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 1h63_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAEKLFTPLK VGAVTAPNRV FMAPLTRLRS IEPGDIPTPL MGEYYRQRAS DATA SEQUENCE AGLIISEATQ ISAQAKGYAG APGLHSPEQI AAWKKITAGV HAEDGRIAVQ DATA SEQUENCE LWHTGRISHS SIQPGGQAPV SASALNANTR TSLRDENGNA IRVDTTTPRA DATA SEQUENCE LELDEIPGIV NDFRQAVANA REAGFDLVEL HSAHGYLLHQ FLSPSSNQRT DATA SEQUENCE DQYGGSVENR ARLVLEVVDA VCNEWSADRI GIRVSPIGTF QNVDNGPNEE DATA SEQUENCE ADALYLIEEL AKRGIAYLHM SETDLAGGKP YSEAFRQKVR ERFHGVIIGA DATA SEQUENCE GAYTAEKAED LIGKGLIDAV AFGRDYIANP DLVARLQKKA ELNPQRPESF DATA SEQUENCE YGGGAEGYTD YPSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.694 174.600 0.157 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 A N 1.614 124.545 122.820 0.186 0.000 5.953 2 A HA -0.199 4.118 4.320 -0.006 0.000 0.267 2 A C 0.713 178.393 177.584 0.159 0.000 2.116 2 A CA 1.433 53.605 52.037 0.225 0.000 0.711 2 A CB -1.287 17.974 19.000 0.435 0.000 1.100 2 A HN 0.385 nan 8.150 nan 0.000 0.364 3 E N -1.778 118.497 120.200 0.124 0.000 3.454 3 E HA 0.183 4.530 4.350 -0.006 0.000 0.208 3 E C 1.413 178.044 176.600 0.053 0.000 1.153 3 E CA 0.939 57.384 56.400 0.074 0.000 1.553 3 E CB 0.105 29.826 29.700 0.035 0.000 1.423 3 E HN 0.602 nan 8.360 nan 0.000 0.662 4 K N 0.263 120.653 120.400 -0.017 0.000 2.491 4 K HA 0.367 4.683 4.320 -0.006 0.000 0.211 4 K C 1.858 178.372 176.600 -0.143 0.000 1.210 4 K CA -0.077 56.183 56.287 -0.044 0.000 1.003 4 K CB 1.111 33.583 32.500 -0.047 0.000 1.009 4 K HN -0.096 nan 8.250 nan 0.000 0.577 5 L N 0.507 121.545 121.223 -0.308 0.000 2.261 5 L HA -0.091 4.246 4.340 -0.006 0.000 0.216 5 L C 0.594 177.049 176.870 -0.690 0.000 1.114 5 L CA 1.448 55.938 54.840 -0.584 0.000 0.777 5 L CB -0.048 41.476 42.059 -0.892 0.000 0.910 5 L HN 0.139 nan 8.230 nan 0.000 0.440 6 F N -1.164 118.797 119.950 0.018 0.000 2.750 6 F HA 0.146 4.670 4.527 -0.006 0.000 0.297 6 F C 0.990 176.802 175.800 0.021 0.000 1.138 6 F CA -0.640 57.375 58.000 0.025 0.000 1.346 6 F CB -0.372 38.640 39.000 0.021 0.000 0.965 6 F HN -0.124 nan 8.300 nan 0.000 0.514 7 T N -2.403 112.197 114.554 0.077 0.000 2.888 7 T HA 0.569 4.915 4.350 -0.006 0.000 0.284 7 T C -2.872 171.854 174.700 0.044 0.000 1.017 7 T CA -2.878 59.259 62.100 0.062 0.000 1.022 7 T CB 2.280 71.166 68.868 0.030 0.000 1.013 7 T HN -0.271 nan 8.240 nan 0.000 0.465 8 P HA 0.343 nan 4.420 nan 0.000 0.268 8 P C -1.090 176.230 177.300 0.033 0.000 1.208 8 P CA -0.467 62.662 63.100 0.047 0.000 0.777 8 P CB 0.320 32.043 31.700 0.039 0.000 0.875 9 L N 1.733 122.986 121.223 0.049 0.000 2.470 9 L HA 0.413 4.749 4.340 -0.006 0.000 0.268 9 L C -0.799 176.103 176.870 0.054 0.000 0.964 9 L CA -0.706 54.160 54.840 0.043 0.000 0.839 9 L CB 1.743 43.829 42.059 0.045 0.000 1.276 9 L HN 0.063 nan 8.230 nan 0.000 0.403 10 K N 4.538 124.959 120.400 0.034 0.000 2.316 10 K HA 0.391 4.707 4.320 -0.006 0.000 0.289 10 K C -1.476 175.150 176.600 0.043 0.000 1.070 10 K CA -0.204 56.099 56.287 0.027 0.000 0.928 10 K CB 0.769 33.275 32.500 0.010 0.000 1.039 10 K HN 0.531 nan 8.250 nan 0.000 0.480 11 V N 5.145 125.088 119.914 0.049 0.000 2.250 11 V HA 0.265 4.381 4.120 -0.006 0.000 0.268 11 V C 1.020 177.142 176.094 0.046 0.000 1.043 11 V CA 0.064 62.412 62.300 0.080 0.000 0.814 11 V CB 0.071 31.951 31.823 0.096 0.000 1.072 11 V HN 1.122 nan 8.190 nan 0.000 0.451 12 G N 4.628 113.444 108.800 0.026 0.000 2.591 12 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.298 12 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.298 12 G C 1.082 175.950 174.900 -0.053 0.000 1.195 12 G CA 0.520 45.603 45.100 -0.030 0.000 0.989 12 G HN 1.367 nan 8.290 nan 0.000 0.551 13 A N -0.146 122.618 122.820 -0.095 0.000 2.206 13 A HA 0.520 4.836 4.320 -0.006 0.000 0.211 13 A C 1.340 178.889 177.584 -0.059 0.000 1.158 13 A CA 2.416 54.399 52.037 -0.090 0.000 0.761 13 A CB -0.754 18.160 19.000 -0.142 0.000 0.801 13 A HN 2.251 nan 8.150 nan 0.000 0.473 14 V N -4.620 115.265 119.914 -0.047 0.000 3.046 14 V HA 0.781 4.897 4.120 -0.006 0.000 0.316 14 V C -0.521 175.563 176.094 -0.017 0.000 1.104 14 V CA -0.571 61.709 62.300 -0.034 0.000 1.006 14 V CB 1.665 33.464 31.823 -0.039 0.000 1.058 14 V HN -0.031 nan 8.190 nan 0.000 0.440 15 T N 2.728 117.275 114.554 -0.013 0.000 2.815 15 T HA 0.754 5.101 4.350 -0.006 0.000 0.289 15 T C 0.026 174.732 174.700 0.010 0.000 1.000 15 T CA 0.150 62.252 62.100 0.004 0.000 0.958 15 T CB 1.060 69.931 68.868 0.005 0.000 0.944 15 T HN 1.336 nan 8.240 nan 0.000 0.442 16 A N 5.270 128.110 122.820 0.032 0.000 2.363 16 A HA 0.578 4.894 4.320 -0.006 0.000 0.270 16 A C -1.211 176.421 177.584 0.080 0.000 1.121 16 A CA -1.484 50.585 52.037 0.053 0.000 0.800 16 A CB 0.408 19.491 19.000 0.138 0.000 1.052 16 A HN 0.534 nan 8.150 nan 0.000 0.493 17 P HA -0.007 nan 4.420 nan 0.000 0.236 17 P C -0.373 176.998 177.300 0.118 0.000 1.177 17 P CA 0.802 63.953 63.100 0.085 0.000 0.773 17 P CB -0.089 31.656 31.700 0.075 0.000 0.878 18 N N -1.676 117.114 118.700 0.150 0.000 3.020 18 N HA 0.293 5.029 4.740 -0.006 0.000 0.248 18 N C -0.330 175.268 175.510 0.146 0.000 1.480 18 N CA -0.966 52.171 53.050 0.145 0.000 0.874 18 N CB 0.466 39.085 38.487 0.219 0.000 1.433 18 N HN -0.418 nan 8.380 nan 0.000 0.530 19 R N -0.463 120.012 120.500 -0.042 0.000 2.515 19 R HA 0.370 4.706 4.340 -0.006 0.000 0.294 19 R C -0.646 175.452 176.300 -0.337 0.000 1.021 19 R CA -0.222 55.714 56.100 -0.273 0.000 1.081 19 R CB 0.306 30.390 30.300 -0.360 0.000 1.263 19 R HN 0.357 nan 8.270 nan 0.000 0.557 20 V N 2.869 122.807 119.914 0.041 0.000 2.304 20 V HA 0.264 4.381 4.120 -0.006 0.000 0.262 20 V C -0.456 175.953 176.094 0.525 0.000 1.061 20 V CA -0.385 62.061 62.300 0.244 0.000 0.872 20 V CB 0.031 32.038 31.823 0.308 0.000 1.077 20 V HN 0.062 nan 8.190 nan 0.000 0.480 21 F N 3.554 123.538 119.950 0.056 0.000 2.399 21 F HA 0.556 5.079 4.527 -0.006 0.000 0.328 21 F C 0.371 176.178 175.800 0.012 0.000 1.084 21 F CA -2.002 55.969 58.000 -0.049 0.000 1.053 21 F CB 1.640 40.493 39.000 -0.244 0.000 1.209 21 F HN 0.341 nan 8.300 nan 0.000 0.502 22 M N 2.619 122.163 119.600 -0.093 0.000 2.080 22 M HA 0.591 5.068 4.480 -0.006 0.000 0.350 22 M C -0.375 175.885 176.300 -0.066 0.000 1.173 22 M CA -0.444 54.654 55.300 -0.338 0.000 1.052 22 M CB 0.618 32.698 32.600 -0.868 0.000 1.577 22 M HN 0.672 nan 8.290 nan 0.000 0.455 23 A N 7.422 130.283 122.820 0.070 0.000 2.406 23 A HA 0.524 4.840 4.320 -0.006 0.000 0.243 23 A C -2.479 175.143 177.584 0.063 0.000 1.082 23 A CA -1.163 50.935 52.037 0.103 0.000 0.786 23 A CB -0.577 18.501 19.000 0.130 0.000 1.029 23 A HN 0.650 nan 8.150 nan 0.000 0.495 24 P HA 0.298 nan 4.420 nan 0.000 0.271 24 P C -1.207 176.106 177.300 0.022 0.000 1.220 24 P CA 0.456 63.556 63.100 -0.000 0.000 0.768 24 P CB 0.416 32.051 31.700 -0.108 0.000 0.848 25 L N 2.997 124.254 121.223 0.058 0.000 2.446 25 L HA 0.276 4.612 4.340 -0.006 0.000 0.268 25 L C 0.458 177.356 176.870 0.046 0.000 0.975 25 L CA -0.428 54.440 54.840 0.047 0.000 0.848 25 L CB 1.819 43.906 42.059 0.047 0.000 1.225 25 L HN 0.191 nan 8.230 nan 0.000 0.410 26 T N 3.083 117.653 114.554 0.026 0.000 2.853 26 T HA 0.175 4.521 4.350 -0.006 0.000 0.298 26 T C 0.977 175.744 174.700 0.112 0.000 0.978 26 T CA -0.169 61.957 62.100 0.043 0.000 1.152 26 T CB 0.556 69.433 68.868 0.014 0.000 0.914 26 T HN 0.427 nan 8.240 nan 0.000 0.539 27 R N 2.062 122.603 120.500 0.068 0.000 2.487 27 R HA 0.245 4.582 4.340 -0.006 0.000 0.272 27 R C 0.668 176.979 176.300 0.019 0.000 0.928 27 R CA -0.226 55.869 56.100 -0.007 0.000 1.077 27 R CB -0.337 29.864 30.300 -0.166 0.000 1.265 27 R HN 0.705 nan 8.270 nan 0.000 0.537 28 L N 1.714 122.984 121.223 0.078 0.000 3.762 28 L HA -0.287 4.049 4.340 -0.006 0.000 0.460 28 L C 0.354 177.213 176.870 -0.019 0.000 1.255 28 L CA 0.652 55.542 54.840 0.083 0.000 0.783 28 L CB -1.167 40.998 42.059 0.177 0.000 1.600 28 L HN 0.131 nan 8.230 nan 0.000 0.862 29 R N -1.334 119.095 120.500 -0.117 0.000 2.577 29 R HA 0.250 4.586 4.340 -0.006 0.000 0.344 29 R C 0.684 176.911 176.300 -0.122 0.000 1.037 29 R CA -0.200 55.787 56.100 -0.189 0.000 1.102 29 R CB 0.847 30.875 30.300 -0.455 0.000 1.313 29 R HN 0.261 nan 8.270 nan 0.000 0.561 30 S N 0.835 116.500 115.700 -0.058 0.000 2.600 30 S HA 0.255 4.722 4.470 -0.006 0.000 0.265 30 S C 0.524 175.103 174.600 -0.036 0.000 1.325 30 S CA -0.311 57.859 58.200 -0.050 0.000 1.002 30 S CB 0.996 64.189 63.200 -0.012 0.000 0.921 30 S HN 0.137 nan 8.310 nan 0.000 0.554 31 I N 1.791 122.335 120.570 -0.044 0.000 2.474 31 I HA 0.182 4.349 4.170 -0.006 0.000 0.287 31 I C 0.474 176.586 176.117 -0.009 0.000 1.048 31 I CA 0.305 61.587 61.300 -0.029 0.000 1.383 31 I CB 0.581 38.558 38.000 -0.038 0.000 1.412 31 I HN 0.567 nan 8.210 nan 0.000 0.531 32 E N 6.853 127.053 120.200 -0.000 0.000 2.248 32 E HA 0.424 4.770 4.350 -0.006 0.000 0.267 32 E C -2.195 174.409 176.600 0.007 0.000 0.877 32 E CA -1.715 54.692 56.400 0.012 0.000 0.759 32 E CB 1.677 31.389 29.700 0.021 0.000 1.182 32 E HN 0.448 nan 8.360 nan 0.000 0.418 33 P HA 0.245 nan 4.420 nan 0.000 0.274 33 P C 0.471 177.781 177.300 0.016 0.000 1.237 33 P CA -0.031 63.079 63.100 0.018 0.000 0.793 33 P CB 1.085 32.796 31.700 0.018 0.000 0.977 34 G N 0.479 109.297 108.800 0.029 0.000 2.238 34 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.217 34 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.217 34 G C 0.025 174.935 174.900 0.016 0.000 0.996 34 G CA 0.125 45.238 45.100 0.021 0.000 0.632 34 G HN 0.603 nan 8.290 nan 0.000 0.503 35 D N 0.086 120.503 120.400 0.029 0.000 2.686 35 D HA -0.174 4.463 4.640 -0.006 0.000 0.235 35 D C 0.574 176.867 176.300 -0.012 0.000 1.160 35 D CA 1.590 55.615 54.000 0.041 0.000 0.645 35 D CB -1.546 39.317 40.800 0.105 0.000 1.039 35 D HN 0.774 nan 8.370 nan 0.000 0.423 36 I N -0.167 120.372 120.570 -0.052 0.000 2.353 36 I HA 0.248 4.414 4.170 -0.006 0.000 0.293 36 I C -1.956 174.047 176.117 -0.190 0.000 0.992 36 I CA -2.023 59.206 61.300 -0.119 0.000 1.268 36 I CB 1.111 39.056 38.000 -0.093 0.000 1.387 36 I HN -0.330 nan 8.210 nan 0.000 0.478 37 P HA 0.071 nan 4.420 nan 0.000 0.269 37 P C -0.390 176.754 177.300 -0.260 0.000 1.215 37 P CA -0.062 62.755 63.100 -0.471 0.000 0.780 37 P CB 0.608 31.682 31.700 -1.043 0.000 0.898 38 T N -1.182 113.273 114.554 -0.165 0.000 2.940 38 T HA 0.472 4.818 4.350 -0.006 0.000 0.288 38 T C -2.218 172.465 174.700 -0.029 0.000 1.045 38 T CA -2.241 59.810 62.100 -0.080 0.000 1.018 38 T CB 1.182 70.021 68.868 -0.048 0.000 1.151 38 T HN 0.041 nan 8.240 nan 0.000 0.529 39 P HA 0.024 nan 4.420 nan 0.000 0.218 39 P C 1.614 178.951 177.300 0.061 0.000 1.149 39 P CA 0.179 63.292 63.100 0.021 0.000 0.817 39 P CB 0.004 31.712 31.700 0.013 0.000 0.785 40 L N -1.319 119.949 121.223 0.076 0.000 2.046 40 L HA -0.108 4.228 4.340 -0.006 0.000 0.208 40 L C 2.197 179.208 176.870 0.235 0.000 1.077 40 L CA 1.953 56.879 54.840 0.144 0.000 0.747 40 L CB -1.016 41.130 42.059 0.145 0.000 0.896 40 L HN -0.098 nan 8.230 nan 0.000 0.432 41 M N -1.142 118.591 119.600 0.222 0.000 2.175 41 M HA -0.087 4.389 4.480 -0.006 0.000 0.264 41 M C 2.127 178.604 176.300 0.295 0.000 1.063 41 M CA 1.559 57.028 55.300 0.282 0.000 1.119 41 M CB -0.930 31.783 32.600 0.187 0.000 1.377 41 M HN 0.438 nan 8.290 nan 0.000 0.415 42 G N -0.041 108.883 108.800 0.207 0.000 2.422 42 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.218 42 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.218 42 G C 1.349 176.347 174.900 0.164 0.000 1.146 42 G CA 1.065 46.286 45.100 0.201 0.000 0.769 42 G HN 0.561 nan 8.290 nan 0.000 0.547 43 E N -0.656 119.613 120.200 0.114 0.000 2.072 43 E HA -0.191 4.156 4.350 -0.006 0.000 0.191 43 E C 2.061 178.681 176.600 0.034 0.000 0.985 43 E CA 0.819 57.259 56.400 0.067 0.000 0.801 43 E CB -0.351 29.383 29.700 0.058 0.000 0.750 43 E HN 0.510 nan 8.360 nan 0.000 0.452 44 Y N 0.100 120.279 120.300 -0.201 0.000 2.128 44 Y HA -0.307 4.239 4.550 -0.006 0.000 0.284 44 Y C 1.681 177.400 175.900 -0.302 0.000 1.154 44 Y CA 2.071 59.902 58.100 -0.448 0.000 1.149 44 Y CB -0.508 37.354 38.460 -0.997 0.000 0.976 44 Y HN 0.119 nan 8.280 nan 0.000 0.505 45 Y N 0.142 120.392 120.300 -0.084 0.000 2.263 45 Y HA -0.113 4.433 4.550 -0.007 0.000 0.292 45 Y C 2.822 178.634 175.900 -0.147 0.000 1.130 45 Y CA 1.705 59.699 58.100 -0.177 0.000 1.179 45 Y CB -0.699 37.775 38.460 0.024 0.000 0.998 45 Y HN 0.080 nan 8.280 nan 0.000 0.532 46 R N 0.471 121.016 120.500 0.075 0.000 2.096 46 R HA -0.193 4.144 4.340 -0.006 0.000 0.235 46 R C 1.945 178.239 176.300 -0.011 0.000 1.127 46 R CA 1.636 57.752 56.100 0.027 0.000 0.968 46 R CB -0.161 30.159 30.300 0.033 0.000 0.861 46 R HN 0.420 nan 8.270 nan 0.000 0.440 47 Q N -0.414 119.359 119.800 -0.046 0.000 2.291 47 Q HA -0.121 4.216 4.340 -0.006 0.000 0.206 47 Q C 1.177 177.151 176.000 -0.044 0.000 0.976 47 Q CA 1.211 56.986 55.803 -0.046 0.000 0.875 47 Q CB 0.176 28.876 28.738 -0.064 0.000 0.927 47 Q HN 0.295 nan 8.270 nan 0.000 0.450 48 R N -0.559 119.886 120.500 -0.090 0.000 2.507 48 R HA 0.259 4.595 4.340 -0.006 0.000 0.298 48 R C 1.328 177.609 176.300 -0.032 0.000 0.999 48 R CA 0.151 56.222 56.100 -0.048 0.000 1.082 48 R CB 0.459 30.634 30.300 -0.207 0.000 1.246 48 R HN 0.068 nan 8.270 nan 0.000 0.553 49 A N 0.995 123.807 122.820 -0.014 0.000 2.178 49 A HA -0.133 4.183 4.320 -0.006 0.000 0.218 49 A C 1.980 179.576 177.584 0.021 0.000 1.157 49 A CA 1.529 53.563 52.037 -0.005 0.000 0.689 49 A CB -0.252 18.751 19.000 0.005 0.000 0.787 49 A HN 0.357 nan 8.150 nan 0.000 0.465 50 S N -0.448 115.285 115.700 0.054 0.000 2.562 50 S HA 0.450 4.916 4.470 -0.006 0.000 0.221 50 S C 0.984 175.657 174.600 0.122 0.000 0.975 50 S CA 0.290 58.538 58.200 0.081 0.000 0.918 50 S CB -0.634 62.617 63.200 0.086 0.000 0.772 50 S HN 0.858 nan 8.310 nan 0.000 0.531 51 A N 1.173 124.062 122.820 0.115 0.000 2.483 51 A HA 0.562 4.878 4.320 -0.006 0.000 0.238 51 A C 1.623 179.250 177.584 0.072 0.000 1.070 51 A CA 0.069 52.191 52.037 0.142 0.000 0.770 51 A CB -0.439 18.507 19.000 -0.091 0.000 1.008 51 A HN 0.427 nan 8.150 nan 0.000 0.497 52 G N 0.184 109.090 108.800 0.176 0.000 2.469 52 G HA2 0.146 4.103 3.960 -0.006 0.000 0.220 52 G HA3 0.146 4.103 3.960 -0.006 0.000 0.220 52 G C 0.306 175.053 174.900 -0.254 0.000 1.136 52 G CA 1.692 46.874 45.100 0.138 0.000 0.759 52 G HN 1.202 nan 8.290 nan 0.000 0.562 53 L N -0.788 120.103 121.223 -0.555 0.000 2.565 53 L HA 0.544 4.880 4.340 -0.006 0.000 0.261 53 L C -1.415 175.155 176.870 -0.500 0.000 0.932 53 L CA -0.751 53.652 54.840 -0.728 0.000 0.878 53 L CB 1.843 43.051 42.059 -1.419 0.000 1.333 53 L HN 0.003 nan 8.230 nan 0.000 0.409 54 I N 5.626 126.005 120.570 -0.318 0.000 2.331 54 I HA 0.425 4.591 4.170 -0.006 0.000 0.292 54 I C -0.481 175.524 176.117 -0.188 0.000 0.998 54 I CA -0.399 60.757 61.300 -0.240 0.000 1.267 54 I CB 1.370 39.278 38.000 -0.153 0.000 1.386 54 I HN 0.490 nan 8.210 nan 0.000 0.476 55 I N 5.833 126.319 120.570 -0.139 0.000 2.339 55 I HA 0.178 4.344 4.170 -0.006 0.000 0.290 55 I C 0.692 176.786 176.117 -0.038 0.000 0.994 55 I CA -0.318 60.926 61.300 -0.093 0.000 1.191 55 I CB 1.650 39.629 38.000 -0.035 0.000 1.343 55 I HN 0.623 nan 8.210 nan 0.000 0.458 56 S N 5.426 121.065 115.700 -0.102 0.000 2.596 56 S HA 0.142 4.608 4.470 -0.006 0.000 0.260 56 S C 0.199 174.823 174.600 0.041 0.000 1.336 56 S CA -0.734 57.464 58.200 -0.003 0.000 0.993 56 S CB 0.630 63.690 63.200 -0.232 0.000 0.923 56 S HN 0.677 nan 8.310 nan 0.000 0.567 57 E N 0.864 121.200 120.200 0.227 0.000 2.418 57 E HA 0.319 4.665 4.350 -0.006 0.000 0.261 57 E C 0.222 176.718 176.600 -0.174 0.000 1.070 57 E CA -0.399 56.040 56.400 0.065 0.000 0.931 57 E CB 0.212 30.024 29.700 0.186 0.000 0.954 57 E HN 0.831 nan 8.360 nan 0.000 0.439 58 A N 3.031 125.549 122.820 -0.503 0.000 2.567 58 A HA 0.142 4.458 4.320 -0.006 0.000 0.240 58 A C -0.142 176.961 177.584 -0.802 0.000 1.053 58 A CA 0.256 51.675 52.037 -1.028 0.000 0.755 58 A CB -0.029 17.601 19.000 -2.284 0.000 0.978 58 A HN 0.590 nan 8.150 nan 0.000 0.507 59 T N 3.393 117.651 114.554 -0.492 0.000 2.848 59 T HA 0.415 4.761 4.350 -0.006 0.000 0.285 59 T C -0.346 174.526 174.700 0.288 0.000 0.995 59 T CA -0.358 61.750 62.100 0.013 0.000 0.970 59 T CB 1.295 70.150 68.868 -0.020 0.000 0.976 59 T HN 0.707 nan 8.240 nan 0.000 0.441 60 Q N 1.924 122.006 119.800 0.469 0.000 2.330 60 Q HA 0.181 4.517 4.340 -0.006 0.000 0.279 60 Q C 1.506 177.655 176.000 0.248 0.000 1.024 60 Q CA 0.057 56.089 55.803 0.381 0.000 0.900 60 Q CB 0.303 29.225 28.738 0.307 0.000 1.221 60 Q HN 0.773 nan 8.270 nan 0.000 0.396 61 I N -1.540 119.064 120.570 0.057 0.000 3.226 61 I HA 0.131 4.297 4.170 -0.006 0.000 0.277 61 I C 0.269 176.359 176.117 -0.045 0.000 1.243 61 I CA 0.067 61.339 61.300 -0.046 0.000 1.459 61 I CB 0.160 37.948 38.000 -0.354 0.000 1.093 61 I HN 0.448 nan 8.210 nan 0.000 0.453 62 S N -0.516 115.082 115.700 -0.169 0.000 2.636 62 S HA 0.698 5.164 4.470 -0.006 0.000 0.268 62 S C 0.443 174.618 174.600 -0.708 0.000 1.159 62 S CA -0.324 57.568 58.200 -0.513 0.000 0.815 62 S CB 1.396 64.406 63.200 -0.318 0.000 1.130 62 S HN 0.091 nan 8.310 nan 0.000 0.471 63 A N 0.495 122.821 122.820 -0.824 0.000 1.930 63 A HA -0.046 4.270 4.320 -0.006 0.000 0.217 63 A C 2.072 179.501 177.584 -0.259 0.000 1.175 63 A CA 1.758 53.547 52.037 -0.412 0.000 0.627 63 A CB -1.098 17.756 19.000 -0.244 0.000 0.815 63 A HN 0.873 nan 8.150 nan 0.000 0.443 64 Q N -0.438 119.203 119.800 -0.265 0.000 2.226 64 Q HA -0.125 4.211 4.340 -0.006 0.000 0.204 64 Q C 2.001 177.735 176.000 -0.443 0.000 0.975 64 Q CA 1.270 56.943 55.803 -0.217 0.000 0.866 64 Q CB -0.295 28.390 28.738 -0.089 0.000 0.915 64 Q HN 0.618 nan 8.270 nan 0.000 0.440 65 A N 0.987 123.395 122.820 -0.686 0.000 2.121 65 A HA -0.084 4.232 4.320 -0.006 0.000 0.218 65 A C 1.050 178.274 177.584 -0.600 0.000 1.154 65 A CA 0.333 51.734 52.037 -1.061 0.000 0.679 65 A CB -0.274 18.289 19.000 -0.727 0.000 0.795 65 A HN 0.246 nan 8.150 nan 0.000 0.458 66 K N -0.044 120.162 120.400 -0.323 0.000 2.451 66 K HA 0.229 4.545 4.320 -0.006 0.000 0.280 66 K C 0.888 177.378 176.600 -0.184 0.000 1.020 66 K CA 0.603 56.790 56.287 -0.168 0.000 1.008 66 K CB 0.280 32.759 32.500 -0.035 0.000 0.917 66 K HN 0.171 nan 8.250 nan 0.000 0.478 67 G N 3.361 112.064 108.800 -0.162 0.000 2.989 67 G HA2 0.085 4.041 3.960 -0.006 0.000 0.221 67 G HA3 0.085 4.041 3.960 -0.006 0.000 0.221 67 G C -0.935 173.843 174.900 -0.203 0.000 1.050 67 G CA -0.001 44.985 45.100 -0.190 0.000 0.913 67 G HN 0.521 nan 8.290 nan 0.000 0.587 68 Y N 0.783 121.076 120.300 -0.011 0.000 2.391 68 Y HA 0.677 5.224 4.550 -0.006 0.000 0.341 68 Y C 0.304 176.251 175.900 0.078 0.000 0.965 68 Y CA -1.541 56.598 58.100 0.066 0.000 1.067 68 Y CB 1.990 40.548 38.460 0.164 0.000 1.199 68 Y HN 0.130 nan 8.280 nan 0.000 0.450 69 A N 1.645 124.568 122.820 0.172 0.000 2.454 69 A HA 0.496 4.813 4.320 -0.006 0.000 0.260 69 A C 1.240 178.911 177.584 0.145 0.000 1.106 69 A CA 0.846 52.956 52.037 0.121 0.000 0.780 69 A CB -0.707 18.329 19.000 0.060 0.000 1.044 69 A HN 1.577 nan 8.150 nan 0.000 0.498 70 G N 0.846 109.720 108.800 0.123 0.000 2.213 70 G HA2 0.178 4.134 3.960 -0.006 0.000 0.226 70 G HA3 0.178 4.134 3.960 -0.006 0.000 0.226 70 G C 0.539 175.514 174.900 0.126 0.000 0.992 70 G CA 0.164 45.323 45.100 0.099 0.000 0.632 70 G HN 2.102 nan 8.290 nan 0.000 0.511 71 A N 2.047 124.990 122.820 0.205 0.000 2.363 71 A HA 0.728 5.044 4.320 -0.006 0.000 0.270 71 A C -1.341 176.384 177.584 0.235 0.000 1.121 71 A CA -0.701 51.486 52.037 0.251 0.000 0.800 71 A CB 0.693 19.951 19.000 0.431 0.000 1.052 71 A HN 0.264 nan 8.150 nan 0.000 0.493 72 P HA 0.407 nan 4.420 nan 0.000 0.276 72 P C 0.124 177.623 177.300 0.331 0.000 1.252 72 P CA 0.045 63.288 63.100 0.237 0.000 0.802 72 P CB 1.441 33.289 31.700 0.248 0.000 1.035 73 G N 0.056 109.017 108.800 0.268 0.000 2.685 73 G HA2 0.546 4.502 3.960 -0.006 0.000 0.298 73 G HA3 0.546 4.502 3.960 -0.006 0.000 0.298 73 G C -1.389 173.665 174.900 0.257 0.000 1.277 73 G CA -0.582 44.657 45.100 0.232 0.000 0.986 73 G HN 0.492 nan 8.290 nan 0.000 0.487 74 L N -0.024 121.291 121.223 0.153 0.000 2.980 74 L HA 0.408 4.745 4.340 -0.006 0.000 0.314 74 L C 0.470 177.396 176.870 0.094 0.000 1.303 74 L CA -0.541 54.385 54.840 0.143 0.000 0.785 74 L CB -0.380 41.703 42.059 0.040 0.000 1.190 74 L HN 0.806 nan 8.230 nan 0.000 0.567 75 H N -3.038 116.095 119.070 0.104 0.000 3.457 75 H HA 0.535 5.090 4.556 -0.002 0.000 0.255 75 H C 0.582 175.942 175.328 0.054 0.000 1.082 75 H CA 0.320 56.401 56.048 0.055 0.000 1.189 75 H CB 0.006 29.783 29.762 0.025 0.000 1.511 75 H HN 0.232 nan 8.280 nan 0.000 0.527 76 S N 0.017 115.636 115.700 -0.136 0.000 2.638 76 S HA 0.368 4.834 4.470 -0.006 0.000 0.298 76 S C -1.893 172.706 174.600 -0.001 0.000 1.111 76 S CA -1.499 56.690 58.200 -0.018 0.000 1.027 76 S CB 2.606 65.774 63.200 -0.054 0.000 1.064 76 S HN -0.111 nan 8.310 nan 0.000 0.525 77 P HA -0.051 nan 4.420 nan 0.000 0.215 77 P C 0.874 178.181 177.300 0.012 0.000 1.153 77 P CA 1.203 64.314 63.100 0.018 0.000 0.853 77 P CB 0.033 31.744 31.700 0.017 0.000 0.788 78 E N -0.628 119.571 120.200 -0.002 0.000 2.150 78 E HA -0.166 4.180 4.350 -0.006 0.000 0.193 78 E C 2.115 178.703 176.600 -0.021 0.000 0.985 78 E CA 1.121 57.513 56.400 -0.013 0.000 0.814 78 E CB -0.733 28.954 29.700 -0.020 0.000 0.752 78 E HN 0.388 nan 8.360 nan 0.000 0.466 79 Q N -0.069 119.719 119.800 -0.021 0.000 2.049 79 Q HA -0.035 4.302 4.340 -0.006 0.000 0.198 79 Q C 2.218 178.306 176.000 0.146 0.000 0.971 79 Q CA 1.007 56.814 55.803 0.007 0.000 0.833 79 Q CB -0.098 28.639 28.738 -0.001 0.000 0.896 79 Q HN 0.306 nan 8.270 nan 0.000 0.434 80 I N 0.704 121.360 120.570 0.144 0.000 2.208 80 I HA -0.304 3.862 4.170 -0.006 0.000 0.245 80 I C 2.409 178.601 176.117 0.126 0.000 1.097 80 I CA 1.033 62.439 61.300 0.176 0.000 1.363 80 I CB -0.435 37.622 38.000 0.095 0.000 1.051 80 I HN 0.187 nan 8.210 nan 0.000 0.413 81 A N 0.699 123.554 122.820 0.058 0.000 1.933 81 A HA -0.165 4.152 4.320 -0.006 0.000 0.218 81 A C 2.530 180.122 177.584 0.014 0.000 1.175 81 A CA 1.915 53.968 52.037 0.027 0.000 0.628 81 A CB -0.764 18.240 19.000 0.006 0.000 0.814 81 A HN 0.449 nan 8.150 nan 0.000 0.444 82 A N -1.549 121.261 122.820 -0.015 0.000 1.898 82 A HA -0.121 4.195 4.320 -0.006 0.000 0.216 82 A C 2.009 179.556 177.584 -0.062 0.000 1.181 82 A CA 1.190 53.174 52.037 -0.089 0.000 0.620 82 A CB -0.900 17.979 19.000 -0.201 0.000 0.819 82 A HN 0.746 nan 8.150 nan 0.000 0.442 83 W N 0.210 121.503 121.300 -0.012 0.000 2.374 83 W HA -0.078 4.577 4.660 -0.008 0.000 0.288 83 W C 2.271 178.677 176.519 -0.189 0.000 1.218 83 W CA 1.207 58.521 57.345 -0.052 0.000 1.245 83 W CB 0.071 29.566 29.460 0.057 0.000 1.126 83 W HN 0.244 nan 8.180 nan 0.000 0.545 84 K N 0.481 120.932 120.400 0.085 0.000 2.097 84 K HA -0.176 4.140 4.320 -0.006 0.000 0.206 84 K C 1.781 178.357 176.600 -0.040 0.000 1.049 84 K CA 1.357 57.629 56.287 -0.025 0.000 0.933 84 K CB -0.195 32.302 32.500 -0.005 0.000 0.717 84 K HN 0.155 nan 8.250 nan 0.000 0.442 85 K N 0.491 120.882 120.400 -0.014 0.000 2.103 85 K HA -0.039 4.277 4.320 -0.006 0.000 0.204 85 K C 2.081 178.668 176.600 -0.023 0.000 1.052 85 K CA 0.970 57.246 56.287 -0.019 0.000 0.945 85 K CB -0.028 32.463 32.500 -0.014 0.000 0.722 85 K HN 0.118 nan 8.250 nan 0.000 0.443 86 I N 1.406 121.975 120.570 -0.001 0.000 2.202 86 I HA -0.261 3.906 4.170 -0.006 0.000 0.242 86 I C 2.689 178.746 176.117 -0.100 0.000 1.091 86 I CA 1.632 62.950 61.300 0.030 0.000 1.368 86 I CB -0.736 37.367 38.000 0.171 0.000 1.058 86 I HN 0.320 nan 8.210 nan 0.000 0.410 87 T N -0.633 113.772 114.554 -0.249 0.000 2.821 87 T HA -0.082 4.265 4.350 -0.006 0.000 0.267 87 T C 2.003 176.408 174.700 -0.492 0.000 1.046 87 T CA 0.966 62.756 62.100 -0.516 0.000 1.139 87 T CB -0.466 67.994 68.868 -0.681 0.000 0.871 87 T HN 0.327 nan 8.240 nan 0.000 0.454 88 A N 1.847 124.541 122.820 -0.210 0.000 1.902 88 A HA 0.235 4.551 4.320 -0.006 0.000 0.217 88 A C 2.733 180.284 177.584 -0.055 0.000 1.181 88 A CA 1.685 53.681 52.037 -0.068 0.000 0.623 88 A CB -1.621 17.368 19.000 -0.018 0.000 0.818 88 A HN 0.623 nan 8.150 nan 0.000 0.443 89 G N -0.647 108.114 108.800 -0.065 0.000 2.418 89 G HA2 -0.104 3.853 3.960 -0.006 0.000 0.217 89 G HA3 -0.104 3.853 3.960 -0.006 0.000 0.217 89 G C 1.508 176.387 174.900 -0.036 0.000 1.158 89 G CA 1.203 46.288 45.100 -0.025 0.000 0.771 89 G HN 0.312 nan 8.290 nan 0.000 0.545 90 V N 0.435 120.283 119.914 -0.111 0.000 2.343 90 V HA -0.195 3.922 4.120 -0.006 0.000 0.247 90 V C 2.410 178.483 176.094 -0.034 0.000 1.051 90 V CA 2.159 64.394 62.300 -0.107 0.000 1.036 90 V CB -0.793 30.903 31.823 -0.213 0.000 0.654 90 V HN 0.561 nan 8.190 nan 0.000 0.451 91 H N -0.217 118.836 119.070 -0.027 0.000 2.423 91 H HA -0.029 4.523 4.556 -0.006 0.000 0.297 91 H C 2.262 177.582 175.328 -0.013 0.000 1.075 91 H CA 0.899 56.932 56.048 -0.024 0.000 1.342 91 H CB -0.059 29.684 29.762 -0.031 0.000 1.395 91 H HN 0.472 nan 8.280 nan 0.000 0.530 92 A N 0.905 123.785 122.820 0.100 0.000 2.070 92 A HA -0.133 4.183 4.320 -0.006 0.000 0.220 92 A C 1.672 179.282 177.584 0.044 0.000 1.159 92 A CA 1.291 53.362 52.037 0.057 0.000 0.656 92 A CB 0.086 19.107 19.000 0.035 0.000 0.800 92 A HN 0.274 nan 8.150 nan 0.000 0.453 93 E N -0.660 119.566 120.200 0.044 0.000 2.465 93 E HA 0.091 4.438 4.350 -0.006 0.000 0.195 93 E C -0.347 176.278 176.600 0.040 0.000 1.028 93 E CA 0.288 56.709 56.400 0.034 0.000 0.899 93 E CB 0.024 29.738 29.700 0.024 0.000 1.032 93 E HN 0.483 nan 8.360 nan 0.000 0.468 94 D N 0.003 120.437 120.400 0.056 0.000 2.907 94 D HA -0.131 4.505 4.640 -0.006 0.000 0.226 94 D C 0.358 176.693 176.300 0.059 0.000 1.141 94 D CA 1.153 55.184 54.000 0.052 0.000 0.779 94 D CB -1.016 39.802 40.800 0.030 0.000 1.095 94 D HN 0.350 nan 8.370 nan 0.000 0.430 95 G N -0.509 108.339 108.800 0.081 0.000 2.557 95 G HA2 0.789 4.746 3.960 -0.006 0.000 0.302 95 G HA3 0.789 4.746 3.960 -0.006 0.000 0.302 95 G C -0.419 174.549 174.900 0.113 0.000 1.311 95 G CA -0.782 44.353 45.100 0.057 0.000 1.030 95 G HN 0.179 nan 8.290 nan 0.000 0.509 96 R N -1.187 119.333 120.500 0.033 0.000 2.628 96 R HA 0.620 4.956 4.340 -0.006 0.000 0.288 96 R C -1.202 175.077 176.300 -0.034 0.000 0.980 96 R CA -0.556 55.573 56.100 0.048 0.000 0.891 96 R CB 2.603 32.885 30.300 -0.030 0.000 1.188 96 R HN 0.464 nan 8.270 nan 0.000 0.450 97 I N 1.157 121.736 120.570 0.015 0.000 2.569 97 I HA 0.694 4.860 4.170 -0.006 0.000 0.290 97 I C -1.315 174.874 176.117 0.121 0.000 1.088 97 I CA -0.592 60.700 61.300 -0.013 0.000 1.047 97 I CB 1.824 39.774 38.000 -0.082 0.000 1.237 97 I HN 0.811 nan 8.210 nan 0.000 0.421 98 A N 6.403 129.225 122.820 0.004 0.000 2.325 98 A HA 0.699 5.016 4.320 -0.006 0.000 0.333 98 A C -1.315 176.083 177.584 -0.309 0.000 1.155 98 A CA -0.553 51.451 52.037 -0.054 0.000 0.814 98 A CB 1.801 20.779 19.000 -0.037 0.000 1.206 98 A HN 0.587 nan 8.150 nan 0.000 0.482 99 V N 2.364 121.851 119.914 -0.711 0.000 2.394 99 V HA 0.383 4.499 4.120 -0.006 0.000 0.282 99 V C 0.029 175.791 176.094 -0.552 0.000 1.031 99 V CA -0.442 61.218 62.300 -1.066 0.000 0.881 99 V CB 1.315 31.864 31.823 -2.124 0.000 0.982 99 V HN 0.967 nan 8.190 nan 0.000 0.451 100 Q N 5.885 125.439 119.800 -0.410 0.000 2.294 100 Q HA 0.485 4.822 4.340 -0.006 0.000 0.257 100 Q C -1.430 174.433 176.000 -0.228 0.000 0.955 100 Q CA -0.456 55.191 55.803 -0.260 0.000 0.936 100 Q CB 1.153 29.735 28.738 -0.260 0.000 1.188 100 Q HN 0.793 nan 8.270 nan 0.000 0.420 101 L N 5.723 126.911 121.223 -0.059 0.000 2.307 101 L HA 0.605 4.941 4.340 -0.006 0.000 0.284 101 L C -0.633 176.460 176.870 0.371 0.000 1.023 101 L CA -0.879 54.017 54.840 0.094 0.000 0.810 101 L CB 0.704 42.843 42.059 0.134 0.000 1.231 101 L HN 0.686 nan 8.230 nan 0.000 0.423 102 W N 2.466 123.842 121.300 0.126 0.000 3.047 102 W HA 0.525 5.184 4.660 -0.001 0.000 0.341 102 W C -1.637 174.905 176.519 0.039 0.000 1.225 102 W CA -1.099 56.342 57.345 0.161 0.000 1.150 102 W CB 0.626 30.109 29.460 0.038 0.000 1.470 102 W HN 0.417 nan 8.180 nan 0.000 0.578 103 H N 1.448 120.581 119.070 0.105 0.000 2.924 103 H HA 0.235 4.785 4.556 -0.010 0.000 0.333 103 H C 0.802 176.002 175.328 -0.213 0.000 0.979 103 H CA 0.373 56.329 56.048 -0.154 0.000 1.326 103 H CB 2.025 31.752 29.762 -0.059 0.000 1.600 103 H HN 0.583 nan 8.280 nan 0.000 0.520 104 T N 1.304 115.647 114.554 -0.353 0.000 3.035 104 T HA 0.139 4.486 4.350 -0.006 0.000 0.268 104 T C 1.421 176.240 174.700 0.199 0.000 1.109 104 T CA 0.737 62.708 62.100 -0.215 0.000 1.119 104 T CB -0.028 68.536 68.868 -0.507 0.000 0.900 104 T HN 0.843 nan 8.240 nan 0.000 0.503 105 G N 3.250 112.263 108.800 0.354 0.000 2.611 105 G HA2 -0.465 3.491 3.960 -0.006 0.000 0.301 105 G HA3 -0.465 3.491 3.960 -0.006 0.000 0.301 105 G C 0.892 175.858 174.900 0.110 0.000 1.233 105 G CA 0.852 46.080 45.100 0.213 0.000 0.993 105 G HN 0.839 nan 8.290 nan 0.000 0.553 106 R N 0.519 121.058 120.500 0.065 0.000 2.285 106 R HA 0.195 4.531 4.340 -0.006 0.000 0.213 106 R C 1.376 177.683 176.300 0.012 0.000 1.068 106 R CA 1.202 57.314 56.100 0.019 0.000 1.004 106 R CB -0.267 30.029 30.300 -0.007 0.000 0.873 106 R HN 0.487 nan 8.270 nan 0.000 0.467 107 I N 1.880 122.478 120.570 0.048 0.000 2.213 107 I HA 0.121 4.287 4.170 -0.006 0.000 0.295 107 I C -0.078 176.002 176.117 -0.061 0.000 1.172 107 I CA -0.187 61.132 61.300 0.033 0.000 1.443 107 I CB 0.285 38.395 38.000 0.184 0.000 1.491 107 I HN 0.178 nan 8.210 nan 0.000 0.652 108 S N 3.383 119.037 115.700 -0.077 0.000 2.724 108 S HA 0.524 4.990 4.470 -0.006 0.000 0.278 108 S C -1.642 172.950 174.600 -0.012 0.000 1.190 108 S CA -0.562 57.581 58.200 -0.095 0.000 0.860 108 S CB 1.603 64.756 63.200 -0.078 0.000 1.206 108 S HN 0.617 nan 8.310 nan 0.000 0.507 109 H N -0.231 118.776 119.070 -0.105 0.000 2.894 109 H HA 0.483 5.037 4.556 -0.002 0.000 0.367 109 H C 1.013 176.307 175.328 -0.056 0.000 1.144 109 H CA 0.182 56.184 56.048 -0.076 0.000 1.180 109 H CB 1.884 31.599 29.762 -0.080 0.000 1.758 109 H HN 0.543 nan 8.280 nan 0.000 0.541 110 S N 1.715 117.159 115.700 -0.426 0.000 2.400 110 S HA -0.245 4.222 4.470 -0.006 0.000 0.232 110 S C 2.018 176.585 174.600 -0.056 0.000 1.025 110 S CA 1.453 59.520 58.200 -0.221 0.000 0.993 110 S CB -0.638 62.404 63.200 -0.263 0.000 0.808 110 S HN 0.647 nan 8.310 nan 0.000 0.478 111 S N 2.565 118.334 115.700 0.115 0.000 2.469 111 S HA 0.009 4.475 4.470 -0.006 0.000 0.238 111 S C 1.571 176.230 174.600 0.099 0.000 0.998 111 S CA 0.810 59.112 58.200 0.171 0.000 0.957 111 S CB -1.024 62.347 63.200 0.285 0.000 0.764 111 S HN 0.917 nan 8.310 nan 0.000 0.514 112 I N -2.526 118.096 120.570 0.087 0.000 3.936 112 I HA 0.407 4.573 4.170 -0.006 0.000 0.330 112 I C -0.141 175.980 176.117 0.006 0.000 1.509 112 I CA -0.697 60.628 61.300 0.041 0.000 1.126 112 I CB 0.100 38.123 38.000 0.038 0.000 1.115 112 I HN 0.026 nan 8.210 nan 0.000 0.424 113 Q N 2.468 122.264 119.800 -0.007 0.000 2.214 113 Q HA 0.494 4.830 4.340 -0.006 0.000 0.251 113 Q C -2.475 173.510 176.000 -0.025 0.000 0.936 113 Q CA -1.832 53.953 55.803 -0.031 0.000 0.894 113 Q CB 1.516 30.230 28.738 -0.041 0.000 1.252 113 Q HN 0.057 nan 8.270 nan 0.000 0.448 114 P HA 0.057 nan 4.420 nan 0.000 0.266 114 P C 0.468 177.756 177.300 -0.021 0.000 1.215 114 P CA 0.813 63.897 63.100 -0.027 0.000 0.763 114 P CB 0.317 31.993 31.700 -0.041 0.000 0.806 115 G N 3.243 112.035 108.800 -0.013 0.000 2.179 115 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.260 115 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.260 115 G C 0.862 175.753 174.900 -0.014 0.000 0.977 115 G CA 0.382 45.475 45.100 -0.012 0.000 0.641 115 G HN 1.042 nan 8.290 nan 0.000 0.533 116 G N -1.341 107.449 108.800 -0.017 0.000 2.176 116 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.252 116 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.252 116 G C 0.324 175.200 174.900 -0.040 0.000 1.024 116 G CA 1.323 46.409 45.100 -0.022 0.000 0.755 116 G HN 1.058 nan 8.290 nan 0.000 0.507 117 Q N -0.444 119.332 119.800 -0.040 0.000 2.185 117 Q HA 0.737 5.073 4.340 -0.006 0.000 0.225 117 Q C 0.794 176.757 176.000 -0.061 0.000 0.983 117 Q CA -0.002 55.774 55.803 -0.046 0.000 0.950 117 Q CB 0.768 29.486 28.738 -0.032 0.000 1.176 117 Q HN 0.885 nan 8.270 nan 0.000 0.510 118 A N 2.464 125.248 122.820 -0.060 0.000 2.498 118 A HA 0.344 4.661 4.320 -0.006 0.000 0.239 118 A C -1.901 175.657 177.584 -0.044 0.000 1.068 118 A CA -0.720 51.277 52.037 -0.067 0.000 0.766 118 A CB -0.680 18.286 19.000 -0.057 0.000 1.003 118 A HN 0.407 nan 8.150 nan 0.000 0.497 119 P HA 0.338 nan 4.420 nan 0.000 0.274 119 P C -0.206 177.099 177.300 0.009 0.000 1.256 119 P CA -0.114 62.981 63.100 -0.008 0.000 0.795 119 P CB 0.828 32.521 31.700 -0.013 0.000 1.038 120 V N -2.495 117.447 119.914 0.048 0.000 2.850 120 V HA 0.870 4.986 4.120 -0.006 0.000 0.315 120 V C -0.004 176.102 176.094 0.020 0.000 1.064 120 V CA -0.459 61.856 62.300 0.026 0.000 0.979 120 V CB 1.100 32.937 31.823 0.024 0.000 1.039 120 V HN 0.810 nan 8.190 nan 0.000 0.452 121 S N 0.866 116.566 115.700 0.000 0.000 2.757 121 S HA 0.744 5.210 4.470 -0.006 0.000 0.285 121 S C 0.895 175.438 174.600 -0.095 0.000 1.196 121 S CA 0.174 58.365 58.200 -0.014 0.000 0.856 121 S CB 1.079 64.250 63.200 -0.047 0.000 1.212 121 S HN 1.686 nan 8.310 nan 0.000 0.516 122 A N 0.735 123.347 122.820 -0.347 0.000 1.929 122 A HA 0.422 4.738 4.320 -0.006 0.000 0.216 122 A C 0.819 178.173 177.584 -0.383 0.000 1.176 122 A CA 1.248 52.794 52.037 -0.818 0.000 0.628 122 A CB -0.557 17.696 19.000 -1.244 0.000 0.816 122 A HN 0.687 nan 8.150 nan 0.000 0.444 123 S N -2.884 112.670 115.700 -0.243 0.000 2.627 123 S HA 0.607 5.074 4.470 -0.006 0.000 0.283 123 S C -0.339 174.202 174.600 -0.099 0.000 1.127 123 S CA -0.109 58.003 58.200 -0.147 0.000 0.863 123 S CB 1.829 64.948 63.200 -0.135 0.000 1.121 123 S HN 0.747 nan 8.310 nan 0.000 0.479 124 A N 1.964 124.741 122.820 -0.071 0.000 3.037 124 A HA 0.555 4.872 4.320 -0.006 0.000 0.272 124 A C -0.598 176.955 177.584 -0.051 0.000 1.723 124 A CA -0.042 51.962 52.037 -0.054 0.000 1.413 124 A CB -1.053 17.922 19.000 -0.043 0.000 1.112 124 A HN 0.592 nan 8.150 nan 0.000 0.606 125 L N 1.139 122.328 121.223 -0.056 0.000 2.376 125 L HA 0.319 4.655 4.340 -0.006 0.000 0.275 125 L C 0.079 176.922 176.870 -0.044 0.000 0.987 125 L CA -0.691 54.119 54.840 -0.050 0.000 0.828 125 L CB 1.877 43.901 42.059 -0.057 0.000 1.249 125 L HN 0.599 nan 8.230 nan 0.000 0.409 126 N N 1.194 119.872 118.700 -0.036 0.000 2.492 126 N HA 0.154 4.891 4.740 -0.006 0.000 0.260 126 N C 0.978 176.470 175.510 -0.029 0.000 1.215 126 N CA 0.465 53.496 53.050 -0.031 0.000 0.923 126 N CB 1.518 39.989 38.487 -0.025 0.000 1.092 126 N HN 0.766 nan 8.380 nan 0.000 0.448 127 A N 3.115 125.919 122.820 -0.026 0.000 2.119 127 A HA -0.066 4.251 4.320 -0.006 0.000 0.217 127 A C 0.470 178.044 177.584 -0.017 0.000 1.153 127 A CA 0.469 52.491 52.037 -0.025 0.000 0.692 127 A CB -0.340 18.647 19.000 -0.021 0.000 0.799 127 A HN 0.918 nan 8.150 nan 0.000 0.458 128 N N -0.628 118.064 118.700 -0.013 0.000 2.735 128 N HA -0.135 4.601 4.740 -0.006 0.000 0.248 128 N C 0.108 175.617 175.510 -0.002 0.000 1.083 128 N CA 1.499 54.545 53.050 -0.008 0.000 0.703 128 N CB -1.640 36.841 38.487 -0.010 0.000 1.005 128 N HN 0.631 nan 8.380 nan 0.000 0.550 129 T N -1.383 113.171 114.554 -0.000 0.000 2.626 129 T HA 0.700 5.047 4.350 -0.006 0.000 0.279 129 T C -0.667 174.034 174.700 0.001 0.000 0.983 129 T CA -0.538 61.566 62.100 0.007 0.000 1.059 129 T CB 1.490 70.368 68.868 0.017 0.000 1.396 129 T HN 0.171 nan 8.240 nan 0.000 0.519 130 R N 0.102 120.603 120.500 0.002 0.000 2.854 130 R HA 0.730 5.066 4.340 -0.006 0.000 0.271 130 R C -0.809 175.458 176.300 -0.056 0.000 0.996 130 R CA -0.716 55.371 56.100 -0.022 0.000 0.961 130 R CB 1.999 32.290 30.300 -0.014 0.000 1.182 130 R HN 0.615 nan 8.270 nan 0.000 0.479 131 T N -1.150 113.323 114.554 -0.135 0.000 2.858 131 T HA 0.431 4.778 4.350 -0.006 0.000 0.285 131 T C -1.008 173.555 174.700 -0.228 0.000 1.052 131 T CA -0.537 61.370 62.100 -0.323 0.000 1.009 131 T CB 1.582 70.121 68.868 -0.548 0.000 1.241 131 T HN 0.351 nan 8.240 nan 0.000 0.542 132 S N 1.282 116.834 115.700 -0.246 0.000 2.433 132 S HA 0.727 5.193 4.470 -0.006 0.000 0.310 132 S C -0.623 173.955 174.600 -0.037 0.000 1.097 132 S CA -0.754 57.419 58.200 -0.044 0.000 1.103 132 S CB -0.271 62.992 63.200 0.104 0.000 0.992 132 S HN 0.520 nan 8.310 nan 0.000 0.469 133 L N 3.735 124.924 121.223 -0.057 0.000 2.343 133 L HA 0.726 5.063 4.340 -0.006 0.000 0.264 133 L C 0.147 177.008 176.870 -0.016 0.000 1.050 133 L CA -1.338 53.471 54.840 -0.052 0.000 0.956 133 L CB 1.171 43.151 42.059 -0.130 0.000 1.576 133 L HN 0.485 nan 8.230 nan 0.000 0.521 134 R N -0.237 120.253 120.500 -0.017 0.000 2.744 134 R HA 0.317 4.654 4.340 -0.006 0.000 0.279 134 R C -1.494 174.797 176.300 -0.015 0.000 0.977 134 R CA -0.788 55.310 56.100 -0.004 0.000 0.906 134 R CB 2.121 32.427 30.300 0.009 0.000 1.197 134 R HN 0.645 nan 8.270 nan 0.000 0.463 135 D N 0.487 120.881 120.400 -0.010 0.000 2.478 135 D HA -0.037 4.599 4.640 -0.006 0.000 0.269 135 D C 0.934 177.229 176.300 -0.007 0.000 1.232 135 D CA -0.535 53.458 54.000 -0.013 0.000 1.059 135 D CB 0.493 41.287 40.800 -0.010 0.000 1.104 135 D HN 0.489 nan 8.370 nan 0.000 0.566 136 E N -0.062 120.134 120.200 -0.006 0.000 2.331 136 E HA -0.230 4.116 4.350 -0.006 0.000 0.199 136 E C 0.243 176.842 176.600 -0.002 0.000 1.008 136 E CA 0.917 57.315 56.400 -0.003 0.000 0.843 136 E CB -0.621 29.078 29.700 -0.003 0.000 0.761 136 E HN 0.427 nan 8.360 nan 0.000 0.507 137 N N 0.397 119.096 118.700 -0.002 0.000 2.236 137 N HA 0.104 4.840 4.740 -0.006 0.000 0.196 137 N C 0.867 176.376 175.510 -0.001 0.000 1.114 137 N CA 0.786 53.835 53.050 -0.002 0.000 0.859 137 N CB 1.095 39.581 38.487 -0.001 0.000 0.982 137 N HN 0.434 nan 8.380 nan 0.000 0.493 138 G N 0.915 109.715 108.800 -0.000 0.000 2.159 138 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.256 138 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.256 138 G C -0.081 174.822 174.900 0.004 0.000 0.977 138 G CA -0.328 44.773 45.100 0.001 0.000 0.652 138 G HN 0.268 nan 8.290 nan 0.000 0.531 139 N N 0.973 119.677 118.700 0.006 0.000 2.529 139 N HA 0.557 5.294 4.740 -0.006 0.000 0.278 139 N C 0.623 176.145 175.510 0.019 0.000 1.146 139 N CA 0.535 53.592 53.050 0.013 0.000 0.980 139 N CB 1.392 39.885 38.487 0.010 0.000 1.124 139 N HN 0.658 nan 8.380 nan 0.000 0.458 140 A N 2.368 125.210 122.820 0.037 0.000 2.477 140 A HA 0.424 4.740 4.320 -0.006 0.000 0.246 140 A C 0.499 178.101 177.584 0.031 0.000 1.078 140 A CA -0.045 52.021 52.037 0.048 0.000 0.770 140 A CB -0.303 18.753 19.000 0.094 0.000 1.011 140 A HN 0.734 nan 8.150 nan 0.000 0.494 141 I N -0.811 119.765 120.570 0.010 0.000 2.994 141 I HA 0.669 4.836 4.170 -0.006 0.000 0.306 141 I C -0.719 175.381 176.117 -0.029 0.000 1.195 141 I CA -1.306 59.989 61.300 -0.008 0.000 1.001 141 I CB 1.976 39.962 38.000 -0.024 0.000 1.244 141 I HN 0.405 nan 8.210 nan 0.000 0.437 142 R N 2.631 123.113 120.500 -0.029 0.000 2.368 142 R HA 0.766 5.103 4.340 -0.006 0.000 0.302 142 R C -1.039 175.222 176.300 -0.065 0.000 1.002 142 R CA -0.869 55.205 56.100 -0.042 0.000 0.929 142 R CB 2.153 32.443 30.300 -0.016 0.000 1.073 142 R HN 0.625 nan 8.270 nan 0.000 0.464 143 V N 2.558 122.415 119.914 -0.094 0.000 2.888 143 V HA 0.231 4.348 4.120 -0.006 0.000 0.309 143 V C -1.045 175.014 176.094 -0.058 0.000 1.114 143 V CA -0.936 61.297 62.300 -0.111 0.000 0.940 143 V CB 2.523 34.190 31.823 -0.259 0.000 1.021 143 V HN 0.663 nan 8.190 nan 0.000 0.426 144 D N 3.583 123.978 120.400 -0.008 0.000 2.455 144 D HA 0.201 4.838 4.640 -0.006 0.000 0.241 144 D C 0.500 176.847 176.300 0.078 0.000 1.138 144 D CA 0.425 54.440 54.000 0.025 0.000 0.877 144 D CB 1.278 42.096 40.800 0.030 0.000 1.187 144 D HN 0.845 nan 8.370 nan 0.000 0.451 145 T N -0.375 114.202 114.554 0.039 0.000 2.900 145 T HA 0.187 4.534 4.350 -0.006 0.000 0.307 145 T C 0.490 175.204 174.700 0.024 0.000 1.065 145 T CA -0.610 61.513 62.100 0.039 0.000 1.105 145 T CB 0.510 69.374 68.868 -0.007 0.000 0.979 145 T HN 0.135 nan 8.240 nan 0.000 0.544 146 T N 2.786 117.326 114.554 -0.023 0.000 2.889 146 T HA 0.312 4.658 4.350 -0.006 0.000 0.291 146 T C 0.558 175.218 174.700 -0.066 0.000 0.995 146 T CA -0.486 61.555 62.100 -0.099 0.000 1.092 146 T CB 0.650 69.385 68.868 -0.223 0.000 0.954 146 T HN 0.753 nan 8.240 nan 0.000 0.506 147 T N 6.470 120.987 114.554 -0.061 0.000 2.902 147 T HA 0.213 4.559 4.350 -0.006 0.000 0.301 147 T C -1.828 172.841 174.700 -0.050 0.000 1.012 147 T CA -0.680 61.391 62.100 -0.048 0.000 1.151 147 T CB 0.314 69.157 68.868 -0.043 0.000 0.946 147 T HN 0.438 nan 8.240 nan 0.000 0.542 148 P HA 0.327 nan 4.420 nan 0.000 0.278 148 P C -0.662 176.616 177.300 -0.036 0.000 1.266 148 P CA -0.897 62.181 63.100 -0.036 0.000 0.807 148 P CB 1.114 32.796 31.700 -0.029 0.000 1.094 149 R N 0.629 121.111 120.500 -0.030 0.000 2.460 149 R HA 0.607 4.943 4.340 -0.006 0.000 0.303 149 R C -0.457 175.826 176.300 -0.028 0.000 0.968 149 R CA -0.711 55.372 56.100 -0.028 0.000 0.889 149 R CB 0.895 31.182 30.300 -0.021 0.000 1.123 149 R HN 0.549 nan 8.270 nan 0.000 0.455 150 A N 5.365 128.164 122.820 -0.035 0.000 2.450 150 A HA 0.218 4.534 4.320 -0.006 0.000 0.255 150 A C 0.080 177.654 177.584 -0.017 0.000 1.096 150 A CA -0.416 51.596 52.037 -0.043 0.000 0.778 150 A CB 0.171 19.140 19.000 -0.052 0.000 1.031 150 A HN 0.787 nan 8.150 nan 0.000 0.494 151 L N 2.604 123.829 121.223 0.003 0.000 2.490 151 L HA 0.053 4.389 4.340 -0.006 0.000 0.274 151 L C 0.856 177.737 176.870 0.018 0.000 1.201 151 L CA 0.228 55.083 54.840 0.025 0.000 0.869 151 L CB 0.320 42.425 42.059 0.077 0.000 1.123 151 L HN 0.725 nan 8.230 nan 0.000 0.484 152 E N 1.947 122.152 120.200 0.008 0.000 2.349 152 E HA 0.002 4.348 4.350 -0.006 0.000 0.265 152 E C 0.691 177.296 176.600 0.008 0.000 1.064 152 E CA -0.666 55.740 56.400 0.010 0.000 0.886 152 E CB 1.321 31.026 29.700 0.007 0.000 1.036 152 E HN 0.415 nan 8.360 nan 0.000 0.413 153 L N 2.977 124.216 121.223 0.027 0.000 2.043 153 L HA -0.243 4.093 4.340 -0.006 0.000 0.212 153 L C 1.547 178.425 176.870 0.014 0.000 1.075 153 L CA 2.472 57.335 54.840 0.038 0.000 0.752 153 L CB -0.655 41.456 42.059 0.087 0.000 0.891 153 L HN 0.649 nan 8.230 nan 0.000 0.432 154 D N -2.129 118.281 120.400 0.017 0.000 2.378 154 D HA -0.158 4.478 4.640 -0.006 0.000 0.227 154 D C 1.561 177.858 176.300 -0.005 0.000 1.012 154 D CA 0.851 54.858 54.000 0.012 0.000 0.905 154 D CB -0.331 40.478 40.800 0.016 0.000 0.895 154 D HN 0.545 nan 8.370 nan 0.000 0.532 155 E N -0.249 119.939 120.200 -0.019 0.000 2.400 155 E HA 0.022 4.369 4.350 -0.006 0.000 0.195 155 E C 1.631 178.195 176.600 -0.059 0.000 1.012 155 E CA -0.180 56.203 56.400 -0.028 0.000 0.875 155 E CB 0.246 29.934 29.700 -0.020 0.000 0.859 155 E HN 0.262 nan 8.360 nan 0.000 0.498 156 I N 1.411 121.917 120.570 -0.106 0.000 2.163 156 I HA -0.173 3.993 4.170 -0.006 0.000 0.243 156 I C -0.670 175.380 176.117 -0.112 0.000 1.085 156 I CA 1.330 62.510 61.300 -0.199 0.000 1.347 156 I CB -2.148 35.601 38.000 -0.419 0.000 1.044 156 I HN 0.018 nan 8.210 nan 0.000 0.408 157 P HA -0.102 nan 4.420 nan 0.000 0.218 157 P C 1.736 179.037 177.300 0.002 0.000 1.148 157 P CA 1.584 64.680 63.100 -0.006 0.000 0.822 157 P CB -0.203 31.505 31.700 0.013 0.000 0.784 158 G N -0.214 108.582 108.800 -0.008 0.000 2.408 158 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.217 158 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.217 158 G C 1.407 176.313 174.900 0.010 0.000 1.150 158 G CA 0.408 45.509 45.100 0.001 0.000 0.776 158 G HN 0.137 nan 8.290 nan 0.000 0.542 159 I N 0.994 121.562 120.570 -0.002 0.000 2.226 159 I HA -0.100 4.066 4.170 -0.006 0.000 0.245 159 I C 2.964 179.171 176.117 0.151 0.000 1.100 159 I CA 0.689 62.008 61.300 0.031 0.000 1.374 159 I CB -1.112 36.866 38.000 -0.037 0.000 1.057 159 I HN 0.030 nan 8.210 nan 0.000 0.413 160 V N 1.424 121.401 119.914 0.106 0.000 2.343 160 V HA -0.285 3.831 4.120 -0.006 0.000 0.247 160 V C 2.304 178.494 176.094 0.159 0.000 1.051 160 V CA 2.207 64.596 62.300 0.149 0.000 1.036 160 V CB -1.040 30.817 31.823 0.057 0.000 0.654 160 V HN 0.433 nan 8.190 nan 0.000 0.451 161 N N 0.292 119.047 118.700 0.092 0.000 2.244 161 N HA -0.175 4.561 4.740 -0.006 0.000 0.183 161 N C 1.467 177.020 175.510 0.071 0.000 1.016 161 N CA 1.465 54.558 53.050 0.072 0.000 0.866 161 N CB -0.189 38.323 38.487 0.041 0.000 0.980 161 N HN 0.436 nan 8.380 nan 0.000 0.430 162 D N -0.600 119.828 120.400 0.046 0.000 2.144 162 D HA -0.123 4.513 4.640 -0.006 0.000 0.199 162 D C 1.484 177.766 176.300 -0.030 0.000 0.984 162 D CA 0.838 54.823 54.000 -0.025 0.000 0.834 162 D CB -0.351 40.390 40.800 -0.099 0.000 0.955 162 D HN 0.309 nan 8.370 nan 0.000 0.465 163 F N 1.071 121.047 119.950 0.043 0.000 2.146 163 F HA -0.049 4.475 4.527 -0.005 0.000 0.298 163 F C 2.546 178.369 175.800 0.039 0.000 1.096 163 F CA 0.863 58.890 58.000 0.046 0.000 1.275 163 F CB -0.260 38.761 39.000 0.035 0.000 1.008 163 F HN -0.158 nan 8.300 nan 0.000 0.480 164 R N 0.271 120.906 120.500 0.225 0.000 2.083 164 R HA -0.262 4.074 4.340 -0.006 0.000 0.237 164 R C 2.260 178.617 176.300 0.094 0.000 1.137 164 R CA 1.982 58.165 56.100 0.138 0.000 0.951 164 R CB -0.430 29.930 30.300 0.100 0.000 0.851 164 R HN 0.221 nan 8.270 nan 0.000 0.434 165 Q N 0.286 120.129 119.800 0.071 0.000 2.124 165 Q HA -0.066 4.270 4.340 -0.006 0.000 0.202 165 Q C 1.823 177.849 176.000 0.043 0.000 0.977 165 Q CA 2.131 57.961 55.803 0.044 0.000 0.850 165 Q CB -0.299 28.460 28.738 0.036 0.000 0.901 165 Q HN 0.461 nan 8.270 nan 0.000 0.429 166 A N -0.673 122.178 122.820 0.052 0.000 1.933 166 A HA -0.113 4.203 4.320 -0.006 0.000 0.218 166 A C 2.244 179.852 177.584 0.041 0.000 1.175 166 A CA 1.578 53.642 52.037 0.045 0.000 0.628 166 A CB -0.703 18.315 19.000 0.029 0.000 0.814 166 A HN 0.276 nan 8.150 nan 0.000 0.444 167 V N -0.324 119.638 119.914 0.079 0.000 2.427 167 V HA -0.196 3.920 4.120 -0.006 0.000 0.248 167 V C 3.016 179.111 176.094 0.002 0.000 1.051 167 V CA 1.726 64.087 62.300 0.102 0.000 1.048 167 V CB -1.049 30.882 31.823 0.180 0.000 0.666 167 V HN 0.608 nan 8.190 nan 0.000 0.456 168 A N 0.562 123.368 122.820 -0.024 0.000 1.933 168 A HA -0.212 4.104 4.320 -0.006 0.000 0.218 168 A C 2.039 179.544 177.584 -0.130 0.000 1.175 168 A CA 1.984 53.952 52.037 -0.114 0.000 0.628 168 A CB -0.597 18.368 19.000 -0.058 0.000 0.814 168 A HN 0.596 nan 8.150 nan 0.000 0.444 169 N N 0.581 119.251 118.700 -0.050 0.000 2.188 169 N HA -0.061 4.675 4.740 -0.006 0.000 0.184 169 N C 1.847 177.352 175.510 -0.009 0.000 1.018 169 N CA 1.476 54.515 53.050 -0.020 0.000 0.858 169 N CB -0.632 37.873 38.487 0.029 0.000 0.989 169 N HN 0.463 nan 8.380 nan 0.000 0.426 170 A N 1.443 124.261 122.820 -0.003 0.000 1.902 170 A HA -0.159 4.157 4.320 -0.006 0.000 0.217 170 A C 2.275 179.885 177.584 0.044 0.000 1.181 170 A CA 1.434 53.542 52.037 0.119 0.000 0.623 170 A CB -0.535 18.497 19.000 0.053 0.000 0.818 170 A HN 0.258 nan 8.150 nan 0.000 0.443 171 R N -0.243 120.045 120.500 -0.354 0.000 2.083 171 R HA -0.206 4.130 4.340 -0.006 0.000 0.237 171 R C 2.227 178.331 176.300 -0.327 0.000 1.137 171 R CA 1.970 57.607 56.100 -0.771 0.000 0.951 171 R CB -0.331 29.163 30.300 -1.344 0.000 0.851 171 R HN 0.706 nan 8.270 nan 0.000 0.434 172 E N -0.324 119.744 120.200 -0.221 0.000 2.150 172 E HA -0.148 4.199 4.350 -0.006 0.000 0.193 172 E C 1.507 178.068 176.600 -0.064 0.000 0.985 172 E CA 1.044 57.372 56.400 -0.120 0.000 0.814 172 E CB -0.079 29.571 29.700 -0.083 0.000 0.752 172 E HN 0.500 nan 8.360 nan 0.000 0.466 173 A N 0.035 122.836 122.820 -0.031 0.000 2.216 173 A HA 0.120 4.436 4.320 -0.006 0.000 0.214 173 A C 1.794 179.265 177.584 -0.189 0.000 1.160 173 A CA 1.119 53.129 52.037 -0.046 0.000 0.725 173 A CB -0.587 18.450 19.000 0.061 0.000 0.784 173 A HN 0.528 nan 8.150 nan 0.000 0.472 174 G N -2.534 106.201 108.800 -0.109 0.000 2.157 174 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.239 174 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.239 174 G C -0.023 174.866 174.900 -0.019 0.000 0.982 174 G CA -0.030 45.036 45.100 -0.057 0.000 0.650 174 G HN 0.291 nan 8.290 nan 0.000 0.527 175 F N 1.519 121.522 119.950 0.090 0.000 2.506 175 F HA 0.327 4.850 4.527 -0.006 0.000 0.351 175 F C 1.595 177.553 175.800 0.262 0.000 1.136 175 F CA 0.179 58.240 58.000 0.101 0.000 1.298 175 F CB 0.622 39.629 39.000 0.010 0.000 1.145 175 F HN -0.000 nan 8.300 nan 0.000 0.593 176 D N 1.846 122.469 120.400 0.370 0.000 2.249 176 D HA 0.086 4.722 4.640 -0.006 0.000 0.205 176 D C 0.381 176.728 176.300 0.079 0.000 0.962 176 D CA 1.218 55.353 54.000 0.226 0.000 0.860 176 D CB 0.449 41.331 40.800 0.137 0.000 0.955 176 D HN 0.234 nan 8.370 nan 0.000 0.505 177 L N -0.588 120.688 121.223 0.090 0.000 2.630 177 L HA 0.440 4.776 4.340 -0.006 0.000 0.258 177 L C -1.046 175.808 176.870 -0.026 0.000 1.072 177 L CA -0.959 53.833 54.840 -0.080 0.000 0.885 177 L CB 2.826 44.853 42.059 -0.053 0.000 1.502 177 L HN -0.384 nan 8.230 nan 0.000 0.406 178 V N 0.291 120.141 119.914 -0.107 0.000 2.735 178 V HA 0.418 4.534 4.120 -0.006 0.000 0.310 178 V C -0.890 175.101 176.094 -0.171 0.000 1.061 178 V CA -0.525 61.708 62.300 -0.113 0.000 0.913 178 V CB 2.067 33.888 31.823 -0.003 0.000 1.005 178 V HN 0.747 nan 8.190 nan 0.000 0.428 179 E N 3.908 124.020 120.200 -0.148 0.000 2.185 179 E HA 0.510 4.856 4.350 -0.006 0.000 0.261 179 E C -1.317 175.236 176.600 -0.077 0.000 0.879 179 E CA -0.637 55.684 56.400 -0.132 0.000 0.756 179 E CB 1.325 31.022 29.700 -0.005 0.000 1.152 179 E HN 0.626 nan 8.360 nan 0.000 0.416 180 L N 4.188 125.365 121.223 -0.077 0.000 2.360 180 L HA 0.139 4.475 4.340 -0.006 0.000 0.276 180 L C 0.445 177.354 176.870 0.064 0.000 1.121 180 L CA -0.418 54.426 54.840 0.008 0.000 0.845 180 L CB 0.299 42.298 42.059 -0.099 0.000 1.143 180 L HN 0.524 nan 8.230 nan 0.000 0.452 181 H N 2.924 122.048 119.070 0.091 0.000 3.008 181 H HA 0.088 4.641 4.556 -0.005 0.000 0.268 181 H C 0.254 175.657 175.328 0.124 0.000 1.323 181 H CA -0.032 56.076 56.048 0.100 0.000 1.401 181 H CB 0.870 30.767 29.762 0.224 0.000 1.556 181 H HN 0.533 nan 8.280 nan 0.000 0.502 182 S N 3.103 118.944 115.700 0.234 0.000 2.537 182 S HA 0.588 5.054 4.470 -0.006 0.000 0.246 182 S C -0.027 174.560 174.600 -0.021 0.000 1.036 182 S CA 0.045 58.306 58.200 0.101 0.000 1.041 182 S CB -0.548 62.641 63.200 -0.019 0.000 0.799 182 S HN 0.747 nan 8.310 nan 0.000 0.456 183 A N -0.007 122.879 122.820 0.110 0.000 2.475 183 A HA 0.727 5.044 4.320 -0.006 0.000 0.281 183 A C -0.007 177.649 177.584 0.119 0.000 1.263 183 A CA -0.556 51.354 52.037 -0.212 0.000 0.776 183 A CB 0.130 18.825 19.000 -0.510 0.000 1.347 183 A HN 0.688 nan 8.150 nan 0.000 0.443 184 H N -1.014 118.092 119.070 0.061 0.000 2.822 184 H HA -0.214 4.338 4.556 -0.007 0.000 0.295 184 H C 1.232 176.524 175.328 -0.060 0.000 1.151 184 H CA 1.115 57.246 56.048 0.139 0.000 1.151 184 H CB -1.428 28.546 29.762 0.354 0.000 1.343 184 H HN 2.247 nan 8.280 nan 0.000 0.382 185 G N -1.702 107.268 108.800 0.282 0.000 2.143 185 G HA2 -0.363 3.593 3.960 -0.006 0.000 0.248 185 G HA3 -0.363 3.593 3.960 -0.006 0.000 0.248 185 G C -0.003 174.745 174.900 -0.253 0.000 0.991 185 G CA 0.598 45.639 45.100 -0.098 0.000 0.689 185 G HN 0.520 nan 8.290 nan 0.000 0.522 186 Y N -1.412 118.997 120.300 0.182 0.000 2.378 186 Y HA 0.588 5.133 4.550 -0.008 0.000 0.351 186 Y C 1.849 177.835 175.900 0.142 0.000 1.351 186 Y CA -0.516 57.642 58.100 0.098 0.000 1.616 186 Y CB -0.355 38.102 38.460 -0.006 0.000 1.622 186 Y HN 0.025 nan 8.280 nan 0.000 0.568 187 L N 0.333 121.755 121.223 0.332 0.000 1.978 187 L HA -0.263 4.074 4.340 -0.006 0.000 0.218 187 L C 1.937 178.996 176.870 0.315 0.000 1.075 187 L CA 1.831 56.831 54.840 0.267 0.000 0.767 187 L CB -1.023 41.126 42.059 0.150 0.000 0.890 187 L HN 0.677 nan 8.230 nan 0.000 0.434 188 L N -1.676 119.713 121.223 0.277 0.000 2.042 188 L HA -0.288 4.048 4.340 -0.006 0.000 0.210 188 L C 2.583 179.628 176.870 0.292 0.000 1.076 188 L CA 1.784 56.746 54.840 0.203 0.000 0.749 188 L CB -0.818 41.300 42.059 0.099 0.000 0.893 188 L HN 0.500 nan 8.230 nan 0.000 0.432 189 H N -0.353 118.811 119.070 0.157 0.000 2.462 189 H HA -0.135 4.417 4.556 -0.006 0.000 0.292 189 H C 2.293 177.695 175.328 0.124 0.000 1.049 189 H CA 0.813 56.931 56.048 0.116 0.000 1.334 189 H CB 0.395 30.197 29.762 0.066 0.000 1.404 189 H HN 0.407 nan 8.280 nan 0.000 0.544 190 Q N -0.452 119.464 119.800 0.194 0.000 2.170 190 Q HA -0.146 4.190 4.340 -0.006 0.000 0.203 190 Q C 1.588 177.617 176.000 0.048 0.000 0.976 190 Q CA 1.418 57.253 55.803 0.054 0.000 0.858 190 Q CB 0.082 28.855 28.738 0.059 0.000 0.907 190 Q HN 0.441 nan 8.270 nan 0.000 0.433 191 F N -0.232 119.753 119.950 0.059 0.000 2.234 191 F HA -0.049 4.471 4.527 -0.011 0.000 0.296 191 F C 1.793 177.648 175.800 0.093 0.000 1.089 191 F CA 0.715 58.758 58.000 0.072 0.000 1.343 191 F CB 0.016 39.067 39.000 0.085 0.000 1.040 191 F HN 0.000 nan 8.300 nan 0.000 0.498 192 L N -1.122 120.286 121.223 0.308 0.000 2.141 192 L HA -0.115 4.221 4.340 -0.006 0.000 0.209 192 L C 1.291 178.268 176.870 0.177 0.000 1.094 192 L CA 0.581 55.571 54.840 0.250 0.000 0.763 192 L CB -0.486 41.750 42.059 0.295 0.000 0.908 192 L HN -0.022 nan 8.230 nan 0.000 0.437 193 S N -0.605 115.163 115.700 0.113 0.000 2.523 193 S HA 0.186 4.653 4.470 -0.006 0.000 0.275 193 S C -1.661 172.938 174.600 -0.001 0.000 1.281 193 S CA -1.424 56.791 58.200 0.026 0.000 1.050 193 S CB 1.234 64.370 63.200 -0.107 0.000 0.937 193 S HN -0.112 nan 8.310 nan 0.000 0.492 194 P HA -0.020 nan 4.420 nan 0.000 0.225 194 P C 1.300 178.583 177.300 -0.029 0.000 1.156 194 P CA 0.640 63.734 63.100 -0.009 0.000 0.787 194 P CB 0.057 31.757 31.700 0.000 0.000 0.802 195 S N -1.288 114.392 115.700 -0.034 0.000 2.446 195 S HA -0.038 4.428 4.470 -0.006 0.000 0.225 195 S C 1.806 176.370 174.600 -0.060 0.000 1.016 195 S CA 1.116 59.291 58.200 -0.042 0.000 0.943 195 S CB -1.095 62.083 63.200 -0.036 0.000 0.786 195 S HN 0.192 nan 8.310 nan 0.000 0.508 196 S N 0.472 116.124 115.700 -0.080 0.000 2.512 196 S HA 0.274 4.740 4.470 -0.006 0.000 0.216 196 S C 0.334 174.853 174.600 -0.136 0.000 1.006 196 S CA -0.465 57.674 58.200 -0.101 0.000 0.915 196 S CB -0.377 62.755 63.200 -0.113 0.000 0.824 196 S HN 0.416 nan 8.310 nan 0.000 0.497 197 N N 1.938 120.562 118.700 -0.127 0.000 2.511 197 N HA 0.317 5.053 4.740 -0.006 0.000 0.249 197 N C -0.535 174.911 175.510 -0.106 0.000 0.971 197 N CA -0.153 52.796 53.050 -0.168 0.000 0.938 197 N CB 1.392 39.787 38.487 -0.154 0.000 1.131 197 N HN 0.321 nan 8.380 nan 0.000 0.505 198 Q N 1.785 121.520 119.800 -0.108 0.000 2.155 198 Q HA 0.249 4.585 4.340 -0.006 0.000 0.220 198 Q C -0.197 175.770 176.000 -0.055 0.000 0.819 198 Q CA -0.313 55.450 55.803 -0.067 0.000 1.032 198 Q CB 0.951 29.654 28.738 -0.059 0.000 1.151 198 Q HN 0.374 nan 8.270 nan 0.000 0.487 199 R N 0.655 121.116 120.500 -0.066 0.000 2.734 199 R HA 0.026 4.363 4.340 -0.006 0.000 0.266 199 R C 1.114 177.416 176.300 0.004 0.000 1.044 199 R CA 0.924 57.008 56.100 -0.026 0.000 1.128 199 R CB 0.306 30.604 30.300 -0.004 0.000 1.010 199 R HN 0.113 nan 8.270 nan 0.000 0.461 200 T N -3.278 111.286 114.554 0.018 0.000 3.044 200 T HA 0.039 4.385 4.350 -0.006 0.000 0.260 200 T C 0.142 174.862 174.700 0.034 0.000 1.019 200 T CA -0.410 61.701 62.100 0.018 0.000 0.921 200 T CB -0.152 68.721 68.868 0.009 0.000 1.053 200 T HN 0.652 nan 8.240 nan 0.000 0.533 201 D N 1.386 121.825 120.400 0.066 0.000 2.496 201 D HA 0.072 4.708 4.640 -0.006 0.000 0.283 201 D C 1.523 177.862 176.300 0.065 0.000 1.214 201 D CA -0.716 53.334 54.000 0.084 0.000 1.089 201 D CB 0.291 41.178 40.800 0.146 0.000 1.141 201 D HN 0.098 nan 8.370 nan 0.000 0.580 202 Q N -0.866 118.950 119.800 0.027 0.000 2.515 202 Q HA -0.119 4.218 4.340 -0.006 0.000 0.212 202 Q C 0.119 175.966 176.000 -0.255 0.000 0.970 202 Q CA 0.928 56.654 55.803 -0.127 0.000 0.941 202 Q CB -0.497 28.112 28.738 -0.216 0.000 0.998 202 Q HN 0.629 nan 8.270 nan 0.000 0.518 203 Y N 0.107 120.468 120.300 0.103 0.000 2.507 203 Y HA 0.490 5.039 4.550 -0.002 0.000 0.254 203 Y C 1.018 177.011 175.900 0.154 0.000 1.171 203 Y CA 0.037 58.246 58.100 0.182 0.000 1.238 203 Y CB 1.197 39.850 38.460 0.322 0.000 1.148 203 Y HN 0.183 nan 8.280 nan 0.000 0.525 204 G N -1.737 107.155 108.800 0.153 0.000 2.672 204 G HA2 0.535 4.491 3.960 -0.006 0.000 0.292 204 G HA3 0.535 4.491 3.960 -0.006 0.000 0.292 204 G C 0.137 175.055 174.900 0.029 0.000 1.375 204 G CA -0.184 44.961 45.100 0.075 0.000 0.890 204 G HN 0.344 nan 8.290 nan 0.000 0.476 205 G N 0.118 108.925 108.800 0.011 0.000 3.138 205 G HA2 0.071 4.028 3.960 -0.006 0.000 0.247 205 G HA3 0.071 4.028 3.960 -0.006 0.000 0.247 205 G C 1.022 175.913 174.900 -0.016 0.000 1.642 205 G CA 0.703 45.799 45.100 -0.007 0.000 1.087 205 G HN 2.298 nan 8.290 nan 0.000 0.558 206 S N 0.415 116.095 115.700 -0.033 0.000 2.580 206 S HA 0.431 4.897 4.470 -0.006 0.000 0.266 206 S C 1.516 176.075 174.600 -0.069 0.000 1.354 206 S CA 0.683 58.845 58.200 -0.063 0.000 1.008 206 S CB 1.674 64.821 63.200 -0.088 0.000 0.898 206 S HN 1.962 nan 8.310 nan 0.000 0.555 207 V N 1.303 121.142 119.914 -0.124 0.000 2.515 207 V HA -0.113 4.003 4.120 -0.006 0.000 0.250 207 V C 2.271 178.268 176.094 -0.162 0.000 1.058 207 V CA 2.371 64.597 62.300 -0.123 0.000 1.064 207 V CB -1.165 30.546 31.823 -0.186 0.000 0.675 207 V HN 0.943 nan 8.190 nan 0.000 0.461 208 E N 0.744 120.764 120.200 -0.301 0.000 2.085 208 E HA -0.188 4.158 4.350 -0.006 0.000 0.194 208 E C 2.049 178.641 176.600 -0.014 0.000 0.994 208 E CA 1.830 58.119 56.400 -0.185 0.000 0.801 208 E CB -0.360 29.235 29.700 -0.176 0.000 0.743 208 E HN 0.605 nan 8.360 nan 0.000 0.453 209 N N 0.176 118.853 118.700 -0.039 0.000 2.171 209 N HA -0.063 4.673 4.740 -0.006 0.000 0.184 209 N C 1.570 177.130 175.510 0.082 0.000 1.021 209 N CA 0.851 53.887 53.050 -0.023 0.000 0.854 209 N CB -0.123 38.348 38.487 -0.027 0.000 0.994 209 N HN 0.084 nan 8.380 nan 0.000 0.426 210 R N 0.322 120.885 120.500 0.105 0.000 2.115 210 R HA 0.084 4.421 4.340 -0.006 0.000 0.230 210 R C 1.600 178.037 176.300 0.228 0.000 1.111 210 R CA 1.159 57.370 56.100 0.185 0.000 0.976 210 R CB -0.101 30.277 30.300 0.130 0.000 0.870 210 R HN 0.162 nan 8.270 nan 0.000 0.445 211 A N 0.434 123.372 122.820 0.196 0.000 2.238 211 A HA 0.022 4.338 4.320 -0.006 0.000 0.210 211 A C 1.879 179.558 177.584 0.158 0.000 1.179 211 A CA -0.027 52.133 52.037 0.204 0.000 0.827 211 A CB -0.177 19.005 19.000 0.304 0.000 0.856 211 A HN 0.151 nan 8.150 nan 0.000 0.488 212 R N -0.485 120.100 120.500 0.141 0.000 2.094 212 R HA -0.193 4.143 4.340 -0.006 0.000 0.239 212 R C 1.998 178.382 176.300 0.141 0.000 1.137 212 R CA 1.980 58.128 56.100 0.080 0.000 0.943 212 R CB -0.413 29.817 30.300 -0.117 0.000 0.850 212 R HN 0.456 nan 8.270 nan 0.000 0.433 213 L N 0.436 121.786 121.223 0.212 0.000 1.989 213 L HA -0.149 4.187 4.340 -0.006 0.000 0.211 213 L C 2.260 179.082 176.870 -0.080 0.000 1.071 213 L CA 1.748 56.600 54.840 0.019 0.000 0.749 213 L CB -0.863 40.961 42.059 -0.392 0.000 0.890 213 L HN 0.117 nan 8.230 nan 0.000 0.431 214 V N -0.500 119.374 119.914 -0.067 0.000 2.392 214 V HA -0.274 3.843 4.120 -0.006 0.000 0.249 214 V C 2.464 178.498 176.094 -0.099 0.000 1.059 214 V CA 2.158 64.389 62.300 -0.116 0.000 1.051 214 V CB -0.248 31.540 31.823 -0.058 0.000 0.658 214 V HN 0.525 nan 8.190 nan 0.000 0.455 215 L N -0.477 120.726 121.223 -0.034 0.000 2.156 215 L HA -0.101 4.235 4.340 -0.006 0.000 0.208 215 L C 2.571 179.422 176.870 -0.031 0.000 1.095 215 L CA 1.664 56.485 54.840 -0.031 0.000 0.770 215 L CB -0.565 41.492 42.059 -0.003 0.000 0.914 215 L HN 0.389 nan 8.230 nan 0.000 0.439 216 E N -0.318 119.874 120.200 -0.013 0.000 2.106 216 E HA -0.163 4.183 4.350 -0.006 0.000 0.192 216 E C 2.281 178.858 176.600 -0.038 0.000 0.984 216 E CA 1.041 57.440 56.400 -0.001 0.000 0.806 216 E CB 0.011 29.739 29.700 0.046 0.000 0.750 216 E HN 0.273 nan 8.360 nan 0.000 0.458 217 V N 0.919 120.770 119.914 -0.106 0.000 2.358 217 V HA -0.212 3.905 4.120 -0.006 0.000 0.246 217 V C 2.342 178.357 176.094 -0.132 0.000 1.047 217 V CA 1.178 63.374 62.300 -0.173 0.000 1.035 217 V CB -0.275 31.269 31.823 -0.465 0.000 0.658 217 V HN 0.121 nan 8.190 nan 0.000 0.452 218 V N 0.246 120.084 119.914 -0.127 0.000 2.287 218 V HA -0.277 3.840 4.120 -0.006 0.000 0.248 218 V C 2.313 178.379 176.094 -0.046 0.000 1.053 218 V CA 2.276 64.522 62.300 -0.090 0.000 1.027 218 V CB -0.700 31.075 31.823 -0.080 0.000 0.646 218 V HN 0.565 nan 8.190 nan 0.000 0.447 219 D N 0.236 120.616 120.400 -0.033 0.000 2.144 219 D HA -0.126 4.510 4.640 -0.006 0.000 0.199 219 D C 2.216 178.518 176.300 0.004 0.000 0.984 219 D CA 1.643 55.635 54.000 -0.012 0.000 0.834 219 D CB -0.249 40.547 40.800 -0.006 0.000 0.955 219 D HN 0.458 nan 8.370 nan 0.000 0.465 220 A N 0.840 123.665 122.820 0.008 0.000 1.898 220 A HA -0.132 4.185 4.320 -0.006 0.000 0.216 220 A C 2.490 180.104 177.584 0.051 0.000 1.181 220 A CA 1.992 54.048 52.037 0.032 0.000 0.620 220 A CB -0.756 18.270 19.000 0.043 0.000 0.819 220 A HN 0.236 nan 8.150 nan 0.000 0.442 221 V N -3.142 116.800 119.914 0.045 0.000 2.548 221 V HA -0.186 3.931 4.120 -0.006 0.000 0.249 221 V C 2.248 178.393 176.094 0.085 0.000 1.055 221 V CA 1.666 64.014 62.300 0.080 0.000 1.065 221 V CB -1.649 30.215 31.823 0.070 0.000 0.681 221 V HN 0.521 nan 8.190 nan 0.000 0.462 222 C N 1.269 120.590 119.300 0.036 0.000 2.440 222 C HA -0.105 4.351 4.460 -0.006 0.000 0.278 222 C C 2.820 177.843 174.990 0.055 0.000 1.295 222 C CA 1.698 60.730 59.018 0.023 0.000 1.738 222 C CB -1.639 26.095 27.740 -0.011 0.000 1.987 222 C HN 0.809 nan 8.230 nan 0.000 0.492 223 N N 0.990 119.721 118.700 0.052 0.000 2.142 223 N HA -0.150 4.586 4.740 -0.006 0.000 0.186 223 N C 1.749 177.309 175.510 0.083 0.000 1.023 223 N CA 1.614 54.697 53.050 0.055 0.000 0.852 223 N CB -0.264 38.247 38.487 0.040 0.000 0.998 223 N HN 0.489 nan 8.380 nan 0.000 0.424 224 E N -0.200 120.060 120.200 0.100 0.000 2.051 224 E HA -0.131 4.215 4.350 -0.006 0.000 0.192 224 E C 1.200 177.904 176.600 0.173 0.000 0.991 224 E CA 1.285 57.750 56.400 0.109 0.000 0.799 224 E CB -0.268 29.495 29.700 0.105 0.000 0.748 224 E HN 0.447 nan 8.360 nan 0.000 0.449 225 W N -0.553 120.748 121.300 0.002 0.000 4.432 225 W HA 0.548 5.204 4.660 -0.006 0.000 0.381 225 W C -0.179 176.336 176.519 -0.007 0.000 3.372 225 W CA 0.436 57.780 57.345 -0.001 0.000 1.285 225 W CB 0.026 29.485 29.460 -0.002 0.000 2.109 225 W HN -0.077 nan 8.180 nan 0.000 0.373 226 S N -0.900 114.873 115.700 0.122 0.000 2.535 226 S HA 0.508 4.975 4.470 -0.006 0.000 0.272 226 S C 0.335 174.836 174.600 -0.165 0.000 1.149 226 S CA 0.024 58.184 58.200 -0.066 0.000 0.888 226 S CB 1.153 64.269 63.200 -0.140 0.000 1.110 226 S HN 0.527 nan 8.310 nan 0.000 0.463 227 A N 2.353 125.109 122.820 -0.107 0.000 1.978 227 A HA -0.102 4.214 4.320 -0.006 0.000 0.220 227 A C 1.411 178.896 177.584 -0.165 0.000 1.170 227 A CA 2.219 54.187 52.037 -0.115 0.000 0.636 227 A CB -0.761 18.191 19.000 -0.079 0.000 0.810 227 A HN 0.933 nan 8.150 nan 0.000 0.448 228 D N -1.629 118.660 120.400 -0.185 0.000 2.338 228 D HA -0.041 4.596 4.640 -0.006 0.000 0.239 228 D C 1.209 177.333 176.300 -0.293 0.000 1.095 228 D CA 0.222 54.109 54.000 -0.189 0.000 0.888 228 D CB -0.175 40.539 40.800 -0.143 0.000 0.899 228 D HN 0.314 nan 8.370 nan 0.000 0.525 229 R N -0.145 120.090 120.500 -0.441 0.000 2.476 229 R HA 0.235 4.571 4.340 -0.006 0.000 0.276 229 R C -0.016 175.999 176.300 -0.474 0.000 0.941 229 R CA -0.291 55.403 56.100 -0.676 0.000 1.088 229 R CB 1.077 30.462 30.300 -1.526 0.000 1.216 229 R HN 0.175 nan 8.270 nan 0.000 0.533 230 I N 0.841 121.212 120.570 -0.331 0.000 2.336 230 I HA 0.409 4.576 4.170 -0.006 0.000 0.292 230 I C 0.713 176.586 176.117 -0.405 0.000 0.991 230 I CA -0.679 60.451 61.300 -0.285 0.000 1.227 230 I CB 1.122 39.014 38.000 -0.180 0.000 1.366 230 I HN -0.055 nan 8.210 nan 0.000 0.466 231 G N 6.051 114.489 108.800 -0.603 0.000 2.537 231 G HA2 0.813 4.770 3.960 -0.006 0.000 0.308 231 G HA3 0.813 4.770 3.960 -0.006 0.000 0.308 231 G C -1.424 173.127 174.900 -0.581 0.000 1.237 231 G CA -0.562 43.858 45.100 -1.132 0.000 0.968 231 G HN 0.538 nan 8.290 nan 0.000 0.481 232 I N -0.335 119.988 120.570 -0.412 0.000 2.692 232 I HA 0.596 4.762 4.170 -0.006 0.000 0.293 232 I C -0.888 175.188 176.117 -0.069 0.000 1.200 232 I CA -1.065 60.125 61.300 -0.184 0.000 1.036 232 I CB 2.187 40.088 38.000 -0.164 0.000 1.258 232 I HN 0.506 nan 8.210 nan 0.000 0.421 233 R N 6.733 127.180 120.500 -0.089 0.000 2.393 233 R HA 0.773 5.109 4.340 -0.006 0.000 0.310 233 R C -1.462 174.717 176.300 -0.202 0.000 0.968 233 R CA -0.529 55.470 56.100 -0.168 0.000 0.867 233 R CB 1.697 31.773 30.300 -0.374 0.000 1.124 233 R HN 0.517 nan 8.270 nan 0.000 0.450 234 V N 0.373 120.157 119.914 -0.216 0.000 3.102 234 V HA 0.709 4.825 4.120 -0.006 0.000 0.312 234 V C -0.581 175.344 176.094 -0.280 0.000 1.135 234 V CA -0.742 61.411 62.300 -0.246 0.000 1.022 234 V CB 2.183 33.911 31.823 -0.158 0.000 1.056 234 V HN 0.840 nan 8.190 nan 0.000 0.436 235 S N 0.190 115.644 115.700 -0.410 0.000 2.359 235 S HA 0.465 4.932 4.470 -0.006 0.000 0.148 235 S C -1.890 172.541 174.600 -0.282 0.000 1.610 235 S CA -0.500 57.440 58.200 -0.434 0.000 1.274 235 S CB 1.122 63.710 63.200 -1.019 0.000 1.380 235 S HN 0.785 nan 8.310 nan 0.000 0.380 236 P HA 0.201 nan 4.420 nan 0.000 0.241 236 P C -0.164 177.230 177.300 0.157 0.000 1.191 236 P CA 0.239 63.393 63.100 0.090 0.000 0.771 236 P CB 0.133 31.893 31.700 0.100 0.000 0.929 237 I N 0.101 120.812 120.570 0.234 0.000 2.418 237 I HA 0.543 4.709 4.170 -0.006 0.000 0.287 237 I C 0.989 177.336 176.117 0.383 0.000 1.008 237 I CA -0.096 61.300 61.300 0.160 0.000 1.104 237 I CB 0.601 38.539 38.000 -0.104 0.000 1.264 237 I HN 0.149 nan 8.210 nan 0.000 0.438 238 G N 5.148 114.094 108.800 0.243 0.000 2.549 238 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.404 238 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.404 238 G C -0.674 174.341 174.900 0.192 0.000 1.292 238 G CA -0.920 44.276 45.100 0.161 0.000 0.935 238 G HN 0.551 nan 8.290 nan 0.000 0.512 239 T N 0.600 115.114 114.554 -0.068 0.000 2.797 239 T HA 0.674 5.021 4.350 -0.006 0.000 0.279 239 T C -0.989 173.556 174.700 -0.259 0.000 0.991 239 T CA 0.021 62.114 62.100 -0.011 0.000 0.979 239 T CB 0.971 69.815 68.868 -0.039 0.000 0.943 239 T HN 0.559 nan 8.240 nan 0.000 0.444 240 F N 1.952 121.954 119.950 0.087 0.000 2.539 240 F HA 0.366 4.889 4.527 -0.006 0.000 0.328 240 F C 0.695 176.512 175.800 0.029 0.000 1.148 240 F CA -0.983 57.071 58.000 0.091 0.000 0.940 240 F CB 1.507 40.631 39.000 0.206 0.000 1.194 240 F HN 0.553 nan 8.300 nan 0.000 0.438 241 Q N 2.825 122.705 119.800 0.133 0.000 2.443 241 Q HA -0.342 3.994 4.340 -0.006 0.000 0.337 241 Q C 0.102 176.121 176.000 0.031 0.000 1.401 241 Q CA 0.950 56.795 55.803 0.071 0.000 0.943 241 Q CB -1.486 27.287 28.738 0.059 0.000 1.177 241 Q HN 0.988 nan 8.270 nan 0.000 0.394 242 N N -2.914 115.799 118.700 0.022 0.000 2.778 242 N HA -0.195 4.541 4.740 -0.006 0.000 0.249 242 N C -0.786 174.718 175.510 -0.010 0.000 1.069 242 N CA 0.780 53.831 53.050 0.001 0.000 0.831 242 N CB -0.560 37.922 38.487 -0.008 0.000 1.142 242 N HN 0.237 nan 8.380 nan 0.000 0.573 243 V N 1.696 121.610 119.914 -0.001 0.000 2.311 243 V HA 0.231 4.348 4.120 -0.006 0.000 0.275 243 V C 0.070 176.167 176.094 0.005 0.000 1.022 243 V CA -0.641 61.624 62.300 -0.059 0.000 0.830 243 V CB 1.015 32.727 31.823 -0.185 0.000 1.012 243 V HN 0.182 nan 8.190 nan 0.000 0.452 244 D N 3.443 123.847 120.400 0.006 0.000 2.277 244 D HA 0.169 4.806 4.640 -0.006 0.000 0.250 244 D C 0.450 176.790 176.300 0.066 0.000 1.032 244 D CA -0.895 53.143 54.000 0.064 0.000 0.947 244 D CB 0.913 41.734 40.800 0.035 0.000 1.159 244 D HN 0.215 nan 8.370 nan 0.000 0.460 245 N N 0.033 118.813 118.700 0.133 0.000 2.449 245 N HA 0.214 4.950 4.740 -0.006 0.000 0.191 245 N C 0.775 176.333 175.510 0.079 0.000 1.161 245 N CA 0.750 53.886 53.050 0.143 0.000 0.863 245 N CB 0.152 38.760 38.487 0.202 0.000 0.980 245 N HN 0.789 nan 8.380 nan 0.000 0.458 246 G N 1.746 110.573 108.800 0.046 0.000 2.756 246 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.678 246 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.678 246 G C -1.981 172.927 174.900 0.014 0.000 1.349 246 G CA -0.529 44.586 45.100 0.024 0.000 0.847 246 G HN 0.037 nan 8.290 nan 0.000 0.548 247 P HA 0.027 nan 4.420 nan 0.000 0.237 247 P C 0.529 177.825 177.300 -0.006 0.000 1.178 247 P CA 1.046 64.144 63.100 -0.004 0.000 0.766 247 P CB -0.024 31.672 31.700 -0.005 0.000 0.876 248 N N -0.098 118.602 118.700 -0.000 0.000 2.571 248 N HA 0.032 4.768 4.740 -0.006 0.000 0.298 248 N C 1.107 176.621 175.510 0.007 0.000 1.671 248 N CA -0.281 52.769 53.050 -0.000 0.000 0.900 248 N CB 0.244 38.733 38.487 0.004 0.000 1.365 248 N HN 0.200 nan 8.380 nan 0.000 0.493 249 E N 0.768 120.964 120.200 -0.005 0.000 2.070 249 E HA -0.333 4.013 4.350 -0.006 0.000 0.197 249 E C 1.442 178.026 176.600 -0.027 0.000 1.004 249 E CA 1.194 57.592 56.400 -0.002 0.000 0.805 249 E CB -0.015 29.676 29.700 -0.016 0.000 0.744 249 E HN 0.531 nan 8.360 nan 0.000 0.451 250 E N 1.193 121.332 120.200 -0.101 0.000 2.051 250 E HA -0.224 4.123 4.350 -0.006 0.000 0.192 250 E C 2.161 178.818 176.600 0.095 0.000 0.991 250 E CA 1.290 57.627 56.400 -0.106 0.000 0.799 250 E CB -0.212 29.380 29.700 -0.180 0.000 0.748 250 E HN 0.358 nan 8.360 nan 0.000 0.449 251 A N 1.217 124.077 122.820 0.067 0.000 1.877 251 A HA -0.227 4.089 4.320 -0.006 0.000 0.216 251 A C 1.873 179.536 177.584 0.132 0.000 1.186 251 A CA 1.983 54.078 52.037 0.096 0.000 0.620 251 A CB -0.691 18.343 19.000 0.057 0.000 0.822 251 A HN 0.304 nan 8.150 nan 0.000 0.443 252 D N 0.022 120.488 120.400 0.110 0.000 2.144 252 D HA -0.046 4.590 4.640 -0.006 0.000 0.199 252 D C 2.194 178.614 176.300 0.199 0.000 0.984 252 D CA 1.461 55.549 54.000 0.146 0.000 0.834 252 D CB -0.425 40.438 40.800 0.105 0.000 0.955 252 D HN 0.434 nan 8.370 nan 0.000 0.465 253 A N 0.608 123.531 122.820 0.173 0.000 1.877 253 A HA -0.119 4.197 4.320 -0.006 0.000 0.216 253 A C 2.357 180.044 177.584 0.171 0.000 1.186 253 A CA 0.930 53.079 52.037 0.187 0.000 0.620 253 A CB -0.784 18.374 19.000 0.263 0.000 0.822 253 A HN 0.220 nan 8.150 nan 0.000 0.443 254 L N -1.928 119.409 121.223 0.191 0.000 2.131 254 L HA -0.184 4.152 4.340 -0.006 0.000 0.210 254 L C 2.591 179.526 176.870 0.109 0.000 1.092 254 L CA 1.659 56.574 54.840 0.124 0.000 0.759 254 L CB -0.702 41.435 42.059 0.130 0.000 0.903 254 L HN 0.622 nan 8.230 nan 0.000 0.435 255 Y N 0.939 121.275 120.300 0.060 0.000 2.114 255 Y HA -0.304 4.242 4.550 -0.007 0.000 0.284 255 Y C 2.391 178.321 175.900 0.049 0.000 1.143 255 Y CA 1.763 59.892 58.100 0.049 0.000 1.135 255 Y CB -0.344 38.142 38.460 0.044 0.000 0.980 255 Y HN 0.042 nan 8.280 nan 0.000 0.499 256 L N 0.601 121.779 121.223 -0.075 0.000 2.012 256 L HA -0.197 4.139 4.340 -0.006 0.000 0.210 256 L C 2.258 179.048 176.870 -0.132 0.000 1.073 256 L CA 1.916 56.671 54.840 -0.142 0.000 0.748 256 L CB -0.947 41.136 42.059 0.040 0.000 0.891 256 L HN 0.409 nan 8.230 nan 0.000 0.431 257 I N -0.558 119.980 120.570 -0.053 0.000 2.226 257 I HA -0.296 3.871 4.170 -0.006 0.000 0.245 257 I C 2.449 178.586 176.117 0.033 0.000 1.100 257 I CA 1.495 62.787 61.300 -0.013 0.000 1.374 257 I CB -0.405 37.586 38.000 -0.015 0.000 1.057 257 I HN 0.377 nan 8.210 nan 0.000 0.413 258 E N 0.392 120.571 120.200 -0.035 0.000 2.077 258 E HA -0.218 4.128 4.350 -0.006 0.000 0.193 258 E C 2.129 178.688 176.600 -0.069 0.000 0.989 258 E CA 0.947 57.331 56.400 -0.026 0.000 0.800 258 E CB 0.020 29.691 29.700 -0.049 0.000 0.746 258 E HN 0.395 nan 8.360 nan 0.000 0.452 259 E N 0.609 120.685 120.200 -0.206 0.000 2.072 259 E HA -0.145 4.202 4.350 -0.006 0.000 0.191 259 E C 2.275 178.831 176.600 -0.072 0.000 0.985 259 E CA 0.647 56.928 56.400 -0.198 0.000 0.801 259 E CB -0.159 29.326 29.700 -0.358 0.000 0.750 259 E HN 0.313 nan 8.360 nan 0.000 0.452 260 L N 0.438 121.649 121.223 -0.020 0.000 2.083 260 L HA -0.149 4.188 4.340 -0.006 0.000 0.209 260 L C 2.523 179.485 176.870 0.155 0.000 1.083 260 L CA 1.116 55.999 54.840 0.071 0.000 0.752 260 L CB -0.544 41.573 42.059 0.096 0.000 0.899 260 L HN 0.051 nan 8.230 nan 0.000 0.433 261 A N 0.088 123.020 122.820 0.188 0.000 1.972 261 A HA -0.211 4.106 4.320 -0.006 0.000 0.219 261 A C 2.275 179.839 177.584 -0.034 0.000 1.169 261 A CA 1.513 53.584 52.037 0.057 0.000 0.635 261 A CB -0.348 18.727 19.000 0.124 0.000 0.810 261 A HN 0.346 nan 8.150 nan 0.000 0.446 262 K N -0.906 119.482 120.400 -0.020 0.000 2.209 262 K HA -0.110 4.206 4.320 -0.006 0.000 0.204 262 K C 1.834 178.400 176.600 -0.056 0.000 1.048 262 K CA 1.274 57.530 56.287 -0.052 0.000 0.940 262 K CB -0.082 32.392 32.500 -0.043 0.000 0.729 262 K HN 0.221 nan 8.250 nan 0.000 0.451 263 R N -0.299 120.178 120.500 -0.038 0.000 2.299 263 R HA 0.054 4.390 4.340 -0.006 0.000 0.197 263 R C 0.798 177.064 176.300 -0.057 0.000 0.971 263 R CA 0.613 56.688 56.100 -0.040 0.000 1.030 263 R CB -0.032 30.253 30.300 -0.026 0.000 0.932 263 R HN 0.331 nan 8.270 nan 0.000 0.477 264 G N 1.893 110.643 108.800 -0.083 0.000 2.323 264 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.292 264 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.292 264 G C 0.315 175.162 174.900 -0.088 0.000 1.040 264 G CA 0.569 45.597 45.100 -0.120 0.000 0.942 264 G HN 0.474 nan 8.290 nan 0.000 0.506 265 I N -3.161 117.391 120.570 -0.030 0.000 3.004 265 I HA 0.617 4.784 4.170 -0.006 0.000 0.287 265 I C 1.661 177.795 176.117 0.028 0.000 1.144 265 I CA -0.295 60.998 61.300 -0.011 0.000 1.353 265 I CB 0.427 38.434 38.000 0.012 0.000 1.417 265 I HN 0.151 nan 8.210 nan 0.000 0.602 266 A N 3.225 126.025 122.820 -0.033 0.000 1.908 266 A HA -0.034 4.282 4.320 -0.006 0.000 0.218 266 A C 0.676 178.411 177.584 0.252 0.000 1.181 266 A CA 1.985 54.043 52.037 0.035 0.000 0.627 266 A CB -0.684 18.293 19.000 -0.038 0.000 0.818 266 A HN 0.970 nan 8.150 nan 0.000 0.445 267 Y N -4.788 115.617 120.300 0.175 0.000 2.677 267 Y HA 0.623 5.170 4.550 -0.006 0.000 0.334 267 Y C -1.519 174.362 175.900 -0.033 0.000 1.196 267 Y CA -2.387 55.828 58.100 0.192 0.000 1.059 267 Y CB 0.557 39.059 38.460 0.070 0.000 1.315 267 Y HN 0.143 nan 8.280 nan 0.000 0.455 268 L N 3.176 124.387 121.223 -0.019 0.000 2.319 268 L HA 0.512 4.848 4.340 -0.006 0.000 0.281 268 L C -1.359 175.509 176.870 -0.004 0.000 1.005 268 L CA -0.347 54.255 54.840 -0.396 0.000 0.828 268 L CB 1.039 42.348 42.059 -1.249 0.000 1.227 268 L HN 0.924 nan 8.230 nan 0.000 0.415 269 H N 6.332 125.406 119.070 0.007 0.000 2.581 269 H HA 0.454 5.006 4.556 -0.006 0.000 0.308 269 H C -0.942 174.333 175.328 -0.087 0.000 1.040 269 H CA -1.056 54.973 56.048 -0.031 0.000 1.231 269 H CB 0.911 30.712 29.762 0.065 0.000 1.396 269 H HN 0.513 nan 8.280 nan 0.000 0.467 270 M N 4.117 123.815 119.600 0.164 0.000 2.063 270 M HA 0.078 4.554 4.480 -0.006 0.000 0.348 270 M C 0.097 176.427 176.300 0.051 0.000 1.180 270 M CA -0.207 55.142 55.300 0.081 0.000 1.059 270 M CB 0.954 33.630 32.600 0.127 0.000 1.544 270 M HN 0.433 nan 8.290 nan 0.000 0.447 271 S N 2.882 118.567 115.700 -0.025 0.000 2.400 271 S HA 0.180 4.646 4.470 -0.006 0.000 0.295 271 S C 1.001 175.709 174.600 0.180 0.000 1.113 271 S CA -0.353 57.878 58.200 0.053 0.000 1.064 271 S CB 0.254 63.510 63.200 0.093 0.000 0.990 271 S HN 0.667 nan 8.310 nan 0.000 0.502 272 E N 2.669 122.937 120.200 0.115 0.000 2.285 272 E HA 0.026 4.372 4.350 -0.006 0.000 0.194 272 E C 0.661 177.448 176.600 0.312 0.000 0.997 272 E CA 0.403 56.817 56.400 0.022 0.000 0.845 272 E CB 0.327 29.769 29.700 -0.431 0.000 0.782 272 E HN 0.592 nan 8.360 nan 0.000 0.491 273 T N -0.589 114.185 114.554 0.365 0.000 2.840 273 T HA 0.045 4.391 4.350 -0.006 0.000 0.317 273 T C -1.832 173.038 174.700 0.284 0.000 1.401 273 T CA -1.015 61.252 62.100 0.280 0.000 1.028 273 T CB 1.788 70.720 68.868 0.108 0.000 1.317 273 T HN -0.071 nan 8.240 nan 0.000 0.495 274 D N 1.664 121.980 120.400 -0.139 0.000 2.344 274 D HA 0.177 4.814 4.640 -0.006 0.000 0.244 274 D C 1.559 177.856 176.300 -0.005 0.000 1.134 274 D CA -0.304 53.614 54.000 -0.135 0.000 0.930 274 D CB 1.028 41.551 40.800 -0.462 0.000 1.175 274 D HN 0.581 nan 8.370 nan 0.000 0.437 275 L N 1.986 123.234 121.223 0.043 0.000 2.191 275 L HA -0.162 4.175 4.340 -0.006 0.000 0.212 275 L C 2.295 179.193 176.870 0.047 0.000 1.103 275 L CA 1.128 56.013 54.840 0.075 0.000 0.769 275 L CB -0.350 41.780 42.059 0.117 0.000 0.908 275 L HN 0.420 nan 8.230 nan 0.000 0.438 276 A N -0.190 122.634 122.820 0.006 0.000 2.235 276 A HA 0.389 4.705 4.320 -0.006 0.000 0.208 276 A C 1.206 178.776 177.584 -0.023 0.000 1.172 276 A CA 0.762 52.796 52.037 -0.005 0.000 0.786 276 A CB -0.484 18.503 19.000 -0.021 0.000 0.804 276 A HN 0.485 nan 8.150 nan 0.000 0.479 277 G N -3.055 105.726 108.800 -0.032 0.000 2.603 277 G HA2 0.494 4.450 3.960 -0.006 0.000 0.686 277 G HA3 0.494 4.450 3.960 -0.006 0.000 0.686 277 G C -0.049 174.811 174.900 -0.066 0.000 1.286 277 G CA -0.496 44.587 45.100 -0.028 0.000 0.871 277 G HN 2.074 nan 8.290 nan 0.000 0.568 278 G N -0.937 107.845 108.800 -0.029 0.000 2.387 278 G HA2 0.636 4.592 3.960 -0.006 0.000 0.294 278 G HA3 0.636 4.592 3.960 -0.006 0.000 0.294 278 G C -0.809 174.107 174.900 0.026 0.000 1.509 278 G CA -0.377 44.708 45.100 -0.025 0.000 0.806 278 G HN 0.758 nan 8.290 nan 0.000 0.546 279 K N 1.882 122.305 120.400 0.037 0.000 2.447 279 K HA 0.246 4.563 4.320 -0.006 0.000 0.281 279 K C -1.829 174.842 176.600 0.118 0.000 1.031 279 K CA -0.679 55.640 56.287 0.054 0.000 1.019 279 K CB 0.599 33.117 32.500 0.031 0.000 0.918 279 K HN 0.344 nan 8.250 nan 0.000 0.476 280 P HA -0.044 nan 4.420 nan 0.000 0.271 280 P C -0.821 176.634 177.300 0.260 0.000 1.218 280 P CA -0.110 63.078 63.100 0.146 0.000 0.780 280 P CB 0.379 32.120 31.700 0.069 0.000 0.901 281 Y N 0.841 121.189 120.300 0.080 0.000 2.610 281 Y HA 0.017 4.563 4.550 -0.007 0.000 0.332 281 Y C 1.697 177.671 175.900 0.124 0.000 1.201 281 Y CA -0.282 57.905 58.100 0.144 0.000 1.465 281 Y CB -0.107 38.502 38.460 0.248 0.000 1.283 281 Y HN 0.338 nan 8.280 nan 0.000 0.563 282 S N 1.585 117.428 115.700 0.238 0.000 2.580 282 S HA 0.115 4.581 4.470 -0.006 0.000 0.274 282 S C 1.080 175.798 174.600 0.197 0.000 1.329 282 S CA -0.626 57.674 58.200 0.166 0.000 1.036 282 S CB 1.090 64.355 63.200 0.109 0.000 0.919 282 S HN 0.794 nan 8.310 nan 0.000 0.515 283 E N 1.691 121.969 120.200 0.129 0.000 2.204 283 E HA -0.126 4.220 4.350 -0.006 0.000 0.195 283 E C 2.096 178.752 176.600 0.094 0.000 0.990 283 E CA 1.085 57.547 56.400 0.103 0.000 0.821 283 E CB -0.394 29.344 29.700 0.064 0.000 0.750 283 E HN 0.873 nan 8.360 nan 0.000 0.477 284 A N 0.396 123.277 122.820 0.102 0.000 1.898 284 A HA -0.168 4.148 4.320 -0.006 0.000 0.216 284 A C 1.905 179.562 177.584 0.120 0.000 1.181 284 A CA 0.996 53.087 52.037 0.090 0.000 0.620 284 A CB -0.661 18.390 19.000 0.084 0.000 0.819 284 A HN 0.445 nan 8.150 nan 0.000 0.442 285 F N 0.850 120.799 119.950 -0.002 0.000 2.146 285 F HA -0.102 4.421 4.527 -0.007 0.000 0.298 285 F C 2.339 178.142 175.800 0.005 0.000 1.096 285 F CA 1.593 59.574 58.000 -0.032 0.000 1.275 285 F CB -0.338 38.593 39.000 -0.116 0.000 1.008 285 F HN 0.109 nan 8.300 nan 0.000 0.480 286 R N -0.162 120.335 120.500 -0.005 0.000 2.105 286 R HA -0.183 4.154 4.340 -0.006 0.000 0.239 286 R C 2.249 178.482 176.300 -0.111 0.000 1.135 286 R CA 1.531 57.594 56.100 -0.061 0.000 0.967 286 R CB -0.506 29.849 30.300 0.093 0.000 0.861 286 R HN 0.401 nan 8.270 nan 0.000 0.442 287 Q N 0.842 120.608 119.800 -0.056 0.000 2.050 287 Q HA -0.140 4.196 4.340 -0.006 0.000 0.202 287 Q C 1.953 177.898 176.000 -0.091 0.000 0.980 287 Q CA 1.470 57.242 55.803 -0.051 0.000 0.840 287 Q CB -0.084 28.646 28.738 -0.013 0.000 0.898 287 Q HN 0.376 nan 8.270 nan 0.000 0.424 288 K N 0.038 120.369 120.400 -0.114 0.000 2.057 288 K HA -0.095 4.221 4.320 -0.006 0.000 0.207 288 K C 2.231 178.718 176.600 -0.189 0.000 1.049 288 K CA 1.279 57.494 56.287 -0.120 0.000 0.931 288 K CB -0.127 32.329 32.500 -0.073 0.000 0.714 288 K HN -0.015 nan 8.250 nan 0.000 0.440 289 V N 1.464 121.177 119.914 -0.336 0.000 2.261 289 V HA -0.220 3.896 4.120 -0.006 0.000 0.246 289 V C 2.422 178.429 176.094 -0.145 0.000 1.047 289 V CA 1.472 63.592 62.300 -0.299 0.000 1.015 289 V CB -0.477 31.092 31.823 -0.424 0.000 0.642 289 V HN 0.282 nan 8.190 nan 0.000 0.446 290 R N 1.062 121.485 120.500 -0.127 0.000 2.113 290 R HA -0.227 4.110 4.340 -0.006 0.000 0.244 290 R C 2.327 178.555 176.300 -0.120 0.000 1.142 290 R CA 2.454 58.505 56.100 -0.080 0.000 0.953 290 R CB -0.720 29.541 30.300 -0.066 0.000 0.860 290 R HN 0.860 nan 8.270 nan 0.000 0.438 291 E N -0.683 119.439 120.200 -0.130 0.000 2.347 291 E HA -0.129 4.217 4.350 -0.006 0.000 0.196 291 E C 1.674 178.116 176.600 -0.265 0.000 1.008 291 E CA 0.721 57.021 56.400 -0.166 0.000 0.852 291 E CB -0.140 29.505 29.700 -0.092 0.000 0.783 291 E HN 0.283 nan 8.360 nan 0.000 0.505 292 R N -0.636 119.746 120.500 -0.196 0.000 2.254 292 R HA 0.171 4.507 4.340 -0.006 0.000 0.195 292 R C -0.246 175.958 176.300 -0.160 0.000 0.957 292 R CA 0.116 56.124 56.100 -0.153 0.000 1.024 292 R CB 0.283 30.557 30.300 -0.043 0.000 0.952 292 R HN 0.082 nan 8.270 nan 0.000 0.484 293 F N 0.957 120.711 119.950 -0.327 0.000 2.403 293 F HA 0.235 4.759 4.527 -0.006 0.000 0.355 293 F C 0.017 175.665 175.800 -0.253 0.000 1.119 293 F CA -1.173 56.711 58.000 -0.193 0.000 1.007 293 F CB 0.905 39.848 39.000 -0.096 0.000 1.194 293 F HN -0.009 nan 8.300 nan 0.000 0.443 294 H N 3.025 121.821 119.070 -0.458 0.000 2.536 294 H HA 0.334 4.886 4.556 -0.006 0.000 0.276 294 H C 1.017 176.128 175.328 -0.362 0.000 1.019 294 H CA 0.211 56.073 56.048 -0.311 0.000 1.159 294 H CB -0.197 29.419 29.762 -0.243 0.000 1.373 294 H HN 0.592 nan 8.280 nan 0.000 0.584 295 G N -0.396 108.084 108.800 -0.533 0.000 2.938 295 G HA2 0.412 4.368 3.960 -0.006 0.000 0.258 295 G HA3 0.412 4.368 3.960 -0.006 0.000 0.258 295 G C -0.707 174.313 174.900 0.201 0.000 1.356 295 G CA -0.736 44.239 45.100 -0.209 0.000 1.052 295 G HN 0.101 nan 8.290 nan 0.000 0.550 296 V N 0.478 120.551 119.914 0.266 0.000 2.599 296 V HA 0.160 4.276 4.120 -0.006 0.000 0.300 296 V C 0.132 176.381 176.094 0.259 0.000 1.034 296 V CA 0.582 63.008 62.300 0.212 0.000 1.115 296 V CB 0.566 32.484 31.823 0.158 0.000 0.934 296 V HN 0.342 nan 8.190 nan 0.000 0.485 297 I N 6.213 126.831 120.570 0.080 0.000 2.406 297 I HA 0.468 4.634 4.170 -0.006 0.000 0.290 297 I C -0.383 175.631 176.117 -0.171 0.000 0.999 297 I CA -0.361 60.926 61.300 -0.022 0.000 1.124 297 I CB 1.738 39.732 38.000 -0.009 0.000 1.289 297 I HN 0.425 nan 8.210 nan 0.000 0.441 298 I N 5.255 125.674 120.570 -0.251 0.000 2.354 298 I HA 0.440 4.607 4.170 -0.006 0.000 0.292 298 I C 0.637 176.551 176.117 -0.339 0.000 0.989 298 I CA -0.365 60.662 61.300 -0.455 0.000 1.188 298 I CB 1.701 39.239 38.000 -0.771 0.000 1.342 298 I HN 0.587 nan 8.210 nan 0.000 0.457 299 G N 4.345 112.872 108.800 -0.455 0.000 2.389 299 G HA2 0.796 4.753 3.960 -0.006 0.000 0.328 299 G HA3 0.796 4.753 3.960 -0.006 0.000 0.328 299 G C -1.021 173.427 174.900 -0.752 0.000 1.133 299 G CA -0.385 44.448 45.100 -0.444 0.000 0.891 299 G HN 0.798 nan 8.290 nan 0.000 0.485 300 A N -0.139 122.454 122.820 -0.378 0.000 2.594 300 A HA 0.970 5.286 4.320 -0.006 0.000 0.295 300 A C -0.081 177.579 177.584 0.126 0.000 1.071 300 A CA -0.074 51.820 52.037 -0.238 0.000 0.685 300 A CB 1.575 20.599 19.000 0.041 0.000 1.285 300 A HN 2.528 nan 8.150 nan 0.000 0.405 301 G N -0.162 108.771 108.800 0.222 0.000 2.673 301 G HA2 0.564 4.521 3.960 -0.006 0.000 0.566 301 G HA3 0.564 4.521 3.960 -0.006 0.000 0.566 301 G C 0.611 175.661 174.900 0.250 0.000 1.170 301 G CA 0.858 46.100 45.100 0.236 0.000 1.242 301 G HN 2.643 nan 8.290 nan 0.000 0.568 302 A N 0.069 123.017 122.820 0.213 0.000 2.832 302 A HA -0.172 4.145 4.320 -0.006 0.000 0.280 302 A C 0.642 178.333 177.584 0.178 0.000 1.464 302 A CA 1.708 53.847 52.037 0.169 0.000 0.804 302 A CB -2.123 16.932 19.000 0.092 0.000 1.020 302 A HN 2.020 nan 8.150 nan 0.000 0.563 303 Y N 0.326 120.669 120.300 0.073 0.000 2.357 303 Y HA 0.474 5.020 4.550 -0.006 0.000 0.340 303 Y C 1.510 177.567 175.900 0.262 0.000 1.260 303 Y CA 1.053 59.199 58.100 0.076 0.000 1.425 303 Y CB 0.797 39.185 38.460 -0.119 0.000 1.326 303 Y HN 0.700 nan 8.280 nan 0.000 0.580 304 T N -2.079 112.687 114.554 0.354 0.000 2.916 304 T HA 0.642 4.988 4.350 -0.006 0.000 0.292 304 T C 0.717 175.620 174.700 0.338 0.000 1.064 304 T CA -0.440 61.831 62.100 0.287 0.000 1.011 304 T CB 1.588 70.521 68.868 0.109 0.000 1.152 304 T HN 0.655 nan 8.240 nan 0.000 0.510 305 A N 0.715 123.666 122.820 0.220 0.000 1.940 305 A HA -0.062 4.254 4.320 -0.006 0.000 0.219 305 A C 2.025 179.686 177.584 0.128 0.000 1.176 305 A CA 1.838 53.992 52.037 0.194 0.000 0.631 305 A CB -1.053 17.992 19.000 0.076 0.000 0.814 305 A HN 0.893 nan 8.150 nan 0.000 0.446 306 E N -0.073 120.179 120.200 0.087 0.000 2.051 306 E HA -0.174 4.173 4.350 -0.006 0.000 0.192 306 E C 1.986 178.610 176.600 0.040 0.000 0.991 306 E CA 1.607 58.037 56.400 0.050 0.000 0.799 306 E CB -0.271 29.448 29.700 0.031 0.000 0.748 306 E HN 0.708 nan 8.360 nan 0.000 0.449 307 K N 0.221 120.642 120.400 0.035 0.000 2.057 307 K HA -0.100 4.216 4.320 -0.006 0.000 0.207 307 K C 2.047 178.678 176.600 0.051 0.000 1.049 307 K CA 1.253 57.524 56.287 -0.028 0.000 0.931 307 K CB -0.145 32.245 32.500 -0.183 0.000 0.714 307 K HN 0.145 nan 8.250 nan 0.000 0.440 308 A N 1.539 124.463 122.820 0.174 0.000 1.877 308 A HA -0.168 4.148 4.320 -0.006 0.000 0.216 308 A C 1.938 179.542 177.584 0.034 0.000 1.186 308 A CA 1.554 53.686 52.037 0.157 0.000 0.620 308 A CB -0.487 18.576 19.000 0.105 0.000 0.822 308 A HN 0.341 nan 8.150 nan 0.000 0.443 309 E N -0.048 120.163 120.200 0.018 0.000 2.085 309 E HA -0.234 4.113 4.350 -0.006 0.000 0.194 309 E C 1.707 178.304 176.600 -0.005 0.000 0.994 309 E CA 1.642 58.034 56.400 -0.013 0.000 0.801 309 E CB -0.466 29.234 29.700 0.000 0.000 0.743 309 E HN 0.755 nan 8.360 nan 0.000 0.453 310 D N 0.432 120.836 120.400 0.007 0.000 2.084 310 D HA -0.123 4.514 4.640 -0.006 0.000 0.194 310 D C 2.138 178.439 176.300 0.002 0.000 0.990 310 D CA 1.013 55.014 54.000 0.002 0.000 0.826 310 D CB -0.100 40.698 40.800 -0.003 0.000 0.971 310 D HN 0.065 nan 8.370 nan 0.000 0.453 311 L N 0.050 121.280 121.223 0.012 0.000 2.141 311 L HA -0.050 4.286 4.340 -0.006 0.000 0.209 311 L C 2.484 179.351 176.870 -0.005 0.000 1.094 311 L CA 0.473 55.323 54.840 0.017 0.000 0.763 311 L CB -0.290 41.804 42.059 0.057 0.000 0.908 311 L HN 0.204 nan 8.230 nan 0.000 0.437 312 I N -0.188 120.369 120.570 -0.023 0.000 2.286 312 I HA -0.155 4.011 4.170 -0.006 0.000 0.245 312 I C 2.582 178.677 176.117 -0.037 0.000 1.104 312 I CA 1.304 62.572 61.300 -0.052 0.000 1.397 312 I CB -0.683 37.265 38.000 -0.087 0.000 1.072 312 I HN 0.242 nan 8.210 nan 0.000 0.417 313 G N 0.764 109.549 108.800 -0.025 0.000 2.422 313 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.218 313 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.218 313 G C 1.638 176.531 174.900 -0.011 0.000 1.140 313 G CA 0.355 45.446 45.100 -0.016 0.000 0.775 313 G HN 0.323 nan 8.290 nan 0.000 0.545 314 K N 0.045 120.440 120.400 -0.008 0.000 2.487 314 K HA 0.207 4.523 4.320 -0.006 0.000 0.192 314 K C 1.565 178.159 176.600 -0.009 0.000 1.027 314 K CA 0.338 56.622 56.287 -0.005 0.000 1.054 314 K CB 0.136 32.637 32.500 0.002 0.000 0.824 314 K HN 0.290 nan 8.250 nan 0.000 0.510 315 G N 1.533 110.323 108.800 -0.015 0.000 2.198 315 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.260 315 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.260 315 G C 0.557 175.446 174.900 -0.019 0.000 1.025 315 G CA 0.182 45.271 45.100 -0.020 0.000 0.769 315 G HN 0.283 nan 8.290 nan 0.000 0.507 316 L N -0.684 120.530 121.223 -0.015 0.000 2.298 316 L HA 0.415 4.751 4.340 -0.006 0.000 0.209 316 L C 1.676 178.536 176.870 -0.017 0.000 1.084 316 L CA 1.110 55.944 54.840 -0.010 0.000 0.816 316 L CB -0.107 41.958 42.059 0.010 0.000 0.967 316 L HN 0.626 nan 8.230 nan 0.000 0.460 317 I N -5.693 114.857 120.570 -0.033 0.000 3.174 317 I HA 0.371 4.537 4.170 -0.006 0.000 0.313 317 I C -0.537 175.518 176.117 -0.104 0.000 1.155 317 I CA -0.774 60.484 61.300 -0.069 0.000 0.977 317 I CB 2.212 40.158 38.000 -0.090 0.000 1.248 317 I HN -0.204 nan 8.210 nan 0.000 0.453 318 D N 1.705 122.014 120.400 -0.152 0.000 2.422 318 D HA 0.393 5.029 4.640 -0.006 0.000 0.218 318 D C 0.458 176.572 176.300 -0.309 0.000 1.047 318 D CA 0.550 54.445 54.000 -0.175 0.000 0.885 318 D CB 1.628 42.358 40.800 -0.117 0.000 1.035 318 D HN 0.681 nan 8.370 nan 0.000 0.502 319 A N 0.359 122.903 122.820 -0.460 0.000 2.602 319 A HA 0.594 4.910 4.320 -0.006 0.000 0.290 319 A C -1.667 175.456 177.584 -0.769 0.000 1.114 319 A CA -0.588 50.996 52.037 -0.755 0.000 0.683 319 A CB 2.156 20.323 19.000 -1.389 0.000 1.281 319 A HN -0.066 nan 8.150 nan 0.000 0.416 320 V N -0.093 119.302 119.914 -0.865 0.000 2.735 320 V HA 0.817 4.933 4.120 -0.006 0.000 0.310 320 V C -0.261 175.316 176.094 -0.861 0.000 1.061 320 V CA 0.055 61.793 62.300 -0.938 0.000 0.913 320 V CB 1.618 32.845 31.823 -0.993 0.000 1.005 320 V HN 2.006 nan 8.190 nan 0.000 0.428 321 A N 6.269 128.637 122.820 -0.752 0.000 2.271 321 A HA 0.840 5.157 4.320 -0.006 0.000 0.317 321 A C -1.101 176.269 177.584 -0.358 0.000 1.245 321 A CA -0.347 51.475 52.037 -0.359 0.000 0.857 321 A CB 0.373 19.276 19.000 -0.161 0.000 1.175 321 A HN 0.722 nan 8.150 nan 0.000 0.512 322 F N 1.923 121.935 119.950 0.103 0.000 2.420 322 F HA 0.545 5.069 4.527 -0.006 0.000 0.342 322 F C 1.303 177.207 175.800 0.173 0.000 1.113 322 F CA 0.429 58.505 58.000 0.126 0.000 1.059 322 F CB 2.140 41.205 39.000 0.108 0.000 1.128 322 F HN 0.663 nan 8.300 nan 0.000 0.475 323 G N 2.453 111.420 108.800 0.278 0.000 2.726 323 G HA2 0.012 3.968 3.960 -0.006 0.000 0.221 323 G HA3 0.012 3.968 3.960 -0.006 0.000 0.221 323 G C 1.470 176.419 174.900 0.082 0.000 1.327 323 G CA -0.166 45.029 45.100 0.159 0.000 0.884 323 G HN 0.529 nan 8.290 nan 0.000 0.581 324 R N 0.604 121.118 120.500 0.025 0.000 2.127 324 R HA -0.034 4.302 4.340 -0.006 0.000 0.238 324 R C 2.026 178.295 176.300 -0.051 0.000 1.134 324 R CA 1.440 57.499 56.100 -0.068 0.000 0.975 324 R CB -0.144 30.176 30.300 0.033 0.000 0.865 324 R HN 0.250 nan 8.270 nan 0.000 0.447 325 D N -0.522 119.871 120.400 -0.011 0.000 2.219 325 D HA -0.157 4.480 4.640 -0.006 0.000 0.205 325 D C 1.390 177.557 176.300 -0.221 0.000 0.970 325 D CA 1.165 55.081 54.000 -0.141 0.000 0.851 325 D CB -0.060 40.595 40.800 -0.241 0.000 0.943 325 D HN 0.218 nan 8.370 nan 0.000 0.488 326 Y N 0.823 121.072 120.300 -0.086 0.000 2.395 326 Y HA 0.055 4.602 4.550 -0.006 0.000 0.293 326 Y C 2.272 178.061 175.900 -0.185 0.000 1.123 326 Y CA 0.166 58.201 58.100 -0.108 0.000 1.227 326 Y CB -0.138 38.302 38.460 -0.033 0.000 1.012 326 Y HN -0.064 nan 8.280 nan 0.000 0.552 327 I N -0.955 119.581 120.570 -0.057 0.000 2.179 327 I HA -0.325 3.841 4.170 -0.006 0.000 0.242 327 I C 2.291 178.101 176.117 -0.511 0.000 1.088 327 I CA 1.553 62.763 61.300 -0.150 0.000 1.357 327 I CB -0.425 37.402 38.000 -0.288 0.000 1.051 327 I HN 0.161 nan 8.210 nan 0.000 0.409 328 A N -0.321 122.094 122.820 -0.675 0.000 2.178 328 A HA 0.084 4.400 4.320 -0.006 0.000 0.211 328 A C 0.585 177.839 177.584 -0.550 0.000 1.157 328 A CA 0.366 51.681 52.037 -1.202 0.000 0.780 328 A CB -0.115 18.515 19.000 -0.617 0.000 0.828 328 A HN 0.392 nan 8.150 nan 0.000 0.476 329 N N 0.253 118.757 118.700 -0.326 0.000 2.609 329 N HA 0.178 4.915 4.740 -0.006 0.000 0.268 329 N C -2.578 172.840 175.510 -0.153 0.000 1.106 329 N CA -1.050 51.878 53.050 -0.203 0.000 0.823 329 N CB 1.916 40.251 38.487 -0.253 0.000 1.263 329 N HN 0.049 nan 8.380 nan 0.000 0.533 330 P HA -0.134 nan 4.420 nan 0.000 0.216 330 P C 0.215 177.544 177.300 0.048 0.000 1.150 330 P CA 1.493 64.605 63.100 0.020 0.000 0.837 330 P CB 0.209 31.913 31.700 0.005 0.000 0.786 331 D N -0.416 119.973 120.400 -0.019 0.000 2.894 331 D HA 0.030 4.666 4.640 -0.006 0.000 0.248 331 D C 1.401 177.646 176.300 -0.092 0.000 1.291 331 D CA -0.656 53.334 54.000 -0.018 0.000 0.840 331 D CB -0.502 40.289 40.800 -0.015 0.000 1.044 331 D HN -0.029 nan 8.370 nan 0.000 0.484 332 L N 0.360 121.443 121.223 -0.232 0.000 2.081 332 L HA -0.203 4.134 4.340 -0.006 0.000 0.212 332 L C 1.939 178.702 176.870 -0.177 0.000 1.080 332 L CA 1.463 56.078 54.840 -0.375 0.000 0.754 332 L CB -0.334 41.181 42.059 -0.908 0.000 0.893 332 L HN 0.057 nan 8.230 nan 0.000 0.433 333 V N -0.049 119.850 119.914 -0.025 0.000 2.255 333 V HA -0.356 3.760 4.120 -0.006 0.000 0.247 333 V C 2.785 178.911 176.094 0.053 0.000 1.051 333 V CA 1.897 64.280 62.300 0.139 0.000 1.018 333 V CB -1.415 30.531 31.823 0.204 0.000 0.641 333 V HN 0.632 nan 8.190 nan 0.000 0.445 334 A N -0.238 122.571 122.820 -0.018 0.000 1.908 334 A HA -0.256 4.060 4.320 -0.006 0.000 0.218 334 A C 2.349 179.875 177.584 -0.096 0.000 1.181 334 A CA 2.068 54.059 52.037 -0.077 0.000 0.627 334 A CB -0.536 18.432 19.000 -0.053 0.000 0.818 334 A HN 0.536 nan 8.150 nan 0.000 0.445 335 R N -0.601 119.850 120.500 -0.082 0.000 2.081 335 R HA -0.029 4.308 4.340 -0.006 0.000 0.235 335 R C 2.049 178.305 176.300 -0.073 0.000 1.131 335 R CA 1.487 57.535 56.100 -0.086 0.000 0.960 335 R CB -0.473 29.764 30.300 -0.106 0.000 0.856 335 R HN 0.517 nan 8.270 nan 0.000 0.436 336 L N 0.194 121.393 121.223 -0.040 0.000 2.109 336 L HA -0.159 4.178 4.340 -0.006 0.000 0.207 336 L C 2.708 179.625 176.870 0.079 0.000 1.086 336 L CA 1.212 56.088 54.840 0.060 0.000 0.760 336 L CB -0.388 41.767 42.059 0.160 0.000 0.910 336 L HN 0.275 nan 8.230 nan 0.000 0.437 337 Q N 0.527 120.215 119.800 -0.186 0.000 2.119 337 Q HA -0.173 4.164 4.340 -0.006 0.000 0.201 337 Q C 1.883 177.703 176.000 -0.301 0.000 0.972 337 Q CA 1.352 56.757 55.803 -0.664 0.000 0.847 337 Q CB 0.249 28.354 28.738 -1.055 0.000 0.903 337 Q HN 0.371 nan 8.270 nan 0.000 0.433 338 K N -0.347 119.942 120.400 -0.184 0.000 2.393 338 K HA 0.035 4.351 4.320 -0.006 0.000 0.193 338 K C -0.220 176.338 176.600 -0.071 0.000 1.026 338 K CA 0.096 56.313 56.287 -0.116 0.000 1.064 338 K CB 0.657 33.099 32.500 -0.096 0.000 0.833 338 K HN -0.029 nan 8.250 nan 0.000 0.521 339 K N -0.494 119.874 120.400 -0.053 0.000 3.117 339 K HA -0.172 4.144 4.320 -0.006 0.000 0.269 339 K C -0.307 176.272 176.600 -0.034 0.000 1.098 339 K CA 0.821 57.091 56.287 -0.029 0.000 0.785 339 K CB -2.561 29.929 32.500 -0.017 0.000 1.242 339 K HN 0.344 nan 8.250 nan 0.000 0.491 340 A N 0.609 123.402 122.820 -0.045 0.000 2.272 340 A HA 0.382 4.698 4.320 -0.006 0.000 0.275 340 A C 0.557 178.116 177.584 -0.041 0.000 1.096 340 A CA -0.298 51.714 52.037 -0.041 0.000 0.822 340 A CB 0.412 19.384 19.000 -0.046 0.000 1.088 340 A HN 0.278 nan 8.150 nan 0.000 0.495 341 E N -0.439 119.742 120.200 -0.032 0.000 2.392 341 E HA 0.390 4.736 4.350 -0.006 0.000 0.259 341 E C -0.799 175.778 176.600 -0.039 0.000 1.108 341 E CA -0.088 56.294 56.400 -0.029 0.000 0.916 341 E CB 0.554 30.245 29.700 -0.016 0.000 0.989 341 E HN 0.478 nan 8.360 nan 0.000 0.432 342 L N 1.751 122.950 121.223 -0.040 0.000 2.334 342 L HA 0.329 4.665 4.340 -0.006 0.000 0.272 342 L C 0.286 177.149 176.870 -0.012 0.000 1.020 342 L CA -1.147 53.662 54.840 -0.051 0.000 0.812 342 L CB 0.900 42.910 42.059 -0.082 0.000 1.264 342 L HN 0.398 nan 8.230 nan 0.000 0.439 343 N N 2.081 120.784 118.700 0.004 0.000 2.508 343 N HA 0.202 4.938 4.740 -0.006 0.000 0.264 343 N C -2.280 173.284 175.510 0.091 0.000 1.216 343 N CA -0.866 52.230 53.050 0.077 0.000 0.943 343 N CB 0.342 38.932 38.487 0.172 0.000 1.113 343 N HN 0.374 nan 8.380 nan 0.000 0.447 344 P HA 0.083 nan 4.420 nan 0.000 0.275 344 P C -0.710 176.721 177.300 0.218 0.000 1.228 344 P CA -0.105 63.069 63.100 0.123 0.000 0.786 344 P CB 0.906 32.663 31.700 0.094 0.000 0.927 345 Q N 1.401 121.309 119.800 0.181 0.000 2.259 345 Q HA 0.334 4.670 4.340 -0.006 0.000 0.246 345 Q C 0.124 176.253 176.000 0.216 0.000 0.920 345 Q CA -0.207 55.756 55.803 0.266 0.000 0.895 345 Q CB 1.134 30.026 28.738 0.258 0.000 1.220 345 Q HN 0.319 nan 8.270 nan 0.000 0.439 346 R N 2.676 123.344 120.500 0.280 0.000 2.477 346 R HA 0.196 4.532 4.340 -0.006 0.000 0.285 346 R C -2.059 174.075 176.300 -0.276 0.000 1.415 346 R CA -1.606 54.523 56.100 0.047 0.000 1.446 346 R CB 0.779 31.130 30.300 0.084 0.000 1.110 346 R HN 0.463 nan 8.270 nan 0.000 0.590 347 P HA -0.275 nan 4.420 nan 0.000 0.217 347 P C 1.078 177.928 177.300 -0.750 0.000 1.148 347 P CA 1.184 63.416 63.100 -1.447 0.000 0.828 347 P CB 0.264 31.518 31.700 -0.744 0.000 0.783 348 E N 0.132 120.138 120.200 -0.324 0.000 2.267 348 E HA -0.136 4.210 4.350 -0.006 0.000 0.197 348 E C 0.881 177.450 176.600 -0.051 0.000 0.998 348 E CA 1.675 57.997 56.400 -0.129 0.000 0.830 348 E CB -0.853 28.805 29.700 -0.069 0.000 0.751 348 E HN 0.344 nan 8.360 nan 0.000 0.491 349 S N -0.724 114.952 115.700 -0.040 0.000 2.602 349 S HA 0.203 4.669 4.470 -0.006 0.000 0.240 349 S C 1.057 175.781 174.600 0.207 0.000 0.992 349 S CA -0.691 57.556 58.200 0.079 0.000 0.971 349 S CB -0.277 62.972 63.200 0.083 0.000 0.855 349 S HN -0.014 nan 8.310 nan 0.000 0.481 350 F N 1.895 121.810 119.950 -0.059 0.000 2.146 350 F HA 0.200 4.723 4.527 -0.007 0.000 0.298 350 F C 0.435 176.023 175.800 -0.354 0.000 1.096 350 F CA -0.341 57.510 58.000 -0.248 0.000 1.275 350 F CB -0.749 37.968 39.000 -0.471 0.000 1.008 350 F HN 0.259 nan 8.300 nan 0.000 0.480 351 Y N -0.359 120.083 120.300 0.237 0.000 2.331 351 Y HA 0.537 5.084 4.550 -0.005 0.000 0.338 351 Y C 0.867 176.797 175.900 0.051 0.000 0.992 351 Y CA -0.807 57.365 58.100 0.122 0.000 1.121 351 Y CB 0.790 39.338 38.460 0.147 0.000 1.184 351 Y HN 0.277 nan 8.280 nan 0.000 0.469 352 G N 1.128 110.015 108.800 0.145 0.000 2.750 352 G HA2 0.316 4.272 3.960 -0.006 0.000 0.228 352 G HA3 0.316 4.272 3.960 -0.006 0.000 0.228 352 G C 0.224 175.107 174.900 -0.027 0.000 1.367 352 G CA -0.148 44.977 45.100 0.043 0.000 0.871 352 G HN 1.838 nan 8.290 nan 0.000 0.560 353 G N -2.049 106.730 108.800 -0.034 0.000 2.499 353 G HA2 0.506 4.462 3.960 -0.006 0.000 0.232 353 G HA3 0.506 4.462 3.960 -0.006 0.000 0.232 353 G C 1.199 176.044 174.900 -0.092 0.000 1.251 353 G CA 1.083 46.155 45.100 -0.045 0.000 0.917 353 G HN 2.716 nan 8.290 nan 0.000 0.580 354 G N -2.431 106.324 108.800 -0.074 0.000 3.340 354 G HA2 0.742 4.698 3.960 -0.006 0.000 0.176 354 G HA3 0.742 4.698 3.960 -0.006 0.000 0.176 354 G C 1.416 176.305 174.900 -0.019 0.000 1.103 354 G CA 1.465 46.523 45.100 -0.071 0.000 0.779 354 G HN 1.959 nan 8.290 nan 0.000 0.673 355 A N -0.558 122.291 122.820 0.050 0.000 1.972 355 A HA 0.122 4.438 4.320 -0.006 0.000 0.219 355 A C 1.270 178.920 177.584 0.109 0.000 1.169 355 A CA 1.608 53.721 52.037 0.127 0.000 0.635 355 A CB -0.594 18.457 19.000 0.085 0.000 0.810 355 A HN 0.565 nan 8.150 nan 0.000 0.446 356 E N -0.490 119.737 120.200 0.044 0.000 2.417 356 E HA 0.326 4.672 4.350 -0.006 0.000 0.261 356 E C 0.996 177.611 176.600 0.026 0.000 1.000 356 E CA 0.508 56.912 56.400 0.006 0.000 0.919 356 E CB -0.144 29.549 29.700 -0.013 0.000 0.955 356 E HN 0.746 nan 8.360 nan 0.000 0.455 357 G N 3.426 112.198 108.800 -0.046 0.000 2.143 357 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.248 357 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.248 357 G C -0.020 175.070 174.900 0.318 0.000 0.991 357 G CA 0.621 45.725 45.100 0.008 0.000 0.689 357 G HN 0.661 nan 8.290 nan 0.000 0.522 358 Y N -0.083 120.271 120.300 0.091 0.000 3.011 358 Y HA 0.239 4.785 4.550 -0.006 0.000 0.231 358 Y C 2.446 178.493 175.900 0.245 0.000 0.983 358 Y CA 2.078 60.253 58.100 0.124 0.000 1.429 358 Y CB 0.152 38.585 38.460 -0.045 0.000 1.491 358 Y HN 0.444 nan 8.280 nan 0.000 0.444 359 T N -2.009 112.636 114.554 0.152 0.000 3.085 359 T HA 0.138 4.484 4.350 -0.006 0.000 0.264 359 T C 0.349 175.097 174.700 0.080 0.000 1.019 359 T CA 0.403 62.546 62.100 0.071 0.000 0.910 359 T CB -0.127 68.772 68.868 0.051 0.000 1.059 359 T HN 0.395 nan 8.240 nan 0.000 0.542 360 D N -0.057 120.372 120.400 0.049 0.000 2.342 360 D HA 0.034 4.671 4.640 -0.006 0.000 0.221 360 D C -0.551 175.714 176.300 -0.058 0.000 1.101 360 D CA -0.615 53.371 54.000 -0.024 0.000 0.837 360 D CB -0.641 40.114 40.800 -0.075 0.000 0.938 360 D HN 0.393 nan 8.370 nan 0.000 0.508 361 Y N 2.385 122.711 120.300 0.043 0.000 2.452 361 Y HA 0.295 4.841 4.550 -0.006 0.000 0.348 361 Y C -1.737 174.173 175.900 0.015 0.000 0.985 361 Y CA -2.173 55.948 58.100 0.035 0.000 1.214 361 Y CB 0.851 39.339 38.460 0.046 0.000 1.136 361 Y HN -0.045 nan 8.280 nan 0.000 0.523 362 P HA 0.130 nan 4.420 nan 0.000 0.274 362 P C -0.495 176.842 177.300 0.062 0.000 1.231 362 P CA -0.205 62.942 63.100 0.079 0.000 0.790 362 P CB 1.470 33.200 31.700 0.049 0.000 0.951 363 S N 0.549 116.270 115.700 0.036 0.000 2.713 363 S HA 0.401 4.867 4.470 -0.006 0.000 0.283 363 S C 0.731 175.336 174.600 0.008 0.000 1.161 363 S CA -0.723 57.486 58.200 0.016 0.000 0.999 363 S CB 0.300 63.506 63.200 0.011 0.000 1.039 363 S HN 0.312 nan 8.310 nan 0.000 0.548 364 L N 0.000 121.220 121.223 -0.005 0.000 2.949 364 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 364 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 364 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502