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 2xro_1_B DATA FIRST_RESID 14 DATA SEQUENCE IQVIARAASI MRALGSHPHG LSLAAIAQLV GLPRSTVQRI INALEEEFLV DATA SEQUENCE EALGPAGGFR LGPALGQLIN QAQTDILSLV KPYLRSLAEE LDESVSLASL DATA SEQUENCE AGDKIYVLDR IVSERELRVV FPIGINVPAA ATAAGKVLLA ALPDETLQAA DATA SEQUENCE LGEQLPVLTS NTLGRKALVK QLSEVRQSGV ASDLDEHIDG VSSFATLLDT DATA SEQUENCE YLGYYSLAIV MPSSRASKQS DLIKKALLQS KLNIERAIGR 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.113 176.117 -0.007 0.000 1.063 14 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 14 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 15 Q N -1.029 118.766 119.800 -0.008 0.000 1.921 15 Q HA 0.437 4.771 4.340 -0.010 0.000 0.192 15 Q C 1.130 177.123 176.000 -0.011 0.000 0.755 15 Q CA 1.169 56.967 55.803 -0.009 0.000 0.904 15 Q CB 1.545 30.279 28.738 -0.007 0.000 1.222 15 Q HN 0.785 nan 8.270 nan 0.000 0.417 16 V N -0.418 119.488 119.914 -0.013 0.000 3.590 16 V HA 0.160 4.274 4.120 -0.010 0.000 0.265 16 V C 1.336 177.419 176.094 -0.018 0.000 1.239 16 V CA 0.722 63.011 62.300 -0.017 0.000 1.117 16 V CB 0.117 31.928 31.823 -0.019 0.000 0.818 16 V HN 0.395 nan 8.190 nan 0.000 0.451 17 I N 0.598 121.159 120.570 -0.015 0.000 2.233 17 I HA -0.075 4.089 4.170 -0.010 0.000 0.243 17 I C 2.760 178.869 176.117 -0.014 0.000 1.093 17 I CA 1.348 62.639 61.300 -0.015 0.000 1.380 17 I CB -0.519 37.474 38.000 -0.011 0.000 1.067 17 I HN 0.378 nan 8.210 nan 0.000 0.413 18 A N 1.266 124.079 122.820 -0.011 0.000 1.971 18 A HA -0.275 4.039 4.320 -0.010 0.000 0.222 18 A C 2.342 179.918 177.584 -0.013 0.000 1.182 18 A CA 1.835 53.865 52.037 -0.010 0.000 0.649 18 A CB -0.655 18.340 19.000 -0.008 0.000 0.818 18 A HN 0.375 nan 8.150 nan 0.000 0.458 19 R N -0.781 119.709 120.500 -0.016 0.000 2.061 19 R HA -0.020 4.314 4.340 -0.010 0.000 0.230 19 R C 2.564 178.849 176.300 -0.025 0.000 1.140 19 R CA 1.298 57.386 56.100 -0.020 0.000 0.940 19 R CB -0.993 29.293 30.300 -0.023 0.000 0.839 19 R HN 0.485 nan 8.270 nan 0.000 0.429 20 A N 1.883 124.686 122.820 -0.029 0.000 1.948 20 A HA -0.178 4.136 4.320 -0.010 0.000 0.220 20 A C 2.482 180.049 177.584 -0.027 0.000 1.177 20 A CA 2.027 54.044 52.037 -0.034 0.000 0.636 20 A CB -0.664 18.315 19.000 -0.034 0.000 0.815 20 A HN 0.448 nan 8.150 nan 0.000 0.449 21 A N -0.740 122.067 122.820 -0.021 0.000 1.845 21 A HA -0.090 4.224 4.320 -0.010 0.000 0.215 21 A C 2.424 179.998 177.584 -0.015 0.000 1.195 21 A CA 2.080 54.107 52.037 -0.018 0.000 0.616 21 A CB -1.175 17.816 19.000 -0.015 0.000 0.832 21 A HN 0.467 nan 8.150 nan 0.000 0.443 22 S N -0.099 115.594 115.700 -0.013 0.000 2.400 22 S HA -0.222 4.242 4.470 -0.010 0.000 0.234 22 S C 1.761 176.358 174.600 -0.005 0.000 1.049 22 S CA 1.821 60.017 58.200 -0.007 0.000 1.039 22 S CB -0.672 62.524 63.200 -0.007 0.000 0.856 22 S HN 0.529 nan 8.310 nan 0.000 0.465 23 I N 0.901 121.462 120.570 -0.015 0.000 2.202 23 I HA -0.197 3.967 4.170 -0.010 0.000 0.242 23 I C 2.441 178.554 176.117 -0.007 0.000 1.091 23 I CA 0.888 62.178 61.300 -0.018 0.000 1.368 23 I CB -0.459 37.516 38.000 -0.042 0.000 1.058 23 I HN 0.271 nan 8.210 nan 0.000 0.410 24 M N 0.756 120.349 119.600 -0.012 0.000 2.110 24 M HA -0.268 4.206 4.480 -0.010 0.000 0.257 24 M C 2.489 178.789 176.300 0.000 0.000 1.071 24 M CA 2.045 57.340 55.300 -0.008 0.000 1.096 24 M CB -1.420 31.170 32.600 -0.016 0.000 1.300 24 M HN 0.238 nan 8.290 nan 0.000 0.411 25 R N -0.051 120.447 120.500 -0.003 0.000 2.113 25 R HA -0.160 4.174 4.340 -0.010 0.000 0.244 25 R C 2.344 178.664 176.300 0.034 0.000 1.142 25 R CA 1.791 57.891 56.100 0.001 0.000 0.953 25 R CB -0.897 29.402 30.300 -0.001 0.000 0.860 25 R HN 0.490 nan 8.270 nan 0.000 0.438 26 A N 1.589 124.441 122.820 0.053 0.000 1.892 26 A HA -0.169 4.145 4.320 -0.010 0.000 0.218 26 A C 2.239 179.919 177.584 0.160 0.000 1.188 26 A CA 1.460 53.566 52.037 0.115 0.000 0.631 26 A CB -0.699 18.338 19.000 0.061 0.000 0.822 26 A HN 0.221 nan 8.150 nan 0.000 0.447 27 L N -0.936 120.340 121.223 0.088 0.000 2.275 27 L HA -0.093 4.241 4.340 -0.010 0.000 0.215 27 L C 2.556 179.462 176.870 0.060 0.000 1.119 27 L CA 0.855 55.748 54.840 0.088 0.000 0.790 27 L CB -0.631 41.466 42.059 0.063 0.000 0.919 27 L HN 0.526 nan 8.230 nan 0.000 0.443 28 G N -1.562 107.255 108.800 0.029 0.000 2.623 28 G HA2 -0.095 3.859 3.960 -0.010 0.000 0.214 28 G HA3 -0.095 3.859 3.960 -0.010 0.000 0.214 28 G C 1.598 176.471 174.900 -0.046 0.000 1.138 28 G CA 0.294 45.383 45.100 -0.017 0.000 0.794 28 G HN 0.274 nan 8.290 nan 0.000 0.535 29 S N -0.133 115.554 115.700 -0.021 0.000 2.503 29 S HA 0.108 4.572 4.470 -0.010 0.000 0.217 29 S C 0.606 174.926 174.600 -0.468 0.000 0.999 29 S CA -0.021 58.067 58.200 -0.186 0.000 0.914 29 S CB 0.003 63.136 63.200 -0.111 0.000 0.782 29 S HN 0.555 nan 8.310 nan 0.000 0.520 30 H N -0.144 118.921 119.070 -0.009 0.000 2.616 30 H HA 0.217 4.768 4.556 -0.008 0.000 0.229 30 H C -2.408 172.906 175.328 -0.024 0.000 1.418 30 H CA -1.341 54.711 56.048 0.007 0.000 1.248 30 H CB 0.558 30.346 29.762 0.042 0.000 1.822 30 H HN 0.159 nan 8.280 nan 0.000 0.522 31 P HA -0.191 nan 4.420 nan 0.000 0.220 31 P C 1.415 178.650 177.300 -0.107 0.000 1.144 31 P CA 1.294 64.323 63.100 -0.118 0.000 0.800 31 P CB 0.124 31.685 31.700 -0.231 0.000 0.772 32 H N -1.242 117.865 119.070 0.061 0.000 2.491 32 H HA 0.212 4.762 4.556 -0.010 0.000 0.290 32 H C 1.292 176.646 175.328 0.044 0.000 1.050 32 H CA 1.558 57.634 56.048 0.046 0.000 1.309 32 H CB -0.199 29.590 29.762 0.045 0.000 1.392 32 H HN 0.144 nan 8.280 nan 0.000 0.554 33 G N -0.318 108.577 108.800 0.158 0.000 2.351 33 G HA2 0.153 4.107 3.960 -0.010 0.000 0.472 33 G HA3 0.153 4.107 3.960 -0.010 0.000 0.472 33 G C -1.562 173.398 174.900 0.099 0.000 1.570 33 G CA -0.879 44.283 45.100 0.105 0.000 0.921 33 G HN 0.113 nan 8.290 nan 0.000 0.674 34 L N 1.269 122.550 121.223 0.097 0.000 2.408 34 L HA 0.718 5.052 4.340 -0.010 0.000 0.268 34 L C 0.626 177.573 176.870 0.129 0.000 0.986 34 L CA -1.019 53.868 54.840 0.078 0.000 0.820 34 L CB 2.224 44.312 42.059 0.049 0.000 1.303 34 L HN 0.723 nan 8.230 nan 0.000 0.411 35 S N 1.239 116.990 115.700 0.085 0.000 2.610 35 S HA 0.293 4.757 4.470 -0.010 0.000 0.273 35 S C 1.055 175.733 174.600 0.130 0.000 1.274 35 S CA -0.739 57.538 58.200 0.127 0.000 1.023 35 S CB 1.009 64.244 63.200 0.058 0.000 0.962 35 S HN 0.494 nan 8.310 nan 0.000 0.523 36 L N 3.297 124.623 121.223 0.172 0.000 2.261 36 L HA 0.151 4.485 4.340 -0.010 0.000 0.216 36 L C 2.360 179.246 176.870 0.028 0.000 1.114 36 L CA 1.881 56.765 54.840 0.074 0.000 0.777 36 L CB -1.856 40.235 42.059 0.053 0.000 0.910 36 L HN 0.666 nan 8.230 nan 0.000 0.440 37 A N 0.853 123.692 122.820 0.031 0.000 1.835 37 A HA -0.003 4.311 4.320 -0.010 0.000 0.215 37 A C 2.613 180.192 177.584 -0.009 0.000 1.199 37 A CA 2.155 54.197 52.037 0.008 0.000 0.615 37 A CB -1.301 17.704 19.000 0.009 0.000 0.838 37 A HN 0.504 nan 8.150 nan 0.000 0.444 38 A N -0.062 122.749 122.820 -0.016 0.000 1.948 38 A HA -0.175 4.139 4.320 -0.010 0.000 0.220 38 A C 2.113 179.658 177.584 -0.063 0.000 1.177 38 A CA 1.796 53.802 52.037 -0.053 0.000 0.636 38 A CB -0.800 18.152 19.000 -0.079 0.000 0.815 38 A HN 0.564 nan 8.150 nan 0.000 0.449 39 I N -0.371 120.176 120.570 -0.038 0.000 2.179 39 I HA -0.261 3.903 4.170 -0.010 0.000 0.242 39 I C 2.928 179.026 176.117 -0.031 0.000 1.088 39 I CA 1.074 62.352 61.300 -0.036 0.000 1.357 39 I CB -0.537 37.447 38.000 -0.026 0.000 1.051 39 I HN 0.334 nan 8.210 nan 0.000 0.409 40 A N 0.215 123.020 122.820 -0.024 0.000 2.024 40 A HA -0.221 4.093 4.320 -0.010 0.000 0.220 40 A C 2.302 179.875 177.584 -0.019 0.000 1.164 40 A CA 1.502 53.526 52.037 -0.020 0.000 0.643 40 A CB -0.363 18.628 19.000 -0.015 0.000 0.806 40 A HN 0.432 nan 8.150 nan 0.000 0.451 41 Q N -0.572 119.214 119.800 -0.023 0.000 2.089 41 Q HA 0.089 4.423 4.340 -0.010 0.000 0.195 41 Q C 2.148 178.137 176.000 -0.018 0.000 0.963 41 Q CA 0.850 56.641 55.803 -0.020 0.000 0.834 41 Q CB -0.494 28.230 28.738 -0.024 0.000 0.906 41 Q HN 0.685 nan 8.270 nan 0.000 0.452 42 L N 0.691 121.897 121.223 -0.029 0.000 2.349 42 L HA -0.079 4.255 4.340 -0.010 0.000 0.220 42 L C 0.194 177.065 176.870 0.000 0.000 1.130 42 L CA 0.442 55.275 54.840 -0.011 0.000 0.791 42 L CB 0.222 42.268 42.059 -0.021 0.000 0.918 42 L HN -0.076 nan 8.230 nan 0.000 0.444 43 V N -2.171 117.738 119.914 -0.008 0.000 2.760 43 V HA 0.353 4.467 4.120 -0.010 0.000 0.309 43 V C 0.649 176.738 176.094 -0.009 0.000 1.077 43 V CA -0.740 61.556 62.300 -0.006 0.000 0.910 43 V CB 1.347 33.165 31.823 -0.009 0.000 1.008 43 V HN 0.012 nan 8.190 nan 0.000 0.424 44 G N 3.375 112.171 108.800 -0.006 0.000 3.325 44 G HA2 0.357 4.311 3.960 -0.010 0.000 0.242 44 G HA3 0.357 4.311 3.960 -0.010 0.000 0.242 44 G C -0.363 174.531 174.900 -0.010 0.000 1.120 44 G CA 0.286 45.382 45.100 -0.007 0.000 1.778 44 G HN 0.376 nan 8.290 nan 0.000 0.610 45 L N 0.626 121.841 121.223 -0.013 0.000 2.325 45 L HA 0.431 4.765 4.340 -0.010 0.000 0.281 45 L C -2.076 174.783 176.870 -0.018 0.000 1.004 45 L CA -2.076 52.754 54.840 -0.017 0.000 0.823 45 L CB 2.055 44.101 42.059 -0.022 0.000 1.236 45 L HN -0.085 nan 8.230 nan 0.000 0.415 46 P HA 0.015 nan 4.420 nan 0.000 0.266 46 P C 0.731 178.019 177.300 -0.019 0.000 1.180 46 P CA 0.000 63.091 63.100 -0.015 0.000 0.765 46 P CB 0.666 32.357 31.700 -0.014 0.000 0.806 47 R N 2.075 122.566 120.500 -0.015 0.000 2.094 47 R HA -0.203 4.131 4.340 -0.010 0.000 0.239 47 R C 2.270 178.557 176.300 -0.022 0.000 1.137 47 R CA 2.459 58.550 56.100 -0.016 0.000 0.943 47 R CB -0.966 29.329 30.300 -0.007 0.000 0.850 47 R HN 0.478 nan 8.270 nan 0.000 0.433 48 S N -0.983 114.705 115.700 -0.019 0.000 2.359 48 S HA -0.163 4.301 4.470 -0.010 0.000 0.224 48 S C 1.734 176.314 174.600 -0.033 0.000 1.035 48 S CA 1.988 60.174 58.200 -0.023 0.000 1.018 48 S CB -0.443 62.747 63.200 -0.017 0.000 0.876 48 S HN 0.579 nan 8.310 nan 0.000 0.448 49 T N 1.976 116.511 114.554 -0.033 0.000 2.635 49 T HA -0.116 4.228 4.350 -0.010 0.000 0.267 49 T C 1.864 176.531 174.700 -0.056 0.000 1.040 49 T CA 1.739 63.815 62.100 -0.039 0.000 1.156 49 T CB -0.828 68.020 68.868 -0.032 0.000 0.863 49 T HN 0.293 nan 8.240 nan 0.000 0.430 50 V N 2.026 121.905 119.914 -0.059 0.000 2.278 50 V HA -0.306 3.808 4.120 -0.010 0.000 0.251 50 V C 2.648 178.668 176.094 -0.123 0.000 1.062 50 V CA 2.365 64.613 62.300 -0.087 0.000 1.038 50 V CB -0.996 30.783 31.823 -0.074 0.000 0.646 50 V HN 0.486 nan 8.190 nan 0.000 0.447 51 Q N 0.881 120.624 119.800 -0.095 0.000 1.978 51 Q HA -0.289 4.046 4.340 -0.010 0.000 0.211 51 Q C 2.266 178.197 176.000 -0.114 0.000 1.013 51 Q CA 2.550 58.294 55.803 -0.099 0.000 0.869 51 Q CB -0.458 28.251 28.738 -0.048 0.000 0.953 51 Q HN 0.564 nan 8.270 nan 0.000 0.415 52 R N -0.223 120.229 120.500 -0.079 0.000 2.080 52 R HA -0.114 4.220 4.340 -0.010 0.000 0.236 52 R C 2.568 178.814 176.300 -0.090 0.000 1.137 52 R CA 1.871 57.929 56.100 -0.071 0.000 0.943 52 R CB -0.659 29.611 30.300 -0.050 0.000 0.846 52 R HN 0.427 nan 8.270 nan 0.000 0.431 53 I N 0.784 121.298 120.570 -0.093 0.000 2.127 53 I HA -0.324 3.841 4.170 -0.010 0.000 0.241 53 I C 2.336 178.372 176.117 -0.134 0.000 1.075 53 I CA 1.162 62.405 61.300 -0.095 0.000 1.334 53 I CB -0.448 37.502 38.000 -0.084 0.000 1.040 53 I HN 0.137 nan 8.210 nan 0.000 0.405 54 I N 1.101 121.550 120.570 -0.202 0.000 2.145 54 I HA -0.355 3.809 4.170 -0.010 0.000 0.244 54 I C 2.205 178.167 176.117 -0.258 0.000 1.075 54 I CA 2.004 63.114 61.300 -0.317 0.000 1.332 54 I CB -1.707 35.931 38.000 -0.604 0.000 1.033 54 I HN 0.357 nan 8.210 nan 0.000 0.410 55 N N 0.653 119.232 118.700 -0.202 0.000 2.036 55 N HA -0.197 4.537 4.740 -0.010 0.000 0.195 55 N C 1.952 177.401 175.510 -0.102 0.000 1.037 55 N CA 2.167 55.143 53.050 -0.124 0.000 0.855 55 N CB -0.256 38.181 38.487 -0.083 0.000 1.033 55 N HN 0.433 nan 8.380 nan 0.000 0.423 56 A N 0.792 123.558 122.820 -0.089 0.000 1.873 56 A HA -0.171 4.143 4.320 -0.010 0.000 0.218 56 A C 2.192 179.733 177.584 -0.072 0.000 1.193 56 A CA 1.365 53.361 52.037 -0.069 0.000 0.629 56 A CB -1.046 17.922 19.000 -0.054 0.000 0.826 56 A HN 0.258 nan 8.150 nan 0.000 0.447 57 L N -0.844 120.332 121.223 -0.079 0.000 2.013 57 L HA -0.272 4.062 4.340 -0.010 0.000 0.212 57 L C 2.709 179.537 176.870 -0.071 0.000 1.073 57 L CA 2.098 56.900 54.840 -0.063 0.000 0.753 57 L CB -0.652 41.365 42.059 -0.070 0.000 0.890 57 L HN 0.649 nan 8.230 nan 0.000 0.432 58 E N 0.313 120.455 120.200 -0.096 0.000 2.097 58 E HA -0.313 4.031 4.350 -0.010 0.000 0.196 58 E C 2.059 178.514 176.600 -0.241 0.000 1.000 58 E CA 1.639 57.969 56.400 -0.116 0.000 0.804 58 E CB 0.044 29.707 29.700 -0.061 0.000 0.740 58 E HN 0.340 nan 8.360 nan 0.000 0.454 59 E N 0.631 120.718 120.200 -0.187 0.000 2.118 59 E HA -0.193 4.151 4.350 -0.010 0.000 0.195 59 E C 1.310 177.787 176.600 -0.206 0.000 0.992 59 E CA 1.355 57.627 56.400 -0.213 0.000 0.804 59 E CB 0.024 29.660 29.700 -0.107 0.000 0.741 59 E HN 0.183 nan 8.360 nan 0.000 0.458 60 E N -1.549 118.602 120.200 -0.083 0.000 2.437 60 E HA 0.115 4.459 4.350 -0.010 0.000 0.189 60 E C -0.473 176.258 176.600 0.218 0.000 1.054 60 E CA -0.091 56.351 56.400 0.071 0.000 0.874 60 E CB -0.178 29.557 29.700 0.059 0.000 1.011 60 E HN 0.236 nan 8.360 nan 0.000 0.474 61 F N -2.435 117.521 119.950 0.011 0.000 2.953 61 F HA -0.254 4.268 4.527 -0.009 0.000 0.292 61 F C 0.678 176.486 175.800 0.014 0.000 0.747 61 F CA 0.082 58.092 58.000 0.016 0.000 1.222 61 F CB -1.410 37.598 39.000 0.013 0.000 1.457 61 F HN 0.132 nan 8.300 nan 0.000 0.383 62 L N -0.984 120.310 121.223 0.118 0.000 2.554 62 L HA 0.213 4.547 4.340 -0.010 0.000 0.226 62 L C 0.630 177.534 176.870 0.058 0.000 1.137 62 L CA 0.692 55.578 54.840 0.077 0.000 0.863 62 L CB 0.118 42.201 42.059 0.040 0.000 0.985 62 L HN 0.025 nan 8.230 nan 0.000 0.451 63 V N -1.641 118.307 119.914 0.056 0.000 3.012 63 V HA 0.333 4.447 4.120 -0.010 0.000 0.307 63 V C -0.600 175.552 176.094 0.097 0.000 1.166 63 V CA -1.147 61.196 62.300 0.071 0.000 0.974 63 V CB 2.793 34.642 31.823 0.043 0.000 1.040 63 V HN -0.035 nan 8.190 nan 0.000 0.428 64 E N 1.437 121.716 120.200 0.132 0.000 2.207 64 E HA 0.754 5.098 4.350 -0.010 0.000 0.270 64 E C -0.498 176.189 176.600 0.146 0.000 0.927 64 E CA -0.728 55.743 56.400 0.118 0.000 0.799 64 E CB 2.271 32.023 29.700 0.087 0.000 1.172 64 E HN 0.882 nan 8.360 nan 0.000 0.404 65 A N 2.170 125.028 122.820 0.064 0.000 2.331 65 A HA 0.194 4.508 4.320 -0.010 0.000 0.283 65 A C 0.073 177.563 177.584 -0.156 0.000 1.142 65 A CA -0.310 51.649 52.037 -0.131 0.000 0.812 65 A CB 0.290 19.225 19.000 -0.108 0.000 1.074 65 A HN 0.510 nan 8.150 nan 0.000 0.497 66 L N 2.497 123.560 121.223 -0.266 0.000 2.715 66 L HA 0.429 4.763 4.340 -0.010 0.000 0.238 66 L C 0.979 177.769 176.870 -0.133 0.000 1.212 66 L CA 1.397 56.145 54.840 -0.153 0.000 1.017 66 L CB -1.293 40.681 42.059 -0.141 0.000 1.269 66 L HN 1.412 nan 8.230 nan 0.000 0.452 67 G N -1.004 107.715 108.800 -0.136 0.000 2.710 67 G HA2 -0.204 3.750 3.960 -0.010 0.000 0.668 67 G HA3 -0.204 3.750 3.960 -0.010 0.000 0.668 67 G C -1.711 173.117 174.900 -0.119 0.000 1.320 67 G CA -0.450 44.590 45.100 -0.099 0.000 0.860 67 G HN 0.112 nan 8.290 nan 0.000 0.538 68 P HA 0.112 nan 4.420 nan 0.000 0.218 68 P C 1.365 178.617 177.300 -0.079 0.000 1.146 68 P CA 2.022 65.080 63.100 -0.070 0.000 0.820 68 P CB -0.086 31.588 31.700 -0.043 0.000 0.778 69 A N 0.111 122.882 122.820 -0.081 0.000 2.406 69 A HA 0.461 4.775 4.320 -0.010 0.000 0.243 69 A C 1.002 178.516 177.584 -0.118 0.000 1.082 69 A CA 0.120 52.111 52.037 -0.077 0.000 0.786 69 A CB -0.410 18.554 19.000 -0.059 0.000 1.029 69 A HN 0.180 nan 8.150 nan 0.000 0.495 70 G N -0.168 108.577 108.800 -0.090 0.000 2.298 70 G HA2 0.556 4.510 3.960 -0.010 0.000 0.263 70 G HA3 0.556 4.510 3.960 -0.010 0.000 0.263 70 G C 0.317 175.136 174.900 -0.135 0.000 1.229 70 G CA 0.582 45.620 45.100 -0.103 0.000 0.976 70 G HN 1.711 nan 8.290 nan 0.000 0.459 71 G N 0.448 109.078 108.800 -0.283 0.000 2.384 71 G HA2 0.494 4.448 3.960 -0.010 0.000 0.300 71 G HA3 0.494 4.448 3.960 -0.010 0.000 0.300 71 G C -1.505 173.049 174.900 -0.576 0.000 1.582 71 G CA -0.930 44.020 45.100 -0.249 0.000 0.875 71 G HN 0.519 nan 8.290 nan 0.000 0.628 72 F N 1.540 121.494 119.950 0.007 0.000 2.915 72 F HA 0.471 4.996 4.527 -0.003 0.000 0.350 72 F C 0.677 176.483 175.800 0.011 0.000 1.248 72 F CA -0.951 57.051 58.000 0.004 0.000 1.084 72 F CB 1.867 40.863 39.000 -0.006 0.000 1.391 72 F HN 0.708 nan 8.300 nan 0.000 0.548 73 R N 2.216 122.806 120.500 0.149 0.000 2.541 73 R HA 0.735 5.069 4.340 -0.010 0.000 0.254 73 R C -0.537 175.823 176.300 0.100 0.000 1.130 73 R CA -0.896 55.266 56.100 0.102 0.000 1.152 73 R CB 0.888 31.226 30.300 0.062 0.000 1.222 73 R HN 0.518 nan 8.270 nan 0.000 0.579 74 L N 0.341 121.603 121.223 0.065 0.000 2.467 74 L HA 0.233 4.567 4.340 -0.010 0.000 0.270 74 L C 1.015 177.924 176.870 0.064 0.000 1.205 74 L CA 0.006 54.878 54.840 0.053 0.000 0.828 74 L CB 0.440 42.515 42.059 0.027 0.000 1.101 74 L HN 0.844 nan 8.230 nan 0.000 0.479 75 G N 0.828 109.670 108.800 0.070 0.000 2.488 75 G HA2 0.423 4.377 3.960 -0.010 0.000 0.318 75 G HA3 0.423 4.377 3.960 -0.010 0.000 0.318 75 G C -2.100 172.853 174.900 0.089 0.000 1.188 75 G CA -1.051 44.109 45.100 0.100 0.000 0.944 75 G HN 0.437 nan 8.290 nan 0.000 0.495 76 P HA -0.042 nan 4.420 nan 0.000 0.220 76 P C 2.066 179.392 177.300 0.045 0.000 1.148 76 P CA 1.502 64.640 63.100 0.063 0.000 0.803 76 P CB 0.189 31.923 31.700 0.056 0.000 0.782 77 A N 0.003 122.872 122.820 0.082 0.000 1.927 77 A HA -0.239 4.075 4.320 -0.010 0.000 0.220 77 A C 2.168 179.770 177.584 0.031 0.000 1.185 77 A CA 1.698 53.771 52.037 0.059 0.000 0.639 77 A CB -1.730 17.337 19.000 0.111 0.000 0.820 77 A HN 0.134 nan 8.150 nan 0.000 0.451 78 L N -0.961 120.281 121.223 0.032 0.000 1.971 78 L HA -0.231 4.103 4.340 -0.010 0.000 0.215 78 L C 2.899 179.774 176.870 0.007 0.000 1.072 78 L CA 1.582 56.430 54.840 0.013 0.000 0.758 78 L CB -1.171 40.892 42.059 0.007 0.000 0.889 78 L HN 0.502 nan 8.230 nan 0.000 0.433 79 G N -1.265 107.541 108.800 0.009 0.000 2.442 79 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.219 79 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.219 79 G C 1.446 176.345 174.900 -0.001 0.000 1.141 79 G CA 0.203 45.306 45.100 0.005 0.000 0.763 79 G HN 0.338 nan 8.290 nan 0.000 0.554 80 Q N -0.274 119.522 119.800 -0.007 0.000 2.368 80 Q HA 0.052 4.386 4.340 -0.010 0.000 0.210 80 Q C 2.306 178.300 176.000 -0.011 0.000 0.982 80 Q CA 0.677 56.469 55.803 -0.019 0.000 0.884 80 Q CB -0.042 28.673 28.738 -0.038 0.000 0.933 80 Q HN 0.515 nan 8.270 nan 0.000 0.460 81 L N -0.786 120.436 121.223 -0.002 0.000 2.638 81 L HA 0.076 4.410 4.340 -0.010 0.000 0.232 81 L C 1.665 178.537 176.870 0.004 0.000 1.099 81 L CA -0.228 54.613 54.840 0.001 0.000 0.883 81 L CB 0.108 42.169 42.059 0.004 0.000 1.136 81 L HN 0.092 nan 8.230 nan 0.000 0.492 82 I N 1.385 121.959 120.570 0.006 0.000 2.800 82 I HA -0.236 3.929 4.170 -0.010 0.000 0.266 82 I C 1.789 177.914 176.117 0.014 0.000 1.249 82 I CA 1.399 62.706 61.300 0.013 0.000 1.458 82 I CB -2.196 35.816 38.000 0.019 0.000 1.093 82 I HN 0.566 nan 8.210 nan 0.000 0.466 83 N N 1.050 119.755 118.700 0.009 0.000 1.175 83 N HA -0.360 4.374 4.740 -0.010 0.000 0.114 83 N C 0.653 176.169 175.510 0.010 0.000 0.804 83 N CA 1.412 54.467 53.050 0.009 0.000 0.858 83 N CB -1.187 37.305 38.487 0.008 0.000 1.032 83 N HN 0.489 nan 8.380 nan 0.000 0.617 84 Q N 1.394 121.201 119.800 0.011 0.000 2.835 84 Q HA 0.505 4.839 4.340 -0.010 0.000 0.235 84 Q C 0.397 176.406 176.000 0.014 0.000 1.313 84 Q CA 0.712 56.522 55.803 0.011 0.000 1.053 84 Q CB -0.807 27.937 28.738 0.009 0.000 1.443 84 Q HN 2.367 nan 8.270 nan 0.000 0.576 85 A N 2.921 125.751 122.820 0.017 0.000 2.060 85 A HA -0.168 4.146 4.320 -0.010 0.000 0.267 85 A C 0.707 178.306 177.584 0.025 0.000 1.378 85 A CA 0.533 52.583 52.037 0.020 0.000 0.733 85 A CB -0.797 18.211 19.000 0.014 0.000 1.188 85 A HN 0.808 nan 8.150 nan 0.000 0.311 86 Q N -0.048 119.775 119.800 0.038 0.000 2.515 86 Q HA -0.002 4.332 4.340 -0.010 0.000 0.214 86 Q C 0.265 176.312 176.000 0.079 0.000 0.971 86 Q CA 1.389 57.225 55.803 0.055 0.000 0.952 86 Q CB -0.278 28.495 28.738 0.059 0.000 0.999 86 Q HN 0.839 nan 8.270 nan 0.000 0.524 87 T N 1.745 116.328 114.554 0.049 0.000 3.241 87 T HA 0.289 4.633 4.350 -0.010 0.000 0.387 87 T C -0.830 173.855 174.700 -0.025 0.000 1.451 87 T CA -0.495 61.614 62.100 0.015 0.000 1.363 87 T CB 0.416 69.306 68.868 0.037 0.000 1.074 87 T HN -0.102 nan 8.240 nan 0.000 0.598 88 D N 2.725 123.096 120.400 -0.049 0.000 2.474 88 D HA 0.105 4.739 4.640 -0.010 0.000 0.234 88 D C 1.590 177.840 176.300 -0.083 0.000 1.323 88 D CA -0.422 53.549 54.000 -0.048 0.000 0.915 88 D CB 0.620 41.413 40.800 -0.013 0.000 1.487 88 D HN 0.353 nan 8.370 nan 0.000 0.524 89 I N -0.993 119.477 120.570 -0.166 0.000 2.707 89 I HA -0.258 3.906 4.170 -0.010 0.000 0.266 89 I C 1.752 177.783 176.117 -0.143 0.000 1.215 89 I CA 0.908 62.056 61.300 -0.254 0.000 1.442 89 I CB -0.849 36.820 38.000 -0.552 0.000 1.108 89 I HN 0.306 nan 8.210 nan 0.000 0.464 90 L N 1.020 122.205 121.223 -0.063 0.000 1.948 90 L HA -0.163 4.171 4.340 -0.010 0.000 0.212 90 L C 2.665 179.526 176.870 -0.015 0.000 1.074 90 L CA 1.842 56.670 54.840 -0.019 0.000 0.753 90 L CB -0.617 41.448 42.059 0.010 0.000 0.888 90 L HN 0.176 nan 8.230 nan 0.000 0.432 91 S N -0.422 115.272 115.700 -0.009 0.000 2.547 91 S HA -0.048 4.416 4.470 -0.010 0.000 0.235 91 S C 1.688 176.290 174.600 0.004 0.000 0.980 91 S CA 0.671 58.873 58.200 0.003 0.000 0.941 91 S CB -0.062 63.142 63.200 0.007 0.000 0.763 91 S HN 0.270 nan 8.310 nan 0.000 0.532 92 L N 0.176 121.382 121.223 -0.027 0.000 2.354 92 L HA 0.165 4.499 4.340 -0.010 0.000 0.212 92 L C 1.342 178.176 176.870 -0.060 0.000 1.091 92 L CA 0.582 55.397 54.840 -0.042 0.000 0.828 92 L CB 0.307 42.313 42.059 -0.088 0.000 0.973 92 L HN 0.171 nan 8.230 nan 0.000 0.461 93 V N -1.686 118.192 119.914 -0.061 0.000 3.570 93 V HA -0.021 4.093 4.120 -0.010 0.000 0.257 93 V C 2.053 178.192 176.094 0.074 0.000 1.272 93 V CA 0.246 62.514 62.300 -0.053 0.000 1.079 93 V CB 0.488 32.238 31.823 -0.122 0.000 0.829 93 V HN 0.244 nan 8.190 nan 0.000 0.454 94 K N 0.864 121.297 120.400 0.055 0.000 2.077 94 K HA -0.241 4.073 4.320 -0.010 0.000 0.213 94 K C -0.368 176.291 176.600 0.099 0.000 1.051 94 K CA 2.309 58.633 56.287 0.063 0.000 0.929 94 K CB -0.993 31.528 32.500 0.036 0.000 0.715 94 K HN 0.389 nan 8.250 nan 0.000 0.451 95 P HA -0.183 nan 4.420 nan 0.000 0.214 95 P C 0.810 178.167 177.300 0.094 0.000 1.163 95 P CA 1.570 64.738 63.100 0.113 0.000 0.889 95 P CB -0.121 31.683 31.700 0.172 0.000 0.790 96 Y N -1.380 118.918 120.300 -0.003 0.000 2.293 96 Y HA -0.093 4.451 4.550 -0.010 0.000 0.291 96 Y C 2.384 178.288 175.900 0.006 0.000 1.137 96 Y CA 0.258 58.359 58.100 0.002 0.000 1.202 96 Y CB -0.776 37.685 38.460 0.001 0.000 0.990 96 Y HN -0.132 nan 8.280 nan 0.000 0.537 97 L N -0.250 121.070 121.223 0.162 0.000 1.976 97 L HA -0.242 4.092 4.340 -0.010 0.000 0.209 97 L C 2.494 179.398 176.870 0.057 0.000 1.071 97 L CA 1.484 56.381 54.840 0.094 0.000 0.746 97 L CB -0.562 41.539 42.059 0.071 0.000 0.890 97 L HN 0.158 nan 8.230 nan 0.000 0.432 98 R N -0.480 120.044 120.500 0.040 0.000 2.117 98 R HA -0.199 4.135 4.340 -0.010 0.000 0.243 98 R C 2.608 178.908 176.300 0.000 0.000 1.143 98 R CA 1.664 57.772 56.100 0.014 0.000 0.968 98 R CB -0.511 29.792 30.300 0.004 0.000 0.863 98 R HN 0.317 nan 8.270 nan 0.000 0.444 99 S N 0.796 116.487 115.700 -0.014 0.000 2.351 99 S HA -0.163 4.301 4.470 -0.010 0.000 0.220 99 S C 1.891 176.484 174.600 -0.012 0.000 1.035 99 S CA 1.322 59.497 58.200 -0.043 0.000 1.031 99 S CB -0.242 62.892 63.200 -0.110 0.000 0.928 99 S HN 0.247 nan 8.310 nan 0.000 0.433 100 L N 1.905 123.139 121.223 0.018 0.000 2.017 100 L HA 0.115 4.449 4.340 -0.010 0.000 0.208 100 L C 2.617 179.502 176.870 0.025 0.000 1.073 100 L CA 2.244 57.101 54.840 0.030 0.000 0.745 100 L CB -1.312 40.782 42.059 0.057 0.000 0.894 100 L HN 0.390 nan 8.230 nan 0.000 0.432 101 A N -1.335 121.503 122.820 0.029 0.000 2.019 101 A HA -0.209 4.105 4.320 -0.010 0.000 0.219 101 A C 2.205 179.798 177.584 0.014 0.000 1.164 101 A CA 1.639 53.693 52.037 0.027 0.000 0.644 101 A CB -0.543 18.474 19.000 0.029 0.000 0.805 101 A HN 0.522 nan 8.150 nan 0.000 0.449 102 E N -0.281 119.922 120.200 0.005 0.000 2.107 102 E HA -0.137 4.207 4.350 -0.010 0.000 0.191 102 E C 1.970 178.568 176.600 -0.004 0.000 0.982 102 E CA 1.286 57.685 56.400 -0.003 0.000 0.809 102 E CB -0.128 29.565 29.700 -0.011 0.000 0.756 102 E HN 0.749 nan 8.360 nan 0.000 0.459 103 E N -0.514 119.684 120.200 -0.004 0.000 2.152 103 E HA -0.124 4.220 4.350 -0.010 0.000 0.192 103 E C 1.536 178.134 176.600 -0.003 0.000 0.983 103 E CA 0.827 57.223 56.400 -0.006 0.000 0.818 103 E CB 0.138 29.834 29.700 -0.007 0.000 0.758 103 E HN 0.274 nan 8.360 nan 0.000 0.467 104 L N -0.481 120.744 121.223 0.004 0.000 2.575 104 L HA 0.102 4.436 4.340 -0.010 0.000 0.228 104 L C 0.613 177.489 176.870 0.010 0.000 1.075 104 L CA 0.214 55.056 54.840 0.004 0.000 0.867 104 L CB 0.653 42.716 42.059 0.008 0.000 1.097 104 L HN 0.072 nan 8.230 nan 0.000 0.485 105 D N 0.602 121.010 120.400 0.014 0.000 3.090 105 D HA -0.156 4.478 4.640 -0.010 0.000 0.215 105 D C -0.031 176.285 176.300 0.026 0.000 1.140 105 D CA 0.788 54.798 54.000 0.016 0.000 0.937 105 D CB -0.223 40.583 40.800 0.011 0.000 1.108 105 D HN 0.267 nan 8.370 nan 0.000 0.420 106 E N 0.040 120.262 120.200 0.036 0.000 2.179 106 E HA 0.425 4.769 4.350 -0.010 0.000 0.275 106 E C -0.024 176.617 176.600 0.068 0.000 0.945 106 E CA -0.568 55.864 56.400 0.054 0.000 0.792 106 E CB 1.464 31.202 29.700 0.063 0.000 1.125 106 E HN 0.027 nan 8.360 nan 0.000 0.397 107 S N 1.015 116.765 115.700 0.084 0.000 2.552 107 S HA 0.160 4.624 4.470 -0.010 0.000 0.289 107 S C 0.463 175.146 174.600 0.139 0.000 1.304 107 S CA -0.453 57.811 58.200 0.107 0.000 1.063 107 S CB 0.397 63.685 63.200 0.148 0.000 0.848 107 S HN 0.436 nan 8.310 nan 0.000 0.499 108 V N 0.420 120.411 119.914 0.128 0.000 3.126 108 V HA 1.027 5.142 4.120 -0.010 0.000 0.314 108 V C -0.466 175.732 176.094 0.173 0.000 1.138 108 V CA -0.671 61.713 62.300 0.140 0.000 1.034 108 V CB 2.120 34.003 31.823 0.100 0.000 1.075 108 V HN 1.007 nan 8.190 nan 0.000 0.442 109 S N 2.223 118.027 115.700 0.174 0.000 2.547 109 S HA 0.777 5.241 4.470 -0.010 0.000 0.270 109 S C -1.513 173.173 174.600 0.144 0.000 1.150 109 S CA -0.666 57.649 58.200 0.192 0.000 0.850 109 S CB 1.523 64.937 63.200 0.357 0.000 1.118 109 S HN 1.848 nan 8.310 nan 0.000 0.461 110 L N 1.846 123.148 121.223 0.132 0.000 2.381 110 L HA 0.960 5.294 4.340 -0.010 0.000 0.274 110 L C -0.593 176.376 176.870 0.165 0.000 0.988 110 L CA -0.141 54.783 54.840 0.140 0.000 0.824 110 L CB 1.375 43.498 42.059 0.107 0.000 1.263 110 L HN 1.306 nan 8.230 nan 0.000 0.410 111 A N 2.885 125.819 122.820 0.189 0.000 2.515 111 A HA 0.808 5.122 4.320 -0.010 0.000 0.298 111 A C -0.595 177.087 177.584 0.162 0.000 1.059 111 A CA -0.057 52.086 52.037 0.177 0.000 0.698 111 A CB 1.597 20.668 19.000 0.119 0.000 1.289 111 A HN 0.840 nan 8.150 nan 0.000 0.404 112 S N 0.470 116.248 115.700 0.130 0.000 2.694 112 S HA 0.773 5.238 4.470 -0.010 0.000 0.278 112 S C -0.455 174.129 174.600 -0.027 0.000 1.152 112 S CA -0.477 57.673 58.200 -0.082 0.000 1.010 112 S CB 0.939 64.046 63.200 -0.156 0.000 1.104 112 S HN 1.537 nan 8.310 nan 0.000 0.547 113 L N 0.601 121.769 121.223 -0.091 0.000 2.325 113 L HA 0.752 5.086 4.340 -0.010 0.000 0.281 113 L C -0.562 176.281 176.870 -0.044 0.000 1.004 113 L CA -0.769 54.043 54.840 -0.045 0.000 0.823 113 L CB 1.017 43.041 42.059 -0.059 0.000 1.236 113 L HN 0.944 nan 8.230 nan 0.000 0.415 114 A N 4.212 127.024 122.820 -0.014 0.000 2.664 114 A HA 0.665 4.979 4.320 -0.010 0.000 0.338 114 A C 0.861 178.435 177.584 -0.016 0.000 1.280 114 A CA 0.190 52.214 52.037 -0.021 0.000 0.809 114 A CB -0.250 18.743 19.000 -0.011 0.000 1.114 114 A HN 1.563 nan 8.150 nan 0.000 0.479 115 G N 2.515 111.299 108.800 -0.026 0.000 2.815 115 G HA2 -0.409 3.545 3.960 -0.010 0.000 0.326 115 G HA3 -0.409 3.545 3.960 -0.010 0.000 0.326 115 G C 0.701 175.587 174.900 -0.022 0.000 1.191 115 G CA 1.162 46.248 45.100 -0.024 0.000 0.965 115 G HN 1.186 nan 8.290 nan 0.000 0.564 116 D N 1.213 121.603 120.400 -0.016 0.000 2.433 116 D HA 0.244 4.878 4.640 -0.010 0.000 0.211 116 D C 0.591 176.885 176.300 -0.010 0.000 1.114 116 D CA 0.424 54.413 54.000 -0.017 0.000 0.837 116 D CB 0.258 41.047 40.800 -0.020 0.000 0.984 116 D HN 0.612 nan 8.370 nan 0.000 0.505 117 K N 1.230 121.633 120.400 0.004 0.000 2.443 117 K HA 0.454 4.768 4.320 -0.010 0.000 0.252 117 K C -0.031 176.596 176.600 0.046 0.000 0.933 117 K CA -0.827 55.474 56.287 0.024 0.000 0.792 117 K CB 2.810 35.332 32.500 0.036 0.000 1.185 117 K HN 0.067 nan 8.250 nan 0.000 0.425 118 I N -0.507 120.095 120.570 0.054 0.000 2.472 118 I HA 0.330 4.494 4.170 -0.010 0.000 0.290 118 I C -0.755 175.445 176.117 0.138 0.000 1.016 118 I CA -0.694 60.653 61.300 0.078 0.000 1.348 118 I CB 0.493 38.525 38.000 0.054 0.000 1.417 118 I HN 0.567 nan 8.210 nan 0.000 0.521 119 Y N 5.687 126.002 120.300 0.025 0.000 2.367 119 Y HA 0.413 4.958 4.550 -0.010 0.000 0.342 119 Y C -0.230 175.715 175.900 0.075 0.000 0.979 119 Y CA -0.690 57.436 58.100 0.043 0.000 1.161 119 Y CB 1.217 39.693 38.460 0.027 0.000 1.155 119 Y HN 0.464 nan 8.280 nan 0.000 0.503 120 V N 9.479 129.235 119.914 -0.263 0.000 2.382 120 V HA -0.112 4.002 4.120 -0.010 0.000 0.250 120 V C 1.260 177.179 176.094 -0.293 0.000 1.069 120 V CA 0.705 62.917 62.300 -0.146 0.000 1.130 120 V CB -0.757 31.052 31.823 -0.023 0.000 1.165 120 V HN 0.952 nan 8.190 nan 0.000 0.483 121 L N 2.295 123.486 121.223 -0.054 0.000 2.027 121 L HA 0.044 4.378 4.340 -0.010 0.000 0.206 121 L C 0.912 177.788 176.870 0.010 0.000 1.074 121 L CA 1.507 56.381 54.840 0.056 0.000 0.745 121 L CB 0.030 42.222 42.059 0.223 0.000 0.898 121 L HN 0.695 nan 8.230 nan 0.000 0.433 122 D N -2.231 118.178 120.400 0.015 0.000 2.683 122 D HA 0.326 4.960 4.640 -0.010 0.000 0.246 122 D C -1.318 174.975 176.300 -0.013 0.000 1.238 122 D CA -0.741 53.249 54.000 -0.016 0.000 0.759 122 D CB 1.337 42.139 40.800 0.003 0.000 1.349 122 D HN -0.113 nan 8.370 nan 0.000 0.426 123 R N 1.486 121.939 120.500 -0.078 0.000 2.781 123 R HA 0.724 5.058 4.340 -0.010 0.000 0.269 123 R C -1.894 174.354 176.300 -0.087 0.000 1.025 123 R CA -0.646 55.404 56.100 -0.084 0.000 0.914 123 R CB 0.197 30.317 30.300 -0.299 0.000 1.236 123 R HN 0.400 nan 8.270 nan 0.000 0.465 124 I N 0.776 121.318 120.570 -0.046 0.000 2.466 124 I HA 0.351 4.515 4.170 -0.010 0.000 0.289 124 I C -0.598 175.500 176.117 -0.032 0.000 1.026 124 I CA -0.758 60.519 61.300 -0.038 0.000 1.078 124 I CB 2.334 40.334 38.000 -0.001 0.000 1.249 124 I HN 0.369 nan 8.210 nan 0.000 0.429 125 V N 5.448 125.331 119.914 -0.051 0.000 2.439 125 V HA 0.455 4.569 4.120 -0.010 0.000 0.282 125 V C 0.285 176.377 176.094 -0.004 0.000 1.039 125 V CA -0.566 61.717 62.300 -0.029 0.000 0.913 125 V CB 1.757 33.545 31.823 -0.057 0.000 0.983 125 V HN 0.866 nan 8.190 nan 0.000 0.460 126 S N 3.935 119.645 115.700 0.016 0.000 2.592 126 S HA 0.299 4.763 4.470 -0.010 0.000 0.271 126 S C 0.290 174.896 174.600 0.010 0.000 1.326 126 S CA -0.590 57.619 58.200 0.015 0.000 1.024 126 S CB 1.042 64.258 63.200 0.026 0.000 0.921 126 S HN 0.681 nan 8.310 nan 0.000 0.527 127 E N 1.293 121.496 120.200 0.006 0.000 2.370 127 E HA 0.134 4.478 4.350 -0.010 0.000 0.194 127 E C 0.078 176.682 176.600 0.006 0.000 1.057 127 E CA -0.110 56.292 56.400 0.003 0.000 1.011 127 E CB -0.116 29.584 29.700 -0.001 0.000 1.132 127 E HN 0.563 nan 8.360 nan 0.000 0.450 128 R N 0.436 120.943 120.500 0.011 0.000 2.679 128 R HA 0.103 4.437 4.340 -0.010 0.000 0.269 128 R C 1.071 177.378 176.300 0.011 0.000 1.076 128 R CA -0.088 56.019 56.100 0.011 0.000 1.160 128 R CB 0.640 30.949 30.300 0.016 0.000 1.054 128 R HN 0.042 nan 8.270 nan 0.000 0.507 129 E N 0.546 120.751 120.200 0.009 0.000 2.118 129 E HA -0.171 4.173 4.350 -0.010 0.000 0.195 129 E C 0.169 176.775 176.600 0.011 0.000 0.992 129 E CA 1.073 57.479 56.400 0.008 0.000 0.804 129 E CB 0.070 29.774 29.700 0.007 0.000 0.741 129 E HN 0.153 nan 8.360 nan 0.000 0.458 130 L N 1.737 122.968 121.223 0.013 0.000 2.314 130 L HA 0.244 4.578 4.340 -0.010 0.000 0.275 130 L C -0.409 176.473 176.870 0.021 0.000 1.068 130 L CA -0.211 54.639 54.840 0.016 0.000 0.894 130 L CB 0.177 42.246 42.059 0.016 0.000 1.275 130 L HN -0.079 nan 8.230 nan 0.000 0.432 131 R N 3.117 123.630 120.500 0.022 0.000 2.787 131 R HA 0.869 5.203 4.340 -0.010 0.000 0.271 131 R C -1.521 174.803 176.300 0.039 0.000 0.993 131 R CA -1.031 55.087 56.100 0.031 0.000 0.993 131 R CB 1.614 31.929 30.300 0.025 0.000 1.155 131 R HN 0.202 nan 8.270 nan 0.000 0.486 132 V N 2.222 122.173 119.914 0.061 0.000 2.349 132 V HA 0.313 4.427 4.120 -0.010 0.000 0.284 132 V C -0.460 175.729 176.094 0.158 0.000 1.014 132 V CA -0.773 61.579 62.300 0.086 0.000 0.826 132 V CB 1.404 33.270 31.823 0.073 0.000 1.009 132 V HN 0.566 nan 8.190 nan 0.000 0.431 133 V N 6.037 126.034 119.914 0.138 0.000 2.547 133 V HA 0.760 4.874 4.120 -0.010 0.000 0.299 133 V C -0.422 175.818 176.094 0.242 0.000 1.040 133 V CA -0.576 61.798 62.300 0.122 0.000 0.913 133 V CB 1.512 33.353 31.823 0.030 0.000 0.992 133 V HN 0.824 nan 8.190 nan 0.000 0.449 134 F N 2.560 122.487 119.950 -0.039 0.000 2.678 134 F HA 0.886 5.407 4.527 -0.010 0.000 0.308 134 F C -3.112 172.662 175.800 -0.043 0.000 1.118 134 F CA -2.663 55.309 58.000 -0.046 0.000 0.959 134 F CB 0.403 39.363 39.000 -0.067 0.000 1.305 134 F HN 0.309 nan 8.300 nan 0.000 0.443 135 P HA 0.439 nan 4.420 nan 0.000 0.274 135 P C -0.907 176.318 177.300 -0.125 0.000 1.264 135 P CA -0.251 62.813 63.100 -0.060 0.000 0.795 135 P CB 0.620 32.328 31.700 0.013 0.000 1.064 136 I N -0.664 119.829 120.570 -0.129 0.000 2.447 136 I HA 0.456 4.620 4.170 -0.010 0.000 0.287 136 I C 0.826 176.839 176.117 -0.172 0.000 1.023 136 I CA -0.278 60.925 61.300 -0.162 0.000 1.083 136 I CB 1.607 39.515 38.000 -0.153 0.000 1.245 136 I HN 0.679 nan 8.210 nan 0.000 0.434 137 G N 5.415 114.007 108.800 -0.346 0.000 2.218 137 G HA2 -0.227 3.728 3.960 -0.010 0.000 0.216 137 G HA3 -0.227 3.728 3.960 -0.010 0.000 0.216 137 G C 0.225 175.006 174.900 -0.198 0.000 0.994 137 G CA -0.273 44.592 45.100 -0.392 0.000 0.637 137 G HN 0.609 nan 8.290 nan 0.000 0.505 138 I N 1.667 122.166 120.570 -0.119 0.000 2.618 138 I HA 0.307 4.471 4.170 -0.010 0.000 0.284 138 I C -0.184 175.940 176.117 0.012 0.000 1.146 138 I CA -0.356 60.939 61.300 -0.007 0.000 1.425 138 I CB 0.236 38.258 38.000 0.037 0.000 1.383 138 I HN 0.168 nan 8.210 nan 0.000 0.562 139 N N 6.774 125.521 118.700 0.079 0.000 2.422 139 N HA 0.375 5.110 4.740 -0.010 0.000 0.264 139 N C -0.797 174.756 175.510 0.072 0.000 1.063 139 N CA -0.353 52.759 53.050 0.104 0.000 0.959 139 N CB 1.431 39.991 38.487 0.122 0.000 1.087 139 N HN 0.453 nan 8.380 nan 0.000 0.483 140 V N 0.936 120.891 119.914 0.069 0.000 2.960 140 V HA 0.790 4.904 4.120 -0.010 0.000 0.315 140 V C -2.644 173.464 176.094 0.023 0.000 1.087 140 V CA -2.838 59.499 62.300 0.062 0.000 0.982 140 V CB 2.055 33.954 31.823 0.127 0.000 1.039 140 V HN 0.389 nan 8.190 nan 0.000 0.437 141 P HA 0.312 nan 4.420 nan 0.000 0.267 141 P C 0.511 177.784 177.300 -0.044 0.000 1.205 141 P CA 0.479 63.540 63.100 -0.064 0.000 0.765 141 P CB 1.223 32.838 31.700 -0.141 0.000 0.828 142 A N 4.866 127.668 122.820 -0.029 0.000 1.832 142 A HA -0.066 4.248 4.320 -0.010 0.000 0.214 142 A C 2.084 179.649 177.584 -0.031 0.000 1.200 142 A CA 1.773 53.797 52.037 -0.021 0.000 0.610 142 A CB -1.678 17.310 19.000 -0.020 0.000 0.842 142 A HN 0.496 nan 8.150 nan 0.000 0.444 143 A N -0.521 122.274 122.820 -0.042 0.000 2.194 143 A HA 0.151 4.465 4.320 -0.010 0.000 0.220 143 A C 2.192 179.745 177.584 -0.052 0.000 1.162 143 A CA 1.989 53.999 52.037 -0.044 0.000 0.674 143 A CB -0.698 18.274 19.000 -0.046 0.000 0.789 143 A HN 1.025 nan 8.150 nan 0.000 0.470 144 A N -0.760 122.019 122.820 -0.068 0.000 1.984 144 A HA 0.274 4.588 4.320 -0.010 0.000 0.214 144 A C 1.495 179.078 177.584 -0.003 0.000 1.173 144 A CA 1.388 53.373 52.037 -0.087 0.000 0.673 144 A CB -0.485 18.364 19.000 -0.253 0.000 0.830 144 A HN 0.578 nan 8.150 nan 0.000 0.453 145 T N -4.061 110.506 114.554 0.022 0.000 2.952 145 T HA 0.664 5.008 4.350 -0.010 0.000 0.286 145 T C 1.055 175.739 174.700 -0.027 0.000 1.024 145 T CA -0.197 61.916 62.100 0.021 0.000 1.029 145 T CB 1.707 70.596 68.868 0.035 0.000 1.094 145 T HN 0.355 nan 8.240 nan 0.000 0.515 146 A N 0.905 123.690 122.820 -0.058 0.000 1.897 146 A HA 0.294 4.608 4.320 -0.010 0.000 0.215 146 A C 2.570 180.145 177.584 -0.016 0.000 1.181 146 A CA 1.470 53.475 52.037 -0.052 0.000 0.620 146 A CB -1.504 17.443 19.000 -0.088 0.000 0.821 146 A HN 1.185 nan 8.150 nan 0.000 0.443 147 A N -0.136 122.678 122.820 -0.010 0.000 1.884 147 A HA -0.001 4.313 4.320 -0.010 0.000 0.219 147 A C 2.468 180.060 177.584 0.014 0.000 1.197 147 A CA 2.356 54.403 52.037 0.017 0.000 0.637 147 A CB -1.653 17.360 19.000 0.022 0.000 0.827 147 A HN 0.825 nan 8.150 nan 0.000 0.450 148 G N -0.221 108.581 108.800 0.003 0.000 2.628 148 G HA2 -0.348 3.606 3.960 -0.010 0.000 0.217 148 G HA3 -0.348 3.606 3.960 -0.010 0.000 0.217 148 G C 1.601 176.493 174.900 -0.014 0.000 1.240 148 G CA 1.435 46.532 45.100 -0.005 0.000 0.792 148 G HN 0.612 nan 8.290 nan 0.000 0.593 149 K N -0.282 120.107 120.400 -0.017 0.000 2.071 149 K HA -0.174 4.140 4.320 -0.010 0.000 0.217 149 K C 2.514 179.103 176.600 -0.017 0.000 1.054 149 K CA 1.675 57.950 56.287 -0.020 0.000 0.937 149 K CB -0.808 31.680 32.500 -0.020 0.000 0.719 149 K HN 0.199 nan 8.250 nan 0.000 0.454 150 V N 1.672 121.584 119.914 -0.003 0.000 2.287 150 V HA -0.241 3.873 4.120 -0.010 0.000 0.248 150 V C 2.244 178.329 176.094 -0.015 0.000 1.053 150 V CA 1.672 63.975 62.300 0.006 0.000 1.027 150 V CB -0.341 31.503 31.823 0.036 0.000 0.646 150 V HN 0.308 nan 8.190 nan 0.000 0.447 151 L N -1.102 120.113 121.223 -0.013 0.000 2.261 151 L HA -0.206 4.129 4.340 -0.010 0.000 0.216 151 L C 2.184 179.002 176.870 -0.087 0.000 1.114 151 L CA 0.959 55.773 54.840 -0.042 0.000 0.777 151 L CB -0.281 41.763 42.059 -0.024 0.000 0.910 151 L HN 0.329 nan 8.230 nan 0.000 0.440 152 L N -1.023 120.160 121.223 -0.066 0.000 2.168 152 L HA 0.027 4.361 4.340 -0.010 0.000 0.203 152 L C 2.698 179.518 176.870 -0.084 0.000 1.078 152 L CA 1.699 56.496 54.840 -0.071 0.000 0.780 152 L CB -1.200 40.830 42.059 -0.048 0.000 0.939 152 L HN 0.091 nan 8.230 nan 0.000 0.451 153 A N -0.239 122.538 122.820 -0.072 0.000 1.940 153 A HA -0.195 4.119 4.320 -0.010 0.000 0.219 153 A C 2.401 179.915 177.584 -0.118 0.000 1.176 153 A CA 1.753 53.747 52.037 -0.071 0.000 0.631 153 A CB -0.899 18.075 19.000 -0.043 0.000 0.814 153 A HN 0.365 nan 8.150 nan 0.000 0.446 154 A N -1.406 121.302 122.820 -0.187 0.000 2.125 154 A HA 0.237 4.551 4.320 -0.010 0.000 0.219 154 A C 0.853 178.215 177.584 -0.369 0.000 1.156 154 A CA 0.649 52.464 52.037 -0.369 0.000 0.671 154 A CB -0.441 18.173 19.000 -0.643 0.000 0.794 154 A HN 0.373 nan 8.150 nan 0.000 0.459 155 L N -0.328 120.759 121.223 -0.227 0.000 2.439 155 L HA 0.406 4.740 4.340 -0.010 0.000 0.261 155 L C -2.167 174.639 176.870 -0.107 0.000 1.153 155 L CA -1.930 52.812 54.840 -0.163 0.000 0.808 155 L CB 0.144 42.134 42.059 -0.116 0.000 1.126 155 L HN -0.018 nan 8.230 nan 0.000 0.460 156 P HA 0.182 nan 4.420 nan 0.000 0.278 156 P C -0.017 177.260 177.300 -0.038 0.000 1.238 156 P CA -0.413 62.660 63.100 -0.046 0.000 0.794 156 P CB 0.569 32.250 31.700 -0.031 0.000 0.955 157 D N 1.591 121.974 120.400 -0.029 0.000 2.239 157 D HA -0.215 4.419 4.640 -0.010 0.000 0.202 157 D C 1.892 178.179 176.300 -0.022 0.000 0.993 157 D CA 1.966 55.952 54.000 -0.024 0.000 0.874 157 D CB -0.047 40.742 40.800 -0.018 0.000 0.922 157 D HN 0.626 nan 8.370 nan 0.000 0.464 158 E N 0.841 121.029 120.200 -0.020 0.000 2.007 158 E HA -0.142 4.202 4.350 -0.010 0.000 0.194 158 E C 2.124 178.711 176.600 -0.021 0.000 0.999 158 E CA 1.721 58.111 56.400 -0.017 0.000 0.811 158 E CB -1.315 28.377 29.700 -0.014 0.000 0.762 158 E HN 0.261 nan 8.360 nan 0.000 0.450 159 T N 0.690 115.229 114.554 -0.026 0.000 3.118 159 T HA 0.069 4.413 4.350 -0.010 0.000 0.260 159 T C 1.881 176.561 174.700 -0.034 0.000 1.139 159 T CA 0.728 62.811 62.100 -0.029 0.000 1.085 159 T CB -0.150 68.698 68.868 -0.033 0.000 0.934 159 T HN 0.282 nan 8.240 nan 0.000 0.518 160 L N 1.870 123.072 121.223 -0.035 0.000 1.989 160 L HA -0.150 4.184 4.340 -0.010 0.000 0.211 160 L C 2.223 179.075 176.870 -0.030 0.000 1.071 160 L CA 1.891 56.709 54.840 -0.037 0.000 0.749 160 L CB -0.711 41.328 42.059 -0.035 0.000 0.890 160 L HN 0.074 nan 8.230 nan 0.000 0.431 161 Q N 0.008 119.793 119.800 -0.025 0.000 2.224 161 Q HA -0.012 4.322 4.340 -0.010 0.000 0.203 161 Q C 2.257 178.244 176.000 -0.021 0.000 0.970 161 Q CA 1.340 57.130 55.803 -0.022 0.000 0.865 161 Q CB -0.862 27.865 28.738 -0.018 0.000 0.922 161 Q HN 0.694 nan 8.270 nan 0.000 0.445 162 A N 0.627 123.433 122.820 -0.022 0.000 2.125 162 A HA 0.078 4.392 4.320 -0.010 0.000 0.219 162 A C 2.076 179.647 177.584 -0.023 0.000 1.156 162 A CA 1.530 53.554 52.037 -0.021 0.000 0.671 162 A CB -0.211 18.776 19.000 -0.021 0.000 0.794 162 A HN 0.346 nan 8.150 nan 0.000 0.459 163 A N -0.663 122.141 122.820 -0.026 0.000 1.938 163 A HA 0.408 4.722 4.320 -0.010 0.000 0.207 163 A C 0.977 178.546 177.584 -0.026 0.000 1.292 163 A CA 0.081 52.102 52.037 -0.027 0.000 0.700 163 A CB -0.124 18.856 19.000 -0.033 0.000 0.947 163 A HN 0.327 nan 8.150 nan 0.000 0.476 164 L N 2.157 123.364 121.223 -0.027 0.000 2.384 164 L HA 0.300 4.635 4.340 -0.010 0.000 0.258 164 L C 0.477 177.333 176.870 -0.023 0.000 1.266 164 L CA -0.368 54.457 54.840 -0.026 0.000 1.162 164 L CB -0.322 41.722 42.059 -0.026 0.000 1.375 164 L HN 0.335 nan 8.230 nan 0.000 0.420 165 G N 0.803 109.590 108.800 -0.022 0.000 2.457 165 G HA2 0.434 4.388 3.960 -0.010 0.000 0.316 165 G HA3 0.434 4.388 3.960 -0.010 0.000 0.316 165 G C 0.803 175.692 174.900 -0.018 0.000 1.030 165 G CA 0.648 45.737 45.100 -0.019 0.000 1.073 165 G HN 0.753 nan 8.290 nan 0.000 0.430 166 E N 0.621 120.811 120.200 -0.017 0.000 4.609 166 E HA -0.359 3.985 4.350 -0.010 0.000 0.178 166 E C 0.715 177.305 176.600 -0.017 0.000 1.274 166 E CA 2.068 58.459 56.400 -0.015 0.000 2.344 166 E CB -1.511 28.180 29.700 -0.014 0.000 1.833 166 E HN 1.193 nan 8.360 nan 0.000 0.404 167 Q N -0.308 119.480 119.800 -0.019 0.000 2.320 167 Q HA 0.641 4.976 4.340 -0.010 0.000 0.272 167 Q C -1.350 174.635 176.000 -0.025 0.000 1.023 167 Q CA -0.515 55.275 55.803 -0.021 0.000 0.855 167 Q CB 1.658 30.385 28.738 -0.019 0.000 1.367 167 Q HN 0.654 nan 8.270 nan 0.000 0.406 168 L N 4.936 126.142 121.223 -0.028 0.000 2.331 168 L HA 0.406 4.740 4.340 -0.010 0.000 0.278 168 L C -1.828 175.019 176.870 -0.039 0.000 1.106 168 L CA -1.780 53.039 54.840 -0.035 0.000 0.824 168 L CB 0.546 42.582 42.059 -0.038 0.000 1.142 168 L HN 0.480 nan 8.230 nan 0.000 0.443 169 P HA 0.068 nan 4.420 nan 0.000 0.273 169 P C -0.243 177.019 177.300 -0.062 0.000 1.319 169 P CA -0.235 62.835 63.100 -0.049 0.000 0.885 169 P CB 0.455 32.124 31.700 -0.052 0.000 1.015 170 V N 2.057 121.940 119.914 -0.052 0.000 2.843 170 V HA 0.103 4.217 4.120 -0.010 0.000 0.305 170 V C 0.951 177.007 176.094 -0.064 0.000 1.065 170 V CA 0.181 62.447 62.300 -0.055 0.000 1.116 170 V CB 0.450 32.250 31.823 -0.039 0.000 0.968 170 V HN 0.391 nan 8.190 nan 0.000 0.487 171 L N 2.519 123.697 121.223 -0.074 0.000 2.993 171 L HA 0.300 4.634 4.340 -0.010 0.000 0.264 171 L C 1.052 177.899 176.870 -0.037 0.000 1.154 171 L CA 0.756 55.550 54.840 -0.077 0.000 0.972 171 L CB 0.618 42.582 42.059 -0.157 0.000 1.373 171 L HN 1.110 nan 8.230 nan 0.000 0.564 172 T N -6.195 108.341 114.554 -0.030 0.000 2.606 172 T HA 0.107 4.451 4.350 -0.010 0.000 0.280 172 T C 0.366 175.057 174.700 -0.016 0.000 1.074 172 T CA 0.260 62.351 62.100 -0.014 0.000 1.140 172 T CB 1.516 70.382 68.868 -0.003 0.000 1.631 172 T HN -0.289 nan 8.240 nan 0.000 0.464 173 S N -1.069 114.624 115.700 -0.011 0.000 2.540 173 S HA 0.302 4.766 4.470 -0.010 0.000 0.218 173 S C 0.821 175.413 174.600 -0.013 0.000 0.977 173 S CA 0.056 58.248 58.200 -0.012 0.000 0.918 173 S CB -0.908 62.287 63.200 -0.008 0.000 0.806 173 S HN 0.609 nan 8.310 nan 0.000 0.496 174 N N -0.080 118.611 118.700 -0.015 0.000 2.273 174 N HA 0.158 4.892 4.740 -0.010 0.000 0.192 174 N C -0.277 175.220 175.510 -0.023 0.000 1.132 174 N CA 0.023 53.062 53.050 -0.017 0.000 0.887 174 N CB 0.691 39.167 38.487 -0.017 0.000 1.048 174 N HN 0.141 nan 8.380 nan 0.000 0.490 175 T N 1.532 116.071 114.554 -0.026 0.000 2.939 175 T HA 0.042 4.386 4.350 -0.010 0.000 0.319 175 T C 0.023 174.703 174.700 -0.032 0.000 1.082 175 T CA 0.270 62.348 62.100 -0.035 0.000 1.133 175 T CB 0.617 69.456 68.868 -0.048 0.000 1.019 175 T HN -0.058 nan 8.240 nan 0.000 0.548 176 L N 1.773 122.975 121.223 -0.035 0.000 2.375 176 L HA 0.654 4.988 4.340 -0.010 0.000 0.268 176 L C 1.002 177.854 176.870 -0.030 0.000 1.058 176 L CA -0.011 54.811 54.840 -0.030 0.000 0.803 176 L CB 0.967 43.010 42.059 -0.028 0.000 1.212 176 L HN 0.820 nan 8.230 nan 0.000 0.451 177 G N -0.013 108.772 108.800 -0.025 0.000 2.491 177 G HA2 0.417 4.371 3.960 -0.010 0.000 0.327 177 G HA3 0.417 4.371 3.960 -0.010 0.000 0.327 177 G C 0.499 175.385 174.900 -0.022 0.000 1.189 177 G CA -0.605 44.480 45.100 -0.024 0.000 0.956 177 G HN 0.612 nan 8.290 nan 0.000 0.491 178 R N -0.436 120.051 120.500 -0.022 0.000 2.200 178 R HA -0.041 4.293 4.340 -0.010 0.000 0.234 178 R C 1.486 177.775 176.300 -0.018 0.000 1.127 178 R CA 0.711 56.798 56.100 -0.020 0.000 0.989 178 R CB 0.079 30.367 30.300 -0.020 0.000 0.869 178 R HN 0.199 nan 8.270 nan 0.000 0.459 179 K N -0.395 119.996 120.400 -0.016 0.000 2.444 179 K HA 0.146 4.460 4.320 -0.010 0.000 0.193 179 K C 1.167 177.760 176.600 -0.013 0.000 1.024 179 K CA 0.470 56.749 56.287 -0.013 0.000 1.077 179 K CB 1.047 33.540 32.500 -0.012 0.000 0.833 179 K HN 0.162 nan 8.250 nan 0.000 0.517 180 A N -0.038 122.773 122.820 -0.015 0.000 2.074 180 A HA 0.059 4.373 4.320 -0.010 0.000 0.200 180 A C 1.821 179.396 177.584 -0.016 0.000 1.335 180 A CA -0.088 51.940 52.037 -0.014 0.000 0.922 180 A CB -0.154 18.837 19.000 -0.014 0.000 0.972 180 A HN 0.135 nan 8.150 nan 0.000 0.475 181 L N 0.875 122.087 121.223 -0.019 0.000 1.956 181 L HA -0.177 4.157 4.340 -0.010 0.000 0.216 181 L C 2.279 179.138 176.870 -0.019 0.000 1.073 181 L CA 2.649 57.476 54.840 -0.021 0.000 0.762 181 L CB -0.836 41.208 42.059 -0.025 0.000 0.889 181 L HN 0.172 nan 8.230 nan 0.000 0.433 182 V N 0.294 120.197 119.914 -0.018 0.000 2.317 182 V HA -0.374 3.740 4.120 -0.010 0.000 0.251 182 V C 2.742 178.828 176.094 -0.013 0.000 1.065 182 V CA 2.157 64.447 62.300 -0.017 0.000 1.049 182 V CB -1.033 30.781 31.823 -0.016 0.000 0.651 182 V HN 0.477 nan 8.190 nan 0.000 0.450 183 K N -0.116 120.277 120.400 -0.011 0.000 2.015 183 K HA -0.293 4.021 4.320 -0.010 0.000 0.216 183 K C 2.205 178.801 176.600 -0.007 0.000 1.052 183 K CA 2.105 58.388 56.287 -0.008 0.000 0.937 183 K CB -0.592 31.904 32.500 -0.007 0.000 0.719 183 K HN 0.574 nan 8.250 nan 0.000 0.446 184 Q N 0.475 120.270 119.800 -0.008 0.000 2.030 184 Q HA -0.123 4.211 4.340 -0.010 0.000 0.204 184 Q C 2.436 178.433 176.000 -0.006 0.000 0.986 184 Q CA 1.290 57.089 55.803 -0.006 0.000 0.843 184 Q CB -0.207 28.524 28.738 -0.011 0.000 0.904 184 Q HN 0.270 nan 8.270 nan 0.000 0.420 185 L N 0.153 121.369 121.223 -0.011 0.000 2.051 185 L HA -0.259 4.075 4.340 -0.010 0.000 0.214 185 L C 2.398 179.262 176.870 -0.010 0.000 1.076 185 L CA 1.109 55.941 54.840 -0.013 0.000 0.758 185 L CB -0.336 41.711 42.059 -0.020 0.000 0.890 185 L HN 0.149 nan 8.230 nan 0.000 0.433 186 S N -0.849 114.847 115.700 -0.008 0.000 2.465 186 S HA -0.181 4.284 4.470 -0.010 0.000 0.241 186 S C 1.670 176.270 174.600 0.001 0.000 1.000 186 S CA 1.120 59.317 58.200 -0.005 0.000 0.964 186 S CB -0.205 62.992 63.200 -0.004 0.000 0.763 186 S HN 0.504 nan 8.310 nan 0.000 0.512 187 E N 0.457 120.659 120.200 0.003 0.000 2.216 187 E HA -0.010 4.334 4.350 -0.010 0.000 0.192 187 E C 1.772 178.380 176.600 0.013 0.000 0.973 187 E CA 0.718 57.123 56.400 0.009 0.000 0.851 187 E CB 0.012 29.719 29.700 0.011 0.000 0.804 187 E HN 0.507 nan 8.360 nan 0.000 0.477 188 V N -0.703 119.217 119.914 0.011 0.000 3.592 188 V HA 0.049 4.163 4.120 -0.010 0.000 0.272 188 V C 1.404 177.507 176.094 0.015 0.000 1.228 188 V CA 0.817 63.126 62.300 0.016 0.000 1.173 188 V CB -0.598 31.233 31.823 0.012 0.000 0.873 188 V HN 0.104 nan 8.190 nan 0.000 0.476 189 R N -0.604 119.902 120.500 0.011 0.000 2.365 189 R HA 0.273 4.607 4.340 -0.010 0.000 0.223 189 R C 1.858 178.168 176.300 0.017 0.000 0.899 189 R CA 0.238 56.345 56.100 0.012 0.000 1.059 189 R CB 0.206 30.507 30.300 0.003 0.000 1.086 189 R HN 0.579 nan 8.270 nan 0.000 0.522 190 Q N -0.207 119.604 119.800 0.017 0.000 2.324 190 Q HA 0.023 4.357 4.340 -0.010 0.000 0.207 190 Q C 1.892 177.906 176.000 0.023 0.000 0.928 190 Q CA 1.489 57.303 55.803 0.019 0.000 0.890 190 Q CB 0.517 29.265 28.738 0.016 0.000 1.001 190 Q HN 0.211 nan 8.270 nan 0.000 0.517 191 S N -1.481 114.235 115.700 0.026 0.000 2.506 191 S HA 0.267 4.731 4.470 -0.010 0.000 0.230 191 S C 1.603 176.225 174.600 0.037 0.000 1.066 191 S CA 0.675 58.893 58.200 0.031 0.000 0.940 191 S CB 0.726 63.947 63.200 0.034 0.000 0.818 191 S HN 0.458 nan 8.310 nan 0.000 0.518 192 G N 0.877 109.700 108.800 0.038 0.000 2.213 192 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.236 192 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.236 192 G C 0.160 175.093 174.900 0.054 0.000 0.991 192 G CA 0.112 45.240 45.100 0.046 0.000 0.629 192 G HN 1.612 nan 8.290 nan 0.000 0.517 193 V N -1.121 118.828 119.914 0.058 0.000 2.435 193 V HA 0.945 5.059 4.120 -0.010 0.000 0.290 193 V C 0.382 176.523 176.094 0.078 0.000 1.030 193 V CA -0.361 61.985 62.300 0.077 0.000 0.881 193 V CB 1.274 33.151 31.823 0.090 0.000 0.983 193 V HN 1.660 nan 8.190 nan 0.000 0.445 194 A N 3.641 126.506 122.820 0.075 0.000 2.294 194 A HA 0.909 5.223 4.320 -0.010 0.000 0.330 194 A C 0.097 177.709 177.584 0.046 0.000 1.133 194 A CA -0.304 51.761 52.037 0.047 0.000 0.836 194 A CB 1.683 20.694 19.000 0.019 0.000 1.190 194 A HN 1.555 nan 8.150 nan 0.000 0.492 195 S N -0.030 115.660 115.700 -0.017 0.000 2.575 195 S HA 0.532 4.996 4.470 -0.010 0.000 0.278 195 S C -1.826 172.666 174.600 -0.179 0.000 1.139 195 S CA -0.472 57.645 58.200 -0.139 0.000 0.954 195 S CB 1.223 64.390 63.200 -0.055 0.000 1.054 195 S HN 0.948 nan 8.310 nan 0.000 0.483 196 D N 3.871 124.104 120.400 -0.278 0.000 2.481 196 D HA 0.418 5.052 4.640 -0.010 0.000 0.246 196 D C -0.847 175.308 176.300 -0.242 0.000 1.109 196 D CA -0.577 53.304 54.000 -0.198 0.000 0.845 196 D CB 0.802 41.523 40.800 -0.131 0.000 1.160 196 D HN 0.452 nan 8.370 nan 0.000 0.534 197 L N 3.378 124.502 121.223 -0.164 0.000 2.321 197 L HA 0.336 4.670 4.340 -0.010 0.000 0.272 197 L C -0.216 176.607 176.870 -0.079 0.000 1.050 197 L CA -0.638 54.122 54.840 -0.134 0.000 0.893 197 L CB 0.260 42.266 42.059 -0.090 0.000 1.272 197 L HN 0.567 nan 8.230 nan 0.000 0.435 198 D N -0.253 120.102 120.400 -0.075 0.000 3.059 198 D HA -0.231 4.403 4.640 -0.010 0.000 0.213 198 D C 0.632 176.923 176.300 -0.016 0.000 1.144 198 D CA 1.294 55.270 54.000 -0.039 0.000 0.975 198 D CB -0.518 40.266 40.800 -0.027 0.000 1.125 198 D HN 0.667 nan 8.370 nan 0.000 0.412 199 E N -0.849 119.336 120.200 -0.024 0.000 2.505 199 E HA -0.043 4.301 4.350 -0.010 0.000 0.197 199 E C 1.245 177.861 176.600 0.026 0.000 1.111 199 E CA 0.621 57.012 56.400 -0.014 0.000 0.887 199 E CB 0.052 29.731 29.700 -0.035 0.000 0.913 199 E HN 0.684 nan 8.360 nan 0.000 0.517 200 H N -1.056 117.969 119.070 -0.076 0.000 1.933 200 H HA 0.325 4.875 4.556 -0.010 0.000 0.174 200 H C -0.044 175.247 175.328 -0.062 0.000 0.918 200 H CA -0.087 55.918 56.048 -0.073 0.000 0.958 200 H CB 1.037 30.741 29.762 -0.096 0.000 1.056 200 H HN -0.077 nan 8.280 nan 0.000 0.350 201 I N 2.416 123.069 120.570 0.138 0.000 2.569 201 I HA 0.149 4.313 4.170 -0.010 0.000 0.290 201 I C -1.006 175.111 176.117 0.000 0.000 1.088 201 I CA -0.907 60.424 61.300 0.052 0.000 1.047 201 I CB 2.349 40.321 38.000 -0.046 0.000 1.237 201 I HN 0.254 nan 8.210 nan 0.000 0.421 202 D N 5.484 125.888 120.400 0.007 0.000 2.472 202 D HA 0.131 4.765 4.640 -0.010 0.000 0.248 202 D C 1.056 177.349 176.300 -0.011 0.000 1.174 202 D CA 1.320 55.318 54.000 -0.003 0.000 0.883 202 D CB 1.105 41.906 40.800 0.002 0.000 1.149 202 D HN 1.007 nan 8.370 nan 0.000 0.488 203 G N 1.711 110.503 108.800 -0.015 0.000 2.175 203 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.244 203 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.244 203 G C 0.173 175.059 174.900 -0.023 0.000 0.982 203 G CA -0.081 45.011 45.100 -0.013 0.000 0.641 203 G HN 0.499 nan 8.290 nan 0.000 0.527 204 V N 1.408 121.296 119.914 -0.044 0.000 2.407 204 V HA 0.730 4.844 4.120 -0.010 0.000 0.291 204 V C 0.204 176.237 176.094 -0.101 0.000 1.018 204 V CA -0.286 61.971 62.300 -0.071 0.000 0.842 204 V CB 1.639 33.398 31.823 -0.106 0.000 0.996 204 V HN 0.333 nan 8.190 nan 0.000 0.426 205 S N 2.783 118.418 115.700 -0.108 0.000 2.621 205 S HA 0.867 5.331 4.470 -0.010 0.000 0.302 205 S C -0.142 174.311 174.600 -0.245 0.000 1.093 205 S CA -0.647 57.432 58.200 -0.202 0.000 1.017 205 S CB 1.947 65.017 63.200 -0.216 0.000 1.077 205 S HN 1.011 nan 8.310 nan 0.000 0.517 206 S N 0.849 116.304 115.700 -0.408 0.000 2.536 206 S HA 0.758 5.222 4.470 -0.010 0.000 0.271 206 S C -1.695 172.616 174.600 -0.482 0.000 1.134 206 S CA -0.783 57.233 58.200 -0.306 0.000 0.897 206 S CB 0.509 63.595 63.200 -0.191 0.000 1.094 206 S HN 0.413 nan 8.310 nan 0.000 0.473 207 F N 1.768 121.712 119.950 -0.010 0.000 2.449 207 F HA 0.817 5.338 4.527 -0.010 0.000 0.342 207 F C 0.583 176.390 175.800 0.011 0.000 1.127 207 F CA -0.386 57.616 58.000 0.003 0.000 0.975 207 F CB 2.039 41.043 39.000 0.008 0.000 1.146 207 F HN 0.999 nan 8.300 nan 0.000 0.444 208 A N 1.868 124.779 122.820 0.151 0.000 2.387 208 A HA 0.919 5.233 4.320 -0.010 0.000 0.303 208 A C -0.598 177.049 177.584 0.106 0.000 1.145 208 A CA -0.683 51.418 52.037 0.108 0.000 0.801 208 A CB 2.049 21.086 19.000 0.061 0.000 1.342 208 A HN 0.633 nan 8.150 nan 0.000 0.440 209 T N -0.663 113.948 114.554 0.095 0.000 2.821 209 T HA 0.495 4.839 4.350 -0.010 0.000 0.306 209 T C -1.757 173.001 174.700 0.096 0.000 1.313 209 T CA -0.375 61.778 62.100 0.088 0.000 1.012 209 T CB 1.026 69.944 68.868 0.084 0.000 1.298 209 T HN 1.127 nan 8.240 nan 0.000 0.502 210 L N 3.270 124.554 121.223 0.102 0.000 2.350 210 L HA 0.673 5.007 4.340 -0.010 0.000 0.275 210 L C -1.160 175.796 176.870 0.142 0.000 1.099 210 L CA -0.285 54.638 54.840 0.138 0.000 0.808 210 L CB 0.546 42.696 42.059 0.151 0.000 1.149 210 L HN 0.590 nan 8.230 nan 0.000 0.442 211 L N 4.630 125.955 121.223 0.171 0.000 2.318 211 L HA 0.331 4.665 4.340 -0.010 0.000 0.277 211 L C -0.727 176.207 176.870 0.107 0.000 1.008 211 L CA -0.584 54.326 54.840 0.117 0.000 0.846 211 L CB 1.285 43.397 42.059 0.088 0.000 1.220 211 L HN 0.562 nan 8.230 nan 0.000 0.423 212 D N 2.950 123.365 120.400 0.026 0.000 2.522 212 D HA 0.113 4.747 4.640 -0.010 0.000 0.218 212 D C 0.543 176.745 176.300 -0.163 0.000 1.149 212 D CA -0.116 53.783 54.000 -0.168 0.000 0.981 212 D CB 0.635 41.372 40.800 -0.104 0.000 1.041 212 D HN 0.543 nan 8.370 nan 0.000 0.518 213 T N 0.012 114.476 114.554 -0.149 0.000 2.824 213 T HA 0.149 4.493 4.350 -0.010 0.000 0.277 213 T C 1.493 176.139 174.700 -0.090 0.000 0.975 213 T CA -0.549 61.485 62.100 -0.111 0.000 0.966 213 T CB 0.511 69.258 68.868 -0.202 0.000 1.054 213 T HN 0.368 nan 8.240 nan 0.000 0.533 214 Y N 0.051 120.295 120.300 -0.093 0.000 2.571 214 Y HA 0.240 4.785 4.550 -0.009 0.000 0.294 214 Y C 1.472 177.347 175.900 -0.042 0.000 1.141 214 Y CA 0.103 58.159 58.100 -0.072 0.000 1.308 214 Y CB -0.460 37.965 38.460 -0.060 0.000 1.002 214 Y HN 0.307 nan 8.280 nan 0.000 0.551 215 L N 0.368 121.299 121.223 -0.486 0.000 2.307 215 L HA 0.431 4.765 4.340 -0.010 0.000 0.211 215 L C 1.315 178.174 176.870 -0.017 0.000 1.099 215 L CA 0.789 55.450 54.840 -0.297 0.000 0.816 215 L CB -0.509 41.316 42.059 -0.389 0.000 0.952 215 L HN 0.629 nan 8.230 nan 0.000 0.455 216 G N -2.893 105.910 108.800 0.005 0.000 2.491 216 G HA2 0.035 3.989 3.960 -0.010 0.000 0.183 216 G HA3 0.035 3.989 3.960 -0.010 0.000 0.183 216 G C -1.684 173.154 174.900 -0.103 0.000 1.221 216 G CA -0.711 44.378 45.100 -0.019 0.000 0.996 216 G HN -0.171 nan 8.290 nan 0.000 0.474 217 Y N 0.122 120.443 120.300 0.035 0.000 2.377 217 Y HA 0.791 5.335 4.550 -0.010 0.000 0.339 217 Y C -0.285 175.577 175.900 -0.064 0.000 1.011 217 Y CA -0.343 57.787 58.100 0.050 0.000 1.093 217 Y CB 1.944 40.391 38.460 -0.021 0.000 1.201 217 Y HN 0.542 nan 8.280 nan 0.000 0.455 218 Y N -0.196 120.185 120.300 0.135 0.000 2.638 218 Y HA 0.536 5.079 4.550 -0.010 0.000 0.339 218 Y C -0.435 175.518 175.900 0.088 0.000 1.084 218 Y CA -1.348 56.805 58.100 0.088 0.000 1.068 218 Y CB 2.293 40.776 38.460 0.037 0.000 1.294 218 Y HN 0.474 nan 8.280 nan 0.000 0.480 219 S N 1.887 117.722 115.700 0.225 0.000 2.449 219 S HA 0.635 5.099 4.470 -0.010 0.000 0.310 219 S C -1.511 173.175 174.600 0.144 0.000 1.096 219 S CA -0.655 57.635 58.200 0.149 0.000 1.095 219 S CB 1.357 64.617 63.200 0.099 0.000 1.007 219 S HN 0.539 nan 8.310 nan 0.000 0.474 220 L N 3.425 124.720 121.223 0.121 0.000 2.298 220 L HA 0.889 5.223 4.340 -0.010 0.000 0.284 220 L C -0.417 176.515 176.870 0.103 0.000 1.013 220 L CA -0.440 54.465 54.840 0.109 0.000 0.824 220 L CB 0.773 42.889 42.059 0.096 0.000 1.221 220 L HN 1.039 nan 8.230 nan 0.000 0.418 221 A N 5.368 128.251 122.820 0.105 0.000 2.498 221 A HA 0.838 5.152 4.320 -0.010 0.000 0.298 221 A C -1.314 176.340 177.584 0.116 0.000 1.075 221 A CA -0.628 51.471 52.037 0.103 0.000 0.714 221 A CB 1.315 20.354 19.000 0.064 0.000 1.299 221 A HN 0.501 nan 8.150 nan 0.000 0.407 222 I N 1.985 122.639 120.570 0.140 0.000 2.321 222 I HA 0.356 4.521 4.170 -0.010 0.000 0.291 222 I C -0.361 175.834 176.117 0.129 0.000 0.998 222 I CA -0.539 60.850 61.300 0.148 0.000 1.227 222 I CB 0.901 39.005 38.000 0.174 0.000 1.368 222 I HN 0.261 nan 8.210 nan 0.000 0.466 223 V N 8.179 128.149 119.914 0.093 0.000 2.398 223 V HA 0.607 4.721 4.120 -0.010 0.000 0.286 223 V C 0.231 176.361 176.094 0.059 0.000 1.026 223 V CA -0.475 61.836 62.300 0.019 0.000 0.868 223 V CB 1.429 33.223 31.823 -0.047 0.000 0.982 223 V HN 0.833 nan 8.190 nan 0.000 0.443 224 M N 4.653 124.276 119.600 0.039 0.000 2.721 224 M HA 0.719 5.194 4.480 -0.010 0.000 0.271 224 M C -3.221 173.098 176.300 0.032 0.000 1.259 224 M CA -2.134 53.203 55.300 0.061 0.000 0.835 224 M CB 2.560 35.229 32.600 0.116 0.000 1.689 224 M HN 0.186 nan 8.290 nan 0.000 0.470 225 P HA 0.296 nan 4.420 nan 0.000 0.276 225 P C -0.002 177.319 177.300 0.035 0.000 1.264 225 P CA -0.058 63.056 63.100 0.023 0.000 0.769 225 P CB 1.070 32.785 31.700 0.025 0.000 0.840 226 S N 1.638 117.351 115.700 0.020 0.000 2.423 226 S HA -0.234 4.230 4.470 -0.010 0.000 0.238 226 S C 2.000 176.626 174.600 0.043 0.000 1.028 226 S CA 1.800 60.019 58.200 0.031 0.000 1.000 226 S CB -0.682 62.522 63.200 0.006 0.000 0.797 226 S HN 0.612 nan 8.310 nan 0.000 0.487 227 S N 1.714 117.433 115.700 0.031 0.000 2.377 227 S HA -0.239 4.226 4.470 -0.010 0.000 0.224 227 S C 1.941 176.563 174.600 0.037 0.000 1.042 227 S CA 1.634 59.852 58.200 0.029 0.000 1.086 227 S CB -0.258 62.955 63.200 0.022 0.000 0.995 227 S HN 0.473 nan 8.310 nan 0.000 0.428 228 R N 0.576 121.101 120.500 0.042 0.000 2.148 228 R HA 0.180 4.515 4.340 -0.010 0.000 0.227 228 R C 2.545 178.882 176.300 0.062 0.000 1.103 228 R CA 1.055 57.181 56.100 0.042 0.000 0.983 228 R CB -0.574 29.749 30.300 0.040 0.000 0.874 228 R HN 0.531 nan 8.270 nan 0.000 0.451 229 A N -0.218 122.663 122.820 0.101 0.000 1.933 229 A HA -0.198 4.116 4.320 -0.010 0.000 0.218 229 A C 2.109 179.779 177.584 0.143 0.000 1.175 229 A CA 1.866 54.012 52.037 0.183 0.000 0.628 229 A CB -0.697 18.458 19.000 0.257 0.000 0.814 229 A HN 0.332 nan 8.150 nan 0.000 0.444 230 S N -0.645 115.111 115.700 0.093 0.000 2.353 230 S HA -0.207 4.257 4.470 -0.010 0.000 0.222 230 S C 2.265 176.890 174.600 0.042 0.000 1.035 230 S CA 1.841 60.081 58.200 0.067 0.000 1.025 230 S CB -0.313 62.914 63.200 0.045 0.000 0.902 230 S HN 0.512 nan 8.310 nan 0.000 0.440 231 K N 0.953 121.370 120.400 0.028 0.000 1.965 231 K HA -0.012 4.302 4.320 -0.010 0.000 0.214 231 K C 0.485 177.081 176.600 -0.008 0.000 1.046 231 K CA 1.261 57.554 56.287 0.010 0.000 0.944 231 K CB -0.708 31.797 32.500 0.008 0.000 0.726 231 K HN 0.527 nan 8.250 nan 0.000 0.441 232 Q N 0.535 120.324 119.800 -0.018 0.000 2.307 232 Q HA 0.114 4.448 4.340 -0.010 0.000 0.259 232 Q C 0.075 175.998 176.000 -0.128 0.000 0.998 232 Q CA -0.351 55.417 55.803 -0.059 0.000 0.923 232 Q CB 1.421 30.126 28.738 -0.054 0.000 1.196 232 Q HN 0.191 nan 8.270 nan 0.000 0.416 233 S N 1.780 117.388 115.700 -0.153 0.000 3.952 233 S HA -0.086 4.378 4.470 -0.010 0.000 0.211 233 S C 1.076 175.539 174.600 -0.229 0.000 1.098 233 S CA 0.264 58.309 58.200 -0.258 0.000 0.954 233 S CB -0.285 62.841 63.200 -0.123 0.000 1.222 233 S HN 0.857 nan 8.310 nan 0.000 0.585 234 D N 2.342 122.669 120.400 -0.122 0.000 2.177 234 D HA -0.211 4.423 4.640 -0.010 0.000 0.189 234 D C 1.807 178.050 176.300 -0.096 0.000 1.002 234 D CA 2.339 56.286 54.000 -0.088 0.000 0.845 234 D CB -0.426 40.343 40.800 -0.051 0.000 0.960 234 D HN 0.255 nan 8.370 nan 0.000 0.447 235 L N 0.182 121.352 121.223 -0.088 0.000 2.013 235 L HA -0.115 4.219 4.340 -0.010 0.000 0.212 235 L C 2.587 179.400 176.870 -0.095 0.000 1.073 235 L CA 1.563 56.359 54.840 -0.074 0.000 0.753 235 L CB -1.386 40.637 42.059 -0.060 0.000 0.890 235 L HN 0.260 nan 8.230 nan 0.000 0.432 236 I N -0.378 120.099 120.570 -0.154 0.000 2.226 236 I HA -0.225 3.939 4.170 -0.010 0.000 0.245 236 I C 2.629 178.647 176.117 -0.165 0.000 1.100 236 I CA 1.343 62.534 61.300 -0.183 0.000 1.374 236 I CB -0.522 37.282 38.000 -0.326 0.000 1.057 236 I HN 0.299 nan 8.210 nan 0.000 0.413 237 K N 1.262 121.542 120.400 -0.199 0.000 2.002 237 K HA -0.177 4.137 4.320 -0.010 0.000 0.209 237 K C 2.149 178.721 176.600 -0.046 0.000 1.048 237 K CA 1.393 57.614 56.287 -0.110 0.000 0.930 237 K CB -0.244 32.200 32.500 -0.094 0.000 0.714 237 K HN 0.280 nan 8.250 nan 0.000 0.438 238 K N 0.642 121.015 120.400 -0.046 0.000 2.103 238 K HA -0.162 4.152 4.320 -0.010 0.000 0.207 238 K C 2.266 178.859 176.600 -0.011 0.000 1.048 238 K CA 1.264 57.538 56.287 -0.021 0.000 0.930 238 K CB -0.211 32.276 32.500 -0.023 0.000 0.716 238 K HN 0.162 nan 8.250 nan 0.000 0.444 239 A N 1.788 124.595 122.820 -0.022 0.000 1.828 239 A HA -0.178 4.136 4.320 -0.010 0.000 0.215 239 A C 2.176 179.768 177.584 0.014 0.000 1.203 239 A CA 1.327 53.360 52.037 -0.007 0.000 0.614 239 A CB -0.939 18.051 19.000 -0.017 0.000 0.844 239 A HN 0.186 nan 8.150 nan 0.000 0.445 240 L N -0.609 120.623 121.223 0.015 0.000 2.103 240 L HA -0.273 4.061 4.340 -0.010 0.000 0.215 240 L C 2.633 179.532 176.870 0.047 0.000 1.080 240 L CA 1.457 56.322 54.840 0.042 0.000 0.764 240 L CB -0.417 41.673 42.059 0.053 0.000 0.890 240 L HN 0.438 nan 8.230 nan 0.000 0.435 241 L N -1.364 119.880 121.223 0.035 0.000 2.056 241 L HA -0.225 4.109 4.340 -0.010 0.000 0.207 241 L C 2.704 179.599 176.870 0.041 0.000 1.078 241 L CA 1.110 55.973 54.840 0.038 0.000 0.749 241 L CB -0.505 41.571 42.059 0.028 0.000 0.901 241 L HN 0.401 nan 8.230 nan 0.000 0.433 242 Q N -0.039 119.782 119.800 0.035 0.000 2.020 242 Q HA -0.203 4.131 4.340 -0.010 0.000 0.202 242 Q C 2.314 178.352 176.000 0.063 0.000 0.982 242 Q CA 2.194 58.021 55.803 0.040 0.000 0.838 242 Q CB -0.016 28.739 28.738 0.027 0.000 0.899 242 Q HN 0.425 nan 8.270 nan 0.000 0.423 243 S N 1.104 116.847 115.700 0.072 0.000 2.380 243 S HA -0.225 4.239 4.470 -0.010 0.000 0.229 243 S C 1.805 176.473 174.600 0.114 0.000 1.043 243 S CA 1.795 60.064 58.200 0.116 0.000 1.038 243 S CB -0.326 62.940 63.200 0.110 0.000 0.872 243 S HN 0.374 nan 8.310 nan 0.000 0.456 244 K N 1.201 121.648 120.400 0.078 0.000 2.009 244 K HA -0.187 4.127 4.320 -0.010 0.000 0.210 244 K C 2.196 178.828 176.600 0.054 0.000 1.049 244 K CA 1.762 58.086 56.287 0.061 0.000 0.929 244 K CB -0.408 32.127 32.500 0.058 0.000 0.714 244 K HN 0.409 nan 8.250 nan 0.000 0.440 245 L N 0.476 121.733 121.223 0.057 0.000 2.083 245 L HA -0.091 4.243 4.340 -0.010 0.000 0.209 245 L C 1.703 178.611 176.870 0.065 0.000 1.083 245 L CA 1.598 56.468 54.840 0.051 0.000 0.752 245 L CB -1.097 40.989 42.059 0.045 0.000 0.899 245 L HN 0.055 nan 8.230 nan 0.000 0.433 246 N N 1.361 120.122 118.700 0.103 0.000 2.013 246 N HA -0.146 4.588 4.740 -0.010 0.000 0.195 246 N C 2.014 177.612 175.510 0.147 0.000 1.051 246 N CA 2.256 55.409 53.050 0.172 0.000 0.851 246 N CB -0.571 38.079 38.487 0.272 0.000 1.044 246 N HN 0.440 nan 8.380 nan 0.000 0.422 247 I N 1.586 122.190 120.570 0.058 0.000 2.194 247 I HA -0.252 3.912 4.170 -0.010 0.000 0.246 247 I C 2.096 178.137 176.117 -0.127 0.000 1.093 247 I CA 1.263 62.410 61.300 -0.255 0.000 1.355 247 I CB -0.382 37.449 38.000 -0.281 0.000 1.046 247 I HN 0.182 nan 8.210 nan 0.000 0.413 248 E N 0.676 120.852 120.200 -0.039 0.000 2.085 248 E HA -0.253 4.091 4.350 -0.010 0.000 0.194 248 E C 2.260 178.858 176.600 -0.004 0.000 0.994 248 E CA 1.087 57.477 56.400 -0.016 0.000 0.801 248 E CB -0.348 29.358 29.700 0.010 0.000 0.743 248 E HN 0.460 nan 8.360 nan 0.000 0.453 249 R N 0.457 120.965 120.500 0.013 0.000 2.115 249 R HA -0.062 4.272 4.340 -0.010 0.000 0.230 249 R C 1.975 178.284 176.300 0.014 0.000 1.111 249 R CA 1.211 57.323 56.100 0.020 0.000 0.976 249 R CB -0.021 30.302 30.300 0.039 0.000 0.870 249 R HN 0.087 nan 8.270 nan 0.000 0.445 250 A N -0.150 122.675 122.820 0.007 0.000 2.081 250 A HA 0.112 4.426 4.320 -0.010 0.000 0.214 250 A C 1.650 179.227 177.584 -0.012 0.000 1.158 250 A CA 0.609 52.649 52.037 0.004 0.000 0.724 250 A CB 0.276 19.300 19.000 0.041 0.000 0.826 250 A HN 0.432 nan 8.150 nan 0.000 0.463 251 I N -2.475 118.088 120.570 -0.011 0.000 4.661 251 I HA 0.192 4.356 4.170 -0.010 0.000 0.372 251 I C 1.052 177.259 176.117 0.150 0.000 1.209 251 I CA -0.000 61.353 61.300 0.089 0.000 1.313 251 I CB 0.254 38.258 38.000 0.007 0.000 1.949 251 I HN 0.287 nan 8.210 nan 0.000 0.651 252 G N 1.637 110.465 108.800 0.047 0.000 2.583 252 G HA2 0.368 4.322 3.960 -0.010 0.000 0.275 252 G HA3 0.368 4.322 3.960 -0.010 0.000 0.275 252 G C -0.191 174.745 174.900 0.061 0.000 1.342 252 G CA -0.201 44.920 45.100 0.035 0.000 1.030 252 G HN 0.340 nan 8.290 nan 0.000 0.520 253 R N 0.000 120.514 120.500 0.024 0.000 2.786 253 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 253 R CA 0.000 56.109 56.100 0.015 0.000 0.921 253 R CB 0.000 30.319 30.300 0.031 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535