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 3mnv_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DYSVHWVKQV PGKGLKWMGW DATA SEQUENCE ITETGEPTYA DDFKGRFAFS LESSASTAYL ELKNEDTATY FcALGWXXXX DATA SEQUENCE LHWGLGTTLT VSSASTKGPS VFPLAPSXXX XXXXXGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KRVEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.966 176.000 -0.056 0.000 1.003 1 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 2 I N 2.395 122.876 120.570 -0.148 0.000 2.683 2 I HA 0.080 4.250 4.170 -0.000 0.000 0.286 2 I C -0.206 175.746 176.117 -0.275 0.000 1.175 2 I CA 0.483 61.636 61.300 -0.246 0.000 1.429 2 I CB 0.640 38.275 38.000 -0.610 0.000 1.371 2 I HN 0.297 nan 8.210 nan 0.000 0.569 3 Q N 7.148 126.894 119.800 -0.090 0.000 2.323 3 Q HA 0.567 4.907 4.340 -0.000 0.000 0.271 3 Q C -1.652 174.391 176.000 0.071 0.000 1.048 3 Q CA -0.774 55.033 55.803 0.006 0.000 0.792 3 Q CB 2.026 30.781 28.738 0.028 0.000 1.280 3 Q HN 0.601 nan 8.270 nan 0.000 0.441 4 L N 4.174 125.487 121.223 0.149 0.000 2.401 4 L HA 0.435 4.775 4.340 -0.000 0.000 0.263 4 L C -0.815 176.118 176.870 0.105 0.000 1.004 4 L CA -0.804 54.116 54.840 0.133 0.000 0.881 4 L CB 1.742 43.903 42.059 0.170 0.000 1.219 4 L HN 0.379 nan 8.230 nan 0.000 0.441 5 V N 3.302 123.252 119.914 0.061 0.000 2.432 5 V HA 0.227 4.347 4.120 -0.000 0.000 0.271 5 V C 0.233 176.354 176.094 0.046 0.000 1.046 5 V CA -0.345 61.985 62.300 0.049 0.000 0.945 5 V CB 1.222 33.060 31.823 0.025 0.000 0.992 5 V HN 0.710 nan 8.190 nan 0.000 0.471 6 Q N 2.422 122.260 119.800 0.063 0.000 2.226 6 Q HA 0.487 4.827 4.340 -0.000 0.000 0.256 6 Q C 0.230 176.267 176.000 0.061 0.000 0.962 6 Q CA -0.590 55.258 55.803 0.077 0.000 0.887 6 Q CB 1.915 30.715 28.738 0.103 0.000 1.282 6 Q HN 0.877 nan 8.270 nan 0.000 0.449 7 S N 0.129 115.871 115.700 0.071 0.000 2.580 7 S HA 0.304 4.774 4.470 -0.000 0.000 0.266 7 S C 0.568 175.190 174.600 0.037 0.000 1.354 7 S CA -0.506 57.726 58.200 0.052 0.000 1.008 7 S CB 0.488 63.727 63.200 0.065 0.000 0.898 7 S HN 0.711 nan 8.310 nan 0.000 0.555 8 G N 0.453 109.263 108.800 0.017 0.000 2.653 8 G HA2 0.492 4.452 3.960 -0.000 0.000 0.265 8 G HA3 0.492 4.452 3.960 -0.000 0.000 0.265 8 G C -2.822 172.073 174.900 -0.008 0.000 1.237 8 G CA -1.589 43.510 45.100 -0.002 0.000 0.946 8 G HN 0.597 nan 8.290 nan 0.000 0.522 9 P HA 0.167 nan 4.420 nan 0.000 0.268 9 P C -0.539 176.740 177.300 -0.036 0.000 1.205 9 P CA 0.223 63.305 63.100 -0.030 0.000 0.771 9 P CB 0.781 32.446 31.700 -0.057 0.000 0.858 10 E N 1.873 122.062 120.200 -0.018 0.000 2.199 10 E HA 0.433 4.783 4.350 -0.000 0.000 0.269 10 E C -0.949 175.643 176.600 -0.014 0.000 0.899 10 E CA -0.916 55.474 56.400 -0.016 0.000 0.772 10 E CB 2.364 32.060 29.700 -0.006 0.000 1.155 10 E HN 0.255 nan 8.360 nan 0.000 0.408 11 L N 2.776 123.991 121.223 -0.013 0.000 2.325 11 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 11 L C -1.111 175.777 176.870 0.030 0.000 1.004 11 L CA -0.278 54.568 54.840 0.009 0.000 0.823 11 L CB 0.750 42.815 42.059 0.010 0.000 1.236 11 L HN 0.203 nan 8.230 nan 0.000 0.415 12 K N 4.117 124.543 120.400 0.043 0.000 2.435 12 K HA 0.511 4.831 4.320 -0.000 0.000 0.251 12 K C -1.020 175.611 176.600 0.051 0.000 0.954 12 K CA -0.820 55.486 56.287 0.032 0.000 0.820 12 K CB 2.381 34.885 32.500 0.006 0.000 1.292 12 K HN 0.549 nan 8.250 nan 0.000 0.436 13 K N 1.785 122.207 120.400 0.036 0.000 2.118 13 K HA 0.340 4.660 4.320 -0.000 0.000 0.264 13 K C -2.355 174.258 176.600 0.022 0.000 1.000 13 K CA -1.788 54.522 56.287 0.038 0.000 0.929 13 K CB 0.318 32.835 32.500 0.028 0.000 1.021 13 K HN 0.189 nan 8.250 nan 0.000 0.463 14 P HA -0.107 nan 4.420 nan 0.000 0.265 14 P C 0.648 177.946 177.300 -0.004 0.000 1.187 14 P CA 1.016 64.124 63.100 0.013 0.000 0.766 14 P CB 0.400 32.112 31.700 0.019 0.000 0.820 15 G N 1.237 110.026 108.800 -0.018 0.000 2.234 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 15 G C 0.275 175.150 174.900 -0.042 0.000 0.987 15 G CA -0.015 45.066 45.100 -0.031 0.000 0.625 15 G HN 0.551 nan 8.290 nan 0.000 0.532 16 E N 0.174 120.352 120.200 -0.038 0.000 2.351 16 E HA 0.547 4.897 4.350 -0.000 0.000 0.255 16 E C -0.092 176.464 176.600 -0.073 0.000 1.188 16 E CA 0.125 56.497 56.400 -0.046 0.000 0.940 16 E CB 0.604 30.286 29.700 -0.030 0.000 1.094 16 E HN 0.130 nan 8.360 nan 0.000 0.474 17 T N 0.633 115.140 114.554 -0.078 0.000 2.856 17 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 17 T C -1.185 173.455 174.700 -0.101 0.000 1.008 17 T CA -0.537 61.499 62.100 -0.106 0.000 0.997 17 T CB 1.469 70.272 68.868 -0.107 0.000 0.992 17 T HN 0.125 nan 8.240 nan 0.000 0.454 18 V N 3.089 122.926 119.914 -0.129 0.000 2.735 18 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 18 V C -1.037 174.977 176.094 -0.134 0.000 1.061 18 V CA -0.802 61.429 62.300 -0.115 0.000 0.913 18 V CB 1.966 33.722 31.823 -0.112 0.000 1.005 18 V HN 0.768 nan 8.190 nan 0.000 0.428 19 K N 5.947 126.290 120.400 -0.095 0.000 2.413 19 K HA 0.619 4.939 4.320 -0.000 0.000 0.257 19 K C -1.404 175.192 176.600 -0.006 0.000 0.946 19 K CA -0.555 55.688 56.287 -0.073 0.000 0.823 19 K CB 1.488 33.936 32.500 -0.086 0.000 1.109 19 K HN 0.658 nan 8.250 nan 0.000 0.427 20 I N 3.077 123.638 120.570 -0.015 0.000 2.377 20 I HA 0.170 4.340 4.170 -0.000 0.000 0.293 20 I C 0.014 176.249 176.117 0.196 0.000 0.987 20 I CA -0.441 60.886 61.300 0.045 0.000 1.185 20 I CB 1.971 39.938 38.000 -0.055 0.000 1.341 20 I HN 0.604 nan 8.210 nan 0.000 0.455 21 S N 4.771 120.598 115.700 0.211 0.000 2.549 21 S HA 0.539 5.009 4.470 -0.000 0.000 0.297 21 S C -0.689 173.984 174.600 0.122 0.000 1.115 21 S CA -0.749 57.517 58.200 0.109 0.000 1.059 21 S CB 1.803 65.038 63.200 0.058 0.000 1.046 21 S HN 0.734 nan 8.310 nan 0.000 0.506 22 c N 3.456 122.079 118.600 0.038 0.000 2.386 22 c HA 0.578 5.148 4.570 -0.000 0.000 0.318 22 c C -0.534 173.514 174.090 -0.069 0.000 1.128 22 c CA -0.595 55.747 56.329 0.022 0.000 1.438 22 c CB -0.902 41.589 42.510 -0.032 0.000 1.987 22 c HN 1.016 nan 8.230 nan 0.000 0.426 23 K N 4.084 124.445 120.400 -0.066 0.000 2.262 23 K HA 0.632 4.952 4.320 -0.000 0.000 0.282 23 K C 0.145 176.711 176.600 -0.056 0.000 1.066 23 K CA 0.113 56.332 56.287 -0.114 0.000 0.901 23 K CB 1.354 33.794 32.500 -0.100 0.000 1.089 23 K HN 0.807 nan 8.250 nan 0.000 0.476 24 A N 2.325 125.094 122.820 -0.084 0.000 2.310 24 A HA 0.634 4.954 4.320 -0.000 0.000 0.299 24 A C -0.374 177.148 177.584 -0.103 0.000 1.147 24 A CA -0.416 51.633 52.037 0.020 0.000 0.818 24 A CB 0.662 19.798 19.000 0.225 0.000 1.096 24 A HN 0.729 nan 8.150 nan 0.000 0.495 25 S N -0.122 115.553 115.700 -0.042 0.000 2.625 25 S HA 0.752 5.222 4.470 -0.000 0.000 0.271 25 S C 0.349 174.949 174.600 0.001 0.000 1.161 25 S CA 0.084 58.227 58.200 -0.095 0.000 0.820 25 S CB 1.113 64.277 63.200 -0.061 0.000 1.137 25 S HN 2.582 nan 8.310 nan 0.000 0.470 26 G N -0.131 108.657 108.800 -0.021 0.000 2.157 26 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.239 26 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.239 26 G C -0.281 174.711 174.900 0.154 0.000 0.982 26 G CA 0.892 46.025 45.100 0.055 0.000 0.650 26 G HN 2.174 nan 8.290 nan 0.000 0.527 27 Y N -3.207 117.069 120.300 -0.040 0.000 2.779 27 Y HA 0.624 5.174 4.550 -0.000 0.000 0.340 27 Y C -0.079 175.852 175.900 0.051 0.000 1.252 27 Y CA -0.769 57.318 58.100 -0.021 0.000 1.072 27 Y CB 0.153 38.549 38.460 -0.107 0.000 1.343 27 Y HN 0.187 nan 8.280 nan 0.000 0.450 28 T N 3.548 118.197 114.554 0.159 0.000 2.848 28 T HA 0.062 4.412 4.350 -0.000 0.000 0.283 28 T C 0.584 175.343 174.700 0.098 0.000 0.919 28 T CA 0.051 62.204 62.100 0.088 0.000 1.071 28 T CB -0.446 68.514 68.868 0.153 0.000 0.912 28 T HN 0.604 nan 8.240 nan 0.000 0.570 29 F N 3.957 123.701 119.950 -0.343 0.000 2.115 29 F HA -0.246 4.281 4.527 0.000 0.000 0.300 29 F C 2.467 178.321 175.800 0.091 0.000 1.092 29 F CA 2.146 60.006 58.000 -0.233 0.000 1.245 29 F CB -0.592 38.263 39.000 -0.242 0.000 0.995 29 F HN 0.569 nan 8.300 nan 0.000 0.481 30 T N -3.256 111.334 114.554 0.061 0.000 3.160 30 T HA -0.039 4.311 4.350 -0.000 0.000 0.257 30 T C 1.214 175.896 174.700 -0.029 0.000 1.147 30 T CA 0.894 62.979 62.100 -0.024 0.000 1.064 30 T CB -0.389 68.518 68.868 0.065 0.000 0.949 30 T HN 0.204 nan 8.240 nan 0.000 0.526 31 D N -0.030 120.399 120.400 0.047 0.000 2.360 31 D HA 0.188 4.828 4.640 -0.000 0.000 0.210 31 D C -0.698 175.381 176.300 -0.368 0.000 1.047 31 D CA 0.279 54.225 54.000 -0.090 0.000 0.854 31 D CB 0.241 41.035 40.800 -0.010 0.000 0.936 31 D HN 0.515 nan 8.370 nan 0.000 0.514 32 Y N -0.032 120.228 120.300 -0.066 0.000 2.406 32 Y HA 0.297 4.847 4.550 -0.000 0.000 0.340 32 Y C 0.331 176.147 175.900 -0.139 0.000 0.975 32 Y CA -0.941 57.087 58.100 -0.121 0.000 1.056 32 Y CB 1.712 40.056 38.460 -0.193 0.000 1.210 32 Y HN -0.370 nan 8.280 nan 0.000 0.448 33 S N 1.713 117.447 115.700 0.056 0.000 2.568 33 S HA 0.295 4.765 4.470 -0.000 0.000 0.282 33 S C -0.287 174.360 174.600 0.078 0.000 1.338 33 S CA -0.611 57.661 58.200 0.120 0.000 1.045 33 S CB 0.628 63.983 63.200 0.259 0.000 0.873 33 S HN 0.357 nan 8.310 nan 0.000 0.516 34 V N 4.066 123.973 119.914 -0.011 0.000 2.398 34 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 34 V C 0.059 176.021 176.094 -0.219 0.000 1.026 34 V CA -0.577 61.644 62.300 -0.132 0.000 0.868 34 V CB 0.867 32.557 31.823 -0.220 0.000 0.982 34 V HN 0.817 nan 8.190 nan 0.000 0.443 35 H N 2.473 121.342 119.070 -0.336 0.000 2.533 35 H HA 0.381 4.937 4.556 -0.000 0.000 0.343 35 H C -1.364 173.587 175.328 -0.629 0.000 1.160 35 H CA -0.486 55.384 56.048 -0.297 0.000 1.218 35 H CB 1.946 31.683 29.762 -0.042 0.000 1.566 35 H HN 0.584 nan 8.280 nan 0.000 0.522 36 W N 1.275 122.365 121.300 -0.350 0.000 2.666 36 W HA 0.482 5.142 4.660 -0.000 0.000 0.334 36 W C -0.830 175.589 176.519 -0.166 0.000 1.051 36 W CA -0.488 56.700 57.345 -0.261 0.000 1.224 36 W CB 1.624 30.871 29.460 -0.355 0.000 1.405 36 W HN 0.153 nan 8.180 nan 0.000 0.513 37 V N 2.710 122.783 119.914 0.265 0.000 2.760 37 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 37 V C -0.629 175.688 176.094 0.372 0.000 1.077 37 V CA -1.618 60.851 62.300 0.281 0.000 0.910 37 V CB 1.878 33.891 31.823 0.317 0.000 1.008 37 V HN 0.428 nan 8.190 nan 0.000 0.424 38 K N 3.430 123.968 120.400 0.229 0.000 2.235 38 K HA 0.601 4.921 4.320 -0.000 0.000 0.266 38 K C -0.765 175.920 176.600 0.143 0.000 0.980 38 K CA -0.498 55.815 56.287 0.044 0.000 0.849 38 K CB 1.546 34.064 32.500 0.029 0.000 1.098 38 K HN 0.787 nan 8.250 nan 0.000 0.445 39 Q N 3.751 123.610 119.800 0.099 0.000 2.325 39 Q HA 0.325 4.665 4.340 -0.000 0.000 0.270 39 Q C -1.571 174.460 176.000 0.050 0.000 1.020 39 Q CA -0.853 55.045 55.803 0.159 0.000 0.785 39 Q CB 1.897 30.834 28.738 0.332 0.000 1.259 39 Q HN 0.420 nan 8.270 nan 0.000 0.452 40 V N 6.228 126.182 119.914 0.067 0.000 2.472 40 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 40 V C -2.143 173.992 176.094 0.068 0.000 1.037 40 V CA -2.027 60.307 62.300 0.056 0.000 0.908 40 V CB 1.406 33.272 31.823 0.073 0.000 0.985 40 V HN 0.832 nan 8.190 nan 0.000 0.454 41 P HA 0.078 nan 4.420 nan 0.000 0.261 41 P C 1.019 178.357 177.300 0.063 0.000 1.173 41 P CA 1.600 64.738 63.100 0.064 0.000 0.760 41 P CB 0.324 32.063 31.700 0.064 0.000 0.783 42 G N 1.903 110.738 108.800 0.057 0.000 2.196 42 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.268 42 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.268 42 G C 0.293 175.224 174.900 0.052 0.000 0.975 42 G CA 0.526 45.657 45.100 0.051 0.000 0.648 42 G HN 0.551 nan 8.290 nan 0.000 0.538 43 K N -0.324 120.112 120.400 0.061 0.000 2.354 43 K HA 0.630 4.950 4.320 -0.000 0.000 0.238 43 K C 1.160 177.803 176.600 0.072 0.000 1.068 43 K CA -0.484 55.842 56.287 0.066 0.000 0.925 43 K CB 1.047 33.591 32.500 0.074 0.000 1.286 43 K HN 0.205 nan 8.250 nan 0.000 0.500 44 G N 0.222 109.070 108.800 0.081 0.000 2.508 44 G HA2 0.367 4.327 3.960 -0.000 0.000 0.278 44 G HA3 0.367 4.327 3.960 -0.000 0.000 0.278 44 G C -0.701 174.272 174.900 0.123 0.000 1.389 44 G CA -0.685 44.468 45.100 0.088 0.000 1.050 44 G HN 0.298 nan 8.290 nan 0.000 0.522 45 L N 0.631 121.938 121.223 0.141 0.000 2.282 45 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 45 L C -0.294 176.724 176.870 0.248 0.000 1.033 45 L CA -0.765 54.200 54.840 0.208 0.000 0.807 45 L CB 1.609 43.797 42.059 0.215 0.000 1.209 45 L HN 0.191 nan 8.230 nan 0.000 0.423 46 K N 2.996 123.567 120.400 0.285 0.000 2.358 46 K HA 0.202 4.522 4.320 -0.000 0.000 0.260 46 K C -1.067 175.751 176.600 0.363 0.000 0.956 46 K CA -0.561 55.930 56.287 0.340 0.000 0.834 46 K CB 1.928 34.657 32.500 0.381 0.000 1.102 46 K HN 0.443 nan 8.250 nan 0.000 0.431 47 W N 4.774 126.197 121.300 0.205 0.000 2.303 47 W HA 0.067 4.727 4.660 0.000 0.000 0.318 47 W C 0.618 177.218 176.519 0.136 0.000 1.362 47 W CA 0.120 57.570 57.345 0.175 0.000 1.234 47 W CB 0.504 30.076 29.460 0.187 0.000 1.248 47 W HN 0.652 nan 8.180 nan 0.000 0.546 48 M N 4.991 124.303 119.600 -0.479 0.000 2.534 48 M HA 0.318 4.798 4.480 -0.000 0.000 0.263 48 M C 1.098 177.066 176.300 -0.553 0.000 1.152 48 M CA 1.052 55.924 55.300 -0.713 0.000 1.145 48 M CB 0.077 32.207 32.600 -0.784 0.000 1.333 48 M HN 0.645 nan 8.290 nan 0.000 0.477 49 G N 0.123 108.191 108.800 -1.220 0.000 2.302 49 G HA2 0.092 4.052 3.960 -0.000 0.000 0.276 49 G HA3 0.092 4.052 3.960 -0.000 0.000 0.276 49 G C -2.488 172.172 174.900 -0.399 0.000 1.316 49 G CA -0.577 43.884 45.100 -1.066 0.000 0.988 49 G HN 0.372 nan 8.290 nan 0.000 0.479 50 W N -0.623 120.534 121.300 -0.238 0.000 3.118 50 W HA 0.846 5.506 4.660 -0.000 0.000 0.328 50 W C -1.038 175.399 176.519 -0.136 0.000 1.239 50 W CA -1.082 56.023 57.345 -0.400 0.000 1.176 50 W CB 0.780 29.787 29.460 -0.755 0.000 1.433 50 W HN 0.924 nan 8.180 nan 0.000 0.562 51 I N 1.020 121.488 120.570 -0.169 0.000 4.371 51 I HA 0.568 4.738 4.170 -0.000 0.000 0.216 51 I C 1.115 177.166 176.117 -0.110 0.000 0.978 51 I CA 0.114 61.288 61.300 -0.211 0.000 1.572 51 I CB 1.919 39.913 38.000 -0.010 0.000 1.275 51 I HN 0.597 nan 8.210 nan 0.000 0.399 52 T N -3.986 110.542 114.554 -0.043 0.000 3.147 52 T HA 0.238 4.588 4.350 -0.000 0.000 0.275 52 T C 0.955 175.634 174.700 -0.034 0.000 0.879 52 T CA 0.028 62.060 62.100 -0.113 0.000 0.863 52 T CB 0.006 68.619 68.868 -0.426 0.000 1.236 52 T HN 0.553 nan 8.240 nan 0.000 0.582 53 E N 1.772 121.964 120.200 -0.013 0.000 2.102 53 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 53 E C 2.154 178.764 176.600 0.017 0.000 0.971 53 E CA 1.526 57.930 56.400 0.006 0.000 0.821 53 E CB 0.261 29.962 29.700 0.002 0.000 0.777 53 E HN 0.604 nan 8.360 nan 0.000 0.460 54 T N -3.980 110.580 114.554 0.010 0.000 3.034 54 T HA 0.266 4.616 4.350 -0.000 0.000 0.248 54 T C 1.479 176.180 174.700 0.001 0.000 1.040 54 T CA 0.751 62.853 62.100 0.005 0.000 1.107 54 T CB 0.755 69.620 68.868 -0.005 0.000 0.932 54 T HN 0.298 nan 8.240 nan 0.000 0.474 55 G N 1.283 110.077 108.800 -0.009 0.000 2.157 55 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.239 55 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.239 55 G C -0.200 174.674 174.900 -0.044 0.000 0.982 55 G CA 0.158 45.260 45.100 0.003 0.000 0.650 55 G HN 0.851 nan 8.290 nan 0.000 0.527 56 E N 1.839 121.974 120.200 -0.109 0.000 2.152 56 E HA 0.451 4.801 4.350 -0.000 0.000 0.285 56 E C -2.243 174.148 176.600 -0.348 0.000 1.043 56 E CA -1.913 54.378 56.400 -0.182 0.000 0.839 56 E CB 1.381 30.977 29.700 -0.173 0.000 1.069 56 E HN 0.248 nan 8.360 nan 0.000 0.399 57 P HA 0.236 nan 4.420 nan 0.000 0.290 57 P C -1.167 175.692 177.300 -0.735 0.000 1.275 57 P CA -0.594 62.206 63.100 -0.501 0.000 0.841 57 P CB 1.729 33.181 31.700 -0.412 0.000 1.042 58 T N 2.502 116.524 114.554 -0.886 0.000 2.807 58 T HA 0.484 4.834 4.350 -0.000 0.000 0.279 58 T C -0.761 173.590 174.700 -0.581 0.000 0.993 58 T CA -0.077 61.644 62.100 -0.633 0.000 0.970 58 T CB 0.379 68.983 68.868 -0.441 0.000 0.950 58 T HN 0.168 nan 8.240 nan 0.000 0.441 59 Y N 1.156 121.394 120.300 -0.104 0.000 2.360 59 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 59 Y C 0.669 176.603 175.900 0.057 0.000 1.039 59 Y CA -1.249 56.777 58.100 -0.125 0.000 1.109 59 Y CB 0.985 39.323 38.460 -0.204 0.000 1.201 59 Y HN 0.822 nan 8.280 nan 0.000 0.458 60 A N 1.730 124.695 122.820 0.242 0.000 2.406 60 A HA 0.076 4.396 4.320 -0.000 0.000 0.243 60 A C 1.000 178.756 177.584 0.288 0.000 1.082 60 A CA -0.231 52.029 52.037 0.371 0.000 0.786 60 A CB 0.158 19.446 19.000 0.481 0.000 1.029 60 A HN 0.888 nan 8.150 nan 0.000 0.495 61 D N 0.430 120.968 120.400 0.229 0.000 2.133 61 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 61 D C 0.787 177.098 176.300 0.018 0.000 0.997 61 D CA 1.975 56.046 54.000 0.119 0.000 0.840 61 D CB -0.129 40.731 40.800 0.100 0.000 0.947 61 D HN 0.606 nan 8.370 nan 0.000 0.452 62 D N -1.129 119.238 120.400 -0.055 0.000 2.363 62 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 62 D C 0.743 176.626 176.300 -0.694 0.000 0.994 62 D CA 0.252 54.034 54.000 -0.362 0.000 0.890 62 D CB -0.116 40.386 40.800 -0.496 0.000 0.906 62 D HN 0.274 nan 8.370 nan 0.000 0.530 63 F N 0.397 120.220 119.950 -0.212 0.000 2.698 63 F HA 0.247 4.774 4.527 -0.000 0.000 0.304 63 F C 0.565 176.171 175.800 -0.322 0.000 1.108 63 F CA -0.478 57.210 58.000 -0.521 0.000 1.263 63 F CB 0.394 38.989 39.000 -0.675 0.000 1.013 63 F HN -0.422 nan 8.300 nan 0.000 0.532 64 K N 0.504 120.859 120.400 -0.075 0.000 2.258 64 K HA 0.560 4.880 4.320 -0.000 0.000 0.284 64 K C 0.865 177.421 176.600 -0.074 0.000 1.051 64 K CA 0.488 56.695 56.287 -0.133 0.000 0.923 64 K CB 1.213 33.687 32.500 -0.043 0.000 1.046 64 K HN 0.315 nan 8.250 nan 0.000 0.474 65 G N 3.003 111.731 108.800 -0.121 0.000 3.151 65 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 65 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 65 G C 0.732 175.586 174.900 -0.077 0.000 1.682 65 G CA -0.572 44.489 45.100 -0.065 0.000 1.205 65 G HN 0.558 nan 8.290 nan 0.000 0.510 66 R N -0.176 120.327 120.500 0.005 0.000 2.397 66 R HA 0.427 4.767 4.340 -0.000 0.000 0.241 66 R C -0.439 175.573 176.300 -0.479 0.000 0.914 66 R CA -0.007 55.949 56.100 -0.241 0.000 1.071 66 R CB 0.390 30.492 30.300 -0.330 0.000 1.116 66 R HN 0.268 nan 8.270 nan 0.000 0.524 67 F N 0.772 120.554 119.950 -0.279 0.000 2.458 67 F HA 0.581 5.108 4.527 0.000 0.000 0.336 67 F C 0.121 175.622 175.800 -0.498 0.000 1.114 67 F CA -1.365 56.445 58.000 -0.316 0.000 0.987 67 F CB 1.735 40.599 39.000 -0.227 0.000 1.130 67 F HN -0.171 nan 8.300 nan 0.000 0.458 68 A N 3.456 126.199 122.820 -0.127 0.000 2.359 68 A HA 0.788 5.108 4.320 -0.000 0.000 0.303 68 A C -1.630 176.080 177.584 0.210 0.000 1.066 68 A CA -0.495 51.526 52.037 -0.027 0.000 0.730 68 A CB 0.500 19.476 19.000 -0.041 0.000 1.211 68 A HN 0.449 nan 8.150 nan 0.000 0.439 69 F N 2.032 122.122 119.950 0.233 0.000 2.410 69 F HA 0.658 5.185 4.527 -0.000 0.000 0.349 69 F C 1.051 176.914 175.800 0.106 0.000 1.117 69 F CA -0.802 57.252 58.000 0.090 0.000 1.104 69 F CB 1.620 40.637 39.000 0.028 0.000 1.122 69 F HN 0.672 nan 8.300 nan 0.000 0.483 70 S N 3.658 119.566 115.700 0.347 0.000 2.732 70 S HA 0.947 5.417 4.470 -0.000 0.000 0.293 70 S C -1.243 173.570 174.600 0.354 0.000 1.159 70 S CA -0.876 57.495 58.200 0.285 0.000 0.847 70 S CB 2.185 65.509 63.200 0.206 0.000 1.169 70 S HN 0.451 nan 8.310 nan 0.000 0.501 71 L N 0.188 121.606 121.223 0.325 0.000 2.393 71 L HA 0.621 4.961 4.340 -0.000 0.000 0.260 71 L C -0.772 176.285 176.870 0.312 0.000 1.002 71 L CA -0.471 54.564 54.840 0.325 0.000 0.818 71 L CB 2.339 44.567 42.059 0.282 0.000 1.369 71 L HN 0.852 nan 8.230 nan 0.000 0.412 72 E N 0.347 120.689 120.200 0.236 0.000 2.795 72 E HA 0.246 4.596 4.350 -0.000 0.000 0.226 72 E C -0.019 176.579 176.600 -0.004 0.000 1.088 72 E CA -0.104 56.384 56.400 0.146 0.000 0.812 72 E CB 1.299 31.126 29.700 0.212 0.000 1.328 72 E HN 0.650 nan 8.360 nan 0.000 0.410 73 S N 0.656 116.402 115.700 0.076 0.000 2.365 73 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 73 S C 1.858 176.434 174.600 -0.041 0.000 1.039 73 S CA 1.812 60.067 58.200 0.093 0.000 1.033 73 S CB -0.079 63.237 63.200 0.194 0.000 0.887 73 S HN 0.643 nan 8.310 nan 0.000 0.447 74 S N 0.962 116.650 115.700 -0.018 0.000 2.537 74 S HA 0.187 4.657 4.470 -0.000 0.000 0.240 74 S C 1.175 175.722 174.600 -0.089 0.000 0.981 74 S CA 0.633 58.812 58.200 -0.036 0.000 0.948 74 S CB -0.177 63.017 63.200 -0.011 0.000 0.759 74 S HN 0.504 nan 8.310 nan 0.000 0.531 75 A N 0.390 123.120 122.820 -0.150 0.000 2.571 75 A HA 0.641 4.961 4.320 -0.000 0.000 0.274 75 A C 0.855 178.209 177.584 -0.383 0.000 1.196 75 A CA 0.085 52.007 52.037 -0.193 0.000 0.957 75 A CB -0.158 18.772 19.000 -0.117 0.000 1.150 75 A HN 0.721 nan 8.150 nan 0.000 0.539 76 S N 0.262 115.587 115.700 -0.625 0.000 3.559 76 S HA -0.139 4.331 4.470 -0.000 0.000 0.369 76 S C 0.154 173.931 174.600 -1.371 0.000 0.987 76 S CA 1.143 58.529 58.200 -1.357 0.000 1.187 76 S CB -2.219 60.556 63.200 -0.709 0.000 0.914 76 S HN 0.736 nan 8.310 nan 0.000 0.480 77 T N 1.369 115.309 114.554 -1.023 0.000 2.812 77 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 77 T C 0.111 174.580 174.700 -0.385 0.000 0.990 77 T CA 0.068 61.794 62.100 -0.624 0.000 0.960 77 T CB 1.834 70.390 68.868 -0.519 0.000 0.948 77 T HN 0.623 nan 8.240 nan 0.000 0.438 78 A N 2.960 125.697 122.820 -0.139 0.000 2.312 78 A HA 0.824 5.144 4.320 -0.000 0.000 0.328 78 A C -1.506 176.077 177.584 -0.003 0.000 1.158 78 A CA -0.594 51.512 52.037 0.117 0.000 0.821 78 A CB 0.595 19.790 19.000 0.325 0.000 1.170 78 A HN 0.800 nan 8.150 nan 0.000 0.490 79 Y N 0.573 121.071 120.300 0.330 0.000 2.391 79 Y HA 0.521 5.071 4.550 -0.000 0.000 0.341 79 Y C -0.329 175.527 175.900 -0.073 0.000 0.965 79 Y CA -0.730 57.464 58.100 0.157 0.000 1.067 79 Y CB 2.092 40.593 38.460 0.068 0.000 1.199 79 Y HN 0.631 nan 8.280 nan 0.000 0.450 80 L N 3.488 124.515 121.223 -0.327 0.000 2.296 80 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 80 L C -0.609 176.084 176.870 -0.294 0.000 1.023 80 L CA -0.302 54.137 54.840 -0.668 0.000 0.812 80 L CB 1.241 42.329 42.059 -1.618 0.000 1.223 80 L HN 0.722 nan 8.230 nan 0.000 0.421 81 E N 4.278 124.372 120.200 -0.177 0.000 2.244 81 E HA 0.769 5.119 4.350 -0.000 0.000 0.266 81 E C -1.747 174.694 176.600 -0.265 0.000 0.914 81 E CA -0.758 55.532 56.400 -0.183 0.000 0.794 81 E CB 1.662 31.287 29.700 -0.125 0.000 1.210 81 E HN 0.709 nan 8.360 nan 0.000 0.414 82 L N 2.393 123.562 121.223 -0.090 0.000 2.549 82 L HA 0.462 4.802 4.340 -0.000 0.000 0.259 82 L C -1.084 175.777 176.870 -0.015 0.000 0.934 82 L CA -0.646 54.156 54.840 -0.063 0.000 0.865 82 L CB 2.139 44.171 42.059 -0.045 0.000 1.352 82 L HN 0.436 nan 8.230 nan 0.000 0.410 83 K N 1.015 121.424 120.400 0.015 0.000 2.350 83 K HA 0.465 4.785 4.320 -0.000 0.000 0.241 83 K C 0.187 176.832 176.600 0.075 0.000 0.994 83 K CA -0.998 55.314 56.287 0.042 0.000 0.839 83 K CB 1.551 34.078 32.500 0.046 0.000 1.244 83 K HN 0.400 nan 8.250 nan 0.000 0.443 84 N N 1.805 120.550 118.700 0.075 0.000 2.223 84 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 84 N C 1.132 176.709 175.510 0.113 0.000 1.016 84 N CA 1.251 54.356 53.050 0.093 0.000 0.863 84 N CB 0.151 38.686 38.487 0.080 0.000 0.983 84 N HN 0.668 nan 8.380 nan 0.000 0.429 85 E N 0.706 120.973 120.200 0.112 0.000 2.472 85 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 85 E C 0.054 176.769 176.600 0.192 0.000 1.046 85 E CA 0.762 57.241 56.400 0.131 0.000 0.871 85 E CB -0.032 29.734 29.700 0.112 0.000 0.806 85 E HN 0.207 nan 8.360 nan 0.000 0.533 86 D N 1.368 121.897 120.400 0.216 0.000 2.289 86 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 86 D C 0.126 176.623 176.300 0.328 0.000 0.966 86 D CA 0.504 54.699 54.000 0.326 0.000 0.868 86 D CB -0.144 40.806 40.800 0.249 0.000 0.943 86 D HN 0.037 nan 8.370 nan 0.000 0.514 87 T N 1.622 116.305 114.554 0.215 0.000 2.778 87 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 87 T C 0.226 175.011 174.700 0.142 0.000 0.983 87 T CA 0.332 62.541 62.100 0.181 0.000 1.193 87 T CB 0.252 69.206 68.868 0.144 0.000 0.938 87 T HN 0.200 nan 8.240 nan 0.000 0.523 88 A N 3.594 126.481 122.820 0.113 0.000 2.490 88 A HA 0.613 4.933 4.320 -0.000 0.000 0.292 88 A C -0.388 177.132 177.584 -0.106 0.000 1.047 88 A CA -1.039 50.960 52.037 -0.064 0.000 0.632 88 A CB 0.764 19.590 19.000 -0.291 0.000 1.323 88 A HN 0.537 nan 8.150 nan 0.000 0.448 89 T N 1.112 115.551 114.554 -0.190 0.000 2.837 89 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 89 T C -1.263 173.199 174.700 -0.396 0.000 0.984 89 T CA 0.447 62.417 62.100 -0.217 0.000 1.049 89 T CB 0.177 68.914 68.868 -0.219 0.000 0.947 89 T HN 0.348 nan 8.240 nan 0.000 0.472 90 Y N 1.829 122.046 120.300 -0.138 0.000 2.335 90 Y HA 0.554 5.104 4.550 -0.000 0.000 0.338 90 Y C -0.418 175.433 175.900 -0.082 0.000 0.977 90 Y CA -1.181 56.937 58.100 0.029 0.000 1.114 90 Y CB 0.983 39.544 38.460 0.168 0.000 1.182 90 Y HN 0.539 nan 8.280 nan 0.000 0.463 91 F N 2.561 122.749 119.950 0.398 0.000 2.443 91 F HA 0.540 5.067 4.527 0.000 0.000 0.335 91 F C 0.297 176.075 175.800 -0.037 0.000 1.104 91 F CA -1.189 56.953 58.000 0.236 0.000 1.013 91 F CB 0.972 40.178 39.000 0.343 0.000 1.136 91 F HN 0.527 nan 8.300 nan 0.000 0.470 92 c N 1.413 119.877 118.600 -0.228 0.000 2.351 92 c HA 0.990 5.560 4.570 -0.000 0.000 0.359 92 c C -0.144 173.664 174.090 -0.471 0.000 1.193 92 c CA -0.691 55.126 56.329 -0.853 0.000 2.270 92 c CB 0.381 42.118 42.510 -1.289 0.000 2.369 92 c HN 1.100 nan 8.230 nan 0.000 0.553 93 A N 2.480 124.967 122.820 -0.555 0.000 2.566 93 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 93 A C -0.715 176.644 177.584 -0.375 0.000 1.059 93 A CA -0.596 51.120 52.037 -0.536 0.000 0.691 93 A CB 0.711 19.099 19.000 -1.019 0.000 1.282 93 A HN 1.012 nan 8.150 nan 0.000 0.401 94 L N 3.541 124.574 121.223 -0.317 0.000 2.376 94 L HA 0.376 4.716 4.340 -0.000 0.000 0.250 94 L C 1.465 178.099 176.870 -0.393 0.000 1.335 94 L CA 0.788 55.452 54.840 -0.294 0.000 1.214 94 L CB -1.545 40.270 42.059 -0.407 0.000 1.395 94 L HN 1.346 nan 8.230 nan 0.000 0.424 95 G N 1.496 110.050 108.800 -0.412 0.000 2.596 95 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.295 95 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.295 95 G C -0.020 174.567 174.900 -0.523 0.000 1.240 95 G CA 0.294 44.960 45.100 -0.723 0.000 0.985 95 G HN 0.631 nan 8.290 nan 0.000 0.555 102 H N -1.073 117.897 119.070 -0.168 0.000 3.137 102 H HA 0.485 5.041 4.556 -0.000 0.000 0.336 102 H C -2.021 173.289 175.328 -0.030 0.000 1.055 102 H CA -0.496 55.522 56.048 -0.049 0.000 1.349 102 H CB 0.819 30.477 29.762 -0.172 0.000 1.939 102 H HN 0.047 nan 8.280 nan 0.000 0.487 103 W N 3.727 124.764 121.300 -0.438 0.000 2.438 103 W HA 0.560 5.220 4.660 -0.000 0.000 0.324 103 W C 0.948 177.354 176.519 -0.188 0.000 1.119 103 W CA -0.065 57.128 57.345 -0.254 0.000 1.221 103 W CB 1.355 30.648 29.460 -0.279 0.000 1.253 103 W HN 0.780 nan 8.180 nan 0.000 0.555 104 G N 1.754 110.682 108.800 0.213 0.000 2.684 104 G HA2 0.174 4.134 3.960 -0.000 0.000 0.255 104 G HA3 0.174 4.134 3.960 -0.000 0.000 0.255 104 G C 0.459 175.572 174.900 0.356 0.000 1.219 104 G CA -0.613 44.627 45.100 0.234 0.000 0.901 104 G HN 0.649 nan 8.290 nan 0.000 0.548 105 L N 0.661 122.038 121.223 0.255 0.000 2.395 105 L HA 0.231 4.571 4.340 -0.000 0.000 0.218 105 L C 1.549 178.563 176.870 0.239 0.000 1.130 105 L CA 0.854 55.843 54.840 0.249 0.000 0.826 105 L CB -1.064 41.078 42.059 0.138 0.000 0.941 105 L HN 0.980 nan 8.230 nan 0.000 0.451 106 G N -0.077 108.787 108.800 0.106 0.000 2.692 106 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 106 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 106 G C -0.473 174.341 174.900 -0.143 0.000 1.243 106 G CA -0.732 44.163 45.100 -0.341 0.000 0.782 106 G HN -0.046 nan 8.290 nan 0.000 0.625 107 T N 1.627 116.112 114.554 -0.114 0.000 2.841 107 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 107 T C 0.215 174.933 174.700 0.030 0.000 0.991 107 T CA -0.144 61.962 62.100 0.010 0.000 0.966 107 T CB 1.617 70.543 68.868 0.095 0.000 0.962 107 T HN 0.758 nan 8.240 nan 0.000 0.438 108 T N 4.087 118.649 114.554 0.013 0.000 2.729 108 T HA 0.418 4.768 4.350 -0.000 0.000 0.296 108 T C -0.327 174.414 174.700 0.068 0.000 0.928 108 T CA -0.401 61.716 62.100 0.029 0.000 1.045 108 T CB 0.127 68.992 68.868 -0.006 0.000 0.902 108 T HN 0.297 nan 8.240 nan 0.000 0.500 109 L N 4.670 125.979 121.223 0.143 0.000 2.296 109 L HA 0.569 4.909 4.340 -0.000 0.000 0.286 109 L C -0.207 176.733 176.870 0.117 0.000 1.023 109 L CA 0.069 54.995 54.840 0.144 0.000 0.812 109 L CB 1.479 43.684 42.059 0.244 0.000 1.223 109 L HN 0.496 nan 8.230 nan 0.000 0.421 110 T N 4.704 119.297 114.554 0.065 0.000 2.786 110 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 110 T C -0.625 174.129 174.700 0.090 0.000 0.992 110 T CA -0.373 61.767 62.100 0.067 0.000 0.954 110 T CB 1.338 70.196 68.868 -0.017 0.000 0.934 110 T HN 0.339 nan 8.240 nan 0.000 0.440 111 V N 3.432 123.418 119.914 0.120 0.000 2.383 111 V HA 0.777 4.897 4.120 -0.000 0.000 0.275 111 V C 0.158 176.340 176.094 0.147 0.000 1.036 111 V CA -0.261 62.107 62.300 0.114 0.000 0.889 111 V CB 1.275 33.158 31.823 0.099 0.000 0.985 111 V HN 0.945 nan 8.190 nan 0.000 0.459 112 S N 2.580 118.371 115.700 0.152 0.000 2.565 112 S HA 0.304 4.774 4.470 -0.000 0.000 0.274 112 S C 0.741 175.422 174.600 0.135 0.000 1.144 112 S CA 0.116 58.429 58.200 0.188 0.000 0.849 112 S CB 1.985 65.414 63.200 0.382 0.000 1.103 112 S HN 0.971 nan 8.310 nan 0.000 0.455 113 S N 2.220 117.971 115.700 0.085 0.000 2.496 113 S HA 0.390 4.860 4.470 -0.000 0.000 0.224 113 S C 0.893 175.519 174.600 0.044 0.000 0.996 113 S CA 0.399 58.629 58.200 0.049 0.000 0.927 113 S CB -0.325 62.886 63.200 0.018 0.000 0.774 113 S HN 1.225 nan 8.310 nan 0.000 0.524 114 A N 1.513 124.359 122.820 0.044 0.000 2.340 114 A HA 0.666 4.986 4.320 -0.000 0.000 0.268 114 A C 0.455 178.125 177.584 0.144 0.000 1.100 114 A CA -0.443 51.596 52.037 0.004 0.000 0.803 114 A CB 0.463 19.314 19.000 -0.249 0.000 1.043 114 A HN 0.350 nan 8.150 nan 0.000 0.488 115 S N -0.169 115.600 115.700 0.114 0.000 2.632 115 S HA 0.377 4.847 4.470 -0.000 0.000 0.267 115 S C 0.757 175.513 174.600 0.259 0.000 1.276 115 S CA -0.163 58.129 58.200 0.154 0.000 0.998 115 S CB 0.858 64.115 63.200 0.096 0.000 0.953 115 S HN 0.895 nan 8.310 nan 0.000 0.547 116 T N 1.425 116.121 114.554 0.237 0.000 2.932 116 T HA 0.188 4.538 4.350 -0.000 0.000 0.312 116 T C -0.410 174.456 174.700 0.276 0.000 1.071 116 T CA 0.201 62.477 62.100 0.293 0.000 1.128 116 T CB 0.015 69.002 68.868 0.197 0.000 0.984 116 T HN 0.502 nan 8.240 nan 0.000 0.549 117 K N 2.641 123.251 120.400 0.350 0.000 2.541 117 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 117 K C 0.148 176.902 176.600 0.256 0.000 0.950 117 K CA -0.768 55.672 56.287 0.255 0.000 0.805 117 K CB 1.139 33.764 32.500 0.207 0.000 1.166 117 K HN 0.787 nan 8.250 nan 0.000 0.430 118 G N 4.035 112.958 108.800 0.204 0.000 2.527 118 G HA2 0.250 4.210 3.960 -0.000 0.000 0.248 118 G HA3 0.250 4.210 3.960 -0.000 0.000 0.248 118 G C -2.363 172.554 174.900 0.027 0.000 1.231 118 G CA -0.942 44.246 45.100 0.146 0.000 0.838 118 G HN 0.429 nan 8.290 nan 0.000 0.570 119 P HA 0.191 nan 4.420 nan 0.000 0.274 119 P C -0.353 176.898 177.300 -0.082 0.000 1.231 119 P CA -0.307 62.772 63.100 -0.035 0.000 0.790 119 P CB 1.281 32.880 31.700 -0.168 0.000 0.951 120 S N 0.725 116.364 115.700 -0.102 0.000 2.525 120 S HA 0.367 4.837 4.470 -0.000 0.000 0.278 120 S C 0.019 174.293 174.600 -0.544 0.000 1.234 120 S CA -0.573 57.433 58.200 -0.325 0.000 1.058 120 S CB 0.646 63.684 63.200 -0.269 0.000 0.983 120 S HN 0.216 nan 8.310 nan 0.000 0.495 121 V N 4.511 124.016 119.914 -0.682 0.000 2.409 121 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 121 V C -1.166 174.575 176.094 -0.588 0.000 1.020 121 V CA -0.556 61.448 62.300 -0.494 0.000 0.848 121 V CB 0.580 32.247 31.823 -0.259 0.000 0.990 121 V HN 0.746 nan 8.190 nan 0.000 0.430 122 F N 5.789 125.758 119.950 0.033 0.000 2.540 122 F HA 0.618 5.145 4.527 -0.000 0.000 0.317 122 F C -2.276 173.559 175.800 0.058 0.000 1.104 122 F CA -2.927 55.098 58.000 0.041 0.000 0.913 122 F CB 2.195 41.221 39.000 0.044 0.000 1.170 122 F HN 0.274 nan 8.300 nan 0.000 0.450 123 P HA 0.175 nan 4.420 nan 0.000 0.271 123 P C -0.876 176.536 177.300 0.186 0.000 1.220 123 P CA 0.014 63.232 63.100 0.197 0.000 0.768 123 P CB 1.002 32.800 31.700 0.163 0.000 0.848 124 L N 2.876 124.212 121.223 0.188 0.000 2.272 124 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 124 L C 0.921 177.862 176.870 0.118 0.000 1.045 124 L CA -0.853 54.072 54.840 0.143 0.000 0.842 124 L CB 0.844 42.995 42.059 0.152 0.000 1.224 124 L HN 0.366 nan 8.230 nan 0.000 0.430 125 A N 5.402 128.275 122.820 0.089 0.000 2.440 125 A HA 0.467 4.787 4.320 -0.000 0.000 0.251 125 A C -2.114 175.496 177.584 0.043 0.000 1.089 125 A CA -1.211 50.869 52.037 0.072 0.000 0.779 125 A CB -0.351 18.686 19.000 0.063 0.000 1.022 125 A HN 0.484 nan 8.150 nan 0.000 0.492 126 P HA -0.046 nan 4.420 nan 0.000 0.249 126 P C 0.192 177.492 177.300 0.000 0.000 1.140 126 P CA 0.878 63.974 63.100 -0.008 0.000 0.803 126 P CB -0.041 31.653 31.700 -0.011 0.000 0.745 137 T N -0.896 113.648 114.554 -0.017 0.000 2.912 137 T HA 0.835 5.185 4.350 -0.000 0.000 0.288 137 T C -0.328 174.349 174.700 -0.038 0.000 1.030 137 T CA 0.100 62.181 62.100 -0.030 0.000 1.020 137 T CB 2.526 71.373 68.868 -0.035 0.000 1.056 137 T HN 1.197 nan 8.240 nan 0.000 0.480 138 A N 1.207 123.990 122.820 -0.062 0.000 2.380 138 A HA 0.933 5.253 4.320 -0.000 0.000 0.315 138 A C -0.134 177.384 177.584 -0.111 0.000 1.101 138 A CA -0.923 51.071 52.037 -0.072 0.000 0.771 138 A CB 1.235 20.193 19.000 -0.070 0.000 1.287 138 A HN 1.504 nan 8.150 nan 0.000 0.436 139 A N 0.975 123.742 122.820 -0.089 0.000 2.317 139 A HA 0.775 5.095 4.320 -0.000 0.000 0.327 139 A C -0.521 176.995 177.584 -0.113 0.000 1.178 139 A CA -0.400 51.574 52.037 -0.105 0.000 0.817 139 A CB 0.291 19.267 19.000 -0.041 0.000 1.189 139 A HN 1.827 nan 8.150 nan 0.000 0.489 140 L N -0.175 120.941 121.223 -0.178 0.000 2.341 140 L HA 1.092 5.432 4.340 -0.000 0.000 0.254 140 L C 0.091 176.921 176.870 -0.067 0.000 1.040 140 L CA -0.231 54.544 54.840 -0.109 0.000 0.837 140 L CB 1.496 43.466 42.059 -0.149 0.000 1.425 140 L HN 1.102 nan 8.230 nan 0.000 0.414 141 G N -1.499 107.396 108.800 0.158 0.000 2.554 141 G HA2 0.597 4.557 3.960 -0.000 0.000 0.306 141 G HA3 0.597 4.557 3.960 -0.000 0.000 0.306 141 G C -2.055 173.145 174.900 0.500 0.000 1.320 141 G CA -0.497 44.835 45.100 0.386 0.000 0.800 141 G HN 0.790 nan 8.290 nan 0.000 0.481 142 c N -0.508 118.359 118.600 0.445 0.000 2.609 142 c HA 0.690 5.260 4.570 -0.000 0.000 0.313 142 c C -0.501 173.718 174.090 0.214 0.000 1.175 142 c CA -0.570 55.903 56.329 0.241 0.000 1.434 142 c CB 0.763 43.302 42.510 0.048 0.000 2.005 142 c HN 0.816 nan 8.230 nan 0.000 0.471 143 L N 4.442 125.785 121.223 0.201 0.000 2.275 143 L HA 0.747 5.087 4.340 -0.000 0.000 0.288 143 L C -0.655 176.305 176.870 0.149 0.000 1.046 143 L CA 0.258 55.223 54.840 0.208 0.000 0.805 143 L CB 1.150 43.370 42.059 0.268 0.000 1.193 143 L HN 0.501 nan 8.230 nan 0.000 0.426 144 V N 5.907 125.905 119.914 0.141 0.000 2.284 144 V HA 0.442 4.562 4.120 -0.000 0.000 0.274 144 V C -0.052 176.166 176.094 0.207 0.000 1.023 144 V CA -0.648 61.703 62.300 0.086 0.000 0.808 144 V CB 0.736 32.581 31.823 0.037 0.000 1.035 144 V HN 0.744 nan 8.190 nan 0.000 0.445 145 K N 2.791 123.294 120.400 0.172 0.000 2.259 145 K HA 0.447 4.767 4.320 -0.000 0.000 0.252 145 K C -0.805 175.913 176.600 0.198 0.000 0.936 145 K CA -0.506 55.910 56.287 0.214 0.000 0.810 145 K CB 1.195 33.852 32.500 0.262 0.000 1.143 145 K HN 0.628 nan 8.250 nan 0.000 0.427 146 D N 2.239 122.722 120.400 0.140 0.000 2.778 146 D HA -0.206 4.434 4.640 -0.000 0.000 0.246 146 D C -1.196 175.178 176.300 0.123 0.000 1.107 146 D CA 1.149 55.194 54.000 0.076 0.000 0.732 146 D CB -1.449 39.402 40.800 0.086 0.000 1.055 146 D HN 0.506 nan 8.370 nan 0.000 0.429 147 Y N -1.519 118.814 120.300 0.055 0.000 2.598 147 Y HA 0.816 5.366 4.550 -0.000 0.000 0.340 147 Y C -1.046 174.998 175.900 0.240 0.000 1.038 147 Y CA -1.743 56.359 58.100 0.004 0.000 1.100 147 Y CB 1.603 39.880 38.460 -0.305 0.000 1.281 147 Y HN -0.042 nan 8.280 nan 0.000 0.488 148 F N 3.575 123.664 119.950 0.232 0.000 2.635 148 F HA 0.692 5.219 4.527 -0.000 0.000 0.314 148 F C -3.116 172.942 175.800 0.431 0.000 1.119 148 F CA -2.197 55.986 58.000 0.306 0.000 1.000 148 F CB 2.490 41.573 39.000 0.138 0.000 1.278 148 F HN 0.457 nan 8.300 nan 0.000 0.446 149 P HA 0.277 nan 4.420 nan 0.000 0.314 149 P C -1.011 176.349 177.300 0.101 0.000 1.306 149 P CA -0.326 62.424 63.100 -0.584 0.000 0.782 149 P CB 1.329 32.513 31.700 -0.859 0.000 1.337 150 E N 0.222 120.363 120.200 -0.100 0.000 2.408 150 E HA 0.186 4.536 4.350 -0.000 0.000 0.259 150 E C -1.784 174.817 176.600 0.002 0.000 1.110 150 E CA -0.734 55.642 56.400 -0.039 0.000 0.929 150 E CB -0.326 29.213 29.700 -0.268 0.000 0.971 150 E HN 0.430 nan 8.360 nan 0.000 0.438 151 P HA 0.365 nan 4.420 nan 0.000 0.291 151 P C -0.940 176.386 177.300 0.044 0.000 1.304 151 P CA -0.680 62.441 63.100 0.035 0.000 0.929 151 P CB 1.441 33.138 31.700 -0.004 0.000 1.317 152 V N 0.296 120.173 119.914 -0.062 0.000 2.628 152 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 152 V C 0.397 176.441 176.094 -0.083 0.000 1.045 152 V CA -0.283 61.920 62.300 -0.161 0.000 0.905 152 V CB 1.886 33.419 31.823 -0.484 0.000 0.997 152 V HN 0.860 nan 8.190 nan 0.000 0.436 153 T N 1.862 116.372 114.554 -0.073 0.000 2.918 153 T HA 0.879 5.229 4.350 -0.000 0.000 0.286 153 T C -0.658 173.999 174.700 -0.071 0.000 1.026 153 T CA -0.580 61.490 62.100 -0.050 0.000 1.031 153 T CB 1.843 70.691 68.868 -0.033 0.000 1.046 153 T HN 0.366 nan 8.240 nan 0.000 0.479 163 S N -0.120 115.601 115.700 0.036 0.000 3.581 163 S HA -0.141 4.329 4.470 -0.000 0.000 0.354 163 S C 1.258 175.876 174.600 0.030 0.000 1.059 163 S CA 1.707 59.915 58.200 0.014 0.000 1.060 163 S CB -1.402 61.801 63.200 0.004 0.000 0.908 163 S HN 1.126 nan 8.310 nan 0.000 0.475 164 G N -0.716 108.119 108.800 0.058 0.000 2.175 164 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.244 164 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.244 164 G C 0.779 175.717 174.900 0.063 0.000 0.982 164 G CA 0.835 45.971 45.100 0.060 0.000 0.641 164 G HN 1.659 nan 8.290 nan 0.000 0.527 165 A N -1.015 121.846 122.820 0.069 0.000 2.067 165 A HA 0.604 4.924 4.320 -0.000 0.000 0.217 165 A C 1.094 178.721 177.584 0.072 0.000 1.156 165 A CA 1.627 53.697 52.037 0.056 0.000 0.683 165 A CB 0.121 19.146 19.000 0.041 0.000 0.808 165 A HN 1.322 nan 8.150 nan 0.000 0.455 166 L N 0.625 121.920 121.223 0.120 0.000 2.298 166 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 166 L C 0.696 177.632 176.870 0.110 0.000 1.013 166 L CA 0.875 55.789 54.840 0.124 0.000 0.824 166 L CB 1.594 43.775 42.059 0.204 0.000 1.221 166 L HN 0.241 nan 8.230 nan 0.000 0.418 167 T N -1.055 113.521 114.554 0.037 0.000 3.029 167 T HA 0.163 4.513 4.350 -0.000 0.000 0.256 167 T C 0.653 175.318 174.700 -0.059 0.000 0.914 167 T CA 0.471 62.578 62.100 0.011 0.000 0.880 167 T CB -0.124 68.755 68.868 0.017 0.000 1.246 167 T HN 0.514 nan 8.240 nan 0.000 0.523 168 S N 1.160 116.822 115.700 -0.063 0.000 2.481 168 S HA 0.562 5.032 4.470 -0.000 0.000 0.276 168 S C 0.862 175.367 174.600 -0.159 0.000 1.247 168 S CA 0.632 58.775 58.200 -0.095 0.000 1.053 168 S CB -0.550 62.615 63.200 -0.058 0.000 0.925 168 S HN 1.614 nan 8.310 nan 0.000 0.491 172 H N 1.965 120.946 119.070 -0.149 0.000 2.727 172 H HA 0.557 5.113 4.556 -0.000 0.000 0.330 172 H C -0.648 174.523 175.328 -0.262 0.000 0.986 172 H CA -0.393 55.500 56.048 -0.257 0.000 1.251 172 H CB 2.306 31.821 29.762 -0.412 0.000 1.493 172 H HN 0.577 nan 8.280 nan 0.000 0.515 173 T N 5.058 119.562 114.554 -0.082 0.000 2.756 173 T HA 0.286 4.636 4.350 -0.000 0.000 0.290 173 T C 0.332 174.973 174.700 -0.098 0.000 0.985 173 T CA -0.521 61.573 62.100 -0.010 0.000 0.955 173 T CB 0.039 68.958 68.868 0.085 0.000 0.930 173 T HN 0.171 nan 8.240 nan 0.000 0.451 174 F N 3.785 123.812 119.950 0.128 0.000 2.410 174 F HA 0.354 4.881 4.527 -0.000 0.000 0.334 174 F C -1.579 174.277 175.800 0.093 0.000 1.134 174 F CA -2.192 55.866 58.000 0.097 0.000 1.227 174 F CB -0.093 38.961 39.000 0.089 0.000 1.194 174 F HN 0.336 nan 8.300 nan 0.000 0.571 175 P HA 0.130 nan 4.420 nan 0.000 0.269 175 P C -0.890 176.533 177.300 0.204 0.000 1.209 175 P CA -0.340 62.871 63.100 0.185 0.000 0.776 175 P CB 0.384 32.173 31.700 0.148 0.000 0.876 176 A N 2.628 125.552 122.820 0.173 0.000 2.531 176 A HA 0.347 4.667 4.320 -0.000 0.000 0.236 176 A C 0.377 178.074 177.584 0.190 0.000 1.062 176 A CA -0.080 52.075 52.037 0.196 0.000 0.760 176 A CB -0.442 18.640 19.000 0.137 0.000 0.995 176 A HN 0.471 nan 8.150 nan 0.000 0.501 177 V N 1.094 121.117 119.914 0.183 0.000 2.630 177 V HA 0.698 4.818 4.120 -0.000 0.000 0.305 177 V C -0.134 176.057 176.094 0.161 0.000 1.046 177 V CA -1.156 61.233 62.300 0.149 0.000 0.934 177 V CB 1.356 33.226 31.823 0.078 0.000 1.003 177 V HN 0.882 nan 8.190 nan 0.000 0.451 178 L N 3.631 124.919 121.223 0.107 0.000 2.281 178 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 178 L C 0.298 177.126 176.870 -0.070 0.000 1.074 178 L CA 0.506 55.317 54.840 -0.047 0.000 0.817 178 L CB 0.568 42.596 42.059 -0.052 0.000 1.168 178 L HN 0.913 nan 8.230 nan 0.000 0.434 179 Q N 2.330 122.061 119.800 -0.116 0.000 2.318 179 Q HA 0.374 4.714 4.340 -0.000 0.000 0.222 179 Q C 0.396 176.341 176.000 -0.091 0.000 1.003 179 Q CA -0.672 55.083 55.803 -0.080 0.000 0.936 179 Q CB 1.009 29.705 28.738 -0.069 0.000 1.204 179 Q HN 0.781 nan 8.270 nan 0.000 0.524 183 G N 1.542 110.237 108.800 -0.175 0.000 2.143 183 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.249 183 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.249 183 G C -0.167 174.522 174.900 -0.352 0.000 0.981 183 G CA 0.506 45.456 45.100 -0.251 0.000 0.665 183 G HN 0.756 nan 8.290 nan 0.000 0.528 184 L N -0.706 120.341 121.223 -0.293 0.000 2.330 184 L HA 0.711 5.051 4.340 -0.000 0.000 0.271 184 L C 0.516 177.155 176.870 -0.385 0.000 1.013 184 L CA -1.654 53.010 54.840 -0.293 0.000 0.816 184 L CB 1.006 42.982 42.059 -0.138 0.000 1.287 184 L HN 0.037 nan 8.230 nan 0.000 0.435 185 Y N 0.241 120.351 120.300 -0.318 0.000 2.300 185 Y HA 0.483 5.033 4.550 -0.000 0.000 0.328 185 Y C 0.583 176.180 175.900 -0.505 0.000 1.270 185 Y CA -0.054 57.744 58.100 -0.502 0.000 1.352 185 Y CB 1.583 39.511 38.460 -0.887 0.000 1.286 185 Y HN 0.477 nan 8.280 nan 0.000 0.536 186 S N 1.751 117.446 115.700 -0.007 0.000 2.535 186 S HA 0.783 5.253 4.470 -0.000 0.000 0.272 186 S C -1.976 172.765 174.600 0.236 0.000 1.149 186 S CA -0.681 57.611 58.200 0.153 0.000 0.888 186 S CB 0.510 63.772 63.200 0.102 0.000 1.110 186 S HN 0.620 nan 8.310 nan 0.000 0.463 187 L N 1.068 122.466 121.223 0.291 0.000 2.600 187 L HA 1.013 5.353 4.340 -0.000 0.000 0.257 187 L C -0.570 176.443 176.870 0.238 0.000 1.048 187 L CA -0.624 54.369 54.840 0.256 0.000 0.869 187 L CB 1.306 43.540 42.059 0.291 0.000 1.482 187 L HN 0.660 nan 8.230 nan 0.000 0.408 188 S N -0.610 115.258 115.700 0.280 0.000 2.634 188 S HA 0.908 5.378 4.470 -0.000 0.000 0.296 188 S C -0.657 174.216 174.600 0.454 0.000 1.104 188 S CA -0.373 58.014 58.200 0.311 0.000 0.920 188 S CB 1.584 64.928 63.200 0.240 0.000 1.111 188 S HN 1.129 nan 8.310 nan 0.000 0.493 189 S N 0.385 116.330 115.700 0.408 0.000 2.557 189 S HA 0.758 5.228 4.470 -0.000 0.000 0.291 189 S C -0.737 174.161 174.600 0.497 0.000 1.116 189 S CA -0.417 58.050 58.200 0.446 0.000 0.992 189 S CB 0.688 64.157 63.200 0.448 0.000 1.028 189 S HN 1.644 nan 8.310 nan 0.000 0.484 190 V N 2.016 122.117 119.914 0.312 0.000 3.102 190 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 190 V C -0.757 175.204 176.094 -0.221 0.000 1.135 190 V CA -0.753 61.608 62.300 0.101 0.000 1.022 190 V CB 1.466 33.398 31.823 0.183 0.000 1.056 190 V HN 0.802 nan 8.190 nan 0.000 0.436 191 V N 1.902 121.553 119.914 -0.439 0.000 2.851 191 V HA 0.772 4.892 4.120 -0.000 0.000 0.307 191 V C -0.113 175.748 176.094 -0.389 0.000 1.129 191 V CA 0.503 62.478 62.300 -0.542 0.000 0.932 191 V CB 2.586 33.836 31.823 -0.956 0.000 1.024 191 V HN 1.477 nan 8.190 nan 0.000 0.426 192 T N 3.937 118.326 114.554 -0.275 0.000 2.799 192 T HA 0.788 5.138 4.350 -0.000 0.000 0.286 192 T C -0.316 174.252 174.700 -0.220 0.000 0.973 192 T CA -0.160 61.819 62.100 -0.202 0.000 1.035 192 T CB 1.244 70.047 68.868 -0.108 0.000 0.932 192 T HN 1.605 nan 8.240 nan 0.000 0.469 193 V N -0.745 119.041 119.914 -0.214 0.000 3.130 193 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 193 V C -3.229 172.813 176.094 -0.088 0.000 1.158 193 V CA -3.356 58.843 62.300 -0.169 0.000 1.029 193 V CB 1.628 33.266 31.823 -0.309 0.000 1.057 193 V HN 0.633 nan 8.190 nan 0.000 0.436 194 P HA 0.308 nan 4.420 nan 0.000 0.271 194 P C 0.737 178.040 177.300 0.004 0.000 1.220 194 P CA 0.231 63.328 63.100 -0.005 0.000 0.768 194 P CB 1.083 32.794 31.700 0.018 0.000 0.848 195 S N 1.805 117.504 115.700 -0.003 0.000 2.383 195 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 195 S C 1.758 176.374 174.600 0.026 0.000 1.030 195 S CA 1.880 60.083 58.200 0.005 0.000 1.002 195 S CB -0.816 62.384 63.200 0.001 0.000 0.829 195 S HN 0.678 nan 8.310 nan 0.000 0.467 196 S N 1.524 117.239 115.700 0.025 0.000 2.547 196 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 196 S C 1.569 176.196 174.600 0.044 0.000 0.980 196 S CA 0.922 59.140 58.200 0.029 0.000 0.941 196 S CB -0.398 62.815 63.200 0.021 0.000 0.763 196 S HN 0.581 nan 8.310 nan 0.000 0.532 197 S N 0.522 116.264 115.700 0.069 0.000 2.540 197 S HA 0.322 4.792 4.470 -0.000 0.000 0.218 197 S C 1.441 176.130 174.600 0.148 0.000 0.977 197 S CA -0.424 57.836 58.200 0.100 0.000 0.918 197 S CB -0.577 62.705 63.200 0.137 0.000 0.806 197 S HN 0.479 nan 8.310 nan 0.000 0.496 198 L N 1.118 122.421 121.223 0.134 0.000 2.191 198 L HA 0.069 4.409 4.340 -0.000 0.000 0.212 198 L C 2.706 179.644 176.870 0.113 0.000 1.103 198 L CA 1.303 56.237 54.840 0.157 0.000 0.769 198 L CB -0.839 41.276 42.059 0.094 0.000 0.908 198 L HN 0.573 nan 8.230 nan 0.000 0.438 199 G N -0.682 108.162 108.800 0.072 0.000 2.453 199 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.215 199 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.215 199 G C 0.878 175.798 174.900 0.034 0.000 1.147 199 G CA 0.794 45.923 45.100 0.049 0.000 0.802 199 G HN 0.415 nan 8.290 nan 0.000 0.535 206 Y N 2.069 122.443 120.300 0.123 0.000 2.331 206 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 206 Y C -0.014 176.037 175.900 0.252 0.000 0.960 206 Y CA -1.150 57.082 58.100 0.221 0.000 1.130 206 Y CB 1.347 39.942 38.460 0.225 0.000 1.164 206 Y HN 0.491 nan 8.280 nan 0.000 0.458 207 I N 3.857 124.652 120.570 0.375 0.000 2.512 207 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 207 I C -0.587 175.446 176.117 -0.140 0.000 1.069 207 I CA -0.900 60.472 61.300 0.120 0.000 1.056 207 I CB 1.352 39.374 38.000 0.038 0.000 1.229 207 I HN 0.679 nan 8.210 nan 0.000 0.429 208 c N 3.207 121.470 118.600 -0.561 0.000 2.463 208 c HA 0.583 5.153 4.570 -0.000 0.000 0.380 208 c C -0.077 173.711 174.090 -0.504 0.000 1.264 208 c CA -0.642 55.050 56.329 -1.061 0.000 2.161 208 c CB -0.443 41.200 42.510 -1.445 0.000 2.515 208 c HN 0.821 nan 8.230 nan 0.000 0.565 209 N N 1.763 120.199 118.700 -0.440 0.000 2.417 209 N HA 0.611 5.351 4.740 -0.000 0.000 0.274 209 N C -1.145 174.230 175.510 -0.226 0.000 0.987 209 N CA -0.543 52.358 53.050 -0.247 0.000 0.912 209 N CB 1.866 40.255 38.487 -0.163 0.000 1.177 209 N HN 0.643 nan 8.380 nan 0.000 0.490 210 V N 1.832 121.638 119.914 -0.180 0.000 2.513 210 V HA 0.495 4.615 4.120 -0.000 0.000 0.299 210 V C -0.465 175.563 176.094 -0.110 0.000 1.035 210 V CA -0.738 61.468 62.300 -0.156 0.000 0.889 210 V CB 1.607 33.329 31.823 -0.168 0.000 0.988 210 V HN 0.687 nan 8.190 nan 0.000 0.440 211 N N 1.893 120.536 118.700 -0.095 0.000 2.410 211 N HA 0.333 5.073 4.740 -0.000 0.000 0.287 211 N C -1.128 174.364 175.510 -0.030 0.000 1.044 211 N CA -0.484 52.530 53.050 -0.059 0.000 0.881 211 N CB 1.203 39.656 38.487 -0.057 0.000 1.405 211 N HN 0.849 nan 8.380 nan 0.000 0.490 212 H N 3.554 122.543 119.070 -0.135 0.000 2.791 212 H HA 0.246 4.802 4.556 -0.000 0.000 0.272 212 H C 0.124 175.405 175.328 -0.079 0.000 1.188 212 H CA -0.299 55.664 56.048 -0.142 0.000 1.436 212 H CB 0.862 30.517 29.762 -0.177 0.000 1.467 212 H HN 0.550 nan 8.280 nan 0.000 0.500 213 K N 3.089 123.328 120.400 -0.268 0.000 2.063 213 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 213 K C -1.044 175.373 176.600 -0.304 0.000 1.048 213 K CA 1.412 57.563 56.287 -0.225 0.000 0.928 213 K CB -0.523 31.890 32.500 -0.144 0.000 0.713 213 K HN 0.444 nan 8.250 nan 0.000 0.442 214 P HA -0.146 nan 4.420 nan 0.000 0.219 214 P C 0.841 178.006 177.300 -0.225 0.000 1.146 214 P CA 1.429 64.328 63.100 -0.336 0.000 0.808 214 P CB 0.119 31.600 31.700 -0.366 0.000 0.779 215 S N -3.215 112.323 115.700 -0.271 0.000 2.578 215 S HA 0.139 4.609 4.470 -0.000 0.000 0.231 215 S C 0.635 175.233 174.600 -0.003 0.000 0.994 215 S CA -0.411 57.788 58.200 -0.002 0.000 0.956 215 S CB -0.956 62.384 63.200 0.233 0.000 0.870 215 S HN -0.020 nan 8.310 nan 0.000 0.494 216 N N 1.484 120.144 118.700 -0.066 0.000 2.735 216 N HA -0.115 4.625 4.740 -0.000 0.000 0.248 216 N C -1.073 174.430 175.510 -0.011 0.000 1.083 216 N CA 1.224 54.251 53.050 -0.039 0.000 0.703 216 N CB -1.691 36.782 38.487 -0.024 0.000 1.005 216 N HN 0.521 nan 8.380 nan 0.000 0.550 217 T N 1.410 115.970 114.554 0.010 0.000 2.743 217 T HA 0.313 4.663 4.350 -0.000 0.000 0.293 217 T C 0.529 175.223 174.700 -0.011 0.000 0.945 217 T CA -0.101 62.012 62.100 0.021 0.000 1.030 217 T CB 1.554 70.465 68.868 0.072 0.000 0.912 217 T HN 0.010 nan 8.240 nan 0.000 0.483 218 K N 2.748 123.132 120.400 -0.026 0.000 2.413 218 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 218 K C -1.313 175.255 176.600 -0.052 0.000 0.946 218 K CA -0.761 55.500 56.287 -0.043 0.000 0.823 218 K CB 2.153 34.630 32.500 -0.039 0.000 1.109 218 K HN 0.294 nan 8.250 nan 0.000 0.427 219 V N 2.561 122.430 119.914 -0.075 0.000 2.686 219 V HA 0.242 4.362 4.120 -0.000 0.000 0.306 219 V C -0.931 175.101 176.094 -0.104 0.000 1.065 219 V CA -1.070 61.179 62.300 -0.084 0.000 0.894 219 V CB 2.092 33.854 31.823 -0.101 0.000 1.004 219 V HN 0.689 nan 8.190 nan 0.000 0.424 220 D N 3.379 123.727 120.400 -0.087 0.000 2.168 220 D HA 0.549 5.189 4.640 -0.000 0.000 0.246 220 D C -0.366 175.884 176.300 -0.084 0.000 1.050 220 D CA -0.484 53.458 54.000 -0.096 0.000 0.857 220 D CB 2.407 43.167 40.800 -0.067 0.000 1.169 220 D HN 0.456 nan 8.370 nan 0.000 0.453 221 K N 1.524 121.862 120.400 -0.103 0.000 2.463 221 K HA 0.259 4.579 4.320 -0.000 0.000 0.255 221 K C -0.705 175.888 176.600 -0.011 0.000 0.942 221 K CA -0.706 55.548 56.287 -0.055 0.000 0.814 221 K CB 1.329 33.791 32.500 -0.063 0.000 1.122 221 K HN 0.195 nan 8.250 nan 0.000 0.425 222 R N 3.278 123.798 120.500 0.032 0.000 2.401 222 R HA 0.286 4.626 4.340 -0.000 0.000 0.299 222 R C -1.039 175.334 176.300 0.122 0.000 1.064 222 R CA -0.252 55.896 56.100 0.080 0.000 1.000 222 R CB 0.481 30.820 30.300 0.065 0.000 0.973 222 R HN 0.407 nan 8.270 nan 0.000 0.438 223 V N 6.061 126.093 119.914 0.196 0.000 2.350 223 V HA 0.271 4.391 4.120 -0.000 0.000 0.285 223 V C -0.454 175.767 176.094 0.212 0.000 1.014 223 V CA -0.537 61.894 62.300 0.219 0.000 0.831 223 V CB 1.194 33.211 31.823 0.323 0.000 1.000 223 V HN 0.904 nan 8.190 nan 0.000 0.433 224 E N 5.494 125.786 120.200 0.152 0.000 2.393 224 E HA 0.664 5.014 4.350 -0.000 0.000 0.273 224 E C -3.007 173.652 176.600 0.099 0.000 0.918 224 E CA -2.382 54.099 56.400 0.135 0.000 0.773 224 E CB 2.110 31.877 29.700 0.113 0.000 1.275 224 E HN 0.350 nan 8.360 nan 0.000 0.451 225 P HA 0.048 nan 4.420 nan 0.000 0.267 225 P C -0.774 176.558 177.300 0.053 0.000 1.201 225 P CA -0.020 63.116 63.100 0.061 0.000 0.775 225 P CB 0.574 32.307 31.700 0.055 0.000 0.854 226 K N 0.000 120.425 120.400 0.042 0.000 2.780 226 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 226 K CA 0.000 56.308 56.287 0.035 0.000 0.838 226 K CB 0.000 32.522 32.500 0.036 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543