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 1vyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIED 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 F N 4.268 124.146 119.950 -0.119 0.000 2.444 2 F HA 0.783 5.310 4.527 -0.000 0.000 0.342 2 F C -0.885 174.788 175.800 -0.213 0.000 1.121 2 F CA -0.401 57.488 58.000 -0.185 0.000 0.997 2 F CB 1.136 40.036 39.000 -0.168 0.000 1.130 2 F HN 0.677 nan 8.300 nan 0.000 0.454 3 E N 4.489 124.083 120.200 -1.011 0.000 2.278 3 E HA 0.717 5.067 4.350 -0.000 0.000 0.272 3 E C -2.018 173.951 176.600 -1.052 0.000 0.890 3 E CA -0.786 55.023 56.400 -0.986 0.000 0.770 3 E CB 1.678 31.102 29.700 -0.460 0.000 1.212 3 E HN 0.880 nan 8.360 nan 0.000 0.415 4 A N 4.508 126.752 122.820 -0.959 0.000 2.353 4 A HA 0.647 4.966 4.320 -0.000 0.000 0.299 4 A C -0.916 176.575 177.584 -0.155 0.000 1.089 4 A CA -0.806 50.880 52.037 -0.584 0.000 0.736 4 A CB 0.871 19.456 19.000 -0.692 0.000 1.195 4 A HN 0.681 nan 8.150 nan 0.000 0.447 5 R N 2.374 122.898 120.500 0.040 0.000 2.589 5 R HA 0.829 5.169 4.340 -0.000 0.000 0.293 5 R C -1.872 174.600 176.300 0.288 0.000 0.963 5 R CA -0.565 55.618 56.100 0.139 0.000 0.905 5 R CB 1.167 31.505 30.300 0.063 0.000 1.144 5 R HN 0.523 nan 8.270 nan 0.000 0.459 6 L N 4.413 125.777 121.223 0.236 0.000 2.325 6 L HA 0.330 4.670 4.340 -0.000 0.000 0.281 6 L C 0.734 177.657 176.870 0.089 0.000 1.004 6 L CA -0.785 54.145 54.840 0.150 0.000 0.823 6 L CB 2.310 44.435 42.059 0.109 0.000 1.236 6 L HN 0.690 nan 8.230 nan 0.000 0.415 7 V N 1.907 121.856 119.914 0.059 0.000 2.515 7 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 7 V C 1.129 177.239 176.094 0.027 0.000 1.058 7 V CA 1.422 63.748 62.300 0.043 0.000 1.064 7 V CB -0.286 31.557 31.823 0.033 0.000 0.675 7 V HN 0.738 nan 8.190 nan 0.000 0.461 8 Q N -0.024 119.783 119.800 0.012 0.000 2.706 8 Q HA 0.293 4.633 4.340 -0.000 0.000 0.250 8 Q C 1.105 177.100 176.000 -0.007 0.000 1.120 8 Q CA 0.054 55.854 55.803 -0.005 0.000 0.972 8 Q CB 0.996 29.724 28.738 -0.018 0.000 1.173 8 Q HN 0.473 nan 8.270 nan 0.000 0.522 9 G N 0.491 109.292 108.800 0.000 0.000 2.712 9 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 9 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 9 G C 1.238 176.125 174.900 -0.022 0.000 1.142 9 G CA 0.383 45.488 45.100 0.008 0.000 0.789 9 G HN 0.536 nan 8.290 nan 0.000 0.535 10 S N 1.149 116.828 115.700 -0.035 0.000 2.390 10 S HA -0.267 4.203 4.470 -0.000 0.000 0.234 10 S C 2.176 176.765 174.600 -0.018 0.000 1.063 10 S CA 1.533 59.711 58.200 -0.036 0.000 1.108 10 S CB -0.354 62.829 63.200 -0.028 0.000 0.975 10 S HN 0.442 nan 8.310 nan 0.000 0.442 11 I N 1.046 121.608 120.570 -0.013 0.000 2.194 11 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 11 I C 2.233 178.369 176.117 0.031 0.000 1.093 11 I CA 1.213 62.510 61.300 -0.004 0.000 1.355 11 I CB -0.388 37.593 38.000 -0.032 0.000 1.046 11 I HN 0.226 nan 8.210 nan 0.000 0.413 12 L N 0.285 121.540 121.223 0.052 0.000 2.093 12 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 12 L C 2.669 179.590 176.870 0.083 0.000 1.085 12 L CA 1.262 56.169 54.840 0.112 0.000 0.755 12 L CB -0.429 41.718 42.059 0.146 0.000 0.904 12 L HN 0.191 nan 8.230 nan 0.000 0.435 13 K N 0.250 120.664 120.400 0.022 0.000 2.002 13 K HA -0.170 4.149 4.320 -0.000 0.000 0.209 13 K C 2.001 178.614 176.600 0.022 0.000 1.048 13 K CA 1.220 57.507 56.287 -0.001 0.000 0.930 13 K CB -0.322 32.149 32.500 -0.050 0.000 0.714 13 K HN 0.330 nan 8.250 nan 0.000 0.438 14 K N 0.971 121.379 120.400 0.013 0.000 2.089 14 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 14 K C 2.267 178.886 176.600 0.033 0.000 1.048 14 K CA 1.493 57.788 56.287 0.013 0.000 0.926 14 K CB -0.496 32.003 32.500 -0.001 0.000 0.714 14 K HN -0.057 nan 8.250 nan 0.000 0.448 15 V N 1.947 121.894 119.914 0.055 0.000 2.295 15 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 15 V C 2.328 178.484 176.094 0.102 0.000 1.049 15 V CA 1.400 63.743 62.300 0.072 0.000 1.024 15 V CB -0.364 31.524 31.823 0.108 0.000 0.648 15 V HN 0.294 nan 8.190 nan 0.000 0.447 16 L N -0.240 121.061 121.223 0.130 0.000 2.141 16 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 16 L C 2.606 179.539 176.870 0.105 0.000 1.094 16 L CA 1.689 56.618 54.840 0.148 0.000 0.763 16 L CB -1.166 40.982 42.059 0.149 0.000 0.908 16 L HN 0.427 nan 8.230 nan 0.000 0.437 17 E N -0.160 120.085 120.200 0.075 0.000 2.204 17 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 17 E C 2.049 178.702 176.600 0.087 0.000 0.989 17 E CA 1.015 57.455 56.400 0.066 0.000 0.824 17 E CB 0.083 29.805 29.700 0.037 0.000 0.756 17 E HN 0.375 nan 8.360 nan 0.000 0.477 18 A N 0.168 123.045 122.820 0.094 0.000 2.208 18 A HA 0.073 4.393 4.320 -0.000 0.000 0.209 18 A C 2.013 179.734 177.584 0.229 0.000 1.161 18 A CA 0.470 52.590 52.037 0.139 0.000 0.782 18 A CB -0.003 19.063 19.000 0.109 0.000 0.816 18 A HN 0.130 nan 8.150 nan 0.000 0.477 19 L N -1.404 119.915 121.223 0.160 0.000 2.600 19 L HA 0.034 4.373 4.340 -0.000 0.000 0.213 19 L C 2.372 179.311 176.870 0.114 0.000 1.045 19 L CA 0.918 55.842 54.840 0.140 0.000 0.863 19 L CB -0.241 41.870 42.059 0.086 0.000 1.189 19 L HN 0.473 nan 8.230 nan 0.000 0.484 20 K N 0.108 120.573 120.400 0.110 0.000 2.113 20 K HA -0.204 4.115 4.320 -0.000 0.000 0.208 20 K C 1.090 177.732 176.600 0.070 0.000 1.047 20 K CA 2.056 58.397 56.287 0.091 0.000 0.928 20 K CB -0.209 32.344 32.500 0.087 0.000 0.716 20 K HN 0.180 nan 8.250 nan 0.000 0.446 21 D N 0.557 121.012 120.400 0.091 0.000 2.213 21 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 21 D C 1.903 178.084 176.300 -0.198 0.000 0.961 21 D CA 0.630 54.682 54.000 0.087 0.000 0.853 21 D CB -0.059 40.926 40.800 0.308 0.000 0.967 21 D HN 0.155 nan 8.370 nan 0.000 0.496 22 L N 0.725 121.823 121.223 -0.209 0.000 2.072 22 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 22 L C 0.872 177.645 176.870 -0.162 0.000 1.079 22 L CA 1.025 55.638 54.840 -0.377 0.000 0.752 22 L CB 0.047 42.104 42.059 -0.002 0.000 0.906 22 L HN 0.004 nan 8.230 nan 0.000 0.436 23 I N -4.192 116.356 120.570 -0.037 0.000 2.934 23 I HA 0.361 4.530 4.170 -0.000 0.000 0.306 23 I C -0.244 175.889 176.117 0.027 0.000 1.110 23 I CA -0.670 60.631 61.300 0.002 0.000 1.019 23 I CB 1.992 40.005 38.000 0.021 0.000 1.227 23 I HN 0.051 nan 8.210 nan 0.000 0.434 24 N N 2.126 120.849 118.700 0.038 0.000 2.445 24 N HA 0.125 4.865 4.740 -0.000 0.000 0.204 24 N C -0.646 174.906 175.510 0.070 0.000 1.098 24 N CA -0.148 52.933 53.050 0.052 0.000 0.859 24 N CB 0.774 39.286 38.487 0.042 0.000 1.249 24 N HN 0.720 nan 8.380 nan 0.000 0.462 25 E N 0.955 121.195 120.200 0.068 0.000 2.277 25 E HA 0.833 5.183 4.350 -0.000 0.000 0.266 25 E C -1.169 175.481 176.600 0.082 0.000 0.901 25 E CA -1.113 55.337 56.400 0.084 0.000 0.782 25 E CB 2.519 32.261 29.700 0.069 0.000 1.228 25 E HN 0.235 nan 8.360 nan 0.000 0.424 26 A N 0.500 123.392 122.820 0.120 0.000 2.597 26 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 26 A C -1.419 176.260 177.584 0.159 0.000 1.057 26 A CA -0.887 51.198 52.037 0.079 0.000 0.674 26 A CB 1.238 20.233 19.000 -0.008 0.000 1.278 26 A HN 0.854 nan 8.150 nan 0.000 0.416 27 C N 1.258 120.599 119.300 0.069 0.000 2.307 27 C HA 0.783 5.243 4.460 -0.000 0.000 0.340 27 C C -1.103 173.940 174.990 0.089 0.000 1.275 27 C CA -0.579 58.509 59.018 0.117 0.000 1.811 27 C CB -1.055 26.715 27.740 0.051 0.000 2.372 27 C HN 0.605 nan 8.230 nan 0.000 0.531 28 W N 5.280 126.553 121.300 -0.045 0.000 2.311 28 W HA 0.327 4.987 4.660 -0.000 0.000 0.317 28 W C 0.020 176.483 176.519 -0.093 0.000 1.065 28 W CA -0.350 56.959 57.345 -0.060 0.000 1.364 28 W CB 0.513 29.939 29.460 -0.056 0.000 1.233 28 W HN 0.606 nan 8.180 nan 0.000 0.409 29 D N 4.581 125.016 120.400 0.058 0.000 2.352 29 D HA 0.158 4.798 4.640 -0.000 0.000 0.245 29 D C -0.166 176.123 176.300 -0.018 0.000 1.224 29 D CA 0.139 54.139 54.000 0.000 0.000 0.879 29 D CB 0.932 41.717 40.800 -0.025 0.000 1.057 29 D HN 0.134 nan 8.370 nan 0.000 0.491 30 I N 1.950 122.467 120.570 -0.088 0.000 2.331 30 I HA 0.134 4.303 4.170 -0.000 0.000 0.292 30 I C 0.827 176.909 176.117 -0.058 0.000 0.998 30 I CA -0.017 61.194 61.300 -0.148 0.000 1.267 30 I CB 1.356 39.037 38.000 -0.530 0.000 1.386 30 I HN 0.248 nan 8.210 nan 0.000 0.476 31 S N 2.327 118.050 115.700 0.038 0.000 2.794 31 S HA 0.435 4.905 4.470 -0.000 0.000 0.299 31 S C 0.496 175.205 174.600 0.181 0.000 1.179 31 S CA -0.481 57.763 58.200 0.074 0.000 0.838 31 S CB 1.340 64.560 63.200 0.034 0.000 1.206 31 S HN 0.400 nan 8.310 nan 0.000 0.523 32 S N 1.215 117.006 115.700 0.151 0.000 2.481 32 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 32 S C 1.829 176.456 174.600 0.045 0.000 0.996 32 S CA 0.925 59.242 58.200 0.195 0.000 0.942 32 S CB -0.542 62.736 63.200 0.129 0.000 0.768 32 S HN 0.956 nan 8.310 nan 0.000 0.520 33 S N 0.736 116.433 115.700 -0.005 0.000 2.522 33 S HA 0.455 4.925 4.470 -0.000 0.000 0.227 33 S C 1.123 175.621 174.600 -0.170 0.000 0.986 33 S CA 0.496 58.654 58.200 -0.069 0.000 0.929 33 S CB -0.034 63.148 63.200 -0.030 0.000 0.769 33 S HN 0.750 nan 8.310 nan 0.000 0.529 34 G N -0.080 108.599 108.800 -0.202 0.000 2.225 34 G HA2 0.151 4.110 3.960 -0.000 0.000 0.203 34 G HA3 0.151 4.110 3.960 -0.000 0.000 0.203 34 G C -1.393 173.524 174.900 0.027 0.000 1.335 34 G CA -0.364 44.574 45.100 -0.271 0.000 1.183 34 G HN 0.685 nan 8.290 nan 0.000 0.488 35 V N 1.283 121.248 119.914 0.085 0.000 2.495 35 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 35 V C -0.348 175.759 176.094 0.022 0.000 1.031 35 V CA -0.669 61.709 62.300 0.131 0.000 0.871 35 V CB 1.601 33.611 31.823 0.312 0.000 0.988 35 V HN 0.713 nan 8.190 nan 0.000 0.432 36 N N 3.263 121.944 118.700 -0.032 0.000 2.260 36 N HA 0.775 5.515 4.740 -0.000 0.000 0.293 36 N C -1.579 173.814 175.510 -0.194 0.000 1.058 36 N CA -0.452 52.531 53.050 -0.113 0.000 0.824 36 N CB 2.449 40.890 38.487 -0.078 0.000 1.551 36 N HN 0.652 nan 8.380 nan 0.000 0.475 37 L N 1.561 122.618 121.223 -0.277 0.000 2.470 37 L HA 0.492 4.831 4.340 -0.000 0.000 0.268 37 L C -1.625 175.091 176.870 -0.257 0.000 0.964 37 L CA -0.288 54.335 54.840 -0.361 0.000 0.839 37 L CB 1.658 43.316 42.059 -0.669 0.000 1.276 37 L HN 0.513 nan 8.230 nan 0.000 0.403 38 Q N 3.792 123.475 119.800 -0.195 0.000 2.337 38 Q HA 0.497 4.837 4.340 -0.000 0.000 0.260 38 Q C -1.899 174.024 176.000 -0.129 0.000 0.982 38 Q CA -0.189 55.525 55.803 -0.149 0.000 0.734 38 Q CB 2.029 30.696 28.738 -0.119 0.000 1.272 38 Q HN 0.625 nan 8.270 nan 0.000 0.461 39 S N 4.067 119.695 115.700 -0.120 0.000 2.549 39 S HA 0.699 5.169 4.470 -0.000 0.000 0.280 39 S C -0.941 173.616 174.600 -0.072 0.000 1.109 39 S CA -0.574 57.571 58.200 -0.091 0.000 0.905 39 S CB 1.535 64.691 63.200 -0.073 0.000 1.081 39 S HN 0.706 nan 8.310 nan 0.000 0.477 40 M N 3.265 122.812 119.600 -0.088 0.000 2.537 40 M HA 0.358 4.838 4.480 -0.000 0.000 0.324 40 M C 0.081 176.398 176.300 0.029 0.000 1.187 40 M CA -0.840 54.418 55.300 -0.070 0.000 0.993 40 M CB 1.385 33.826 32.600 -0.264 0.000 1.666 40 M HN 0.868 nan 8.290 nan 0.000 0.461 41 D N 0.705 121.173 120.400 0.113 0.000 2.356 41 D HA 0.082 4.722 4.640 -0.000 0.000 0.258 41 D C 0.482 176.925 176.300 0.239 0.000 1.279 41 D CA -0.201 53.889 54.000 0.150 0.000 1.016 41 D CB 0.338 41.249 40.800 0.185 0.000 1.107 41 D HN 0.592 nan 8.370 nan 0.000 0.544 42 S N -0.726 115.078 115.700 0.173 0.000 2.423 42 S HA -0.138 4.332 4.470 -0.000 0.000 0.231 42 S C 1.708 176.378 174.600 0.116 0.000 1.014 42 S CA 1.058 59.344 58.200 0.143 0.000 0.965 42 S CB -0.359 62.888 63.200 0.079 0.000 0.785 42 S HN 0.630 nan 8.310 nan 0.000 0.495 43 S N 0.078 115.888 115.700 0.183 0.000 2.572 43 S HA 0.211 4.681 4.470 -0.000 0.000 0.228 43 S C 0.103 174.808 174.600 0.175 0.000 0.963 43 S CA -0.548 57.724 58.200 0.119 0.000 0.939 43 S CB -0.917 62.398 63.200 0.191 0.000 0.804 43 S HN 0.614 nan 8.310 nan 0.000 0.480 44 H N -0.063 119.046 119.070 0.064 0.000 2.557 44 H HA -0.117 4.439 4.556 -0.000 0.000 0.319 44 H C 0.362 175.698 175.328 0.012 0.000 1.102 44 H CA 0.276 56.346 56.048 0.037 0.000 1.126 44 H CB -1.512 28.267 29.762 0.027 0.000 1.498 44 H HN 0.380 nan 8.280 nan 0.000 0.411 45 V N -0.520 119.446 119.914 0.087 0.000 3.085 45 V HA -0.008 4.112 4.120 -0.000 0.000 0.245 45 V C 1.116 177.163 176.094 -0.078 0.000 1.114 45 V CA 1.313 63.562 62.300 -0.084 0.000 1.108 45 V CB 1.015 32.591 31.823 -0.411 0.000 0.798 45 V HN 0.508 nan 8.190 nan 0.000 0.471 46 S N 0.351 116.052 115.700 0.002 0.000 2.536 46 S HA 0.783 5.253 4.470 -0.000 0.000 0.298 46 S C -1.085 173.607 174.600 0.154 0.000 1.083 46 S CA -0.524 57.773 58.200 0.162 0.000 0.995 46 S CB 2.517 65.952 63.200 0.392 0.000 1.058 46 S HN 0.228 nan 8.310 nan 0.000 0.488 47 L N 2.682 123.999 121.223 0.157 0.000 2.386 47 L HA 0.820 5.160 4.340 -0.000 0.000 0.271 47 L C -1.241 175.683 176.870 0.091 0.000 0.993 47 L CA -0.923 53.967 54.840 0.082 0.000 0.819 47 L CB 1.903 43.963 42.059 0.001 0.000 1.294 47 L HN 0.725 nan 8.230 nan 0.000 0.414 48 V N 5.127 125.034 119.914 -0.012 0.000 2.435 48 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 48 V C -0.734 175.275 176.094 -0.142 0.000 1.030 48 V CA -0.194 62.007 62.300 -0.165 0.000 0.881 48 V CB 1.721 33.381 31.823 -0.271 0.000 0.983 48 V HN 0.905 nan 8.190 nan 0.000 0.445 49 Q N 5.677 125.399 119.800 -0.131 0.000 2.330 49 Q HA 0.478 4.818 4.340 -0.000 0.000 0.269 49 Q C -2.037 173.846 176.000 -0.196 0.000 1.022 49 Q CA -0.794 54.937 55.803 -0.120 0.000 0.796 49 Q CB 2.030 30.775 28.738 0.012 0.000 1.271 49 Q HN 0.740 nan 8.270 nan 0.000 0.450 50 L N 3.849 124.918 121.223 -0.257 0.000 2.313 50 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 50 L C -1.257 175.441 176.870 -0.286 0.000 1.013 50 L CA 0.111 54.773 54.840 -0.296 0.000 0.816 50 L CB 1.929 43.773 42.059 -0.358 0.000 1.236 50 L HN 0.655 nan 8.230 nan 0.000 0.419 51 T N 4.166 118.509 114.554 -0.352 0.000 2.864 51 T HA 0.612 4.962 4.350 -0.000 0.000 0.299 51 T C -0.503 174.067 174.700 -0.216 0.000 1.011 51 T CA -0.446 61.474 62.100 -0.300 0.000 0.975 51 T CB 0.619 69.220 68.868 -0.446 0.000 0.962 51 T HN 0.471 nan 8.240 nan 0.000 0.448 52 L N 4.181 125.375 121.223 -0.048 0.000 2.294 52 L HA 0.556 4.896 4.340 -0.000 0.000 0.283 52 L C 0.776 177.730 176.870 0.139 0.000 1.015 52 L CA -1.175 53.705 54.840 0.068 0.000 0.831 52 L CB 1.100 43.300 42.059 0.235 0.000 1.217 52 L HN 0.590 nan 8.230 nan 0.000 0.420 53 R N 0.819 121.354 120.500 0.058 0.000 2.560 53 R HA 0.285 4.625 4.340 -0.000 0.000 0.270 53 R C 1.046 177.380 176.300 0.055 0.000 1.074 53 R CA -0.092 56.019 56.100 0.018 0.000 1.140 53 R CB 0.813 31.105 30.300 -0.013 0.000 1.073 53 R HN 0.682 nan 8.270 nan 0.000 0.527 54 S N 0.933 116.521 115.700 -0.185 0.000 2.400 54 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 54 S C 1.126 175.737 174.600 0.019 0.000 1.025 54 S CA 1.428 59.361 58.200 -0.445 0.000 0.993 54 S CB -0.242 62.440 63.200 -0.864 0.000 0.808 54 S HN 0.760 nan 8.310 nan 0.000 0.478 55 E N 1.481 121.695 120.200 0.023 0.000 2.358 55 E HA 0.164 4.513 4.350 -0.000 0.000 0.195 55 E C 2.087 178.730 176.600 0.072 0.000 1.010 55 E CA 0.632 57.067 56.400 0.057 0.000 0.856 55 E CB -0.712 29.003 29.700 0.026 0.000 0.795 55 E HN 0.679 nan 8.360 nan 0.000 0.504 56 G N 0.299 109.130 108.800 0.052 0.000 2.484 56 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.218 56 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.218 56 G C 0.129 174.952 174.900 -0.128 0.000 1.130 56 G CA -0.033 45.025 45.100 -0.070 0.000 0.784 56 G HN 0.056 nan 8.290 nan 0.000 0.543 57 F N 0.945 120.940 119.950 0.074 0.000 2.389 57 F HA 0.258 4.785 4.527 -0.000 0.000 0.337 57 F C 1.340 177.199 175.800 0.099 0.000 1.112 57 F CA -0.767 57.308 58.000 0.126 0.000 1.192 57 F CB 1.006 40.159 39.000 0.254 0.000 1.185 57 F HN -0.030 nan 8.300 nan 0.000 0.552 58 D N 0.412 120.949 120.400 0.227 0.000 2.264 58 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 58 D C 0.171 176.573 176.300 0.169 0.000 0.966 58 D CA 1.342 55.435 54.000 0.156 0.000 0.864 58 D CB 0.180 41.042 40.800 0.104 0.000 0.933 58 D HN 0.367 nan 8.370 nan 0.000 0.499 59 T N -0.381 114.308 114.554 0.225 0.000 3.295 59 T HA 0.294 4.643 4.350 -0.000 0.000 0.331 59 T C -1.626 173.160 174.700 0.144 0.000 1.142 59 T CA -0.581 61.604 62.100 0.141 0.000 1.078 59 T CB 1.842 70.742 68.868 0.053 0.000 1.150 59 T HN -0.083 nan 8.240 nan 0.000 0.465 60 Y N 2.301 122.604 120.300 0.006 0.000 2.562 60 Y HA 0.775 5.325 4.550 -0.000 0.000 0.345 60 Y C -0.665 175.211 175.900 -0.040 0.000 1.045 60 Y CA -0.988 57.079 58.100 -0.056 0.000 1.028 60 Y CB 1.665 40.126 38.460 0.002 0.000 1.297 60 Y HN 0.724 nan 8.280 nan 0.000 0.463 61 R N 3.996 124.214 120.500 -0.470 0.000 3.321 61 R HA 0.470 4.810 4.340 -0.000 0.000 0.285 61 R C -2.584 173.595 176.300 -0.201 0.000 1.149 61 R CA -0.380 55.600 56.100 -0.200 0.000 1.191 61 R CB 0.366 30.554 30.300 -0.186 0.000 1.276 61 R HN 0.807 nan 8.270 nan 0.000 0.429 62 C N 5.823 125.131 119.300 0.013 0.000 2.978 62 C HA 0.387 4.847 4.460 -0.000 0.000 0.274 62 C C 0.730 175.766 174.990 0.077 0.000 1.087 62 C CA -0.601 58.477 59.018 0.100 0.000 1.453 62 C CB 0.288 28.146 27.740 0.196 0.000 1.838 62 C HN 0.979 nan 8.230 nan 0.000 0.470 63 D N 1.922 122.351 120.400 0.049 0.000 2.087 63 D HA -0.106 4.534 4.640 -0.000 0.000 0.192 63 D C 0.980 177.301 176.300 0.035 0.000 0.993 63 D CA 1.376 55.396 54.000 0.034 0.000 0.828 63 D CB 0.146 40.958 40.800 0.019 0.000 0.968 63 D HN 0.660 nan 8.370 nan 0.000 0.448 64 R N 0.562 121.081 120.500 0.031 0.000 2.561 64 R HA 0.243 4.583 4.340 -0.000 0.000 0.297 64 R C -0.786 175.520 176.300 0.010 0.000 0.969 64 R CA -0.499 55.613 56.100 0.019 0.000 0.879 64 R CB 1.031 31.338 30.300 0.012 0.000 1.178 64 R HN -0.112 nan 8.270 nan 0.000 0.445 65 N N 3.143 121.846 118.700 0.005 0.000 2.353 65 N HA 0.019 4.759 4.740 -0.000 0.000 0.248 65 N C -0.865 174.625 175.510 -0.033 0.000 1.240 65 N CA 0.446 53.489 53.050 -0.013 0.000 0.862 65 N CB 0.519 39.003 38.487 -0.005 0.000 1.086 65 N HN 0.284 nan 8.380 nan 0.000 0.453 66 L N 1.111 122.295 121.223 -0.066 0.000 2.370 66 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 66 L C -0.608 176.228 176.870 -0.056 0.000 1.002 66 L CA -0.674 54.122 54.840 -0.073 0.000 0.818 66 L CB 1.991 43.967 42.059 -0.137 0.000 1.325 66 L HN 0.525 nan 8.230 nan 0.000 0.418 67 A N 4.520 127.322 122.820 -0.029 0.000 2.431 67 A HA 0.721 5.041 4.320 -0.000 0.000 0.318 67 A C -0.463 177.127 177.584 0.009 0.000 1.330 67 A CA -0.544 51.491 52.037 -0.004 0.000 0.804 67 A CB 0.384 19.384 19.000 0.000 0.000 1.135 67 A HN 0.659 nan 8.150 nan 0.000 0.483 68 M N 1.770 121.384 119.600 0.023 0.000 2.264 68 M HA 0.714 5.194 4.480 -0.000 0.000 0.352 68 M C 0.226 176.578 176.300 0.086 0.000 1.173 68 M CA -0.437 54.877 55.300 0.024 0.000 1.075 68 M CB 1.630 34.212 32.600 -0.031 0.000 1.621 68 M HN 0.442 nan 8.290 nan 0.000 0.457 69 G N 1.919 110.756 108.800 0.061 0.000 2.416 69 G HA2 0.642 4.602 3.960 -0.000 0.000 0.324 69 G HA3 0.642 4.602 3.960 -0.000 0.000 0.324 69 G C -1.325 173.620 174.900 0.074 0.000 1.194 69 G CA -0.620 44.535 45.100 0.090 0.000 0.922 69 G HN 0.624 nan 8.290 nan 0.000 0.467 70 V N 2.962 122.950 119.914 0.123 0.000 2.623 70 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 70 V C -0.411 175.748 176.094 0.109 0.000 1.054 70 V CA -1.389 60.960 62.300 0.082 0.000 0.882 70 V CB 1.881 33.748 31.823 0.074 0.000 1.002 70 V HN 0.782 nan 8.190 nan 0.000 0.424 71 N N 4.385 123.124 118.700 0.065 0.000 2.431 71 N HA 0.184 4.924 4.740 -0.000 0.000 0.265 71 N C 0.827 176.387 175.510 0.083 0.000 1.184 71 N CA 0.029 53.121 53.050 0.069 0.000 0.943 71 N CB 1.196 39.711 38.487 0.046 0.000 1.080 71 N HN 0.696 nan 8.380 nan 0.000 0.477 72 L N 2.504 123.795 121.223 0.113 0.000 2.240 72 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 72 L C 1.888 178.815 176.870 0.096 0.000 1.106 72 L CA 0.805 55.730 54.840 0.142 0.000 0.793 72 L CB -0.433 41.725 42.059 0.164 0.000 0.927 72 L HN 0.496 nan 8.230 nan 0.000 0.446 73 T N -0.614 113.983 114.554 0.072 0.000 2.777 73 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 73 T C 2.190 176.915 174.700 0.042 0.000 1.040 73 T CA 1.550 63.683 62.100 0.055 0.000 1.141 73 T CB -0.024 68.873 68.868 0.048 0.000 0.868 73 T HN 0.252 nan 8.240 nan 0.000 0.444 74 S N 1.216 116.938 115.700 0.037 0.000 2.370 74 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 74 S C 2.048 176.655 174.600 0.013 0.000 1.033 74 S CA 1.232 59.446 58.200 0.023 0.000 1.011 74 S CB -0.381 62.831 63.200 0.020 0.000 0.852 74 S HN 0.388 nan 8.310 nan 0.000 0.457 75 M N 1.591 121.204 119.600 0.021 0.000 2.132 75 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 75 M C 2.289 178.603 176.300 0.024 0.000 1.065 75 M CA 1.604 56.909 55.300 0.008 0.000 1.122 75 M CB -0.335 32.269 32.600 0.007 0.000 1.365 75 M HN 0.478 nan 8.290 nan 0.000 0.411 76 S N -0.253 115.473 115.700 0.043 0.000 2.399 76 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 76 S C 1.812 176.414 174.600 0.004 0.000 1.022 76 S CA 1.088 59.309 58.200 0.035 0.000 0.983 76 S CB -0.483 62.746 63.200 0.049 0.000 0.803 76 S HN 0.479 nan 8.310 nan 0.000 0.480 77 K N 0.854 121.254 120.400 -0.000 0.000 2.057 77 K HA 0.140 4.459 4.320 -0.000 0.000 0.206 77 K C 2.023 178.586 176.600 -0.061 0.000 1.050 77 K CA 1.440 57.717 56.287 -0.016 0.000 0.935 77 K CB -0.339 32.160 32.500 -0.003 0.000 0.715 77 K HN 0.430 nan 8.250 nan 0.000 0.439 78 I N 0.907 121.427 120.570 -0.083 0.000 2.315 78 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 78 I C 2.028 178.090 176.117 -0.092 0.000 1.117 78 I CA 1.058 62.238 61.300 -0.200 0.000 1.404 78 I CB -0.076 37.820 38.000 -0.173 0.000 1.071 78 I HN 0.147 nan 8.210 nan 0.000 0.419 79 L N 0.331 121.541 121.223 -0.021 0.000 2.395 79 L HA -0.090 4.250 4.340 -0.000 0.000 0.218 79 L C 2.106 178.874 176.870 -0.170 0.000 1.130 79 L CA 0.843 55.654 54.840 -0.049 0.000 0.826 79 L CB -0.232 41.823 42.059 -0.007 0.000 0.941 79 L HN 0.167 nan 8.230 nan 0.000 0.451 80 K N -0.824 119.513 120.400 -0.106 0.000 2.486 80 K HA -0.025 4.295 4.320 -0.000 0.000 0.194 80 K C 1.450 177.988 176.600 -0.103 0.000 1.033 80 K CA 0.396 56.626 56.287 -0.095 0.000 1.004 80 K CB -0.024 32.447 32.500 -0.048 0.000 0.798 80 K HN 0.372 nan 8.250 nan 0.000 0.495 81 C N 1.133 120.361 119.300 -0.120 0.000 2.578 81 C HA 0.342 4.802 4.460 -0.000 0.000 0.285 81 C C 0.965 175.885 174.990 -0.116 0.000 1.297 81 C CA -1.003 57.989 59.018 -0.043 0.000 1.690 81 C CB -1.489 26.263 27.740 0.020 0.000 1.773 81 C HN 0.259 nan 8.230 nan 0.000 0.594 82 A N 0.690 123.234 122.820 -0.461 0.000 2.324 82 A HA 0.682 5.002 4.320 -0.000 0.000 0.330 82 A C 0.582 177.973 177.584 -0.322 0.000 1.165 82 A CA 0.061 51.665 52.037 -0.721 0.000 0.813 82 A CB 0.267 18.398 19.000 -1.448 0.000 1.197 82 A HN 0.460 nan 8.150 nan 0.000 0.484 83 G N 0.450 109.133 108.800 -0.195 0.000 2.614 83 G HA2 0.212 4.172 3.960 -0.000 0.000 0.239 83 G HA3 0.212 4.172 3.960 -0.000 0.000 0.239 83 G C 0.466 175.292 174.900 -0.123 0.000 1.240 83 G CA -0.397 44.632 45.100 -0.118 0.000 0.842 83 G HN 0.777 nan 8.290 nan 0.000 0.584 84 N N 0.040 118.692 118.700 -0.079 0.000 2.396 84 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 84 N C 1.404 176.886 175.510 -0.046 0.000 1.028 84 N CA 0.595 53.606 53.050 -0.064 0.000 0.893 84 N CB 0.314 38.775 38.487 -0.045 0.000 0.967 84 N HN 0.438 nan 8.380 nan 0.000 0.440 85 E N 0.952 121.130 120.200 -0.036 0.000 2.481 85 E HA 0.044 4.394 4.350 -0.000 0.000 0.195 85 E C -0.257 176.335 176.600 -0.013 0.000 1.047 85 E CA 0.202 56.591 56.400 -0.019 0.000 0.867 85 E CB -0.220 29.474 29.700 -0.009 0.000 0.858 85 E HN 0.255 nan 8.360 nan 0.000 0.513 86 D N 0.305 120.687 120.400 -0.030 0.000 2.382 86 D HA 0.049 4.689 4.640 -0.000 0.000 0.240 86 D C 0.425 176.739 176.300 0.023 0.000 1.146 86 D CA 0.072 54.069 54.000 -0.004 0.000 0.897 86 D CB 0.856 41.624 40.800 -0.053 0.000 1.197 86 D HN -0.063 nan 8.370 nan 0.000 0.432 87 I N 2.452 123.063 120.570 0.068 0.000 2.315 87 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 87 I C 0.262 176.472 176.117 0.155 0.000 1.006 87 I CA -0.351 61.002 61.300 0.087 0.000 1.265 87 I CB 0.436 38.482 38.000 0.077 0.000 1.387 87 I HN 0.121 nan 8.210 nan 0.000 0.475 88 I N 5.802 126.475 120.570 0.170 0.000 2.362 88 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 88 I C -0.014 176.217 176.117 0.191 0.000 0.994 88 I CA -0.191 61.273 61.300 0.273 0.000 1.158 88 I CB 1.923 40.088 38.000 0.274 0.000 1.315 88 I HN 0.511 nan 8.210 nan 0.000 0.451 89 T N 7.035 121.670 114.554 0.136 0.000 2.797 89 T HA 0.579 4.929 4.350 -0.000 0.000 0.279 89 T C -0.238 174.447 174.700 -0.026 0.000 0.991 89 T CA -0.554 61.566 62.100 0.032 0.000 0.979 89 T CB 1.320 70.175 68.868 -0.022 0.000 0.943 89 T HN 0.266 nan 8.240 nan 0.000 0.444 90 L N 3.329 124.498 121.223 -0.090 0.000 2.295 90 L HA 0.679 5.019 4.340 -0.000 0.000 0.285 90 L C 0.349 177.013 176.870 -0.343 0.000 1.035 90 L CA -0.814 53.947 54.840 -0.132 0.000 0.806 90 L CB 1.268 43.324 42.059 -0.005 0.000 1.214 90 L HN 0.399 nan 8.230 nan 0.000 0.426 91 R N 2.927 123.305 120.500 -0.203 0.000 2.651 91 R HA 0.871 5.211 4.340 -0.000 0.000 0.278 91 R C -1.986 174.292 176.300 -0.038 0.000 1.010 91 R CA -0.471 55.495 56.100 -0.224 0.000 0.896 91 R CB 2.390 32.578 30.300 -0.186 0.000 1.211 91 R HN 0.746 nan 8.270 nan 0.000 0.456 92 A N 3.400 126.247 122.820 0.044 0.000 2.540 92 A HA 0.409 4.729 4.320 -0.000 0.000 0.297 92 A C -0.985 176.642 177.584 0.070 0.000 1.056 92 A CA -0.833 51.255 52.037 0.084 0.000 0.700 92 A CB 1.514 20.606 19.000 0.154 0.000 1.280 92 A HN 0.701 nan 8.150 nan 0.000 0.398 93 E N 0.575 120.790 120.200 0.024 0.000 2.569 93 E HA 0.031 4.381 4.350 -0.000 0.000 0.258 93 E C 0.312 176.927 176.600 0.025 0.000 1.390 93 E CA -0.275 56.134 56.400 0.015 0.000 1.049 93 E CB 0.420 30.120 29.700 -0.001 0.000 1.009 93 E HN 0.646 nan 8.360 nan 0.000 0.580 94 D N 0.198 120.606 120.400 0.014 0.000 2.084 94 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 94 D C 1.287 177.589 176.300 0.004 0.000 0.990 94 D CA 1.180 55.187 54.000 0.011 0.000 0.826 94 D CB 0.178 40.982 40.800 0.006 0.000 0.971 94 D HN 0.294 nan 8.370 nan 0.000 0.453 95 N N 0.223 118.924 118.700 0.002 0.000 2.418 95 N HA 0.079 4.819 4.740 -0.000 0.000 0.199 95 N C 0.366 175.875 175.510 -0.002 0.000 1.044 95 N CA 0.720 53.770 53.050 -0.001 0.000 0.943 95 N CB -0.095 38.391 38.487 -0.002 0.000 1.154 95 N HN 0.034 nan 8.380 nan 0.000 0.467 96 A N 1.519 124.337 122.820 -0.002 0.000 1.604 96 A HA -0.208 4.112 4.320 -0.000 0.000 0.338 96 A C -0.348 177.233 177.584 -0.005 0.000 1.035 96 A CA 0.717 52.751 52.037 -0.004 0.000 1.551 96 A CB -0.790 18.208 19.000 -0.003 0.000 0.650 96 A HN 0.458 nan 8.150 nan 0.000 0.177 97 D N 1.246 121.643 120.400 -0.006 0.000 2.519 97 D HA 0.335 4.975 4.640 -0.000 0.000 0.238 97 D C 0.334 176.629 176.300 -0.009 0.000 1.192 97 D CA 1.408 55.404 54.000 -0.006 0.000 0.835 97 D CB 0.276 41.074 40.800 -0.003 0.000 0.975 97 D HN 0.559 nan 8.370 nan 0.000 0.490 98 T N 0.028 114.574 114.554 -0.012 0.000 2.916 98 T HA 0.485 4.834 4.350 -0.000 0.000 0.305 98 T C -1.747 172.941 174.700 -0.021 0.000 1.119 98 T CA -0.638 61.452 62.100 -0.017 0.000 1.008 98 T CB 1.462 70.320 68.868 -0.017 0.000 1.129 98 T HN -0.108 nan 8.240 nan 0.000 0.480 99 L N 3.220 124.423 121.223 -0.032 0.000 2.341 99 L HA 0.879 5.219 4.340 -0.000 0.000 0.278 99 L C -0.329 176.514 176.870 -0.045 0.000 1.005 99 L CA -0.437 54.380 54.840 -0.038 0.000 0.818 99 L CB 1.196 43.212 42.059 -0.072 0.000 1.259 99 L HN 0.738 nan 8.230 nan 0.000 0.418 100 A N 5.561 128.350 122.820 -0.051 0.000 2.301 100 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 100 A C -1.142 176.384 177.584 -0.097 0.000 1.185 100 A CA -0.370 51.623 52.037 -0.074 0.000 0.830 100 A CB 0.156 19.105 19.000 -0.084 0.000 1.112 100 A HN 0.615 nan 8.150 nan 0.000 0.508 101 L N 3.119 124.262 121.223 -0.134 0.000 2.305 101 L HA 0.499 4.839 4.340 -0.000 0.000 0.284 101 L C -0.360 176.265 176.870 -0.408 0.000 1.013 101 L CA -0.302 54.403 54.840 -0.224 0.000 0.819 101 L CB 1.724 43.640 42.059 -0.239 0.000 1.227 101 L HN 0.385 nan 8.230 nan 0.000 0.417 102 V N 3.668 123.409 119.914 -0.288 0.000 2.435 102 V HA 0.515 4.635 4.120 -0.000 0.000 0.290 102 V C -0.673 175.374 176.094 -0.077 0.000 1.030 102 V CA -0.423 61.730 62.300 -0.246 0.000 0.881 102 V CB 1.344 33.106 31.823 -0.102 0.000 0.983 102 V HN 0.363 nan 8.190 nan 0.000 0.445 103 F N 2.746 122.747 119.950 0.085 0.000 2.493 103 F HA 0.609 5.136 4.527 -0.000 0.000 0.329 103 F C 0.378 176.208 175.800 0.050 0.000 1.126 103 F CA -1.399 56.643 58.000 0.070 0.000 0.937 103 F CB 1.488 40.544 39.000 0.094 0.000 1.146 103 F HN 0.471 nan 8.300 nan 0.000 0.442 104 E N 1.585 121.916 120.200 0.218 0.000 2.210 104 E HA 0.675 5.025 4.350 -0.000 0.000 0.266 104 E C -0.846 175.812 176.600 0.097 0.000 0.883 104 E CA -1.283 55.192 56.400 0.125 0.000 0.761 104 E CB 2.534 32.282 29.700 0.079 0.000 1.156 104 E HN 0.644 nan 8.360 nan 0.000 0.412 105 A N 4.612 127.477 122.820 0.076 0.000 2.524 105 A HA 0.127 4.447 4.320 -0.000 0.000 0.250 105 A C -1.155 176.452 177.584 0.038 0.000 1.078 105 A CA -0.908 51.158 52.037 0.048 0.000 0.761 105 A CB -0.165 18.860 19.000 0.041 0.000 1.012 105 A HN 0.497 nan 8.150 nan 0.000 0.500 106 P HA -0.124 nan 4.420 nan 0.000 0.216 106 P C 0.264 177.575 177.300 0.020 0.000 1.153 106 P CA 1.371 64.485 63.100 0.024 0.000 0.858 106 P CB 0.161 31.872 31.700 0.018 0.000 0.789 107 N N -0.703 118.008 118.700 0.018 0.000 2.588 107 N HA 0.166 4.906 4.740 -0.000 0.000 0.298 107 N C -0.331 175.188 175.510 0.015 0.000 1.718 107 N CA 0.039 53.097 53.050 0.014 0.000 0.888 107 N CB 1.514 40.007 38.487 0.011 0.000 1.389 107 N HN 0.271 nan 8.380 nan 0.000 0.491 108 Q N 0.324 120.135 119.800 0.018 0.000 2.545 108 Q HA 0.098 4.437 4.340 -0.000 0.000 0.273 108 Q C -1.423 174.589 176.000 0.020 0.000 0.975 108 Q CA -0.421 55.392 55.803 0.018 0.000 0.876 108 Q CB 1.656 30.406 28.738 0.019 0.000 1.472 108 Q HN 0.121 nan 8.270 nan 0.000 0.389 109 E N 2.928 123.138 120.200 0.016 0.000 1.972 109 E HA 0.104 4.454 4.350 -0.000 0.000 0.292 109 E C -0.668 175.944 176.600 0.019 0.000 1.193 109 E CA 0.104 56.513 56.400 0.016 0.000 1.228 109 E CB 0.186 29.892 29.700 0.010 0.000 1.167 109 E HN 0.190 nan 8.360 nan 0.000 0.479 110 K N 1.214 121.631 120.400 0.028 0.000 2.507 110 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 110 K C -1.554 175.077 176.600 0.050 0.000 0.943 110 K CA -0.657 55.653 56.287 0.037 0.000 0.794 110 K CB 1.752 34.280 32.500 0.046 0.000 1.188 110 K HN 0.049 nan 8.250 nan 0.000 0.428 111 V N 2.578 122.517 119.914 0.042 0.000 2.569 111 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 111 V C -0.885 175.223 176.094 0.024 0.000 1.044 111 V CA -0.866 61.460 62.300 0.044 0.000 0.874 111 V CB 1.859 33.689 31.823 0.012 0.000 1.002 111 V HN 0.802 nan 8.190 nan 0.000 0.424 112 S N 3.248 118.990 115.700 0.071 0.000 2.451 112 S HA 0.559 5.029 4.470 -0.000 0.000 0.301 112 S C -0.897 173.596 174.600 -0.178 0.000 1.116 112 S CA -0.693 57.507 58.200 -0.000 0.000 1.093 112 S CB 1.073 64.468 63.200 0.326 0.000 1.017 112 S HN 0.744 nan 8.310 nan 0.000 0.482 113 D N 2.381 122.564 120.400 -0.361 0.000 2.471 113 D HA 0.294 4.934 4.640 -0.000 0.000 0.245 113 D C -1.287 174.704 176.300 -0.515 0.000 1.116 113 D CA -0.097 53.696 54.000 -0.346 0.000 0.853 113 D CB 1.231 41.893 40.800 -0.230 0.000 1.123 113 D HN 0.412 nan 8.370 nan 0.000 0.540 114 Y N 0.582 120.714 120.300 -0.280 0.000 2.393 114 Y HA 0.243 4.793 4.550 -0.000 0.000 0.341 114 Y C 0.586 176.392 175.900 -0.157 0.000 0.988 114 Y CA -0.707 57.274 58.100 -0.199 0.000 1.078 114 Y CB 2.132 40.455 38.460 -0.229 0.000 1.203 114 Y HN 0.172 nan 8.280 nan 0.000 0.453 115 E N 4.503 124.726 120.200 0.039 0.000 2.101 115 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 115 E C -1.070 175.542 176.600 0.021 0.000 0.897 115 E CA -0.614 55.787 56.400 0.003 0.000 0.744 115 E CB 0.912 30.597 29.700 -0.023 0.000 1.140 115 E HN 0.634 nan 8.360 nan 0.000 0.419 116 M N 4.567 124.170 119.600 0.004 0.000 2.084 116 M HA 0.240 4.720 4.480 -0.000 0.000 0.351 116 M C -0.555 175.738 176.300 -0.011 0.000 1.240 116 M CA -0.370 54.929 55.300 -0.002 0.000 1.083 116 M CB 0.387 32.972 32.600 -0.026 0.000 1.593 116 M HN 0.093 nan 8.290 nan 0.000 0.463 117 K N 5.227 125.626 120.400 -0.001 0.000 2.451 117 K HA 0.189 4.509 4.320 -0.000 0.000 0.280 117 K C -0.686 175.910 176.600 -0.006 0.000 1.020 117 K CA 0.175 56.461 56.287 -0.002 0.000 1.008 117 K CB 0.404 32.907 32.500 0.005 0.000 0.917 117 K HN 0.703 nan 8.250 nan 0.000 0.478 118 L N 3.235 124.453 121.223 -0.008 0.000 2.440 118 L HA 0.548 4.887 4.340 -0.000 0.000 0.262 118 L C 0.326 177.200 176.870 0.006 0.000 1.072 118 L CA -0.977 53.859 54.840 -0.007 0.000 0.798 118 L CB 0.754 42.806 42.059 -0.013 0.000 1.307 118 L HN 0.612 nan 8.230 nan 0.000 0.475 119 M N -1.165 118.444 119.600 0.015 0.000 2.572 119 M HA 0.461 4.941 4.480 -0.000 0.000 0.299 119 M C -1.422 174.891 176.300 0.023 0.000 1.205 119 M CA -0.790 54.522 55.300 0.021 0.000 0.876 119 M CB 2.178 34.794 32.600 0.027 0.000 1.728 119 M HN 0.244 nan 8.290 nan 0.000 0.458 120 D N 2.484 122.895 120.400 0.020 0.000 2.342 120 D HA 0.310 4.950 4.640 -0.000 0.000 0.260 120 D C -0.144 176.170 176.300 0.023 0.000 1.278 120 D CA 0.226 54.237 54.000 0.019 0.000 0.910 120 D CB 0.590 41.399 40.800 0.015 0.000 1.079 120 D HN 0.678 nan 8.370 nan 0.000 0.496 121 L N 1.933 123.171 121.223 0.025 0.000 2.864 121 L HA 0.145 4.484 4.340 -0.000 0.000 0.177 121 L C 0.271 177.153 176.870 0.021 0.000 1.341 121 L CA -0.231 54.626 54.840 0.028 0.000 0.892 121 L CB 0.064 42.147 42.059 0.040 0.000 1.290 121 L HN 0.358 nan 8.230 nan 0.000 0.545 122 D N -0.354 120.056 120.400 0.017 0.000 3.293 122 D HA -0.124 4.516 4.640 -0.000 0.000 0.252 122 D C 0.473 176.778 176.300 0.008 0.000 1.073 122 D CA 0.609 54.615 54.000 0.010 0.000 0.957 122 D CB -0.435 40.371 40.800 0.011 0.000 0.987 122 D HN 0.187 nan 8.370 nan 0.000 0.422 123 V N 0.149 120.064 119.914 0.001 0.000 2.300 123 V HA 0.292 4.412 4.120 -0.000 0.000 0.241 123 V C 1.048 177.132 176.094 -0.015 0.000 1.034 123 V CA 1.363 63.659 62.300 -0.007 0.000 1.021 123 V CB -0.442 31.369 31.823 -0.020 0.000 0.662 123 V HN 0.725 nan 8.190 nan 0.000 0.458 124 E N 0.515 120.702 120.200 -0.022 0.000 7.440 124 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 124 E C -0.681 175.893 176.600 -0.044 0.000 0.906 124 E CA -0.033 56.351 56.400 -0.027 0.000 1.678 124 E CB -0.803 28.885 29.700 -0.020 0.000 0.896 124 E HN 0.721 nan 8.360 nan 0.000 0.268 125 Q N 3.730 123.503 119.800 -0.045 0.000 2.274 125 Q HA 0.114 4.453 4.340 -0.000 0.000 0.280 125 Q C 0.372 176.336 176.000 -0.061 0.000 1.047 125 Q CA 0.267 56.036 55.803 -0.058 0.000 0.907 125 Q CB 0.588 29.295 28.738 -0.052 0.000 1.171 125 Q HN 0.329 nan 8.270 nan 0.000 0.381 126 L N 1.200 122.375 121.223 -0.079 0.000 2.466 126 L HA 0.387 4.726 4.340 -0.000 0.000 0.257 126 L C 0.882 177.699 176.870 -0.088 0.000 1.189 126 L CA 0.389 55.178 54.840 -0.084 0.000 0.813 126 L CB 0.540 42.533 42.059 -0.109 0.000 1.118 126 L HN 0.682 nan 8.230 nan 0.000 0.471 127 G N 0.807 109.556 108.800 -0.085 0.000 2.495 127 G HA2 0.678 4.638 3.960 -0.000 0.000 0.318 127 G HA3 0.678 4.638 3.960 -0.000 0.000 0.318 127 G C -1.181 173.659 174.900 -0.101 0.000 1.257 127 G CA -0.315 44.737 45.100 -0.080 0.000 0.962 127 G HN 0.415 nan 8.290 nan 0.000 0.483 128 I N 3.395 123.902 120.570 -0.106 0.000 2.460 128 I HA 0.240 4.410 4.170 -0.000 0.000 0.277 128 I C -1.783 174.292 176.117 -0.070 0.000 1.057 128 I CA -1.594 59.623 61.300 -0.138 0.000 1.179 128 I CB 1.721 39.600 38.000 -0.202 0.000 1.329 128 I HN 0.256 nan 8.210 nan 0.000 0.478 129 P HA -0.059 nan 4.420 nan 0.000 0.263 129 P C -0.351 176.929 177.300 -0.032 0.000 1.175 129 P CA 0.224 63.298 63.100 -0.044 0.000 0.761 129 P CB 0.756 32.428 31.700 -0.047 0.000 0.794 130 E N 2.459 122.642 120.200 -0.028 0.000 2.166 130 E HA 0.251 4.601 4.350 -0.000 0.000 0.275 130 E C -0.463 176.099 176.600 -0.063 0.000 0.941 130 E CA -0.362 56.030 56.400 -0.014 0.000 0.784 130 E CB 1.188 30.890 29.700 0.003 0.000 1.115 130 E HN 0.594 nan 8.360 nan 0.000 0.399 131 Q N 2.072 121.802 119.800 -0.117 0.000 2.832 131 Q HA 0.510 4.850 4.340 -0.000 0.000 0.331 131 Q C -1.386 174.423 176.000 -0.319 0.000 0.833 131 Q CA -1.020 54.650 55.803 -0.222 0.000 0.794 131 Q CB 1.066 29.630 28.738 -0.291 0.000 1.387 131 Q HN 0.210 nan 8.270 nan 0.000 0.508 132 E N -0.254 119.738 120.200 -0.347 0.000 2.195 132 E HA 0.494 4.844 4.350 -0.000 0.000 0.271 132 E C -1.960 174.425 176.600 -0.358 0.000 0.923 132 E CA -0.517 55.739 56.400 -0.239 0.000 0.790 132 E CB 1.259 30.893 29.700 -0.110 0.000 1.155 132 E HN 0.479 nan 8.360 nan 0.000 0.402 133 Y N 1.681 121.979 120.300 -0.003 0.000 2.377 133 Y HA 0.201 4.751 4.550 -0.000 0.000 0.339 133 Y C 1.501 177.400 175.900 -0.002 0.000 1.011 133 Y CA -0.461 57.641 58.100 0.002 0.000 1.093 133 Y CB 2.110 40.568 38.460 -0.003 0.000 1.201 133 Y HN 0.577 nan 8.280 nan 0.000 0.455 134 S N 0.099 115.886 115.700 0.145 0.000 2.359 134 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 134 S C 0.444 175.090 174.600 0.076 0.000 1.039 134 S CA 0.931 59.181 58.200 0.083 0.000 1.042 134 S CB -0.217 63.023 63.200 0.066 0.000 0.915 134 S HN 0.589 nan 8.310 nan 0.000 0.439 135 C N 1.848 121.201 119.300 0.089 0.000 2.408 135 C HA 0.738 5.198 4.460 -0.000 0.000 0.321 135 C C -0.274 174.721 174.990 0.009 0.000 1.245 135 C CA -0.680 58.359 59.018 0.036 0.000 1.523 135 C CB 1.084 28.831 27.740 0.012 0.000 2.178 135 C HN 0.287 nan 8.230 nan 0.000 0.488 136 V N 5.237 125.142 119.914 -0.016 0.000 2.380 136 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 136 V C -0.418 175.632 176.094 -0.073 0.000 1.015 136 V CA -0.378 61.883 62.300 -0.065 0.000 0.834 136 V CB 1.539 33.330 31.823 -0.053 0.000 1.009 136 V HN 0.663 nan 8.190 nan 0.000 0.428 137 V N 5.033 124.886 119.914 -0.101 0.000 2.350 137 V HA 0.430 4.550 4.120 -0.000 0.000 0.276 137 V C 0.083 176.104 176.094 -0.123 0.000 1.028 137 V CA -0.764 61.484 62.300 -0.086 0.000 0.860 137 V CB 1.493 33.273 31.823 -0.072 0.000 0.990 137 V HN 0.879 nan 8.190 nan 0.000 0.453 138 K N 7.169 127.513 120.400 -0.093 0.000 2.263 138 K HA 0.783 5.103 4.320 -0.000 0.000 0.272 138 K C -0.437 176.124 176.600 -0.065 0.000 1.033 138 K CA -0.454 55.772 56.287 -0.101 0.000 0.884 138 K CB 0.985 33.436 32.500 -0.081 0.000 1.107 138 K HN 0.820 nan 8.250 nan 0.000 0.460 139 M N 1.772 121.327 119.600 -0.075 0.000 2.744 139 M HA 0.657 5.137 4.480 -0.000 0.000 0.283 139 M C -2.723 173.570 176.300 -0.012 0.000 1.275 139 M CA -2.557 52.729 55.300 -0.023 0.000 0.796 139 M CB 1.899 34.509 32.600 0.016 0.000 1.739 139 M HN 0.182 nan 8.290 nan 0.000 0.454 140 P HA 0.189 nan 4.420 nan 0.000 0.271 140 P C 0.050 177.394 177.300 0.074 0.000 1.216 140 P CA -0.253 62.871 63.100 0.040 0.000 0.776 140 P CB 0.978 32.702 31.700 0.040 0.000 0.881 141 S N 1.552 117.311 115.700 0.099 0.000 2.395 141 S HA -0.065 4.404 4.470 -0.000 0.000 0.225 141 S C 2.177 176.877 174.600 0.167 0.000 1.027 141 S CA 1.114 59.423 58.200 0.182 0.000 0.965 141 S CB -1.631 61.724 63.200 0.257 0.000 0.812 141 S HN 0.509 nan 8.310 nan 0.000 0.482 142 G N 1.364 110.222 108.800 0.096 0.000 2.450 142 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 142 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 142 G C 1.424 176.344 174.900 0.034 0.000 1.130 142 G CA 1.084 46.215 45.100 0.051 0.000 0.760 142 G HN 0.578 nan 8.290 nan 0.000 0.557 143 E N -0.203 120.029 120.200 0.053 0.000 2.046 143 E HA -0.039 4.310 4.350 -0.000 0.000 0.190 143 E C 1.978 178.586 176.600 0.014 0.000 0.982 143 E CA 0.384 56.801 56.400 0.028 0.000 0.800 143 E CB -0.479 29.249 29.700 0.046 0.000 0.756 143 E HN 0.264 nan 8.360 nan 0.000 0.449 144 F N 0.636 120.528 119.950 -0.097 0.000 2.202 144 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 144 F C 1.901 177.601 175.800 -0.167 0.000 1.082 144 F CA 1.568 59.466 58.000 -0.170 0.000 1.313 144 F CB -0.538 38.407 39.000 -0.092 0.000 1.024 144 F HN 0.115 nan 8.300 nan 0.000 0.495 145 A N -0.216 122.525 122.820 -0.132 0.000 1.975 145 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 145 A C 2.362 179.803 177.584 -0.238 0.000 1.170 145 A CA 0.875 52.775 52.037 -0.229 0.000 0.656 145 A CB -0.630 18.324 19.000 -0.076 0.000 0.821 145 A HN 0.369 nan 8.150 nan 0.000 0.449 146 R N -0.354 120.048 120.500 -0.163 0.000 2.081 146 R HA -0.071 4.268 4.340 -0.000 0.000 0.235 146 R C 1.821 177.994 176.300 -0.212 0.000 1.131 146 R CA 1.693 57.706 56.100 -0.146 0.000 0.960 146 R CB -0.341 29.909 30.300 -0.085 0.000 0.856 146 R HN 0.535 nan 8.270 nan 0.000 0.436 147 I N -0.210 120.184 120.570 -0.294 0.000 2.252 147 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 147 I C 2.316 178.185 176.117 -0.413 0.000 1.102 147 I CA 1.005 62.086 61.300 -0.365 0.000 1.385 147 I CB -0.097 37.564 38.000 -0.566 0.000 1.064 147 I HN 0.321 nan 8.210 nan 0.000 0.414 148 C N 0.031 118.999 119.300 -0.553 0.000 2.422 148 C HA -0.127 4.333 4.460 -0.000 0.000 0.279 148 C C 2.879 177.646 174.990 -0.372 0.000 1.305 148 C CA 0.703 59.422 59.018 -0.500 0.000 1.757 148 C CB -1.172 26.180 27.740 -0.646 0.000 1.962 148 C HN 0.443 nan 8.230 nan 0.000 0.499 149 R N 0.839 121.136 120.500 -0.338 0.000 2.100 149 R HA -0.066 4.274 4.340 -0.000 0.000 0.220 149 R C 1.543 177.599 176.300 -0.408 0.000 1.091 149 R CA 1.430 57.329 56.100 -0.335 0.000 0.986 149 R CB -0.355 29.801 30.300 -0.240 0.000 0.888 149 R HN 0.434 nan 8.270 nan 0.000 0.444 150 D N 1.021 121.266 120.400 -0.258 0.000 2.084 150 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 150 D C 1.935 178.129 176.300 -0.176 0.000 0.990 150 D CA 1.079 54.990 54.000 -0.148 0.000 0.826 150 D CB -0.296 40.470 40.800 -0.056 0.000 0.971 150 D HN 0.197 nan 8.370 nan 0.000 0.453 151 L N 0.739 121.863 121.223 -0.165 0.000 2.450 151 L HA -0.094 4.245 4.340 -0.000 0.000 0.224 151 L C 2.155 178.942 176.870 -0.138 0.000 1.149 151 L CA 0.429 55.206 54.840 -0.106 0.000 0.816 151 L CB -0.219 41.794 42.059 -0.077 0.000 0.932 151 L HN -0.067 nan 8.230 nan 0.000 0.449 152 S N -1.334 114.207 115.700 -0.266 0.000 2.442 152 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 152 S C 1.681 176.165 174.600 -0.192 0.000 1.007 152 S CA 0.864 58.901 58.200 -0.273 0.000 0.965 152 S CB -0.260 62.693 63.200 -0.411 0.000 0.773 152 S HN 0.499 nan 8.310 nan 0.000 0.504 153 H N 0.119 119.153 119.070 -0.060 0.000 2.562 153 H HA 0.254 4.810 4.556 -0.000 0.000 0.267 153 H C 1.826 177.133 175.328 -0.034 0.000 0.959 153 H CA 0.295 56.314 56.048 -0.049 0.000 1.204 153 H CB 0.056 29.789 29.762 -0.048 0.000 1.430 153 H HN 0.334 nan 8.280 nan 0.000 0.545 154 I N -0.462 120.149 120.570 0.067 0.000 2.333 154 I HA 0.102 4.271 4.170 -0.000 0.000 0.246 154 I C 1.404 177.533 176.117 0.020 0.000 1.106 154 I CA 0.861 62.183 61.300 0.038 0.000 1.411 154 I CB -0.604 37.411 38.000 0.026 0.000 1.082 154 I HN 0.130 nan 8.210 nan 0.000 0.420 155 G N -0.070 108.731 108.800 0.002 0.000 2.606 155 G HA2 0.345 4.304 3.960 -0.000 0.000 0.300 155 G HA3 0.345 4.304 3.960 -0.000 0.000 0.300 155 G C -0.862 174.030 174.900 -0.014 0.000 1.360 155 G CA -0.255 44.846 45.100 0.001 0.000 0.783 155 G HN -0.025 nan 8.290 nan 0.000 0.484 156 D N -0.362 120.037 120.400 -0.002 0.000 2.417 156 D HA 0.399 5.039 4.640 -0.000 0.000 0.207 156 D C 1.010 177.321 176.300 0.018 0.000 1.075 156 D CA 0.833 54.831 54.000 -0.004 0.000 0.851 156 D CB 1.336 42.141 40.800 0.008 0.000 0.976 156 D HN 0.603 nan 8.370 nan 0.000 0.505 157 A N 0.579 123.417 122.820 0.030 0.000 2.401 157 A HA 0.644 4.963 4.320 -0.000 0.000 0.310 157 A C -1.022 176.603 177.584 0.068 0.000 1.075 157 A CA -0.676 51.395 52.037 0.058 0.000 0.746 157 A CB 2.397 21.425 19.000 0.046 0.000 1.277 157 A HN -0.047 nan 8.150 nan 0.000 0.425 158 V N 2.056 122.040 119.914 0.118 0.000 2.769 158 V HA 0.724 4.843 4.120 -0.000 0.000 0.312 158 V C -1.156 175.046 176.094 0.180 0.000 1.061 158 V CA -0.480 61.911 62.300 0.151 0.000 0.931 158 V CB 2.010 33.953 31.823 0.200 0.000 1.010 158 V HN 0.796 nan 8.190 nan 0.000 0.433 159 V N 7.590 127.592 119.914 0.147 0.000 2.384 159 V HA 0.529 4.648 4.120 -0.000 0.000 0.287 159 V C -0.109 176.058 176.094 0.121 0.000 1.020 159 V CA -0.377 61.987 62.300 0.107 0.000 0.850 159 V CB 1.433 33.282 31.823 0.044 0.000 0.987 159 V HN 0.705 nan 8.190 nan 0.000 0.436 160 I N 4.215 124.870 120.570 0.142 0.000 2.377 160 I HA 0.611 4.781 4.170 -0.000 0.000 0.293 160 I C -0.081 176.012 176.117 -0.041 0.000 0.987 160 I CA -0.063 61.250 61.300 0.020 0.000 1.185 160 I CB 1.910 40.018 38.000 0.180 0.000 1.341 160 I HN 0.580 nan 8.210 nan 0.000 0.455 161 S N 4.473 120.078 115.700 -0.158 0.000 2.541 161 S HA 0.587 5.057 4.470 -0.000 0.000 0.280 161 S C -1.121 173.396 174.600 -0.138 0.000 1.112 161 S CA -0.679 57.460 58.200 -0.103 0.000 0.925 161 S CB 2.120 65.277 63.200 -0.072 0.000 1.067 161 S HN 0.672 nan 8.310 nan 0.000 0.479 162 C N 1.974 121.225 119.300 -0.080 0.000 2.535 162 C HA 0.939 5.399 4.460 -0.000 0.000 0.319 162 C C 0.160 175.126 174.990 -0.041 0.000 1.171 162 C CA 0.120 59.095 59.018 -0.072 0.000 1.394 162 C CB 0.403 28.110 27.740 -0.055 0.000 1.990 162 C HN 1.191 nan 8.230 nan 0.000 0.466 163 A N 3.340 126.138 122.820 -0.038 0.000 2.525 163 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 163 A C 0.492 178.065 177.584 -0.019 0.000 1.268 163 A CA -0.293 51.730 52.037 -0.023 0.000 0.712 163 A CB 0.667 19.655 19.000 -0.020 0.000 1.320 163 A HN 0.755 nan 8.150 nan 0.000 0.456 164 K N 0.244 120.637 120.400 -0.013 0.000 2.280 164 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 164 K C 0.723 177.318 176.600 -0.010 0.000 1.047 164 K CA 2.678 58.959 56.287 -0.010 0.000 0.942 164 K CB 0.042 32.538 32.500 -0.007 0.000 0.739 164 K HN 0.685 nan 8.250 nan 0.000 0.457 165 D N -2.228 118.165 120.400 -0.011 0.000 2.422 165 D HA 0.154 4.794 4.640 -0.000 0.000 0.218 165 D C 0.820 177.116 176.300 -0.007 0.000 1.047 165 D CA 0.489 54.484 54.000 -0.007 0.000 0.885 165 D CB 0.488 41.285 40.800 -0.005 0.000 1.035 165 D HN 0.199 nan 8.370 nan 0.000 0.502 166 G N -0.102 108.688 108.800 -0.015 0.000 2.430 166 G HA2 0.413 4.373 3.960 -0.000 0.000 0.300 166 G HA3 0.413 4.373 3.960 -0.000 0.000 0.300 166 G C -2.101 172.769 174.900 -0.050 0.000 1.330 166 G CA -0.145 44.945 45.100 -0.018 0.000 0.813 166 G HN 0.202 nan 8.290 nan 0.000 0.487 167 V N -0.634 119.239 119.914 -0.069 0.000 2.960 167 V HA 0.969 5.089 4.120 -0.000 0.000 0.315 167 V C -0.869 175.076 176.094 -0.249 0.000 1.087 167 V CA -0.760 61.424 62.300 -0.192 0.000 0.982 167 V CB 1.972 33.638 31.823 -0.262 0.000 1.039 167 V HN 1.197 nan 8.190 nan 0.000 0.437 168 K N 3.866 124.012 120.400 -0.424 0.000 2.513 168 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 168 K C -2.169 174.155 176.600 -0.460 0.000 0.939 168 K CA -0.464 55.654 56.287 -0.281 0.000 0.793 168 K CB 1.714 34.151 32.500 -0.104 0.000 1.241 168 K HN 0.484 nan 8.250 nan 0.000 0.431 169 F N 1.586 121.570 119.950 0.056 0.000 2.458 169 F HA 0.533 5.060 4.527 -0.000 0.000 0.336 169 F C -0.043 175.780 175.800 0.038 0.000 1.114 169 F CA -0.620 57.416 58.000 0.060 0.000 0.987 169 F CB 2.394 41.431 39.000 0.062 0.000 1.130 169 F HN 0.396 nan 8.300 nan 0.000 0.458 170 S N 1.234 117.041 115.700 0.178 0.000 2.599 170 S HA 0.969 5.438 4.470 -0.000 0.000 0.294 170 S C -0.928 173.727 174.600 0.092 0.000 1.094 170 S CA -0.763 57.500 58.200 0.105 0.000 0.931 170 S CB 2.180 65.417 63.200 0.061 0.000 1.093 170 S HN 0.889 nan 8.310 nan 0.000 0.488 171 A N 1.131 123.989 122.820 0.062 0.000 2.601 171 A HA 0.877 5.196 4.320 -0.000 0.000 0.291 171 A C -1.122 176.481 177.584 0.031 0.000 1.075 171 A CA -0.659 51.405 52.037 0.045 0.000 0.671 171 A CB 1.359 20.381 19.000 0.036 0.000 1.277 171 A HN 0.642 nan 8.150 nan 0.000 0.417 172 S N -1.362 114.352 115.700 0.024 0.000 2.607 172 S HA 0.977 5.446 4.470 -0.000 0.000 0.273 172 S C -0.139 174.471 174.600 0.016 0.000 1.148 172 S CA -0.068 58.144 58.200 0.019 0.000 0.833 172 S CB 2.097 65.307 63.200 0.017 0.000 1.130 172 S HN 2.335 nan 8.310 nan 0.000 0.470 173 G N 0.134 108.942 108.800 0.014 0.000 2.322 173 G HA2 0.397 4.357 3.960 -0.000 0.000 0.295 173 G HA3 0.397 4.357 3.960 -0.000 0.000 0.295 173 G C -0.242 174.664 174.900 0.010 0.000 1.369 173 G CA -0.642 44.465 45.100 0.012 0.000 0.821 173 G HN 0.551 nan 8.290 nan 0.000 0.536 174 E N -0.628 119.577 120.200 0.008 0.000 2.108 174 E HA -0.207 4.143 4.350 -0.000 0.000 0.203 174 E C 2.482 179.086 176.600 0.006 0.000 1.022 174 E CA 1.680 58.084 56.400 0.006 0.000 0.823 174 E CB -0.169 29.534 29.700 0.005 0.000 0.744 174 E HN 0.424 nan 8.360 nan 0.000 0.456 175 L N -0.635 120.593 121.223 0.008 0.000 2.079 175 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 175 L C 1.449 178.324 176.870 0.008 0.000 1.081 175 L CA 1.238 56.083 54.840 0.007 0.000 0.752 175 L CB -0.638 41.428 42.059 0.011 0.000 0.896 175 L HN 0.320 nan 8.230 nan 0.000 0.433 176 G N -0.475 108.331 108.800 0.010 0.000 2.339 176 G HA2 0.035 3.995 3.960 -0.000 0.000 0.275 176 G HA3 0.035 3.995 3.960 -0.000 0.000 0.275 176 G C -1.754 173.155 174.900 0.014 0.000 1.323 176 G CA -0.174 44.933 45.100 0.011 0.000 0.927 176 G HN 0.418 nan 8.290 nan 0.000 0.486 177 N N -1.445 117.265 118.700 0.016 0.000 2.647 177 N HA 0.830 5.570 4.740 -0.000 0.000 0.266 177 N C -0.268 175.256 175.510 0.024 0.000 1.373 177 N CA -0.025 53.037 53.050 0.020 0.000 0.807 177 N CB 2.000 40.498 38.487 0.019 0.000 1.513 177 N HN 1.715 nan 8.380 nan 0.000 0.505 178 G N -0.567 108.251 108.800 0.030 0.000 2.703 178 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 178 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 178 G C -2.102 172.827 174.900 0.050 0.000 1.451 178 G CA -0.724 44.397 45.100 0.036 0.000 0.869 178 G HN 0.652 nan 8.290 nan 0.000 0.516 179 N N -0.487 118.246 118.700 0.055 0.000 2.336 179 N HA 0.596 5.336 4.740 -0.000 0.000 0.290 179 N C -0.926 174.636 175.510 0.087 0.000 1.058 179 N CA -0.564 52.530 53.050 0.073 0.000 0.865 179 N CB 2.217 40.734 38.487 0.050 0.000 1.581 179 N HN 0.486 nan 8.380 nan 0.000 0.480 180 I N 0.770 121.424 120.570 0.141 0.000 2.433 180 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 180 I C -0.187 176.042 176.117 0.187 0.000 1.001 180 I CA -0.695 60.700 61.300 0.158 0.000 1.119 180 I CB 1.758 39.865 38.000 0.179 0.000 1.289 180 I HN 0.133 nan 8.210 nan 0.000 0.438 181 K N 6.785 127.261 120.400 0.126 0.000 2.413 181 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 181 K C -1.305 175.356 176.600 0.103 0.000 0.946 181 K CA -0.604 55.738 56.287 0.092 0.000 0.823 181 K CB 2.323 34.852 32.500 0.048 0.000 1.109 181 K HN 0.492 nan 8.250 nan 0.000 0.427 182 L N 1.771 123.063 121.223 0.114 0.000 2.341 182 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 182 L C -0.340 176.568 176.870 0.064 0.000 1.005 182 L CA -0.541 54.369 54.840 0.118 0.000 0.818 182 L CB 2.106 44.289 42.059 0.206 0.000 1.259 182 L HN 0.560 nan 8.230 nan 0.000 0.418 183 S N 1.369 117.099 115.700 0.049 0.000 2.566 183 S HA 0.342 4.812 4.470 -0.000 0.000 0.298 183 S C -0.693 173.921 174.600 0.024 0.000 1.083 183 S CA -0.612 57.605 58.200 0.028 0.000 0.978 183 S CB 2.192 65.406 63.200 0.022 0.000 1.073 183 S HN 0.483 nan 8.310 nan 0.000 0.491 184 Q N 1.825 121.634 119.800 0.014 0.000 2.255 184 Q HA 0.047 4.387 4.340 -0.000 0.000 0.280 184 Q C -0.360 175.646 176.000 0.010 0.000 1.068 184 Q CA 0.515 56.323 55.803 0.010 0.000 0.911 184 Q CB 0.344 29.084 28.738 0.003 0.000 1.157 184 Q HN 0.560 nan 8.270 nan 0.000 0.380 185 T N 2.069 116.630 114.554 0.011 0.000 2.793 185 T HA -0.015 4.335 4.350 -0.000 0.000 0.289 185 T C 1.381 176.084 174.700 0.006 0.000 0.956 185 T CA 0.183 62.288 62.100 0.010 0.000 1.177 185 T CB 0.359 69.233 68.868 0.010 0.000 0.897 185 T HN 0.668 nan 8.240 nan 0.000 0.533 186 S N 3.358 119.061 115.700 0.006 0.000 2.561 186 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 186 S C 1.672 176.274 174.600 0.003 0.000 0.977 186 S CA 0.153 58.356 58.200 0.004 0.000 0.926 186 S CB -0.105 63.098 63.200 0.004 0.000 0.769 186 S HN 0.505 nan 8.310 nan 0.000 0.533 187 N N 1.825 120.527 118.700 0.004 0.000 2.022 187 N HA -0.005 4.735 4.740 -0.000 0.000 0.194 187 N C 1.264 176.775 175.510 0.002 0.000 1.057 187 N CA 0.929 53.981 53.050 0.004 0.000 0.849 187 N CB -1.314 37.175 38.487 0.005 0.000 1.044 187 N HN 0.269 nan 8.380 nan 0.000 0.424 188 V N 0.928 120.843 119.914 0.002 0.000 2.251 188 V HA -0.427 3.693 4.120 -0.000 0.000 0.120 188 V C 0.935 177.028 176.094 -0.001 0.000 2.679 188 V CA 1.978 64.279 62.300 0.000 0.000 1.910 188 V CB -0.135 31.688 31.823 -0.001 0.000 1.193 188 V HN 0.811 nan 8.190 nan 0.000 0.463 189 D N -0.893 119.506 120.400 -0.002 0.000 2.078 189 D HA -0.196 4.444 4.640 -0.000 0.000 0.169 189 D C 0.633 176.932 176.300 -0.002 0.000 1.364 189 D CA 1.791 55.790 54.000 -0.002 0.000 1.286 189 D CB -0.638 40.162 40.800 -0.001 0.000 1.274 189 D HN 1.080 nan 8.370 nan 0.000 0.522 190 K N -0.216 120.183 120.400 -0.002 0.000 3.537 190 K HA 0.219 4.539 4.320 -0.000 0.000 0.147 190 K C -0.652 175.947 176.600 -0.000 0.000 0.968 190 K CA -0.381 55.905 56.287 -0.001 0.000 0.879 190 K CB 0.537 33.036 32.500 -0.001 0.000 0.691 190 K HN -0.118 nan 8.250 nan 0.000 0.416 191 E N 0.850 121.049 120.200 -0.000 0.000 2.281 191 E HA 0.244 4.594 4.350 -0.000 0.000 0.262 191 E C -0.121 176.480 176.600 0.001 0.000 0.933 191 E CA -0.563 55.838 56.400 0.001 0.000 0.809 191 E CB 2.180 31.881 29.700 0.002 0.000 1.242 191 E HN 0.221 nan 8.360 nan 0.000 0.418 192 E N 0.782 120.984 120.200 0.003 0.000 2.175 192 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 192 E C 0.251 176.855 176.600 0.006 0.000 0.934 192 E CA 0.429 56.832 56.400 0.004 0.000 0.870 192 E CB 0.489 30.192 29.700 0.006 0.000 0.838 192 E HN 0.467 nan 8.360 nan 0.000 0.474 193 E N 1.163 121.368 120.200 0.009 0.000 2.364 193 E HA 0.399 4.749 4.350 -0.000 0.000 0.270 193 E C -0.252 176.355 176.600 0.013 0.000 1.398 193 E CA -0.321 56.086 56.400 0.012 0.000 1.721 193 E CB 0.443 30.151 29.700 0.014 0.000 1.525 193 E HN 0.028 nan 8.360 nan 0.000 0.446 194 A N 0.466 123.291 122.820 0.009 0.000 2.326 194 A HA 0.682 5.002 4.320 -0.000 0.000 0.303 194 A C -0.463 177.127 177.584 0.010 0.000 1.164 194 A CA -0.710 51.332 52.037 0.008 0.000 0.929 194 A CB 1.461 20.463 19.000 0.003 0.000 1.363 194 A HN 0.186 nan 8.150 nan 0.000 0.498 195 V N 0.868 120.789 119.914 0.011 0.000 2.482 195 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 195 V C -0.259 175.836 176.094 0.002 0.000 1.026 195 V CA 0.019 62.327 62.300 0.012 0.000 0.856 195 V CB 1.474 33.316 31.823 0.031 0.000 1.001 195 V HN 1.178 nan 8.190 nan 0.000 0.424 196 T N 3.518 118.066 114.554 -0.010 0.000 2.876 196 T HA 0.825 5.175 4.350 -0.000 0.000 0.289 196 T C -0.884 173.803 174.700 -0.022 0.000 1.014 196 T CA -0.677 61.414 62.100 -0.014 0.000 0.986 196 T CB 1.972 70.830 68.868 -0.017 0.000 1.021 196 T HN 0.344 nan 8.240 nan 0.000 0.458 197 I N 1.949 122.508 120.570 -0.018 0.000 2.498 197 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 197 I C -0.429 175.678 176.117 -0.017 0.000 1.032 197 I CA -0.885 60.402 61.300 -0.022 0.000 1.073 197 I CB 2.353 40.341 38.000 -0.019 0.000 1.251 197 I HN 0.695 nan 8.210 nan 0.000 0.426 198 E N 6.969 127.159 120.200 -0.017 0.000 2.167 198 E HA 0.287 4.637 4.350 -0.000 0.000 0.247 198 E C -0.539 176.062 176.600 0.001 0.000 0.961 198 E CA -0.339 56.057 56.400 -0.006 0.000 0.797 198 E CB 1.766 31.465 29.700 -0.002 0.000 1.182 198 E HN 0.512 nan 8.360 nan 0.000 0.437 199 M N 3.056 122.656 119.600 -0.001 0.000 2.180 199 M HA 0.172 4.652 4.480 -0.000 0.000 0.358 199 M C -0.110 176.194 176.300 0.006 0.000 1.233 199 M CA -0.058 55.244 55.300 0.004 0.000 1.114 199 M CB 0.593 33.191 32.600 -0.004 0.000 1.594 199 M HN 0.078 nan 8.290 nan 0.000 0.467 200 N N 3.082 121.789 118.700 0.013 0.000 2.368 200 N HA 0.161 4.900 4.740 -0.000 0.000 0.178 200 N C -0.983 174.531 175.510 0.007 0.000 1.076 200 N CA 0.431 53.487 53.050 0.009 0.000 0.889 200 N CB 0.644 39.138 38.487 0.011 0.000 1.040 200 N HN 0.646 nan 8.380 nan 0.000 0.463 201 E N -0.564 119.642 120.200 0.011 0.000 2.354 201 E HA 0.317 4.667 4.350 -0.000 0.000 0.283 201 E C -2.902 173.704 176.600 0.010 0.000 0.938 201 E CA -1.634 54.771 56.400 0.010 0.000 0.777 201 E CB 2.490 32.198 29.700 0.013 0.000 1.222 201 E HN -0.117 nan 8.360 nan 0.000 0.423 202 P HA 0.007 nan 4.420 nan 0.000 0.267 202 P C -0.886 176.419 177.300 0.008 0.000 1.209 202 P CA -0.089 63.012 63.100 0.001 0.000 0.763 202 P CB 0.558 32.256 31.700 -0.003 0.000 0.816 203 V N 3.896 123.817 119.914 0.011 0.000 2.732 203 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 203 V C -0.384 175.716 176.094 0.010 0.000 1.053 203 V CA -0.363 61.951 62.300 0.023 0.000 0.957 203 V CB 1.746 33.599 31.823 0.050 0.000 1.018 203 V HN 0.593 nan 8.190 nan 0.000 0.452 204 Q N 4.877 124.684 119.800 0.011 0.000 2.295 204 Q HA 0.662 5.001 4.340 -0.000 0.000 0.259 204 Q C -2.265 173.729 176.000 -0.010 0.000 0.966 204 Q CA -0.417 55.386 55.803 0.001 0.000 0.763 204 Q CB 1.706 30.437 28.738 -0.012 0.000 1.283 204 Q HN 0.723 nan 8.270 nan 0.000 0.445 205 L N 1.469 122.692 121.223 0.001 0.000 2.250 205 L HA 0.773 5.113 4.340 -0.000 0.000 0.252 205 L C -0.738 176.000 176.870 -0.221 0.000 1.054 205 L CA -0.974 53.789 54.840 -0.127 0.000 0.856 205 L CB 3.031 45.017 42.059 -0.123 0.000 1.443 205 L HN 0.642 nan 8.230 nan 0.000 0.427 206 T N 0.608 114.802 114.554 -0.600 0.000 3.011 206 T HA 0.646 4.996 4.350 -0.000 0.000 0.303 206 T C -1.394 172.904 174.700 -0.669 0.000 0.997 206 T CA -0.321 61.550 62.100 -0.381 0.000 1.007 206 T CB 0.740 69.488 68.868 -0.201 0.000 1.017 206 T HN 0.149 nan 8.240 nan 0.000 0.443 207 F N 1.210 121.209 119.950 0.082 0.000 2.588 207 F HA 0.717 5.244 4.527 -0.000 0.000 0.314 207 F C 0.440 176.287 175.800 0.079 0.000 1.069 207 F CA -1.371 56.681 58.000 0.087 0.000 0.931 207 F CB 1.351 40.420 39.000 0.116 0.000 1.260 207 F HN 0.608 nan 8.300 nan 0.000 0.465 208 A N 2.636 125.625 122.820 0.282 0.000 2.492 208 A HA 0.313 4.633 4.320 -0.000 0.000 0.254 208 A C 0.905 178.587 177.584 0.163 0.000 1.091 208 A CA -0.180 51.989 52.037 0.220 0.000 0.768 208 A CB -0.050 19.131 19.000 0.302 0.000 1.028 208 A HN 0.980 nan 8.150 nan 0.000 0.498 209 L N 2.181 123.435 121.223 0.051 0.000 2.275 209 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 209 L C 2.720 179.495 176.870 -0.159 0.000 1.119 209 L CA 0.902 55.700 54.840 -0.070 0.000 0.790 209 L CB -0.382 41.613 42.059 -0.107 0.000 0.919 209 L HN 0.881 nan 8.230 nan 0.000 0.443 210 R N -0.351 120.073 120.500 -0.128 0.000 2.083 210 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 210 R C 2.275 178.377 176.300 -0.330 0.000 1.137 210 R CA 1.975 57.899 56.100 -0.295 0.000 0.951 210 R CB -0.295 29.827 30.300 -0.295 0.000 0.851 210 R HN 0.309 nan 8.270 nan 0.000 0.434 211 Y N 0.262 120.494 120.300 -0.113 0.000 2.314 211 Y HA -0.083 4.466 4.550 -0.000 0.000 0.293 211 Y C 2.211 177.595 175.900 -0.861 0.000 1.129 211 Y CA 0.695 58.674 58.100 -0.203 0.000 1.201 211 Y CB -0.137 38.239 38.460 -0.140 0.000 0.999 211 Y HN 0.027 nan 8.280 nan 0.000 0.541 212 L N -0.054 120.849 121.223 -0.532 0.000 2.131 212 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 212 L C 1.679 178.277 176.870 -0.452 0.000 1.092 212 L CA 1.147 55.631 54.840 -0.593 0.000 0.759 212 L CB -0.352 41.535 42.059 -0.288 0.000 0.903 212 L HN 0.328 nan 8.230 nan 0.000 0.435 213 N N -0.882 117.574 118.700 -0.407 0.000 2.463 213 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 213 N C 1.628 176.947 175.510 -0.319 0.000 1.078 213 N CA 0.728 53.557 53.050 -0.367 0.000 0.902 213 N CB 0.127 38.362 38.487 -0.421 0.000 0.970 213 N HN 0.206 nan 8.380 nan 0.000 0.451 214 F N 0.488 120.272 119.950 -0.277 0.000 2.163 214 F HA -0.005 4.522 4.527 -0.000 0.000 0.297 214 F C 1.788 177.519 175.800 -0.116 0.000 1.094 214 F CA 0.656 58.566 58.000 -0.149 0.000 1.290 214 F CB -0.504 38.449 39.000 -0.079 0.000 1.017 214 F HN -0.071 nan 8.300 nan 0.000 0.483 215 F N 0.209 120.041 119.950 -0.196 0.000 2.269 215 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 215 F C 2.616 178.189 175.800 -0.379 0.000 1.082 215 F CA 1.323 58.870 58.000 -0.755 0.000 1.360 215 F CB -2.307 36.352 39.000 -0.568 0.000 1.041 215 F HN -0.002 nan 8.300 nan 0.000 0.512 216 T N -2.620 111.941 114.554 0.011 0.000 3.194 216 T HA -0.007 4.343 4.350 -0.000 0.000 0.251 216 T C 1.402 176.058 174.700 -0.072 0.000 1.132 216 T CA 0.054 62.161 62.100 0.011 0.000 1.028 216 T CB -0.361 68.492 68.868 -0.024 0.000 0.976 216 T HN 0.154 nan 8.240 nan 0.000 0.535 217 K N 1.171 121.538 120.400 -0.055 0.000 2.515 217 K HA 0.164 4.483 4.320 -0.000 0.000 0.196 217 K C 2.023 178.571 176.600 -0.087 0.000 1.038 217 K CA 0.870 57.139 56.287 -0.030 0.000 0.967 217 K CB -0.215 32.320 32.500 0.059 0.000 0.780 217 K HN 0.555 nan 8.250 nan 0.000 0.483 218 A N 0.967 123.639 122.820 -0.247 0.000 2.275 218 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 218 A C 1.889 179.131 177.584 -0.570 0.000 1.201 218 A CA 0.431 52.188 52.037 -0.467 0.000 0.843 218 A CB -0.312 18.151 19.000 -0.896 0.000 0.873 218 A HN 0.131 nan 8.150 nan 0.000 0.492 219 T N 1.544 115.897 114.554 -0.336 0.000 2.720 219 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 219 T C -0.314 174.348 174.700 -0.063 0.000 1.037 219 T CA 1.931 63.950 62.100 -0.136 0.000 1.144 219 T CB -1.120 67.734 68.868 -0.024 0.000 0.864 219 T HN 0.389 nan 8.240 nan 0.000 0.444 220 P HA 0.032 nan 4.420 nan 0.000 0.223 220 P C 1.231 178.520 177.300 -0.017 0.000 1.144 220 P CA 0.745 63.828 63.100 -0.028 0.000 0.783 220 P CB -0.206 31.476 31.700 -0.030 0.000 0.771 221 L N -2.314 118.888 121.223 -0.035 0.000 2.240 221 L HA 0.024 4.364 4.340 -0.000 0.000 0.211 221 L C 1.082 177.984 176.870 0.054 0.000 1.106 221 L CA 0.679 55.521 54.840 0.002 0.000 0.793 221 L CB -0.093 41.961 42.059 -0.008 0.000 0.927 221 L HN -0.006 nan 8.230 nan 0.000 0.446 222 S N -1.985 113.772 115.700 0.094 0.000 2.535 222 S HA 0.147 4.617 4.470 -0.000 0.000 0.272 222 S C 0.713 175.383 174.600 0.117 0.000 1.149 222 S CA -0.157 58.112 58.200 0.116 0.000 0.888 222 S CB 1.578 64.878 63.200 0.166 0.000 1.110 222 S HN 0.146 nan 8.310 nan 0.000 0.463 223 S N 2.195 117.940 115.700 0.075 0.000 2.500 223 S HA 0.093 4.562 4.470 -0.000 0.000 0.239 223 S C 0.829 175.472 174.600 0.071 0.000 0.989 223 S CA 1.314 59.551 58.200 0.062 0.000 0.951 223 S CB -0.508 62.715 63.200 0.038 0.000 0.759 223 S HN 1.142 nan 8.310 nan 0.000 0.523 224 T N -0.654 113.946 114.554 0.077 0.000 2.900 224 T HA 0.648 4.998 4.350 -0.000 0.000 0.303 224 T C -1.448 173.249 174.700 -0.006 0.000 1.142 224 T CA -0.436 61.682 62.100 0.031 0.000 1.007 224 T CB 1.884 70.752 68.868 0.001 0.000 1.156 224 T HN 0.293 nan 8.240 nan 0.000 0.490 225 V N 2.746 122.591 119.914 -0.115 0.000 3.049 225 V HA 0.919 5.039 4.120 -0.000 0.000 0.309 225 V C -0.782 175.104 176.094 -0.346 0.000 1.148 225 V CA 0.032 62.127 62.300 -0.341 0.000 0.990 225 V CB 2.471 34.050 31.823 -0.406 0.000 1.039 225 V HN 1.351 nan 8.190 nan 0.000 0.430 226 T N 3.756 118.048 114.554 -0.436 0.000 2.893 226 T HA 0.779 5.129 4.350 -0.000 0.000 0.293 226 T C -1.308 173.137 174.700 -0.424 0.000 1.027 226 T CA -0.656 61.232 62.100 -0.353 0.000 0.988 226 T CB 1.484 70.195 68.868 -0.263 0.000 1.043 226 T HN 0.648 nan 8.240 nan 0.000 0.461 227 L N 2.102 123.106 121.223 -0.366 0.000 2.356 227 L HA 0.712 5.052 4.340 -0.000 0.000 0.277 227 L C -0.130 176.549 176.870 -0.319 0.000 0.996 227 L CA -0.895 53.724 54.840 -0.369 0.000 0.822 227 L CB 2.249 44.110 42.059 -0.330 0.000 1.256 227 L HN 0.653 nan 8.230 nan 0.000 0.413 228 S N 3.659 119.103 115.700 -0.427 0.000 2.482 228 S HA 0.805 5.275 4.470 -0.000 0.000 0.303 228 S C -0.593 173.721 174.600 -0.476 0.000 1.091 228 S CA -0.583 57.290 58.200 -0.545 0.000 1.057 228 S CB 1.838 64.428 63.200 -1.016 0.000 1.031 228 S HN 0.557 nan 8.310 nan 0.000 0.485 229 M N 2.214 121.712 119.600 -0.170 0.000 2.378 229 M HA 0.513 4.993 4.480 -0.000 0.000 0.289 229 M C -0.968 175.489 176.300 0.261 0.000 1.136 229 M CA -0.092 55.253 55.300 0.076 0.000 0.917 229 M CB 2.293 34.939 32.600 0.077 0.000 1.669 229 M HN 0.682 nan 8.290 nan 0.000 0.461 230 S N 0.068 115.953 115.700 0.309 0.000 2.656 230 S HA 0.701 5.171 4.470 -0.000 0.000 0.273 230 S C 0.410 175.102 174.600 0.153 0.000 1.168 230 S CA -0.030 58.301 58.200 0.219 0.000 0.817 230 S CB 1.696 65.018 63.200 0.203 0.000 1.146 230 S HN 0.809 nan 8.310 nan 0.000 0.475 231 A N 0.758 123.633 122.820 0.092 0.000 1.851 231 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 231 A C 0.805 178.425 177.584 0.060 0.000 1.195 231 A CA 2.266 54.340 52.037 0.060 0.000 0.622 231 A CB -0.480 18.540 19.000 0.033 0.000 0.831 231 A HN 0.770 nan 8.150 nan 0.000 0.444 232 D N -1.352 119.085 120.400 0.062 0.000 2.891 232 D HA 0.395 5.035 4.640 -0.000 0.000 0.332 232 D C -0.778 175.567 176.300 0.075 0.000 1.369 232 D CA 0.230 54.261 54.000 0.051 0.000 0.827 232 D CB 0.870 41.687 40.800 0.027 0.000 1.141 232 D HN 0.355 nan 8.370 nan 0.000 0.464 233 V N -2.799 117.191 119.914 0.127 0.000 3.087 233 V HA 0.741 4.861 4.120 -0.000 0.000 0.306 233 V C -2.795 173.447 176.094 0.247 0.000 1.187 233 V CA -2.342 60.058 62.300 0.167 0.000 0.999 233 V CB 1.671 33.600 31.823 0.176 0.000 1.049 233 V HN -0.171 nan 8.190 nan 0.000 0.431 234 P HA 0.341 nan 4.420 nan 0.000 0.269 234 P C -0.697 176.795 177.300 0.319 0.000 1.217 234 P CA -0.138 63.152 63.100 0.316 0.000 0.783 234 P CB 0.419 32.294 31.700 0.291 0.000 0.898 235 L N 2.340 123.709 121.223 0.243 0.000 2.334 235 L HA 0.474 4.813 4.340 -0.000 0.000 0.277 235 L C -1.062 175.727 176.870 -0.135 0.000 1.075 235 L CA -0.399 54.434 54.840 -0.011 0.000 0.804 235 L CB 1.225 43.054 42.059 -0.383 0.000 1.174 235 L HN 0.050 nan 8.230 nan 0.000 0.438 236 V N 4.809 124.514 119.914 -0.349 0.000 2.384 236 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 236 V C -0.217 175.600 176.094 -0.463 0.000 1.020 236 V CA -0.738 61.227 62.300 -0.559 0.000 0.850 236 V CB 1.276 32.661 31.823 -0.731 0.000 0.987 236 V HN 0.588 nan 8.190 nan 0.000 0.436 237 V N 4.169 123.844 119.914 -0.398 0.000 2.370 237 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 237 V C -0.015 175.867 176.094 -0.353 0.000 1.029 237 V CA -0.383 61.710 62.300 -0.346 0.000 0.870 237 V CB 1.434 33.199 31.823 -0.098 0.000 0.984 237 V HN 1.017 nan 8.190 nan 0.000 0.451 238 E N 3.943 123.846 120.200 -0.494 0.000 2.199 238 E HA 0.508 4.858 4.350 -0.000 0.000 0.265 238 E C -1.934 174.349 176.600 -0.528 0.000 0.882 238 E CA -0.658 55.515 56.400 -0.378 0.000 0.759 238 E CB 1.555 31.065 29.700 -0.316 0.000 1.148 238 E HN 0.651 nan 8.360 nan 0.000 0.412 239 Y N 2.966 123.269 120.300 0.004 0.000 2.328 239 Y HA 0.314 4.864 4.550 -0.000 0.000 0.337 239 Y C 0.297 176.219 175.900 0.037 0.000 0.966 239 Y CA -1.053 57.064 58.100 0.028 0.000 1.136 239 Y CB 1.332 39.838 38.460 0.076 0.000 1.170 239 Y HN 0.188 nan 8.280 nan 0.000 0.470 240 K N 4.737 125.222 120.400 0.141 0.000 2.312 240 K HA 0.308 4.628 4.320 -0.000 0.000 0.287 240 K C -0.321 176.341 176.600 0.104 0.000 1.062 240 K CA -0.108 56.246 56.287 0.111 0.000 0.934 240 K CB 0.698 33.226 32.500 0.047 0.000 1.027 240 K HN 0.752 nan 8.250 nan 0.000 0.478 241 I N 3.545 124.168 120.570 0.089 0.000 2.227 241 I HA 0.027 4.197 4.170 -0.000 0.000 0.297 241 I C 0.748 176.875 176.117 0.017 0.000 1.173 241 I CA -0.465 60.860 61.300 0.040 0.000 1.356 241 I CB 0.012 38.017 38.000 0.008 0.000 1.485 241 I HN 0.493 nan 8.210 nan 0.000 0.604 242 A N 4.466 127.298 122.820 0.020 0.000 2.589 242 A HA -0.158 4.162 4.320 -0.000 0.000 0.265 242 A C 0.926 178.503 177.584 -0.011 0.000 0.973 242 A CA 0.808 52.850 52.037 0.007 0.000 0.902 242 A CB -0.392 18.611 19.000 0.005 0.000 0.846 242 A HN 0.902 nan 8.150 nan 0.000 0.489 243 D N 0.062 120.458 120.400 -0.007 0.000 2.876 243 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 243 D C 0.754 177.031 176.300 -0.038 0.000 1.014 243 D CA 2.117 56.106 54.000 -0.019 0.000 1.012 243 D CB -1.054 39.729 40.800 -0.027 0.000 1.080 243 D HN 0.662 nan 8.370 nan 0.000 0.438 244 M N -2.426 117.149 119.600 -0.041 0.000 2.363 244 M HA 0.414 4.894 4.480 -0.000 0.000 0.243 244 M C 1.352 177.634 176.300 -0.030 0.000 1.364 244 M CA 1.039 56.298 55.300 -0.069 0.000 1.104 244 M CB 1.570 34.086 32.600 -0.140 0.000 1.570 244 M HN 0.175 nan 8.290 nan 0.000 0.564 245 G N 0.332 109.131 108.800 -0.001 0.000 2.272 245 G HA2 0.078 4.038 3.960 -0.000 0.000 0.068 245 G HA3 0.078 4.038 3.960 -0.000 0.000 0.068 245 G C -1.310 173.626 174.900 0.059 0.000 1.073 245 G CA -0.362 44.755 45.100 0.029 0.000 1.154 245 G HN 0.508 nan 8.290 nan 0.000 0.429 246 H N -1.212 117.846 119.070 -0.021 0.000 3.024 246 H HA 0.691 5.247 4.556 -0.000 0.000 0.324 246 H C -2.185 173.116 175.328 -0.045 0.000 1.347 246 H CA -0.752 55.284 56.048 -0.019 0.000 1.182 246 H CB 1.542 31.285 29.762 -0.031 0.000 1.889 246 H HN 0.945 nan 8.280 nan 0.000 0.528 247 L N 1.418 122.686 121.223 0.075 0.000 2.333 247 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 247 L C -0.758 176.094 176.870 -0.030 0.000 1.004 247 L CA -0.229 54.575 54.840 -0.060 0.000 0.820 247 L CB 1.382 43.408 42.059 -0.054 0.000 1.247 247 L HN 0.586 nan 8.230 nan 0.000 0.416 248 K N 4.995 125.296 120.400 -0.165 0.000 2.394 248 K HA 0.417 4.737 4.320 -0.000 0.000 0.260 248 K C -1.580 174.744 176.600 -0.460 0.000 0.967 248 K CA -0.465 55.670 56.287 -0.255 0.000 0.855 248 K CB 1.309 33.691 32.500 -0.197 0.000 1.101 248 K HN 0.401 nan 8.250 nan 0.000 0.433 249 Y N 1.758 121.784 120.300 -0.458 0.000 2.308 249 Y HA 0.250 4.800 4.550 -0.000 0.000 0.329 249 Y C -0.267 175.204 175.900 -0.715 0.000 1.111 249 Y CA -0.433 57.238 58.100 -0.716 0.000 1.179 249 Y CB 0.753 38.258 38.460 -1.593 0.000 1.201 249 Y HN 0.409 nan 8.280 nan 0.000 0.483 250 Y N 3.092 123.270 120.300 -0.203 0.000 2.393 250 Y HA 0.573 5.123 4.550 -0.000 0.000 0.341 250 Y C -0.884 175.062 175.900 0.077 0.000 0.988 250 Y CA -1.043 57.023 58.100 -0.056 0.000 1.078 250 Y CB 1.821 40.265 38.460 -0.026 0.000 1.203 250 Y HN 0.437 nan 8.280 nan 0.000 0.453 251 L N 2.911 124.311 121.223 0.294 0.000 2.438 251 L HA 0.855 5.195 4.340 -0.000 0.000 0.270 251 L C -0.893 176.177 176.870 0.333 0.000 0.972 251 L CA -0.728 54.306 54.840 0.323 0.000 0.831 251 L CB 1.622 43.914 42.059 0.388 0.000 1.273 251 L HN 0.670 nan 8.230 nan 0.000 0.405 252 A N 6.937 129.898 122.820 0.234 0.000 2.366 252 A HA 0.733 5.053 4.320 -0.000 0.000 0.272 252 A C -2.434 175.293 177.584 0.238 0.000 1.135 252 A CA -1.075 51.082 52.037 0.199 0.000 0.804 252 A CB -0.424 18.630 19.000 0.090 0.000 1.064 252 A HN 0.576 nan 8.150 nan 0.000 0.499 253 P HA 0.217 nan 4.420 nan 0.000 0.274 253 P C -0.802 176.442 177.300 -0.094 0.000 1.246 253 P CA -0.316 62.714 63.100 -0.117 0.000 0.795 253 P CB 0.736 32.297 31.700 -0.232 0.000 1.006 254 K N 1.160 121.453 120.400 -0.178 0.000 2.234 254 K HA 0.512 4.832 4.320 -0.000 0.000 0.282 254 K C -0.285 176.247 176.600 -0.114 0.000 1.039 254 K CA -0.470 55.756 56.287 -0.101 0.000 0.928 254 K CB 0.494 32.953 32.500 -0.070 0.000 1.039 254 K HN 0.365 nan 8.250 nan 0.000 0.470 255 I N 2.542 123.075 120.570 -0.061 0.000 2.775 255 I HA 0.032 4.202 4.170 -0.000 0.000 0.295 255 I C 0.357 176.458 176.117 -0.028 0.000 1.287 255 I CA -0.375 60.895 61.300 -0.050 0.000 1.029 255 I CB 2.061 40.035 38.000 -0.043 0.000 1.282 255 I HN 0.843 nan 8.210 nan 0.000 0.426 256 E N 3.262 123.448 120.200 -0.023 0.000 2.500 256 E HA 0.117 4.467 4.350 -0.000 0.000 0.217 256 E C -0.442 176.151 176.600 -0.011 0.000 0.848 256 E CA 0.017 56.409 56.400 -0.014 0.000 1.217 256 E CB 0.640 30.333 29.700 -0.011 0.000 1.217 256 E HN 0.599 nan 8.360 nan 0.000 0.573 257 D N 0.000 120.391 120.400 -0.015 0.000 6.856 257 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 257 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 257 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683