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 1qm6_1_A DATA FIRST_RESID 1 DATA SEQUENCE WDGKIDGTGT HAMIVTQGVS ILENDLSKNE PESVRKNLEI LKENMHELQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDTDNNFSK DNSWYLAYSI PDTGESQIRK DATA SEQUENCE FSALARYEWQ RGNYKQATFY LGEAMHYFGD IDTPYHPANV TAVDSAGHVK DATA SEQUENCE FETFAEERKE QYKINTAGCK TNEAFYTDIL KNKDFNAWSK EYARGFAKTG DATA SEQUENCE KSIYYSHASM SHSWDDWDYA AKVTLANSQK GTAGYIYRFL HDVSEGNDPS DATA SEQUENCE VGKNVKELVA YISTSGEKDA GTDDYMYFGI KTKDGKTQEW EMDNPGNDFM DATA SEQUENCE TGSKDTYTFK LKDENLKIDD IQNMWIRKRK YTAFSDAYKP ENIKIIANGK DATA SEQUENCE VVVDKDINEW ISGNSTYNIK 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.467 176.519 -0.086 0.000 1.175 1 W CA 0.000 57.229 57.345 -0.193 0.000 1.226 1 W CB 0.000 29.091 29.460 -0.615 0.000 1.126 2 D N 0.328 120.777 120.400 0.082 0.000 2.329 2 D HA 0.666 5.306 4.640 -0.000 0.000 0.246 2 D C 0.049 176.375 176.300 0.042 0.000 1.111 2 D CA 0.534 54.361 54.000 -0.287 0.000 0.941 2 D CB 1.581 42.216 40.800 -0.275 0.000 1.169 2 D HN 0.603 nan 8.370 nan 0.000 0.441 3 G N 1.063 109.913 108.800 0.084 0.000 2.601 3 G HA2 0.480 4.440 3.960 -0.000 0.000 0.291 3 G HA3 0.480 4.440 3.960 -0.000 0.000 0.291 3 G C -1.469 173.649 174.900 0.364 0.000 1.456 3 G CA -0.675 44.597 45.100 0.286 0.000 0.804 3 G HN 0.295 nan 8.290 nan 0.000 0.499 4 K N 0.457 121.005 120.400 0.246 0.000 2.385 4 K HA 0.426 4.746 4.320 -0.000 0.000 0.248 4 K C 1.042 177.585 176.600 -0.094 0.000 0.955 4 K CA -1.027 55.306 56.287 0.078 0.000 0.816 4 K CB 2.796 35.308 32.500 0.019 0.000 1.250 4 K HN 0.431 nan 8.250 nan 0.000 0.434 5 I N 1.499 121.739 120.570 -0.551 0.000 2.530 5 I HA -0.277 3.893 4.170 -0.000 0.000 0.257 5 I C 0.990 177.054 176.117 -0.089 0.000 1.179 5 I CA 1.726 62.795 61.300 -0.384 0.000 1.440 5 I CB 0.192 37.853 38.000 -0.566 0.000 1.087 5 I HN 0.595 nan 8.210 nan 0.000 0.440 6 D N 0.316 120.676 120.400 -0.066 0.000 2.324 6 D HA 0.046 4.686 4.640 -0.000 0.000 0.235 6 D C 1.362 177.689 176.300 0.045 0.000 1.095 6 D CA 0.713 54.720 54.000 0.012 0.000 0.871 6 D CB -0.362 40.451 40.800 0.022 0.000 0.906 6 D HN 0.386 nan 8.370 nan 0.000 0.522 7 G N 0.075 108.890 108.800 0.026 0.000 2.137 7 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.237 7 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.237 7 G C 0.338 175.273 174.900 0.058 0.000 1.002 7 G CA 0.553 45.666 45.100 0.022 0.000 0.702 7 G HN 0.815 nan 8.290 nan 0.000 0.515 8 T N -2.572 112.019 114.554 0.061 0.000 2.927 8 T HA 1.019 5.369 4.350 -0.000 0.000 0.286 8 T C 0.693 175.432 174.700 0.066 0.000 1.040 8 T CA 0.267 62.401 62.100 0.057 0.000 1.010 8 T CB 2.623 71.516 68.868 0.040 0.000 1.177 8 T HN 2.307 nan 8.240 nan 0.000 0.546 9 G N 0.011 108.835 108.800 0.041 0.000 2.498 9 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.651 9 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.651 9 G C 0.493 175.399 174.900 0.010 0.000 1.284 9 G CA 0.035 45.154 45.100 0.033 0.000 0.950 9 G HN 0.963 nan 8.290 nan 0.000 0.511 10 T N 0.203 114.737 114.554 -0.033 0.000 2.653 10 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 10 T C 1.929 176.536 174.700 -0.154 0.000 1.035 10 T CA 2.230 64.244 62.100 -0.143 0.000 1.154 10 T CB -0.417 68.329 68.868 -0.204 0.000 0.862 10 T HN 0.564 nan 8.240 nan 0.000 0.441 11 H N 0.758 119.833 119.070 0.009 0.000 2.352 11 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 11 H C 2.566 177.904 175.328 0.017 0.000 1.097 11 H CA 1.636 57.707 56.048 0.039 0.000 1.311 11 H CB -0.499 29.348 29.762 0.143 0.000 1.377 11 H HN 0.424 nan 8.280 nan 0.000 0.504 12 A N 1.077 123.981 122.820 0.140 0.000 1.929 12 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 12 A C 2.530 180.134 177.584 0.035 0.000 1.176 12 A CA 1.279 53.364 52.037 0.080 0.000 0.628 12 A CB -0.457 18.585 19.000 0.070 0.000 0.816 12 A HN 0.282 nan 8.150 nan 0.000 0.444 13 M N 0.255 119.852 119.600 -0.005 0.000 2.086 13 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 13 M C 1.942 178.218 176.300 -0.040 0.000 1.067 13 M CA 1.827 57.106 55.300 -0.035 0.000 1.116 13 M CB -0.838 31.716 32.600 -0.077 0.000 1.348 13 M HN 0.430 nan 8.290 nan 0.000 0.407 14 I N -0.649 119.877 120.570 -0.074 0.000 2.163 14 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 14 I C 2.461 178.593 176.117 0.026 0.000 1.085 14 I CA 1.172 62.436 61.300 -0.060 0.000 1.347 14 I CB -0.673 37.263 38.000 -0.107 0.000 1.044 14 I HN 0.127 nan 8.210 nan 0.000 0.408 15 V N 0.387 120.332 119.914 0.052 0.000 2.427 15 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 15 V C 2.454 178.584 176.094 0.060 0.000 1.051 15 V CA 2.452 64.794 62.300 0.070 0.000 1.048 15 V CB -0.343 31.520 31.823 0.068 0.000 0.666 15 V HN 0.486 nan 8.190 nan 0.000 0.456 16 T N -0.651 113.931 114.554 0.046 0.000 2.777 16 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 16 T C 1.871 176.598 174.700 0.045 0.000 1.040 16 T CA 1.283 63.410 62.100 0.045 0.000 1.141 16 T CB -0.205 68.683 68.868 0.033 0.000 0.868 16 T HN 0.404 nan 8.240 nan 0.000 0.444 17 Q N 0.539 120.360 119.800 0.035 0.000 2.167 17 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 17 Q C 2.685 178.726 176.000 0.069 0.000 0.970 17 Q CA 1.243 57.069 55.803 0.039 0.000 0.855 17 Q CB -0.970 27.779 28.738 0.018 0.000 0.911 17 Q HN 0.608 nan 8.270 nan 0.000 0.438 18 G N 0.418 109.268 108.800 0.084 0.000 2.442 18 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 18 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 18 G C 1.595 176.572 174.900 0.128 0.000 1.141 18 G CA 1.027 46.202 45.100 0.123 0.000 0.763 18 G HN 0.281 nan 8.290 nan 0.000 0.554 19 V N 0.799 120.773 119.914 0.101 0.000 2.379 19 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 19 V C 3.081 179.227 176.094 0.085 0.000 1.044 19 V CA 2.062 64.420 62.300 0.097 0.000 1.036 19 V CB -0.407 31.466 31.823 0.083 0.000 0.664 19 V HN 0.361 nan 8.190 nan 0.000 0.453 20 S N 0.146 115.888 115.700 0.071 0.000 2.370 20 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 20 S C 1.903 176.545 174.600 0.070 0.000 1.033 20 S CA 1.758 59.994 58.200 0.059 0.000 1.011 20 S CB -0.393 62.834 63.200 0.045 0.000 0.852 20 S HN 0.483 nan 8.310 nan 0.000 0.457 21 I N 0.866 121.490 120.570 0.091 0.000 2.151 21 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 21 I C 2.168 178.358 176.117 0.121 0.000 1.080 21 I CA 1.009 62.380 61.300 0.118 0.000 1.339 21 I CB -0.318 37.776 38.000 0.157 0.000 1.039 21 I HN 0.225 nan 8.210 nan 0.000 0.409 22 L N 0.324 121.622 121.223 0.126 0.000 2.046 22 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 22 L C 2.517 179.414 176.870 0.046 0.000 1.077 22 L CA 1.759 56.651 54.840 0.087 0.000 0.747 22 L CB -0.944 41.194 42.059 0.133 0.000 0.896 22 L HN 0.212 nan 8.230 nan 0.000 0.432 23 E N -0.317 119.916 120.200 0.055 0.000 2.118 23 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 23 E C 1.714 178.330 176.600 0.027 0.000 0.992 23 E CA 1.123 57.546 56.400 0.039 0.000 0.804 23 E CB -0.226 29.498 29.700 0.040 0.000 0.741 23 E HN 0.586 nan 8.360 nan 0.000 0.458 24 N N 0.466 119.185 118.700 0.033 0.000 2.409 24 N HA -0.047 4.693 4.740 -0.000 0.000 0.174 24 N C 0.999 176.520 175.510 0.020 0.000 1.037 24 N CA 0.499 53.566 53.050 0.028 0.000 0.898 24 N CB 0.173 38.682 38.487 0.036 0.000 1.010 24 N HN 0.106 nan 8.380 nan 0.000 0.445 25 D N 0.599 121.005 120.400 0.010 0.000 2.305 25 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 25 D C 0.529 176.752 176.300 -0.128 0.000 0.974 25 D CA -0.110 53.874 54.000 -0.027 0.000 0.871 25 D CB 0.095 40.907 40.800 0.019 0.000 0.947 25 D HN 0.056 nan 8.370 nan 0.000 0.516 26 L N 2.383 123.534 121.223 -0.120 0.000 2.700 26 L HA -0.039 4.301 4.340 -0.000 0.000 0.272 26 L C 0.864 177.705 176.870 -0.047 0.000 1.176 26 L CA -0.002 54.781 54.840 -0.095 0.000 0.961 26 L CB -0.107 41.941 42.059 -0.019 0.000 1.249 26 L HN -0.080 nan 8.230 nan 0.000 0.487 27 S N 3.867 119.540 115.700 -0.045 0.000 2.596 27 S HA 0.133 4.603 4.470 -0.000 0.000 0.260 27 S C 1.118 175.721 174.600 0.005 0.000 1.336 27 S CA -0.205 57.989 58.200 -0.011 0.000 0.993 27 S CB 0.637 63.837 63.200 -0.001 0.000 0.923 27 S HN 0.683 nan 8.310 nan 0.000 0.567 28 K N 1.115 121.520 120.400 0.008 0.000 2.155 28 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 28 K C 1.563 178.170 176.600 0.010 0.000 1.052 28 K CA 1.357 57.649 56.287 0.008 0.000 0.948 28 K CB -0.371 32.133 32.500 0.007 0.000 0.728 28 K HN 0.820 nan 8.250 nan 0.000 0.448 29 N N 1.056 119.766 118.700 0.015 0.000 2.421 29 N HA -0.041 4.699 4.740 -0.000 0.000 0.201 29 N C -0.448 175.077 175.510 0.025 0.000 1.198 29 N CA 0.126 53.186 53.050 0.017 0.000 0.838 29 N CB 0.253 38.750 38.487 0.018 0.000 1.011 29 N HN 0.033 nan 8.380 nan 0.000 0.463 30 E N 2.227 122.446 120.200 0.031 0.000 2.392 30 E HA 0.203 4.553 4.350 -0.000 0.000 0.264 30 E C -2.093 174.503 176.600 -0.008 0.000 1.024 30 E CA -1.578 54.847 56.400 0.042 0.000 0.903 30 E CB 0.618 30.352 29.700 0.056 0.000 0.963 30 E HN 0.211 nan 8.360 nan 0.000 0.432 31 P HA -0.048 nan 4.420 nan 0.000 0.266 31 P C 0.735 177.985 177.300 -0.084 0.000 1.195 31 P CA 0.244 63.300 63.100 -0.072 0.000 0.768 31 P CB 0.571 32.199 31.700 -0.119 0.000 0.838 32 E N 1.818 121.984 120.200 -0.058 0.000 2.085 32 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 32 E C 1.557 178.120 176.600 -0.063 0.000 0.994 32 E CA 1.940 58.311 56.400 -0.048 0.000 0.801 32 E CB -0.112 29.569 29.700 -0.032 0.000 0.743 32 E HN 0.540 nan 8.360 nan 0.000 0.453 33 S N 0.029 115.681 115.700 -0.080 0.000 2.374 33 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 33 S C 2.135 176.663 174.600 -0.121 0.000 1.037 33 S CA 1.470 59.620 58.200 -0.083 0.000 1.024 33 S CB -0.769 62.374 63.200 -0.094 0.000 0.861 33 S HN 0.156 nan 8.310 nan 0.000 0.456 34 V N 2.180 121.966 119.914 -0.213 0.000 2.343 34 V HA -0.134 3.985 4.120 -0.000 0.000 0.247 34 V C 2.922 178.938 176.094 -0.131 0.000 1.051 34 V CA 2.141 64.274 62.300 -0.278 0.000 1.036 34 V CB -0.762 30.774 31.823 -0.478 0.000 0.654 34 V HN 0.464 nan 8.190 nan 0.000 0.451 35 R N -0.129 120.318 120.500 -0.087 0.000 2.075 35 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 35 R C 2.376 178.667 176.300 -0.015 0.000 1.126 35 R CA 1.505 57.584 56.100 -0.035 0.000 0.963 35 R CB -0.105 30.178 30.300 -0.027 0.000 0.858 35 R HN 0.435 nan 8.270 nan 0.000 0.435 36 K N -0.311 120.077 120.400 -0.019 0.000 2.167 36 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 36 K C 1.668 178.285 176.600 0.028 0.000 1.052 36 K CA 0.780 57.065 56.287 -0.004 0.000 0.956 36 K CB 0.040 32.532 32.500 -0.013 0.000 0.735 36 K HN 0.192 nan 8.250 nan 0.000 0.451 37 N N 1.261 119.995 118.700 0.057 0.000 2.270 37 N HA -0.125 4.615 4.740 -0.000 0.000 0.181 37 N C 1.734 177.357 175.510 0.188 0.000 1.016 37 N CA 0.650 53.823 53.050 0.204 0.000 0.870 37 N CB -0.035 38.540 38.487 0.147 0.000 0.979 37 N HN 0.086 nan 8.380 nan 0.000 0.431 38 L N 1.843 123.112 121.223 0.077 0.000 2.083 38 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 38 L C 2.041 178.967 176.870 0.092 0.000 1.083 38 L CA 1.754 56.645 54.840 0.084 0.000 0.752 38 L CB -0.517 41.573 42.059 0.051 0.000 0.899 38 L HN -0.050 nan 8.230 nan 0.000 0.433 39 E N 0.085 120.320 120.200 0.060 0.000 2.110 39 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 39 E C 2.248 178.869 176.600 0.035 0.000 0.988 39 E CA 1.565 57.987 56.400 0.036 0.000 0.804 39 E CB -0.230 29.475 29.700 0.009 0.000 0.745 39 E HN 0.643 nan 8.360 nan 0.000 0.458 40 I N 0.239 120.831 120.570 0.037 0.000 2.394 40 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 40 I C 2.332 178.508 176.117 0.099 0.000 1.136 40 I CA 0.358 61.638 61.300 -0.034 0.000 1.425 40 I CB -0.162 37.685 38.000 -0.255 0.000 1.079 40 I HN 0.112 nan 8.210 nan 0.000 0.425 41 L N 1.141 122.513 121.223 0.249 0.000 2.027 41 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 41 L C 2.450 179.407 176.870 0.146 0.000 1.074 41 L CA 1.857 56.855 54.840 0.265 0.000 0.745 41 L CB -0.716 41.489 42.059 0.244 0.000 0.898 41 L HN 0.081 nan 8.230 nan 0.000 0.433 42 K N -0.510 119.954 120.400 0.107 0.000 2.147 42 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 42 K C 1.785 178.423 176.600 0.062 0.000 1.049 42 K CA 1.604 57.937 56.287 0.076 0.000 0.936 42 K CB -0.003 32.532 32.500 0.059 0.000 0.722 42 K HN 0.444 nan 8.250 nan 0.000 0.446 43 E N -0.184 120.046 120.200 0.050 0.000 2.358 43 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 43 E C 0.608 177.238 176.600 0.050 0.000 1.010 43 E CA 0.364 56.783 56.400 0.033 0.000 0.856 43 E CB 0.189 29.890 29.700 0.002 0.000 0.795 43 E HN 0.287 nan 8.360 nan 0.000 0.504 44 N N 0.393 119.138 118.700 0.075 0.000 2.273 44 N HA 0.052 4.792 4.740 -0.000 0.000 0.231 44 N C 1.020 176.597 175.510 0.113 0.000 1.134 44 N CA -0.043 53.065 53.050 0.096 0.000 0.856 44 N CB 0.503 39.056 38.487 0.111 0.000 1.068 44 N HN 0.109 nan 8.380 nan 0.000 0.510 45 M N 0.697 120.361 119.600 0.107 0.000 2.089 45 M HA -0.234 4.246 4.480 -0.000 0.000 0.257 45 M C 2.006 178.383 176.300 0.128 0.000 1.071 45 M CA 1.828 57.191 55.300 0.105 0.000 1.096 45 M CB -0.738 31.918 32.600 0.093 0.000 1.330 45 M HN 0.302 nan 8.290 nan 0.000 0.403 46 H N -0.725 118.370 119.070 0.043 0.000 2.319 46 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 46 H C 1.745 177.112 175.328 0.065 0.000 1.092 46 H CA 1.813 57.887 56.048 0.043 0.000 1.302 46 H CB 0.178 29.958 29.762 0.030 0.000 1.373 46 H HN 0.400 nan 8.280 nan 0.000 0.497 47 E N 0.655 120.876 120.200 0.035 0.000 2.110 47 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 47 E C 2.424 179.047 176.600 0.038 0.000 0.988 47 E CA 0.401 56.830 56.400 0.048 0.000 0.804 47 E CB -0.359 29.407 29.700 0.109 0.000 0.745 47 E HN 0.363 nan 8.360 nan 0.000 0.458 48 L N 1.504 122.743 121.223 0.028 0.000 2.046 48 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 48 L C 2.179 179.020 176.870 -0.049 0.000 1.077 48 L CA 1.750 56.584 54.840 -0.010 0.000 0.747 48 L CB -0.373 41.703 42.059 0.029 0.000 0.896 48 L HN 0.075 nan 8.230 nan 0.000 0.432 49 Q N -0.983 118.799 119.800 -0.030 0.000 2.119 49 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 49 Q C 2.307 178.263 176.000 -0.074 0.000 0.972 49 Q CA 1.579 57.365 55.803 -0.028 0.000 0.847 49 Q CB -0.234 28.511 28.738 0.011 0.000 0.903 49 Q HN 0.511 nan 8.270 nan 0.000 0.433 50 L N -0.085 121.059 121.223 -0.132 0.000 2.093 50 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 50 L C 2.382 179.145 176.870 -0.178 0.000 1.085 50 L CA 1.094 55.891 54.840 -0.072 0.000 0.755 50 L CB -0.676 41.383 42.059 0.001 0.000 0.904 50 L HN 0.340 nan 8.230 nan 0.000 0.435 51 G N -0.433 108.085 108.800 -0.470 0.000 2.408 51 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 51 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 51 G C 1.779 176.376 174.900 -0.505 0.000 1.150 51 G CA 0.906 45.406 45.100 -1.001 0.000 0.776 51 G HN 0.492 nan 8.290 nan 0.000 0.542 52 S N 0.585 116.138 115.700 -0.245 0.000 2.442 52 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 52 S C 2.151 176.712 174.600 -0.065 0.000 1.007 52 S CA 2.165 60.313 58.200 -0.086 0.000 0.965 52 S CB -0.574 62.657 63.200 0.052 0.000 0.773 52 S HN 0.540 nan 8.310 nan 0.000 0.504 53 T N -3.701 110.814 114.554 -0.066 0.000 2.990 53 T HA 0.205 4.555 4.350 -0.000 0.000 0.249 53 T C 1.445 176.118 174.700 -0.045 0.000 1.039 53 T CA 0.039 62.151 62.100 0.020 0.000 1.036 53 T CB -0.730 68.239 68.868 0.168 0.000 0.994 53 T HN 0.269 nan 8.240 nan 0.000 0.489 54 Y N 3.602 123.761 120.300 -0.235 0.000 2.193 54 Y HA 0.037 4.587 4.550 -0.000 0.000 0.285 54 Y C -1.091 174.676 175.900 -0.222 0.000 1.166 54 Y CA 0.938 58.959 58.100 -0.132 0.000 1.181 54 Y CB -1.203 37.195 38.460 -0.104 0.000 0.976 54 Y HN 0.244 nan 8.280 nan 0.000 0.520 55 P HA -0.108 nan 4.420 nan 0.000 0.223 55 P C 0.640 177.673 177.300 -0.445 0.000 1.144 55 P CA 1.943 64.659 63.100 -0.639 0.000 0.783 55 P CB 0.014 31.047 31.700 -1.112 0.000 0.771 56 D N -3.083 117.019 120.400 -0.496 0.000 2.339 56 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 56 D C 0.493 176.249 176.300 -0.908 0.000 1.050 56 D CA 0.661 54.310 54.000 -0.586 0.000 0.856 56 D CB -0.053 40.387 40.800 -0.599 0.000 0.922 56 D HN 0.312 nan 8.370 nan 0.000 0.518 57 Y N -0.371 119.753 120.300 -0.293 0.000 2.610 57 Y HA 0.132 4.681 4.550 -0.000 0.000 0.254 57 Y C 0.381 176.049 175.900 -0.386 0.000 1.110 57 Y CA -0.945 57.002 58.100 -0.254 0.000 1.238 57 Y CB 0.552 38.922 38.460 -0.149 0.000 1.322 57 Y HN -0.248 nan 8.280 nan 0.000 0.547 58 D N 2.214 122.306 120.400 -0.514 0.000 2.426 58 D HA -0.014 4.626 4.640 -0.000 0.000 0.261 58 D C 0.554 176.759 176.300 -0.159 0.000 1.245 58 D CA 0.607 54.292 54.000 -0.526 0.000 0.917 58 D CB 0.815 41.373 40.800 -0.404 0.000 1.123 58 D HN 0.369 nan 8.370 nan 0.000 0.508 59 K N 2.313 122.682 120.400 -0.052 0.000 2.374 59 K HA 0.103 4.423 4.320 -0.000 0.000 0.196 59 K C 0.121 176.729 176.600 0.012 0.000 1.023 59 K CA -0.096 56.194 56.287 0.006 0.000 1.103 59 K CB 0.464 32.990 32.500 0.044 0.000 0.848 59 K HN 0.206 nan 8.250 nan 0.000 0.528 60 N N 1.109 119.821 118.700 0.020 0.000 2.761 60 N HA 0.180 4.920 4.740 -0.000 0.000 0.317 60 N C -0.444 175.006 175.510 -0.100 0.000 1.546 60 N CA -0.011 53.035 53.050 -0.006 0.000 1.015 60 N CB 1.269 39.787 38.487 0.053 0.000 1.343 60 N HN 0.144 nan 8.380 nan 0.000 0.504 61 A N -0.101 122.622 122.820 -0.162 0.000 2.834 61 A HA 0.445 4.765 4.320 -0.000 0.000 0.205 61 A C -0.197 177.037 177.584 -0.584 0.000 1.761 61 A CA 0.053 51.856 52.037 -0.390 0.000 1.709 61 A CB 0.055 18.972 19.000 -0.140 0.000 1.488 61 A HN 0.210 nan 8.150 nan 0.000 0.457 62 Y N 0.097 120.383 120.300 -0.023 0.000 2.641 62 Y HA 0.304 4.854 4.550 -0.000 0.000 0.248 62 Y C -0.021 175.877 175.900 -0.004 0.000 1.170 62 Y CA -0.243 57.842 58.100 -0.025 0.000 1.201 62 Y CB 0.731 39.169 38.460 -0.038 0.000 1.232 62 Y HN 0.524 nan 8.280 nan 0.000 0.537 63 D N 1.478 121.939 120.400 0.101 0.000 2.705 63 D HA -0.184 4.456 4.640 -0.000 0.000 0.240 63 D C -0.863 175.490 176.300 0.089 0.000 1.137 63 D CA 0.767 54.812 54.000 0.076 0.000 0.677 63 D CB -0.916 39.920 40.800 0.061 0.000 1.049 63 D HN 0.362 nan 8.370 nan 0.000 0.427 64 L N 0.118 121.403 121.223 0.104 0.000 2.279 64 L HA 0.450 4.790 4.340 -0.000 0.000 0.262 64 L C 0.144 177.088 176.870 0.125 0.000 1.019 64 L CA -1.230 53.671 54.840 0.102 0.000 0.823 64 L CB 1.098 43.216 42.059 0.098 0.000 1.358 64 L HN -0.061 nan 8.230 nan 0.000 0.432 65 Y N 1.498 121.768 120.300 -0.050 0.000 2.402 65 Y HA 0.179 4.729 4.550 -0.000 0.000 0.333 65 Y C 0.241 176.048 175.900 -0.155 0.000 1.076 65 Y CA -0.599 57.443 58.100 -0.097 0.000 1.299 65 Y CB 0.699 39.109 38.460 -0.084 0.000 1.197 65 Y HN 0.448 nan 8.280 nan 0.000 0.517 66 Q N 3.948 123.485 119.800 -0.439 0.000 2.337 66 Q HA 0.192 4.532 4.340 -0.000 0.000 0.270 66 Q C -1.106 174.354 176.000 -0.900 0.000 1.002 66 Q CA 0.750 56.158 55.803 -0.658 0.000 0.888 66 Q CB 0.370 28.656 28.738 -0.754 0.000 1.222 66 Q HN 0.667 nan 8.270 nan 0.000 0.400 67 D N 2.176 122.060 120.400 -0.860 0.000 2.591 67 D HA 0.121 4.761 4.640 -0.000 0.000 0.222 67 D C -1.250 174.446 176.300 -1.006 0.000 1.360 67 D CA -0.319 53.175 54.000 -0.845 0.000 0.967 67 D CB 0.426 40.940 40.800 -0.477 0.000 1.456 67 D HN 0.762 nan 8.370 nan 0.000 0.588 68 H N 3.512 121.783 119.070 -1.332 0.000 2.505 68 H HA 0.278 4.834 4.556 -0.000 0.000 0.260 68 H C -0.706 173.731 175.328 -1.484 0.000 1.232 68 H CA -0.446 54.787 56.048 -1.358 0.000 0.991 68 H CB 0.161 29.533 29.762 -0.650 0.000 1.729 68 H HN 0.072 nan 8.280 nan 0.000 0.561 69 F N 0.882 120.362 119.950 -0.783 0.000 2.460 69 F HA 0.333 4.860 4.527 -0.000 0.000 0.341 69 F C -0.611 174.916 175.800 -0.456 0.000 1.130 69 F CA -1.226 56.501 58.000 -0.456 0.000 0.962 69 F CB 0.974 39.791 39.000 -0.306 0.000 1.171 69 F HN 0.235 nan 8.300 nan 0.000 0.436 70 W N 1.013 122.423 121.300 0.183 0.000 2.950 70 W HA 0.250 4.910 4.660 -0.000 0.000 0.340 70 W C -0.651 175.966 176.519 0.162 0.000 1.139 70 W CA -0.985 56.436 57.345 0.128 0.000 1.188 70 W CB 2.020 31.513 29.460 0.056 0.000 1.426 70 W HN 0.377 nan 8.180 nan 0.000 0.531 71 D N 1.617 122.190 120.400 0.288 0.000 2.389 71 D HA 0.119 4.759 4.640 -0.000 0.000 0.247 71 D C -1.409 174.917 176.300 0.042 0.000 1.128 71 D CA -0.880 53.176 54.000 0.094 0.000 0.884 71 D CB 1.781 42.597 40.800 0.027 0.000 1.194 71 D HN -0.154 nan 8.370 nan 0.000 0.441 72 P HA -0.113 nan 4.420 nan 0.000 0.220 72 P C 0.044 177.296 177.300 -0.080 0.000 1.144 72 P CA 0.876 63.946 63.100 -0.049 0.000 0.800 72 P CB 0.222 31.866 31.700 -0.094 0.000 0.772 73 D N -2.582 117.758 120.400 -0.099 0.000 2.339 73 D HA 0.012 4.652 4.640 -0.000 0.000 0.217 73 D C 1.545 177.724 176.300 -0.202 0.000 1.050 73 D CA 0.569 54.496 54.000 -0.122 0.000 0.856 73 D CB -0.425 40.317 40.800 -0.097 0.000 0.922 73 D HN 0.110 nan 8.370 nan 0.000 0.518 74 T N 0.862 115.264 114.554 -0.254 0.000 2.624 74 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 74 T C 1.593 175.855 174.700 -0.730 0.000 1.041 74 T CA 1.817 63.599 62.100 -0.531 0.000 1.159 74 T CB -0.268 68.347 68.868 -0.422 0.000 0.863 74 T HN 0.155 nan 8.240 nan 0.000 0.434 75 D N 0.983 121.122 120.400 -0.435 0.000 2.123 75 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 75 D C 2.103 178.294 176.300 -0.181 0.000 0.992 75 D CA 1.125 54.954 54.000 -0.285 0.000 0.833 75 D CB -0.500 40.175 40.800 -0.209 0.000 0.954 75 D HN 0.355 nan 8.370 nan 0.000 0.455 76 N N 0.021 118.624 118.700 -0.161 0.000 2.084 76 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 76 N C 1.507 176.980 175.510 -0.062 0.000 1.030 76 N CA 1.340 54.336 53.050 -0.090 0.000 0.849 76 N CB -0.254 38.186 38.487 -0.080 0.000 1.012 76 N HN 0.300 nan 8.380 nan 0.000 0.423 77 N N -0.541 118.090 118.700 -0.116 0.000 2.069 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 77 N C 1.385 176.974 175.510 0.132 0.000 1.031 77 N CA 1.124 54.157 53.050 -0.029 0.000 0.852 77 N CB -0.209 38.222 38.487 -0.093 0.000 1.018 77 N HN 0.171 nan 8.380 nan 0.000 0.423 78 F N 1.056 120.986 119.950 -0.034 0.000 2.333 78 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 78 F C 2.685 178.436 175.800 -0.080 0.000 1.083 78 F CA 0.549 58.488 58.000 -0.101 0.000 1.395 78 F CB -1.092 37.752 39.000 -0.259 0.000 1.056 78 F HN 0.094 nan 8.300 nan 0.000 0.529 79 S N -1.041 114.732 115.700 0.121 0.000 2.446 79 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 79 S C 0.989 175.637 174.600 0.080 0.000 1.016 79 S CA -0.090 58.149 58.200 0.065 0.000 0.943 79 S CB -0.151 63.061 63.200 0.021 0.000 0.786 79 S HN -0.049 nan 8.310 nan 0.000 0.508 80 K N 2.742 123.199 120.400 0.094 0.000 2.440 80 K HA 0.154 4.474 4.320 -0.000 0.000 0.270 80 K C -0.420 176.249 176.600 0.116 0.000 0.980 80 K CA 0.078 56.420 56.287 0.092 0.000 0.953 80 K CB -0.051 32.505 32.500 0.093 0.000 0.925 80 K HN 0.365 nan 8.250 nan 0.000 0.497 81 D N 1.748 122.206 120.400 0.096 0.000 2.362 81 D HA 0.046 4.686 4.640 -0.000 0.000 0.242 81 D C 0.983 177.353 176.300 0.117 0.000 1.132 81 D CA 0.076 54.137 54.000 0.102 0.000 0.907 81 D CB 0.416 41.262 40.800 0.077 0.000 1.195 81 D HN 0.423 nan 8.370 nan 0.000 0.429 82 N N -0.185 118.590 118.700 0.126 0.000 2.805 82 N HA -0.230 4.510 4.740 -0.000 0.000 0.216 82 N C 0.779 176.387 175.510 0.164 0.000 0.930 82 N CA 1.514 54.638 53.050 0.123 0.000 1.376 82 N CB -1.307 37.234 38.487 0.090 0.000 0.939 82 N HN 0.306 nan 8.380 nan 0.000 0.583 83 S N -0.440 115.380 115.700 0.199 0.000 2.795 83 S HA -0.025 4.445 4.470 -0.000 0.000 0.236 83 S C 0.153 175.002 174.600 0.415 0.000 0.973 83 S CA 0.362 58.719 58.200 0.261 0.000 0.982 83 S CB -0.356 63.002 63.200 0.264 0.000 0.786 83 S HN 0.460 nan 8.310 nan 0.000 0.538 84 W N 0.098 121.466 121.300 0.113 0.000 3.707 84 W HA 0.226 4.886 4.660 -0.000 0.000 0.294 84 W C -2.041 174.553 176.519 0.125 0.000 1.248 84 W CA -0.988 56.426 57.345 0.115 0.000 1.217 84 W CB 0.885 30.390 29.460 0.076 0.000 1.306 84 W HN 0.010 nan 8.180 nan 0.000 0.532 85 Y N 6.274 126.234 120.300 -0.566 0.000 2.640 85 Y HA 0.135 4.685 4.550 -0.000 0.000 0.355 85 Y C 1.204 176.976 175.900 -0.212 0.000 1.088 85 Y CA 0.567 58.409 58.100 -0.429 0.000 1.443 85 Y CB 0.179 38.247 38.460 -0.653 0.000 1.224 85 Y HN 0.422 nan 8.280 nan 0.000 0.516 86 L N 4.500 125.600 121.223 -0.205 0.000 2.351 86 L HA -0.278 4.062 4.340 -0.000 0.000 0.220 86 L C 2.240 179.047 176.870 -0.106 0.000 1.127 86 L CA 1.241 56.093 54.840 0.019 0.000 0.786 86 L CB -0.589 41.474 42.059 0.007 0.000 0.914 86 L HN 0.780 nan 8.230 nan 0.000 0.443 87 A N -1.403 121.037 122.820 -0.634 0.000 2.066 87 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 87 A C 0.493 178.200 177.584 0.205 0.000 1.157 87 A CA 0.654 52.465 52.037 -0.376 0.000 0.670 87 A CB -0.250 18.381 19.000 -0.614 0.000 0.804 87 A HN 0.232 nan 8.150 nan 0.000 0.453 88 Y N 0.936 121.371 120.300 0.225 0.000 2.323 88 Y HA 0.417 4.967 4.550 -0.000 0.000 0.331 88 Y C 1.028 177.310 175.900 0.637 0.000 1.092 88 Y CA -1.690 56.661 58.100 0.420 0.000 1.150 88 Y CB 0.680 39.349 38.460 0.350 0.000 1.200 88 Y HN 0.210 nan 8.280 nan 0.000 0.472 89 S N 3.177 119.269 115.700 0.653 0.000 2.579 89 S HA 0.335 4.805 4.470 -0.000 0.000 0.275 89 S C -0.008 174.705 174.600 0.187 0.000 1.345 89 S CA -0.858 57.579 58.200 0.396 0.000 1.031 89 S CB 0.522 63.889 63.200 0.279 0.000 0.892 89 S HN 0.391 nan 8.310 nan 0.000 0.529 90 I N 2.515 122.958 120.570 -0.211 0.000 2.529 90 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 90 I C -2.075 173.759 176.117 -0.471 0.000 1.082 90 I CA -2.198 58.694 61.300 -0.680 0.000 1.406 90 I CB -0.165 37.410 38.000 -0.709 0.000 1.405 90 I HN 0.439 nan 8.210 nan 0.000 0.548 91 P HA 0.085 nan 4.420 nan 0.000 0.272 91 P C -0.655 176.524 177.300 -0.202 0.000 1.230 91 P CA -0.249 62.704 63.100 -0.245 0.000 0.788 91 P CB 0.575 32.207 31.700 -0.113 0.000 0.949 92 D N 0.585 120.889 120.400 -0.159 0.000 2.308 92 D HA 0.211 4.851 4.640 -0.000 0.000 0.251 92 D C 0.280 176.433 176.300 -0.245 0.000 1.127 92 D CA 0.504 54.375 54.000 -0.214 0.000 0.876 92 D CB 0.716 41.397 40.800 -0.199 0.000 1.176 92 D HN 0.365 nan 8.370 nan 0.000 0.446 93 T N -1.813 112.437 114.554 -0.506 0.000 2.942 93 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 93 T C 1.388 175.372 174.700 -1.193 0.000 1.044 93 T CA -0.793 60.652 62.100 -1.092 0.000 1.023 93 T CB 1.748 70.129 68.868 -0.812 0.000 1.123 93 T HN 0.216 nan 8.240 nan 0.000 0.512 94 G N -0.063 107.685 108.800 -1.754 0.000 2.422 94 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 94 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 94 G C 1.225 175.866 174.900 -0.432 0.000 1.146 94 G CA 1.002 45.619 45.100 -0.805 0.000 0.769 94 G HN 0.842 nan 8.290 nan 0.000 0.547 95 E N 1.304 121.252 120.200 -0.421 0.000 2.077 95 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 95 E C 2.759 179.227 176.600 -0.219 0.000 0.989 95 E CA 1.794 58.061 56.400 -0.222 0.000 0.800 95 E CB -0.251 29.325 29.700 -0.207 0.000 0.746 95 E HN 0.490 nan 8.360 nan 0.000 0.452 96 S N -0.589 114.921 115.700 -0.316 0.000 2.436 96 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 96 S C 1.845 176.257 174.600 -0.312 0.000 1.014 96 S CA 0.386 58.420 58.200 -0.276 0.000 0.950 96 S CB -0.147 62.877 63.200 -0.294 0.000 0.784 96 S HN 0.179 nan 8.310 nan 0.000 0.504 97 Q N 1.001 120.546 119.800 -0.424 0.000 2.167 97 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 97 Q C 2.195 178.104 176.000 -0.152 0.000 0.970 97 Q CA 0.976 56.500 55.803 -0.465 0.000 0.855 97 Q CB -0.430 27.710 28.738 -0.996 0.000 0.911 97 Q HN 0.641 nan 8.270 nan 0.000 0.438 98 I N 0.403 120.921 120.570 -0.086 0.000 2.179 98 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 98 I C 2.442 178.602 176.117 0.072 0.000 1.088 98 I CA 1.198 62.513 61.300 0.025 0.000 1.357 98 I CB -0.192 37.798 38.000 -0.016 0.000 1.051 98 I HN 0.146 nan 8.210 nan 0.000 0.409 99 R N 0.568 121.096 120.500 0.047 0.000 2.075 99 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 99 R C 2.332 178.616 176.300 -0.027 0.000 1.126 99 R CA 1.146 57.325 56.100 0.131 0.000 0.963 99 R CB -0.333 30.015 30.300 0.080 0.000 0.858 99 R HN 0.322 nan 8.270 nan 0.000 0.435 100 K N 0.436 120.710 120.400 -0.211 0.000 2.002 100 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 100 K C 1.783 178.101 176.600 -0.470 0.000 1.048 100 K CA 1.444 57.479 56.287 -0.419 0.000 0.930 100 K CB -0.075 32.034 32.500 -0.650 0.000 0.714 100 K HN -0.005 nan 8.250 nan 0.000 0.438 101 F N 1.150 120.943 119.950 -0.261 0.000 2.293 101 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 101 F C 2.528 178.245 175.800 -0.138 0.000 1.086 101 F CA 0.842 58.689 58.000 -0.255 0.000 1.375 101 F CB -0.221 38.700 39.000 -0.132 0.000 1.045 101 F HN 0.039 nan 8.300 nan 0.000 0.516 102 S N -0.319 115.429 115.700 0.079 0.000 2.387 102 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 102 S C 2.374 176.969 174.600 -0.009 0.000 1.026 102 S CA 0.860 59.096 58.200 0.060 0.000 0.972 102 S CB -0.481 62.794 63.200 0.125 0.000 0.814 102 S HN 0.342 nan 8.310 nan 0.000 0.477 103 A N 1.487 124.263 122.820 -0.073 0.000 1.898 103 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 103 A C 2.062 179.636 177.584 -0.017 0.000 1.181 103 A CA 0.998 52.984 52.037 -0.085 0.000 0.620 103 A CB -0.675 18.249 19.000 -0.127 0.000 0.819 103 A HN 0.438 nan 8.150 nan 0.000 0.442 104 L N -0.727 120.431 121.223 -0.108 0.000 2.083 104 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 104 L C 3.065 180.110 176.870 0.293 0.000 1.083 104 L CA 1.000 55.795 54.840 -0.075 0.000 0.752 104 L CB -0.512 41.144 42.059 -0.671 0.000 0.899 104 L HN 0.435 nan 8.230 nan 0.000 0.433 105 A N 0.137 123.143 122.820 0.311 0.000 1.898 105 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 105 A C 2.403 180.332 177.584 0.575 0.000 1.181 105 A CA 1.359 53.679 52.037 0.472 0.000 0.620 105 A CB -0.404 18.750 19.000 0.257 0.000 0.819 105 A HN 0.311 nan 8.150 nan 0.000 0.442 106 R N -2.226 118.539 120.500 0.441 0.000 2.075 106 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 106 R C 2.172 178.632 176.300 0.267 0.000 1.126 106 R CA 1.571 57.834 56.100 0.271 0.000 0.963 106 R CB -0.522 29.803 30.300 0.042 0.000 0.858 106 R HN 0.685 nan 8.270 nan 0.000 0.435 107 Y N 2.175 122.562 120.300 0.144 0.000 2.181 107 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 107 Y C 2.114 178.110 175.900 0.160 0.000 1.146 107 Y CA 1.508 59.678 58.100 0.117 0.000 1.164 107 Y CB 0.027 38.538 38.460 0.085 0.000 0.982 107 Y HN -0.048 nan 8.280 nan 0.000 0.515 108 E N -0.560 119.775 120.200 0.224 0.000 2.106 108 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 108 E C 2.105 178.754 176.600 0.081 0.000 0.984 108 E CA 1.053 57.518 56.400 0.108 0.000 0.806 108 E CB -0.920 28.952 29.700 0.287 0.000 0.750 108 E HN 0.689 nan 8.360 nan 0.000 0.458 109 W N 1.850 123.194 121.300 0.073 0.000 2.388 109 W HA -0.150 4.510 4.660 -0.000 0.000 0.294 109 W C 1.467 177.961 176.519 -0.043 0.000 1.212 109 W CA 1.236 58.638 57.345 0.094 0.000 1.271 109 W CB 0.084 29.694 29.460 0.250 0.000 1.126 109 W HN 0.173 nan 8.180 nan 0.000 0.535 110 Q N -0.144 119.768 119.800 0.186 0.000 2.369 110 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 110 Q C 1.946 177.882 176.000 -0.106 0.000 0.963 110 Q CA 1.121 56.957 55.803 0.054 0.000 0.894 110 Q CB -0.126 28.631 28.738 0.032 0.000 0.965 110 Q HN 0.324 nan 8.270 nan 0.000 0.475 111 R N -1.343 119.025 120.500 -0.220 0.000 2.468 111 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 111 R C 0.709 176.812 176.300 -0.328 0.000 0.963 111 R CA 0.665 56.606 56.100 -0.265 0.000 1.083 111 R CB 0.409 30.506 30.300 -0.339 0.000 1.200 111 R HN 0.126 nan 8.270 nan 0.000 0.541 112 G N 1.469 109.971 108.800 -0.497 0.000 2.176 112 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 112 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 112 G C -0.340 173.920 174.900 -1.068 0.000 0.979 112 G CA 0.058 44.630 45.100 -0.880 0.000 0.641 112 G HN 0.409 nan 8.290 nan 0.000 0.530 113 N N 1.154 119.474 118.700 -0.634 0.000 3.050 113 N HA 0.347 5.087 4.740 -0.000 0.000 0.289 113 N C 1.028 176.345 175.510 -0.322 0.000 1.209 113 N CA -0.191 52.618 53.050 -0.402 0.000 1.154 113 N CB -0.155 38.213 38.487 -0.199 0.000 1.444 113 N HN 0.392 nan 8.380 nan 0.000 0.529 114 Y N 0.767 120.916 120.300 -0.252 0.000 2.207 114 Y HA -0.148 4.402 4.550 -0.000 0.000 0.287 114 Y C 2.024 177.875 175.900 -0.082 0.000 1.156 114 Y CA 0.977 58.889 58.100 -0.314 0.000 1.182 114 Y CB -0.068 38.076 38.460 -0.526 0.000 0.979 114 Y HN 0.227 nan 8.280 nan 0.000 0.521 115 K N -0.450 119.981 120.400 0.052 0.000 2.057 115 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 115 K C 2.165 178.767 176.600 0.005 0.000 1.050 115 K CA 1.418 57.724 56.287 0.033 0.000 0.935 115 K CB -0.184 32.302 32.500 -0.023 0.000 0.715 115 K HN 0.158 nan 8.250 nan 0.000 0.439 116 Q N 1.060 120.820 119.800 -0.067 0.000 2.079 116 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 116 Q C 1.847 177.791 176.000 -0.093 0.000 0.974 116 Q CA 1.833 57.524 55.803 -0.187 0.000 0.840 116 Q CB -0.305 28.309 28.738 -0.207 0.000 0.898 116 Q HN 0.286 nan 8.270 nan 0.000 0.430 117 A N -0.691 122.210 122.820 0.136 0.000 1.883 117 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 117 A C 2.303 180.076 177.584 0.315 0.000 1.186 117 A CA 2.154 54.414 52.037 0.372 0.000 0.624 117 A CB -1.151 18.241 19.000 0.652 0.000 0.822 117 A HN 0.497 nan 8.150 nan 0.000 0.444 118 T N -0.931 113.799 114.554 0.295 0.000 2.746 118 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 118 T C 1.618 176.377 174.700 0.099 0.000 1.039 118 T CA 1.511 63.728 62.100 0.194 0.000 1.142 118 T CB -0.405 68.593 68.868 0.216 0.000 0.866 118 T HN 0.439 nan 8.240 nan 0.000 0.444 119 F N 0.951 120.864 119.950 -0.061 0.000 2.095 119 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 119 F C 2.088 177.854 175.800 -0.056 0.000 1.104 119 F CA 1.213 59.136 58.000 -0.129 0.000 1.232 119 F CB -0.434 38.419 39.000 -0.246 0.000 0.987 119 F HN 0.095 nan 8.300 nan 0.000 0.475 120 Y N -0.172 120.206 120.300 0.131 0.000 2.207 120 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 120 Y C 2.285 178.123 175.900 -0.104 0.000 1.156 120 Y CA 1.232 59.365 58.100 0.055 0.000 1.182 120 Y CB -1.329 37.274 38.460 0.238 0.000 0.979 120 Y HN 0.179 nan 8.280 nan 0.000 0.521 121 L N -0.069 121.170 121.223 0.026 0.000 2.056 121 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 121 L C 2.416 179.190 176.870 -0.160 0.000 1.078 121 L CA 2.184 56.926 54.840 -0.164 0.000 0.749 121 L CB -1.241 40.571 42.059 -0.410 0.000 0.901 121 L HN 0.158 nan 8.230 nan 0.000 0.433 122 G N -1.143 107.545 108.800 -0.187 0.000 2.422 122 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 122 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 122 G C 1.446 176.185 174.900 -0.270 0.000 1.146 122 G CA 0.782 45.756 45.100 -0.210 0.000 0.769 122 G HN 0.545 nan 8.290 nan 0.000 0.547 123 E N 0.457 120.386 120.200 -0.452 0.000 2.106 123 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 123 E C 2.913 179.347 176.600 -0.277 0.000 0.984 123 E CA 0.640 56.664 56.400 -0.626 0.000 0.806 123 E CB -0.132 28.761 29.700 -1.344 0.000 0.750 123 E HN 0.429 nan 8.360 nan 0.000 0.458 124 A N 1.222 123.975 122.820 -0.113 0.000 1.898 124 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 124 A C 2.121 179.737 177.584 0.053 0.000 1.181 124 A CA 1.143 53.233 52.037 0.088 0.000 0.620 124 A CB -0.218 18.807 19.000 0.042 0.000 0.819 124 A HN 0.107 nan 8.150 nan 0.000 0.442 125 M N -1.151 118.451 119.600 0.004 0.000 2.319 125 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 125 M C 1.900 178.307 176.300 0.179 0.000 1.068 125 M CA 1.721 57.077 55.300 0.094 0.000 1.118 125 M CB -1.578 31.070 32.600 0.081 0.000 1.395 125 M HN 0.770 nan 8.290 nan 0.000 0.435 126 H N -0.212 118.830 119.070 -0.045 0.000 2.353 126 H HA -0.181 4.375 4.556 -0.000 0.000 0.300 126 H C 1.594 176.847 175.328 -0.126 0.000 1.090 126 H CA 2.108 58.031 56.048 -0.209 0.000 1.327 126 H CB -0.073 29.314 29.762 -0.624 0.000 1.383 126 H HN 0.275 nan 8.280 nan 0.000 0.508 127 Y N -1.244 119.102 120.300 0.077 0.000 2.373 127 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 127 Y C 2.139 178.072 175.900 0.056 0.000 1.129 127 Y CA 1.014 59.142 58.100 0.046 0.000 1.226 127 Y CB -0.414 38.075 38.460 0.050 0.000 1.000 127 Y HN 0.320 nan 8.280 nan 0.000 0.549 128 F N 0.199 120.210 119.950 0.101 0.000 2.186 128 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 128 F C 2.252 178.120 175.800 0.113 0.000 1.090 128 F CA 1.449 59.489 58.000 0.066 0.000 1.307 128 F CB -0.747 38.243 39.000 -0.017 0.000 1.019 128 F HN -0.043 nan 8.300 nan 0.000 0.489 129 G N 0.055 108.856 108.800 0.002 0.000 2.418 129 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 129 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 129 G C 1.394 176.254 174.900 -0.067 0.000 1.158 129 G CA 1.043 46.182 45.100 0.066 0.000 0.771 129 G HN 0.323 nan 8.290 nan 0.000 0.545 130 D N 0.907 121.261 120.400 -0.077 0.000 2.092 130 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 130 D C 2.636 178.899 176.300 -0.061 0.000 0.994 130 D CA 1.380 55.314 54.000 -0.111 0.000 0.828 130 D CB -0.429 40.378 40.800 0.011 0.000 0.963 130 D HN 0.556 nan 8.370 nan 0.000 0.450 131 I N -1.579 118.999 120.570 0.013 0.000 2.756 131 I HA -0.095 4.075 4.170 -0.000 0.000 0.262 131 I C 1.467 177.551 176.117 -0.055 0.000 1.225 131 I CA 1.355 62.691 61.300 0.061 0.000 1.472 131 I CB -0.080 37.972 38.000 0.086 0.000 1.094 131 I HN -0.237 nan 8.210 nan 0.000 0.454 132 D N 1.453 121.713 120.400 -0.234 0.000 2.339 132 D HA 0.032 4.672 4.640 -0.000 0.000 0.217 132 D C 0.087 176.310 176.300 -0.128 0.000 1.050 132 D CA 0.238 54.130 54.000 -0.179 0.000 0.856 132 D CB 0.288 40.876 40.800 -0.353 0.000 0.922 132 D HN 0.288 nan 8.370 nan 0.000 0.518 133 T N 3.326 117.654 114.554 -0.377 0.000 2.749 133 T HA 0.204 4.554 4.350 -0.000 0.000 0.295 133 T C -2.227 172.208 174.700 -0.440 0.000 0.936 133 T CA -1.187 60.456 62.100 -0.763 0.000 1.060 133 T CB 1.764 69.996 68.868 -1.060 0.000 0.904 133 T HN 0.081 nan 8.240 nan 0.000 0.500 134 P HA 0.114 nan 4.420 nan 0.000 0.241 134 P C -1.254 175.754 177.300 -0.486 0.000 1.760 134 P CA -0.141 62.777 63.100 -0.304 0.000 1.081 134 P CB -0.487 31.057 31.700 -0.261 0.000 1.975 135 Y N 2.640 122.384 120.300 -0.927 0.000 2.333 135 Y HA 0.323 4.873 4.550 -0.000 0.000 0.324 135 Y C -0.258 174.659 175.900 -1.639 0.000 1.033 135 Y CA -0.702 56.653 58.100 -1.242 0.000 1.224 135 Y CB 1.043 38.786 38.460 -1.194 0.000 1.120 135 Y HN 0.237 nan 8.280 nan 0.000 0.457 136 H N 6.253 124.028 119.070 -2.159 0.000 2.790 136 H HA 0.249 4.805 4.556 -0.000 0.000 0.232 136 H C -2.663 172.052 175.328 -1.021 0.000 1.313 136 H CA -1.197 54.072 56.048 -1.299 0.000 1.011 136 H CB 0.629 29.971 29.762 -0.701 0.000 2.105 136 H HN 0.487 nan 8.280 nan 0.000 0.580 137 P HA 0.201 nan 4.420 nan 0.000 0.279 137 P C 0.891 178.043 177.300 -0.248 0.000 1.252 137 P CA -0.099 62.755 63.100 -0.411 0.000 0.811 137 P CB 1.865 33.303 31.700 -0.436 0.000 1.035 138 A N 3.004 125.765 122.820 -0.098 0.000 1.858 138 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 138 A C 0.980 178.539 177.584 -0.043 0.000 1.190 138 A CA 1.255 53.268 52.037 -0.040 0.000 0.617 138 A CB -0.766 18.234 19.000 -0.000 0.000 0.827 138 A HN 0.633 nan 8.150 nan 0.000 0.443 139 N N 0.159 118.833 118.700 -0.043 0.000 2.444 139 N HA 0.417 5.157 4.740 -0.000 0.000 0.262 139 N C -1.040 174.467 175.510 -0.005 0.000 0.974 139 N CA -0.203 52.841 53.050 -0.010 0.000 0.933 139 N CB 1.937 40.431 38.487 0.012 0.000 1.137 139 N HN 0.043 nan 8.380 nan 0.000 0.498 140 V N 1.790 121.730 119.914 0.043 0.000 2.775 140 V HA 0.219 4.339 4.120 -0.000 0.000 0.299 140 V C 0.728 176.913 176.094 0.152 0.000 1.062 140 V CA 0.018 62.402 62.300 0.139 0.000 1.063 140 V CB 1.251 33.192 31.823 0.198 0.000 0.994 140 V HN 0.567 nan 8.190 nan 0.000 0.483 141 T N 4.164 118.834 114.554 0.194 0.000 3.060 141 T HA 0.542 4.892 4.350 -0.000 0.000 0.367 141 T C 0.119 174.896 174.700 0.128 0.000 1.229 141 T CA -0.169 62.020 62.100 0.150 0.000 1.104 141 T CB 0.841 69.799 68.868 0.150 0.000 1.083 141 T HN 0.923 nan 8.240 nan 0.000 0.524 142 A N 2.190 125.095 122.820 0.142 0.000 2.440 142 A HA 0.489 4.809 4.320 -0.000 0.000 0.251 142 A C 1.440 179.107 177.584 0.139 0.000 1.089 142 A CA -0.469 51.650 52.037 0.137 0.000 0.779 142 A CB 0.208 19.349 19.000 0.234 0.000 1.022 142 A HN 0.903 nan 8.150 nan 0.000 0.492 143 V N -0.904 119.086 119.914 0.125 0.000 3.661 143 V HA 0.282 4.402 4.120 -0.000 0.000 0.271 143 V C 0.059 176.234 176.094 0.134 0.000 1.315 143 V CA 0.834 63.211 62.300 0.128 0.000 1.072 143 V CB -0.753 31.148 31.823 0.130 0.000 0.830 143 V HN 0.853 nan 8.190 nan 0.000 0.443 144 D N -1.337 119.151 120.400 0.146 0.000 2.592 144 D HA 0.366 5.006 4.640 -0.000 0.000 0.263 144 D C 0.706 177.100 176.300 0.157 0.000 1.132 144 D CA 0.053 54.141 54.000 0.147 0.000 0.996 144 D CB 1.160 42.069 40.800 0.182 0.000 1.442 144 D HN -0.125 nan 8.370 nan 0.000 0.486 145 S N -0.875 114.912 115.700 0.145 0.000 2.474 145 S HA 0.064 4.534 4.470 -0.000 0.000 0.235 145 S C 1.563 176.235 174.600 0.120 0.000 0.997 145 S CA 0.713 59.015 58.200 0.170 0.000 0.949 145 S CB -0.304 62.970 63.200 0.123 0.000 0.766 145 S HN 0.658 nan 8.310 nan 0.000 0.517 146 A N 0.551 123.317 122.820 -0.090 0.000 2.307 146 A HA 0.565 4.885 4.320 -0.000 0.000 0.218 146 A C 1.471 178.604 177.584 -0.752 0.000 1.228 146 A CA 0.335 52.097 52.037 -0.458 0.000 0.857 146 A CB -0.698 17.918 19.000 -0.641 0.000 0.897 146 A HN 0.817 nan 8.150 nan 0.000 0.495 147 G N -0.193 108.252 108.800 -0.591 0.000 2.160 147 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 147 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 147 G C 0.010 174.612 174.900 -0.498 0.000 1.022 147 G CA 0.286 44.923 45.100 -0.771 0.000 0.741 147 G HN 0.667 nan 8.290 nan 0.000 0.508 148 H N -0.902 118.088 119.070 -0.133 0.000 2.508 148 H HA 0.648 5.204 4.556 -0.000 0.000 0.358 148 H C 0.813 176.117 175.328 -0.041 0.000 1.212 148 H CA 0.313 56.330 56.048 -0.051 0.000 1.356 148 H CB 1.686 31.449 29.762 0.002 0.000 1.525 148 H HN 0.675 nan 8.280 nan 0.000 0.578 149 V N -1.248 118.687 119.914 0.034 0.000 3.113 149 V HA 0.331 4.450 4.120 -0.000 0.000 0.316 149 V C 1.111 177.197 176.094 -0.012 0.000 1.125 149 V CA -1.077 61.147 62.300 -0.127 0.000 1.026 149 V CB 2.079 33.489 31.823 -0.687 0.000 1.080 149 V HN 0.652 nan 8.190 nan 0.000 0.444 150 K N 0.170 120.626 120.400 0.094 0.000 2.113 150 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 150 K C 1.618 178.432 176.600 0.357 0.000 1.047 150 K CA 2.286 58.740 56.287 0.279 0.000 0.928 150 K CB -0.373 32.370 32.500 0.405 0.000 0.716 150 K HN 0.723 nan 8.250 nan 0.000 0.446 151 F N 2.490 122.430 119.950 -0.017 0.000 2.134 151 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 151 F C 1.886 177.708 175.800 0.036 0.000 1.097 151 F CA 1.528 59.347 58.000 -0.302 0.000 1.264 151 F CB 0.013 38.592 39.000 -0.702 0.000 1.001 151 F HN 0.026 nan 8.300 nan 0.000 0.479 152 E N -0.653 119.542 120.200 -0.009 0.000 2.072 152 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 152 E C 2.161 178.785 176.600 0.041 0.000 0.985 152 E CA 1.882 58.303 56.400 0.036 0.000 0.801 152 E CB -0.369 29.355 29.700 0.039 0.000 0.750 152 E HN 0.538 nan 8.360 nan 0.000 0.452 153 T N -0.914 113.684 114.554 0.072 0.000 2.995 153 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 153 T C 1.681 176.440 174.700 0.099 0.000 1.091 153 T CA 0.485 62.628 62.100 0.071 0.000 1.128 153 T CB -0.315 68.616 68.868 0.105 0.000 0.891 153 T HN 0.178 nan 8.240 nan 0.000 0.492 154 F N 2.650 122.618 119.950 0.029 0.000 2.128 154 F HA 0.291 4.818 4.527 -0.000 0.000 0.295 154 F C 2.549 178.345 175.800 -0.008 0.000 1.100 154 F CA 0.818 58.858 58.000 0.066 0.000 1.260 154 F CB -0.747 38.425 39.000 0.286 0.000 1.009 154 F HN 0.223 nan 8.300 nan 0.000 0.476 155 A N 0.022 122.780 122.820 -0.103 0.000 1.972 155 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 155 A C 2.041 179.557 177.584 -0.113 0.000 1.169 155 A CA 1.736 53.691 52.037 -0.136 0.000 0.635 155 A CB -0.949 18.022 19.000 -0.050 0.000 0.810 155 A HN 0.510 nan 8.150 nan 0.000 0.446 156 E N 1.178 121.325 120.200 -0.088 0.000 2.085 156 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 156 E C 1.881 178.408 176.600 -0.123 0.000 0.994 156 E CA 1.872 58.219 56.400 -0.088 0.000 0.801 156 E CB -0.379 29.286 29.700 -0.058 0.000 0.743 156 E HN 0.828 nan 8.360 nan 0.000 0.453 157 E N -0.588 119.515 120.200 -0.162 0.000 2.482 157 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 157 E C 1.337 177.795 176.600 -0.236 0.000 1.047 157 E CA 0.481 56.776 56.400 -0.176 0.000 0.869 157 E CB 0.002 29.605 29.700 -0.162 0.000 0.836 157 E HN 0.140 nan 8.360 nan 0.000 0.520 158 R N 0.877 121.202 120.500 -0.291 0.000 2.535 158 R HA 0.127 4.467 4.340 -0.000 0.000 0.323 158 R C 1.669 177.707 176.300 -0.437 0.000 0.979 158 R CA 0.161 56.024 56.100 -0.396 0.000 1.120 158 R CB 0.275 30.273 30.300 -0.504 0.000 1.306 158 R HN 0.151 nan 8.270 nan 0.000 0.540 159 K N 1.246 121.520 120.400 -0.210 0.000 2.089 159 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 159 K C 0.866 177.353 176.600 -0.188 0.000 1.048 159 K CA 1.927 58.138 56.287 -0.126 0.000 0.926 159 K CB -0.080 32.348 32.500 -0.119 0.000 0.714 159 K HN 0.006 nan 8.250 nan 0.000 0.448 160 E N 1.117 121.189 120.200 -0.212 0.000 2.209 160 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 160 E C 1.991 178.455 176.600 -0.226 0.000 0.993 160 E CA 1.590 57.883 56.400 -0.180 0.000 0.819 160 E CB -0.078 29.534 29.700 -0.147 0.000 0.745 160 E HN 0.522 nan 8.360 nan 0.000 0.477 161 Q N -0.826 118.732 119.800 -0.403 0.000 2.435 161 Q HA -0.058 4.282 4.340 -0.000 0.000 0.207 161 Q C 0.581 176.374 176.000 -0.345 0.000 0.956 161 Q CA 0.640 56.186 55.803 -0.429 0.000 0.917 161 Q CB 0.181 28.552 28.738 -0.611 0.000 0.997 161 Q HN 0.428 nan 8.270 nan 0.000 0.497 162 Y N 0.653 120.887 120.300 -0.109 0.000 2.485 162 Y HA 0.221 4.771 4.550 -0.000 0.000 0.260 162 Y C 0.147 175.978 175.900 -0.114 0.000 1.173 162 Y CA -0.514 57.516 58.100 -0.117 0.000 1.252 162 Y CB 0.062 38.423 38.460 -0.166 0.000 1.123 162 Y HN -0.152 nan 8.280 nan 0.000 0.524 163 K N 1.881 122.289 120.400 0.013 0.000 2.258 163 K HA 0.462 4.782 4.320 -0.000 0.000 0.264 163 K C -0.146 176.455 176.600 0.002 0.000 1.007 163 K CA -0.209 56.073 56.287 -0.009 0.000 0.941 163 K CB 0.904 33.387 32.500 -0.028 0.000 0.966 163 K HN 0.217 nan 8.250 nan 0.000 0.480 164 I N -1.402 119.169 120.570 0.002 0.000 2.894 164 I HA 0.344 4.514 4.170 -0.000 0.000 0.302 164 I C -0.641 175.488 176.117 0.020 0.000 1.188 164 I CA -1.036 60.270 61.300 0.010 0.000 1.014 164 I CB 2.295 40.300 38.000 0.008 0.000 1.242 164 I HN 0.561 nan 8.210 nan 0.000 0.430 165 N N 0.794 119.510 118.700 0.026 0.000 2.241 165 N HA 0.260 5.000 4.740 -0.000 0.000 0.238 165 N C -0.294 175.248 175.510 0.053 0.000 1.244 165 N CA -0.334 52.739 53.050 0.038 0.000 0.880 165 N CB 1.214 39.718 38.487 0.029 0.000 1.179 165 N HN 0.782 nan 8.380 nan 0.000 0.513 166 T N -1.805 112.781 114.554 0.054 0.000 2.942 166 T HA 0.608 4.958 4.350 -0.000 0.000 0.327 166 T C -0.206 174.529 174.700 0.059 0.000 1.360 166 T CA -0.213 61.932 62.100 0.074 0.000 1.055 166 T CB 1.259 70.163 68.868 0.059 0.000 1.261 166 T HN 0.071 nan 8.240 nan 0.000 0.485 167 A N 1.501 124.378 122.820 0.095 0.000 2.119 167 A HA 0.531 4.851 4.320 -0.000 0.000 0.216 167 A C 1.733 179.257 177.584 -0.100 0.000 1.152 167 A CA 1.409 53.423 52.037 -0.039 0.000 0.708 167 A CB -0.772 18.205 19.000 -0.038 0.000 0.805 167 A HN 2.064 nan 8.150 nan 0.000 0.460 168 G N -2.568 106.233 108.800 0.002 0.000 2.255 168 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.196 168 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.196 168 G C 0.317 175.240 174.900 0.039 0.000 0.998 168 G CA 0.204 45.301 45.100 -0.006 0.000 0.656 168 G HN 1.687 nan 8.290 nan 0.000 0.490 169 C N -1.492 117.870 119.300 0.104 0.000 3.316 169 C HA 0.919 5.379 4.460 -0.000 0.000 0.360 169 C C -0.335 174.788 174.990 0.222 0.000 1.560 169 C CA -1.481 57.622 59.018 0.142 0.000 1.229 169 C CB 1.654 29.482 27.740 0.147 0.000 1.823 169 C HN 0.274 nan 8.230 nan 0.000 0.440 170 K N 1.177 121.677 120.400 0.167 0.000 2.095 170 K HA 0.406 4.726 4.320 -0.000 0.000 0.252 170 K C 1.276 177.934 176.600 0.097 0.000 0.977 170 K CA 0.389 56.733 56.287 0.094 0.000 0.900 170 K CB 1.411 33.937 32.500 0.043 0.000 1.060 170 K HN 1.006 nan 8.250 nan 0.000 0.449 171 T N -1.812 112.618 114.554 -0.206 0.000 3.077 171 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 171 T C 0.964 175.618 174.700 -0.076 0.000 1.146 171 T CA 1.099 62.933 62.100 -0.443 0.000 1.091 171 T CB -0.280 68.141 68.868 -0.744 0.000 0.892 171 T HN 0.558 nan 8.240 nan 0.000 0.533 172 N N 0.650 119.355 118.700 0.008 0.000 2.322 172 N HA 0.084 4.824 4.740 -0.000 0.000 0.194 172 N C 0.016 175.561 175.510 0.059 0.000 1.126 172 N CA -0.223 52.850 53.050 0.037 0.000 0.845 172 N CB 0.122 38.627 38.487 0.031 0.000 0.976 172 N HN 0.570 nan 8.380 nan 0.000 0.475 173 E N -0.630 119.630 120.200 0.100 0.000 2.259 173 E HA 0.577 4.927 4.350 -0.000 0.000 0.257 173 E C 0.684 177.347 176.600 0.105 0.000 0.998 173 E CA -0.575 55.886 56.400 0.103 0.000 0.866 173 E CB 1.253 31.024 29.700 0.119 0.000 1.220 173 E HN 0.048 nan 8.360 nan 0.000 0.415 174 A N 1.164 124.037 122.820 0.087 0.000 1.909 174 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 174 A C 1.899 179.531 177.584 0.081 0.000 1.223 174 A CA 2.134 54.217 52.037 0.075 0.000 0.658 174 A CB -0.830 18.215 19.000 0.074 0.000 0.831 174 A HN 0.719 nan 8.150 nan 0.000 0.462 175 F N -0.662 119.258 119.950 -0.050 0.000 2.065 175 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 175 F C 2.145 177.842 175.800 -0.172 0.000 1.112 175 F CA 1.969 59.888 58.000 -0.135 0.000 1.212 175 F CB -0.716 38.113 39.000 -0.285 0.000 0.975 175 F HN 0.320 nan 8.300 nan 0.000 0.476 176 Y N -0.087 120.009 120.300 -0.340 0.000 2.286 176 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 176 Y C 2.695 178.414 175.900 -0.301 0.000 1.124 176 Y CA 1.629 59.394 58.100 -0.559 0.000 1.178 176 Y CB -1.281 36.745 38.460 -0.725 0.000 1.010 176 Y HN -0.010 nan 8.280 nan 0.000 0.536 177 T N -0.246 114.295 114.554 -0.021 0.000 2.746 177 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 177 T C 1.265 175.916 174.700 -0.082 0.000 1.039 177 T CA 1.732 63.815 62.100 -0.029 0.000 1.142 177 T CB -0.387 68.481 68.868 -0.001 0.000 0.866 177 T HN 0.260 nan 8.240 nan 0.000 0.444 178 D N 0.868 121.219 120.400 -0.081 0.000 2.178 178 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 178 D C 1.905 178.117 176.300 -0.146 0.000 0.980 178 D CA 0.589 54.549 54.000 -0.066 0.000 0.842 178 D CB -0.335 40.468 40.800 0.006 0.000 0.948 178 D HN 0.387 nan 8.370 nan 0.000 0.472 179 I N 0.170 120.580 120.570 -0.265 0.000 2.493 179 I HA -0.187 3.982 4.170 -0.000 0.000 0.254 179 I C 1.928 177.617 176.117 -0.713 0.000 1.160 179 I CA 0.646 61.610 61.300 -0.561 0.000 1.445 179 I CB 0.038 37.720 38.000 -0.531 0.000 1.086 179 I HN 0.014 nan 8.210 nan 0.000 0.433 180 L N -0.247 120.731 121.223 -0.408 0.000 2.477 180 L HA -0.015 4.325 4.340 -0.000 0.000 0.220 180 L C 2.298 179.006 176.870 -0.271 0.000 1.106 180 L CA 0.381 54.995 54.840 -0.377 0.000 0.851 180 L CB -0.393 41.464 42.059 -0.336 0.000 0.994 180 L HN 0.109 nan 8.230 nan 0.000 0.462 181 K N 0.361 120.636 120.400 -0.208 0.000 2.044 181 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 181 K C 0.947 177.486 176.600 -0.101 0.000 1.049 181 K CA 0.966 57.181 56.287 -0.121 0.000 0.927 181 K CB -0.181 32.277 32.500 -0.070 0.000 0.713 181 K HN 0.104 nan 8.250 nan 0.000 0.443 182 N N 1.600 120.229 118.700 -0.118 0.000 2.399 182 N HA -0.024 4.716 4.740 -0.000 0.000 0.259 182 N C 0.224 175.701 175.510 -0.056 0.000 1.160 182 N CA 0.258 53.283 53.050 -0.042 0.000 0.946 182 N CB 0.785 39.308 38.487 0.061 0.000 1.156 182 N HN -0.026 nan 8.380 nan 0.000 0.489 183 K N 0.799 121.185 120.400 -0.023 0.000 2.439 183 K HA -0.063 4.257 4.320 -0.000 0.000 0.197 183 K C -0.032 176.598 176.600 0.049 0.000 1.041 183 K CA 0.491 56.773 56.287 -0.008 0.000 0.970 183 K CB 0.034 32.530 32.500 -0.006 0.000 0.773 183 K HN 0.479 nan 8.250 nan 0.000 0.479 184 D N 0.626 121.070 120.400 0.073 0.000 2.453 184 D HA 0.004 4.644 4.640 -0.000 0.000 0.223 184 D C 0.726 177.139 176.300 0.187 0.000 1.183 184 D CA -0.420 53.650 54.000 0.117 0.000 0.933 184 D CB -0.056 40.796 40.800 0.087 0.000 1.038 184 D HN -0.088 nan 8.370 nan 0.000 0.513 185 F N 4.383 124.392 119.950 0.099 0.000 2.065 185 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 185 F C 1.649 177.600 175.800 0.252 0.000 1.112 185 F CA 1.547 59.663 58.000 0.194 0.000 1.212 185 F CB -0.016 39.069 39.000 0.141 0.000 0.975 185 F HN 0.297 nan 8.300 nan 0.000 0.476 186 N N 0.617 119.461 118.700 0.241 0.000 2.166 186 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 186 N C 1.940 177.443 175.510 -0.012 0.000 1.019 186 N CA 1.495 54.602 53.050 0.094 0.000 0.856 186 N CB -0.838 37.730 38.487 0.135 0.000 0.993 186 N HN 0.454 nan 8.380 nan 0.000 0.426 187 A N -0.212 122.629 122.820 0.035 0.000 1.898 187 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 187 A C 2.176 179.757 177.584 -0.005 0.000 1.181 187 A CA 1.261 53.309 52.037 0.018 0.000 0.620 187 A CB -1.142 17.887 19.000 0.049 0.000 0.819 187 A HN 0.542 nan 8.150 nan 0.000 0.442 188 W N 0.843 122.054 121.300 -0.149 0.000 2.355 188 W HA -0.174 4.486 4.660 -0.000 0.000 0.309 188 W C 2.533 178.935 176.519 -0.196 0.000 1.206 188 W CA 1.936 59.171 57.345 -0.182 0.000 1.284 188 W CB -0.611 28.694 29.460 -0.259 0.000 1.145 188 W HN 0.255 nan 8.180 nan 0.000 0.502 189 S N 0.418 115.728 115.700 -0.651 0.000 2.359 189 S HA -0.261 4.209 4.470 -0.000 0.000 0.224 189 S C 1.943 176.324 174.600 -0.364 0.000 1.035 189 S CA 2.027 59.766 58.200 -0.769 0.000 1.018 189 S CB -0.464 62.431 63.200 -0.507 0.000 0.876 189 S HN 0.357 nan 8.310 nan 0.000 0.448 190 K N 0.222 120.489 120.400 -0.221 0.000 2.020 190 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 190 K C 2.304 178.834 176.600 -0.117 0.000 1.050 190 K CA 1.884 58.097 56.287 -0.124 0.000 0.929 190 K CB -0.252 32.196 32.500 -0.087 0.000 0.714 190 K HN 0.285 nan 8.250 nan 0.000 0.443 191 E N -0.216 119.898 120.200 -0.143 0.000 2.152 191 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 191 E C 1.719 178.252 176.600 -0.110 0.000 0.983 191 E CA 0.889 57.225 56.400 -0.105 0.000 0.818 191 E CB -0.120 29.537 29.700 -0.071 0.000 0.758 191 E HN 0.313 nan 8.360 nan 0.000 0.467 192 Y N 0.084 120.129 120.300 -0.425 0.000 2.133 192 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 192 Y C 2.023 177.921 175.900 -0.003 0.000 1.134 192 Y CA 1.880 59.742 58.100 -0.396 0.000 1.133 192 Y CB -0.579 37.208 38.460 -1.123 0.000 0.987 192 Y HN 0.082 nan 8.280 nan 0.000 0.502 193 A N 0.455 123.334 122.820 0.099 0.000 1.930 193 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 193 A C 2.280 179.985 177.584 0.202 0.000 1.175 193 A CA 1.496 53.721 52.037 0.315 0.000 0.627 193 A CB -0.630 18.581 19.000 0.352 0.000 0.815 193 A HN 0.518 nan 8.150 nan 0.000 0.443 194 R N -0.758 119.775 120.500 0.055 0.000 2.105 194 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 194 R C 2.350 178.637 176.300 -0.022 0.000 1.135 194 R CA 1.203 57.306 56.100 0.004 0.000 0.967 194 R CB -0.636 29.640 30.300 -0.040 0.000 0.861 194 R HN 0.555 nan 8.270 nan 0.000 0.442 195 G N 0.283 109.035 108.800 -0.080 0.000 2.446 195 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 195 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 195 G C 1.119 175.890 174.900 -0.214 0.000 1.168 195 G CA 0.731 45.710 45.100 -0.201 0.000 0.771 195 G HN 0.200 nan 8.290 nan 0.000 0.551 196 F N 1.650 121.560 119.950 -0.067 0.000 2.146 196 F HA 0.096 4.622 4.527 -0.000 0.000 0.298 196 F C 3.044 178.819 175.800 -0.042 0.000 1.096 196 F CA 0.970 58.949 58.000 -0.035 0.000 1.275 196 F CB -0.339 38.687 39.000 0.042 0.000 1.008 196 F HN 0.241 nan 8.300 nan 0.000 0.480 197 A N -0.114 122.794 122.820 0.146 0.000 1.930 197 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 197 A C 2.198 179.794 177.584 0.019 0.000 1.175 197 A CA 1.444 53.529 52.037 0.080 0.000 0.627 197 A CB -0.510 18.534 19.000 0.074 0.000 0.815 197 A HN 0.310 nan 8.150 nan 0.000 0.443 198 K N -1.068 119.319 120.400 -0.020 0.000 2.062 198 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 198 K C 2.066 178.646 176.600 -0.033 0.000 1.051 198 K CA 1.571 57.825 56.287 -0.056 0.000 0.941 198 K CB -0.347 32.111 32.500 -0.069 0.000 0.719 198 K HN 0.396 nan 8.250 nan 0.000 0.440 199 T N 0.445 114.981 114.554 -0.030 0.000 2.788 199 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 199 T C 1.848 176.566 174.700 0.029 0.000 1.044 199 T CA 1.523 63.614 62.100 -0.015 0.000 1.139 199 T CB -0.419 68.423 68.868 -0.044 0.000 0.867 199 T HN 0.492 nan 8.240 nan 0.000 0.454 200 G N 1.100 109.931 108.800 0.052 0.000 2.418 200 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 200 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 200 G C 1.504 176.481 174.900 0.128 0.000 1.158 200 G CA 0.912 46.060 45.100 0.081 0.000 0.771 200 G HN 0.440 nan 8.290 nan 0.000 0.545 201 K N 0.340 120.786 120.400 0.076 0.000 2.057 201 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 201 K C 2.719 179.455 176.600 0.226 0.000 1.049 201 K CA 1.384 57.707 56.287 0.060 0.000 0.931 201 K CB -0.164 32.201 32.500 -0.225 0.000 0.714 201 K HN 0.270 nan 8.250 nan 0.000 0.440 202 S N 1.066 116.839 115.700 0.121 0.000 2.368 202 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 202 S C 1.803 176.504 174.600 0.168 0.000 1.030 202 S CA 0.979 59.254 58.200 0.126 0.000 0.999 202 S CB -0.134 63.097 63.200 0.051 0.000 0.844 202 S HN 0.258 nan 8.310 nan 0.000 0.459 203 I N 0.746 121.396 120.570 0.134 0.000 2.361 203 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 203 I C 2.094 178.251 176.117 0.067 0.000 1.133 203 I CA 1.249 62.620 61.300 0.119 0.000 1.413 203 I CB -1.217 36.802 38.000 0.033 0.000 1.073 203 I HN 0.347 nan 8.210 nan 0.000 0.424 204 Y N 1.293 121.556 120.300 -0.062 0.000 2.145 204 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 204 Y C 2.559 178.357 175.900 -0.170 0.000 1.145 204 Y CA 1.750 59.730 58.100 -0.199 0.000 1.148 204 Y CB -0.865 37.491 38.460 -0.174 0.000 0.981 204 Y HN 0.090 nan 8.280 nan 0.000 0.507 205 Y N -0.100 120.106 120.300 -0.158 0.000 2.293 205 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 205 Y C 2.819 178.634 175.900 -0.141 0.000 1.137 205 Y CA 1.684 59.658 58.100 -0.210 0.000 1.202 205 Y CB -0.408 38.014 38.460 -0.063 0.000 0.990 205 Y HN 0.307 nan 8.280 nan 0.000 0.537 206 S N -2.514 113.162 115.700 -0.039 0.000 2.535 206 S HA 0.082 4.552 4.470 -0.000 0.000 0.214 206 S C 0.645 174.715 174.600 -0.883 0.000 0.980 206 S CA 0.644 58.691 58.200 -0.255 0.000 0.907 206 S CB -0.091 63.055 63.200 -0.091 0.000 0.790 206 S HN 0.520 nan 8.310 nan 0.000 0.510 207 H N -0.358 118.277 119.070 -0.725 0.000 2.612 207 H HA 0.507 5.063 4.556 -0.000 0.000 0.193 207 H C 1.866 176.940 175.328 -0.424 0.000 0.875 207 H CA 0.329 55.995 56.048 -0.636 0.000 0.923 207 H CB -0.136 29.554 29.762 -0.121 0.000 1.170 207 H HN 0.360 nan 8.280 nan 0.000 0.459 208 A N 1.142 123.770 122.820 -0.321 0.000 2.132 208 A HA 0.135 4.455 4.320 -0.000 0.000 0.213 208 A C 1.166 178.517 177.584 -0.388 0.000 1.154 208 A CA 0.513 52.182 52.037 -0.613 0.000 0.753 208 A CB -0.314 18.021 19.000 -1.109 0.000 0.826 208 A HN 0.375 nan 8.150 nan 0.000 0.469 209 S N -1.289 114.256 115.700 -0.259 0.000 2.580 209 S HA 0.162 4.632 4.470 -0.000 0.000 0.266 209 S C 0.966 175.754 174.600 0.314 0.000 1.354 209 S CA 0.338 58.410 58.200 -0.215 0.000 1.008 209 S CB 0.299 63.106 63.200 -0.654 0.000 0.898 209 S HN 0.255 nan 8.310 nan 0.000 0.555 210 M N 2.285 122.036 119.600 0.251 0.000 2.267 210 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 210 M C 2.003 178.271 176.300 -0.052 0.000 1.063 210 M CA 1.951 57.394 55.300 0.238 0.000 1.090 210 M CB -1.252 31.446 32.600 0.163 0.000 1.392 210 M HN 0.906 nan 8.290 nan 0.000 0.422 211 S N -2.155 113.461 115.700 -0.140 0.000 2.522 211 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 211 S C 0.508 174.880 174.600 -0.379 0.000 0.986 211 S CA -0.113 57.911 58.200 -0.292 0.000 0.929 211 S CB -0.901 62.095 63.200 -0.340 0.000 0.769 211 S HN 0.575 nan 8.310 nan 0.000 0.529 212 H N 2.632 121.611 119.070 -0.152 0.000 2.551 212 H HA 0.500 5.056 4.556 -0.000 0.000 0.358 212 H C 0.925 176.022 175.328 -0.384 0.000 1.151 212 H CA 0.338 56.296 56.048 -0.151 0.000 1.374 212 H CB 0.850 30.635 29.762 0.039 0.000 1.473 212 H HN 0.347 nan 8.280 nan 0.000 0.574 213 S N 0.794 116.385 115.700 -0.183 0.000 2.606 213 S HA -0.078 4.392 4.470 -0.000 0.000 0.257 213 S C 0.860 175.213 174.600 -0.412 0.000 1.327 213 S CA -0.623 57.344 58.200 -0.388 0.000 0.984 213 S CB 0.375 63.489 63.200 -0.144 0.000 0.941 213 S HN 0.801 nan 8.310 nan 0.000 0.576 214 W N 0.091 121.302 121.300 -0.149 0.000 2.388 214 W HA -0.019 4.641 4.660 -0.000 0.000 0.294 214 W C 1.876 178.488 176.519 0.155 0.000 1.212 214 W CA 0.537 57.825 57.345 -0.095 0.000 1.271 214 W CB -0.370 29.082 29.460 -0.014 0.000 1.126 214 W HN 0.633 nan 8.180 nan 0.000 0.535 215 D N 0.172 120.782 120.400 0.349 0.000 2.144 215 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 215 D C 1.405 177.936 176.300 0.385 0.000 0.978 215 D CA 1.495 55.699 54.000 0.340 0.000 0.833 215 D CB -0.599 40.337 40.800 0.227 0.000 0.961 215 D HN 0.090 nan 8.370 nan 0.000 0.470 216 D N -0.647 119.960 120.400 0.345 0.000 2.144 216 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 216 D C 1.801 178.442 176.300 0.569 0.000 0.978 216 D CA 0.588 54.846 54.000 0.431 0.000 0.833 216 D CB -0.157 40.828 40.800 0.309 0.000 0.961 216 D HN 0.252 nan 8.370 nan 0.000 0.470 217 W N 1.094 122.540 121.300 0.244 0.000 2.379 217 W HA -0.060 4.600 4.660 0.000 0.000 0.307 217 W C 2.208 179.006 176.519 0.464 0.000 1.200 217 W CA 0.870 58.390 57.345 0.291 0.000 1.297 217 W CB -1.107 28.264 29.460 -0.148 0.000 1.140 217 W HN 0.049 nan 8.180 nan 0.000 0.507 218 D N -1.634 119.233 120.400 0.778 0.000 2.123 218 D HA -0.301 4.339 4.640 -0.000 0.000 0.196 218 D C 2.046 178.626 176.300 0.465 0.000 0.992 218 D CA 1.573 56.023 54.000 0.752 0.000 0.833 218 D CB -0.523 40.676 40.800 0.666 0.000 0.954 218 D HN 0.155 nan 8.370 nan 0.000 0.455 219 Y N 0.443 120.922 120.300 0.299 0.000 2.200 219 Y HA -0.034 4.516 4.550 -0.000 0.000 0.290 219 Y C 2.159 178.077 175.900 0.030 0.000 1.137 219 Y CA 1.676 59.858 58.100 0.136 0.000 1.163 219 Y CB -0.548 37.969 38.460 0.096 0.000 0.988 219 Y HN 0.052 nan 8.280 nan 0.000 0.518 220 A N 0.498 123.409 122.820 0.152 0.000 1.902 220 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 220 A C 2.415 180.051 177.584 0.087 0.000 1.181 220 A CA 1.891 53.956 52.037 0.048 0.000 0.623 220 A CB -1.494 17.582 19.000 0.126 0.000 0.818 220 A HN 0.586 nan 8.150 nan 0.000 0.443 221 A N -0.106 122.819 122.820 0.175 0.000 1.902 221 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 221 A C 2.137 179.335 177.584 -0.643 0.000 1.181 221 A CA 2.066 54.014 52.037 -0.148 0.000 0.623 221 A CB -0.497 18.261 19.000 -0.404 0.000 0.818 221 A HN 0.588 nan 8.150 nan 0.000 0.443 222 K N 0.116 120.112 120.400 -0.673 0.000 1.991 222 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 222 K C 1.954 178.362 176.600 -0.320 0.000 1.049 222 K CA 2.329 58.342 56.287 -0.457 0.000 0.932 222 K CB -0.461 31.942 32.500 -0.160 0.000 0.717 222 K HN 0.445 nan 8.250 nan 0.000 0.441 223 V N -0.442 119.238 119.914 -0.390 0.000 2.548 223 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 223 V C 2.211 178.230 176.094 -0.125 0.000 1.055 223 V CA 2.115 64.238 62.300 -0.294 0.000 1.065 223 V CB -1.206 30.361 31.823 -0.427 0.000 0.681 223 V HN 0.567 nan 8.190 nan 0.000 0.462 224 T N -1.853 112.668 114.554 -0.056 0.000 3.014 224 T HA 0.111 4.461 4.350 -0.000 0.000 0.263 224 T C 1.930 176.696 174.700 0.110 0.000 1.078 224 T CA 1.272 63.440 62.100 0.112 0.000 1.135 224 T CB -0.407 68.615 68.868 0.257 0.000 0.895 224 T HN 0.445 nan 8.240 nan 0.000 0.480 225 L N 0.550 121.710 121.223 -0.106 0.000 2.240 225 L HA 0.195 4.535 4.340 -0.000 0.000 0.211 225 L C 3.181 179.961 176.870 -0.149 0.000 1.106 225 L CA 0.875 55.531 54.840 -0.307 0.000 0.793 225 L CB -0.555 41.194 42.059 -0.515 0.000 0.927 225 L HN 0.384 nan 8.230 nan 0.000 0.446 226 A N 0.095 122.861 122.820 -0.090 0.000 1.897 226 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 226 A C 2.017 179.613 177.584 0.020 0.000 1.181 226 A CA 1.498 53.512 52.037 -0.038 0.000 0.620 226 A CB -0.441 18.531 19.000 -0.048 0.000 0.821 226 A HN 0.362 nan 8.150 nan 0.000 0.443 227 N N 0.478 119.218 118.700 0.067 0.000 2.120 227 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 227 N C 2.004 177.617 175.510 0.172 0.000 1.024 227 N CA 1.658 54.835 53.050 0.211 0.000 0.852 227 N CB -0.449 38.220 38.487 0.305 0.000 1.003 227 N HN 0.433 nan 8.380 nan 0.000 0.424 228 S N 1.229 116.994 115.700 0.109 0.000 2.356 228 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 228 S C 1.933 176.640 174.600 0.178 0.000 1.032 228 S CA 1.064 59.338 58.200 0.124 0.000 1.005 228 S CB -0.247 62.983 63.200 0.050 0.000 0.867 228 S HN 0.432 nan 8.310 nan 0.000 0.449 229 Q N 0.865 120.705 119.800 0.067 0.000 2.020 229 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 229 Q C 2.334 178.406 176.000 0.120 0.000 0.982 229 Q CA 1.371 57.218 55.803 0.073 0.000 0.838 229 Q CB -0.209 28.540 28.738 0.018 0.000 0.899 229 Q HN 0.452 nan 8.270 nan 0.000 0.423 230 K N 0.248 120.705 120.400 0.095 0.000 2.002 230 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 230 K C 2.116 178.828 176.600 0.186 0.000 1.048 230 K CA 1.547 57.888 56.287 0.089 0.000 0.930 230 K CB -0.479 32.003 32.500 -0.030 0.000 0.714 230 K HN 0.270 nan 8.250 nan 0.000 0.438 231 G N 0.149 108.982 108.800 0.054 0.000 2.469 231 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 231 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 231 G C 1.441 176.290 174.900 -0.085 0.000 1.150 231 G CA 1.546 46.476 45.100 -0.283 0.000 0.763 231 G HN 0.389 nan 8.290 nan 0.000 0.561 232 T N 1.616 116.236 114.554 0.108 0.000 2.746 232 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 232 T C 2.817 177.668 174.700 0.252 0.000 1.039 232 T CA 1.618 63.832 62.100 0.191 0.000 1.142 232 T CB -0.416 68.596 68.868 0.241 0.000 0.866 232 T HN 0.397 nan 8.240 nan 0.000 0.444 233 A N 1.334 124.315 122.820 0.269 0.000 1.933 233 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 233 A C 2.622 180.459 177.584 0.422 0.000 1.175 233 A CA 1.893 54.129 52.037 0.331 0.000 0.628 233 A CB -1.345 17.864 19.000 0.349 0.000 0.814 233 A HN 0.520 nan 8.150 nan 0.000 0.444 234 G N -1.869 107.191 108.800 0.432 0.000 2.418 234 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 234 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 234 G C 1.471 176.498 174.900 0.211 0.000 1.158 234 G CA 1.186 46.470 45.100 0.307 0.000 0.771 234 G HN 0.506 nan 8.290 nan 0.000 0.545 235 Y N 0.711 121.141 120.300 0.216 0.000 2.145 235 Y HA 0.011 4.561 4.550 -0.000 0.000 0.286 235 Y C 2.808 178.849 175.900 0.236 0.000 1.145 235 Y CA 0.981 59.215 58.100 0.224 0.000 1.148 235 Y CB -0.240 38.280 38.460 0.100 0.000 0.981 235 Y HN 0.115 nan 8.280 nan 0.000 0.507 236 I N -1.508 119.285 120.570 0.373 0.000 2.264 236 I HA -0.366 3.804 4.170 -0.000 0.000 0.248 236 I C 2.139 178.440 176.117 0.306 0.000 1.111 236 I CA 1.564 63.037 61.300 0.288 0.000 1.382 236 I CB -0.528 37.602 38.000 0.217 0.000 1.060 236 I HN 0.207 nan 8.210 nan 0.000 0.418 237 Y N 1.964 122.376 120.300 0.186 0.000 2.145 237 Y HA -0.309 4.241 4.550 -0.000 0.000 0.286 237 Y C 2.727 178.682 175.900 0.091 0.000 1.145 237 Y CA 1.845 60.027 58.100 0.137 0.000 1.148 237 Y CB -0.290 38.270 38.460 0.167 0.000 0.981 237 Y HN -0.027 nan 8.280 nan 0.000 0.507 238 R N 0.127 120.656 120.500 0.048 0.000 2.081 238 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 238 R C 2.111 178.385 176.300 -0.043 0.000 1.131 238 R CA 1.954 57.969 56.100 -0.141 0.000 0.960 238 R CB -1.542 28.618 30.300 -0.233 0.000 0.856 238 R HN 0.449 nan 8.270 nan 0.000 0.436 239 F N 0.492 120.410 119.950 -0.053 0.000 2.075 239 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 239 F C 1.717 177.347 175.800 -0.283 0.000 1.113 239 F CA 1.707 59.618 58.000 -0.147 0.000 1.218 239 F CB -0.395 38.541 39.000 -0.107 0.000 0.984 239 F HN 0.027 nan 8.300 nan 0.000 0.472 240 L N -0.484 120.587 121.223 -0.254 0.000 2.012 240 L HA -0.302 4.038 4.340 -0.000 0.000 0.210 240 L C 2.707 179.280 176.870 -0.495 0.000 1.073 240 L CA 1.670 56.249 54.840 -0.434 0.000 0.748 240 L CB -1.131 40.782 42.059 -0.243 0.000 0.891 240 L HN 0.278 nan 8.230 nan 0.000 0.431 241 H N -0.310 118.474 119.070 -0.477 0.000 2.357 241 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 241 H C 1.864 176.973 175.328 -0.364 0.000 1.082 241 H CA 1.600 57.393 56.048 -0.425 0.000 1.342 241 H CB 0.093 29.559 29.762 -0.492 0.000 1.389 241 H HN 0.375 nan 8.280 nan 0.000 0.511 242 D N 0.344 120.577 120.400 -0.279 0.000 2.117 242 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 242 D C 2.246 178.338 176.300 -0.347 0.000 0.987 242 D CA 1.281 55.108 54.000 -0.287 0.000 0.829 242 D CB -0.200 40.418 40.800 -0.304 0.000 0.961 242 D HN 0.355 nan 8.370 nan 0.000 0.460 243 V N -2.250 117.332 119.914 -0.554 0.000 3.406 243 V HA 0.088 4.208 4.120 -0.000 0.000 0.263 243 V C 1.981 177.909 176.094 -0.276 0.000 1.172 243 V CA 0.852 62.855 62.300 -0.494 0.000 1.140 243 V CB 0.209 31.462 31.823 -0.951 0.000 0.784 243 V HN -0.079 nan 8.190 nan 0.000 0.467 244 S N 0.933 116.457 115.700 -0.293 0.000 2.404 244 S HA 0.048 4.518 4.470 -0.000 0.000 0.223 244 S C 1.504 176.024 174.600 -0.134 0.000 1.040 244 S CA 1.188 59.272 58.200 -0.194 0.000 0.957 244 S CB -0.124 62.907 63.200 -0.282 0.000 0.826 244 S HN 0.761 nan 8.310 nan 0.000 0.491 245 E N 0.787 120.902 120.200 -0.142 0.000 2.394 245 E HA 0.310 4.660 4.350 -0.000 0.000 0.191 245 E C 0.563 177.120 176.600 -0.071 0.000 1.044 245 E CA -0.164 56.183 56.400 -0.089 0.000 0.939 245 E CB 0.199 29.856 29.700 -0.071 0.000 1.089 245 E HN 0.431 nan 8.360 nan 0.000 0.456 246 G N 2.202 110.956 108.800 -0.076 0.000 2.393 246 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.299 246 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.299 246 G C -0.435 174.431 174.900 -0.055 0.000 0.990 246 G CA 0.029 45.096 45.100 -0.055 0.000 1.118 246 G HN 0.195 nan 8.290 nan 0.000 0.513 247 N N 0.402 119.054 118.700 -0.081 0.000 2.458 247 N HA 0.461 5.201 4.740 -0.000 0.000 0.270 247 N C -0.466 175.010 175.510 -0.056 0.000 1.102 247 N CA -0.293 52.716 53.050 -0.069 0.000 0.967 247 N CB 1.405 39.840 38.487 -0.088 0.000 1.078 247 N HN 0.387 nan 8.380 nan 0.000 0.471 248 D N 1.697 122.081 120.400 -0.028 0.000 2.425 248 D HA 0.317 4.957 4.640 -0.000 0.000 0.240 248 D C -1.727 174.580 176.300 0.011 0.000 1.080 248 D CA -1.981 52.013 54.000 -0.009 0.000 0.836 248 D CB 1.619 42.420 40.800 0.002 0.000 1.125 248 D HN 0.268 nan 8.370 nan 0.000 0.525 249 P HA -0.065 nan 4.420 nan 0.000 0.224 249 P C 0.820 178.161 177.300 0.068 0.000 1.157 249 P CA 0.423 63.569 63.100 0.078 0.000 0.799 249 P CB 0.211 32.004 31.700 0.156 0.000 0.809 250 S N 0.097 115.827 115.700 0.049 0.000 2.607 250 S HA 0.017 4.486 4.470 -0.000 0.000 0.224 250 S C 1.098 175.719 174.600 0.035 0.000 0.969 250 S CA -0.148 58.077 58.200 0.042 0.000 0.927 250 S CB -1.689 61.531 63.200 0.033 0.000 0.772 250 S HN 0.076 nan 8.310 nan 0.000 0.533 251 V N 0.632 120.564 119.914 0.030 0.000 2.655 251 V HA 0.357 4.477 4.120 -0.000 0.000 0.273 251 V C 1.462 177.571 176.094 0.025 0.000 0.957 251 V CA 0.199 62.513 62.300 0.024 0.000 1.167 251 V CB -1.829 30.005 31.823 0.018 0.000 0.923 251 V HN 0.833 nan 8.190 nan 0.000 0.462 252 G N 2.912 111.727 108.800 0.025 0.000 2.187 252 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 252 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 252 G C 0.235 175.151 174.900 0.028 0.000 1.000 252 G CA 0.797 45.912 45.100 0.025 0.000 0.718 252 G HN 1.300 nan 8.290 nan 0.000 0.519 253 K N -0.613 119.806 120.400 0.031 0.000 2.106 253 K HA 0.587 4.907 4.320 -0.000 0.000 0.246 253 K C 0.146 176.767 176.600 0.036 0.000 0.987 253 K CA -1.153 55.154 56.287 0.034 0.000 0.904 253 K CB 0.960 33.482 32.500 0.037 0.000 1.071 253 K HN -0.031 nan 8.250 nan 0.000 0.453 254 N N 0.449 119.171 118.700 0.037 0.000 2.453 254 N HA 0.061 4.801 4.740 -0.000 0.000 0.253 254 N C -0.810 174.726 175.510 0.044 0.000 1.252 254 N CA -0.272 52.802 53.050 0.041 0.000 0.917 254 N CB 1.036 39.548 38.487 0.041 0.000 1.117 254 N HN 0.355 nan 8.380 nan 0.000 0.442 255 V N 3.251 123.195 119.914 0.050 0.000 2.259 255 V HA 0.172 4.292 4.120 -0.000 0.000 0.267 255 V C 1.325 177.457 176.094 0.065 0.000 1.051 255 V CA -0.387 61.944 62.300 0.052 0.000 0.830 255 V CB 0.688 32.544 31.823 0.056 0.000 1.080 255 V HN 0.571 nan 8.190 nan 0.000 0.467 256 K N 2.282 122.715 120.400 0.055 0.000 2.305 256 K HA 0.174 4.494 4.320 -0.000 0.000 0.199 256 K C 0.273 176.915 176.600 0.071 0.000 1.047 256 K CA 0.687 57.015 56.287 0.068 0.000 0.976 256 K CB 0.547 33.079 32.500 0.054 0.000 0.765 256 K HN 0.663 nan 8.250 nan 0.000 0.474 257 E N 0.193 120.414 120.200 0.034 0.000 2.366 257 E HA 0.376 4.726 4.350 -0.000 0.000 0.278 257 E C -1.346 175.228 176.600 -0.044 0.000 0.923 257 E CA -0.499 55.897 56.400 -0.007 0.000 0.761 257 E CB 2.367 32.032 29.700 -0.059 0.000 1.231 257 E HN -0.088 nan 8.360 nan 0.000 0.443 258 L N 1.475 122.645 121.223 -0.089 0.000 2.354 258 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 258 L C -0.924 175.785 176.870 -0.269 0.000 1.005 258 L CA -1.146 53.632 54.840 -0.103 0.000 0.819 258 L CB 2.018 44.070 42.059 -0.012 0.000 1.311 258 L HN 0.242 nan 8.230 nan 0.000 0.423 259 V N 1.679 121.423 119.914 -0.282 0.000 2.540 259 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 259 V C -0.155 175.743 176.094 -0.327 0.000 1.035 259 V CA -0.571 61.484 62.300 -0.408 0.000 0.873 259 V CB 1.800 33.423 31.823 -0.333 0.000 0.992 259 V HN 0.824 nan 8.190 nan 0.000 0.428 260 A N 4.358 126.950 122.820 -0.380 0.000 2.271 260 A HA 0.712 5.032 4.320 -0.000 0.000 0.317 260 A C -1.330 176.232 177.584 -0.035 0.000 1.245 260 A CA -0.401 51.544 52.037 -0.154 0.000 0.857 260 A CB 0.499 19.456 19.000 -0.071 0.000 1.175 260 A HN 0.825 nan 8.150 nan 0.000 0.512 261 Y N 4.204 124.420 120.300 -0.140 0.000 2.587 261 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 261 Y C -0.693 175.193 175.900 -0.023 0.000 0.980 261 Y CA -1.283 56.731 58.100 -0.143 0.000 1.272 261 Y CB 0.479 38.818 38.460 -0.203 0.000 1.094 261 Y HN 0.544 nan 8.280 nan 0.000 0.503 262 I N 4.658 125.119 120.570 -0.183 0.000 2.336 262 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 262 I C -0.077 175.924 176.117 -0.194 0.000 0.991 262 I CA -0.508 60.757 61.300 -0.057 0.000 1.227 262 I CB 1.311 39.459 38.000 0.247 0.000 1.366 262 I HN 0.427 nan 8.210 nan 0.000 0.466 263 S N 4.239 119.859 115.700 -0.133 0.000 2.420 263 S HA 0.314 4.784 4.470 -0.000 0.000 0.313 263 S C 0.045 174.628 174.600 -0.028 0.000 1.079 263 S CA -0.535 57.591 58.200 -0.122 0.000 1.104 263 S CB 1.036 64.174 63.200 -0.104 0.000 0.969 263 S HN 0.544 nan 8.310 nan 0.000 0.471 264 T N 2.878 117.440 114.554 0.013 0.000 2.856 264 T HA 0.244 4.594 4.350 -0.000 0.000 0.292 264 T C 0.659 175.321 174.700 -0.064 0.000 0.980 264 T CA -0.181 61.933 62.100 0.023 0.000 1.091 264 T CB 1.122 70.111 68.868 0.202 0.000 0.936 264 T HN 0.537 nan 8.240 nan 0.000 0.503 265 S N 1.587 117.189 115.700 -0.164 0.000 2.558 265 S HA 0.164 4.634 4.470 -0.000 0.000 0.287 265 S C 1.604 176.154 174.600 -0.083 0.000 1.321 265 S CA -0.071 58.034 58.200 -0.158 0.000 1.048 265 S CB 0.200 63.232 63.200 -0.279 0.000 0.844 265 S HN 0.889 nan 8.310 nan 0.000 0.512 266 G N 2.221 110.989 108.800 -0.054 0.000 2.880 266 G HA2 0.072 4.032 3.960 -0.000 0.000 0.209 266 G HA3 0.072 4.032 3.960 -0.000 0.000 0.209 266 G C 0.358 175.260 174.900 0.003 0.000 1.157 266 G CA -0.171 44.920 45.100 -0.015 0.000 0.779 266 G HN 0.815 nan 8.290 nan 0.000 0.539 267 E N 1.322 121.515 120.200 -0.013 0.000 2.414 267 E HA 0.085 4.435 4.350 -0.000 0.000 0.263 267 E C 0.017 176.674 176.600 0.093 0.000 1.000 267 E CA -0.360 56.061 56.400 0.036 0.000 0.914 267 E CB 0.412 30.125 29.700 0.022 0.000 0.948 267 E HN 0.096 nan 8.360 nan 0.000 0.444 268 K N 3.832 124.302 120.400 0.116 0.000 2.511 268 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 268 K C -0.287 176.441 176.600 0.212 0.000 1.008 268 K CA 0.740 57.106 56.287 0.130 0.000 1.050 268 K CB 0.220 32.778 32.500 0.096 0.000 0.889 268 K HN 0.659 nan 8.250 nan 0.000 0.484 269 D N 0.378 120.894 120.400 0.195 0.000 3.077 269 D HA -0.222 4.418 4.640 -0.000 0.000 0.212 269 D C 0.870 177.418 176.300 0.414 0.000 1.125 269 D CA 1.166 55.314 54.000 0.247 0.000 0.970 269 D CB -1.009 39.896 40.800 0.175 0.000 1.110 269 D HN 0.725 nan 8.370 nan 0.000 0.419 270 A N 0.718 123.731 122.820 0.322 0.000 1.969 270 A HA 0.263 4.583 4.320 -0.000 0.000 0.218 270 A C 1.608 179.321 177.584 0.216 0.000 1.169 270 A CA 1.711 53.822 52.037 0.123 0.000 0.635 270 A CB -0.284 18.628 19.000 -0.146 0.000 0.810 270 A HN 0.357 nan 8.150 nan 0.000 0.445 271 G N -1.766 107.200 108.800 0.276 0.000 2.572 271 G HA2 0.451 4.411 3.960 -0.000 0.000 0.261 271 G HA3 0.451 4.411 3.960 -0.000 0.000 0.261 271 G C -0.294 174.824 174.900 0.364 0.000 1.197 271 G CA 0.590 45.919 45.100 0.381 0.000 0.870 271 G HN 0.313 nan 8.290 nan 0.000 0.548 272 T N -1.399 113.339 114.554 0.307 0.000 2.896 272 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 272 T C -0.537 174.209 174.700 0.077 0.000 1.108 272 T CA -0.662 61.542 62.100 0.173 0.000 1.004 272 T CB 1.931 70.870 68.868 0.119 0.000 1.159 272 T HN 0.275 nan 8.240 nan 0.000 0.499 273 D N 1.469 121.884 120.400 0.025 0.000 2.398 273 D HA 0.221 4.861 4.640 -0.000 0.000 0.210 273 D C -0.252 175.905 176.300 -0.237 0.000 1.094 273 D CA -0.034 53.914 54.000 -0.086 0.000 0.839 273 D CB 0.466 41.225 40.800 -0.067 0.000 0.963 273 D HN 0.483 nan 8.370 nan 0.000 0.506 274 D N -0.012 120.309 120.400 -0.132 0.000 2.377 274 D HA 0.051 4.691 4.640 -0.000 0.000 0.245 274 D C 0.181 176.342 176.300 -0.231 0.000 1.196 274 D CA -0.101 53.806 54.000 -0.156 0.000 0.962 274 D CB 0.508 41.326 40.800 0.031 0.000 1.127 274 D HN -0.007 nan 8.370 nan 0.000 0.471 275 Y N 0.235 120.547 120.300 0.019 0.000 2.497 275 Y HA 0.165 4.715 4.550 -0.000 0.000 0.334 275 Y C 0.749 176.566 175.900 -0.140 0.000 1.199 275 Y CA 0.012 58.068 58.100 -0.073 0.000 1.425 275 Y CB 0.318 38.817 38.460 0.065 0.000 1.291 275 Y HN -0.060 nan 8.280 nan 0.000 0.562 276 M N 3.775 123.248 119.600 -0.212 0.000 2.395 276 M HA 0.390 4.870 4.480 -0.000 0.000 0.307 276 M C -1.465 174.644 176.300 -0.318 0.000 1.091 276 M CA -1.190 53.950 55.300 -0.266 0.000 0.919 276 M CB 1.790 33.968 32.600 -0.704 0.000 1.662 276 M HN 0.607 nan 8.290 nan 0.000 0.440 277 Y N 1.155 121.492 120.300 0.063 0.000 2.605 277 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 277 Y C -0.882 175.095 175.900 0.127 0.000 1.036 277 Y CA -1.039 57.137 58.100 0.126 0.000 1.065 277 Y CB 1.985 40.534 38.460 0.148 0.000 1.288 277 Y HN 0.571 nan 8.280 nan 0.000 0.481 278 F N 0.370 120.343 119.950 0.038 0.000 2.551 278 F HA 0.876 5.403 4.527 -0.000 0.000 0.316 278 F C -0.345 175.219 175.800 -0.393 0.000 1.089 278 F CA -0.689 57.144 58.000 -0.278 0.000 0.915 278 F CB 1.867 40.490 39.000 -0.628 0.000 1.186 278 F HN 0.549 nan 8.300 nan 0.000 0.456 279 G N 4.749 112.442 108.800 -1.844 0.000 2.695 279 G HA2 0.683 4.643 3.960 -0.000 0.000 0.290 279 G HA3 0.683 4.643 3.960 -0.000 0.000 0.290 279 G C -1.901 171.740 174.900 -2.097 0.000 1.410 279 G CA -0.806 43.134 45.100 -1.934 0.000 0.844 279 G HN 1.005 nan 8.290 nan 0.000 0.478 280 I N -2.554 117.303 120.570 -1.188 0.000 2.894 280 I HA 0.843 5.013 4.170 -0.000 0.000 0.302 280 I C -1.257 174.796 176.117 -0.106 0.000 1.188 280 I CA -1.221 59.764 61.300 -0.526 0.000 1.014 280 I CB 2.832 40.757 38.000 -0.125 0.000 1.242 280 I HN 0.486 nan 8.210 nan 0.000 0.430 281 K N 2.949 123.414 120.400 0.109 0.000 2.471 281 K HA 0.517 4.837 4.320 -0.000 0.000 0.252 281 K C -0.462 176.194 176.600 0.094 0.000 0.938 281 K CA -0.388 56.000 56.287 0.169 0.000 0.796 281 K CB 1.943 34.598 32.500 0.259 0.000 1.161 281 K HN 0.938 nan 8.250 nan 0.000 0.425 282 T N 0.190 114.786 114.554 0.069 0.000 2.788 282 T HA 0.227 4.577 4.350 -0.000 0.000 0.280 282 T C 1.066 175.794 174.700 0.045 0.000 0.984 282 T CA -0.491 61.641 62.100 0.054 0.000 0.972 282 T CB 0.979 69.874 68.868 0.046 0.000 1.039 282 T HN 0.599 nan 8.240 nan 0.000 0.530 283 K N -0.082 120.341 120.400 0.038 0.000 2.211 283 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 283 K C 0.764 177.378 176.600 0.023 0.000 1.050 283 K CA 1.099 57.404 56.287 0.030 0.000 0.945 283 K CB -0.067 32.449 32.500 0.027 0.000 0.732 283 K HN 0.528 nan 8.250 nan 0.000 0.451 284 D N -0.526 119.888 120.400 0.023 0.000 2.325 284 D HA 0.070 4.710 4.640 -0.000 0.000 0.225 284 D C 0.906 177.214 176.300 0.014 0.000 1.096 284 D CA 0.435 54.445 54.000 0.017 0.000 0.844 284 D CB 0.680 41.490 40.800 0.016 0.000 0.925 284 D HN 0.357 nan 8.370 nan 0.000 0.513 285 G N 0.612 109.423 108.800 0.019 0.000 2.179 285 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.260 285 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.260 285 G C 0.437 175.348 174.900 0.018 0.000 0.977 285 G CA -0.117 44.992 45.100 0.016 0.000 0.641 285 G HN 0.155 nan 8.290 nan 0.000 0.533 286 K N 1.525 121.937 120.400 0.020 0.000 2.237 286 K HA 0.572 4.892 4.320 -0.000 0.000 0.270 286 K C 0.711 177.327 176.600 0.027 0.000 1.015 286 K CA 0.662 56.957 56.287 0.013 0.000 0.949 286 K CB 1.220 33.724 32.500 0.007 0.000 0.976 286 K HN 0.634 nan 8.250 nan 0.000 0.472 287 T N -1.078 113.484 114.554 0.013 0.000 2.916 287 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 287 T C -0.789 173.857 174.700 -0.090 0.000 1.064 287 T CA -0.928 61.191 62.100 0.031 0.000 1.011 287 T CB 2.305 71.257 68.868 0.139 0.000 1.152 287 T HN 0.474 nan 8.240 nan 0.000 0.510 288 Q N 0.148 119.825 119.800 -0.205 0.000 2.295 288 Q HA 0.452 4.792 4.340 -0.000 0.000 0.268 288 Q C -1.817 173.754 176.000 -0.715 0.000 1.010 288 Q CA -0.472 55.024 55.803 -0.512 0.000 0.856 288 Q CB 2.509 30.837 28.738 -0.682 0.000 1.349 288 Q HN 0.854 nan 8.270 nan 0.000 0.412 289 E N 2.725 122.527 120.200 -0.664 0.000 2.277 289 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 289 E C -1.472 174.897 176.600 -0.385 0.000 0.901 289 E CA -0.614 55.558 56.400 -0.380 0.000 0.782 289 E CB 1.503 31.159 29.700 -0.072 0.000 1.228 289 E HN 0.463 nan 8.360 nan 0.000 0.424 290 W N 2.185 123.478 121.300 -0.013 0.000 2.915 290 W HA 0.236 4.896 4.660 -0.000 0.000 0.337 290 W C -0.575 176.061 176.519 0.195 0.000 1.102 290 W CA -0.656 56.751 57.345 0.102 0.000 1.224 290 W CB 1.682 31.177 29.460 0.059 0.000 1.416 290 W HN 0.574 nan 8.180 nan 0.000 0.503 291 E N 1.529 121.987 120.200 0.429 0.000 2.200 291 E HA 0.432 4.782 4.350 -0.000 0.000 0.283 291 E C -0.449 176.246 176.600 0.158 0.000 1.015 291 E CA -0.586 55.877 56.400 0.105 0.000 0.819 291 E CB 1.448 31.140 29.700 -0.014 0.000 1.081 291 E HN 0.314 nan 8.360 nan 0.000 0.397 292 M N 3.542 123.128 119.600 -0.023 0.000 2.264 292 M HA 0.188 4.668 4.480 -0.000 0.000 0.340 292 M C -0.888 175.332 176.300 -0.133 0.000 1.420 292 M CA 0.136 55.275 55.300 -0.269 0.000 1.254 292 M CB 0.004 32.187 32.600 -0.696 0.000 1.575 292 M HN 0.559 nan 8.290 nan 0.000 0.452 293 D N 2.393 122.856 120.400 0.105 0.000 2.857 293 D HA 0.475 5.115 4.640 -0.000 0.000 0.227 293 D C -1.321 175.072 176.300 0.155 0.000 1.192 293 D CA -0.381 53.704 54.000 0.142 0.000 0.857 293 D CB 1.542 42.362 40.800 0.033 0.000 1.645 293 D HN 0.365 nan 8.370 nan 0.000 0.482 294 N N 2.457 121.177 118.700 0.034 0.000 2.405 294 N HA 0.363 5.103 4.740 -0.000 0.000 0.285 294 N C -2.019 173.391 175.510 -0.165 0.000 1.262 294 N CA -1.398 51.543 53.050 -0.183 0.000 0.773 294 N CB 1.807 39.908 38.487 -0.644 0.000 1.490 294 N HN 0.143 nan 8.380 nan 0.000 0.486 295 P HA -0.088 nan 4.420 nan 0.000 0.216 295 P C 0.666 177.925 177.300 -0.069 0.000 1.153 295 P CA 1.249 64.297 63.100 -0.087 0.000 0.858 295 P CB 0.093 31.755 31.700 -0.063 0.000 0.789 296 G N -0.920 107.814 108.800 -0.111 0.000 2.489 296 G HA2 0.021 3.981 3.960 -0.000 0.000 0.271 296 G HA3 0.021 3.981 3.960 -0.000 0.000 0.271 296 G C -0.430 174.509 174.900 0.065 0.000 1.427 296 G CA -0.558 44.550 45.100 0.014 0.000 1.057 296 G HN 0.184 nan 8.290 nan 0.000 0.532 297 N N 0.450 119.229 118.700 0.131 0.000 2.401 297 N HA 0.077 4.817 4.740 -0.000 0.000 0.255 297 N C -0.784 174.840 175.510 0.190 0.000 1.110 297 N CA -0.444 52.675 53.050 0.116 0.000 0.949 297 N CB 0.299 38.837 38.487 0.084 0.000 1.110 297 N HN 0.295 nan 8.380 nan 0.000 0.490 298 D N 2.815 123.317 120.400 0.170 0.000 2.329 298 D HA 0.069 4.709 4.640 -0.000 0.000 0.246 298 D C 0.270 176.651 176.300 0.135 0.000 1.111 298 D CA 0.145 54.237 54.000 0.152 0.000 0.941 298 D CB 0.655 41.569 40.800 0.190 0.000 1.169 298 D HN 0.521 nan 8.370 nan 0.000 0.441 299 F N -0.586 119.439 119.950 0.126 0.000 2.866 299 F HA -0.262 4.265 4.527 -0.000 0.000 0.254 299 F C 0.778 176.636 175.800 0.097 0.000 1.009 299 F CA 0.357 58.397 58.000 0.066 0.000 0.907 299 F CB -1.635 37.285 39.000 -0.133 0.000 0.859 299 F HN 0.199 nan 8.300 nan 0.000 0.842 300 M N -0.499 119.180 119.600 0.132 0.000 2.283 300 M HA 0.209 4.689 4.480 -0.000 0.000 0.314 300 M C 1.026 177.402 176.300 0.127 0.000 1.153 300 M CA -0.339 55.033 55.300 0.120 0.000 1.084 300 M CB 0.849 33.480 32.600 0.052 0.000 1.468 300 M HN 0.118 nan 8.290 nan 0.000 0.474 301 T N 1.774 116.398 114.554 0.117 0.000 2.871 301 T HA 0.160 4.510 4.350 -0.000 0.000 0.296 301 T C 1.048 175.777 174.700 0.049 0.000 0.998 301 T CA 1.381 63.536 62.100 0.092 0.000 1.162 301 T CB 0.001 68.921 68.868 0.086 0.000 0.947 301 T HN 1.002 nan 8.240 nan 0.000 0.536 302 G N 3.164 111.981 108.800 0.028 0.000 2.168 302 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 302 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 302 G C 0.409 175.305 174.900 -0.007 0.000 0.977 302 G CA 0.305 45.408 45.100 0.006 0.000 0.659 302 G HN 1.149 nan 8.290 nan 0.000 0.533 303 S N -1.274 114.415 115.700 -0.017 0.000 2.632 303 S HA 0.720 5.190 4.470 -0.000 0.000 0.267 303 S C -0.105 174.416 174.600 -0.132 0.000 1.276 303 S CA -0.166 57.982 58.200 -0.086 0.000 0.998 303 S CB 1.928 65.040 63.200 -0.145 0.000 0.953 303 S HN 0.269 nan 8.310 nan 0.000 0.547 304 K N 1.344 121.619 120.400 -0.208 0.000 2.527 304 K HA 0.452 4.772 4.320 -0.000 0.000 0.240 304 K C -1.594 174.769 176.600 -0.395 0.000 0.989 304 K CA -0.284 55.818 56.287 -0.309 0.000 0.985 304 K CB 0.914 33.312 32.500 -0.170 0.000 1.221 304 K HN 0.546 nan 8.250 nan 0.000 0.458 305 D N 0.782 120.926 120.400 -0.428 0.000 2.229 305 D HA 0.399 5.039 4.640 -0.000 0.000 0.249 305 D C -0.404 175.657 176.300 -0.398 0.000 1.027 305 D CA -0.211 53.502 54.000 -0.478 0.000 0.923 305 D CB 1.707 42.223 40.800 -0.472 0.000 1.174 305 D HN 0.219 nan 8.370 nan 0.000 0.443 306 T N 1.303 115.553 114.554 -0.507 0.000 2.848 306 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 306 T C -1.112 173.023 174.700 -0.941 0.000 0.995 306 T CA -0.512 61.295 62.100 -0.489 0.000 0.970 306 T CB 0.529 69.238 68.868 -0.265 0.000 0.976 306 T HN 0.128 nan 8.240 nan 0.000 0.441 307 Y N 0.691 120.794 120.300 -0.328 0.000 2.421 307 Y HA 0.511 5.061 4.550 -0.000 0.000 0.339 307 Y C 0.339 175.626 175.900 -1.021 0.000 0.996 307 Y CA -0.987 56.777 58.100 -0.559 0.000 1.046 307 Y CB 2.048 40.242 38.460 -0.444 0.000 1.226 307 Y HN 0.474 nan 8.280 nan 0.000 0.445 308 T N 4.420 118.509 114.554 -0.775 0.000 2.779 308 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 308 T C -1.109 173.110 174.700 -0.803 0.000 0.987 308 T CA -0.584 61.039 62.100 -0.793 0.000 0.966 308 T CB 0.072 68.658 68.868 -0.470 0.000 0.933 308 T HN 0.217 nan 8.240 nan 0.000 0.442 309 F N 2.029 121.719 119.950 -0.434 0.000 2.444 309 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 309 F C 0.476 176.102 175.800 -0.289 0.000 1.121 309 F CA -1.348 56.253 58.000 -0.665 0.000 0.997 309 F CB 1.380 39.360 39.000 -1.701 0.000 1.130 309 F HN 0.280 nan 8.300 nan 0.000 0.454 310 K N 3.359 123.915 120.400 0.259 0.000 2.211 310 K HA 0.574 4.893 4.320 -0.000 0.000 0.275 310 K C -0.944 175.967 176.600 0.518 0.000 1.024 310 K CA -0.664 55.793 56.287 0.284 0.000 0.887 310 K CB 0.806 33.432 32.500 0.210 0.000 1.084 310 K HN 0.534 nan 8.250 nan 0.000 0.463 311 L N 4.246 125.702 121.223 0.389 0.000 2.418 311 L HA 0.175 4.515 4.340 -0.000 0.000 0.265 311 L C 1.383 178.384 176.870 0.217 0.000 1.143 311 L CA 0.400 55.476 54.840 0.394 0.000 0.809 311 L CB 0.929 43.164 42.059 0.293 0.000 1.124 311 L HN 0.685 nan 8.230 nan 0.000 0.456 312 K N 0.212 120.692 120.400 0.133 0.000 1.991 312 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 312 K C 0.120 176.759 176.600 0.064 0.000 1.045 312 K CA 0.848 57.170 56.287 0.059 0.000 0.937 312 K CB -0.006 32.488 32.500 -0.010 0.000 0.720 312 K HN 0.565 nan 8.250 nan 0.000 0.438 313 D N 1.759 122.197 120.400 0.063 0.000 2.338 313 D HA -0.010 4.630 4.640 -0.000 0.000 0.255 313 D C -0.232 176.112 176.300 0.074 0.000 1.237 313 D CA 0.328 54.362 54.000 0.058 0.000 0.883 313 D CB 0.801 41.630 40.800 0.049 0.000 1.087 313 D HN 0.105 nan 8.370 nan 0.000 0.485 314 E N 2.537 122.776 120.200 0.064 0.000 2.444 314 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 314 E C 0.043 176.675 176.600 0.054 0.000 1.041 314 E CA -0.075 56.363 56.400 0.064 0.000 0.883 314 E CB 0.334 30.070 29.700 0.060 0.000 1.024 314 E HN 0.328 nan 8.360 nan 0.000 0.470 315 N N 0.948 119.677 118.700 0.049 0.000 2.416 315 N HA 0.166 4.906 4.740 -0.000 0.000 0.267 315 N C -0.578 174.957 175.510 0.043 0.000 1.294 315 N CA 0.087 53.162 53.050 0.042 0.000 0.891 315 N CB 1.062 39.570 38.487 0.035 0.000 1.238 315 N HN 0.091 nan 8.380 nan 0.000 0.508 316 L N 0.832 122.086 121.223 0.051 0.000 2.309 316 L HA 0.404 4.744 4.340 -0.000 0.000 0.282 316 L C 0.498 177.399 176.870 0.050 0.000 1.036 316 L CA -0.697 54.174 54.840 0.052 0.000 0.806 316 L CB 1.242 43.339 42.059 0.064 0.000 1.220 316 L HN -0.262 nan 8.230 nan 0.000 0.429 317 K N 1.462 121.889 120.400 0.045 0.000 2.090 317 K HA 0.221 4.541 4.320 -0.000 0.000 0.249 317 K C 0.866 177.494 176.600 0.046 0.000 0.995 317 K CA -0.736 55.576 56.287 0.042 0.000 0.914 317 K CB 1.697 34.218 32.500 0.036 0.000 1.057 317 K HN 0.385 nan 8.250 nan 0.000 0.462 318 I N 1.727 122.323 120.570 0.043 0.000 2.264 318 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 318 I C 1.112 177.257 176.117 0.046 0.000 1.111 318 I CA 1.770 63.098 61.300 0.046 0.000 1.382 318 I CB -0.172 37.852 38.000 0.040 0.000 1.060 318 I HN 0.493 nan 8.210 nan 0.000 0.418 319 D N 0.353 120.777 120.400 0.041 0.000 2.264 319 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 319 D C 1.514 177.838 176.300 0.040 0.000 0.966 319 D CA 0.950 54.973 54.000 0.039 0.000 0.864 319 D CB -0.256 40.564 40.800 0.033 0.000 0.933 319 D HN 0.433 nan 8.370 nan 0.000 0.499 320 D N 0.449 120.875 120.400 0.042 0.000 2.312 320 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 320 D C 0.870 177.200 176.300 0.049 0.000 0.964 320 D CA 0.229 54.255 54.000 0.043 0.000 0.877 320 D CB 0.400 41.225 40.800 0.042 0.000 0.924 320 D HN 0.297 nan 8.370 nan 0.000 0.515 321 I N 1.927 122.531 120.570 0.056 0.000 2.329 321 I HA -0.029 4.141 4.170 -0.000 0.000 0.295 321 I C 1.483 177.636 176.117 0.059 0.000 1.109 321 I CA -0.179 61.158 61.300 0.063 0.000 1.297 321 I CB 1.304 39.348 38.000 0.073 0.000 1.433 321 I HN -0.238 nan 8.210 nan 0.000 0.509 322 Q N 5.398 125.234 119.800 0.060 0.000 2.033 322 Q HA 0.036 4.376 4.340 -0.000 0.000 0.196 322 Q C -0.120 175.921 176.000 0.069 0.000 0.970 322 Q CA 1.692 57.530 55.803 0.058 0.000 0.828 322 Q CB 0.303 29.073 28.738 0.053 0.000 0.895 322 Q HN 0.678 nan 8.270 nan 0.000 0.440 323 N N -0.945 117.812 118.700 0.094 0.000 2.292 323 N HA 0.607 5.347 4.740 -0.000 0.000 0.303 323 N C -1.273 174.299 175.510 0.103 0.000 1.140 323 N CA -0.439 52.687 53.050 0.127 0.000 0.788 323 N CB 1.901 40.501 38.487 0.188 0.000 1.361 323 N HN 0.019 nan 8.380 nan 0.000 0.489 324 M N 1.179 120.835 119.600 0.095 0.000 2.446 324 M HA 0.528 5.008 4.480 -0.000 0.000 0.294 324 M C -1.802 174.530 176.300 0.055 0.000 1.158 324 M CA -0.680 54.556 55.300 -0.106 0.000 0.899 324 M CB 2.098 34.701 32.600 0.005 0.000 1.687 324 M HN 0.776 nan 8.290 nan 0.000 0.455 325 W N 3.074 124.209 121.300 -0.275 0.000 3.025 325 W HA 0.847 5.507 4.660 -0.000 0.000 0.343 325 W C -2.264 174.224 176.519 -0.052 0.000 1.246 325 W CA -1.056 56.226 57.345 -0.105 0.000 1.178 325 W CB 0.483 29.882 29.460 -0.102 0.000 1.463 325 W HN 0.669 nan 8.180 nan 0.000 0.578 326 I N 0.585 121.412 120.570 0.430 0.000 2.569 326 I HA 0.788 4.958 4.170 -0.000 0.000 0.296 326 I C -0.760 175.643 176.117 0.477 0.000 1.028 326 I CA -1.452 60.082 61.300 0.389 0.000 1.082 326 I CB 2.254 40.473 38.000 0.366 0.000 1.264 326 I HN 0.772 nan 8.210 nan 0.000 0.429 327 R N 4.306 125.060 120.500 0.423 0.000 2.628 327 R HA 0.505 4.845 4.340 -0.000 0.000 0.288 327 R C -1.513 174.983 176.300 0.327 0.000 0.980 327 R CA -0.794 55.522 56.100 0.359 0.000 0.891 327 R CB 2.288 32.795 30.300 0.346 0.000 1.188 327 R HN 0.853 nan 8.270 nan 0.000 0.450 328 K N 2.846 123.390 120.400 0.239 0.000 2.164 328 K HA 0.391 4.711 4.320 -0.000 0.000 0.258 328 K C -1.110 175.639 176.600 0.249 0.000 0.951 328 K CA -0.773 55.640 56.287 0.211 0.000 0.844 328 K CB 1.397 33.983 32.500 0.144 0.000 1.099 328 K HN 0.571 nan 8.250 nan 0.000 0.435 329 R N 3.324 124.022 120.500 0.330 0.000 2.538 329 R HA 0.226 4.566 4.340 -0.000 0.000 0.292 329 R C -0.995 175.531 176.300 0.375 0.000 1.008 329 R CA -0.715 55.593 56.100 0.346 0.000 0.896 329 R CB 1.184 31.743 30.300 0.433 0.000 1.187 329 R HN 0.581 nan 8.270 nan 0.000 0.440 330 K N 3.245 123.808 120.400 0.271 0.000 2.484 330 K HA -0.104 4.216 4.320 -0.000 0.000 0.280 330 K C 0.090 176.886 176.600 0.327 0.000 1.013 330 K CA 0.258 56.688 56.287 0.238 0.000 1.029 330 K CB 0.463 33.053 32.500 0.151 0.000 0.902 330 K HN 0.481 nan 8.250 nan 0.000 0.481 331 Y N 2.712 123.052 120.300 0.068 0.000 2.262 331 Y HA -0.089 4.461 4.550 -0.000 0.000 0.295 331 Y C 1.243 177.188 175.900 0.075 0.000 1.121 331 Y CA 1.151 59.239 58.100 -0.019 0.000 1.144 331 Y CB 0.258 38.568 38.460 -0.250 0.000 1.043 331 Y HN 0.724 nan 8.280 nan 0.000 0.528 332 T N -2.944 111.636 114.554 0.043 0.000 2.768 332 T HA 0.642 4.992 4.350 -0.000 0.000 0.268 332 T C 0.982 175.680 174.700 -0.004 0.000 0.969 332 T CA -0.323 61.764 62.100 -0.021 0.000 1.008 332 T CB 1.014 69.960 68.868 0.130 0.000 1.371 332 T HN 0.082 nan 8.240 nan 0.000 0.587 333 A N -0.764 121.984 122.820 -0.120 0.000 2.195 333 A HA 0.461 4.781 4.320 -0.000 0.000 0.210 333 A C 0.210 177.619 177.584 -0.292 0.000 1.165 333 A CA -0.281 51.613 52.037 -0.239 0.000 0.806 333 A CB -0.673 18.104 19.000 -0.371 0.000 0.847 333 A HN 0.589 nan 8.150 nan 0.000 0.482 334 F N 1.170 121.135 119.950 0.024 0.000 2.399 334 F HA 0.340 4.867 4.527 -0.000 0.000 0.342 334 F C 1.111 176.934 175.800 0.038 0.000 1.106 334 F CA -0.239 57.777 58.000 0.027 0.000 1.196 334 F CB 0.812 39.829 39.000 0.028 0.000 1.163 334 F HN -0.100 nan 8.300 nan 0.000 0.547 335 S N 1.341 117.169 115.700 0.213 0.000 2.563 335 S HA 0.077 4.547 4.470 -0.000 0.000 0.284 335 S C -0.071 174.613 174.600 0.139 0.000 1.331 335 S CA -0.028 58.250 58.200 0.130 0.000 1.047 335 S CB 0.266 63.510 63.200 0.074 0.000 0.859 335 S HN 0.601 nan 8.310 nan 0.000 0.514 336 D N 0.567 121.043 120.400 0.127 0.000 3.602 336 D HA 0.276 4.916 4.640 -0.000 0.000 0.275 336 D C -0.107 176.305 176.300 0.186 0.000 1.348 336 D CA -0.336 53.751 54.000 0.145 0.000 0.768 336 D CB 0.078 40.969 40.800 0.152 0.000 1.373 336 D HN 0.621 nan 8.370 nan 0.000 0.683 337 A N 1.059 123.982 122.820 0.172 0.000 2.547 337 A HA 0.289 4.609 4.320 -0.000 0.000 0.233 337 A C -0.608 177.287 177.584 0.519 0.000 1.067 337 A CA 0.253 52.464 52.037 0.290 0.000 0.763 337 A CB 0.195 19.284 19.000 0.148 0.000 1.007 337 A HN 0.429 nan 8.150 nan 0.000 0.506 338 Y N 0.728 121.244 120.300 0.360 0.000 2.376 338 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 338 Y C -0.159 175.762 175.900 0.034 0.000 0.965 338 Y CA -0.985 57.233 58.100 0.198 0.000 1.078 338 Y CB 1.588 40.074 38.460 0.043 0.000 1.193 338 Y HN 0.635 nan 8.280 nan 0.000 0.452 339 K N 9.161 128.986 120.400 -0.959 0.000 2.527 339 K HA 0.426 4.746 4.320 -0.000 0.000 0.240 339 K C -3.090 172.832 176.600 -1.130 0.000 0.989 339 K CA -2.206 53.361 56.287 -1.199 0.000 0.985 339 K CB 1.133 32.580 32.500 -1.756 0.000 1.221 339 K HN 0.382 nan 8.250 nan 0.000 0.458 340 P HA 0.069 nan 4.420 nan 0.000 0.280 340 P C -0.228 176.855 177.300 -0.360 0.000 1.244 340 P CA -0.055 62.702 63.100 -0.572 0.000 0.784 340 P CB 1.752 33.287 31.700 -0.275 0.000 0.913 341 E N 3.128 123.197 120.200 -0.218 0.000 2.042 341 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 341 E C 0.349 176.898 176.600 -0.085 0.000 0.974 341 E CA 0.470 56.776 56.400 -0.158 0.000 0.806 341 E CB 0.268 29.901 29.700 -0.112 0.000 0.769 341 E HN 0.464 nan 8.360 nan 0.000 0.451 342 N N -0.184 118.492 118.700 -0.039 0.000 2.331 342 N HA 0.264 5.004 4.740 -0.000 0.000 0.280 342 N C -1.677 173.858 175.510 0.042 0.000 1.155 342 N CA -0.452 52.607 53.050 0.014 0.000 0.822 342 N CB 1.705 40.213 38.487 0.035 0.000 1.619 342 N HN -0.002 nan 8.380 nan 0.000 0.476 343 I N 2.394 123.015 120.570 0.084 0.000 2.468 343 I HA 0.297 4.467 4.170 -0.000 0.000 0.285 343 I C -0.519 175.660 176.117 0.103 0.000 1.039 343 I CA -0.610 60.757 61.300 0.113 0.000 1.074 343 I CB 1.903 40.011 38.000 0.180 0.000 1.228 343 I HN 0.260 nan 8.210 nan 0.000 0.436 344 K N 7.088 127.541 120.400 0.088 0.000 2.207 344 K HA 0.710 5.030 4.320 -0.000 0.000 0.255 344 K C -0.956 175.652 176.600 0.012 0.000 0.941 344 K CA -0.741 55.569 56.287 0.039 0.000 0.825 344 K CB 2.834 35.352 32.500 0.032 0.000 1.119 344 K HN 0.468 nan 8.250 nan 0.000 0.430 345 I N 4.054 124.609 120.570 -0.026 0.000 2.465 345 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 345 I C -0.482 175.584 176.117 -0.086 0.000 1.014 345 I CA -0.879 60.396 61.300 -0.042 0.000 1.093 345 I CB 1.581 39.600 38.000 0.031 0.000 1.267 345 I HN 0.385 nan 8.210 nan 0.000 0.431 346 I N 5.354 125.854 120.570 -0.116 0.000 2.441 346 I HA 0.695 4.865 4.170 -0.000 0.000 0.295 346 I C -0.107 175.958 176.117 -0.087 0.000 0.994 346 I CA -0.533 60.694 61.300 -0.122 0.000 1.144 346 I CB 1.948 39.847 38.000 -0.169 0.000 1.314 346 I HN 0.585 nan 8.210 nan 0.000 0.445 347 A N 4.401 127.189 122.820 -0.053 0.000 2.375 347 A HA 0.538 4.858 4.320 -0.000 0.000 0.295 347 A C -0.062 177.518 177.584 -0.006 0.000 1.066 347 A CA -0.544 51.479 52.037 -0.023 0.000 0.722 347 A CB 0.706 19.709 19.000 0.004 0.000 1.206 347 A HN 0.788 nan 8.150 nan 0.000 0.435 348 N N 1.263 119.965 118.700 0.004 0.000 2.727 348 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 348 N C 1.030 176.569 175.510 0.048 0.000 1.048 348 N CA 2.523 55.593 53.050 0.032 0.000 0.714 348 N CB -1.076 37.435 38.487 0.039 0.000 0.959 348 N HN 2.219 nan 8.380 nan 0.000 0.544 349 G N -1.178 107.641 108.800 0.032 0.000 2.176 349 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 349 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 349 G C -0.014 174.871 174.900 -0.025 0.000 0.979 349 G CA 0.876 45.994 45.100 0.030 0.000 0.641 349 G HN 0.677 nan 8.290 nan 0.000 0.530 350 K N 0.214 120.599 120.400 -0.025 0.000 2.316 350 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 350 K C -0.013 176.543 176.600 -0.073 0.000 0.934 350 K CA -0.822 55.448 56.287 -0.029 0.000 0.802 350 K CB 1.987 34.488 32.500 0.001 0.000 1.171 350 K HN -0.000 nan 8.250 nan 0.000 0.426 351 V N 5.607 125.447 119.914 -0.122 0.000 2.370 351 V HA -0.008 4.112 4.120 -0.000 0.000 0.257 351 V C 1.168 177.157 176.094 -0.173 0.000 1.064 351 V CA -0.068 62.071 62.300 -0.269 0.000 0.975 351 V CB 0.577 31.965 31.823 -0.724 0.000 1.067 351 V HN 0.726 nan 8.190 nan 0.000 0.485 352 V N 3.669 123.526 119.914 -0.095 0.000 3.235 352 V HA 0.238 4.358 4.120 -0.000 0.000 0.259 352 V C 0.535 176.622 176.094 -0.012 0.000 1.133 352 V CA 0.390 62.673 62.300 -0.027 0.000 1.128 352 V CB 0.251 32.077 31.823 0.005 0.000 0.757 352 V HN 0.439 nan 8.190 nan 0.000 0.469 353 V N 1.386 121.277 119.914 -0.038 0.000 2.668 353 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 353 V C -1.707 174.371 176.094 -0.026 0.000 1.071 353 V CA -0.271 62.033 62.300 0.007 0.000 0.894 353 V CB 1.836 33.697 31.823 0.063 0.000 1.008 353 V HN 0.421 nan 8.190 nan 0.000 0.425 354 D N 3.922 124.332 120.400 0.017 0.000 2.346 354 D HA 0.325 4.965 4.640 -0.000 0.000 0.255 354 D C -0.667 175.691 176.300 0.096 0.000 1.276 354 D CA -0.314 53.711 54.000 0.041 0.000 0.941 354 D CB 1.132 41.977 40.800 0.075 0.000 1.199 354 D HN 0.524 nan 8.370 nan 0.000 0.537 355 K N 2.955 123.416 120.400 0.102 0.000 2.413 355 K HA 0.331 4.651 4.320 -0.000 0.000 0.257 355 K C -1.042 175.619 176.600 0.101 0.000 0.946 355 K CA -0.705 55.651 56.287 0.114 0.000 0.823 355 K CB 1.090 33.677 32.500 0.145 0.000 1.109 355 K HN 0.186 nan 8.250 nan 0.000 0.427 356 D N 4.438 124.888 120.400 0.082 0.000 2.350 356 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 356 D C 0.886 177.212 176.300 0.042 0.000 1.119 356 D CA 0.038 54.066 54.000 0.046 0.000 0.886 356 D CB 1.309 42.130 40.800 0.035 0.000 1.195 356 D HN 0.508 nan 8.370 nan 0.000 0.437 357 I N 0.621 121.177 120.570 -0.023 0.000 3.623 357 I HA -0.039 4.131 4.170 -0.000 0.000 0.253 357 I C 0.428 176.463 176.117 -0.136 0.000 1.144 357 I CA -0.303 60.953 61.300 -0.074 0.000 1.461 357 I CB 0.111 37.981 38.000 -0.217 0.000 1.575 357 I HN 0.221 nan 8.210 nan 0.000 0.445 358 N N 3.204 121.777 118.700 -0.213 0.000 2.716 358 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 358 N C -0.604 174.740 175.510 -0.276 0.000 1.033 358 N CA 1.050 53.949 53.050 -0.253 0.000 0.727 358 N CB -0.955 37.441 38.487 -0.152 0.000 0.950 358 N HN 0.594 nan 8.380 nan 0.000 0.541 359 E N -0.948 119.041 120.200 -0.351 0.000 2.317 359 E HA 0.307 4.657 4.350 -0.000 0.000 0.270 359 E C -0.594 175.799 176.600 -0.345 0.000 0.885 359 E CA -0.689 55.557 56.400 -0.257 0.000 0.760 359 E CB 1.056 30.684 29.700 -0.120 0.000 1.227 359 E HN 0.113 nan 8.360 nan 0.000 0.434 360 W N 2.755 123.999 121.300 -0.094 0.000 2.266 360 W HA 0.293 4.953 4.660 -0.000 0.000 0.317 360 W C -0.023 176.473 176.519 -0.039 0.000 1.310 360 W CA -0.203 57.096 57.345 -0.078 0.000 1.207 360 W CB 0.455 29.897 29.460 -0.030 0.000 1.199 360 W HN 0.228 nan 8.180 nan 0.000 0.544 361 I N 4.507 125.214 120.570 0.228 0.000 2.362 361 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 361 I C 0.178 176.450 176.117 0.258 0.000 0.994 361 I CA -0.510 60.916 61.300 0.210 0.000 1.158 361 I CB 0.830 38.948 38.000 0.197 0.000 1.315 361 I HN 0.371 nan 8.210 nan 0.000 0.451 362 S N 3.806 119.627 115.700 0.201 0.000 2.677 362 S HA 0.912 5.382 4.470 -0.000 0.000 0.304 362 S C 0.322 174.999 174.600 0.128 0.000 1.108 362 S CA -0.183 58.114 58.200 0.161 0.000 0.944 362 S CB 1.803 65.072 63.200 0.115 0.000 1.127 362 S HN 1.061 nan 8.310 nan 0.000 0.511 363 G N 1.670 110.535 108.800 0.108 0.000 2.581 363 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.291 363 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.291 363 G C -0.611 174.353 174.900 0.106 0.000 1.277 363 G CA 0.154 45.309 45.100 0.092 0.000 0.959 363 G HN 0.923 nan 8.290 nan 0.000 0.554 364 N N 1.686 120.437 118.700 0.086 0.000 2.801 364 N HA 0.495 5.235 4.740 -0.000 0.000 0.235 364 N C 0.131 175.681 175.510 0.067 0.000 1.069 364 N CA 0.607 53.709 53.050 0.086 0.000 0.946 364 N CB 0.950 39.475 38.487 0.062 0.000 1.212 364 N HN 0.982 nan 8.380 nan 0.000 0.509 365 S N -0.274 115.481 115.700 0.092 0.000 2.661 365 S HA 0.607 5.077 4.470 -0.000 0.000 0.285 365 S C -0.376 174.284 174.600 0.100 0.000 1.138 365 S CA -0.620 57.626 58.200 0.077 0.000 0.855 365 S CB 2.166 65.422 63.200 0.093 0.000 1.136 365 S HN 0.086 nan 8.310 nan 0.000 0.484 366 T N 2.148 116.738 114.554 0.060 0.000 2.807 366 T HA 0.473 4.823 4.350 -0.000 0.000 0.279 366 T C -1.752 173.029 174.700 0.135 0.000 0.993 366 T CA -0.209 61.932 62.100 0.068 0.000 0.970 366 T CB 0.620 69.395 68.868 -0.155 0.000 0.950 366 T HN 0.589 nan 8.240 nan 0.000 0.441 367 Y N 3.900 124.277 120.300 0.127 0.000 2.328 367 Y HA 0.395 4.945 4.550 -0.000 0.000 0.337 367 Y C 0.085 176.092 175.900 0.178 0.000 0.966 367 Y CA -0.933 57.245 58.100 0.131 0.000 1.136 367 Y CB 0.752 39.300 38.460 0.148 0.000 1.170 367 Y HN 0.545 nan 8.280 nan 0.000 0.470 368 N N 7.144 125.575 118.700 -0.448 0.000 2.499 368 N HA 0.213 4.953 4.740 -0.000 0.000 0.281 368 N C 0.753 176.059 175.510 -0.341 0.000 1.098 368 N CA 0.039 52.953 53.050 -0.225 0.000 0.979 368 N CB 1.343 39.733 38.487 -0.162 0.000 1.121 368 N HN 0.882 nan 8.380 nan 0.000 0.466 369 I N -1.325 119.249 120.570 0.006 0.000 4.057 369 I HA 0.336 4.506 4.170 -0.000 0.000 0.334 369 I C 0.464 176.631 176.117 0.083 0.000 1.308 369 I CA 0.234 61.596 61.300 0.103 0.000 1.125 369 I CB 0.425 38.584 38.000 0.264 0.000 1.034 369 I HN 0.311 nan 8.210 nan 0.000 0.401 370 K N 0.000 120.439 120.400 0.065 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 370 K CA 0.000 56.325 56.287 0.063 0.000 0.838 370 K CB 0.000 32.551 32.500 0.084 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543