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 2r1u_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 S N 2.094 117.789 115.700 -0.007 0.000 2.580 3 S HA 0.385 4.856 4.470 0.001 0.000 0.274 3 S C 0.287 174.886 174.600 -0.002 0.000 1.329 3 S CA -0.536 57.662 58.200 -0.003 0.000 1.036 3 S CB 0.529 63.730 63.200 0.001 0.000 0.919 3 S HN 0.554 nan 8.310 nan 0.000 0.515 4 K N 2.139 122.541 120.400 0.002 0.000 2.219 4 K HA 0.332 4.652 4.320 0.001 0.000 0.258 4 K C 0.072 176.687 176.600 0.024 0.000 1.008 4 K CA -0.005 56.287 56.287 0.008 0.000 0.928 4 K CB 0.445 32.949 32.500 0.007 0.000 0.983 4 K HN 0.562 nan 8.250 nan 0.000 0.484 5 R N -0.014 120.514 120.500 0.047 0.000 2.686 5 R HA 0.632 4.973 4.340 0.001 0.000 0.286 5 R C -0.915 175.502 176.300 0.195 0.000 0.969 5 R CA -0.842 55.326 56.100 0.114 0.000 0.898 5 R CB 2.089 32.439 30.300 0.083 0.000 1.183 5 R HN 0.644 nan 8.270 nan 0.000 0.456 6 A N 2.464 125.400 122.820 0.192 0.000 2.371 6 A HA 0.597 4.917 4.320 0.001 0.000 0.311 6 A C -1.590 175.957 177.584 -0.061 0.000 1.068 6 A CA -0.649 51.441 52.037 0.088 0.000 0.744 6 A CB 1.442 20.448 19.000 0.010 0.000 1.239 6 A HN 0.528 nan 8.150 nan 0.000 0.435 7 L N 3.109 124.152 121.223 -0.300 0.000 2.305 7 L HA 0.686 5.027 4.340 0.001 0.000 0.284 7 L C -1.156 175.562 176.870 -0.255 0.000 1.013 7 L CA -0.252 54.257 54.840 -0.552 0.000 0.819 7 L CB 1.657 43.076 42.059 -1.066 0.000 1.227 7 L HN 0.392 nan 8.230 nan 0.000 0.417 8 V N 6.954 126.763 119.914 -0.175 0.000 2.334 8 V HA 0.408 4.529 4.120 0.001 0.000 0.281 8 V C 0.231 176.274 176.094 -0.085 0.000 1.016 8 V CA -0.458 61.788 62.300 -0.091 0.000 0.832 8 V CB 1.310 33.102 31.823 -0.052 0.000 0.999 8 V HN 0.590 nan 8.190 nan 0.000 0.439 9 I N 6.045 126.576 120.570 -0.065 0.000 2.337 9 I HA 0.263 4.433 4.170 0.001 0.000 0.291 9 I C -0.394 175.706 176.117 -0.028 0.000 1.046 9 I CA -0.349 60.920 61.300 -0.051 0.000 1.324 9 I CB 1.133 39.108 38.000 -0.042 0.000 1.409 9 I HN 0.384 nan 8.210 nan 0.000 0.494 10 L N 7.916 129.123 121.223 -0.027 0.000 2.276 10 L HA 0.714 5.054 4.340 0.001 0.000 0.286 10 L C -0.053 176.809 176.870 -0.013 0.000 1.024 10 L CA -0.019 54.810 54.840 -0.019 0.000 0.826 10 L CB 0.855 42.903 42.059 -0.019 0.000 1.211 10 L HN 0.668 nan 8.230 nan 0.000 0.422 11 A N 4.672 127.486 122.820 -0.010 0.000 2.354 11 A HA 0.544 4.865 4.320 0.001 0.000 0.321 11 A C -0.537 177.042 177.584 -0.008 0.000 1.125 11 A CA -0.867 51.166 52.037 -0.006 0.000 0.799 11 A CB 0.768 19.768 19.000 -0.000 0.000 1.293 11 A HN 0.683 nan 8.150 nan 0.000 0.452 12 K N 0.167 120.563 120.400 -0.006 0.000 2.484 12 K HA 0.311 4.632 4.320 0.001 0.000 0.280 12 K C 1.083 177.677 176.600 -0.010 0.000 1.013 12 K CA 1.453 57.735 56.287 -0.008 0.000 1.029 12 K CB -0.088 32.409 32.500 -0.006 0.000 0.902 12 K HN 1.818 nan 8.250 nan 0.000 0.481 13 G N 1.771 110.563 108.800 -0.014 0.000 2.157 13 G HA2 -0.279 3.681 3.960 0.001 0.000 0.248 13 G HA3 -0.279 3.681 3.960 0.001 0.000 0.248 13 G C 0.131 175.017 174.900 -0.023 0.000 0.979 13 G CA 0.075 45.164 45.100 -0.018 0.000 0.650 13 G HN 0.937 nan 8.290 nan 0.000 0.529 14 A N -0.050 122.757 122.820 -0.021 0.000 2.425 14 A HA 0.547 4.867 4.320 0.001 0.000 0.242 14 A C 0.666 178.231 177.584 -0.031 0.000 1.077 14 A CA 0.114 52.135 52.037 -0.026 0.000 0.781 14 A CB 0.390 19.378 19.000 -0.021 0.000 1.020 14 A HN 0.286 nan 8.150 nan 0.000 0.494 15 E N 1.344 121.520 120.200 -0.040 0.000 2.166 15 E HA 0.010 4.360 4.350 0.001 0.000 0.279 15 E C 1.090 177.668 176.600 -0.037 0.000 1.095 15 E CA -0.113 56.261 56.400 -0.043 0.000 0.888 15 E CB 0.562 30.228 29.700 -0.058 0.000 1.041 15 E HN 0.729 nan 8.360 nan 0.000 0.414 16 E N 4.927 125.109 120.200 -0.030 0.000 2.160 16 E HA -0.225 4.125 4.350 0.001 0.000 0.195 16 E C 1.398 177.979 176.600 -0.032 0.000 0.991 16 E CA 1.082 57.466 56.400 -0.026 0.000 0.810 16 E CB -0.211 29.478 29.700 -0.019 0.000 0.742 16 E HN 0.552 nan 8.360 nan 0.000 0.466 17 M N 0.683 120.261 119.600 -0.036 0.000 2.175 17 M HA -0.076 4.404 4.480 0.001 0.000 0.264 17 M C 1.905 178.163 176.300 -0.071 0.000 1.063 17 M CA 1.495 56.765 55.300 -0.049 0.000 1.119 17 M CB -0.203 32.374 32.600 -0.038 0.000 1.377 17 M HN 0.047 nan 8.290 nan 0.000 0.415 18 E N -0.579 119.584 120.200 -0.061 0.000 2.418 18 E HA -0.073 4.277 4.350 0.001 0.000 0.197 18 E C 1.562 178.147 176.600 -0.025 0.000 1.026 18 E CA 0.904 57.267 56.400 -0.062 0.000 0.862 18 E CB 0.046 29.694 29.700 -0.086 0.000 0.799 18 E HN 0.468 nan 8.360 nan 0.000 0.518 19 T N -0.160 114.377 114.554 -0.029 0.000 2.988 19 T HA -0.022 4.329 4.350 0.001 0.000 0.240 19 T C 2.078 176.764 174.700 -0.023 0.000 1.014 19 T CA 0.332 62.423 62.100 -0.015 0.000 1.155 19 T CB 0.011 68.868 68.868 -0.019 0.000 0.872 19 T HN -0.046 nan 8.240 nan 0.000 0.440 20 V N 1.798 121.690 119.914 -0.037 0.000 2.358 20 V HA -0.078 4.042 4.120 0.001 0.000 0.246 20 V C 2.392 178.443 176.094 -0.071 0.000 1.047 20 V CA 1.350 63.625 62.300 -0.042 0.000 1.035 20 V CB -0.658 31.145 31.823 -0.034 0.000 0.658 20 V HN 0.435 nan 8.190 nan 0.000 0.452 21 I N 0.051 120.543 120.570 -0.129 0.000 2.179 21 I HA -0.168 4.003 4.170 0.001 0.000 0.242 21 I C -0.153 175.870 176.117 -0.157 0.000 1.088 21 I CA 1.810 62.961 61.300 -0.248 0.000 1.357 21 I CB -1.399 36.302 38.000 -0.500 0.000 1.051 21 I HN 0.356 nan 8.210 nan 0.000 0.409 22 P HA -0.099 nan 4.420 nan 0.000 0.217 22 P C 1.979 179.256 177.300 -0.039 0.000 1.150 22 P CA 1.083 64.163 63.100 -0.034 0.000 0.832 22 P CB 0.085 31.816 31.700 0.053 0.000 0.787 23 V N 0.495 120.392 119.914 -0.029 0.000 2.295 23 V HA -0.257 3.863 4.120 0.001 0.000 0.246 23 V C 2.279 178.363 176.094 -0.016 0.000 1.049 23 V CA 2.257 64.544 62.300 -0.021 0.000 1.024 23 V CB -1.139 30.674 31.823 -0.017 0.000 0.648 23 V HN 0.194 nan 8.190 nan 0.000 0.447 24 D N 0.195 120.584 120.400 -0.017 0.000 2.084 24 D HA -0.143 4.498 4.640 0.001 0.000 0.194 24 D C 2.129 178.436 176.300 0.012 0.000 0.990 24 D CA 1.727 55.727 54.000 0.001 0.000 0.826 24 D CB -0.076 40.727 40.800 0.005 0.000 0.971 24 D HN 0.257 nan 8.370 nan 0.000 0.453 25 V N 1.056 120.974 119.914 0.007 0.000 2.407 25 V HA -0.246 3.874 4.120 0.001 0.000 0.248 25 V C 2.755 178.854 176.094 0.009 0.000 1.055 25 V CA 1.510 63.828 62.300 0.029 0.000 1.049 25 V CB -0.443 31.402 31.823 0.036 0.000 0.662 25 V HN 0.279 nan 8.190 nan 0.000 0.455 26 M N -0.943 118.649 119.600 -0.014 0.000 2.175 26 M HA -0.154 4.326 4.480 0.001 0.000 0.264 26 M C 2.433 178.731 176.300 -0.003 0.000 1.063 26 M CA 1.713 57.002 55.300 -0.018 0.000 1.119 26 M CB -0.421 32.160 32.600 -0.032 0.000 1.377 26 M HN 0.206 nan 8.290 nan 0.000 0.415 27 R N -0.300 120.202 120.500 0.002 0.000 2.115 27 R HA -0.057 4.284 4.340 0.001 0.000 0.230 27 R C 2.167 178.474 176.300 0.012 0.000 1.111 27 R CA 0.995 57.100 56.100 0.008 0.000 0.976 27 R CB -0.162 30.143 30.300 0.009 0.000 0.870 27 R HN 0.358 nan 8.270 nan 0.000 0.445 28 R N 0.063 120.573 120.500 0.017 0.000 2.148 28 R HA -0.024 4.316 4.340 0.001 0.000 0.227 28 R C 1.809 178.118 176.300 0.016 0.000 1.103 28 R CA 1.199 57.312 56.100 0.021 0.000 0.983 28 R CB -0.044 30.276 30.300 0.033 0.000 0.874 28 R HN 0.139 nan 8.270 nan 0.000 0.451 29 A N -0.080 122.747 122.820 0.011 0.000 2.251 29 A HA 0.232 4.552 4.320 0.001 0.000 0.209 29 A C 1.297 178.884 177.584 0.004 0.000 1.187 29 A CA 0.654 52.694 52.037 0.006 0.000 0.823 29 A CB -0.066 18.934 19.000 0.000 0.000 0.846 29 A HN 0.419 nan 8.150 nan 0.000 0.486 30 G N -0.777 108.027 108.800 0.006 0.000 2.136 30 G HA2 -0.225 3.736 3.960 0.001 0.000 0.242 30 G HA3 -0.225 3.736 3.960 0.001 0.000 0.242 30 G C 0.081 174.985 174.900 0.006 0.000 0.989 30 G CA 0.293 45.397 45.100 0.006 0.000 0.682 30 G HN 0.472 nan 8.290 nan 0.000 0.522 31 I N 0.580 121.154 120.570 0.006 0.000 2.428 31 I HA 0.247 4.418 4.170 0.001 0.000 0.289 31 I C 0.725 176.853 176.117 0.018 0.000 1.019 31 I CA -0.383 60.922 61.300 0.010 0.000 1.351 31 I CB 1.014 39.016 38.000 0.004 0.000 1.412 31 I HN -0.042 nan 8.210 nan 0.000 0.513 32 K N 5.637 126.054 120.400 0.028 0.000 2.292 32 K HA 0.374 4.694 4.320 0.001 0.000 0.290 32 K C -0.968 175.667 176.600 0.060 0.000 1.083 32 K CA -0.340 55.970 56.287 0.038 0.000 0.918 32 K CB 0.849 33.372 32.500 0.038 0.000 1.089 32 K HN 0.312 nan 8.250 nan 0.000 0.473 33 V N 2.840 122.779 119.914 0.042 0.000 2.427 33 V HA 0.227 4.347 4.120 0.001 0.000 0.286 33 V C 0.082 176.195 176.094 0.031 0.000 1.034 33 V CA -0.642 61.678 62.300 0.033 0.000 0.893 33 V CB 1.777 33.604 31.823 0.006 0.000 0.982 33 V HN 0.677 nan 8.190 nan 0.000 0.452 34 T N 4.051 118.614 114.554 0.016 0.000 2.791 34 T HA 0.394 4.744 4.350 0.001 0.000 0.288 34 T C -0.293 174.375 174.700 -0.053 0.000 0.999 34 T CA -0.307 61.795 62.100 0.002 0.000 0.952 34 T CB 1.321 70.215 68.868 0.042 0.000 0.938 34 T HN 0.346 nan 8.240 nan 0.000 0.444 35 V N 3.583 123.479 119.914 -0.031 0.000 2.372 35 V HA 0.574 4.694 4.120 0.001 0.000 0.261 35 V C 0.503 176.574 176.094 -0.037 0.000 1.055 35 V CA -0.680 61.597 62.300 -0.038 0.000 0.930 35 V CB 0.294 32.104 31.823 -0.022 0.000 1.031 35 V HN 1.021 nan 8.190 nan 0.000 0.479 36 A N 4.284 127.070 122.820 -0.056 0.000 2.288 36 A HA 0.754 5.074 4.320 0.001 0.000 0.320 36 A C 0.594 178.157 177.584 -0.034 0.000 1.217 36 A CA -0.197 51.813 52.037 -0.046 0.000 0.840 36 A CB 0.950 19.908 19.000 -0.070 0.000 1.179 36 A HN 0.916 nan 8.150 nan 0.000 0.504 37 G N 1.276 110.064 108.800 -0.021 0.000 2.349 37 G HA2 0.404 4.365 3.960 0.001 0.000 0.281 37 G HA3 0.404 4.365 3.960 0.001 0.000 0.281 37 G C 0.686 175.578 174.900 -0.014 0.000 1.182 37 G CA -0.303 44.788 45.100 -0.015 0.000 0.899 37 G HN 0.855 nan 8.290 nan 0.000 0.455 38 L N 3.543 124.758 121.223 -0.012 0.000 2.012 38 L HA -0.037 4.303 4.340 0.001 0.000 0.210 38 L C 2.721 179.589 176.870 -0.004 0.000 1.073 38 L CA 2.773 57.608 54.840 -0.009 0.000 0.748 38 L CB -0.282 41.775 42.059 -0.003 0.000 0.891 38 L HN 0.529 nan 8.230 nan 0.000 0.431 39 A N -1.726 121.092 122.820 -0.003 0.000 2.169 39 A HA 0.517 4.838 4.320 0.001 0.000 0.212 39 A C 1.194 178.777 177.584 -0.001 0.000 1.153 39 A CA 0.814 52.850 52.037 -0.001 0.000 0.756 39 A CB -0.608 18.391 19.000 -0.001 0.000 0.813 39 A HN 0.667 nan 8.150 nan 0.000 0.471 40 G N -0.473 108.325 108.800 -0.003 0.000 2.332 40 G HA2 0.146 4.107 3.960 0.001 0.000 0.265 40 G HA3 0.146 4.107 3.960 0.001 0.000 0.265 40 G C 0.191 175.090 174.900 -0.002 0.000 1.329 40 G CA -0.025 45.074 45.100 -0.001 0.000 0.949 40 G HN 0.415 nan 8.290 nan 0.000 0.476 41 K N -0.078 120.322 120.400 -0.000 0.000 2.404 41 K HA 0.259 4.579 4.320 0.001 0.000 0.194 41 K C -0.307 176.292 176.600 -0.001 0.000 1.023 41 K CA 0.161 56.448 56.287 -0.000 0.000 1.094 41 K CB 0.243 32.744 32.500 0.002 0.000 0.841 41 K HN 0.253 nan 8.250 nan 0.000 0.523 42 D N 2.991 123.391 120.400 -0.001 0.000 2.360 42 D HA 0.177 4.817 4.640 0.001 0.000 0.242 42 D C -2.314 173.984 176.300 -0.002 0.000 1.184 42 D CA -1.852 52.147 54.000 -0.001 0.000 0.930 42 D CB 0.462 41.261 40.800 -0.001 0.000 1.161 42 D HN -0.022 nan 8.370 nan 0.000 0.447 43 P HA 0.020 nan 4.420 nan 0.000 0.267 43 P C -0.733 176.564 177.300 -0.004 0.000 1.200 43 P CA -0.017 63.081 63.100 -0.003 0.000 0.772 43 P CB 0.556 32.254 31.700 -0.002 0.000 0.855 44 V N 3.522 123.433 119.914 -0.006 0.000 2.417 44 V HA 0.245 4.366 4.120 0.001 0.000 0.291 44 V C 0.238 176.328 176.094 -0.007 0.000 1.024 44 V CA -0.463 61.833 62.300 -0.007 0.000 0.861 44 V CB 1.296 33.114 31.823 -0.008 0.000 0.985 44 V HN 0.477 nan 8.190 nan 0.000 0.436 45 Q N 3.596 123.391 119.800 -0.007 0.000 2.361 45 Q HA 0.282 4.623 4.340 0.001 0.000 0.250 45 Q C -0.406 175.588 176.000 -0.010 0.000 1.023 45 Q CA -0.420 55.378 55.803 -0.008 0.000 0.915 45 Q CB 0.703 29.437 28.738 -0.007 0.000 1.238 45 Q HN 0.885 nan 8.270 nan 0.000 0.451 46 C N 1.709 121.002 119.300 -0.012 0.000 2.553 46 C HA 0.091 4.552 4.460 0.001 0.000 0.345 46 C C 2.288 177.268 174.990 -0.017 0.000 1.369 46 C CA 0.099 59.108 59.018 -0.015 0.000 2.447 46 C CB 0.777 28.507 27.740 -0.016 0.000 2.358 46 C HN 1.091 nan 8.230 nan 0.000 0.676 47 S N 0.798 116.485 115.700 -0.022 0.000 2.387 47 S HA -0.191 4.279 4.470 0.001 0.000 0.230 47 S C 1.198 175.785 174.600 -0.021 0.000 1.035 47 S CA 1.504 59.690 58.200 -0.024 0.000 1.014 47 S CB -0.286 62.894 63.200 -0.033 0.000 0.836 47 S HN 0.741 nan 8.310 nan 0.000 0.466 48 R N 1.015 121.503 120.500 -0.019 0.000 2.694 48 R HA 0.325 4.665 4.340 0.001 0.000 0.334 48 R C -0.366 175.928 176.300 -0.011 0.000 1.143 48 R CA 0.245 56.337 56.100 -0.015 0.000 1.073 48 R CB -0.503 29.789 30.300 -0.014 0.000 1.366 48 R HN 0.253 nan 8.270 nan 0.000 0.577 49 D N -1.715 118.678 120.400 -0.011 0.000 3.046 49 D HA -0.163 4.478 4.640 0.001 0.000 0.210 49 D C -0.508 175.788 176.300 -0.007 0.000 1.124 49 D CA 0.867 54.862 54.000 -0.008 0.000 0.986 49 D CB -1.196 39.600 40.800 -0.006 0.000 1.118 49 D HN 0.068 nan 8.370 nan 0.000 0.416 50 V N 0.945 120.855 119.914 -0.007 0.000 2.572 50 V HA 0.166 4.286 4.120 0.001 0.000 0.291 50 V C 0.935 177.025 176.094 -0.007 0.000 1.039 50 V CA -0.230 62.066 62.300 -0.006 0.000 1.055 50 V CB 1.749 33.568 31.823 -0.007 0.000 0.969 50 V HN -0.055 nan 8.190 nan 0.000 0.482 51 V N 7.197 127.108 119.914 -0.005 0.000 2.347 51 V HA 0.458 4.578 4.120 0.001 0.000 0.280 51 V C -0.024 176.067 176.094 -0.004 0.000 1.021 51 V CA -0.286 62.011 62.300 -0.005 0.000 0.847 51 V CB 1.288 33.109 31.823 -0.003 0.000 0.990 51 V HN 0.621 nan 8.190 nan 0.000 0.444 52 I N 3.895 124.462 120.570 -0.006 0.000 2.404 52 I HA 0.395 4.565 4.170 0.001 0.000 0.293 52 I C -0.307 175.807 176.117 -0.005 0.000 0.992 52 I CA -0.314 60.982 61.300 -0.006 0.000 1.149 52 I CB 1.794 39.789 38.000 -0.008 0.000 1.315 52 I HN 0.503 nan 8.210 nan 0.000 0.446 53 C N 7.581 126.878 119.300 -0.004 0.000 2.303 53 C HA 0.359 4.819 4.460 0.001 0.000 0.341 53 C C -1.594 173.394 174.990 -0.004 0.000 1.244 53 C CA -1.177 57.840 59.018 -0.003 0.000 1.765 53 C CB -0.360 27.379 27.740 -0.001 0.000 2.379 53 C HN 0.512 nan 8.230 nan 0.000 0.530 54 P HA 0.138 nan 4.420 nan 0.000 0.272 54 P C 0.165 177.463 177.300 -0.003 0.000 1.230 54 P CA 0.185 63.281 63.100 -0.007 0.000 0.788 54 P CB 0.993 32.687 31.700 -0.009 0.000 0.949 55 D N -0.047 120.352 120.400 -0.002 0.000 2.224 55 D HA 0.106 4.747 4.640 0.001 0.000 0.205 55 D C 0.855 177.159 176.300 0.007 0.000 0.965 55 D CA 1.286 55.288 54.000 0.004 0.000 0.852 55 D CB 0.201 41.005 40.800 0.008 0.000 0.947 55 D HN 0.560 nan 8.370 nan 0.000 0.494 56 A N -0.334 122.489 122.820 0.004 0.000 2.540 56 A HA 0.487 4.807 4.320 0.001 0.000 0.291 56 A C -0.657 176.928 177.584 0.001 0.000 1.083 56 A CA -0.469 51.572 52.037 0.007 0.000 0.650 56 A CB 0.722 19.733 19.000 0.018 0.000 1.292 56 A HN 0.022 nan 8.150 nan 0.000 0.435 57 S N -0.377 115.325 115.700 0.004 0.000 2.617 57 S HA 0.430 4.900 4.470 0.001 0.000 0.269 57 S C 0.940 175.539 174.600 -0.001 0.000 1.292 57 S CA 0.062 58.262 58.200 -0.000 0.000 1.010 57 S CB 0.947 64.148 63.200 0.002 0.000 0.944 57 S HN 1.716 nan 8.310 nan 0.000 0.536 58 L N 1.096 122.314 121.223 -0.008 0.000 2.083 58 L HA 0.006 4.346 4.340 0.001 0.000 0.209 58 L C 2.501 179.372 176.870 0.002 0.000 1.083 58 L CA 2.014 56.846 54.840 -0.013 0.000 0.752 58 L CB -1.069 40.978 42.059 -0.020 0.000 0.899 58 L HN 1.025 nan 8.230 nan 0.000 0.433 59 E N -0.760 119.442 120.200 0.003 0.000 2.058 59 E HA -0.258 4.092 4.350 0.001 0.000 0.194 59 E C 1.557 178.167 176.600 0.017 0.000 0.997 59 E CA 1.730 58.134 56.400 0.008 0.000 0.801 59 E CB 0.005 29.708 29.700 0.005 0.000 0.746 59 E HN 0.576 nan 8.360 nan 0.000 0.450 60 D N -0.332 120.080 120.400 0.019 0.000 2.137 60 D HA -0.056 4.585 4.640 0.001 0.000 0.202 60 D C 1.832 178.161 176.300 0.048 0.000 0.970 60 D CA 1.104 55.120 54.000 0.027 0.000 0.837 60 D CB -0.219 40.595 40.800 0.022 0.000 0.981 60 D HN 0.261 nan 8.370 nan 0.000 0.475 61 A N 1.356 124.209 122.820 0.054 0.000 1.972 61 A HA -0.209 4.111 4.320 0.001 0.000 0.219 61 A C 2.070 179.754 177.584 0.167 0.000 1.169 61 A CA 1.544 53.644 52.037 0.104 0.000 0.635 61 A CB -0.501 18.525 19.000 0.044 0.000 0.810 61 A HN 0.141 nan 8.150 nan 0.000 0.446 62 K N 0.109 120.570 120.400 0.101 0.000 2.147 62 K HA -0.138 4.183 4.320 0.001 0.000 0.205 62 K C 1.519 178.180 176.600 0.101 0.000 1.049 62 K CA 1.554 57.909 56.287 0.113 0.000 0.936 62 K CB -0.149 32.382 32.500 0.051 0.000 0.722 62 K HN 0.446 nan 8.250 nan 0.000 0.446 63 K N 0.182 120.622 120.400 0.067 0.000 2.525 63 K HA -0.018 4.302 4.320 0.001 0.000 0.192 63 K C 0.593 177.205 176.600 0.021 0.000 1.029 63 K CA 0.442 56.750 56.287 0.035 0.000 1.029 63 K CB 0.375 32.888 32.500 0.022 0.000 0.814 63 K HN 0.128 nan 8.250 nan 0.000 0.503 64 E N 0.383 120.610 120.200 0.046 0.000 2.501 64 E HA 0.075 4.425 4.350 0.001 0.000 0.200 64 E C 0.753 177.235 176.600 -0.198 0.000 1.016 64 E CA -0.061 56.326 56.400 -0.022 0.000 0.921 64 E CB 0.653 30.377 29.700 0.040 0.000 1.034 64 E HN 0.255 nan 8.360 nan 0.000 0.468 65 G N 2.808 111.518 108.800 -0.150 0.000 2.611 65 G HA2 0.287 4.248 3.960 0.001 0.000 0.273 65 G HA3 0.287 4.248 3.960 0.001 0.000 0.273 65 G C -1.823 172.911 174.900 -0.276 0.000 1.305 65 G CA -0.613 44.272 45.100 -0.360 0.000 1.010 65 G HN 0.017 nan 8.290 nan 0.000 0.509 66 P HA 0.388 nan 4.420 nan 0.000 0.278 66 P C -1.607 175.467 177.300 -0.375 0.000 1.266 66 P CA -0.377 62.612 63.100 -0.184 0.000 0.807 66 P CB 0.984 32.646 31.700 -0.063 0.000 1.094 67 Y N -1.184 119.110 120.300 -0.010 0.000 2.509 67 Y HA 0.197 4.747 4.550 0.000 0.000 0.341 67 Y C 1.647 177.540 175.900 -0.011 0.000 1.038 67 Y CA -0.361 57.733 58.100 -0.011 0.000 1.089 67 Y CB 1.261 39.715 38.460 -0.010 0.000 1.241 67 Y HN 0.301 nan 8.280 nan 0.000 0.468 68 D N 0.590 121.068 120.400 0.129 0.000 2.269 68 D HA -0.023 4.618 4.640 0.001 0.000 0.208 68 D C -0.371 175.966 176.300 0.061 0.000 0.963 68 D CA 1.232 55.271 54.000 0.065 0.000 0.864 68 D CB 0.787 41.608 40.800 0.036 0.000 0.936 68 D HN 0.175 nan 8.370 nan 0.000 0.505 69 V N 0.570 120.534 119.914 0.084 0.000 2.969 69 V HA 0.239 4.359 4.120 0.001 0.000 0.304 69 V C -1.583 174.525 176.094 0.023 0.000 1.192 69 V CA -0.696 61.625 62.300 0.036 0.000 0.962 69 V CB 2.568 34.384 31.823 -0.011 0.000 1.045 69 V HN -0.274 nan 8.190 nan 0.000 0.428 70 V N 6.681 126.599 119.914 0.006 0.000 2.384 70 V HA 0.564 4.684 4.120 0.001 0.000 0.287 70 V C -0.297 175.794 176.094 -0.005 0.000 1.020 70 V CA -0.509 61.773 62.300 -0.030 0.000 0.850 70 V CB 1.771 33.585 31.823 -0.014 0.000 0.987 70 V HN 0.675 nan 8.190 nan 0.000 0.436 71 V N 6.660 126.565 119.914 -0.015 0.000 2.435 71 V HA 0.493 4.613 4.120 0.001 0.000 0.290 71 V C -0.210 175.917 176.094 0.055 0.000 1.030 71 V CA -0.533 61.796 62.300 0.048 0.000 0.881 71 V CB 1.707 33.553 31.823 0.039 0.000 0.983 71 V HN 0.637 nan 8.190 nan 0.000 0.445 72 L N 7.061 128.342 121.223 0.097 0.000 2.318 72 L HA 0.464 4.805 4.340 0.001 0.000 0.277 72 L C -2.491 174.402 176.870 0.039 0.000 1.008 72 L CA -1.618 53.255 54.840 0.055 0.000 0.846 72 L CB 1.758 43.846 42.059 0.049 0.000 1.220 72 L HN 0.416 nan 8.230 nan 0.000 0.423 73 P HA 0.151 nan 4.420 nan 0.000 0.273 73 P C 0.202 177.472 177.300 -0.050 0.000 1.250 73 P CA -0.191 62.898 63.100 -0.019 0.000 0.793 73 P CB 0.807 32.500 31.700 -0.012 0.000 1.011 74 G N -1.232 107.521 108.800 -0.079 0.000 2.630 74 G HA2 0.560 4.521 3.960 0.001 0.000 0.223 74 G HA3 0.560 4.521 3.960 0.001 0.000 0.223 74 G C -0.215 174.648 174.900 -0.062 0.000 1.434 74 G CA -0.534 44.520 45.100 -0.078 0.000 1.057 74 G HN 0.823 nan 8.290 nan 0.000 0.570 75 G N -1.082 107.675 108.800 -0.071 0.000 3.338 75 G HA2 -0.150 3.810 3.960 0.001 0.000 0.686 75 G HA3 -0.150 3.810 3.960 0.001 0.000 0.686 75 G C 0.449 175.315 174.900 -0.057 0.000 1.053 75 G CA 0.235 45.296 45.100 -0.066 0.000 0.852 75 G HN 0.552 nan 8.290 nan 0.000 0.545 76 N N 0.635 119.297 118.700 -0.064 0.000 2.061 76 N HA -0.136 4.605 4.740 0.001 0.000 0.193 76 N C 2.475 177.965 175.510 -0.033 0.000 1.030 76 N CA 1.778 54.799 53.050 -0.049 0.000 0.856 76 N CB -0.142 38.313 38.487 -0.053 0.000 1.023 76 N HN 0.492 nan 8.380 nan 0.000 0.424 77 L N 0.642 121.846 121.223 -0.030 0.000 2.109 77 L HA 0.022 4.362 4.340 0.001 0.000 0.207 77 L C 2.473 179.334 176.870 -0.016 0.000 1.086 77 L CA 1.323 56.151 54.840 -0.021 0.000 0.760 77 L CB -1.155 40.892 42.059 -0.019 0.000 0.910 77 L HN 0.168 nan 8.230 nan 0.000 0.437 78 G N -0.964 107.824 108.800 -0.020 0.000 2.418 78 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 78 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 78 G C 1.725 176.621 174.900 -0.008 0.000 1.158 78 G CA 0.779 45.870 45.100 -0.014 0.000 0.771 78 G HN 0.468 nan 8.290 nan 0.000 0.545 79 A N 0.298 123.109 122.820 -0.014 0.000 1.933 79 A HA -0.059 4.262 4.320 0.001 0.000 0.218 79 A C 2.322 179.904 177.584 -0.003 0.000 1.175 79 A CA 1.874 53.907 52.037 -0.008 0.000 0.628 79 A CB -0.383 18.607 19.000 -0.018 0.000 0.814 79 A HN 0.457 nan 8.150 nan 0.000 0.444 80 Q N -0.386 119.409 119.800 -0.008 0.000 2.084 80 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 80 Q C 1.789 177.792 176.000 0.004 0.000 0.978 80 Q CA 1.369 57.168 55.803 -0.007 0.000 0.844 80 Q CB -0.210 28.523 28.738 -0.009 0.000 0.898 80 Q HN 0.623 nan 8.270 nan 0.000 0.426 81 N N 0.575 119.280 118.700 0.008 0.000 2.166 81 N HA -0.108 4.633 4.740 0.001 0.000 0.186 81 N C 1.833 177.367 175.510 0.040 0.000 1.019 81 N CA 0.952 54.013 53.050 0.018 0.000 0.856 81 N CB -0.103 38.390 38.487 0.011 0.000 0.993 81 N HN 0.235 nan 8.380 nan 0.000 0.426 82 L N 0.463 121.713 121.223 0.045 0.000 2.093 82 L HA -0.063 4.277 4.340 0.001 0.000 0.208 82 L C 2.179 179.154 176.870 0.174 0.000 1.085 82 L CA 0.749 55.643 54.840 0.089 0.000 0.755 82 L CB -0.322 41.779 42.059 0.071 0.000 0.904 82 L HN 0.046 nan 8.230 nan 0.000 0.435 83 S N -0.376 115.363 115.700 0.065 0.000 2.423 83 S HA -0.147 4.323 4.470 0.001 0.000 0.231 83 S C 1.576 176.155 174.600 -0.034 0.000 1.014 83 S CA 1.097 59.250 58.200 -0.079 0.000 0.965 83 S CB -0.151 62.985 63.200 -0.107 0.000 0.785 83 S HN 0.487 nan 8.310 nan 0.000 0.495 84 E N 0.795 121.028 120.200 0.055 0.000 2.479 84 E HA 0.138 4.488 4.350 0.001 0.000 0.193 84 E C 0.257 176.925 176.600 0.113 0.000 1.049 84 E CA -0.172 56.270 56.400 0.069 0.000 0.870 84 E CB 0.344 30.065 29.700 0.034 0.000 0.944 84 E HN 0.156 nan 8.360 nan 0.000 0.492 85 S N 0.340 116.133 115.700 0.155 0.000 2.465 85 S HA 0.355 4.825 4.470 0.001 0.000 0.279 85 S C 0.985 175.621 174.600 0.059 0.000 1.201 85 S CA -0.193 58.063 58.200 0.092 0.000 1.053 85 S CB 1.236 64.471 63.200 0.057 0.000 0.953 85 S HN 0.245 nan 8.310 nan 0.000 0.488 86 A N 5.268 128.103 122.820 0.025 0.000 1.969 86 A HA 0.172 4.492 4.320 0.001 0.000 0.218 86 A C 2.296 179.837 177.584 -0.072 0.000 1.169 86 A CA 1.533 53.560 52.037 -0.016 0.000 0.635 86 A CB -1.103 17.897 19.000 -0.000 0.000 0.810 86 A HN 1.138 nan 8.150 nan 0.000 0.445 87 A N -0.456 122.332 122.820 -0.052 0.000 1.902 87 A HA 0.003 4.324 4.320 0.001 0.000 0.217 87 A C 2.195 179.719 177.584 -0.100 0.000 1.181 87 A CA 1.748 53.750 52.037 -0.058 0.000 0.623 87 A CB -0.866 18.115 19.000 -0.031 0.000 0.818 87 A HN 0.368 nan 8.150 nan 0.000 0.443 88 V N 0.338 120.177 119.914 -0.125 0.000 2.343 88 V HA -0.263 3.858 4.120 0.001 0.000 0.247 88 V C 2.519 178.391 176.094 -0.368 0.000 1.051 88 V CA 2.320 64.517 62.300 -0.172 0.000 1.036 88 V CB -0.667 31.108 31.823 -0.080 0.000 0.654 88 V HN 0.693 nan 8.190 nan 0.000 0.451 89 K N 0.275 120.288 120.400 -0.645 0.000 2.032 89 K HA -0.255 4.066 4.320 0.001 0.000 0.209 89 K C 2.112 178.544 176.600 -0.280 0.000 1.048 89 K CA 2.116 57.968 56.287 -0.726 0.000 0.927 89 K CB -0.147 32.053 32.500 -0.501 0.000 0.712 89 K HN 0.603 nan 8.250 nan 0.000 0.441 90 E N 0.448 120.541 120.200 -0.179 0.000 2.077 90 E HA -0.182 4.168 4.350 0.001 0.000 0.193 90 E C 2.145 178.701 176.600 -0.072 0.000 0.989 90 E CA 1.414 57.757 56.400 -0.095 0.000 0.800 90 E CB -0.139 29.523 29.700 -0.064 0.000 0.746 90 E HN 0.370 nan 8.360 nan 0.000 0.452 91 I N 1.083 121.608 120.570 -0.076 0.000 2.226 91 I HA -0.285 3.886 4.170 0.001 0.000 0.245 91 I C 2.361 178.459 176.117 -0.033 0.000 1.100 91 I CA 1.080 62.357 61.300 -0.038 0.000 1.374 91 I CB -0.210 37.767 38.000 -0.039 0.000 1.057 91 I HN 0.113 nan 8.210 nan 0.000 0.413 92 L N 0.269 121.455 121.223 -0.061 0.000 2.093 92 L HA -0.184 4.156 4.340 0.001 0.000 0.208 92 L C 2.551 179.408 176.870 -0.022 0.000 1.085 92 L CA 1.352 56.175 54.840 -0.029 0.000 0.755 92 L CB -0.549 41.498 42.059 -0.021 0.000 0.904 92 L HN 0.173 nan 8.230 nan 0.000 0.435 93 K N 0.143 120.517 120.400 -0.044 0.000 2.057 93 K HA -0.171 4.149 4.320 0.001 0.000 0.206 93 K C 1.983 178.571 176.600 -0.021 0.000 1.050 93 K CA 1.345 57.610 56.287 -0.036 0.000 0.935 93 K CB -0.069 32.401 32.500 -0.049 0.000 0.715 93 K HN 0.378 nan 8.250 nan 0.000 0.439 94 E N 0.673 120.862 120.200 -0.018 0.000 2.077 94 E HA -0.245 4.105 4.350 0.001 0.000 0.193 94 E C 2.159 178.763 176.600 0.007 0.000 0.989 94 E CA 1.072 57.469 56.400 -0.005 0.000 0.800 94 E CB 0.022 29.723 29.700 0.001 0.000 0.746 94 E HN 0.182 nan 8.360 nan 0.000 0.452 95 Q N 1.307 121.115 119.800 0.014 0.000 2.084 95 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 95 Q C 1.884 177.896 176.000 0.020 0.000 0.978 95 Q CA 1.776 57.594 55.803 0.026 0.000 0.844 95 Q CB -0.024 28.735 28.738 0.034 0.000 0.898 95 Q HN 0.282 nan 8.270 nan 0.000 0.426 96 E N -0.456 119.753 120.200 0.014 0.000 2.077 96 E HA -0.205 4.145 4.350 0.001 0.000 0.193 96 E C 1.536 178.140 176.600 0.008 0.000 0.989 96 E CA 1.331 57.739 56.400 0.014 0.000 0.800 96 E CB -0.155 29.549 29.700 0.008 0.000 0.746 96 E HN 0.571 nan 8.360 nan 0.000 0.452 97 N N -0.168 118.533 118.700 0.001 0.000 2.166 97 N HA -0.107 4.634 4.740 0.001 0.000 0.186 97 N C 1.615 177.127 175.510 0.002 0.000 1.019 97 N CA 0.632 53.681 53.050 -0.002 0.000 0.856 97 N CB 0.001 38.484 38.487 -0.007 0.000 0.993 97 N HN 0.055 nan 8.380 nan 0.000 0.426 98 R N 1.077 121.580 120.500 0.006 0.000 2.313 98 R HA 0.120 4.461 4.340 0.001 0.000 0.199 98 R C -0.199 176.106 176.300 0.009 0.000 0.958 98 R CA 0.237 56.341 56.100 0.006 0.000 1.047 98 R CB 0.210 30.514 30.300 0.007 0.000 0.955 98 R HN 0.132 nan 8.270 nan 0.000 0.481 99 K N -0.403 120.004 120.400 0.012 0.000 3.125 99 K HA -0.139 4.182 4.320 0.001 0.000 0.268 99 K C -0.040 176.571 176.600 0.017 0.000 1.078 99 K CA 0.460 56.755 56.287 0.015 0.000 0.775 99 K CB -1.634 30.873 32.500 0.012 0.000 1.253 99 K HN 0.422 nan 8.250 nan 0.000 0.486 100 G N 0.497 109.310 108.800 0.022 0.000 2.410 100 G HA2 0.557 4.517 3.960 0.001 0.000 0.330 100 G HA3 0.557 4.517 3.960 0.001 0.000 0.330 100 G C -0.499 174.418 174.900 0.028 0.000 1.142 100 G CA -0.901 44.214 45.100 0.026 0.000 0.902 100 G HN 0.130 nan 8.290 nan 0.000 0.491 101 L N 0.914 122.152 121.223 0.025 0.000 2.453 101 L HA 0.465 4.805 4.340 0.001 0.000 0.272 101 L C -0.201 176.685 176.870 0.027 0.000 1.182 101 L CA 0.200 55.053 54.840 0.021 0.000 0.858 101 L CB 0.327 42.388 42.059 0.004 0.000 1.120 101 L HN 0.336 nan 8.230 nan 0.000 0.474 102 I N 5.093 125.685 120.570 0.037 0.000 2.466 102 I HA 0.585 4.755 4.170 0.001 0.000 0.289 102 I C -0.502 175.657 176.117 0.069 0.000 1.026 102 I CA -0.574 60.756 61.300 0.049 0.000 1.078 102 I CB 1.736 39.771 38.000 0.059 0.000 1.249 102 I HN 0.761 nan 8.210 nan 0.000 0.429 103 A N 5.264 128.137 122.820 0.089 0.000 2.343 103 A HA 0.950 5.271 4.320 0.001 0.000 0.316 103 A C -0.823 176.953 177.584 0.321 0.000 1.104 103 A CA -0.467 51.686 52.037 0.194 0.000 0.768 103 A CB 1.492 20.508 19.000 0.026 0.000 1.213 103 A HN 0.791 nan 8.150 nan 0.000 0.456 104 A N 2.199 125.205 122.820 0.310 0.000 2.449 104 A HA 0.790 5.111 4.320 0.001 0.000 0.302 104 A C -0.999 176.474 177.584 -0.186 0.000 1.048 104 A CA -0.355 51.740 52.037 0.096 0.000 0.708 104 A CB 1.009 20.030 19.000 0.035 0.000 1.274 104 A HN 1.393 nan 8.150 nan 0.000 0.410 105 I N 1.480 121.818 120.570 -0.386 0.000 2.689 105 I HA 0.549 4.719 4.170 0.001 0.000 0.299 105 I C 0.773 176.728 176.117 -0.270 0.000 1.059 105 I CA -0.050 60.908 61.300 -0.569 0.000 1.055 105 I CB 1.606 38.946 38.000 -1.100 0.000 1.243 105 I HN 1.309 nan 8.210 nan 0.000 0.425 106 C N 3.911 123.100 119.300 -0.186 0.000 4.909 106 C HA -0.338 4.122 4.460 0.001 0.000 0.274 106 C C 2.135 177.114 174.990 -0.018 0.000 2.031 106 C CA 1.200 60.187 59.018 -0.051 0.000 1.853 106 C CB -1.701 25.997 27.740 -0.071 0.000 3.229 106 C HN 1.045 nan 8.230 nan 0.000 0.654 107 A N 0.623 123.418 122.820 -0.040 0.000 2.195 107 A HA 0.421 4.741 4.320 0.001 0.000 0.210 107 A C 2.109 179.673 177.584 -0.033 0.000 1.165 107 A CA 1.982 54.004 52.037 -0.027 0.000 0.806 107 A CB -0.932 18.043 19.000 -0.042 0.000 0.847 107 A HN 1.972 nan 8.150 nan 0.000 0.482 108 G N 1.291 110.060 108.800 -0.052 0.000 2.503 108 G HA2 -0.217 3.744 3.960 0.001 0.000 0.221 108 G HA3 -0.217 3.744 3.960 0.001 0.000 0.221 108 G C -0.330 174.555 174.900 -0.024 0.000 1.131 108 G CA 1.370 46.447 45.100 -0.038 0.000 0.756 108 G HN 0.495 nan 8.290 nan 0.000 0.572 109 P HA -0.068 nan 4.420 nan 0.000 0.222 109 P C 2.177 179.451 177.300 -0.044 0.000 1.147 109 P CA 1.856 64.920 63.100 -0.060 0.000 0.790 109 P CB -0.276 31.361 31.700 -0.106 0.000 0.780 110 T N -3.502 111.041 114.554 -0.018 0.000 3.007 110 T HA -0.034 4.317 4.350 0.001 0.000 0.270 110 T C 1.792 176.500 174.700 0.013 0.000 1.107 110 T CA 1.021 63.126 62.100 0.008 0.000 1.118 110 T CB -0.904 67.969 68.868 0.008 0.000 0.889 110 T HN 0.001 nan 8.240 nan 0.000 0.506 111 A N 1.361 124.187 122.820 0.011 0.000 2.014 111 A HA 0.291 4.612 4.320 0.001 0.000 0.218 111 A C 2.344 179.965 177.584 0.060 0.000 1.163 111 A CA 0.713 52.754 52.037 0.007 0.000 0.652 111 A CB -0.663 18.378 19.000 0.069 0.000 0.808 111 A HN 0.560 nan 8.150 nan 0.000 0.449 112 L N -1.020 120.265 121.223 0.103 0.000 2.093 112 L HA -0.134 4.206 4.340 0.001 0.000 0.208 112 L C 2.525 179.567 176.870 0.287 0.000 1.085 112 L CA 1.051 56.001 54.840 0.182 0.000 0.755 112 L CB -0.582 41.567 42.059 0.149 0.000 0.904 112 L HN 0.473 nan 8.230 nan 0.000 0.435 113 L N 0.561 121.967 121.223 0.305 0.000 2.017 113 L HA -0.109 4.231 4.340 0.001 0.000 0.208 113 L C 2.664 179.667 176.870 0.222 0.000 1.073 113 L CA 1.982 57.096 54.840 0.456 0.000 0.745 113 L CB -0.740 41.541 42.059 0.369 0.000 0.894 113 L HN 0.121 nan 8.230 nan 0.000 0.432 114 A N -1.321 121.508 122.820 0.015 0.000 1.940 114 A HA -0.227 4.093 4.320 0.001 0.000 0.219 114 A C 1.779 179.220 177.584 -0.238 0.000 1.176 114 A CA 1.849 53.780 52.037 -0.175 0.000 0.631 114 A CB -0.886 17.884 19.000 -0.382 0.000 0.814 114 A HN 0.719 nan 8.150 nan 0.000 0.446 115 H N -0.472 118.626 119.070 0.047 0.000 2.505 115 H HA 0.220 4.776 4.556 0.001 0.000 0.289 115 H C -0.367 174.901 175.328 -0.100 0.000 1.052 115 H CA 0.334 56.373 56.048 -0.014 0.000 1.156 115 H CB -0.260 29.499 29.762 -0.005 0.000 1.507 115 H HN 0.662 nan 8.280 nan 0.000 0.548 116 E N 0.939 121.090 120.200 -0.081 0.000 2.228 116 E HA -0.166 4.184 4.350 0.001 0.000 0.213 116 E C -0.499 175.758 176.600 -0.572 0.000 1.282 116 E CA 0.150 56.194 56.400 -0.595 0.000 0.707 116 E CB -1.075 28.255 29.700 -0.616 0.000 1.150 116 E HN 0.318 nan 8.360 nan 0.000 0.362 117 I N 0.358 120.837 120.570 -0.152 0.000 2.377 117 I HA 0.259 4.430 4.170 0.001 0.000 0.293 117 I C 1.608 177.840 176.117 0.193 0.000 0.987 117 I CA 0.684 61.983 61.300 -0.002 0.000 1.185 117 I CB 0.933 38.994 38.000 0.103 0.000 1.341 117 I HN 0.403 nan 8.210 nan 0.000 0.455 118 G N 5.735 114.615 108.800 0.134 0.000 2.225 118 G HA2 -0.289 3.671 3.960 0.001 0.000 0.267 118 G HA3 -0.289 3.671 3.960 0.001 0.000 0.267 118 G C 0.321 175.464 174.900 0.405 0.000 1.024 118 G CA -0.234 45.026 45.100 0.265 0.000 0.784 118 G HN 0.561 nan 8.290 nan 0.000 0.507 119 F N -0.193 119.731 119.950 -0.044 0.000 2.602 119 F HA 0.285 4.813 4.527 0.001 0.000 0.367 119 F C 1.796 177.537 175.800 -0.098 0.000 1.126 119 F CA 1.052 58.878 58.000 -0.290 0.000 1.321 119 F CB 0.770 39.612 39.000 -0.264 0.000 1.094 119 F HN 0.604 nan 8.300 nan 0.000 0.594 120 G N 1.941 110.765 108.800 0.039 0.000 2.176 120 G HA2 -0.255 3.706 3.960 0.001 0.000 0.232 120 G HA3 -0.255 3.706 3.960 0.001 0.000 0.232 120 G C -0.051 174.931 174.900 0.137 0.000 0.986 120 G CA -0.059 45.089 45.100 0.081 0.000 0.643 120 G HN 0.603 nan 8.290 nan 0.000 0.522 121 S N 0.045 115.890 115.700 0.241 0.000 2.632 121 S HA 0.544 5.014 4.470 0.001 0.000 0.271 121 S C 0.275 175.005 174.600 0.217 0.000 1.260 121 S CA -0.309 58.028 58.200 0.228 0.000 1.010 121 S CB 1.807 65.164 63.200 0.262 0.000 0.965 121 S HN 0.520 nan 8.310 nan 0.000 0.534 122 K N 1.785 122.256 120.400 0.119 0.000 2.258 122 K HA 0.500 4.820 4.320 0.001 0.000 0.284 122 K C -0.640 175.968 176.600 0.014 0.000 1.051 122 K CA -0.442 55.883 56.287 0.064 0.000 0.923 122 K CB 0.335 32.851 32.500 0.028 0.000 1.046 122 K HN 0.492 nan 8.250 nan 0.000 0.474 123 V N -0.424 119.455 119.914 -0.058 0.000 3.159 123 V HA 0.683 4.803 4.120 0.001 0.000 0.308 123 V C -0.803 175.068 176.094 -0.371 0.000 1.190 123 V CA -0.754 61.449 62.300 -0.162 0.000 1.037 123 V CB 1.726 33.422 31.823 -0.212 0.000 1.060 123 V HN 0.785 nan 8.190 nan 0.000 0.437 124 T N 0.907 115.247 114.554 -0.357 0.000 2.901 124 T HA 0.925 5.275 4.350 0.001 0.000 0.293 124 T C -0.384 174.175 174.700 -0.235 0.000 1.084 124 T CA 0.509 62.293 62.100 -0.527 0.000 1.008 124 T CB 1.843 70.492 68.868 -0.365 0.000 1.170 124 T HN 1.889 nan 8.240 nan 0.000 0.509 125 T N -0.451 114.051 114.554 -0.087 0.000 2.665 125 T HA 0.460 4.810 4.350 0.001 0.000 0.303 125 T C -0.782 173.975 174.700 0.094 0.000 1.334 125 T CA -0.734 61.395 62.100 0.049 0.000 1.011 125 T CB 0.573 69.532 68.868 0.152 0.000 1.573 125 T HN 0.802 nan 8.240 nan 0.000 0.492 126 H N 1.195 120.278 119.070 0.021 0.000 2.790 126 H HA 0.326 4.883 4.556 0.001 0.000 0.358 126 H C -1.801 173.564 175.328 0.063 0.000 1.103 126 H CA -0.819 55.240 56.048 0.019 0.000 1.426 126 H CB 1.091 30.846 29.762 -0.012 0.000 1.424 126 H HN 0.286 nan 8.280 nan 0.000 0.599 127 P HA -0.200 nan 4.420 nan 0.000 0.216 127 P C 1.118 178.450 177.300 0.054 0.000 1.150 127 P CA 1.460 64.508 63.100 -0.087 0.000 0.843 127 P CB 0.158 31.747 31.700 -0.184 0.000 0.787 128 L N -2.197 119.198 121.223 0.286 0.000 2.552 128 L HA 0.028 4.368 4.340 0.001 0.000 0.227 128 L C 1.940 178.871 176.870 0.102 0.000 1.146 128 L CA 0.705 55.659 54.840 0.189 0.000 0.858 128 L CB -0.585 41.595 42.059 0.201 0.000 0.969 128 L HN -0.037 nan 8.230 nan 0.000 0.451 129 A N -0.673 122.220 122.820 0.121 0.000 2.390 129 A HA 0.010 4.330 4.320 0.001 0.000 0.232 129 A C 2.175 179.778 177.584 0.032 0.000 1.233 129 A CA -0.075 52.000 52.037 0.064 0.000 0.907 129 A CB -0.002 19.045 19.000 0.078 0.000 0.967 129 A HN 0.217 nan 8.150 nan 0.000 0.512 130 K N 0.675 121.062 120.400 -0.022 0.000 2.009 130 K HA -0.231 4.090 4.320 0.001 0.000 0.210 130 K C 1.039 177.541 176.600 -0.164 0.000 1.049 130 K CA 2.042 58.210 56.287 -0.198 0.000 0.929 130 K CB -0.192 31.988 32.500 -0.533 0.000 0.714 130 K HN 0.300 nan 8.250 nan 0.000 0.440 131 D N 0.572 120.900 120.400 -0.120 0.000 2.123 131 D HA -0.183 4.457 4.640 0.001 0.000 0.196 131 D C 1.811 178.090 176.300 -0.035 0.000 0.992 131 D CA 1.245 55.196 54.000 -0.082 0.000 0.833 131 D CB -0.085 40.679 40.800 -0.061 0.000 0.954 131 D HN 0.308 nan 8.370 nan 0.000 0.455 132 K N -0.228 120.164 120.400 -0.013 0.000 2.026 132 K HA -0.135 4.186 4.320 0.001 0.000 0.208 132 K C 2.036 178.661 176.600 0.041 0.000 1.048 132 K CA 0.943 57.237 56.287 0.013 0.000 0.929 132 K CB -0.100 32.407 32.500 0.013 0.000 0.713 132 K HN -0.054 nan 8.250 nan 0.000 0.439 133 M N 0.216 119.843 119.600 0.045 0.000 2.159 133 M HA -0.057 4.424 4.480 0.001 0.000 0.263 133 M C 1.335 177.725 176.300 0.150 0.000 1.063 133 M CA 1.457 56.809 55.300 0.086 0.000 1.110 133 M CB 0.125 32.767 32.600 0.071 0.000 1.374 133 M HN 0.136 nan 8.290 nan 0.000 0.411 134 M N -0.457 119.188 119.600 0.075 0.000 2.561 134 M HA 0.133 4.614 4.480 0.001 0.000 0.238 134 M C 0.180 176.484 176.300 0.007 0.000 1.131 134 M CA 0.059 55.394 55.300 0.058 0.000 1.046 134 M CB -1.880 30.707 32.600 -0.021 0.000 1.532 134 M HN 0.331 nan 8.290 nan 0.000 0.497 135 N N 1.045 119.762 118.700 0.027 0.000 2.429 135 N HA 0.190 4.931 4.740 0.001 0.000 0.271 135 N C 1.116 176.616 175.510 -0.017 0.000 1.272 135 N CA 0.920 53.974 53.050 0.006 0.000 0.921 135 N CB 0.253 38.761 38.487 0.035 0.000 1.128 135 N HN 0.492 nan 8.380 nan 0.000 0.481 136 G N 2.300 111.027 108.800 -0.123 0.000 2.213 136 G HA2 -0.225 3.735 3.960 0.001 0.000 0.226 136 G HA3 -0.225 3.735 3.960 0.001 0.000 0.226 136 G C 0.694 175.239 174.900 -0.591 0.000 0.992 136 G CA -0.094 44.812 45.100 -0.324 0.000 0.632 136 G HN 1.343 nan 8.290 nan 0.000 0.511 137 G N -0.231 108.351 108.800 -0.363 0.000 2.273 137 G HA2 -0.294 3.666 3.960 0.001 0.000 0.280 137 G HA3 -0.294 3.666 3.960 0.001 0.000 0.280 137 G C 0.608 175.255 174.900 -0.422 0.000 1.047 137 G CA 1.207 46.128 45.100 -0.299 0.000 0.869 137 G HN 1.007 nan 8.290 nan 0.000 0.502 138 H N -1.796 117.031 119.070 -0.404 0.000 2.551 138 H HA 0.217 4.773 4.556 0.001 0.000 0.266 138 H C 0.562 175.403 175.328 -0.811 0.000 0.977 138 H CA 1.070 56.614 56.048 -0.840 0.000 1.163 138 H CB 0.329 28.992 29.762 -1.832 0.000 1.381 138 H HN 0.636 nan 8.280 nan 0.000 0.581 139 Y N -0.755 119.494 120.300 -0.085 0.000 2.638 139 Y HA 0.319 4.870 4.550 0.001 0.000 0.339 139 Y C 0.265 176.180 175.900 0.025 0.000 1.084 139 Y CA -1.004 57.100 58.100 0.006 0.000 1.068 139 Y CB 1.414 39.905 38.460 0.051 0.000 1.294 139 Y HN -0.316 nan 8.280 nan 0.000 0.480 140 T N 1.122 115.810 114.554 0.223 0.000 2.779 140 T HA 0.278 4.628 4.350 0.001 0.000 0.280 140 T C -1.318 173.481 174.700 0.164 0.000 0.987 140 T CA -0.522 61.669 62.100 0.151 0.000 0.966 140 T CB 0.199 69.123 68.868 0.094 0.000 0.933 140 T HN 0.418 nan 8.240 nan 0.000 0.442 141 Y N 2.257 122.581 120.300 0.040 0.000 2.304 141 Y HA 0.477 5.027 4.550 0.001 0.000 0.327 141 Y C 0.633 176.539 175.900 0.010 0.000 1.209 141 Y CA 0.331 58.442 58.100 0.019 0.000 1.299 141 Y CB 0.922 39.386 38.460 0.006 0.000 1.249 141 Y HN 0.609 nan 8.280 nan 0.000 0.519 142 S N 2.921 118.324 115.700 -0.495 0.000 2.570 142 S HA 0.354 4.825 4.470 0.001 0.000 0.286 142 S C -0.429 173.960 174.600 -0.352 0.000 1.099 142 S CA -0.700 57.336 58.200 -0.275 0.000 0.913 142 S CB 1.449 64.528 63.200 -0.202 0.000 1.085 142 S HN 0.825 nan 8.310 nan 0.000 0.480 143 E N 1.577 121.712 120.200 -0.109 0.000 2.476 143 E HA 0.155 4.505 4.350 0.001 0.000 0.196 143 E C -0.264 176.300 176.600 -0.061 0.000 1.029 143 E CA -0.182 56.189 56.400 -0.049 0.000 0.896 143 E CB 0.152 29.870 29.700 0.031 0.000 1.012 143 E HN 0.627 nan 8.360 nan 0.000 0.475 144 N N 1.144 119.797 118.700 -0.078 0.000 2.441 144 N HA 0.033 4.773 4.740 0.001 0.000 0.251 144 N C 0.885 176.365 175.510 -0.050 0.000 1.242 144 N CA -0.108 52.912 53.050 -0.049 0.000 0.898 144 N CB 0.752 39.214 38.487 -0.042 0.000 1.100 144 N HN 0.030 nan 8.380 nan 0.000 0.443 145 R N 0.626 121.113 120.500 -0.021 0.000 2.120 145 R HA -0.031 4.309 4.340 0.001 0.000 0.234 145 R C -0.116 176.186 176.300 0.004 0.000 1.123 145 R CA 0.810 56.904 56.100 -0.009 0.000 0.975 145 R CB 0.099 30.407 30.300 0.013 0.000 0.866 145 R HN 0.303 nan 8.270 nan 0.000 0.446 146 V N 0.626 120.551 119.914 0.017 0.000 2.686 146 V HA 0.228 4.348 4.120 0.001 0.000 0.306 146 V C -1.157 174.948 176.094 0.018 0.000 1.065 146 V CA -0.912 61.418 62.300 0.049 0.000 0.894 146 V CB 2.150 34.028 31.823 0.091 0.000 1.004 146 V HN -0.009 nan 8.190 nan 0.000 0.424 147 E N 3.447 123.655 120.200 0.014 0.000 2.234 147 E HA 0.577 4.927 4.350 0.001 0.000 0.266 147 E C -1.026 175.586 176.600 0.019 0.000 0.877 147 E CA -0.616 55.779 56.400 -0.008 0.000 0.758 147 E CB 1.848 31.511 29.700 -0.062 0.000 1.170 147 E HN 0.594 nan 8.360 nan 0.000 0.415 148 K N 3.539 123.950 120.400 0.018 0.000 2.545 148 K HA 0.325 4.645 4.320 0.001 0.000 0.252 148 K C -1.576 175.039 176.600 0.025 0.000 0.948 148 K CA -0.638 55.665 56.287 0.027 0.000 0.827 148 K CB 1.015 33.529 32.500 0.023 0.000 1.128 148 K HN 0.400 nan 8.250 nan 0.000 0.429 149 D N 3.846 124.267 120.400 0.035 0.000 2.438 149 D HA 0.335 4.976 4.640 0.001 0.000 0.257 149 D C 0.633 176.961 176.300 0.046 0.000 1.148 149 D CA 0.845 54.870 54.000 0.041 0.000 0.902 149 D CB 0.911 41.743 40.800 0.054 0.000 1.062 149 D HN 0.853 nan 8.370 nan 0.000 0.518 150 G N 2.968 111.789 108.800 0.036 0.000 2.565 150 G HA2 -0.314 3.647 3.960 0.001 0.000 0.295 150 G HA3 -0.314 3.647 3.960 0.001 0.000 0.295 150 G C 0.813 175.733 174.900 0.033 0.000 1.165 150 G CA 0.336 45.457 45.100 0.034 0.000 0.977 150 G HN 0.510 nan 8.290 nan 0.000 0.546 151 L N 1.079 122.326 121.223 0.039 0.000 2.627 151 L HA 0.369 4.709 4.340 0.001 0.000 0.232 151 L C 0.268 177.167 176.870 0.049 0.000 1.150 151 L CA -0.091 54.771 54.840 0.038 0.000 0.917 151 L CB -0.022 42.058 42.059 0.036 0.000 1.104 151 L HN 0.232 nan 8.230 nan 0.000 0.445 152 I N 1.466 122.071 120.570 0.060 0.000 2.382 152 I HA 0.280 4.450 4.170 0.001 0.000 0.285 152 I C -0.537 175.618 176.117 0.064 0.000 1.007 152 I CA -0.236 61.107 61.300 0.072 0.000 1.142 152 I CB 1.910 39.968 38.000 0.097 0.000 1.289 152 I HN -0.012 nan 8.210 nan 0.000 0.453 153 L N 7.869 129.139 121.223 0.077 0.000 2.325 153 L HA 0.608 4.949 4.340 0.001 0.000 0.281 153 L C -0.044 176.935 176.870 0.183 0.000 1.004 153 L CA -0.050 54.851 54.840 0.101 0.000 0.823 153 L CB 1.562 43.661 42.059 0.066 0.000 1.236 153 L HN 0.749 nan 8.230 nan 0.000 0.415 154 T N 0.431 115.066 114.554 0.134 0.000 2.916 154 T HA 0.729 5.079 4.350 0.001 0.000 0.292 154 T C -0.549 174.178 174.700 0.044 0.000 1.064 154 T CA -0.715 61.431 62.100 0.076 0.000 1.011 154 T CB 2.020 70.861 68.868 -0.044 0.000 1.152 154 T HN 0.490 nan 8.240 nan 0.000 0.510 155 S N -1.443 114.181 115.700 -0.126 0.000 2.671 155 S HA 0.489 4.959 4.470 0.001 0.000 0.277 155 S C 0.483 174.978 174.600 -0.175 0.000 1.165 155 S CA -0.914 57.198 58.200 -0.147 0.000 0.822 155 S CB 1.731 64.802 63.200 -0.215 0.000 1.150 155 S HN 0.775 nan 8.310 nan 0.000 0.479 156 R N 0.399 120.830 120.500 -0.115 0.000 2.128 156 R HA 0.354 4.695 4.340 0.001 0.000 0.211 156 R C 1.027 177.324 176.300 -0.006 0.000 1.067 156 R CA 0.606 56.663 56.100 -0.071 0.000 1.010 156 R CB 0.014 30.269 30.300 -0.075 0.000 0.922 156 R HN 0.639 nan 8.270 nan 0.000 0.457 157 G N -0.465 108.323 108.800 -0.020 0.000 2.428 157 G HA2 0.161 4.122 3.960 0.001 0.000 0.304 157 G HA3 0.161 4.122 3.960 0.001 0.000 0.304 157 G C -2.550 172.348 174.900 -0.003 0.000 1.303 157 G CA -0.859 44.271 45.100 0.050 0.000 0.825 157 G HN -0.317 nan 8.290 nan 0.000 0.484 158 P HA -0.039 nan 4.420 nan 0.000 0.216 158 P C 1.951 179.270 177.300 0.032 0.000 1.153 158 P CA 2.130 65.230 63.100 0.000 0.000 0.858 158 P CB 0.072 31.779 31.700 0.011 0.000 0.789 159 G N -1.467 107.368 108.800 0.058 0.000 2.625 159 G HA2 -0.143 3.818 3.960 0.001 0.000 0.214 159 G HA3 -0.143 3.818 3.960 0.001 0.000 0.214 159 G C 1.039 175.999 174.900 0.101 0.000 1.132 159 G CA 1.298 46.450 45.100 0.088 0.000 0.782 159 G HN 0.401 nan 8.290 nan 0.000 0.538 160 T N -3.659 110.936 114.554 0.068 0.000 3.085 160 T HA 0.258 4.608 4.350 0.001 0.000 0.264 160 T C 2.055 176.821 174.700 0.109 0.000 1.019 160 T CA 0.635 62.785 62.100 0.083 0.000 0.910 160 T CB 0.444 69.333 68.868 0.035 0.000 1.059 160 T HN -0.006 nan 8.240 nan 0.000 0.542 161 S N 1.291 117.029 115.700 0.063 0.000 2.370 161 S HA 0.022 4.493 4.470 0.001 0.000 0.226 161 S C 1.236 175.862 174.600 0.044 0.000 1.033 161 S CA 1.181 59.397 58.200 0.027 0.000 1.011 161 S CB -0.528 62.596 63.200 -0.127 0.000 0.852 161 S HN 0.569 nan 8.310 nan 0.000 0.457 162 F N 1.650 121.662 119.950 0.102 0.000 2.146 162 F HA -0.064 4.464 4.527 0.001 0.000 0.298 162 F C 2.487 178.335 175.800 0.080 0.000 1.096 162 F CA 1.093 59.139 58.000 0.077 0.000 1.275 162 F CB -0.390 38.638 39.000 0.047 0.000 1.008 162 F HN 0.196 nan 8.300 nan 0.000 0.480 163 E N -0.383 119.981 120.200 0.274 0.000 2.077 163 E HA -0.239 4.111 4.350 0.001 0.000 0.193 163 E C 1.961 178.668 176.600 0.179 0.000 0.989 163 E CA 1.419 57.929 56.400 0.183 0.000 0.800 163 E CB -0.388 29.400 29.700 0.147 0.000 0.746 163 E HN 0.386 nan 8.360 nan 0.000 0.452 164 F N 1.486 121.455 119.950 0.032 0.000 2.075 164 F HA -0.183 4.344 4.527 0.000 0.000 0.297 164 F C 2.169 177.970 175.800 0.001 0.000 1.113 164 F CA 1.561 59.564 58.000 0.004 0.000 1.218 164 F CB -0.549 38.442 39.000 -0.015 0.000 0.984 164 F HN -0.038 nan 8.300 nan 0.000 0.472 165 A N 0.685 123.484 122.820 -0.035 0.000 1.902 165 A HA -0.139 4.181 4.320 0.001 0.000 0.217 165 A C 2.310 179.830 177.584 -0.106 0.000 1.181 165 A CA 1.863 53.805 52.037 -0.159 0.000 0.623 165 A CB -1.274 17.696 19.000 -0.050 0.000 0.818 165 A HN 0.513 nan 8.150 nan 0.000 0.443 166 L N -0.948 120.272 121.223 -0.004 0.000 2.201 166 L HA -0.131 4.209 4.340 0.001 0.000 0.212 166 L C 2.961 179.815 176.870 -0.028 0.000 1.105 166 L CA 0.741 55.586 54.840 0.008 0.000 0.775 166 L CB -0.402 41.692 42.059 0.058 0.000 0.913 166 L HN 0.450 nan 8.230 nan 0.000 0.440 167 A N 0.238 123.028 122.820 -0.050 0.000 1.929 167 A HA -0.106 4.214 4.320 0.001 0.000 0.216 167 A C 2.190 179.710 177.584 -0.107 0.000 1.176 167 A CA 1.114 53.117 52.037 -0.057 0.000 0.628 167 A CB -0.438 18.543 19.000 -0.033 0.000 0.816 167 A HN 0.326 nan 8.150 nan 0.000 0.444 168 I N -0.520 119.931 120.570 -0.199 0.000 2.252 168 I HA -0.189 3.982 4.170 0.001 0.000 0.245 168 I C 2.307 178.356 176.117 -0.112 0.000 1.102 168 I CA 0.949 62.127 61.300 -0.202 0.000 1.385 168 I CB -0.280 37.529 38.000 -0.317 0.000 1.064 168 I HN 0.135 nan 8.210 nan 0.000 0.414 169 V N 0.834 120.694 119.914 -0.090 0.000 2.343 169 V HA -0.308 3.813 4.120 0.001 0.000 0.247 169 V C 2.496 178.570 176.094 -0.033 0.000 1.051 169 V CA 2.204 64.475 62.300 -0.049 0.000 1.036 169 V CB -0.641 31.165 31.823 -0.028 0.000 0.654 169 V HN 0.505 nan 8.190 nan 0.000 0.451 170 E N 0.266 120.447 120.200 -0.031 0.000 2.110 170 E HA -0.212 4.139 4.350 0.001 0.000 0.193 170 E C 2.202 178.789 176.600 -0.021 0.000 0.988 170 E CA 1.312 57.700 56.400 -0.019 0.000 0.804 170 E CB -0.220 29.471 29.700 -0.014 0.000 0.745 170 E HN 0.566 nan 8.360 nan 0.000 0.458 171 A N 0.745 123.547 122.820 -0.031 0.000 1.930 171 A HA -0.104 4.217 4.320 0.001 0.000 0.217 171 A C 2.108 179.680 177.584 -0.021 0.000 1.175 171 A CA 1.077 53.098 52.037 -0.026 0.000 0.627 171 A CB -0.341 18.638 19.000 -0.035 0.000 0.815 171 A HN 0.307 nan 8.150 nan 0.000 0.443 172 L N -1.881 119.327 121.223 -0.025 0.000 2.221 172 L HA 0.054 4.395 4.340 0.001 0.000 0.202 172 L C 1.601 178.464 176.870 -0.012 0.000 1.074 172 L CA 1.109 55.939 54.840 -0.017 0.000 0.795 172 L CB -0.305 41.743 42.059 -0.019 0.000 0.960 172 L HN 0.410 nan 8.230 nan 0.000 0.458 173 N N -0.714 117.979 118.700 -0.013 0.000 2.184 173 N HA 0.250 4.991 4.740 0.001 0.000 0.206 173 N C 0.285 175.791 175.510 -0.006 0.000 1.151 173 N CA 0.333 53.378 53.050 -0.008 0.000 0.878 173 N CB 1.216 39.699 38.487 -0.007 0.000 1.014 173 N HN 0.300 nan 8.380 nan 0.000 0.512 174 G N 1.420 110.216 108.800 -0.008 0.000 2.662 174 G HA2 -0.210 3.751 3.960 0.001 0.000 0.686 174 G HA3 -0.210 3.751 3.960 0.001 0.000 0.686 174 G C 0.030 174.928 174.900 -0.004 0.000 1.271 174 G CA -0.693 44.404 45.100 -0.005 0.000 0.816 174 G HN 0.056 nan 8.290 nan 0.000 0.608 175 K N 0.173 120.572 120.400 -0.002 0.000 2.097 175 K HA -0.068 4.253 4.320 0.001 0.000 0.206 175 K C 2.291 178.891 176.600 0.001 0.000 1.049 175 K CA 1.883 58.169 56.287 -0.000 0.000 0.933 175 K CB -0.011 32.489 32.500 0.001 0.000 0.717 175 K HN 0.666 nan 8.250 nan 0.000 0.442 176 E N 0.543 120.743 120.200 0.000 0.000 2.051 176 E HA -0.167 4.183 4.350 0.001 0.000 0.192 176 E C 2.081 178.682 176.600 0.002 0.000 0.991 176 E CA 1.268 57.668 56.400 0.001 0.000 0.799 176 E CB -0.063 29.637 29.700 0.000 0.000 0.748 176 E HN 0.022 nan 8.360 nan 0.000 0.449 177 V N 1.405 121.319 119.914 0.001 0.000 2.343 177 V HA -0.276 3.845 4.120 0.001 0.000 0.247 177 V C 2.319 178.416 176.094 0.004 0.000 1.051 177 V CA 1.816 64.117 62.300 0.002 0.000 1.036 177 V CB -0.703 31.120 31.823 0.000 0.000 0.654 177 V HN 0.325 nan 8.190 nan 0.000 0.451 178 A N -0.001 122.821 122.820 0.003 0.000 1.902 178 A HA -0.131 4.189 4.320 0.001 0.000 0.217 178 A C 2.419 180.010 177.584 0.011 0.000 1.181 178 A CA 2.122 54.163 52.037 0.007 0.000 0.623 178 A CB -0.760 18.242 19.000 0.004 0.000 0.818 178 A HN 0.573 nan 8.150 nan 0.000 0.443 179 A N -0.710 122.114 122.820 0.007 0.000 1.930 179 A HA -0.187 4.134 4.320 0.001 0.000 0.217 179 A C 2.110 179.697 177.584 0.005 0.000 1.175 179 A CA 1.594 53.634 52.037 0.005 0.000 0.627 179 A CB -0.532 18.470 19.000 0.003 0.000 0.815 179 A HN 0.666 nan 8.150 nan 0.000 0.443 180 Q N -0.571 119.232 119.800 0.005 0.000 2.079 180 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 180 Q C 2.063 178.068 176.000 0.009 0.000 0.974 180 Q CA 1.568 57.374 55.803 0.005 0.000 0.840 180 Q CB -0.299 28.442 28.738 0.005 0.000 0.898 180 Q HN 0.484 nan 8.270 nan 0.000 0.430 181 V N 1.219 121.141 119.914 0.013 0.000 2.453 181 V HA -0.224 3.896 4.120 0.001 0.000 0.247 181 V C 2.234 178.343 176.094 0.026 0.000 1.048 181 V CA 1.634 63.947 62.300 0.022 0.000 1.049 181 V CB -0.418 31.421 31.823 0.027 0.000 0.672 181 V HN 0.300 nan 8.190 nan 0.000 0.457 182 K N 0.516 120.929 120.400 0.021 0.000 2.057 182 K HA -0.168 4.152 4.320 0.001 0.000 0.207 182 K C 2.243 178.837 176.600 -0.009 0.000 1.049 182 K CA 1.485 57.780 56.287 0.013 0.000 0.931 182 K CB -0.358 32.148 32.500 0.011 0.000 0.714 182 K HN 0.391 nan 8.250 nan 0.000 0.440 183 A N 1.746 124.562 122.820 -0.007 0.000 1.884 183 A HA -0.140 4.180 4.320 0.001 0.000 0.219 183 A C -0.466 177.107 177.584 -0.019 0.000 1.197 183 A CA 1.683 53.712 52.037 -0.014 0.000 0.637 183 A CB -1.715 17.280 19.000 -0.008 0.000 0.827 183 A HN 0.399 nan 8.150 nan 0.000 0.450 184 P HA 0.013 nan 4.420 nan 0.000 0.234 184 P C 0.952 178.241 177.300 -0.018 0.000 1.167 184 P CA 0.517 63.611 63.100 -0.009 0.000 0.763 184 P CB -0.045 31.657 31.700 0.003 0.000 0.835 185 L N -1.728 119.475 121.223 -0.034 0.000 2.418 185 L HA 0.000 4.341 4.340 0.001 0.000 0.218 185 L C 0.407 177.200 176.870 -0.128 0.000 1.125 185 L CA 0.069 54.865 54.840 -0.072 0.000 0.835 185 L CB -0.447 41.553 42.059 -0.098 0.000 0.953 185 L HN -0.267 nan 8.230 nan 0.000 0.454 186 V N 0.298 120.152 119.914 -0.100 0.000 6.110 186 V HA -0.262 3.858 4.120 0.001 0.000 0.322 186 V C 0.205 176.210 176.094 -0.148 0.000 0.518 186 V CA 0.383 62.624 62.300 -0.099 0.000 0.655 186 V CB -2.411 29.367 31.823 -0.075 0.000 0.283 186 V HN 0.229 nan 8.190 nan 0.000 0.990 187 L N 0.365 121.489 121.223 -0.166 0.000 2.421 187 L HA 0.456 4.796 4.340 0.001 0.000 0.263 187 L C 1.098 177.903 176.870 -0.108 0.000 1.122 187 L CA -0.362 54.362 54.840 -0.193 0.000 0.804 187 L CB 0.828 42.762 42.059 -0.207 0.000 1.150 187 L HN 0.302 nan 8.230 nan 0.000 0.457 188 K N 0.000 120.346 120.400 -0.090 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 188 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543