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 2nyg_1_F DATA FIRST_RESID 13 DATA SEQUENCE RTKQSITEDL KALGLKKGMT VLVHSSLSSI GWVNGGAVAV IQALIDVVTE DATA SEQUENCE EGTIVMPSQS VELSDPKEWX XXPVPEEWWD IIRESMPAYN SNYTPTTRGM DATA SEQUENCE GQIVELFRSY PEVKRSNHPN YSFVAWGKHK NKILNQHPLE FGLGEQSPLG DATA SEQUENCE KLYIRESYVL LLGADFDSST CFHLAEYRIP YQKIINRGAP IIVEGKRVWK DATA SEQUENCE EYKELEFREE LFQEVGQAFE AEXXXKVGKV GSANCRLFSL TEAVDFAEKW DATA SEQUENCE FINN 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.285 176.300 -0.026 0.000 0.893 13 R CA 0.000 56.114 56.100 0.023 0.000 0.921 13 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 14 T N 0.749 115.285 114.554 -0.030 0.000 2.887 14 T HA 0.347 4.697 4.350 -0.000 0.000 0.292 14 T C 1.133 175.795 174.700 -0.063 0.000 1.087 14 T CA -0.829 61.244 62.100 -0.046 0.000 1.009 14 T CB 2.744 71.608 68.868 -0.007 0.000 1.203 14 T HN 0.565 nan 8.240 nan 0.000 0.518 15 K N 0.639 120.999 120.400 -0.067 0.000 2.074 15 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 15 K C 2.530 179.095 176.600 -0.058 0.000 1.048 15 K CA 2.300 58.544 56.287 -0.072 0.000 0.926 15 K CB -0.450 32.013 32.500 -0.061 0.000 0.713 15 K HN 0.626 nan 8.250 nan 0.000 0.444 16 Q N 0.503 120.280 119.800 -0.039 0.000 2.050 16 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 16 Q C 2.068 178.049 176.000 -0.032 0.000 0.980 16 Q CA 2.249 58.034 55.803 -0.030 0.000 0.840 16 Q CB -1.220 27.509 28.738 -0.016 0.000 0.898 16 Q HN 0.577 nan 8.270 nan 0.000 0.424 17 S N -0.202 115.481 115.700 -0.028 0.000 2.370 17 S HA -0.125 4.344 4.470 -0.000 0.000 0.226 17 S C 2.064 176.640 174.600 -0.040 0.000 1.033 17 S CA 1.440 59.624 58.200 -0.025 0.000 1.011 17 S CB -0.467 62.724 63.200 -0.015 0.000 0.852 17 S HN 0.640 nan 8.310 nan 0.000 0.457 18 I N 0.960 121.497 120.570 -0.056 0.000 2.163 18 I HA -0.145 4.024 4.170 -0.000 0.000 0.240 18 I C 2.738 178.811 176.117 -0.072 0.000 1.081 18 I CA 1.563 62.820 61.300 -0.071 0.000 1.353 18 I CB -1.166 36.777 38.000 -0.094 0.000 1.054 18 I HN 0.322 nan 8.210 nan 0.000 0.407 19 T N 1.023 115.534 114.554 -0.072 0.000 2.597 19 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 19 T C 1.707 176.373 174.700 -0.057 0.000 1.053 19 T CA 2.216 64.275 62.100 -0.069 0.000 1.165 19 T CB -0.550 68.283 68.868 -0.059 0.000 0.863 19 T HN 0.616 nan 8.240 nan 0.000 0.427 20 E N 1.341 121.513 120.200 -0.046 0.000 2.110 20 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 20 E C 1.590 178.165 176.600 -0.041 0.000 0.988 20 E CA 1.607 57.984 56.400 -0.038 0.000 0.804 20 E CB -0.385 29.298 29.700 -0.029 0.000 0.745 20 E HN 0.353 nan 8.360 nan 0.000 0.458 21 D N 0.840 121.214 120.400 -0.044 0.000 2.178 21 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 21 D C 1.989 178.257 176.300 -0.053 0.000 0.980 21 D CA 0.933 54.906 54.000 -0.044 0.000 0.842 21 D CB -0.040 40.734 40.800 -0.044 0.000 0.948 21 D HN 0.248 nan 8.370 nan 0.000 0.472 22 L N 0.249 121.433 121.223 -0.065 0.000 2.068 22 L HA -0.040 4.300 4.340 -0.000 0.000 0.204 22 L C 2.211 179.035 176.870 -0.075 0.000 1.076 22 L CA 0.880 55.674 54.840 -0.077 0.000 0.753 22 L CB -0.215 41.789 42.059 -0.092 0.000 0.910 22 L HN -0.074 nan 8.230 nan 0.000 0.439 23 K N 0.307 120.668 120.400 -0.066 0.000 2.147 23 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 23 K C 2.167 178.734 176.600 -0.055 0.000 1.049 23 K CA 1.282 57.533 56.287 -0.061 0.000 0.936 23 K CB -0.203 32.268 32.500 -0.048 0.000 0.722 23 K HN 0.289 nan 8.250 nan 0.000 0.446 24 A N 2.009 124.800 122.820 -0.048 0.000 1.855 24 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 24 A C 2.058 179.616 177.584 -0.044 0.000 1.191 24 A CA 0.842 52.855 52.037 -0.040 0.000 0.613 24 A CB -0.585 18.395 19.000 -0.033 0.000 0.829 24 A HN 0.226 nan 8.150 nan 0.000 0.442 25 L N -1.153 120.039 121.223 -0.051 0.000 2.079 25 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 25 L C 1.582 178.412 176.870 -0.067 0.000 1.081 25 L CA 2.873 57.681 54.840 -0.053 0.000 0.752 25 L CB -0.840 41.183 42.059 -0.061 0.000 0.896 25 L HN 0.686 nan 8.230 nan 0.000 0.433 26 G N -1.323 107.425 108.800 -0.087 0.000 2.672 26 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.197 26 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.197 26 G C -0.081 174.719 174.900 -0.167 0.000 0.995 26 G CA 0.075 45.104 45.100 -0.117 0.000 0.754 26 G HN 0.228 nan 8.290 nan 0.000 0.505 27 L N 2.149 123.279 121.223 -0.155 0.000 2.559 27 L HA 0.578 4.917 4.340 -0.000 0.000 0.274 27 L C 0.552 177.343 176.870 -0.132 0.000 1.205 27 L CA 1.390 56.129 54.840 -0.168 0.000 0.907 27 L CB 0.032 42.011 42.059 -0.133 0.000 1.153 27 L HN 0.656 nan 8.230 nan 0.000 0.490 28 K N 4.899 125.216 120.400 -0.138 0.000 2.395 28 K HA 0.520 4.840 4.320 -0.000 0.000 0.247 28 K C -0.328 176.246 176.600 -0.044 0.000 0.973 28 K CA -0.615 55.622 56.287 -0.084 0.000 0.828 28 K CB 0.859 33.308 32.500 -0.085 0.000 1.272 28 K HN 0.719 nan 8.250 nan 0.000 0.439 29 K N -0.140 120.248 120.400 -0.020 0.000 2.397 29 K HA 0.244 4.563 4.320 -0.000 0.000 0.265 29 K C 1.334 177.941 176.600 0.011 0.000 0.982 29 K CA 1.845 58.134 56.287 0.004 0.000 0.931 29 K CB -0.051 32.451 32.500 0.004 0.000 0.943 29 K HN 1.327 nan 8.250 nan 0.000 0.501 30 G N 2.894 111.706 108.800 0.020 0.000 2.343 30 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 30 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 30 G C 0.337 175.263 174.900 0.043 0.000 0.989 30 G CA 0.849 45.956 45.100 0.013 0.000 0.627 30 G HN 0.693 nan 8.290 nan 0.000 0.549 31 M N 2.787 122.418 119.600 0.051 0.000 2.303 31 M HA 0.340 4.820 4.480 -0.000 0.000 0.350 31 M C 0.090 176.463 176.300 0.121 0.000 1.518 31 M CA 0.539 55.897 55.300 0.096 0.000 1.070 31 M CB 0.201 32.797 32.600 -0.005 0.000 1.910 31 M HN 0.126 nan 8.290 nan 0.000 0.458 32 T N 5.141 119.800 114.554 0.174 0.000 2.794 32 T HA 0.451 4.801 4.350 -0.000 0.000 0.296 32 T C -0.556 174.243 174.700 0.164 0.000 0.949 32 T CA -0.500 61.693 62.100 0.155 0.000 1.101 32 T CB 1.029 69.990 68.868 0.155 0.000 0.905 32 T HN 0.636 nan 8.240 nan 0.000 0.516 33 V N 4.279 124.258 119.914 0.108 0.000 3.130 33 V HA 0.788 4.908 4.120 -0.000 0.000 0.310 33 V C -1.694 174.406 176.094 0.009 0.000 1.158 33 V CA -1.104 61.236 62.300 0.067 0.000 1.029 33 V CB 2.370 34.203 31.823 0.016 0.000 1.057 33 V HN 0.697 nan 8.190 nan 0.000 0.436 34 L N 4.437 125.636 121.223 -0.040 0.000 2.333 34 L HA 0.769 5.108 4.340 -0.000 0.000 0.280 34 L C -0.894 175.854 176.870 -0.203 0.000 1.004 34 L CA -0.052 54.727 54.840 -0.101 0.000 0.820 34 L CB 1.741 43.752 42.059 -0.081 0.000 1.247 34 L HN 0.498 nan 8.230 nan 0.000 0.416 35 V N 4.610 124.359 119.914 -0.275 0.000 2.448 35 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 35 V C -0.868 174.977 176.094 -0.414 0.000 1.025 35 V CA -0.573 61.547 62.300 -0.300 0.000 0.859 35 V CB 1.426 33.095 31.823 -0.257 0.000 0.988 35 V HN 0.729 nan 8.190 nan 0.000 0.431 36 H N 2.148 121.190 119.070 -0.047 0.000 2.725 36 H HA 0.529 5.085 4.556 -0.000 0.000 0.283 36 H C 0.239 175.539 175.328 -0.047 0.000 1.110 36 H CA -0.193 55.842 56.048 -0.022 0.000 1.289 36 H CB 1.103 30.867 29.762 0.004 0.000 1.400 36 H HN 0.764 nan 8.280 nan 0.000 0.493 37 S N 1.816 117.527 115.700 0.018 0.000 2.718 37 S HA 0.659 5.129 4.470 -0.000 0.000 0.300 37 S C 0.007 174.603 174.600 -0.006 0.000 1.117 37 S CA -0.959 57.227 58.200 -0.023 0.000 1.002 37 S CB 2.112 65.260 63.200 -0.086 0.000 1.092 37 S HN 0.400 nan 8.310 nan 0.000 0.542 38 S N 0.622 116.307 115.700 -0.024 0.000 2.609 38 S HA 0.261 4.731 4.470 -0.000 0.000 0.250 38 S C 0.108 174.687 174.600 -0.035 0.000 1.112 38 S CA -0.746 57.443 58.200 -0.018 0.000 1.102 38 S CB 0.630 63.825 63.200 -0.009 0.000 1.124 38 S HN 0.754 nan 8.310 nan 0.000 0.460 39 L N 5.461 126.660 121.223 -0.041 0.000 2.127 39 L HA -0.022 4.317 4.340 -0.000 0.000 0.211 39 L C 2.386 179.228 176.870 -0.047 0.000 1.089 39 L CA 2.874 57.680 54.840 -0.058 0.000 0.757 39 L CB -0.889 41.133 42.059 -0.061 0.000 0.899 39 L HN 0.844 nan 8.230 nan 0.000 0.434 40 S N -1.114 114.572 115.700 -0.024 0.000 2.348 40 S HA -0.229 4.241 4.470 -0.000 0.000 0.221 40 S C 2.108 176.704 174.600 -0.005 0.000 1.033 40 S CA 1.358 59.553 58.200 -0.008 0.000 1.010 40 S CB -1.446 61.757 63.200 0.005 0.000 0.891 40 S HN 0.669 nan 8.310 nan 0.000 0.442 41 S N 2.327 118.021 115.700 -0.009 0.000 2.423 41 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 41 S C 1.618 176.212 174.600 -0.012 0.000 1.028 41 S CA 1.366 59.560 58.200 -0.009 0.000 1.000 41 S CB -0.919 62.272 63.200 -0.015 0.000 0.797 41 S HN 0.412 nan 8.310 nan 0.000 0.487 42 I N 2.039 122.595 120.570 -0.023 0.000 2.761 42 I HA 0.287 4.457 4.170 -0.000 0.000 0.261 42 I C 1.625 177.739 176.117 -0.005 0.000 1.198 42 I CA 0.670 61.953 61.300 -0.028 0.000 1.482 42 I CB -1.384 36.582 38.000 -0.057 0.000 1.100 42 I HN 0.674 nan 8.210 nan 0.000 0.445 43 G N -0.799 108.008 108.800 0.012 0.000 2.712 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.683 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.683 43 G C -0.683 174.265 174.900 0.080 0.000 1.320 43 G CA -0.580 44.558 45.100 0.063 0.000 0.847 43 G HN 0.248 nan 8.290 nan 0.000 0.553 44 W N 1.024 122.317 121.300 -0.011 0.000 2.385 44 W HA 0.411 5.071 4.660 -0.000 0.000 0.336 44 W C 0.927 177.439 176.519 -0.012 0.000 1.351 44 W CA 0.810 58.149 57.345 -0.010 0.000 1.295 44 W CB 0.289 29.745 29.460 -0.007 0.000 1.239 44 W HN 1.059 nan 8.180 nan 0.000 0.565 45 V N 4.716 124.146 119.914 -0.807 0.000 2.540 45 V HA 0.334 4.453 4.120 -0.000 0.000 0.302 45 V C -0.292 175.111 176.094 -1.152 0.000 1.035 45 V CA -1.467 60.414 62.300 -0.698 0.000 0.873 45 V CB 1.507 33.101 31.823 -0.381 0.000 0.992 45 V HN 0.605 nan 8.190 nan 0.000 0.428 46 N N 3.840 122.045 118.700 -0.825 0.000 2.406 46 N HA 0.435 5.175 4.740 -0.000 0.000 0.274 46 N C 1.070 176.386 175.510 -0.324 0.000 1.249 46 N CA 1.580 54.289 53.050 -0.567 0.000 0.951 46 N CB 0.233 38.661 38.487 -0.099 0.000 1.241 46 N HN 1.665 nan 8.380 nan 0.000 0.485 47 G N 1.994 110.611 108.800 -0.306 0.000 2.134 47 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.209 47 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.209 47 G C 0.825 175.611 174.900 -0.190 0.000 0.993 47 G CA 0.167 45.168 45.100 -0.165 0.000 0.669 47 G HN 1.158 nan 8.290 nan 0.000 0.519 48 G N 0.358 108.974 108.800 -0.307 0.000 2.582 48 G HA2 0.054 4.014 3.960 -0.000 0.000 0.369 48 G HA3 0.054 4.014 3.960 -0.000 0.000 0.369 48 G C 1.809 176.604 174.900 -0.176 0.000 1.370 48 G CA 2.548 47.494 45.100 -0.256 0.000 0.955 48 G HN 1.939 nan 8.290 nan 0.000 0.525 49 A N -1.161 121.587 122.820 -0.120 0.000 1.903 49 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 49 A C 2.979 180.508 177.584 -0.092 0.000 1.191 49 A CA 4.117 56.096 52.037 -0.096 0.000 0.638 49 A CB -1.086 17.884 19.000 -0.052 0.000 0.823 49 A HN 2.195 nan 8.150 nan 0.000 0.451 50 V N -0.386 119.501 119.914 -0.045 0.000 2.380 50 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 50 V C 2.528 178.577 176.094 -0.075 0.000 1.063 50 V CA 2.737 65.033 62.300 -0.007 0.000 1.055 50 V CB -1.044 30.823 31.823 0.072 0.000 0.657 50 V HN 0.672 nan 8.190 nan 0.000 0.455 51 A N -0.509 122.251 122.820 -0.101 0.000 1.930 51 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 51 A C 2.341 179.834 177.584 -0.152 0.000 1.175 51 A CA 2.062 54.027 52.037 -0.119 0.000 0.627 51 A CB -0.725 18.192 19.000 -0.138 0.000 0.815 51 A HN 0.559 nan 8.150 nan 0.000 0.443 52 V N 0.250 120.062 119.914 -0.169 0.000 2.307 52 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 52 V C 2.405 178.347 176.094 -0.254 0.000 1.045 52 V CA 1.951 64.136 62.300 -0.192 0.000 1.024 52 V CB -0.733 30.980 31.823 -0.183 0.000 0.651 52 V HN 0.569 nan 8.190 nan 0.000 0.449 53 I N -0.099 120.293 120.570 -0.298 0.000 2.208 53 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 53 I C 2.736 178.572 176.117 -0.468 0.000 1.097 53 I CA 1.674 62.709 61.300 -0.442 0.000 1.363 53 I CB -0.476 37.231 38.000 -0.489 0.000 1.051 53 I HN 0.385 nan 8.210 nan 0.000 0.413 54 Q N 0.615 120.200 119.800 -0.358 0.000 2.124 54 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 54 Q C 2.476 178.338 176.000 -0.230 0.000 0.977 54 Q CA 1.639 57.277 55.803 -0.276 0.000 0.850 54 Q CB -0.290 28.370 28.738 -0.130 0.000 0.901 54 Q HN 0.600 nan 8.270 nan 0.000 0.429 55 A N 1.283 123.981 122.820 -0.204 0.000 1.858 55 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 55 A C 2.128 179.602 177.584 -0.183 0.000 1.190 55 A CA 1.153 53.092 52.037 -0.163 0.000 0.617 55 A CB -0.798 18.114 19.000 -0.146 0.000 0.827 55 A HN 0.283 nan 8.150 nan 0.000 0.443 56 L N -0.513 120.567 121.223 -0.238 0.000 2.081 56 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 56 L C 2.465 179.193 176.870 -0.238 0.000 1.080 56 L CA 1.340 56.037 54.840 -0.239 0.000 0.754 56 L CB -0.614 41.256 42.059 -0.315 0.000 0.893 56 L HN 0.379 nan 8.230 nan 0.000 0.433 57 I N -0.323 120.030 120.570 -0.363 0.000 2.315 57 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 57 I C 1.989 178.025 176.117 -0.136 0.000 1.117 57 I CA 1.076 62.115 61.300 -0.435 0.000 1.404 57 I CB -0.318 37.261 38.000 -0.702 0.000 1.071 57 I HN 0.254 nan 8.210 nan 0.000 0.419 58 D N 0.310 120.638 120.400 -0.120 0.000 2.123 58 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 58 D C 2.314 178.598 176.300 -0.027 0.000 0.976 58 D CA 1.022 54.993 54.000 -0.048 0.000 0.831 58 D CB -0.145 40.621 40.800 -0.057 0.000 0.974 58 D HN 0.100 nan 8.370 nan 0.000 0.469 59 V N 0.460 120.344 119.914 -0.050 0.000 2.229 59 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 59 V C 2.618 178.706 176.094 -0.011 0.000 1.042 59 V CA 1.099 63.374 62.300 -0.040 0.000 1.000 59 V CB -0.672 31.111 31.823 -0.066 0.000 0.637 59 V HN 0.038 nan 8.190 nan 0.000 0.446 60 V N -0.818 119.097 119.914 0.002 0.000 2.490 60 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 60 V C 1.045 177.207 176.094 0.114 0.000 1.061 60 V CA 1.473 63.807 62.300 0.056 0.000 1.064 60 V CB -1.232 30.645 31.823 0.090 0.000 0.670 60 V HN 0.810 nan 8.190 nan 0.000 0.461 61 T N -0.959 113.691 114.554 0.160 0.000 0.541 61 T HA -0.242 4.108 4.350 -0.000 0.000 0.774 61 T C 0.845 175.699 174.700 0.257 0.000 0.992 61 T CA 0.691 62.911 62.100 0.201 0.000 4.077 61 T CB -0.407 68.517 68.868 0.093 0.000 2.303 61 T HN 0.603 nan 8.240 nan 0.000 0.398 62 E N 1.317 121.626 120.200 0.181 0.000 2.219 62 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 62 E C 2.642 179.165 176.600 -0.127 0.000 0.998 62 E CA 1.603 57.963 56.400 -0.068 0.000 0.818 62 E CB -0.266 29.384 29.700 -0.082 0.000 0.741 62 E HN 0.850 nan 8.360 nan 0.000 0.477 63 E N 1.384 121.555 120.200 -0.048 0.000 2.153 63 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 63 E C 1.216 177.760 176.600 -0.094 0.000 0.988 63 E CA 1.173 57.524 56.400 -0.082 0.000 0.811 63 E CB -0.526 29.152 29.700 -0.037 0.000 0.746 63 E HN 0.317 nan 8.360 nan 0.000 0.466 64 G N -1.409 107.385 108.800 -0.011 0.000 2.537 64 G HA2 0.510 4.470 3.960 -0.000 0.000 0.297 64 G HA3 0.510 4.470 3.960 -0.000 0.000 0.297 64 G C -0.305 174.613 174.900 0.030 0.000 1.310 64 G CA 0.489 45.607 45.100 0.030 0.000 1.027 64 G HN 0.252 nan 8.290 nan 0.000 0.505 65 T N 0.370 114.987 114.554 0.106 0.000 3.011 65 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 65 T C -0.443 174.387 174.700 0.215 0.000 0.997 65 T CA -0.134 62.051 62.100 0.141 0.000 1.007 65 T CB 1.051 69.984 68.868 0.110 0.000 1.017 65 T HN 0.382 nan 8.240 nan 0.000 0.443 66 I N 2.962 123.743 120.570 0.353 0.000 2.354 66 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 66 I C -0.478 175.830 176.117 0.317 0.000 0.989 66 I CA -1.055 60.412 61.300 0.278 0.000 1.188 66 I CB 1.531 39.678 38.000 0.244 0.000 1.342 66 I HN 0.230 nan 8.210 nan 0.000 0.457 67 V N 7.243 127.267 119.914 0.184 0.000 2.656 67 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 67 V C -0.137 176.050 176.094 0.155 0.000 1.051 67 V CA -0.496 61.932 62.300 0.214 0.000 0.893 67 V CB 2.097 33.986 31.823 0.110 0.000 0.999 67 V HN 0.683 nan 8.190 nan 0.000 0.426 68 M N 6.230 125.992 119.600 0.270 0.000 2.572 68 M HA 0.540 5.020 4.480 -0.000 0.000 0.299 68 M C -2.991 173.489 176.300 0.301 0.000 1.205 68 M CA -1.760 53.645 55.300 0.176 0.000 0.876 68 M CB 3.203 35.873 32.600 0.116 0.000 1.728 68 M HN 0.305 nan 8.290 nan 0.000 0.458 69 P HA 0.152 nan 4.420 nan 0.000 0.287 69 P C -0.625 176.666 177.300 -0.016 0.000 1.281 69 P CA -0.359 62.736 63.100 -0.010 0.000 0.781 69 P CB 0.787 32.448 31.700 -0.064 0.000 0.903 70 S N 2.397 118.065 115.700 -0.053 0.000 2.497 70 S HA 0.166 4.636 4.470 -0.000 0.000 0.193 70 S C 0.229 174.810 174.600 -0.032 0.000 1.360 70 S CA -0.703 57.508 58.200 0.018 0.000 1.204 70 S CB -0.364 62.890 63.200 0.090 0.000 1.171 70 S HN 0.350 nan 8.310 nan 0.000 0.502 71 Q N 1.619 121.380 119.800 -0.064 0.000 2.352 71 Q HA 0.339 4.679 4.340 -0.000 0.000 0.260 71 Q C -0.304 175.672 176.000 -0.039 0.000 0.976 71 Q CA -0.171 55.589 55.803 -0.072 0.000 0.881 71 Q CB 0.770 29.495 28.738 -0.023 0.000 1.235 71 Q HN 0.706 nan 8.270 nan 0.000 0.419 72 S N -0.142 115.514 115.700 -0.074 0.000 2.128 72 S HA 0.202 4.671 4.470 -0.000 0.000 0.157 72 S C 0.569 175.113 174.600 -0.093 0.000 1.650 72 S CA -0.630 57.546 58.200 -0.040 0.000 1.269 72 S CB 0.290 63.513 63.200 0.039 0.000 1.227 72 S HN 0.430 nan 8.310 nan 0.000 0.405 73 V N 0.961 120.811 119.914 -0.107 0.000 2.688 73 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 73 V C 3.075 179.110 176.094 -0.098 0.000 1.084 73 V CA 2.397 64.622 62.300 -0.124 0.000 1.103 73 V CB -1.640 30.138 31.823 -0.076 0.000 0.688 73 V HN 0.903 nan 8.190 nan 0.000 0.480 74 E N 0.141 120.266 120.200 -0.125 0.000 2.267 74 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 74 E C 1.317 177.912 176.600 -0.008 0.000 0.998 74 E CA 1.062 57.342 56.400 -0.200 0.000 0.830 74 E CB -0.511 29.075 29.700 -0.190 0.000 0.751 74 E HN 0.564 nan 8.360 nan 0.000 0.491 75 L N 1.469 122.719 121.223 0.045 0.000 2.480 75 L HA 0.383 4.722 4.340 -0.000 0.000 0.243 75 L C 0.364 177.310 176.870 0.127 0.000 1.315 75 L CA 0.215 55.129 54.840 0.123 0.000 1.231 75 L CB 0.008 42.104 42.059 0.061 0.000 1.444 75 L HN 0.198 nan 8.230 nan 0.000 0.409 76 S N -0.669 115.235 115.700 0.340 0.000 2.740 76 S HA 0.384 4.854 4.470 -0.000 0.000 0.300 76 S C -1.146 173.760 174.600 0.509 0.000 1.147 76 S CA -0.832 57.576 58.200 0.347 0.000 0.871 76 S CB 1.385 64.790 63.200 0.342 0.000 1.173 76 S HN 0.424 nan 8.310 nan 0.000 0.510 77 D N 1.894 122.454 120.400 0.268 0.000 2.325 77 D HA 0.225 4.865 4.640 -0.000 0.000 0.251 77 D C -1.300 174.608 176.300 -0.653 0.000 1.196 77 D CA -1.792 52.222 54.000 0.024 0.000 0.866 77 D CB 1.462 42.270 40.800 0.013 0.000 1.101 77 D HN 0.265 nan 8.370 nan 0.000 0.476 78 P HA -0.269 nan 4.420 nan 0.000 0.218 78 P C 1.156 177.330 177.300 -1.876 0.000 1.147 78 P CA 1.695 63.412 63.100 -2.304 0.000 0.827 78 P CB 0.055 30.697 31.700 -1.764 0.000 0.778 79 K N -0.090 119.308 120.400 -1.670 0.000 2.209 79 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 79 K C 2.132 178.305 176.600 -0.713 0.000 1.048 79 K CA 2.073 57.375 56.287 -1.643 0.000 0.940 79 K CB -1.763 30.123 32.500 -1.023 0.000 0.729 79 K HN 0.468 nan 8.250 nan 0.000 0.451 80 E N -0.549 119.373 120.200 -0.463 0.000 2.340 80 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 80 E C 0.849 177.523 176.600 0.124 0.000 0.996 80 E CA 0.031 56.369 56.400 -0.104 0.000 0.869 80 E CB -0.543 29.149 29.700 -0.013 0.000 0.835 80 E HN 0.652 nan 8.360 nan 0.000 0.493 86 V N 3.284 123.402 119.914 0.340 0.000 2.628 86 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 86 V C -2.081 174.192 176.094 0.297 0.000 1.045 86 V CA -1.486 61.021 62.300 0.345 0.000 0.905 86 V CB 2.125 34.241 31.823 0.489 0.000 0.997 86 V HN 0.597 nan 8.190 nan 0.000 0.436 87 P HA 0.177 nan 4.420 nan 0.000 0.263 87 P C 0.683 177.754 177.300 -0.382 0.000 1.195 87 P CA 0.412 63.467 63.100 -0.074 0.000 0.762 87 P CB 0.755 32.422 31.700 -0.055 0.000 0.799 88 E N 2.608 122.342 120.200 -0.777 0.000 2.284 88 E HA -0.270 4.080 4.350 -0.000 0.000 0.200 88 E C 1.943 177.923 176.600 -1.033 0.000 1.008 88 E CA 2.363 57.746 56.400 -1.693 0.000 0.829 88 E CB -1.291 27.655 29.700 -1.257 0.000 0.744 88 E HN 0.730 nan 8.360 nan 0.000 0.491 89 E N -1.332 118.566 120.200 -0.504 0.000 2.012 89 E HA -0.074 4.275 4.350 -0.000 0.000 0.197 89 E C 2.439 178.942 176.600 -0.163 0.000 1.007 89 E CA 2.453 58.692 56.400 -0.269 0.000 0.816 89 E CB -1.743 27.860 29.700 -0.162 0.000 0.762 89 E HN 1.385 nan 8.360 nan 0.000 0.451 90 W N 0.032 121.284 121.300 -0.081 0.000 2.341 90 W HA 0.015 4.674 4.660 -0.000 0.000 0.283 90 W C 2.074 178.649 176.519 0.094 0.000 1.215 90 W CA 1.330 58.691 57.345 0.027 0.000 1.211 90 W CB -1.343 28.169 29.460 0.087 0.000 1.131 90 W HN 0.565 nan 8.180 nan 0.000 0.552 91 W N 0.641 121.839 121.300 -0.170 0.000 2.255 91 W HA -0.229 4.431 4.660 -0.000 0.000 0.318 91 W C 1.908 178.265 176.519 -0.270 0.000 1.277 91 W CA 1.396 58.585 57.345 -0.261 0.000 1.286 91 W CB -1.411 27.902 29.460 -0.244 0.000 1.132 91 W HN 0.269 nan 8.180 nan 0.000 0.504 92 D N -1.234 119.180 120.400 0.024 0.000 2.323 92 D HA -0.013 4.627 4.640 -0.000 0.000 0.209 92 D C 2.168 178.403 176.300 -0.108 0.000 0.973 92 D CA 0.770 54.721 54.000 -0.082 0.000 0.874 92 D CB -0.163 40.600 40.800 -0.062 0.000 0.930 92 D HN 0.229 nan 8.370 nan 0.000 0.521 93 I N 0.418 120.951 120.570 -0.061 0.000 2.852 93 I HA -0.058 4.112 4.170 -0.000 0.000 0.264 93 I C 2.029 178.118 176.117 -0.048 0.000 1.179 93 I CA 0.260 61.532 61.300 -0.047 0.000 1.480 93 I CB 0.293 38.285 38.000 -0.013 0.000 1.111 93 I HN -0.169 nan 8.210 nan 0.000 0.441 94 I N 0.880 121.416 120.570 -0.056 0.000 2.142 94 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 94 I C 2.588 178.634 176.117 -0.118 0.000 1.078 94 I CA 1.413 62.692 61.300 -0.036 0.000 1.343 94 I CB -0.427 37.523 38.000 -0.083 0.000 1.046 94 I HN 0.164 nan 8.210 nan 0.000 0.405 95 R N 0.565 120.847 120.500 -0.363 0.000 2.105 95 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 95 R C 2.468 178.546 176.300 -0.370 0.000 1.135 95 R CA 1.844 57.488 56.100 -0.761 0.000 0.967 95 R CB -0.574 28.963 30.300 -1.272 0.000 0.861 95 R HN 0.508 nan 8.270 nan 0.000 0.442 96 E N 0.574 120.647 120.200 -0.211 0.000 2.152 96 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 96 E C 1.628 178.237 176.600 0.015 0.000 0.983 96 E CA 1.315 57.670 56.400 -0.075 0.000 0.818 96 E CB -0.184 29.473 29.700 -0.071 0.000 0.758 96 E HN 0.495 nan 8.360 nan 0.000 0.467 97 S N -1.407 114.309 115.700 0.028 0.000 2.578 97 S HA 0.339 4.809 4.470 -0.000 0.000 0.231 97 S C 0.787 175.456 174.600 0.115 0.000 0.994 97 S CA -0.096 58.145 58.200 0.068 0.000 0.956 97 S CB -0.510 62.722 63.200 0.053 0.000 0.870 97 S HN 0.417 nan 8.310 nan 0.000 0.494 98 M N 3.485 123.182 119.600 0.162 0.000 2.307 98 M HA 0.300 4.780 4.480 -0.000 0.000 0.346 98 M C -2.705 173.723 176.300 0.214 0.000 1.552 98 M CA -1.553 53.889 55.300 0.236 0.000 1.116 98 M CB 0.273 33.104 32.600 0.384 0.000 1.889 98 M HN -0.054 nan 8.290 nan 0.000 0.460 99 P HA 0.117 nan 4.420 nan 0.000 0.268 99 P C -1.074 176.330 177.300 0.173 0.000 1.204 99 P CA -0.128 63.070 63.100 0.163 0.000 0.768 99 P CB 0.524 32.316 31.700 0.153 0.000 0.842 100 A N 3.532 126.441 122.820 0.148 0.000 2.492 100 A HA 0.092 4.412 4.320 -0.000 0.000 0.236 100 A C -0.285 177.352 177.584 0.088 0.000 1.078 100 A CA 0.016 52.121 52.037 0.114 0.000 0.773 100 A CB -0.461 18.584 19.000 0.075 0.000 1.023 100 A HN 0.581 nan 8.150 nan 0.000 0.504 101 Y N 1.886 122.157 120.300 -0.048 0.000 2.346 101 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 101 Y C 0.114 175.889 175.900 -0.208 0.000 1.178 101 Y CA -0.207 57.828 58.100 -0.109 0.000 1.331 101 Y CB 0.615 39.000 38.460 -0.125 0.000 1.253 101 Y HN 0.660 nan 8.280 nan 0.000 0.529 102 N N 3.407 121.256 118.700 -1.418 0.000 2.629 102 N HA 0.029 4.769 4.740 -0.000 0.000 0.277 102 N C 0.313 175.019 175.510 -1.340 0.000 1.188 102 N CA 0.493 52.732 53.050 -1.351 0.000 0.835 102 N CB 1.363 38.947 38.487 -1.505 0.000 1.420 102 N HN 0.865 nan 8.380 nan 0.000 0.542 103 S N 3.384 118.401 115.700 -1.138 0.000 2.414 103 S HA -0.277 4.192 4.470 -0.000 0.000 0.241 103 S C 1.042 175.479 174.600 -0.273 0.000 1.079 103 S CA 1.714 59.660 58.200 -0.423 0.000 1.087 103 S CB -0.478 62.670 63.200 -0.087 0.000 0.927 103 S HN 0.657 nan 8.310 nan 0.000 0.456 104 N N 1.008 119.523 118.700 -0.309 0.000 2.575 104 N HA 0.114 4.854 4.740 -0.000 0.000 0.192 104 N C 0.459 175.962 175.510 -0.012 0.000 1.200 104 N CA 0.909 53.881 53.050 -0.130 0.000 0.897 104 N CB -0.029 38.419 38.487 -0.066 0.000 0.990 104 N HN 0.970 nan 8.380 nan 0.000 0.449 105 Y N -5.346 114.890 120.300 -0.107 0.000 3.198 105 Y HA 0.259 4.809 4.550 -0.000 0.000 0.316 105 Y C -0.847 175.020 175.900 -0.056 0.000 0.982 105 Y CA -0.847 57.212 58.100 -0.068 0.000 1.263 105 Y CB -0.696 37.727 38.460 -0.061 0.000 1.375 105 Y HN -0.284 nan 8.280 nan 0.000 0.574 106 T N 6.776 121.317 114.554 -0.021 0.000 2.727 106 T HA 0.357 4.706 4.350 -0.000 0.000 0.298 106 T C -2.485 172.288 174.700 0.123 0.000 0.942 106 T CA -1.085 61.070 62.100 0.091 0.000 0.997 106 T CB 1.142 70.052 68.868 0.070 0.000 0.917 106 T HN 0.122 nan 8.240 nan 0.000 0.487 107 P HA 0.042 nan 4.420 nan 0.000 0.269 107 P C 0.055 177.399 177.300 0.073 0.000 1.211 107 P CA -0.208 62.943 63.100 0.085 0.000 0.781 107 P CB 0.294 32.034 31.700 0.067 0.000 0.877 108 T N -1.945 112.645 114.554 0.060 0.000 2.907 108 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 108 T C 0.197 174.911 174.700 0.023 0.000 1.004 108 T CA -0.653 61.474 62.100 0.044 0.000 1.063 108 T CB -0.173 68.727 68.868 0.052 0.000 0.992 108 T HN 0.282 nan 8.240 nan 0.000 0.483 109 T N 2.754 117.312 114.554 0.006 0.000 2.905 109 T HA 0.261 4.610 4.350 -0.000 0.000 0.299 109 T C 2.101 176.804 174.700 0.004 0.000 1.024 109 T CA 0.348 62.442 62.100 -0.009 0.000 1.151 109 T CB 0.206 69.066 68.868 -0.014 0.000 0.987 109 T HN 0.899 nan 8.240 nan 0.000 0.535 110 R N 3.332 123.830 120.500 -0.004 0.000 2.189 110 R HA -0.181 4.159 4.340 -0.000 0.000 0.252 110 R C 2.437 178.745 176.300 0.013 0.000 1.134 110 R CA 2.396 58.498 56.100 0.004 0.000 0.954 110 R CB -1.941 28.357 30.300 -0.004 0.000 0.890 110 R HN 0.878 nan 8.270 nan 0.000 0.443 111 G N -0.903 107.905 108.800 0.013 0.000 3.186 111 G HA2 0.177 4.137 3.960 -0.000 0.000 0.214 111 G HA3 0.177 4.137 3.960 -0.000 0.000 0.214 111 G C 1.208 176.129 174.900 0.035 0.000 1.222 111 G CA 0.402 45.515 45.100 0.022 0.000 0.921 111 G HN 0.443 nan 8.290 nan 0.000 0.504 112 M N 0.053 119.675 119.600 0.038 0.000 2.466 112 M HA 0.246 4.726 4.480 -0.000 0.000 0.265 112 M C 1.183 177.514 176.300 0.053 0.000 1.122 112 M CA 1.145 56.478 55.300 0.054 0.000 1.157 112 M CB -0.334 32.296 32.600 0.050 0.000 1.352 112 M HN 0.355 nan 8.290 nan 0.000 0.464 113 G N 0.002 108.825 108.800 0.038 0.000 2.459 113 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.685 113 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.685 113 G C -0.271 174.644 174.900 0.024 0.000 1.303 113 G CA -0.474 44.642 45.100 0.027 0.000 0.907 113 G HN 0.246 nan 8.290 nan 0.000 0.632 114 Q N -0.251 119.556 119.800 0.011 0.000 2.096 114 Q HA 0.043 4.383 4.340 -0.000 0.000 0.197 114 Q C 3.368 179.378 176.000 0.016 0.000 0.964 114 Q CA 2.175 57.985 55.803 0.012 0.000 0.838 114 Q CB -0.177 28.560 28.738 -0.001 0.000 0.906 114 Q HN 1.348 nan 8.270 nan 0.000 0.444 115 I N -0.595 119.969 120.570 -0.009 0.000 2.361 115 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 115 I C 2.296 178.436 176.117 0.038 0.000 1.133 115 I CA 1.375 62.660 61.300 -0.025 0.000 1.413 115 I CB -1.315 36.622 38.000 -0.105 0.000 1.073 115 I HN 0.068 nan 8.210 nan 0.000 0.424 116 V N -0.057 119.889 119.914 0.054 0.000 2.237 116 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 116 V C 2.576 178.770 176.094 0.167 0.000 1.046 116 V CA 2.058 64.438 62.300 0.134 0.000 1.007 116 V CB -0.975 30.908 31.823 0.099 0.000 0.638 116 V HN 0.690 nan 8.190 nan 0.000 0.445 117 E N -0.158 120.107 120.200 0.108 0.000 2.187 117 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 117 E C 2.033 178.700 176.600 0.112 0.000 1.004 117 E CA 1.582 58.040 56.400 0.097 0.000 0.813 117 E CB -0.237 29.503 29.700 0.068 0.000 0.736 117 E HN 0.472 nan 8.360 nan 0.000 0.468 118 L N -0.441 120.859 121.223 0.128 0.000 2.249 118 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 118 L C 2.011 179.021 176.870 0.232 0.000 1.090 118 L CA 0.955 55.885 54.840 0.149 0.000 0.802 118 L CB -0.470 41.666 42.059 0.127 0.000 0.947 118 L HN -0.043 nan 8.230 nan 0.000 0.453 119 F N 1.711 121.693 119.950 0.053 0.000 2.134 119 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 119 F C 2.507 178.375 175.800 0.113 0.000 1.097 119 F CA 1.959 59.989 58.000 0.050 0.000 1.264 119 F CB -0.364 38.631 39.000 -0.008 0.000 1.001 119 F HN 0.229 nan 8.300 nan 0.000 0.479 120 R N -0.197 120.350 120.500 0.078 0.000 2.293 120 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 120 R C 1.638 177.933 176.300 -0.008 0.000 1.091 120 R CA 1.403 57.495 56.100 -0.013 0.000 1.004 120 R CB -1.107 29.233 30.300 0.067 0.000 0.865 120 R HN 0.389 nan 8.270 nan 0.000 0.469 121 S N -1.500 114.225 115.700 0.040 0.000 2.523 121 S HA 0.057 4.526 4.470 -0.000 0.000 0.217 121 S C 0.225 174.851 174.600 0.043 0.000 0.996 121 S CA -0.816 57.407 58.200 0.039 0.000 0.921 121 S CB -0.201 63.029 63.200 0.050 0.000 0.829 121 S HN 0.330 nan 8.310 nan 0.000 0.495 122 Y N 4.108 124.372 120.300 -0.060 0.000 2.597 122 Y HA 0.291 4.841 4.550 -0.000 0.000 0.336 122 Y C -2.449 173.432 175.900 -0.031 0.000 1.216 122 Y CA -1.519 56.557 58.100 -0.041 0.000 1.463 122 Y CB 0.043 38.483 38.460 -0.033 0.000 1.303 122 Y HN 0.073 nan 8.280 nan 0.000 0.576 123 P HA -0.178 nan 4.420 nan 0.000 0.261 123 P C -0.494 176.926 177.300 0.200 0.000 1.158 123 P CA 1.428 64.512 63.100 -0.026 0.000 0.758 123 P CB 0.096 31.714 31.700 -0.137 0.000 0.763 124 E N -0.985 119.287 120.200 0.121 0.000 2.494 124 E HA -0.246 4.103 4.350 -0.000 0.000 0.249 124 E C -0.931 175.762 176.600 0.155 0.000 1.184 124 E CA 0.134 56.606 56.400 0.119 0.000 0.727 124 E CB -2.135 27.631 29.700 0.109 0.000 1.281 124 E HN 0.074 nan 8.360 nan 0.000 0.405 125 V N 0.304 120.294 119.914 0.126 0.000 2.743 125 V HA 0.686 4.806 4.120 -0.000 0.000 0.301 125 V C 0.712 176.798 176.094 -0.014 0.000 1.057 125 V CA 0.358 62.676 62.300 0.031 0.000 1.006 125 V CB 1.447 33.099 31.823 -0.285 0.000 1.024 125 V HN 0.509 nan 8.190 nan 0.000 0.473 126 K N 2.839 123.234 120.400 -0.007 0.000 2.340 126 K HA 0.885 5.205 4.320 -0.000 0.000 0.244 126 K C -0.643 175.989 176.600 0.054 0.000 0.973 126 K CA -0.995 55.305 56.287 0.022 0.000 0.828 126 K CB 1.858 34.377 32.500 0.031 0.000 1.226 126 K HN 0.725 nan 8.250 nan 0.000 0.437 127 R N 1.112 121.659 120.500 0.079 0.000 2.575 127 R HA 0.421 4.761 4.340 -0.000 0.000 0.293 127 R C -0.023 176.379 176.300 0.170 0.000 0.983 127 R CA -0.170 56.011 56.100 0.134 0.000 0.887 127 R CB 1.673 32.047 30.300 0.123 0.000 1.184 127 R HN 1.017 nan 8.270 nan 0.000 0.445 128 S N 2.116 117.957 115.700 0.235 0.000 2.598 128 S HA -0.007 4.463 4.470 -0.000 0.000 0.256 128 S C 0.297 175.057 174.600 0.266 0.000 1.350 128 S CA -0.450 57.915 58.200 0.274 0.000 0.984 128 S CB 0.567 64.031 63.200 0.439 0.000 0.930 128 S HN 0.699 nan 8.310 nan 0.000 0.577 129 N N 0.968 119.808 118.700 0.233 0.000 3.234 129 N HA 0.199 4.939 4.740 -0.000 0.000 0.272 129 N C -1.027 174.490 175.510 0.013 0.000 1.254 129 N CA -0.211 52.954 53.050 0.192 0.000 1.087 129 N CB -0.133 38.431 38.487 0.127 0.000 1.356 129 N HN 0.685 nan 8.380 nan 0.000 0.511 130 H N 1.497 120.394 119.070 -0.288 0.000 2.717 130 H HA 0.358 4.913 4.556 -0.000 0.000 0.366 130 H C -2.348 172.285 175.328 -1.157 0.000 1.132 130 H CA -1.924 53.744 56.048 -0.633 0.000 1.180 130 H CB 2.699 31.973 29.762 -0.814 0.000 1.678 130 H HN 0.239 nan 8.280 nan 0.000 0.537 131 P HA 0.031 nan 4.420 nan 0.000 0.240 131 P C 0.157 177.161 177.300 -0.494 0.000 1.190 131 P CA 0.605 63.072 63.100 -1.055 0.000 0.781 131 P CB 1.296 32.674 31.700 -0.537 0.000 0.931 132 N N -1.049 117.534 118.700 -0.195 0.000 2.677 132 N HA 0.051 4.791 4.740 -0.000 0.000 0.242 132 N C 0.319 175.497 175.510 -0.553 0.000 1.044 132 N CA 0.650 53.439 53.050 -0.436 0.000 0.934 132 N CB -0.207 37.873 38.487 -0.678 0.000 1.595 132 N HN 0.063 nan 8.380 nan 0.000 0.459 133 Y N 1.725 121.703 120.300 -0.537 0.000 2.801 133 Y HA 0.381 4.931 4.550 -0.000 0.000 0.318 133 Y C 0.872 176.448 175.900 -0.540 0.000 1.073 133 Y CA -1.304 56.448 58.100 -0.579 0.000 1.360 133 Y CB -0.569 37.567 38.460 -0.540 0.000 1.220 133 Y HN -0.073 nan 8.280 nan 0.000 0.536 134 S N -0.429 115.120 115.700 -0.252 0.000 2.596 134 S HA 0.481 4.951 4.470 -0.000 0.000 0.260 134 S C -0.617 173.858 174.600 -0.208 0.000 1.336 134 S CA -0.196 57.987 58.200 -0.028 0.000 0.993 134 S CB 0.724 63.946 63.200 0.037 0.000 0.923 134 S HN 0.162 nan 8.310 nan 0.000 0.567 135 F N -0.971 119.095 119.950 0.192 0.000 2.588 135 F HA 0.580 5.107 4.527 -0.000 0.000 0.314 135 F C -0.318 175.569 175.800 0.146 0.000 1.069 135 F CA -0.982 57.107 58.000 0.147 0.000 0.931 135 F CB 2.323 41.385 39.000 0.103 0.000 1.260 135 F HN 0.620 nan 8.300 nan 0.000 0.465 136 V N 0.299 120.425 119.914 0.353 0.000 2.628 136 V HA 0.992 5.112 4.120 -0.000 0.000 0.306 136 V C -0.677 175.598 176.094 0.301 0.000 1.045 136 V CA -1.015 61.440 62.300 0.259 0.000 0.905 136 V CB 1.091 33.046 31.823 0.220 0.000 0.997 136 V HN 0.991 nan 8.190 nan 0.000 0.436 137 A N 3.336 126.278 122.820 0.203 0.000 2.488 137 A HA 0.800 5.120 4.320 -0.000 0.000 0.298 137 A C -1.740 175.976 177.584 0.220 0.000 1.044 137 A CA -0.510 51.676 52.037 0.248 0.000 0.693 137 A CB 1.591 20.694 19.000 0.172 0.000 1.272 137 A HN 1.388 nan 8.150 nan 0.000 0.402 138 W N 2.209 123.586 121.300 0.128 0.000 2.739 138 W HA 0.619 5.279 4.660 -0.000 0.000 0.331 138 W C 0.159 176.739 176.519 0.101 0.000 1.049 138 W CA 0.807 58.206 57.345 0.091 0.000 1.234 138 W CB 1.899 31.462 29.460 0.171 0.000 1.404 138 W HN 1.797 nan 8.180 nan 0.000 0.477 139 G N 2.004 110.356 108.800 -0.747 0.000 2.340 139 G HA2 0.291 4.251 3.960 -0.000 0.000 0.527 139 G HA3 0.291 4.251 3.960 -0.000 0.000 0.527 139 G C 0.155 174.803 174.900 -0.420 0.000 1.381 139 G CA 0.022 44.713 45.100 -0.681 0.000 1.001 139 G HN 0.938 nan 8.290 nan 0.000 0.626 140 K N -0.738 119.440 120.400 -0.371 0.000 2.044 140 K HA -0.123 4.196 4.320 -0.000 0.000 0.210 140 K C 2.012 178.530 176.600 -0.137 0.000 1.049 140 K CA 2.585 58.704 56.287 -0.280 0.000 0.927 140 K CB -1.115 31.181 32.500 -0.339 0.000 0.713 140 K HN 0.867 nan 8.250 nan 0.000 0.443 141 H N 0.258 119.273 119.070 -0.092 0.000 2.555 141 H HA 0.020 4.576 4.556 -0.000 0.000 0.269 141 H C 2.219 177.518 175.328 -0.048 0.000 0.988 141 H CA 0.608 56.621 56.048 -0.058 0.000 1.178 141 H CB 0.316 30.055 29.762 -0.039 0.000 1.373 141 H HN 0.715 nan 8.280 nan 0.000 0.588 142 K N 1.130 121.563 120.400 0.055 0.000 2.077 142 K HA -0.252 4.068 4.320 -0.000 0.000 0.213 142 K C 1.361 177.980 176.600 0.032 0.000 1.051 142 K CA 2.256 58.567 56.287 0.041 0.000 0.929 142 K CB -0.248 32.258 32.500 0.010 0.000 0.715 142 K HN 0.178 nan 8.250 nan 0.000 0.451 143 N N 1.014 119.724 118.700 0.016 0.000 2.149 143 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 143 N C 2.113 177.629 175.510 0.010 0.000 1.019 143 N CA 2.547 55.606 53.050 0.014 0.000 0.857 143 N CB -0.445 38.045 38.487 0.005 0.000 0.997 143 N HN 0.552 nan 8.380 nan 0.000 0.426 144 K N 1.027 121.430 120.400 0.005 0.000 2.097 144 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 144 K C 1.847 178.423 176.600 -0.041 0.000 1.050 144 K CA 1.276 57.547 56.287 -0.025 0.000 0.938 144 K CB -1.101 31.363 32.500 -0.060 0.000 0.718 144 K HN 0.277 nan 8.250 nan 0.000 0.442 145 I N 0.000 120.549 120.570 -0.035 0.000 2.928 145 I HA -0.010 4.160 4.170 -0.000 0.000 0.266 145 I C 1.616 177.699 176.117 -0.057 0.000 1.234 145 I CA 0.804 62.067 61.300 -0.063 0.000 1.483 145 I CB 0.175 38.141 38.000 -0.057 0.000 1.097 145 I HN 0.149 nan 8.210 nan 0.000 0.455 146 L N -0.773 120.449 121.223 -0.001 0.000 2.858 146 L HA 0.174 4.513 4.340 -0.000 0.000 0.251 146 L C 1.753 178.660 176.870 0.063 0.000 1.149 146 L CA -0.008 54.858 54.840 0.044 0.000 0.955 146 L CB -0.495 41.622 42.059 0.097 0.000 1.289 146 L HN 0.211 nan 8.230 nan 0.000 0.542 147 N N 1.906 120.626 118.700 0.033 0.000 2.051 147 N HA -0.281 4.459 4.740 -0.000 0.000 0.199 147 N C 0.944 176.490 175.510 0.059 0.000 1.045 147 N CA 2.505 55.578 53.050 0.037 0.000 0.884 147 N CB 0.121 38.617 38.487 0.015 0.000 1.082 147 N HN 0.404 nan 8.380 nan 0.000 0.495 148 Q N 0.464 120.298 119.800 0.056 0.000 2.644 148 Q HA 0.151 4.491 4.340 -0.000 0.000 0.245 148 Q C -1.443 174.636 176.000 0.131 0.000 1.064 148 Q CA -0.270 55.579 55.803 0.077 0.000 0.860 148 Q CB -0.288 28.477 28.738 0.045 0.000 1.145 148 Q HN 0.608 nan 8.270 nan 0.000 0.515 149 H N 4.396 123.502 119.070 0.060 0.000 2.934 149 H HA 0.248 4.804 4.556 -0.000 0.000 0.273 149 H C -1.960 173.413 175.328 0.075 0.000 1.121 149 H CA -1.739 54.367 56.048 0.097 0.000 1.451 149 H CB 1.028 30.883 29.762 0.156 0.000 1.469 149 H HN 0.539 nan 8.280 nan 0.000 0.476 150 P HA -0.120 nan 4.420 nan 0.000 0.269 150 P C 0.623 177.937 177.300 0.023 0.000 1.215 150 P CA -0.247 62.931 63.100 0.131 0.000 0.780 150 P CB 1.526 33.314 31.700 0.147 0.000 0.898 151 L N 1.736 122.855 121.223 -0.174 0.000 2.095 151 L HA 0.061 4.401 4.340 -0.000 0.000 0.204 151 L C 1.219 177.831 176.870 -0.430 0.000 1.080 151 L CA 1.834 56.379 54.840 -0.492 0.000 0.759 151 L CB -1.511 40.230 42.059 -0.530 0.000 0.914 151 L HN 0.514 nan 8.230 nan 0.000 0.439 152 E N -0.529 119.566 120.200 -0.174 0.000 2.354 152 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 152 E C 0.054 176.746 176.600 0.153 0.000 1.036 152 E CA -0.059 56.298 56.400 -0.071 0.000 0.876 152 E CB -0.917 28.831 29.700 0.080 0.000 1.009 152 E HN 0.325 nan 8.360 nan 0.000 0.416 153 F N 0.776 120.849 119.950 0.205 0.000 3.004 153 F HA -0.213 4.314 4.527 -0.000 0.000 0.264 153 F C 1.885 177.783 175.800 0.163 0.000 0.979 153 F CA 0.728 58.858 58.000 0.217 0.000 0.896 153 F CB -1.657 37.374 39.000 0.051 0.000 0.813 153 F HN 0.779 nan 8.300 nan 0.000 0.804 154 G N -0.098 108.949 108.800 0.412 0.000 2.631 154 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.221 154 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.221 154 G C 0.697 175.841 174.900 0.406 0.000 1.095 154 G CA 0.706 46.069 45.100 0.438 0.000 0.727 154 G HN 0.448 nan 8.290 nan 0.000 0.587 155 L N -0.926 120.459 121.223 0.271 0.000 2.342 155 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 155 L C 0.887 177.614 176.870 -0.239 0.000 1.008 155 L CA -0.210 54.737 54.840 0.179 0.000 0.818 155 L CB 1.787 44.013 42.059 0.279 0.000 1.296 155 L HN 0.342 nan 8.230 nan 0.000 0.427 156 G N 1.048 109.784 108.800 -0.107 0.000 2.741 156 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.222 156 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.222 156 G C -0.599 174.140 174.900 -0.268 0.000 1.364 156 G CA -0.829 44.121 45.100 -0.249 0.000 0.866 156 G HN 0.715 nan 8.290 nan 0.000 0.555 157 E N -0.217 119.835 120.200 -0.247 0.000 3.631 157 E HA 0.110 4.460 4.350 -0.000 0.000 0.319 157 E C 1.552 178.069 176.600 -0.139 0.000 0.749 157 E CA 2.879 59.169 56.400 -0.184 0.000 1.076 157 E CB -0.962 28.622 29.700 -0.194 0.000 0.907 157 E HN 2.447 nan 8.360 nan 0.000 0.526 158 Q N -0.486 119.258 119.800 -0.094 0.000 2.608 158 Q HA -0.320 4.020 4.340 -0.000 0.000 0.154 158 Q C 0.795 176.754 176.000 -0.067 0.000 1.090 158 Q CA 2.139 57.908 55.803 -0.056 0.000 1.183 158 Q CB -2.400 26.326 28.738 -0.020 0.000 1.087 158 Q HN 1.331 nan 8.270 nan 0.000 1.015 159 S N 0.558 116.201 115.700 -0.095 0.000 2.601 159 S HA 0.570 5.040 4.470 -0.000 0.000 0.271 159 S C -1.315 173.113 174.600 -0.287 0.000 1.305 159 S CA -0.653 57.429 58.200 -0.196 0.000 1.022 159 S CB 1.598 64.775 63.200 -0.038 0.000 0.940 159 S HN 0.279 nan 8.310 nan 0.000 0.525 160 P HA -0.154 nan 4.420 nan 0.000 0.219 160 P C 1.291 178.322 177.300 -0.450 0.000 1.151 160 P CA 0.853 63.671 63.100 -0.469 0.000 0.850 160 P CB -0.024 31.273 31.700 -0.671 0.000 0.784 161 L N -1.394 119.587 121.223 -0.404 0.000 2.275 161 L HA -0.018 4.322 4.340 -0.000 0.000 0.215 161 L C 2.259 179.071 176.870 -0.097 0.000 1.119 161 L CA 1.859 56.565 54.840 -0.224 0.000 0.790 161 L CB -1.439 40.593 42.059 -0.044 0.000 0.919 161 L HN -0.017 nan 8.230 nan 0.000 0.443 162 G N -1.349 107.382 108.800 -0.116 0.000 2.408 162 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.213 162 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.213 162 G C 1.630 176.520 174.900 -0.017 0.000 1.177 162 G CA 0.125 45.184 45.100 -0.068 0.000 0.802 162 G HN 0.290 nan 8.290 nan 0.000 0.533 163 K N 0.211 120.562 120.400 -0.082 0.000 2.097 163 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 163 K C 2.296 178.852 176.600 -0.073 0.000 1.049 163 K CA 0.542 56.782 56.287 -0.079 0.000 0.933 163 K CB -0.275 32.157 32.500 -0.114 0.000 0.717 163 K HN 0.262 nan 8.250 nan 0.000 0.442 164 L N -0.023 121.146 121.223 -0.090 0.000 2.465 164 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 164 L C 2.147 179.000 176.870 -0.028 0.000 1.145 164 L CA 0.589 55.382 54.840 -0.079 0.000 0.834 164 L CB -0.231 41.758 42.059 -0.116 0.000 0.944 164 L HN 0.176 nan 8.230 nan 0.000 0.451 165 Y N 1.042 121.280 120.300 -0.102 0.000 2.347 165 Y HA -0.109 4.440 4.550 -0.000 0.000 0.294 165 Y C 2.339 178.194 175.900 -0.076 0.000 1.117 165 Y CA 1.183 59.237 58.100 -0.076 0.000 1.184 165 Y CB 0.167 38.591 38.460 -0.061 0.000 1.047 165 Y HN 0.138 nan 8.280 nan 0.000 0.546 166 I N -0.645 119.950 120.570 0.041 0.000 2.193 166 I HA 0.032 4.202 4.170 -0.000 0.000 0.240 166 I C 1.931 177.977 176.117 -0.120 0.000 1.084 166 I CA 0.830 62.111 61.300 -0.031 0.000 1.365 166 I CB -1.463 36.534 38.000 -0.004 0.000 1.064 166 I HN 0.057 nan 8.210 nan 0.000 0.410 167 R N 1.969 122.399 120.500 -0.117 0.000 2.995 167 R HA 0.492 4.832 4.340 -0.000 0.000 0.287 167 R C 0.583 176.792 176.300 -0.151 0.000 1.168 167 R CA 0.544 56.566 56.100 -0.129 0.000 1.183 167 R CB -1.310 28.908 30.300 -0.135 0.000 1.157 167 R HN 0.649 nan 8.270 nan 0.000 0.577 168 E N 0.848 120.973 120.200 -0.125 0.000 2.490 168 E HA 0.463 4.813 4.350 -0.000 0.000 0.232 168 E C -0.044 176.438 176.600 -0.196 0.000 1.091 168 E CA 0.005 56.294 56.400 -0.185 0.000 1.050 168 E CB -0.327 29.291 29.700 -0.137 0.000 1.342 168 E HN 1.006 nan 8.360 nan 0.000 0.454 169 S N -0.416 115.168 115.700 -0.193 0.000 2.651 169 S HA 0.830 5.300 4.470 -0.000 0.000 0.291 169 S C -0.322 174.158 174.600 -0.199 0.000 1.141 169 S CA -0.651 57.495 58.200 -0.089 0.000 1.027 169 S CB 0.716 63.903 63.200 -0.022 0.000 1.043 169 S HN 0.423 nan 8.310 nan 0.000 0.530 170 Y N -0.668 119.606 120.300 -0.044 0.000 2.631 170 Y HA 0.661 5.211 4.550 -0.000 0.000 0.328 170 Y C -0.221 175.587 175.900 -0.152 0.000 1.118 170 Y CA -1.337 56.717 58.100 -0.078 0.000 1.206 170 Y CB 1.225 39.633 38.460 -0.087 0.000 1.337 170 Y HN 0.502 nan 8.280 nan 0.000 0.515 171 V N 2.801 122.625 119.914 -0.150 0.000 2.378 171 V HA 0.331 4.451 4.120 -0.000 0.000 0.288 171 V C -1.129 174.670 176.094 -0.492 0.000 1.016 171 V CA -0.671 61.422 62.300 -0.345 0.000 0.840 171 V CB 1.322 32.865 31.823 -0.467 0.000 0.994 171 V HN 0.470 nan 8.190 nan 0.000 0.431 172 L N 7.052 128.135 121.223 -0.234 0.000 2.287 172 L HA 0.594 4.934 4.340 -0.000 0.000 0.287 172 L C -0.580 176.248 176.870 -0.070 0.000 1.022 172 L CA -0.035 54.697 54.840 -0.181 0.000 0.814 172 L CB 1.147 43.116 42.059 -0.150 0.000 1.217 172 L HN 0.573 nan 8.230 nan 0.000 0.420 173 L N 6.835 128.030 121.223 -0.046 0.000 2.321 173 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 173 L C -0.528 176.325 176.870 -0.027 0.000 1.050 173 L CA -0.630 54.219 54.840 0.016 0.000 0.893 173 L CB 1.079 43.148 42.059 0.017 0.000 1.272 173 L HN 0.487 nan 8.230 nan 0.000 0.435 174 L N 3.554 124.758 121.223 -0.032 0.000 2.389 174 L HA 0.536 4.876 4.340 -0.000 0.000 0.265 174 L C 0.943 177.789 176.870 -0.041 0.000 1.167 174 L CA 0.636 55.445 54.840 -0.052 0.000 1.045 174 L CB -0.328 41.684 42.059 -0.079 0.000 1.351 174 L HN 0.767 nan 8.230 nan 0.000 0.419 175 G N 2.821 111.597 108.800 -0.040 0.000 2.383 175 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.229 175 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.229 175 G C 0.587 175.468 174.900 -0.031 0.000 1.089 175 G CA 0.147 45.227 45.100 -0.034 0.000 0.640 175 G HN 1.144 nan 8.290 nan 0.000 0.510 176 A N 0.502 123.312 122.820 -0.016 0.000 2.407 176 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 176 A C 0.413 177.964 177.584 -0.055 0.000 1.082 176 A CA 1.107 53.140 52.037 -0.006 0.000 0.785 176 A CB 0.389 19.419 19.000 0.050 0.000 1.020 176 A HN 0.504 nan 8.150 nan 0.000 0.489 177 D N -0.136 120.228 120.400 -0.059 0.000 2.539 177 D HA 0.397 5.037 4.640 -0.000 0.000 0.280 177 D C 0.855 177.106 176.300 -0.082 0.000 1.208 177 D CA -0.489 53.434 54.000 -0.130 0.000 1.088 177 D CB 0.243 41.011 40.800 -0.054 0.000 1.149 177 D HN 0.384 nan 8.370 nan 0.000 0.596 178 F N -0.286 119.729 119.950 0.108 0.000 2.325 178 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 178 F C 1.754 177.655 175.800 0.169 0.000 1.090 178 F CA 0.536 58.625 58.000 0.149 0.000 1.392 178 F CB 0.082 39.224 39.000 0.236 0.000 1.053 178 F HN 0.330 nan 8.300 nan 0.000 0.521 179 D N -0.879 119.705 120.400 0.306 0.000 2.379 179 D HA -0.075 4.564 4.640 -0.000 0.000 0.243 179 D C 1.044 177.402 176.300 0.097 0.000 1.088 179 D CA 0.614 54.746 54.000 0.221 0.000 0.925 179 D CB -0.279 40.597 40.800 0.127 0.000 0.888 179 D HN 0.175 nan 8.370 nan 0.000 0.529 180 S N -0.746 114.979 115.700 0.042 0.000 2.628 180 S HA -0.002 4.468 4.470 -0.000 0.000 0.246 180 S C 0.688 174.951 174.600 -0.560 0.000 1.062 180 S CA -0.336 57.769 58.200 -0.158 0.000 1.028 180 S CB 0.448 63.562 63.200 -0.144 0.000 0.985 180 S HN 0.350 nan 8.310 nan 0.000 0.551 181 S N 3.093 118.519 115.700 -0.456 0.000 2.962 181 S HA 0.077 4.547 4.470 -0.000 0.000 0.320 181 S C 1.154 175.554 174.600 -0.334 0.000 1.186 181 S CA -0.180 57.659 58.200 -0.601 0.000 1.180 181 S CB -0.418 62.463 63.200 -0.531 0.000 1.491 181 S HN 0.329 nan 8.310 nan 0.000 0.556 182 T N 1.846 116.390 114.554 -0.017 0.000 2.649 182 T HA -0.316 4.034 4.350 -0.000 0.000 0.268 182 T C 2.327 177.122 174.700 0.157 0.000 1.036 182 T CA 1.741 64.001 62.100 0.268 0.000 1.157 182 T CB -1.654 67.510 68.868 0.492 0.000 0.861 182 T HN 1.102 nan 8.240 nan 0.000 0.445 183 C N 1.689 121.045 119.300 0.092 0.000 2.406 183 C HA -0.250 4.210 4.460 -0.000 0.000 0.277 183 C C 2.287 177.305 174.990 0.048 0.000 1.158 183 C CA 0.651 59.705 59.018 0.061 0.000 1.857 183 C CB -2.397 25.365 27.740 0.037 0.000 2.175 183 C HN 0.598 nan 8.230 nan 0.000 0.482 184 F N 0.387 120.133 119.950 -0.340 0.000 2.664 184 F HA -0.090 4.436 4.527 -0.000 0.000 0.297 184 F C 2.483 177.981 175.800 -0.503 0.000 1.164 184 F CA 1.284 58.847 58.000 -0.727 0.000 1.472 184 F CB -0.523 37.417 39.000 -1.766 0.000 1.108 184 F HN 0.508 nan 8.300 nan 0.000 0.596 185 H N -0.793 118.344 119.070 0.112 0.000 2.384 185 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 185 H C 2.062 177.493 175.328 0.170 0.000 1.057 185 H CA 0.666 56.746 56.048 0.052 0.000 1.370 185 H CB 0.005 29.667 29.762 -0.167 0.000 1.417 185 H HN 0.116 nan 8.280 nan 0.000 0.527 186 L N 1.088 122.506 121.223 0.324 0.000 2.187 186 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 186 L C 2.157 179.147 176.870 0.199 0.000 1.100 186 L CA 1.578 56.605 54.840 0.311 0.000 0.765 186 L CB -0.744 41.372 42.059 0.096 0.000 0.904 186 L HN 0.219 nan 8.230 nan 0.000 0.437 187 A N -1.029 121.840 122.820 0.082 0.000 2.121 187 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 187 A C 2.045 179.631 177.584 0.002 0.000 1.154 187 A CA 1.400 53.424 52.037 -0.021 0.000 0.679 187 A CB -0.505 18.416 19.000 -0.132 0.000 0.795 187 A HN 0.644 nan 8.150 nan 0.000 0.458 188 E N -1.899 118.333 120.200 0.054 0.000 2.489 188 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 188 E C 0.170 176.719 176.600 -0.085 0.000 1.057 188 E CA 0.275 56.679 56.400 0.007 0.000 0.866 188 E CB -0.003 29.744 29.700 0.079 0.000 0.916 188 E HN 0.867 nan 8.360 nan 0.000 0.500 189 Y N -0.564 119.804 120.300 0.112 0.000 2.467 189 Y HA 0.248 4.797 4.550 -0.000 0.000 0.250 189 Y C 1.204 177.093 175.900 -0.018 0.000 1.155 189 Y CA -0.075 58.063 58.100 0.063 0.000 1.249 189 Y CB 0.656 39.145 38.460 0.049 0.000 1.146 189 Y HN -0.160 nan 8.280 nan 0.000 0.524 190 R N 0.807 121.363 120.500 0.094 0.000 2.577 190 R HA 0.315 4.655 4.340 -0.000 0.000 0.344 190 R C -0.205 176.094 176.300 -0.002 0.000 1.037 190 R CA -0.062 56.047 56.100 0.014 0.000 1.102 190 R CB 0.380 30.657 30.300 -0.038 0.000 1.313 190 R HN 0.237 nan 8.270 nan 0.000 0.561 191 I N -4.000 116.580 120.570 0.016 0.000 2.910 191 I HA 0.548 4.718 4.170 -0.000 0.000 0.310 191 I C -2.044 174.092 176.117 0.032 0.000 1.043 191 I CA -2.796 58.513 61.300 0.015 0.000 1.053 191 I CB 1.642 39.657 38.000 0.026 0.000 1.242 191 I HN -0.264 nan 8.210 nan 0.000 0.452 192 P HA -0.125 nan 4.420 nan 0.000 0.214 192 P C -0.020 177.311 177.300 0.051 0.000 1.162 192 P CA 1.009 64.130 63.100 0.035 0.000 0.879 192 P CB -0.114 31.607 31.700 0.035 0.000 0.786 193 Y N 1.580 121.870 120.300 -0.017 0.000 2.721 193 Y HA 0.026 4.576 4.550 -0.000 0.000 0.329 193 Y C 0.195 176.092 175.900 -0.005 0.000 1.211 193 Y CA 0.723 58.816 58.100 -0.011 0.000 1.512 193 Y CB -0.129 38.323 38.460 -0.013 0.000 1.249 193 Y HN 0.072 nan 8.280 nan 0.000 0.549 194 Q N 4.162 123.540 119.800 -0.705 0.000 2.377 194 Q HA 0.592 4.932 4.340 -0.000 0.000 0.279 194 Q C -1.374 174.297 176.000 -0.548 0.000 1.049 194 Q CA -0.957 54.564 55.803 -0.470 0.000 0.825 194 Q CB 2.027 30.660 28.738 -0.175 0.000 1.401 194 Q HN 0.627 nan 8.270 nan 0.000 0.404 195 K N 2.143 122.353 120.400 -0.315 0.000 2.723 195 K HA 0.445 4.765 4.320 -0.000 0.000 0.229 195 K C -0.889 175.642 176.600 -0.117 0.000 1.022 195 K CA -0.371 55.793 56.287 -0.205 0.000 1.045 195 K CB 0.231 32.647 32.500 -0.141 0.000 1.227 195 K HN 0.573 nan 8.250 nan 0.000 0.516 196 I N 2.525 123.049 120.570 -0.077 0.000 2.529 196 I HA 0.477 4.647 4.170 -0.000 0.000 0.284 196 I C 0.252 176.318 176.117 -0.085 0.000 1.082 196 I CA -0.659 60.610 61.300 -0.051 0.000 1.406 196 I CB 0.974 38.982 38.000 0.014 0.000 1.405 196 I HN 0.503 nan 8.210 nan 0.000 0.548 197 I N 4.351 124.846 120.570 -0.124 0.000 2.730 197 I HA 0.266 4.436 4.170 -0.000 0.000 0.298 197 I C -0.474 175.531 176.117 -0.187 0.000 1.089 197 I CA -0.887 60.332 61.300 -0.135 0.000 1.041 197 I CB 2.238 40.156 38.000 -0.136 0.000 1.235 197 I HN 0.513 nan 8.210 nan 0.000 0.423 198 N N 2.827 121.423 118.700 -0.175 0.000 2.514 198 N HA 0.656 5.396 4.740 -0.000 0.000 0.277 198 N C -0.394 174.927 175.510 -0.315 0.000 1.126 198 N CA 0.059 52.972 53.050 -0.228 0.000 0.978 198 N CB 0.784 39.183 38.487 -0.147 0.000 1.106 198 N HN 0.775 nan 8.380 nan 0.000 0.461 199 R N 0.634 120.803 120.500 -0.552 0.000 2.846 199 R HA 0.917 5.257 4.340 -0.000 0.000 0.263 199 R C -0.253 175.604 176.300 -0.738 0.000 1.080 199 R CA -0.435 55.269 56.100 -0.660 0.000 0.961 199 R CB 0.496 30.264 30.300 -0.886 0.000 1.231 199 R HN 0.822 nan 8.270 nan 0.000 0.465 200 G N -1.801 106.700 108.800 -0.498 0.000 2.646 200 G HA2 0.817 4.777 3.960 -0.000 0.000 0.291 200 G HA3 0.817 4.777 3.960 -0.000 0.000 0.291 200 G C -1.428 173.085 174.900 -0.644 0.000 1.445 200 G CA 0.318 45.147 45.100 -0.453 0.000 0.814 200 G HN 1.919 nan 8.290 nan 0.000 0.495 201 A N 0.602 122.749 122.820 -1.123 0.000 2.594 201 A HA 0.882 5.202 4.320 -0.000 0.000 0.296 201 A C -3.196 173.842 177.584 -0.910 0.000 1.061 201 A CA -1.178 50.272 52.037 -0.979 0.000 0.689 201 A CB 2.304 21.072 19.000 -0.387 0.000 1.280 201 A HN 0.594 nan 8.150 nan 0.000 0.406 202 P HA 0.450 nan 4.420 nan 0.000 0.277 202 P C -0.655 176.610 177.300 -0.058 0.000 1.354 202 P CA 0.443 63.495 63.100 -0.081 0.000 0.891 202 P CB 0.082 31.901 31.700 0.198 0.000 1.058 203 I N 3.445 123.963 120.570 -0.086 0.000 3.449 203 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 203 I C 0.714 176.824 176.117 -0.012 0.000 1.163 203 I CA -1.559 59.709 61.300 -0.054 0.000 1.010 203 I CB 1.620 39.543 38.000 -0.129 0.000 1.307 203 I HN 0.088 nan 8.210 nan 0.000 0.518 204 I N 2.922 123.485 120.570 -0.011 0.000 2.390 204 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 204 I C -0.956 175.153 176.117 -0.013 0.000 1.016 204 I CA -0.485 60.812 61.300 -0.005 0.000 1.151 204 I CB 1.433 39.427 38.000 -0.010 0.000 1.293 204 I HN 0.110 nan 8.210 nan 0.000 0.458 205 V N 5.549 125.458 119.914 -0.008 0.000 2.581 205 V HA 0.321 4.440 4.120 -0.000 0.000 0.303 205 V C 0.588 176.682 176.094 0.000 0.000 1.041 205 V CA -0.590 61.704 62.300 -0.009 0.000 0.907 205 V CB 1.585 33.402 31.823 -0.011 0.000 0.994 205 V HN 0.772 nan 8.190 nan 0.000 0.442 206 E N 2.769 122.969 120.200 -0.000 0.000 2.735 206 E HA -0.319 4.031 4.350 -0.000 0.000 0.261 206 E C 1.257 177.861 176.600 0.006 0.000 1.137 206 E CA 1.239 57.641 56.400 0.003 0.000 0.754 206 E CB -1.638 28.066 29.700 0.006 0.000 1.352 206 E HN 1.702 nan 8.360 nan 0.000 0.430 207 G N -1.767 107.036 108.800 0.005 0.000 2.159 207 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.256 207 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.256 207 G C 0.272 175.180 174.900 0.014 0.000 0.977 207 G CA 1.181 46.285 45.100 0.007 0.000 0.652 207 G HN 0.944 nan 8.290 nan 0.000 0.531 208 K N 0.229 120.639 120.400 0.016 0.000 2.345 208 K HA 0.858 5.178 4.320 -0.000 0.000 0.255 208 K C 0.351 176.970 176.600 0.032 0.000 0.934 208 K CA -0.012 56.290 56.287 0.025 0.000 0.801 208 K CB 1.041 33.556 32.500 0.026 0.000 1.137 208 K HN 0.787 nan 8.250 nan 0.000 0.424 209 R N 1.229 121.755 120.500 0.044 0.000 2.583 209 R HA 0.318 4.658 4.340 -0.000 0.000 0.274 209 R C -1.031 175.312 176.300 0.071 0.000 0.998 209 R CA 0.322 56.458 56.100 0.061 0.000 1.081 209 R CB 0.071 30.419 30.300 0.079 0.000 0.940 209 R HN 0.409 nan 8.270 nan 0.000 0.413 210 V N 5.581 125.541 119.914 0.077 0.000 2.789 210 V HA 0.142 4.262 4.120 -0.000 0.000 0.300 210 V C -0.859 175.303 176.094 0.114 0.000 1.184 210 V CA -0.981 61.375 62.300 0.094 0.000 0.930 210 V CB 1.779 33.631 31.823 0.048 0.000 1.041 210 V HN 0.806 nan 8.190 nan 0.000 0.430 211 W N 5.678 126.988 121.300 0.017 0.000 2.437 211 W HA 0.526 5.186 4.660 -0.000 0.000 0.312 211 W C -0.390 176.139 176.519 0.017 0.000 1.242 211 W CA -0.405 56.950 57.345 0.016 0.000 1.340 211 W CB 1.256 30.719 29.460 0.006 0.000 1.327 211 W HN 0.589 nan 8.180 nan 0.000 0.476 212 K N 4.901 125.083 120.400 -0.364 0.000 2.206 212 K HA 0.249 4.569 4.320 -0.000 0.000 0.264 212 K C -0.582 175.894 176.600 -0.207 0.000 0.967 212 K CA -0.191 55.984 56.287 -0.185 0.000 0.844 212 K CB 1.161 33.580 32.500 -0.135 0.000 1.099 212 K HN 0.455 nan 8.250 nan 0.000 0.441 213 E N 2.760 122.933 120.200 -0.044 0.000 2.248 213 E HA 0.371 4.721 4.350 -0.000 0.000 0.272 213 E C -0.981 175.625 176.600 0.010 0.000 1.008 213 E CA -0.774 55.587 56.400 -0.066 0.000 0.856 213 E CB 1.060 30.756 29.700 -0.007 0.000 1.120 213 E HN 0.606 nan 8.360 nan 0.000 0.397 214 Y N -2.520 117.703 120.300 -0.128 0.000 2.750 214 Y HA 0.621 5.171 4.550 -0.000 0.000 0.335 214 Y C -0.895 174.906 175.900 -0.166 0.000 1.252 214 Y CA -1.342 56.673 58.100 -0.140 0.000 1.064 214 Y CB 0.113 38.469 38.460 -0.173 0.000 1.321 214 Y HN 0.362 nan 8.280 nan 0.000 0.451 215 K N 0.696 121.073 120.400 -0.039 0.000 2.098 215 K HA 0.878 5.198 4.320 -0.000 0.000 0.258 215 K C -0.856 175.534 176.600 -0.350 0.000 0.973 215 K CA -0.126 56.025 56.287 -0.227 0.000 0.898 215 K CB 1.662 34.053 32.500 -0.182 0.000 1.057 215 K HN 0.976 nan 8.250 nan 0.000 0.447 216 E N 0.147 120.108 120.200 -0.399 0.000 2.429 216 E HA 0.509 4.859 4.350 -0.000 0.000 0.280 216 E C -1.622 174.836 176.600 -0.236 0.000 1.068 216 E CA -0.592 55.612 56.400 -0.326 0.000 0.837 216 E CB 1.102 30.839 29.700 0.061 0.000 1.357 216 E HN 0.477 nan 8.360 nan 0.000 0.455 217 L N 1.156 122.249 121.223 -0.215 0.000 2.379 217 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 217 L C 0.273 176.717 176.870 -0.711 0.000 1.084 217 L CA -0.353 54.262 54.840 -0.376 0.000 0.802 217 L CB 1.310 43.148 42.059 -0.368 0.000 1.175 217 L HN 0.803 nan 8.230 nan 0.000 0.448 218 E N 3.138 123.086 120.200 -0.420 0.000 2.046 218 E HA 0.380 4.729 4.350 -0.000 0.000 0.279 218 E C -0.764 175.729 176.600 -0.179 0.000 0.989 218 E CA -0.467 55.761 56.400 -0.287 0.000 0.798 218 E CB 0.206 29.850 29.700 -0.094 0.000 1.086 218 E HN 0.360 nan 8.360 nan 0.000 0.399 219 F N 0.691 120.687 119.950 0.077 0.000 2.390 219 F HA 0.510 5.037 4.527 -0.000 0.000 0.307 219 F C 1.564 177.430 175.800 0.111 0.000 1.227 219 F CA -0.495 57.570 58.000 0.109 0.000 1.179 219 F CB 1.181 40.251 39.000 0.116 0.000 1.280 219 F HN 0.356 nan 8.300 nan 0.000 0.548 220 R N 0.628 121.352 120.500 0.374 0.000 2.653 220 R HA 0.082 4.422 4.340 -0.000 0.000 0.269 220 R C 0.295 176.696 176.300 0.168 0.000 1.603 220 R CA -0.107 56.114 56.100 0.202 0.000 1.671 220 R CB 0.574 30.955 30.300 0.135 0.000 1.300 220 R HN 0.696 nan 8.270 nan 0.000 0.668 221 E N 1.296 121.487 120.200 -0.015 0.000 2.478 221 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 221 E C 0.800 177.276 176.600 -0.206 0.000 1.046 221 E CA 0.607 56.695 56.400 -0.520 0.000 0.870 221 E CB 0.320 29.600 29.700 -0.700 0.000 0.818 221 E HN 0.457 nan 8.360 nan 0.000 0.527 222 E N 1.793 121.985 120.200 -0.013 0.000 2.511 222 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 222 E C 1.514 178.171 176.600 0.096 0.000 1.066 222 E CA 0.355 56.776 56.400 0.036 0.000 0.871 222 E CB -0.147 29.575 29.700 0.036 0.000 0.863 222 E HN 0.410 nan 8.360 nan 0.000 0.520 223 L N -0.282 121.039 121.223 0.163 0.000 2.728 223 L HA 0.237 4.577 4.340 -0.000 0.000 0.238 223 L C 1.205 178.229 176.870 0.257 0.000 1.143 223 L CA -0.350 54.584 54.840 0.157 0.000 0.937 223 L CB -0.217 41.890 42.059 0.079 0.000 1.225 223 L HN -0.114 nan 8.230 nan 0.000 0.507 224 F N 1.707 121.683 119.950 0.043 0.000 2.259 224 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 224 F C 3.002 178.912 175.800 0.183 0.000 1.088 224 F CA 1.443 59.537 58.000 0.156 0.000 1.358 224 F CB -0.984 38.148 39.000 0.221 0.000 1.040 224 F HN 0.248 nan 8.300 nan 0.000 0.505 225 Q N 0.390 120.397 119.800 0.346 0.000 2.050 225 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 225 Q C 2.115 178.215 176.000 0.167 0.000 0.980 225 Q CA 1.860 57.837 55.803 0.290 0.000 0.840 225 Q CB -1.181 27.687 28.738 0.217 0.000 0.898 225 Q HN 0.539 nan 8.270 nan 0.000 0.424 226 E N -0.297 119.960 120.200 0.095 0.000 2.012 226 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 226 E C 2.103 178.679 176.600 -0.041 0.000 1.007 226 E CA 1.580 57.995 56.400 0.026 0.000 0.816 226 E CB -0.166 29.534 29.700 -0.000 0.000 0.762 226 E HN 0.440 nan 8.360 nan 0.000 0.451 227 V N 0.825 120.654 119.914 -0.142 0.000 2.453 227 V HA -0.279 3.840 4.120 -0.000 0.000 0.252 227 V C 2.147 178.085 176.094 -0.260 0.000 1.068 227 V CA 1.872 63.992 62.300 -0.301 0.000 1.070 227 V CB -1.227 30.171 31.823 -0.709 0.000 0.664 227 V HN 0.446 nan 8.190 nan 0.000 0.461 228 G N -0.552 108.068 108.800 -0.299 0.000 2.666 228 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.215 228 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.215 228 G C 1.712 176.167 174.900 -0.741 0.000 1.294 228 G CA 1.934 46.492 45.100 -0.902 0.000 0.811 228 G HN 0.554 nan 8.290 nan 0.000 0.594 229 Q N 0.028 119.738 119.800 -0.150 0.000 2.197 229 Q HA -0.104 4.236 4.340 -0.000 0.000 0.211 229 Q C 2.852 178.828 176.000 -0.039 0.000 0.993 229 Q CA 3.277 59.121 55.803 0.068 0.000 0.883 229 Q CB -1.147 27.667 28.738 0.127 0.000 0.916 229 Q HN 1.018 nan 8.270 nan 0.000 0.418 230 A N -0.564 122.243 122.820 -0.022 0.000 1.902 230 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 230 A C 2.095 179.586 177.584 -0.154 0.000 1.181 230 A CA 1.676 53.740 52.037 0.046 0.000 0.623 230 A CB -0.548 18.598 19.000 0.243 0.000 0.818 230 A HN 0.879 nan 8.150 nan 0.000 0.443 231 F N 1.383 121.110 119.950 -0.372 0.000 2.234 231 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 231 F C 2.412 177.874 175.800 -0.562 0.000 1.087 231 F CA 1.932 59.430 58.000 -0.838 0.000 1.340 231 F CB -0.650 38.053 39.000 -0.496 0.000 1.031 231 F HN 0.353 nan 8.300 nan 0.000 0.500 232 E N 0.416 120.267 120.200 -0.582 0.000 2.358 232 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 232 E C 2.174 178.568 176.600 -0.344 0.000 1.010 232 E CA 0.834 56.955 56.400 -0.465 0.000 0.856 232 E CB -1.135 28.522 29.700 -0.071 0.000 0.795 232 E HN 0.545 nan 8.360 nan 0.000 0.504 233 A N 0.559 123.202 122.820 -0.294 0.000 1.855 233 A HA 0.314 4.634 4.320 -0.000 0.000 0.215 233 A C 1.928 179.375 177.584 -0.228 0.000 1.191 233 A CA 1.903 53.820 52.037 -0.200 0.000 0.613 233 A CB -0.556 18.363 19.000 -0.136 0.000 0.829 233 A HN 0.733 nan 8.150 nan 0.000 0.442 239 V N 0.999 120.932 119.914 0.033 0.000 3.264 239 V HA 0.787 4.907 4.120 -0.000 0.000 0.304 239 V C 0.937 177.033 176.094 0.003 0.000 1.086 239 V CA 0.307 62.622 62.300 0.025 0.000 1.090 239 V CB 1.523 33.356 31.823 0.016 0.000 1.112 239 V HN 0.946 nan 8.190 nan 0.000 0.472 240 G N 0.466 109.263 108.800 -0.006 0.000 2.322 240 G HA2 0.656 4.615 3.960 -0.000 0.000 0.295 240 G HA3 0.656 4.615 3.960 -0.000 0.000 0.295 240 G C -1.275 173.611 174.900 -0.022 0.000 1.369 240 G CA -0.038 45.052 45.100 -0.016 0.000 0.821 240 G HN 0.890 nan 8.290 nan 0.000 0.536 241 K N -0.895 119.490 120.400 -0.025 0.000 2.427 241 K HA 0.821 5.141 4.320 -0.000 0.000 0.252 241 K C -0.945 175.635 176.600 -0.032 0.000 0.931 241 K CA -0.509 55.763 56.287 -0.026 0.000 0.793 241 K CB 2.184 34.673 32.500 -0.019 0.000 1.211 241 K HN 1.540 nan 8.250 nan 0.000 0.426 242 V N 2.487 122.378 119.914 -0.038 0.000 2.276 242 V HA 0.705 4.825 4.120 -0.000 0.000 0.268 242 V C 1.055 177.125 176.094 -0.040 0.000 1.032 242 V CA 0.338 62.611 62.300 -0.045 0.000 0.810 242 V CB -0.365 31.421 31.823 -0.061 0.000 1.060 242 V HN 1.850 nan 8.190 nan 0.000 0.446 243 G N 4.298 113.082 108.800 -0.028 0.000 2.662 243 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 243 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 243 G C 0.680 175.575 174.900 -0.008 0.000 1.212 243 G CA 0.353 45.442 45.100 -0.017 0.000 0.968 243 G HN 1.378 nan 8.290 nan 0.000 0.576 244 S N 0.509 116.206 115.700 -0.004 0.000 2.575 244 S HA 0.725 5.195 4.470 -0.000 0.000 0.237 244 S C 0.681 175.277 174.600 -0.007 0.000 0.975 244 S CA 1.191 59.392 58.200 0.001 0.000 0.960 244 S CB 0.522 63.729 63.200 0.013 0.000 0.822 244 S HN 2.123 nan 8.310 nan 0.000 0.472 245 A N 1.532 124.342 122.820 -0.017 0.000 2.306 245 A HA 0.593 4.913 4.320 -0.000 0.000 0.314 245 A C -0.100 177.468 177.584 -0.027 0.000 1.164 245 A CA -0.840 51.183 52.037 -0.024 0.000 0.822 245 A CB 0.390 19.370 19.000 -0.033 0.000 1.130 245 A HN 0.568 nan 8.150 nan 0.000 0.496 246 N N -0.071 118.611 118.700 -0.029 0.000 2.498 246 N HA 0.504 5.244 4.740 -0.000 0.000 0.287 246 N C -0.869 174.615 175.510 -0.042 0.000 1.097 246 N CA -0.306 52.724 53.050 -0.033 0.000 0.973 246 N CB 0.954 39.421 38.487 -0.034 0.000 1.153 246 N HN 0.681 nan 8.380 nan 0.000 0.472 247 C N 0.902 120.180 119.300 -0.037 0.000 3.044 247 C HA 0.631 5.091 4.460 -0.000 0.000 0.315 247 C C -0.551 174.432 174.990 -0.011 0.000 1.320 247 C CA -0.993 58.004 59.018 -0.036 0.000 1.582 247 C CB 1.811 29.527 27.740 -0.040 0.000 2.039 247 C HN 0.697 nan 8.230 nan 0.000 0.466 248 R N 0.610 121.118 120.500 0.013 0.000 2.626 248 R HA 0.771 5.110 4.340 -0.000 0.000 0.274 248 R C -2.036 174.300 176.300 0.060 0.000 1.031 248 R CA -0.664 55.511 56.100 0.125 0.000 0.898 248 R CB 2.073 32.529 30.300 0.260 0.000 1.222 248 R HN 0.583 nan 8.270 nan 0.000 0.455 249 L N 3.641 124.933 121.223 0.115 0.000 2.436 249 L HA 0.723 5.063 4.340 -0.000 0.000 0.268 249 L C -1.720 175.254 176.870 0.174 0.000 0.974 249 L CA -0.560 54.249 54.840 -0.051 0.000 0.826 249 L CB 1.733 43.758 42.059 -0.057 0.000 1.291 249 L HN 0.648 nan 8.230 nan 0.000 0.406 250 F N 0.941 121.052 119.950 0.268 0.000 2.770 250 F HA 0.556 5.082 4.527 -0.000 0.000 0.313 250 F C -0.667 175.356 175.800 0.373 0.000 1.154 250 F CA -1.035 57.170 58.000 0.342 0.000 0.923 250 F CB 0.680 39.916 39.000 0.394 0.000 1.301 250 F HN 0.448 nan 8.300 nan 0.000 0.449 251 S N 0.749 116.760 115.700 0.518 0.000 2.533 251 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 251 S C 1.185 175.951 174.600 0.277 0.000 1.304 251 S CA -0.016 58.268 58.200 0.141 0.000 1.063 251 S CB 0.826 64.038 63.200 0.021 0.000 0.881 251 S HN 1.646 nan 8.310 nan 0.000 0.493 252 L N 5.039 126.316 121.223 0.090 0.000 2.056 252 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 252 L C 2.773 179.695 176.870 0.087 0.000 1.078 252 L CA 2.648 57.572 54.840 0.141 0.000 0.749 252 L CB -2.472 39.620 42.059 0.054 0.000 0.901 252 L HN 0.931 nan 8.230 nan 0.000 0.433 253 T N -0.162 114.352 114.554 -0.068 0.000 2.652 253 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 253 T C 2.313 177.015 174.700 0.003 0.000 1.039 253 T CA 2.539 64.537 62.100 -0.170 0.000 1.153 253 T CB -0.569 68.055 68.868 -0.408 0.000 0.863 253 T HN 0.896 nan 8.240 nan 0.000 0.428 254 E N 0.879 121.101 120.200 0.036 0.000 2.209 254 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 254 E C 2.176 178.680 176.600 -0.161 0.000 0.993 254 E CA 1.561 58.023 56.400 0.103 0.000 0.819 254 E CB -0.960 28.918 29.700 0.296 0.000 0.745 254 E HN 0.672 nan 8.360 nan 0.000 0.477 255 A N -0.008 122.630 122.820 -0.303 0.000 1.903 255 A HA 0.201 4.521 4.320 -0.000 0.000 0.213 255 A C 2.669 180.121 177.584 -0.220 0.000 1.185 255 A CA 1.290 52.894 52.037 -0.722 0.000 0.628 255 A CB -0.122 18.725 19.000 -0.254 0.000 0.830 255 A HN 0.442 nan 8.150 nan 0.000 0.446 256 V N 0.887 120.816 119.914 0.025 0.000 2.358 256 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 256 V C 2.063 178.159 176.094 0.003 0.000 1.047 256 V CA 2.151 64.499 62.300 0.080 0.000 1.035 256 V CB -0.801 31.167 31.823 0.242 0.000 0.658 256 V HN 0.467 nan 8.190 nan 0.000 0.452 257 D N -0.137 120.306 120.400 0.072 0.000 2.084 257 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 257 D C 1.938 178.224 176.300 -0.022 0.000 0.985 257 D CA 1.351 55.383 54.000 0.052 0.000 0.826 257 D CB -0.410 40.457 40.800 0.112 0.000 0.978 257 D HN 0.421 nan 8.370 nan 0.000 0.456 258 F N 2.057 121.904 119.950 -0.172 0.000 2.126 258 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 258 F C 2.203 177.834 175.800 -0.283 0.000 1.096 258 F CA 1.563 59.450 58.000 -0.189 0.000 1.255 258 F CB -0.456 38.437 39.000 -0.178 0.000 0.997 258 F HN -0.062 nan 8.300 nan 0.000 0.479 259 A N -0.013 122.483 122.820 -0.541 0.000 1.908 259 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 259 A C 2.242 179.514 177.584 -0.520 0.000 1.181 259 A CA 1.878 53.472 52.037 -0.737 0.000 0.627 259 A CB -1.125 17.420 19.000 -0.759 0.000 0.818 259 A HN 0.629 nan 8.150 nan 0.000 0.445 260 E N -0.048 119.957 120.200 -0.326 0.000 2.038 260 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 260 E C 2.229 178.691 176.600 -0.231 0.000 1.000 260 E CA 2.171 58.442 56.400 -0.216 0.000 0.803 260 E CB -0.306 29.319 29.700 -0.125 0.000 0.750 260 E HN 0.494 nan 8.360 nan 0.000 0.448 261 K N -0.321 119.931 120.400 -0.246 0.000 2.211 261 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 261 K C 2.089 178.494 176.600 -0.325 0.000 1.050 261 K CA 1.748 57.903 56.287 -0.219 0.000 0.945 261 K CB -1.979 30.436 32.500 -0.141 0.000 0.732 261 K HN 0.596 nan 8.250 nan 0.000 0.451 262 W N -0.645 120.321 121.300 -0.557 0.000 2.388 262 W HA 0.212 4.872 4.660 -0.000 0.000 0.294 262 W C 2.634 178.934 176.519 -0.366 0.000 1.212 262 W CA 2.218 59.198 57.345 -0.608 0.000 1.271 262 W CB -0.974 27.918 29.460 -0.945 0.000 1.126 262 W HN 0.604 nan 8.180 nan 0.000 0.535 263 F N -0.344 119.417 119.950 -0.315 0.000 2.219 263 F HA 0.148 4.675 4.527 -0.000 0.000 0.294 263 F C 2.220 177.934 175.800 -0.142 0.000 1.086 263 F CA 1.426 59.300 58.000 -0.209 0.000 1.330 263 F CB -0.981 37.913 39.000 -0.176 0.000 1.047 263 F HN 0.146 nan 8.300 nan 0.000 0.495 264 I N 1.577 122.068 120.570 -0.132 0.000 2.052 264 I HA -0.218 3.952 4.170 -0.000 0.000 0.235 264 I C 2.177 178.246 176.117 -0.080 0.000 1.046 264 I CA 1.810 63.060 61.300 -0.082 0.000 1.308 264 I CB -1.248 36.706 38.000 -0.076 0.000 1.031 264 I HN 0.464 nan 8.210 nan 0.000 0.395 265 N N 1.704 120.346 118.700 -0.097 0.000 3.167 265 N HA 0.397 5.137 4.740 -0.000 0.000 0.318 265 N C -0.233 175.221 175.510 -0.093 0.000 1.268 265 N CA 0.875 53.876 53.050 -0.080 0.000 1.197 265 N CB -1.363 37.079 38.487 -0.075 0.000 1.464 265 N HN 0.602 nan 8.380 nan 0.000 0.555 266 N N 0.000 118.646 118.700 -0.090 0.000 1.763 266 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 266 N CA 0.000 52.992 53.050 -0.096 0.000 0.885 266 N CB 0.000 38.407 38.487 -0.133 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667