 45.100 0.450 0.000 0.937 108 G HN 0.478 nan 8.290 nan 0.000 0.485 109 L N 1.919 123.269 121.223 0.212 0.000 2.265 109 L HA 0.571 4.912 4.340 0.002 0.000 0.289 109 L C 0.941 177.875 176.870 0.105 0.000 1.033 109 L CA -0.434 54.488 54.840 0.137 0.000 0.814 109 L CB 1.003 43.105 42.059 0.073 0.000 1.203 109 L HN 0.648 nan 8.230 nan 0.000 0.423 110 T N 2.303 116.936 114.554 0.132 0.000 2.867 110 T HA 0.248 4.599 4.350 0.002 0.000 0.297 110 T C 0.984 175.705 174.700 0.035 0.000 0.989 110 T CA -0.403 61.751 62.100 0.089 0.000 1.159 110 T CB 0.671 69.608 68.868 0.114 0.000 0.928 110 T HN 0.423 nan 8.240 nan 0.000 0.538 111 V N 2.502 122.420 119.914 0.007 0.000 2.906 111 V HA 0.287 4.409 4.120 0.002 0.000 0.221 111 V C 0.857 176.948 176.094 -0.005 0.000 1.147 111 V CA 0.480 62.778 62.300 -0.004 0.000 1.235 111 V CB -0.196 31.617 31.823 -0.016 0.000 1.000 111 V HN 0.802 nan 8.190 nan 0.000 0.510 112 K N 1.351 121.744 120.400 -0.012 0.000 2.259 112 K HA 0.540 4.861 4.320 0.002 0.000 0.252 112 K C -0.793 175.801 176.600 -0.010 0.000 0.936 112 K CA -0.607 55.674 56.287 -0.010 0.000 0.810 112 K CB 2.497 34.989 32.500 -0.014 0.000 1.143 112 K HN 0.124 nan 8.250 nan 0.000 0.427 113 R N 1.751 122.248 120.500 -0.005 0.000 2.265 113 R HA 0.322 4.664 4.340 0.002 0.000 0.319 113 R C 0.262 176.557 176.300 -0.007 0.000 1.006 113 R CA -0.437 55.661 56.100 -0.003 0.000 0.880 113 R CB 0.814 31.116 30.300 0.003 0.000 1.077 113 R HN 0.569 nan 8.270 nan 0.000 0.454 114 V N 1.536 121.444 119.914 -0.010 0.000 3.485 114 V HA 0.473 4.594 4.120 0.002 0.000 0.293 114 V C 0.847 176.936 176.094 -0.009 0.000 1.253 114 V CA -0.664 61.629 62.300 -0.011 0.000 0.991 114 V CB 1.119 32.932 31.823 -0.016 0.000 1.252 114 V HN 0.597 nan 8.190 nan 0.000 0.473 115 K N -0.137 120.257 120.400 -0.010 0.000 2.186 115 K HA 0.125 4.446 4.320 0.002 0.000 0.202 115 K C 1.780 178.375 176.600 -0.008 0.000 1.052 115 K CA 1.354 57.637 56.287 -0.008 0.000 0.965 115 K CB -0.468 32.028 32.500 -0.008 0.000 0.746 115 K HN 0.686 nan 8.250 nan 0.000 0.457 116 K N -0.681 119.712 120.400 -0.012 0.000 2.362 116 K HA 0.153 4.474 4.320 0.002 0.000 0.200 116 K C 0.959 177.552 176.600 -0.012 0.000 1.046 116 K CA 0.680 56.959 56.287 -0.014 0.000 0.952 116 K CB 0.209 32.697 32.500 -0.020 0.000 0.753 116 K HN 0.341 nan 8.250 nan 0.000 0.466 117 G N -1.012 107.782 108.800 -0.010 0.000 2.181 117 G HA2 -0.101 3.860 3.960 0.002 0.000 0.098 117 G HA3 -0.101 3.860 3.960 0.002 0.000 0.098 117 G C -1.105 173.791 174.900 -0.006 0.000 1.237 117 G CA -0.517 44.581 45.100 -0.005 0.000 1.238 117 G HN -0.021 nan 8.290 nan 0.000 0.468 118 T N 1.348 115.897 114.554 -0.008 0.000 2.807 118 T HA 0.643 4.995 4.350 0.002 0.000 0.279 118 T C -0.718 173.955 174.700 -0.045 0.000 0.993 118 T CA -0.331 61.763 62.100 -0.010 0.000 0.970 118 T CB 1.871 70.751 68.868 0.021 0.000 0.950 118 T HN 0.460 nan 8.240 nan 0.000 0.441 119 L N 3.494 124.690 121.223 -0.045 0.000 2.326 119 L HA 0.720 5.061 4.340 0.002 0.000 0.278 119 L C -0.164 176.656 176.870 -0.085 0.000 1.092 119 L CA -0.243 54.555 54.840 -0.070 0.000 0.810 119 L CB 1.401 43.429 42.059 -0.051 0.000 1.153 119 L HN 0.490 nan 8.230 nan 0.000 0.439 120 V N 3.432 123.262 119.914 -0.139 0.000 2.888 120 V HA 0.464 4.586 4.120 0.002 0.000 0.309 120 V C -1.351 174.657 176.094 -0.143 0.000 1.114 120 V CA -0.766 61.442 62.300 -0.153 0.000 0.940 120 V CB 2.229 33.858 31.823 -0.324 0.000 1.021 120 V HN 0.778 nan 8.190 nan 0.000 0.426 121 D N 5.034 125.391 120.400 -0.071 0.000 2.347 121 D HA 0.337 4.978 4.640 0.002 0.000 0.235 121 D C 0.653 176.919 176.300 -0.056 0.000 1.149 121 D CA -0.071 53.894 54.000 -0.059 0.000 0.850 121 D CB 1.210 42.011 40.800 0.002 0.000 1.061 121 D HN 0.679 nan 8.370 nan 0.000 0.487 122 I N 0.404 120.861 120.570 -0.189 0.000 4.081 122 I HA 0.457 4.629 4.170 0.002 0.000 0.333 122 I C 1.021 176.627 176.117 -0.852 0.000 1.413 122 I CA -0.460 60.669 61.300 -0.286 0.000 1.110 122 I CB 0.531 38.415 38.000 -0.194 0.000 1.082 122 I HN 0.434 nan 8.210 nan 0.000 0.402 123 G N 1.351 109.682 108.800 -0.781 0.000 2.164 123 G HA2 -0.064 3.897 3.960 0.002 0.000 0.212 123 G HA3 -0.064 3.897 3.960 0.002 0.000 0.212 123 G C 0.293 174.947 174.900 -0.410 0.000 1.031 123 G CA 0.183 44.751 45.100 -0.887 0.000 0.730 123 G HN 0.810 nan 8.290 nan 0.000 0.501 124 A N -1.104 121.559 122.820 -0.263 0.000 1.808 124 A HA 0.692 5.014 4.320 0.002 0.000 0.190 124 A C 0.394 177.911 177.584 -0.113 0.000 1.822 124 A CA 1.506 53.447 52.037 -0.160 0.000 1.090 124 A CB 0.825 19.738 19.000 -0.145 0.000 1.004 124 A HN 1.066 nan 8.150 nan 0.000 0.602 125 D N -0.534 119.798 120.400 -0.113 0.000 2.685 125 D HA 0.188 4.829 4.640 0.002 0.000 0.236 125 D C -1.346 174.896 176.300 -0.097 0.000 1.233 125 D CA -0.494 53.455 54.000 -0.085 0.000 0.760 125 D CB 1.262 42.021 40.800 -0.068 0.000 1.410 125 D HN 0.092 nan 8.370 nan 0.000 0.439 126 K N 1.696 122.047 120.400 -0.082 0.000 2.473 126 K HA 0.109 4.431 4.320 0.002 0.000 0.277 126 K C -0.038 176.498 176.600 -0.105 0.000 1.052 126 K CA 0.231 56.464 56.287 -0.090 0.000 1.114 126 K CB 0.287 32.745 32.500 -0.069 0.000 0.869 126 K HN 0.351 nan 8.250 nan 0.000 0.481 127 L N 3.070 124.209 121.223 -0.140 0.000 2.375 127 L HA 0.582 4.923 4.340 0.002 0.000 0.268 127 L C -0.677 176.095 176.870 -0.164 0.000 1.058 127 L CA -0.488 54.256 54.840 -0.159 0.000 0.803 127 L CB 1.441 43.373 42.059 -0.212 0.000 1.212 127 L HN 0.778 nan 8.230 nan 0.000 0.451 128 A N 3.942 126.677 122.820 -0.142 0.000 2.318 128 A HA 0.614 4.935 4.320 0.002 0.000 0.324 128 A C -1.300 176.207 177.584 -0.128 0.000 1.170 128 A CA -0.500 51.465 52.037 -0.119 0.000 0.810 128 A CB 1.348 20.302 19.000 -0.076 0.000 1.198 128 A HN 0.569 nan 8.150 nan 0.000 0.484 129 L N 2.726 123.879 121.223 -0.116 0.000 2.307 129 L HA 0.455 4.797 4.340 0.002 0.000 0.284 129 L C 0.626 177.486 176.870 -0.017 0.000 1.023 129 L CA -0.284 54.517 54.840 -0.065 0.000 0.810 129 L CB 1.499 43.545 42.059 -0.022 0.000 1.231 129 L HN 0.735 nan 8.230 nan 0.000 0.423 130 C N 2.042 121.340 119.300 -0.002 0.000 2.446 130 C HA 0.051 4.513 4.460 0.002 0.000 0.279 130 C C 1.703 176.703 174.990 0.016 0.000 1.366 130 C CA 0.038 59.057 59.018 0.002 0.000 1.763 130 C CB -0.914 26.826 27.740 -0.000 0.000 1.929 130 C HN 0.849 nan 8.230 nan 0.000 0.509 131 R N 1.739 122.261 120.500 0.035 0.000 3.491 131 R HA -0.044 4.297 4.340 0.002 0.000 0.186 131 R C 1.391 177.712 176.300 0.036 0.000 1.737 131 R CA 0.242 56.366 56.100 0.040 0.000 1.218 131 R CB -0.337 29.999 30.300 0.060 0.000 1.301 131 R HN 0.470 nan 8.270 nan 0.000 0.703 132 E N 2.429 122.641 120.200 0.022 0.000 2.654 132 E HA -0.343 4.009 4.350 0.002 0.000 0.247 132 E C 0.201 176.814 176.600 0.021 0.000 0.985 132 E CA 2.739 59.149 56.400 0.016 0.000 1.260 132 E CB -0.112 29.595 29.700 0.011 0.000 1.214 132 E HN 0.657 nan 8.360 nan 0.000 0.499 133 K N 1.208 121.621 120.400 0.021 0.000 3.000 133 K HA 0.120 4.441 4.320 0.002 0.000 0.265 133 K C -0.363 176.256 176.600 0.031 0.000 1.260 133 K CA -0.054 56.246 56.287 0.022 0.000 1.209 133 K CB -0.633 31.876 32.500 0.016 0.000 1.484 133 K HN 0.138 nan 8.250 nan 0.000 0.283 134 L N 2.825 124.075 121.223 0.044 0.000 2.319 134 L HA 0.094 4.436 4.340 0.002 0.000 0.280 134 L C 0.684 177.583 176.870 0.048 0.000 1.099 134 L CA -0.456 54.421 54.840 0.062 0.000 0.828 134 L CB 1.168 43.291 42.059 0.108 0.000 1.150 134 L HN 0.561 nan 8.230 nan 0.000 0.442 135 T N 2.078 116.655 114.554 0.038 0.000 2.888 135 T HA 0.243 4.594 4.350 0.002 0.000 0.301 135 T C 0.348 175.069 174.700 0.034 0.000 1.001 135 T CA -0.914 61.202 62.100 0.028 0.000 1.147 135 T CB 0.789 69.668 68.868 0.018 0.000 0.931 135 T HN 0.365 nan 8.240 nan 0.000 0.541 136 V N 2.158 122.087 119.914 0.024 0.000 3.319 136 V HA 0.337 4.458 4.120 0.002 0.000 0.303 136 V C 1.023 177.127 176.094 0.016 0.000 1.094 136 V CA -0.405 61.908 62.300 0.022 0.000 1.106 136 V CB -0.593 31.236 31.823 0.011 0.000 1.099 136 V HN 1.220 nan 8.190 nan 0.000 0.476 137 N N -0.022 118.685 118.700 0.013 0.000 2.740 137 N HA -0.183 4.559 4.740 0.002 0.000 0.248 137 N C -0.530 174.979 175.510 -0.002 0.000 1.062 137 N CA 1.070 54.118 53.050 -0.002 0.000 0.704 137 N CB -0.804 37.672 38.487 -0.017 0.000 0.968 137 N HN 0.878 nan 8.380 nan 0.000 0.547 138 R N -0.042 120.472 120.500 0.024 0.000 2.807 138 R HA 0.640 4.982 4.340 0.002 0.000 0.276 138 R C -0.368 175.963 176.300 0.051 0.000 0.979 138 R CA -0.631 55.483 56.100 0.024 0.000 0.928 138 R CB 1.119 31.436 30.300 0.028 0.000 1.191 138 R HN 0.232 nan 8.270 nan 0.000 0.471 139 I N 3.430 124.016 120.570 0.027 0.000 2.328 139 I HA 0.388 4.559 4.170 0.002 0.000 0.287 139 I C -0.345 175.783 176.117 0.019 0.000 1.012 139 I CA -0.127 61.200 61.300 0.046 0.000 1.195 139 I CB 0.907 38.907 38.000 0.001 0.000 1.350 139 I HN 0.357 nan 8.210 nan 0.000 0.464 140 M N 3.578 123.190 119.600 0.020 0.000 2.690 140 M HA 0.443 4.925 4.480 0.002 0.000 0.302 140 M C -0.425 175.704 176.300 -0.286 0.000 1.234 140 M CA -0.647 54.534 55.300 -0.197 0.000 0.853 140 M CB 2.523 34.870 32.600 -0.423 0.000 1.748 140 M HN 0.297 nan 8.290 nan 0.000 0.469 141 S N 0.869 116.393 115.700 -0.293 0.000 2.480 141 S HA 0.736 5.208 4.470 0.002 0.000 0.286 141 S C -1.147 173.233 174.600 -0.366 0.000 1.180 141 S CA -0.521 57.665 58.200 -0.022 0.000 1.075 141 S CB 0.357 63.703 63.200 0.244 0.000 0.996 141 S HN 0.370 nan 8.310 nan 0.000 0.487 142 F N 0.879 120.952 119.950 0.206 0.000 2.631 142 F HA 0.621 5.149 4.527 0.002 0.000 0.328 142 F C 0.468 176.265 175.800 -0.004 0.000 1.067 142 F CA -1.170 56.879 58.000 0.081 0.000 0.969 142 F CB 1.205 40.237 39.000 0.052 0.000 1.332 142 F HN 0.205 nan 8.300 nan 0.000 0.490 143 R N 0.939 121.475 120.500 0.060 0.000 2.534 143 R HA 0.561 4.902 4.340 0.002 0.000 0.301 143 R C -1.655 174.588 176.300 -0.095 0.000 0.961 143 R CA -0.715 55.224 56.100 -0.269 0.000 0.871 143 R CB 2.080 32.105 30.300 -0.460 0.000 1.170 143 R HN 0.525 nan 8.270 nan 0.000 0.446 144 V N 5.508 125.359 119.914 -0.104 0.000 2.415 144 V HA 0.027 4.148 4.120 0.002 0.000 0.267 144 V C 1.489 177.536 176.094 -0.078 0.000 1.042 144 V CA 0.042 62.302 62.300 -0.067 0.000 1.000 144 V CB 1.206 33.000 31.823 -0.048 0.000 1.015 144 V HN 0.609 nan 8.190 nan 0.000 0.478 145 V N 4.919 124.795 119.914 -0.063 0.000 2.302 145 V HA 0.091 4.212 4.120 0.002 0.000 0.243 145 V C 0.972 177.038 176.094 -0.046 0.000 1.036 145 V CA 1.315 63.582 62.300 -0.055 0.000 1.020 145 V CB -0.218 31.580 31.823 -0.042 0.000 0.657 145 V HN 0.833 nan 8.190 nan 0.000 0.453 146 R N -1.535 118.938 120.500 -0.045 0.000 2.707 146 R HA 0.612 4.954 4.340 0.002 0.000 0.272 146 R C -1.406 174.868 176.300 -0.043 0.000 1.011 146 R CA -0.516 55.561 56.100 -0.039 0.000 0.893 146 R CB 1.239 31.519 30.300 -0.033 0.000 1.233 146 R HN 0.149 nan 8.270 nan 0.000 0.464 147 L N 1.195 122.396 121.223 -0.037 0.000 2.416 147 L HA 0.935 5.276 4.340 0.002 0.000 0.263 147 L C 0.648 177.496 176.870 -0.036 0.000 1.065 147 L CA -0.142 54.675 54.840 -0.038 0.000 0.798 147 L CB 1.586 43.626 42.059 -0.032 0.000 1.267 147 L HN 0.895 nan 8.230 nan 0.000 0.467 148 G N -0.303 108.475 108.800 -0.037 0.000 2.352 148 G HA2 -0.050 3.911 3.960 0.002 0.000 0.283 148 G HA3 -0.050 3.911 3.960 0.002 0.000 0.283 148 G C -0.344 174.534 174.900 -0.037 0.000 1.308 148 G CA -0.287 44.793 45.100 -0.033 0.000 0.892 148 G HN 0.497 nan 8.290 nan 0.000 0.504 149 K N -0.159 120.221 120.400 -0.033 0.000 2.283 149 K HA 0.031 4.353 4.320 0.002 0.000 0.202 149 K C 0.582 177.157 176.600 -0.042 0.000 1.048 149 K CA 1.626 57.892 56.287 -0.035 0.000 0.948 149 K CB 0.024 32.506 32.500 -0.029 0.000 0.742 149 K HN 0.412 nan 8.250 nan 0.000 0.458 150 E N 0.983 121.156 120.200 -0.045 0.000 2.316 150 E HA 0.186 4.537 4.350 0.002 0.000 0.254 150 E C -0.891 175.672 176.600 -0.061 0.000 0.902 150 E CA -0.404 55.962 56.400 -0.055 0.000 0.801 150 E CB 0.834 30.504 29.700 -0.050 0.000 1.270 150 E HN 0.109 nan 8.360 nan 0.000 0.414 151 I N 3.182 123.708 120.570 -0.073 0.000 2.892 151 I HA -0.003 4.168 4.170 0.002 0.000 0.287 151 I C 0.020 176.085 176.117 -0.086 0.000 1.205 151 I CA -0.015 61.239 61.300 -0.078 0.000 1.409 151 I CB 0.250 38.195 38.000 -0.091 0.000 1.367 151 I HN 0.431 nan 8.210 nan 0.000 0.597 152 L N 7.113 128.290 121.223 -0.077 0.000 2.341 152 L HA 0.692 5.033 4.340 0.002 0.000 0.278 152 L C -0.487 176.336 176.870 -0.079 0.000 1.005 152 L CA -0.333 54.462 54.840 -0.076 0.000 0.818 152 L CB 1.342 43.370 42.059 -0.053 0.000 1.259 152 L HN 0.521 nan 8.230 nan 0.000 0.418 153 I N 1.084 121.600 120.570 -0.090 0.000 3.095 153 I HA 0.763 4.935 4.170 0.002 0.000 0.310 153 I C -1.492 174.637 176.117 0.021 0.000 1.196 153 I CA -0.753 60.513 61.300 -0.056 0.000 0.985 153 I CB 2.556 40.478 38.000 -0.129 0.000 1.250 153 I HN 0.769 nan 8.210 nan 0.000 0.446 154 E N 2.140 122.408 120.200 0.113 0.000 2.314 154 E HA 0.579 4.930 4.350 0.002 0.000 0.272 154 E C -3.005 173.749 176.600 0.257 0.000 0.884 154 E CA -2.251 54.241 56.400 0.153 0.000 0.753 154 E CB 2.306 32.038 29.700 0.052 0.000 1.213 154 E HN 0.356 nan 8.360 nan 0.000 0.432 155 P HA 0.118 nan 4.420 nan 0.000 0.267 155 P C -0.943 176.344 177.300 -0.022 0.000 1.205 155 P CA 0.388 63.486 63.100 -0.003 0.000 0.765 155 P CB 0.651 32.301 31.700 -0.083 0.000 0.828 156 D N 1.245 121.618 120.400 -0.045 0.000 2.787 156 D HA 0.201 4.842 4.640 0.002 0.000 0.215 156 D C -1.380 174.967 176.300 0.078 0.000 1.246 156 D CA -0.301 53.716 54.000 0.028 0.000 0.798 156 D CB 1.627 42.447 40.800 0.033 0.000 1.649 156 D HN 0.204 nan 8.370 nan 0.000 0.507 157 E N 2.453 122.642 120.200 -0.017 0.000 2.183 157 E HA 0.500 4.851 4.350 0.002 0.000 0.271 157 E C -2.265 174.039 176.600 -0.492 0.000 0.919 157 E CA -1.990 54.245 56.400 -0.275 0.000 0.781 157 E CB 2.123 31.673 29.700 -0.250 0.000 1.140 157 E HN 0.186 nan 8.360 nan 0.000 0.402 158 P HA 0.110 nan 4.420 nan 0.000 0.274 158 P C -0.358 176.578 177.300 -0.607 0.000 1.231 158 P CA 0.038 62.471 63.100 -1.111 0.000 0.790 158 P CB 0.810 31.628 31.700 -1.470 0.000 0.951 159 E N 0.338 120.303 120.200 -0.391 0.000 2.508 159 E HA -0.028 4.323 4.350 0.002 0.000 0.217 159 E C 0.333 176.839 176.600 -0.157 0.000 0.896 159 E CA 0.138 56.407 56.400 -0.217 0.000 1.118 159 E CB 0.176 29.790 29.700 -0.144 0.000 1.133 159 E HN 0.555 nan 8.360 nan 0.000 0.526 160 D N 2.238 122.524 120.400 -0.190 0.000 2.325 160 D HA -0.026 4.615 4.640 0.002 0.000 0.234 160 D C 0.460 176.714 176.300 -0.077 0.000 1.122 160 D CA 0.021 53.954 54.000 -0.111 0.000 0.850 160 D CB 0.088 40.826 40.800 -0.105 0.000 0.921 160 D HN 0.136 nan 8.370 nan 0.000 0.513 161 R N -1.975 118.479 120.500 -0.078 0.000 2.728 161 R HA 0.250 4.591 4.340 0.002 0.000 0.274 161 R C -1.594 174.790 176.300 0.141 0.000 1.030 161 R CA -1.012 55.111 56.100 0.039 0.000 0.876 161 R CB 0.163 30.488 30.300 0.043 0.000 1.259 161 R HN -0.117 nan 8.270 nan 0.000 0.468 162 Y N 0.930 121.296 120.300 0.110 0.000 2.425 162 Y HA 0.149 4.701 4.550 0.003 0.000 0.331 162 Y C -0.195 175.870 175.900 0.276 0.000 1.157 162 Y CA -0.283 57.898 58.100 0.136 0.000 1.372 162 Y CB 0.715 39.233 38.460 0.097 0.000 1.253 162 Y HN 0.668 nan 8.280 nan 0.000 0.536 163 W N 6.805 127.611 121.300 -0.823 0.000 2.407 163 W HA 0.375 5.036 4.660 0.002 0.000 0.370 163 W C 0.166 175.879 176.519 -1.344 0.000 0.928 163 W CA 0.332 57.182 57.345 -0.825 0.000 2.005 163 W CB 0.387 29.561 29.460 -0.477 0.000 1.171 163 W HN 1.040 nan 8.180 nan 0.000 0.572 164 G N 1.615 109.322 108.800 -1.822 0.000 2.660 164 G HA2 -0.293 3.668 3.960 0.002 0.000 0.247 164 G HA3 -0.293 3.668 3.960 0.002 0.000 0.247 164 G C -1.455 173.125 174.900 -0.533 0.000 1.328 164 G CA -0.289 44.105 45.100 -1.177 0.000 0.884 164 G HN 0.423 nan 8.290 nan 0.000 0.531 165 Y N -0.918 119.297 120.300 -0.142 0.000 2.524 165 Y HA 0.815 5.366 4.550 0.002 0.000 0.344 165 Y C 0.113 175.984 175.900 -0.048 0.000 1.012 165 Y CA -0.915 57.165 58.100 -0.033 0.000 1.068 165 Y CB 1.300 39.796 38.460 0.060 0.000 1.249 165 Y HN 0.989 nan 8.280 nan 0.000 0.468 166 E N 1.649 121.935 120.200 0.144 0.000 2.204 166 E HA 0.535 4.887 4.350 0.002 0.000 0.276 166 E C -1.411 175.292 176.600 0.172 0.000 0.974 166 E CA -1.272 55.178 56.400 0.083 0.000 0.815 166 E CB 2.308 32.027 29.700 0.031 0.000 1.119 166 E HN 0.763 nan 8.360 nan 0.000 0.393 167 V N 4.620 124.623 119.914 0.149 0.000 2.384 167 V HA 0.424 4.546 4.120 0.002 0.000 0.287 167 V C -1.001 175.117 176.094 0.040 0.000 1.020 167 V CA -0.718 61.650 62.300 0.114 0.000 0.850 167 V CB 0.702 32.621 31.823 0.160 0.000 0.987 167 V HN 0.752 nan 8.190 nan 0.000 0.436 168 L N 5.743 126.960 121.223 -0.009 0.000 2.262 168 L HA 0.508 4.849 4.340 0.002 0.000 0.288 168 L C -0.274 176.588 176.870 -0.013 0.000 1.035 168 L CA -0.373 54.457 54.840 -0.017 0.000 0.820 168 L CB 1.315 43.345 42.059 -0.048 0.000 1.204 168 L HN 0.685 nan 8.230 nan 0.000 0.424 169 D N 2.988 123.394 120.400 0.011 0.000 2.564 169 D HA 0.064 4.705 4.640 0.002 0.000 0.226 169 D C 0.227 176.547 176.300 0.034 0.000 1.149 169 D CA -0.293 53.719 54.000 0.019 0.000 0.994 169 D CB 0.617 41.430 40.800 0.022 0.000 1.029 169 D HN 0.472 nan 8.370 nan 0.000 0.517 170 T N 0.568 115.154 114.554 0.053 0.000 2.794 170 T HA 0.249 4.600 4.350 0.002 0.000 0.296 170 T C 0.975 175.733 174.700 0.097 0.000 0.949 170 T CA -0.793 61.354 62.100 0.079 0.000 1.101 170 T CB 1.111 70.046 68.868 0.111 0.000 0.905 170 T HN 0.092 nan 8.240 nan 0.000 0.516 171 R N 1.874 122.423 120.500 0.082 0.000 2.404 171 R HA 0.212 4.553 4.340 0.002 0.000 0.236 171 R C 0.553 176.949 176.300 0.159 0.000 1.044 171 R CA -0.089 56.059 56.100 0.080 0.000 1.133 171 R CB -0.666 29.660 30.300 0.043 0.000 1.142 171 R HN 0.586 nan 8.270 nan 0.000 0.512 172 R N 1.732 122.340 120.500 0.179 0.000 2.674 172 R HA 0.121 4.463 4.340 0.002 0.000 0.266 172 R C 0.396 176.853 176.300 0.261 0.000 1.016 172 R CA -0.633 55.586 56.100 0.198 0.000 1.062 172 R CB 0.629 31.013 30.300 0.140 0.000 1.142 172 R HN 0.092 nan 8.270 nan 0.000 0.517 173 N N 2.610 121.431 118.700 0.201 0.000 2.288 173 N HA -0.098 4.643 4.740 0.002 0.000 0.237 173 N C 0.750 176.333 175.510 0.121 0.000 1.311 173 N CA -0.237 52.930 53.050 0.195 0.000 0.909 173 N CB 0.184 38.718 38.487 0.079 0.000 1.167 173 N HN 0.504 nan 8.380 nan 0.000 0.476 174 L N 0.983 122.171 121.223 -0.059 0.000 1.971 174 L HA -0.152 4.190 4.340 0.002 0.000 0.215 174 L C 2.544 179.308 176.870 -0.178 0.000 1.072 174 L CA 2.575 57.203 54.840 -0.353 0.000 0.758 174 L CB -1.710 39.925 42.059 -0.707 0.000 0.889 174 L HN 0.772 nan 8.230 nan 0.000 0.433 175 A N -0.708 122.038 122.820 -0.123 0.000 1.884 175 A HA -0.262 4.060 4.320 0.002 0.000 0.219 175 A C 2.114 179.677 177.584 -0.035 0.000 1.197 175 A CA 2.194 54.182 52.037 -0.082 0.000 0.637 175 A CB -0.694 18.280 19.000 -0.042 0.000 0.827 175 A HN 0.642 nan 8.150 nan 0.000 0.450 176 E N -0.140 120.067 120.200 0.012 0.000 2.076 176 E HA -0.059 4.292 4.350 0.002 0.000 0.190 176 E C 2.351 179.001 176.600 0.084 0.000 0.979 176 E CA 1.175 57.602 56.400 0.044 0.000 0.807 176 E CB -0.580 29.155 29.700 0.059 0.000 0.761 176 E HN 0.584 nan 8.360 nan 0.000 0.454 177 S N 1.480 117.260 115.700 0.132 0.000 2.383 177 S HA -0.126 4.345 4.470 0.002 0.000 0.229 177 S C 1.875 176.676 174.600 0.334 0.000 1.030 177 S CA 0.605 58.950 58.200 0.242 0.000 1.002 177 S CB -0.150 63.263 63.200 0.356 0.000 0.829 177 S HN 0.081 nan 8.310 nan 0.000 0.467 178 L N 1.999 123.319 121.223 0.162 0.000 2.027 178 L HA 0.064 4.405 4.340 0.002 0.000 0.206 178 L C 2.190 179.089 176.870 0.050 0.000 1.074 178 L CA 1.760 56.590 54.840 -0.016 0.000 0.745 178 L CB -1.012 40.857 42.059 -0.316 0.000 0.898 178 L HN 0.106 nan 8.230 nan 0.000 0.433 179 K N -1.095 119.321 120.400 0.026 0.000 2.160 179 K HA -0.163 4.158 4.320 0.002 0.000 0.206 179 K C 1.848 178.481 176.600 0.056 0.000 1.047 179 K CA 1.922 58.226 56.287 0.027 0.000 0.930 179 K CB -0.341 32.172 32.500 0.022 0.000 0.720 179 K HN 0.368 nan 8.250 nan 0.000 0.450 180 T N -0.154 114.454 114.554 0.090 0.000 2.564 180 T HA -0.148 4.204 4.350 0.002 0.000 0.259 180 T C 1.739 176.493 174.700 0.089 0.000 1.087 180 T CA 2.041 64.193 62.100 0.087 0.000 1.184 180 T CB -0.535 68.392 68.868 0.098 0.000 0.864 180 T HN 0.232 nan 8.240 nan 0.000 0.403 181 V N 0.652 120.645 119.914 0.133 0.000 2.759 181 V HA 0.246 4.367 4.120 0.002 0.000 0.256 181 V C 1.374 177.532 176.094 0.106 0.000 1.080 181 V CA 0.715 63.090 62.300 0.124 0.000 1.101 181 V CB -1.918 30.004 31.823 0.165 0.000 0.698 181 V HN 0.640 nan 8.190 nan 0.000 0.477 182 G N 1.162 110.020 108.800 0.096 0.000 2.376 182 G HA2 0.051 4.013 3.960 0.002 0.000 0.226 182 G HA3 0.051 4.013 3.960 0.002 0.000 0.226 182 G C 0.177 175.101 174.900 0.040 0.000 0.268 182 G CA 0.492 45.619 45.100 0.046 0.000 1.066 182 G HN 1.625 nan 8.290 nan 0.000 0.474 183 A N 2.245 125.085 122.820 0.034 0.000 2.264 183 A HA 0.690 5.012 4.320 0.002 0.000 0.304 183 A C 1.426 179.012 177.584 0.003 0.000 1.100 183 A CA 0.305 52.358 52.037 0.028 0.000 0.839 183 A CB 0.618 19.644 19.000 0.042 0.000 1.121 183 A HN 0.735 nan 8.150 nan 0.000 0.496 184 D N -0.275 120.129 120.400 0.008 0.000 2.264 184 D HA -0.043 4.599 4.640 0.002 0.000 0.208 184 D C 0.222 176.516 176.300 -0.010 0.000 0.966 184 D CA 1.017 55.018 54.000 0.001 0.000 0.864 184 D CB -0.405 40.400 40.800 0.008 0.000 0.933 184 D HN 0.129 nan 8.370 nan 0.000 0.499 185 V N 0.788 120.694 119.914 -0.014 0.000 2.577 185 V HA 0.348 4.469 4.120 0.002 0.000 0.303 185 V C -0.450 175.603 176.094 -0.068 0.000 1.042 185 V CA -1.046 61.237 62.300 -0.029 0.000 0.872 185 V CB 2.636 34.457 31.823 -0.004 0.000 0.998 185 V HN -0.145 nan 8.190 nan 0.000 0.423 186 V N 5.237 125.080 119.914 -0.118 0.000 2.349 186 V HA 0.373 4.494 4.120 0.002 0.000 0.284 186 V C -0.217 175.714 176.094 -0.271 0.000 1.014 186 V CA -0.519 61.656 62.300 -0.209 0.000 0.826 186 V CB 1.829 33.502 31.823 -0.249 0.000 1.009 186 V HN 0.652 nan 8.190 nan 0.000 0.431 187 V N 4.653 124.398 119.914 -0.282 0.000 2.364 187 V HA 0.684 4.805 4.120 0.002 0.000 0.272 187 V C 0.632 176.424 176.094 -0.504 0.000 1.036 187 V CA -0.327 61.784 62.300 -0.314 0.000 0.880 187 V CB 1.409 33.116 31.823 -0.194 0.000 0.991 187 V HN 0.897 nan 8.190 nan 0.000 0.460 188 A N 3.997 126.409 122.820 -0.681 0.000 2.292 188 A HA 0.756 5.078 4.320 0.002 0.000 0.319 188 A C 0.386 177.641 177.584 -0.548 0.000 1.206 188 A CA -0.392 51.134 52.037 -0.851 0.000 0.835 188 A CB 0.887 18.875 19.000 -1.686 0.000 1.164 188 A HN 0.890 nan 8.150 nan 0.000 0.505 189 T N -0.347 113.942 114.554 -0.442 0.000 2.829 189 T HA 0.690 5.042 4.350 0.002 0.000 0.282 189 T C -0.228 174.439 174.700 -0.056 0.000 0.990 189 T CA -0.343 61.617 62.100 -0.234 0.000 1.028 189 T CB 1.222 69.883 68.868 -0.346 0.000 0.951 189 T HN 1.229 nan 8.240 nan 0.000 0.460 190 S N 1.814 117.557 115.700 0.072 0.000 2.543 190 S HA 0.362 4.833 4.470 0.002 0.000 0.271 190 S C 0.786 175.442 174.600 0.094 0.000 1.148 190 S CA -0.894 57.384 58.200 0.130 0.000 0.914 190 S CB 1.778 65.144 63.200 0.276 0.000 1.096 190 S HN 0.786 nan 8.310 nan 0.000 0.471 191 R N 2.388 122.929 120.500 0.068 0.000 2.200 191 R HA -0.012 4.329 4.340 0.002 0.000 0.234 191 R C 0.417 176.743 176.300 0.044 0.000 1.127 191 R CA 1.168 57.298 56.100 0.050 0.000 0.989 191 R CB -0.329 29.993 30.300 0.037 0.000 0.869 191 R HN 0.626 nan 8.270 nan 0.000 0.459 192 N N -0.117 118.612 118.700 0.048 0.000 2.280 192 N HA 0.059 4.801 4.740 0.002 0.000 0.192 192 N C -0.044 175.478 175.510 0.021 0.000 1.109 192 N CA 0.224 53.288 53.050 0.023 0.000 0.855 192 N CB 0.733 39.220 38.487 -0.001 0.000 0.974 192 N HN 0.130 nan 8.380 nan 0.000 0.482 193 A N 0.703 123.562 122.820 0.065 0.000 2.257 193 A HA 0.466 4.787 4.320 0.002 0.000 0.289 193 A C 0.538 178.157 177.584 0.058 0.000 1.095 193 A CA -0.505 51.581 52.037 0.081 0.000 0.836 193 A CB 0.286 19.407 19.000 0.202 0.000 1.111 193 A HN 0.241 nan 8.150 nan 0.000 0.497 194 S N 0.838 116.570 115.700 0.052 0.000 2.558 194 S HA 0.269 4.740 4.470 0.002 0.000 0.291 194 S C -2.605 172.017 174.600 0.038 0.000 1.306 194 S CA -0.679 57.542 58.200 0.035 0.000 1.056 194 S CB -0.432 62.785 63.200 0.030 0.000 0.836 194 S HN 0.464 nan 8.310 nan 0.000 0.504 195 P HA 0.148 nan 4.420 nan 0.000 0.268 195 P C 0.881 178.190 177.300 0.015 0.000 1.205 195 P CA -0.413 62.700 63.100 0.022 0.000 0.771 195 P CB 0.359 32.067 31.700 0.013 0.000 0.858 196 I N 3.248 123.827 120.570 0.014 0.000 2.361 196 I HA -0.231 3.940 4.170 0.002 0.000 0.251 196 I C 1.796 177.898 176.117 -0.025 0.000 1.133 196 I CA 2.030 63.325 61.300 -0.007 0.000 1.413 196 I CB -0.763 37.231 38.000 -0.010 0.000 1.073 196 I HN 0.392 nan 8.210 nan 0.000 0.424 197 T N -2.562 111.983 114.554 -0.015 0.000 2.849 197 T HA -0.128 4.223 4.350 0.002 0.000 0.270 197 T C 1.893 176.581 174.700 -0.019 0.000 1.066 197 T CA 1.651 63.740 62.100 -0.019 0.000 1.130 197 T CB -0.681 68.181 68.868 -0.010 0.000 0.864 197 T HN 0.348 nan 8.240 nan 0.000 0.481 198 S N 1.464 117.156 115.700 -0.013 0.000 2.387 198 S HA 0.303 4.775 4.470 0.002 0.000 0.221 198 S C 1.659 176.249 174.600 -0.015 0.000 1.041 198 S CA 0.390 58.583 58.200 -0.011 0.000 0.959 198 S CB -0.180 63.018 63.200 -0.004 0.000 0.843 198 S HN 0.484 nan 8.310 nan 0.000 0.488 199 I N 2.251 122.812 120.570 -0.015 0.000 3.812 199 I HA 0.101 4.272 4.170 0.002 0.000 0.319 199 I C 1.469 177.561 176.117 -0.042 0.000 1.353 199 I CA -0.031 61.257 61.300 -0.019 0.000 1.170 199 I CB -0.157 37.841 38.000 -0.004 0.000 1.057 199 I HN 0.156 nan 8.210 nan 0.000 0.411 200 L N 1.287 122.478 121.223 -0.052 0.000 1.971 200 L HA -0.283 4.059 4.340 0.002 0.000 0.215 200 L C 2.014 178.832 176.870 -0.087 0.000 1.072 200 L CA 2.127 56.917 54.840 -0.082 0.000 0.758 200 L CB -0.584 41.432 42.059 -0.071 0.000 0.889 200 L HN 0.297 nan 8.230 nan 0.000 0.433 201 D N -1.156 119.207 120.400 -0.060 0.000 2.263 201 D HA -0.214 4.427 4.640 0.002 0.000 0.208 201 D C 1.927 178.196 176.300 -0.050 0.000 0.971 201 D CA 1.151 55.118 54.000 -0.054 0.000 0.867 201 D CB 0.281 41.059 40.800 -0.038 0.000 0.929 201 D HN 0.615 nan 8.370 nan 0.000 0.492 202 E N 0.533 120.707 120.200 -0.045 0.000 2.028 202 E HA -0.141 4.210 4.350 0.002 0.000 0.191 202 E C 2.180 178.752 176.600 -0.046 0.000 0.988 202 E CA 0.841 57.221 56.400 -0.034 0.000 0.799 202 E CB 0.125 29.812 29.700 -0.020 0.000 0.755 202 E HN -0.043 nan 8.360 nan 0.000 0.447 203 V N 1.694 121.565 119.914 -0.072 0.000 2.392 203 V HA -0.280 3.841 4.120 0.002 0.000 0.249 203 V C 2.559 178.574 176.094 -0.132 0.000 1.059 203 V CA 2.208 64.443 62.300 -0.109 0.000 1.051 203 V CB -0.628 31.072 31.823 -0.204 0.000 0.658 203 V HN 0.307 nan 8.190 nan 0.000 0.455 204 K N -0.238 120.083 120.400 -0.132 0.000 2.032 204 K HA -0.206 4.115 4.320 0.002 0.000 0.209 204 K C 2.199 178.760 176.600 -0.064 0.000 1.048 204 K CA 2.111 58.330 56.287 -0.113 0.000 0.927 204 K CB -0.276 32.169 32.500 -0.092 0.000 0.712 204 K HN 0.552 nan 8.250 nan 0.000 0.441 205 T N 0.391 114.917 114.554 -0.046 0.000 2.701 205 T HA -0.085 4.267 4.350 0.002 0.000 0.263 205 T C 1.855 176.546 174.700 -0.015 0.000 1.040 205 T CA 1.245 63.330 62.100 -0.025 0.000 1.147 205 T CB -0.225 68.631 68.868 -0.021 0.000 0.865 205 T HN 0.192 nan 8.240 nan 0.000 0.426 206 R N 0.954 121.446 120.500 -0.013 0.000 2.094 206 R HA -0.002 4.340 4.340 0.002 0.000 0.239 206 R C 2.545 178.853 176.300 0.013 0.000 1.137 206 R CA 1.487 57.588 56.100 0.001 0.000 0.943 206 R CB -0.585 29.717 30.300 0.004 0.000 0.850 206 R HN 0.280 nan 8.270 nan 0.000 0.433 207 M N 0.256 119.867 119.600 0.018 0.000 2.202 207 M HA -0.137 4.344 4.480 0.002 0.000 0.262 207 M C 1.606 177.925 176.300 0.032 0.000 1.063 207 M CA 1.451 56.779 55.300 0.048 0.000 1.097 207 M CB -0.686 31.948 32.600 0.057 0.000 1.382 207 M HN 0.007 nan 8.290 nan 0.000 0.413 208 R N 0.069 120.576 120.500 0.011 0.000 2.328 208 R HA 0.043 4.384 4.340 0.002 0.000 0.207 208 R C 2.202 178.511 176.300 0.014 0.000 1.056 208 R CA 0.810 56.916 56.100 0.011 0.000 1.016 208 R CB -1.499 28.801 30.300 0.000 0.000 0.872 208 R HN 0.499 nan 8.270 nan 0.000 0.471 209 G N 1.212 110.020 108.800 0.015 0.000 2.503 209 G HA2 -0.231 3.730 3.960 0.002 0.000 0.221 209 G HA3 -0.231 3.730 3.960 0.002 0.000 0.221 209 G C 0.976 175.887 174.900 0.018 0.000 1.131 209 G CA 1.617 46.725 45.100 0.014 0.000 0.756 209 G HN 0.441 nan 8.290 nan 0.000 0.572 210 A N -2.033 120.802 122.820 0.026 0.000 3.021 210 A HA -0.212 4.109 4.320 0.002 0.000 0.257 210 A C 1.834 179.436 177.584 0.031 0.000 1.277 210 A CA 1.852 53.907 52.037 0.030 0.000 1.012 210 A CB -1.418 17.597 19.000 0.025 0.000 1.147 210 A HN 0.418 nan 8.150 nan 0.000 0.861 211 R N 0.040 120.557 120.500 0.029 0.000 2.062 211 R HA 0.252 4.594 4.340 0.002 0.000 0.213 211 R C 0.878 177.200 176.300 0.037 0.000 1.214 211 R CA 1.245 57.363 56.100 0.029 0.000 0.951 211 R CB -0.241 30.073 30.300 0.024 0.000 0.804 211 R HN 0.840 nan 8.270 nan 0.000 0.473 212 E N -0.192 120.031 120.200 0.038 0.000 2.278 212 E HA 0.485 4.836 4.350 0.002 0.000 0.272 212 E C -1.886 174.741 176.600 0.043 0.000 0.890 212 E CA -0.380 56.048 56.400 0.048 0.000 0.770 212 E CB 1.971 31.701 29.700 0.051 0.000 1.212 212 E HN 0.380 nan 8.360 nan 0.000 0.415 213 A N 2.804 125.651 122.820 0.046 0.000 2.324 213 A HA 0.832 5.153 4.320 0.002 0.000 0.330 213 A C -0.772 176.828 177.584 0.027 0.000 1.165 213 A CA -0.253 51.799 52.037 0.025 0.000 0.813 213 A CB 1.528 20.546 19.000 0.031 0.000 1.197 213 A HN 0.594 nan 8.150 nan 0.000 0.484 214 A N 2.766 125.582 122.820 -0.006 0.000 2.287 214 A HA 0.641 4.962 4.320 0.002 0.000 0.317 214 A C -0.436 177.080 177.584 -0.114 0.000 1.220 214 A CA -0.431 51.633 52.037 0.044 0.000 0.835 214 A CB 0.197 19.214 19.000 0.030 0.000 1.180 214 A HN 0.640 nan 8.150 nan 0.000 0.500 215 I N 3.697 124.219 120.570 -0.081 0.000 2.336 215 I HA 0.313 4.484 4.170 0.002 0.000 0.292 215 I C -0.415 175.533 176.117 -0.281 0.000 0.991 215 I CA -0.182 60.919 61.300 -0.332 0.000 1.227 215 I CB 0.943 38.702 38.000 -0.401 0.000 1.366 215 I HN 0.498 nan 8.210 nan 0.000 0.466 216 L N 6.440 127.344 121.223 -0.531 0.000 2.296 216 L HA 0.545 4.886 4.340 0.002 0.000 0.286 216 L C -0.944 175.628 176.870 -0.497 0.000 1.023 216 L CA -0.489 54.135 54.840 -0.360 0.000 0.812 216 L CB 1.093 42.888 42.059 -0.440 0.000 1.223 216 L HN 0.307 nan 8.230 nan 0.000 0.421 217 F N 0.582 120.563 119.950 0.051 0.000 2.520 217 F HA 0.748 5.276 4.527 0.002 0.000 0.322 217 F C 0.776 176.647 175.800 0.118 0.000 1.103 217 F CA -0.585 57.440 58.000 0.041 0.000 0.926 217 F CB 2.051 41.062 39.000 0.018 0.000 1.154 217 F HN 0.451 nan 8.300 nan 0.000 0.453 218 G N 0.294 109.227 108.800 0.223 0.000 2.887 218 G HA2 0.602 4.564 3.960 0.002 0.000 0.277 218 G HA3 0.602 4.564 3.960 0.002 0.000 0.277 218 G C -0.298 174.611 174.900 0.015 0.000 1.346 218 G CA -0.765 44.436 45.100 0.167 0.000 1.058 218 G HN 0.893 nan 8.290 nan 0.000 0.535 219 G N -1.204 107.491 108.800 -0.175 0.000 2.580 219 G HA2 0.464 4.426 3.960 0.002 0.000 0.278 219 G HA3 0.464 4.426 3.960 0.002 0.000 0.278 219 G C -1.475 173.042 174.900 -0.639 0.000 1.212 219 G CA -0.776 43.941 45.100 -0.638 0.000 0.939 219 G HN 0.315 nan 8.290 nan 0.000 0.513 220 P HA -0.045 nan 4.420 nan 0.000 0.219 220 P C 0.845 178.013 177.300 -0.221 0.000 1.150 220 P CA 1.235 64.160 63.100 -0.291 0.000 0.814 220 P CB 0.030 31.649 31.700 -0.134 0.000 0.787 221 Y N 1.096 121.429 120.300 0.055 0.000 2.170 221 Y HA 0.120 4.672 4.550 0.002 0.000 0.280 221 Y C 0.925 176.858 175.900 0.055 0.000 1.097 221 Y CA -0.251 57.877 58.100 0.048 0.000 1.087 221 Y CB -1.804 36.680 38.460 0.041 0.000 1.016 221 Y HN -0.237 nan 8.280 nan 0.000 0.485 222 K N 1.973 122.602 120.400 0.382 0.000 2.258 222 K HA 0.527 4.849 4.320 0.002 0.000 0.284 222 K C 0.284 176.955 176.600 0.117 0.000 1.051 222 K CA -0.220 56.222 56.287 0.258 0.000 0.923 222 K CB 1.353 34.059 32.500 0.344 0.000 1.046 222 K HN 0.407 nan 8.250 nan 0.000 0.474 223 G N 3.096 111.959 108.800 0.105 0.000 2.621 223 G HA2 0.188 4.150 3.960 0.002 0.000 0.271 223 G HA3 0.188 4.150 3.960 0.002 0.000 0.271 223 G C 0.040 175.025 174.900 0.142 0.000 1.236 223 G CA -1.000 44.164 45.100 0.107 0.000 0.958 223 G HN 0.462 nan 8.290 nan 0.000 0.512 224 L N 0.209 121.539 121.223 0.179 0.000 2.479 224 L HA 0.195 4.536 4.340 0.002 0.000 0.270 224 L C -1.549 175.420 176.870 0.165 0.000 1.236 224 L CA -0.691 54.250 54.840 0.169 0.000 0.823 224 L CB -0.601 41.558 42.059 0.165 0.000 1.098 224 L HN 0.297 nan 8.230 nan 0.000 0.500 225 P HA 0.133 nan 4.420 nan 0.000 0.277 225 P C -0.402 176.964 177.300 0.110 0.000 1.271 225 P CA -0.615 62.532 63.100 0.078 0.000 0.795 225 P CB 0.432 32.148 31.700 0.027 0.000 1.101 226 E N 1.240 121.479 120.200 0.065 0.000 1.896 226 E HA 0.051 4.402 4.350 0.002 0.000 0.276 226 E C 0.362 177.011 176.600 0.082 0.000 1.171 226 E CA 0.263 56.701 56.400 0.063 0.000 1.118 226 E CB -1.001 28.709 29.700 0.017 0.000 1.077 226 E HN 0.354 nan 8.360 nan 0.000 0.452 227 I N -2.217 118.448 120.570 0.158 0.000 3.062 227 I HA 0.427 4.598 4.170 0.002 0.000 0.316 227 I C 0.118 176.314 176.117 0.132 0.000 1.041 227 I CA -1.132 60.215 61.300 0.080 0.000 1.069 227 I CB 1.409 39.382 38.000 -0.045 0.000 1.300 227 I HN -0.203 nan 8.210 nan 0.000 0.518 228 D N 2.461 122.872 120.400 0.018 0.000 2.396 228 D HA 0.630 5.271 4.640 0.002 0.000 0.225 228 D C -0.817 175.447 176.300 -0.059 0.000 1.121 228 D CA -0.026 53.989 54.000 0.024 0.000 0.853 228 D CB 1.045 41.839 40.800 -0.011 0.000 1.043 228 D HN 0.854 nan 8.370 nan 0.000 0.500 229 A N 3.491 126.297 122.820 -0.024 0.000 2.371 229 A HA 0.335 4.656 4.320 0.002 0.000 0.311 229 A C 0.719 178.244 177.584 -0.097 0.000 1.068 229 A CA -0.723 51.177 52.037 -0.228 0.000 0.744 229 A CB 1.233 19.806 19.000 -0.711 0.000 1.239 229 A HN 0.539 nan 8.150 nan 0.000 0.435 230 D N 0.801 121.134 120.400 -0.112 0.000 2.218 230 D HA -0.021 4.621 4.640 0.002 0.000 0.204 230 D C 0.291 176.585 176.300 -0.009 0.000 0.976 230 D CA 1.847 55.824 54.000 -0.039 0.000 0.853 230 D CB 0.146 40.919 40.800 -0.044 0.000 0.939 230 D HN 0.576 nan 8.370 nan 0.000 0.481 231 I N -1.494 119.027 120.570 -0.081 0.000 2.827 231 I HA 0.286 4.458 4.170 0.002 0.000 0.298 231 I C -1.535 174.515 176.117 -0.111 0.000 1.235 231 I CA -0.907 60.386 61.300 -0.012 0.000 1.021 231 I CB 2.391 40.386 38.000 -0.007 0.000 1.259 231 I HN -0.249 nan 8.210 nan 0.000 0.427 232 W N 5.175 126.455 121.300 -0.034 0.000 2.647 232 W HA 0.693 5.354 4.660 0.002 0.000 0.328 232 W C -0.908 175.594 176.519 -0.027 0.000 1.018 232 W CA -0.614 56.705 57.345 -0.043 0.000 1.245 232 W CB 2.000 31.432 29.460 -0.045 0.000 1.356 232 W HN 0.230 nan 8.180 nan 0.000 0.443 233 V N 0.734 120.737 119.914 0.148 0.000 3.078 233 V HA 0.607 4.729 4.120 0.002 0.000 0.311 233 V C -1.018 175.127 176.094 0.083 0.000 1.138 233 V CA -1.205 61.158 62.300 0.105 0.000 1.007 233 V CB 2.130 34.002 31.823 0.082 0.000 1.045 233 V HN 0.446 nan 8.190 nan 0.000 0.432 234 N N 1.498 120.241 118.700 0.071 0.000 2.501 234 N HA 0.327 5.069 4.740 0.002 0.000 0.245 234 N C 0.843 176.387 175.510 0.057 0.000 0.974 234 N CA 0.281 53.366 53.050 0.059 0.000 0.941 234 N CB 1.662 40.179 38.487 0.051 0.000 1.122 234 N HN 1.033 nan 8.380 nan 0.000 0.507 235 T N 0.824 115.418 114.554 0.067 0.000 3.148 235 T HA 0.103 4.454 4.350 0.002 0.000 0.253 235 T C 0.574 175.313 174.700 0.065 0.000 1.134 235 T CA 0.509 62.660 62.100 0.085 0.000 1.051 235 T CB -0.156 68.795 68.868 0.138 0.000 0.959 235 T HN 0.314 nan 8.240 nan 0.000 0.525 236 L N 2.586 123.843 121.223 0.056 0.000 2.892 236 L HA 0.414 4.755 4.340 0.002 0.000 0.251 236 L C -2.381 174.510 176.870 0.035 0.000 1.339 236 L CA -1.923 52.945 54.840 0.046 0.000 0.900 236 L CB 1.003 43.092 42.059 0.050 0.000 1.246 236 L HN 0.035 nan 8.230 nan 0.000 0.524 237 P HA 0.081 nan 4.420 nan 0.000 0.265 237 P C 0.879 178.191 177.300 0.020 0.000 1.193 237 P CA 0.774 63.888 63.100 0.023 0.000 0.765 237 P CB 1.015 32.726 31.700 0.018 0.000 0.823 238 G N 2.013 110.824 108.800 0.018 0.000 2.176 238 G HA2 -0.241 3.720 3.960 0.002 0.000 0.252 238 G HA3 -0.241 3.720 3.960 0.002 0.000 0.252 238 G C 0.241 175.151 174.900 0.018 0.000 1.024 238 G CA 0.337 45.447 45.100 0.016 0.000 0.755 238 G HN 0.891 nan 8.290 nan 0.000 0.507 239 Q N -1.345 118.467 119.800 0.021 0.000 2.386 239 Q HA 0.334 4.676 4.340 0.002 0.000 0.282 239 Q C 0.962 176.973 176.000 0.019 0.000 1.050 239 Q CA 0.410 56.226 55.803 0.022 0.000 0.918 239 Q CB 0.748 29.501 28.738 0.025 0.000 1.266 239 Q HN 0.342 nan 8.270 nan 0.000 0.423 240 C N 2.036 121.347 119.300 0.018 0.000 2.855 240 C HA 0.191 4.652 4.460 0.002 0.000 0.279 240 C C 0.565 175.565 174.990 0.017 0.000 1.270 240 C CA 0.322 59.350 59.018 0.016 0.000 1.702 240 C CB -1.006 26.743 27.740 0.015 0.000 1.949 240 C HN 0.877 nan 8.230 nan 0.000 0.618 241 T N -2.076 112.490 114.554 0.019 0.000 2.885 241 T HA 0.350 4.701 4.350 0.002 0.000 0.285 241 T C 0.825 175.539 174.700 0.022 0.000 1.019 241 T CA -0.302 61.810 62.100 0.020 0.000 1.010 241 T CB 1.516 70.396 68.868 0.021 0.000 1.022 241 T HN 0.533 nan 8.240 nan 0.000 0.466 242 E N 1.160 121.374 120.200 0.023 0.000 2.204 242 E HA -0.045 4.306 4.350 0.002 0.000 0.195 242 E C 0.720 177.338 176.600 0.029 0.000 0.990 242 E CA 0.743 57.158 56.400 0.026 0.000 0.821 242 E CB 0.052 29.769 29.700 0.028 0.000 0.750 242 E HN 0.559 nan 8.360 nan 0.000 0.477 243 T N -0.262 114.310 114.554 0.029 0.000 2.916 243 T HA 0.501 4.852 4.350 0.002 0.000 0.292 243 T C -1.586 173.127 174.700 0.022 0.000 1.055 243 T CA -0.768 61.349 62.100 0.028 0.000 1.009 243 T CB 2.015 70.906 68.868 0.039 0.000 1.118 243 T HN -0.024 nan 8.240 nan 0.000 0.497 244 V N 4.299 124.222 119.914 0.014 0.000 2.447 244 V HA 0.494 4.615 4.120 0.002 0.000 0.292 244 V C -0.131 175.963 176.094 0.001 0.000 1.021 244 V CA -0.932 61.377 62.300 0.015 0.000 0.850 244 V CB 1.521 33.358 31.823 0.024 0.000 1.005 244 V HN 0.778 nan 8.190 nan 0.000 0.426 245 R N 2.176 122.678 120.500 0.003 0.000 2.694 245 R HA 0.310 4.652 4.340 0.002 0.000 0.268 245 R C 1.568 177.851 176.300 -0.028 0.000 1.061 245 R CA 0.378 56.473 56.100 -0.008 0.000 1.133 245 R CB 0.312 30.616 30.300 0.007 0.000 1.020 245 R HN 0.760 nan 8.270 nan 0.000 0.475 246 T N 1.628 116.154 114.554 -0.046 0.000 2.684 246 T HA -0.160 4.191 4.350 0.002 0.000 0.267 246 T C 1.092 175.697 174.700 -0.159 0.000 1.036 246 T CA 1.902 63.951 62.100 -0.084 0.000 1.148 246 T CB -0.153 68.668 68.868 -0.077 0.000 0.863 246 T HN 0.574 nan 8.240 nan 0.000 0.436 247 E N 1.537 121.665 120.200 -0.121 0.000 2.097 247 E HA -0.151 4.201 4.350 0.002 0.000 0.196 247 E C 2.130 178.657 176.600 -0.121 0.000 1.000 247 E CA 1.239 57.555 56.400 -0.139 0.000 0.804 247 E CB -0.329 29.321 29.700 -0.084 0.000 0.740 247 E HN 0.595 nan 8.360 nan 0.000 0.454 248 E N 0.418 120.578 120.200 -0.068 0.000 2.031 248 E HA -0.133 4.219 4.350 0.002 0.000 0.193 248 E C 2.115 178.695 176.600 -0.032 0.000 0.994 248 E CA 1.066 57.447 56.400 -0.033 0.000 0.800 248 E CB -0.220 29.477 29.700 -0.004 0.000 0.752 248 E HN 0.320 nan 8.360 nan 0.000 0.447 249 A N 0.768 123.572 122.820 -0.027 0.000 2.019 249 A HA -0.133 4.188 4.320 0.002 0.000 0.219 249 A C 2.417 180.006 177.584 0.007 0.000 1.164 249 A CA 1.003 53.073 52.037 0.056 0.000 0.644 249 A CB -0.469 18.628 19.000 0.161 0.000 0.805 249 A HN 0.112 nan 8.150 nan 0.000 0.449 250 V N -0.466 119.244 119.914 -0.339 0.000 2.307 250 V HA -0.207 3.914 4.120 0.002 0.000 0.245 250 V C 2.453 178.424 176.094 -0.204 0.000 1.045 250 V CA 1.907 63.828 62.300 -0.632 0.000 1.024 250 V CB -0.718 30.653 31.823 -0.754 0.000 0.651 250 V HN 0.599 nan 8.190 nan 0.000 0.449 251 L N 0.889 122.044 121.223 -0.114 0.000 2.005 251 L HA -0.050 4.292 4.340 0.002 0.000 0.207 251 L C 2.479 179.340 176.870 -0.015 0.000 1.072 251 L CA 2.409 57.248 54.840 -0.003 0.000 0.744 251 L CB -1.037 41.047 42.059 0.041 0.000 0.895 251 L HN 0.217 nan 8.230 nan 0.000 0.433 252 A N -1.590 121.235 122.820 0.009 0.000 1.908 252 A HA -0.235 4.086 4.320 0.002 0.000 0.218 252 A C 2.277 179.874 177.584 0.021 0.000 1.181 252 A CA 2.501 54.553 52.037 0.025 0.000 0.627 252 A CB -1.257 17.771 19.000 0.046 0.000 0.818 252 A HN 0.538 nan 8.150 nan 0.000 0.445 253 T N -0.148 114.448 114.554 0.070 0.000 2.812 253 T HA -0.037 4.315 4.350 0.002 0.000 0.264 253 T C 1.727 176.426 174.700 -0.002 0.000 1.042 253 T CA 1.178 63.346 62.100 0.112 0.000 1.140 253 T CB -0.236 68.771 68.868 0.232 0.000 0.870 253 T HN 0.183 nan 8.240 nan 0.000 0.445 254 L N 1.376 122.496 121.223 -0.173 0.000 2.083 254 L HA 0.015 4.357 4.340 0.002 0.000 0.209 254 L C 2.690 179.033 176.870 -0.879 0.000 1.083 254 L CA 1.380 55.940 54.840 -0.466 0.000 0.752 254 L CB -1.283 40.463 42.059 -0.522 0.000 0.899 254 L HN 0.245 nan 8.230 nan 0.000 0.433 255 S N -1.433 113.773 115.700 -0.823 0.000 2.368 255 S HA -0.115 4.356 4.470 0.002 0.000 0.224 255 S C 2.091 176.582 174.600 -0.182 0.000 1.029 255 S CA 1.305 59.150 58.200 -0.591 0.000 0.988 255 S CB -0.147 62.972 63.200 -0.134 0.000 0.838 255 S HN 0.183 nan 8.310 nan 0.000 0.462 256 V N 1.005 120.882 119.914 -0.061 0.000 2.343 256 V HA -0.077 4.044 4.120 0.002 0.000 0.247 256 V C 2.126 178.213 176.094 -0.011 0.000 1.051 256 V CA 1.855 64.154 62.300 -0.000 0.000 1.036 256 V CB -0.806 31.047 31.823 0.049 0.000 0.654 256 V HN 0.505 nan 8.190 nan 0.000 0.451 257 F N 0.714 120.578 119.950 -0.144 0.000 2.186 257 F HA -0.117 4.411 4.527 0.002 0.000 0.299 257 F C 2.281 178.026 175.800 -0.090 0.000 1.090 257 F CA 1.768 59.703 58.000 -0.108 0.000 1.307 257 F CB -0.835 38.102 39.000 -0.105 0.000 1.019 257 F HN 0.239 nan 8.300 nan 0.000 0.489 258 N N 0.878 119.601 118.700 0.038 0.000 2.192 258 N HA -0.254 4.487 4.740 0.002 0.000 0.188 258 N C 1.744 177.289 175.510 0.059 0.000 1.013 258 N CA 1.923 55.011 53.050 0.064 0.000 0.863 258 N CB -0.269 38.285 38.487 0.111 0.000 0.990 258 N HN 0.443 nan 8.380 nan 0.000 0.430 259 M N -1.501 118.109 119.600 0.017 0.000 2.388 259 M HA 0.132 4.613 4.480 0.002 0.000 0.265 259 M C 1.290 177.571 176.300 -0.032 0.000 1.088 259 M CA 1.020 56.323 55.300 0.005 0.000 1.134 259 M CB -0.047 32.552 32.600 -0.001 0.000 1.384 259 M HN 0.009 nan 8.290 nan 0.000 0.447 260 L N 0.209 121.382 121.223 -0.083 0.000 2.156 260 L HA 0.019 4.361 4.340 0.002 0.000 0.208 260 L C 1.108 177.940 176.870 -0.064 0.000 1.095 260 L CA 0.747 55.514 54.840 -0.122 0.000 0.770 260 L CB -0.903 40.995 42.059 -0.269 0.000 0.914 260 L HN 0.283 nan 8.230 nan 0.000 0.439 261 T N 0.935 115.477 114.554 -0.020 0.000 3.418 261 T HA 0.112 4.463 4.350 0.002 0.000 0.239 261 T C 0.345 175.058 174.700 0.021 0.000 0.905 261 T CA 0.004 62.114 62.100 0.015 0.000 0.929 261 T CB -0.439 68.464 68.868 0.059 0.000 1.121 261 T HN 0.297 nan 8.240 nan 0.000 0.608 262 Q N 0.000 119.804 119.800 0.007 0.000 2.315 262 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 262 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 262 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481