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 3a1z_1_A DATA FIRST_RESID 7 DATA SEQUENCE KPcKLGDMQc LSSATEQFLE KTSKGIPQYD IWPIDPLVVT SLDVIAPSDA DATA SEQUENCE GIVIRFKNLN ITGLKNQQIS DFQMDTKAKT VLLKTKADLH IVGDIVIELT DATA SEQUENCE EQSKSFTGLY TADTNVIGAV RYGYNLKNDD NGVQHFEVQP ETFTcESIGE DATA SEQUENCE PKITLSSDLS SALEKDSGXX XXXXXXEPLK TLRQAAIcKI AEACYISVVH DATA SEQUENCE NIRASAKILP ASSFFE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.521 176.600 -0.132 0.000 0.988 7 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 7 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 8 P HA 0.449 nan 4.420 nan 0.000 0.274 8 P C -0.312 176.903 177.300 -0.142 0.000 1.246 8 P CA -0.651 62.356 63.100 -0.155 0.000 0.795 8 P CB 0.594 32.240 31.700 -0.091 0.000 1.006 9 c N 0.074 118.546 118.600 -0.213 0.000 2.534 9 c HA 0.563 5.133 4.570 -0.000 0.000 0.398 9 c C 0.261 174.368 174.090 0.028 0.000 1.609 9 c CA -0.301 55.947 56.329 -0.136 0.000 1.916 9 c CB 0.559 42.917 42.510 -0.252 0.000 1.954 9 c HN 0.650 nan 8.230 nan 0.000 0.508 10 K N 0.884 121.347 120.400 0.106 0.000 2.244 10 K HA 0.631 4.951 4.320 -0.000 0.000 0.260 10 K C -0.644 176.136 176.600 0.300 0.000 0.951 10 K CA -0.417 55.981 56.287 0.185 0.000 0.826 10 K CB 0.913 33.469 32.500 0.093 0.000 1.108 10 K HN 0.723 nan 8.250 nan 0.000 0.433 11 L N 3.352 124.774 121.223 0.332 0.000 2.605 11 L HA -0.054 4.286 4.340 -0.000 0.000 0.296 11 L C 1.043 177.975 176.870 0.103 0.000 1.255 11 L CA 2.215 57.130 54.840 0.125 0.000 0.879 11 L CB 0.004 42.010 42.059 -0.089 0.000 1.124 11 L HN 1.163 nan 8.230 nan 0.000 0.507 12 G N 2.594 111.446 108.800 0.085 0.000 2.527 12 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 12 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 12 G C 0.339 175.285 174.900 0.076 0.000 1.177 12 G CA 0.248 45.390 45.100 0.070 0.000 0.695 12 G HN 0.855 nan 8.290 nan 0.000 0.517 13 D N 2.470 122.916 120.400 0.076 0.000 2.540 13 D HA 0.272 4.912 4.640 -0.000 0.000 0.237 13 D C 2.160 178.460 176.300 0.001 0.000 1.181 13 D CA -0.113 53.910 54.000 0.037 0.000 1.119 13 D CB -0.283 40.531 40.800 0.024 0.000 1.119 13 D HN 0.217 nan 8.370 nan 0.000 0.498 14 M N 1.146 120.758 119.600 0.019 0.000 2.260 14 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 14 M C 1.750 178.014 176.300 -0.061 0.000 1.066 14 M CA 1.208 56.507 55.300 -0.001 0.000 1.082 14 M CB -0.803 31.857 32.600 0.100 0.000 1.388 14 M HN 0.445 nan 8.290 nan 0.000 0.419 15 Q N -0.801 118.980 119.800 -0.031 0.000 2.137 15 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 15 Q C 2.405 178.364 176.000 -0.070 0.000 0.960 15 Q CA 1.099 56.884 55.803 -0.029 0.000 0.847 15 Q CB -0.391 28.344 28.738 -0.004 0.000 0.915 15 Q HN 0.647 nan 8.270 nan 0.000 0.448 16 c N 0.562 119.111 118.600 -0.085 0.000 2.398 16 c HA -0.195 4.375 4.570 -0.000 0.000 0.276 16 c C 2.569 176.550 174.090 -0.181 0.000 1.222 16 c CA 0.799 57.063 56.329 -0.108 0.000 1.746 16 c CB -1.082 41.369 42.510 -0.098 0.000 2.039 16 c HN 0.419 nan 8.230 nan 0.000 0.470 17 L N 1.812 122.846 121.223 -0.314 0.000 1.955 17 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 17 L C 2.842 179.501 176.870 -0.352 0.000 1.072 17 L CA 2.619 57.139 54.840 -0.534 0.000 0.755 17 L CB -1.548 39.774 42.059 -1.229 0.000 0.888 17 L HN 0.328 nan 8.230 nan 0.000 0.432 18 S N -0.306 115.242 115.700 -0.253 0.000 2.400 18 S HA -0.250 4.220 4.470 -0.000 0.000 0.234 18 S C 2.000 176.609 174.600 0.016 0.000 1.049 18 S CA 1.688 59.888 58.200 0.000 0.000 1.039 18 S CB -0.642 62.595 63.200 0.062 0.000 0.856 18 S HN 0.570 nan 8.310 nan 0.000 0.465 19 S N 2.060 117.744 115.700 -0.026 0.000 2.395 19 S HA 0.190 4.660 4.470 -0.000 0.000 0.225 19 S C 2.267 176.872 174.600 0.008 0.000 1.027 19 S CA 0.623 58.823 58.200 -0.000 0.000 0.965 19 S CB -0.611 62.580 63.200 -0.015 0.000 0.812 19 S HN 0.617 nan 8.310 nan 0.000 0.482 20 A N 2.327 125.128 122.820 -0.031 0.000 1.865 20 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 20 A C 2.372 180.004 177.584 0.079 0.000 1.191 20 A CA 2.179 54.212 52.037 -0.006 0.000 0.623 20 A CB -1.630 17.323 19.000 -0.079 0.000 0.826 20 A HN 0.482 nan 8.150 nan 0.000 0.444 21 T N 0.292 114.889 114.554 0.071 0.000 2.622 21 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 21 T C 1.757 176.583 174.700 0.209 0.000 1.047 21 T CA 1.696 63.901 62.100 0.176 0.000 1.159 21 T CB -0.480 68.504 68.868 0.195 0.000 0.863 21 T HN 0.654 nan 8.240 nan 0.000 0.422 22 E N 0.982 121.267 120.200 0.143 0.000 2.065 22 E HA -0.286 4.064 4.350 -0.000 0.000 0.201 22 E C 2.420 179.079 176.600 0.099 0.000 1.016 22 E CA 1.479 57.949 56.400 0.115 0.000 0.818 22 E CB -0.256 29.495 29.700 0.085 0.000 0.749 22 E HN 0.528 nan 8.360 nan 0.000 0.453 23 Q N 0.116 119.973 119.800 0.094 0.000 2.061 23 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 23 Q C 2.017 178.082 176.000 0.108 0.000 0.984 23 Q CA 1.668 57.518 55.803 0.079 0.000 0.846 23 Q CB -0.233 28.544 28.738 0.064 0.000 0.902 23 Q HN 0.303 nan 8.270 nan 0.000 0.421 24 F N 0.456 120.424 119.950 0.031 0.000 2.095 24 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 24 F C 1.551 177.377 175.800 0.044 0.000 1.104 24 F CA 1.468 59.494 58.000 0.043 0.000 1.232 24 F CB -0.200 38.834 39.000 0.057 0.000 0.987 24 F HN 0.073 nan 8.300 nan 0.000 0.475 25 L N 0.100 121.319 121.223 -0.006 0.000 2.046 25 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 25 L C 2.560 179.344 176.870 -0.145 0.000 1.077 25 L CA 1.946 56.717 54.840 -0.116 0.000 0.747 25 L CB -0.845 41.248 42.059 0.057 0.000 0.896 25 L HN 0.259 nan 8.230 nan 0.000 0.432 26 E N 0.258 120.419 120.200 -0.065 0.000 2.031 26 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 26 E C 2.191 178.739 176.600 -0.086 0.000 0.994 26 E CA 1.067 57.433 56.400 -0.056 0.000 0.800 26 E CB 0.193 29.883 29.700 -0.017 0.000 0.752 26 E HN 0.225 nan 8.360 nan 0.000 0.447 27 K N -0.150 120.195 120.400 -0.092 0.000 2.044 27 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 27 K C 2.296 178.816 176.600 -0.134 0.000 1.049 27 K CA 2.052 58.286 56.287 -0.087 0.000 0.927 27 K CB -0.788 31.680 32.500 -0.053 0.000 0.713 27 K HN 0.397 nan 8.250 nan 0.000 0.443 28 T N -1.224 113.164 114.554 -0.275 0.000 3.060 28 T HA 0.011 4.361 4.350 -0.000 0.000 0.249 28 T C 1.854 176.439 174.700 -0.191 0.000 1.079 28 T CA 0.654 62.587 62.100 -0.279 0.000 1.013 28 T CB -0.019 68.518 68.868 -0.553 0.000 0.975 28 T HN 0.189 nan 8.240 nan 0.000 0.518 29 S N 2.562 118.160 115.700 -0.171 0.000 2.462 29 S HA -0.193 4.277 4.470 -0.000 0.000 0.243 29 S C 1.712 176.281 174.600 -0.050 0.000 1.003 29 S CA 1.097 59.235 58.200 -0.102 0.000 0.970 29 S CB -0.589 62.563 63.200 -0.081 0.000 0.762 29 S HN 0.818 nan 8.310 nan 0.000 0.510 30 K N 0.674 121.047 120.400 -0.045 0.000 2.387 30 K HA 0.559 4.879 4.320 -0.000 0.000 0.198 30 K C 0.846 177.444 176.600 -0.003 0.000 1.022 30 K CA 0.188 56.462 56.287 -0.022 0.000 1.128 30 K CB -0.027 32.459 32.500 -0.024 0.000 0.853 30 K HN 0.508 nan 8.250 nan 0.000 0.523 31 G N 0.536 109.340 108.800 0.007 0.000 2.479 31 G HA2 0.074 4.034 3.960 -0.000 0.000 0.686 31 G HA3 0.074 4.034 3.960 -0.000 0.000 0.686 31 G C -1.102 173.826 174.900 0.047 0.000 1.295 31 G CA -0.619 44.511 45.100 0.050 0.000 0.922 31 G HN 0.222 nan 8.290 nan 0.000 0.582 32 I N 0.502 121.121 120.570 0.081 0.000 2.492 32 I HA 0.123 4.293 4.170 -0.000 0.000 0.246 32 I C -2.162 173.999 176.117 0.073 0.000 1.394 32 I CA -1.014 60.317 61.300 0.053 0.000 1.115 32 I CB 2.082 40.141 38.000 0.099 0.000 1.520 32 I HN 0.318 nan 8.210 nan 0.000 0.466 33 P HA -0.197 nan 4.420 nan 0.000 0.216 33 P C 1.137 178.474 177.300 0.063 0.000 1.153 33 P CA 1.667 64.810 63.100 0.073 0.000 0.858 33 P CB 0.200 31.918 31.700 0.030 0.000 0.789 34 Q N -2.500 117.273 119.800 -0.045 0.000 2.437 34 Q HA -0.124 4.216 4.340 -0.000 0.000 0.210 34 Q C 0.847 176.876 176.000 0.048 0.000 0.972 34 Q CA 1.114 56.874 55.803 -0.071 0.000 0.903 34 Q CB -0.762 27.848 28.738 -0.214 0.000 0.967 34 Q HN 0.407 nan 8.270 nan 0.000 0.486 35 Y N -0.033 120.325 120.300 0.097 0.000 2.507 35 Y HA 0.176 4.726 4.550 -0.000 0.000 0.254 35 Y C 0.089 176.064 175.900 0.125 0.000 1.171 35 Y CA -1.110 57.053 58.100 0.104 0.000 1.238 35 Y CB 0.124 38.654 38.460 0.117 0.000 1.148 35 Y HN 0.094 nan 8.280 nan 0.000 0.525 36 D N 0.819 121.394 120.400 0.291 0.000 2.737 36 D HA -0.247 4.393 4.640 -0.000 0.000 0.233 36 D C -0.496 176.020 176.300 0.360 0.000 1.155 36 D CA 0.535 54.730 54.000 0.324 0.000 0.667 36 D CB -1.226 39.741 40.800 0.277 0.000 1.060 36 D HN 0.348 nan 8.370 nan 0.000 0.427 37 I N 1.046 121.814 120.570 0.330 0.000 2.315 37 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 37 I C 0.496 176.806 176.117 0.322 0.000 1.006 37 I CA -0.803 60.669 61.300 0.287 0.000 1.265 37 I CB 0.585 38.740 38.000 0.259 0.000 1.387 37 I HN -0.022 nan 8.210 nan 0.000 0.475 38 W N 8.237 129.588 121.300 0.085 0.000 2.313 38 W HA 0.318 4.978 4.660 -0.000 0.000 0.328 38 W C -2.109 174.385 176.519 -0.041 0.000 1.197 38 W CA -2.960 54.359 57.345 -0.043 0.000 1.235 38 W CB -0.312 29.042 29.460 -0.177 0.000 1.158 38 W HN 0.208 nan 8.180 nan 0.000 0.578 39 P HA 0.012 nan 4.420 nan 0.000 0.266 39 P C 0.566 177.907 177.300 0.068 0.000 1.215 39 P CA 0.602 63.743 63.100 0.067 0.000 0.763 39 P CB 0.249 31.955 31.700 0.010 0.000 0.806 40 I N -1.076 119.515 120.570 0.034 0.000 4.147 40 I HA 0.476 4.646 4.170 -0.000 0.000 0.329 40 I C -0.329 175.773 176.117 -0.024 0.000 1.424 40 I CA 0.135 61.441 61.300 0.011 0.000 1.127 40 I CB 0.530 38.531 38.000 0.002 0.000 1.128 40 I HN 0.014 nan 8.210 nan 0.000 0.417 41 D N 3.341 123.727 120.400 -0.023 0.000 2.354 41 D HA 0.300 4.940 4.640 -0.000 0.000 0.230 41 D C -2.748 173.537 176.300 -0.024 0.000 1.361 41 D CA -0.793 53.191 54.000 -0.026 0.000 0.992 41 D CB 2.557 43.340 40.800 -0.029 0.000 1.409 41 D HN 0.033 nan 8.370 nan 0.000 0.573 42 P HA 0.207 nan 4.420 nan 0.000 0.272 42 P C -0.503 176.781 177.300 -0.027 0.000 1.223 42 P CA -0.678 62.408 63.100 -0.023 0.000 0.784 42 P CB 1.154 32.841 31.700 -0.021 0.000 0.923 43 L N 3.092 124.296 121.223 -0.031 0.000 2.313 43 L HA 0.400 4.740 4.340 -0.000 0.000 0.283 43 L C -0.885 175.957 176.870 -0.046 0.000 1.013 43 L CA -0.655 54.162 54.840 -0.038 0.000 0.816 43 L CB 1.655 43.688 42.059 -0.043 0.000 1.236 43 L HN 0.073 nan 8.230 nan 0.000 0.419 44 V N 5.885 125.762 119.914 -0.062 0.000 2.398 44 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 44 V C -0.452 175.595 176.094 -0.078 0.000 1.026 44 V CA -0.636 61.626 62.300 -0.064 0.000 0.868 44 V CB 1.803 33.584 31.823 -0.071 0.000 0.982 44 V HN 0.533 nan 8.190 nan 0.000 0.443 45 V N 4.355 124.234 119.914 -0.058 0.000 2.357 45 V HA 0.212 4.332 4.120 -0.000 0.000 0.284 45 V C 1.142 177.216 176.094 -0.034 0.000 1.018 45 V CA -0.094 62.175 62.300 -0.053 0.000 0.841 45 V CB 1.359 33.156 31.823 -0.042 0.000 0.991 45 V HN 0.973 nan 8.190 nan 0.000 0.437 46 T N 2.962 117.489 114.554 -0.044 0.000 2.746 46 T HA -0.052 4.297 4.350 -0.000 0.000 0.267 46 T C 0.707 175.408 174.700 0.001 0.000 1.039 46 T CA 1.794 63.876 62.100 -0.029 0.000 1.142 46 T CB 0.011 68.851 68.868 -0.046 0.000 0.866 46 T HN 0.887 nan 8.240 nan 0.000 0.444 47 S N -0.744 114.962 115.700 0.010 0.000 2.578 47 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 47 S C -2.089 172.545 174.600 0.056 0.000 1.145 47 S CA -1.169 57.057 58.200 0.043 0.000 0.835 47 S CB 1.990 65.208 63.200 0.031 0.000 1.104 47 S HN 0.125 nan 8.310 nan 0.000 0.458 48 L N 1.413 122.699 121.223 0.105 0.000 2.526 48 L HA 0.735 5.075 4.340 -0.000 0.000 0.263 48 L C -2.123 174.835 176.870 0.146 0.000 0.943 48 L CA -0.129 54.784 54.840 0.121 0.000 0.859 48 L CB 2.025 44.166 42.059 0.137 0.000 1.313 48 L HN 0.898 nan 8.230 nan 0.000 0.406 49 D N 3.053 123.506 120.400 0.088 0.000 2.252 49 D HA 0.752 5.392 4.640 -0.000 0.000 0.245 49 D C -1.014 175.318 176.300 0.055 0.000 1.009 49 D CA -0.044 53.981 54.000 0.041 0.000 0.870 49 D CB 2.702 43.507 40.800 0.009 0.000 1.251 49 D HN 0.263 nan 8.370 nan 0.000 0.460 50 V N 2.213 122.134 119.914 0.012 0.000 2.623 50 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 50 V C -0.016 176.079 176.094 0.002 0.000 1.054 50 V CA -0.740 61.582 62.300 0.036 0.000 0.882 50 V CB 1.811 33.683 31.823 0.083 0.000 1.002 50 V HN 0.411 nan 8.190 nan 0.000 0.424 51 I N 3.607 124.187 120.570 0.017 0.000 2.428 51 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 51 I C 1.017 177.143 176.117 0.014 0.000 1.019 51 I CA -0.124 61.181 61.300 0.009 0.000 1.351 51 I CB 1.499 39.507 38.000 0.013 0.000 1.412 51 I HN 0.759 nan 8.210 nan 0.000 0.513 52 A N 8.316 131.141 122.820 0.007 0.000 2.522 52 A HA 0.210 4.530 4.320 -0.000 0.000 0.256 52 A C -1.692 175.903 177.584 0.018 0.000 1.086 52 A CA -0.840 51.206 52.037 0.014 0.000 0.763 52 A CB -0.316 18.690 19.000 0.010 0.000 1.024 52 A HN 0.565 nan 8.150 nan 0.000 0.502 53 P HA -0.130 nan 4.420 nan 0.000 0.218 53 P C 1.300 178.610 177.300 0.017 0.000 1.149 53 P CA 1.808 64.921 63.100 0.021 0.000 0.817 53 P CB 0.217 31.932 31.700 0.025 0.000 0.785 54 S N -2.027 113.682 115.700 0.016 0.000 2.679 54 S HA 0.169 4.639 4.470 -0.000 0.000 0.233 54 S C -0.002 174.605 174.600 0.012 0.000 0.951 54 S CA -0.138 58.070 58.200 0.013 0.000 0.973 54 S CB -0.778 62.430 63.200 0.014 0.000 0.778 54 S HN -0.017 nan 8.310 nan 0.000 0.477 55 D N -0.362 120.045 120.400 0.011 0.000 2.365 55 D HA 0.149 4.789 4.640 -0.000 0.000 0.131 55 D C 0.215 176.520 176.300 0.008 0.000 1.072 55 D CA 0.253 54.259 54.000 0.010 0.000 1.280 55 D CB 0.080 40.886 40.800 0.010 0.000 2.399 55 D HN 0.072 nan 8.370 nan 0.000 0.669 56 A N 2.062 124.886 122.820 0.007 0.000 2.209 56 A HA 0.295 4.615 4.320 -0.000 0.000 0.212 56 A C 1.938 179.523 177.584 0.003 0.000 1.158 56 A CA 1.381 53.422 52.037 0.006 0.000 0.742 56 A CB -0.148 18.856 19.000 0.006 0.000 0.790 56 A HN 0.546 nan 8.150 nan 0.000 0.472 57 G N -0.592 108.210 108.800 0.003 0.000 2.744 57 G HA2 0.225 4.185 3.960 -0.000 0.000 0.211 57 G HA3 0.225 4.185 3.960 -0.000 0.000 0.211 57 G C 0.485 175.385 174.900 0.001 0.000 1.143 57 G CA 0.125 45.226 45.100 0.002 0.000 0.788 57 G HN 0.453 nan 8.290 nan 0.000 0.534 58 I N 1.396 121.967 120.570 0.002 0.000 2.339 58 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 58 I C -0.869 175.239 176.117 -0.014 0.000 0.994 58 I CA -0.691 60.609 61.300 -0.001 0.000 1.191 58 I CB 2.200 40.204 38.000 0.006 0.000 1.343 58 I HN -0.285 nan 8.210 nan 0.000 0.458 59 V N 7.085 126.982 119.914 -0.029 0.000 2.531 59 V HA 0.418 4.538 4.120 -0.000 0.000 0.301 59 V C -0.051 175.983 176.094 -0.100 0.000 1.034 59 V CA -0.649 61.621 62.300 -0.051 0.000 0.865 59 V CB 2.114 33.910 31.823 -0.045 0.000 0.995 59 V HN 0.412 nan 8.190 nan 0.000 0.424 60 I N 4.424 124.902 120.570 -0.153 0.000 2.315 60 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 60 I C 0.275 176.161 176.117 -0.386 0.000 1.006 60 I CA -0.329 60.776 61.300 -0.324 0.000 1.265 60 I CB 1.234 38.962 38.000 -0.454 0.000 1.387 60 I HN 0.581 nan 8.210 nan 0.000 0.475 61 R N 5.387 125.653 120.500 -0.389 0.000 2.246 61 R HA 0.470 4.810 4.340 -0.000 0.000 0.332 61 R C -1.126 174.967 176.300 -0.346 0.000 0.974 61 R CA -0.306 55.639 56.100 -0.258 0.000 0.837 61 R CB 0.772 30.986 30.300 -0.144 0.000 1.145 61 R HN 0.227 nan 8.270 nan 0.000 0.467 62 F N 2.213 122.116 119.950 -0.078 0.000 2.404 62 F HA 0.452 4.979 4.527 -0.000 0.000 0.339 62 F C 0.549 176.321 175.800 -0.046 0.000 1.105 62 F CA -0.345 57.603 58.000 -0.086 0.000 1.087 62 F CB 1.374 40.303 39.000 -0.119 0.000 1.143 62 F HN 0.117 nan 8.300 nan 0.000 0.491 63 K N 1.992 122.490 120.400 0.163 0.000 2.378 63 K HA 0.320 4.640 4.320 -0.000 0.000 0.252 63 K C -0.614 176.038 176.600 0.086 0.000 0.931 63 K CA -0.804 55.538 56.287 0.091 0.000 0.794 63 K CB 1.443 33.972 32.500 0.048 0.000 1.181 63 K HN 0.603 nan 8.250 nan 0.000 0.425 64 N N 1.509 120.238 118.700 0.048 0.000 2.780 64 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 64 N C -0.838 174.691 175.510 0.032 0.000 1.102 64 N CA 0.539 53.607 53.050 0.029 0.000 0.697 64 N CB -1.321 37.187 38.487 0.034 0.000 1.028 64 N HN 0.541 nan 8.380 nan 0.000 0.554 65 L N 0.757 121.992 121.223 0.021 0.000 2.462 65 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 65 L C 1.113 177.976 176.870 -0.012 0.000 1.166 65 L CA 0.463 55.300 54.840 -0.004 0.000 0.880 65 L CB 0.356 42.370 42.059 -0.074 0.000 1.142 65 L HN 0.156 nan 8.230 nan 0.000 0.473 66 N N 4.854 123.555 118.700 0.002 0.000 2.446 66 N HA 0.485 5.225 4.740 -0.000 0.000 0.265 66 N C -1.268 174.242 175.510 0.000 0.000 0.975 66 N CA -0.467 52.582 53.050 -0.003 0.000 0.928 66 N CB 1.339 39.830 38.487 0.007 0.000 1.160 66 N HN 0.382 nan 8.380 nan 0.000 0.495 67 I N 1.996 122.559 120.570 -0.011 0.000 2.466 67 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 67 I C 0.233 176.349 176.117 -0.001 0.000 1.026 67 I CA -0.452 60.845 61.300 -0.006 0.000 1.078 67 I CB 2.083 40.065 38.000 -0.031 0.000 1.249 67 I HN 0.407 nan 8.210 nan 0.000 0.429 68 T N 1.001 115.571 114.554 0.027 0.000 2.924 68 T HA 0.826 5.176 4.350 -0.000 0.000 0.291 68 T C 0.539 175.265 174.700 0.043 0.000 1.045 68 T CA -0.073 62.039 62.100 0.019 0.000 1.015 68 T CB 2.009 70.883 68.868 0.010 0.000 1.103 68 T HN 1.001 nan 8.240 nan 0.000 0.496 69 G N 0.309 109.124 108.800 0.024 0.000 2.380 69 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.197 69 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.197 69 G C 0.757 175.670 174.900 0.022 0.000 1.001 69 G CA 0.015 45.142 45.100 0.044 0.000 0.668 69 G HN 0.714 nan 8.290 nan 0.000 0.483 70 L N 0.733 121.951 121.223 -0.010 0.000 2.217 70 L HA 0.112 4.452 4.340 -0.000 0.000 0.211 70 L C 2.818 179.677 176.870 -0.018 0.000 1.107 70 L CA 1.492 56.311 54.840 -0.035 0.000 0.783 70 L CB -0.329 41.670 42.059 -0.101 0.000 0.919 70 L HN 0.205 nan 8.230 nan 0.000 0.442 71 K N 0.281 120.671 120.400 -0.017 0.000 2.089 71 K HA -0.185 4.134 4.320 -0.000 0.000 0.210 71 K C 1.174 177.777 176.600 0.006 0.000 1.048 71 K CA 1.518 57.795 56.287 -0.015 0.000 0.926 71 K CB -0.085 32.405 32.500 -0.017 0.000 0.714 71 K HN 0.377 nan 8.250 nan 0.000 0.448 72 N N 1.345 120.056 118.700 0.019 0.000 2.235 72 N HA -0.031 4.709 4.740 -0.000 0.000 0.209 72 N C -0.222 175.319 175.510 0.053 0.000 1.122 72 N CA 0.098 53.167 53.050 0.032 0.000 0.845 72 N CB 0.427 38.931 38.487 0.029 0.000 1.004 72 N HN 0.422 nan 8.380 nan 0.000 0.499 73 Q N 0.365 120.205 119.800 0.066 0.000 2.421 73 Q HA 0.174 4.514 4.340 -0.000 0.000 0.255 73 Q C -0.682 175.379 176.000 0.103 0.000 1.013 73 Q CA 0.014 55.877 55.803 0.100 0.000 0.895 73 Q CB 0.515 29.338 28.738 0.141 0.000 1.271 73 Q HN -0.021 nan 8.270 nan 0.000 0.460 74 Q N 1.056 120.920 119.800 0.106 0.000 2.241 74 Q HA 0.348 4.688 4.340 -0.000 0.000 0.254 74 Q C -0.705 175.366 176.000 0.119 0.000 0.917 74 Q CA -0.405 55.457 55.803 0.097 0.000 0.919 74 Q CB 1.352 30.136 28.738 0.077 0.000 1.237 74 Q HN 0.538 nan 8.270 nan 0.000 0.434 75 I N 2.734 123.379 120.570 0.125 0.000 2.206 75 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 75 I C 0.088 176.281 176.117 0.127 0.000 1.156 75 I CA 0.046 61.436 61.300 0.150 0.000 1.356 75 I CB -0.729 37.388 38.000 0.196 0.000 1.494 75 I HN 0.576 nan 8.210 nan 0.000 0.601 76 S N 2.880 118.639 115.700 0.098 0.000 3.697 76 S HA 0.367 4.837 4.470 -0.000 0.000 0.207 76 S C -0.058 174.583 174.600 0.069 0.000 1.459 76 S CA -0.496 57.749 58.200 0.075 0.000 1.122 76 S CB -0.052 63.182 63.200 0.056 0.000 1.311 76 S HN 0.626 nan 8.310 nan 0.000 0.487 77 D N -0.059 120.402 120.400 0.101 0.000 2.516 77 D HA 0.061 4.701 4.640 -0.000 0.000 0.168 77 D C -2.098 174.290 176.300 0.146 0.000 0.803 77 D CA -0.305 53.752 54.000 0.096 0.000 1.087 77 D CB -0.159 40.663 40.800 0.037 0.000 4.924 77 D HN 0.250 nan 8.370 nan 0.000 0.512 78 F N 3.441 123.389 119.950 -0.004 0.000 3.051 78 F HA 0.385 4.912 4.527 -0.000 0.000 0.363 78 F C -1.292 174.501 175.800 -0.013 0.000 1.257 78 F CA -0.141 57.853 58.000 -0.009 0.000 1.126 78 F CB 1.233 40.235 39.000 0.004 0.000 1.476 78 F HN 0.215 nan 8.300 nan 0.000 0.576 79 Q N 6.195 125.996 119.800 0.002 0.000 2.333 79 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 79 Q C -0.853 175.148 176.000 0.002 0.000 1.007 79 Q CA -0.676 55.160 55.803 0.056 0.000 0.810 79 Q CB 2.793 31.520 28.738 -0.019 0.000 1.264 79 Q HN 0.734 nan 8.270 nan 0.000 0.452 80 M N 2.831 122.523 119.600 0.153 0.000 2.125 80 M HA 0.321 4.801 4.480 -0.000 0.000 0.321 80 M C -1.566 174.796 176.300 0.103 0.000 0.983 80 M CA -0.642 54.743 55.300 0.142 0.000 0.934 80 M CB 1.076 33.833 32.600 0.263 0.000 1.542 80 M HN 0.454 nan 8.290 nan 0.000 0.424 81 D N 3.028 123.474 120.400 0.076 0.000 2.329 81 D HA 0.304 4.944 4.640 -0.000 0.000 0.232 81 D C 0.325 176.661 176.300 0.061 0.000 1.088 81 D CA -0.174 53.852 54.000 0.044 0.000 0.835 81 D CB 1.598 42.396 40.800 -0.003 0.000 1.078 81 D HN 0.689 nan 8.370 nan 0.000 0.495 82 T N 3.232 117.820 114.554 0.057 0.000 2.942 82 T HA -0.104 4.245 4.350 -0.000 0.000 0.265 82 T C 1.665 176.377 174.700 0.020 0.000 1.062 82 T CA 1.075 63.218 62.100 0.072 0.000 1.139 82 T CB 0.061 68.958 68.868 0.048 0.000 0.883 82 T HN 0.563 nan 8.240 nan 0.000 0.468 83 K N 1.672 122.069 120.400 -0.005 0.000 2.137 83 K HA 0.307 4.627 4.320 -0.000 0.000 0.202 83 K C 2.420 178.989 176.600 -0.053 0.000 1.052 83 K CA 0.956 57.229 56.287 -0.024 0.000 0.961 83 K CB -0.243 32.246 32.500 -0.019 0.000 0.741 83 K HN 0.202 nan 8.250 nan 0.000 0.452 84 A N 2.007 124.791 122.820 -0.060 0.000 2.119 84 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 84 A C -0.076 177.406 177.584 -0.170 0.000 1.152 84 A CA 0.629 52.612 52.037 -0.090 0.000 0.708 84 A CB -0.501 18.456 19.000 -0.072 0.000 0.805 84 A HN 0.496 nan 8.150 nan 0.000 0.460 85 K N 0.636 120.912 120.400 -0.207 0.000 4.418 85 K HA -0.145 4.175 4.320 -0.000 0.000 0.285 85 K C -0.080 176.178 176.600 -0.570 0.000 0.874 85 K CA 1.268 57.225 56.287 -0.549 0.000 0.844 85 K CB -2.976 29.015 32.500 -0.848 0.000 1.691 85 K HN 0.833 nan 8.250 nan 0.000 0.433 86 T N -2.881 111.574 114.554 -0.165 0.000 2.864 86 T HA 0.756 5.106 4.350 -0.000 0.000 0.299 86 T C -0.718 173.950 174.700 -0.053 0.000 1.166 86 T CA -0.780 61.268 62.100 -0.086 0.000 1.007 86 T CB 2.242 71.041 68.868 -0.114 0.000 1.219 86 T HN 0.268 nan 8.240 nan 0.000 0.506 87 V N 2.003 121.721 119.914 -0.327 0.000 2.531 87 V HA 0.676 4.796 4.120 -0.000 0.000 0.301 87 V C -0.938 174.793 176.094 -0.605 0.000 1.034 87 V CA -0.833 61.129 62.300 -0.563 0.000 0.865 87 V CB 1.481 32.752 31.823 -0.919 0.000 0.995 87 V HN 0.976 nan 8.190 nan 0.000 0.424 88 L N 7.142 128.094 121.223 -0.452 0.000 2.329 88 L HA 0.839 5.179 4.340 -0.000 0.000 0.279 88 L C -0.910 175.708 176.870 -0.420 0.000 1.014 88 L CA -0.113 54.512 54.840 -0.359 0.000 0.814 88 L CB 1.508 43.437 42.059 -0.216 0.000 1.257 88 L HN 0.673 nan 8.230 nan 0.000 0.424 89 L N 2.615 123.645 121.223 -0.322 0.000 2.505 89 L HA 0.651 4.991 4.340 -0.000 0.000 0.259 89 L C -1.826 174.975 176.870 -0.114 0.000 0.952 89 L CA -0.801 53.890 54.840 -0.248 0.000 0.840 89 L CB 2.305 44.146 42.059 -0.363 0.000 1.358 89 L HN 0.583 nan 8.230 nan 0.000 0.409 90 K N 2.408 122.777 120.400 -0.052 0.000 2.259 90 K HA 0.771 5.091 4.320 -0.000 0.000 0.249 90 K C -0.630 175.981 176.600 0.019 0.000 0.942 90 K CA -0.440 55.824 56.287 -0.038 0.000 0.816 90 K CB 2.588 35.070 32.500 -0.031 0.000 1.155 90 K HN 0.921 nan 8.250 nan 0.000 0.428 91 T N -0.778 113.786 114.554 0.016 0.000 2.812 91 T HA 0.581 4.931 4.350 -0.000 0.000 0.294 91 T C -0.916 173.838 174.700 0.089 0.000 1.159 91 T CA -1.138 61.016 62.100 0.090 0.000 1.008 91 T CB 1.965 70.948 68.868 0.192 0.000 1.289 91 T HN 0.390 nan 8.240 nan 0.000 0.514 92 K N -0.143 120.333 120.400 0.126 0.000 2.468 92 K HA 0.781 5.101 4.320 -0.000 0.000 0.252 92 K C -1.392 175.299 176.600 0.152 0.000 0.932 92 K CA -1.040 55.319 56.287 0.121 0.000 0.794 92 K CB 2.774 35.322 32.500 0.081 0.000 1.241 92 K HN 0.903 nan 8.250 nan 0.000 0.428 93 A N 1.648 124.565 122.820 0.161 0.000 2.414 93 A HA 0.344 4.664 4.320 -0.000 0.000 0.306 93 A C -1.446 176.200 177.584 0.103 0.000 1.054 93 A CA -0.713 51.407 52.037 0.138 0.000 0.724 93 A CB 1.314 20.412 19.000 0.162 0.000 1.267 93 A HN 0.791 nan 8.150 nan 0.000 0.418 94 D N 2.550 123.004 120.400 0.089 0.000 2.347 94 D HA 0.455 5.095 4.640 -0.000 0.000 0.235 94 D C -0.939 175.419 176.300 0.097 0.000 1.149 94 D CA 0.092 54.142 54.000 0.083 0.000 0.850 94 D CB 0.542 41.404 40.800 0.104 0.000 1.061 94 D HN 0.443 nan 8.370 nan 0.000 0.487 95 L N 4.253 125.502 121.223 0.043 0.000 2.317 95 L HA 0.321 4.661 4.340 -0.000 0.000 0.281 95 L C 0.388 177.246 176.870 -0.021 0.000 1.024 95 L CA -0.796 54.069 54.840 0.043 0.000 0.810 95 L CB 1.895 43.966 42.059 0.021 0.000 1.240 95 L HN 0.315 nan 8.230 nan 0.000 0.427 96 H N 4.483 123.545 119.070 -0.013 0.000 2.504 96 H HA 0.508 5.064 4.556 -0.000 0.000 0.322 96 H C -0.780 174.533 175.328 -0.025 0.000 1.055 96 H CA -0.424 55.610 56.048 -0.023 0.000 1.231 96 H CB 2.102 31.851 29.762 -0.022 0.000 1.417 96 H HN 0.393 nan 8.280 nan 0.000 0.472 97 I N 3.762 124.335 120.570 0.004 0.000 2.465 97 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 97 I C -0.495 175.633 176.117 0.019 0.000 1.014 97 I CA -0.756 60.550 61.300 0.010 0.000 1.093 97 I CB 2.086 40.089 38.000 0.006 0.000 1.267 97 I HN 0.169 nan 8.210 nan 0.000 0.431 98 V N 4.336 124.281 119.914 0.052 0.000 2.760 98 V HA 0.973 5.093 4.120 -0.000 0.000 0.309 98 V C 0.042 176.205 176.094 0.117 0.000 1.077 98 V CA -0.426 61.923 62.300 0.081 0.000 0.910 98 V CB 1.764 33.619 31.823 0.053 0.000 1.008 98 V HN 0.972 nan 8.190 nan 0.000 0.424 99 G N 1.784 110.700 108.800 0.195 0.000 2.506 99 G HA2 0.450 4.410 3.960 -0.000 0.000 0.292 99 G HA3 0.450 4.410 3.960 -0.000 0.000 0.292 99 G C -1.979 173.057 174.900 0.226 0.000 1.425 99 G CA -0.726 44.482 45.100 0.180 0.000 0.788 99 G HN 0.493 nan 8.290 nan 0.000 0.490 100 D N -0.206 120.297 120.400 0.173 0.000 2.341 100 D HA 0.440 5.080 4.640 -0.000 0.000 0.245 100 D C -0.371 176.024 176.300 0.158 0.000 1.106 100 D CA 0.526 54.612 54.000 0.144 0.000 0.905 100 D CB 2.496 43.347 40.800 0.086 0.000 1.202 100 D HN 0.393 nan 8.370 nan 0.000 0.426 101 I N 0.538 121.160 120.570 0.088 0.000 2.686 101 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 101 I C -1.616 174.462 176.117 -0.065 0.000 1.114 101 I CA -0.709 60.556 61.300 -0.057 0.000 1.038 101 I CB 1.993 39.962 38.000 -0.052 0.000 1.238 101 I HN -0.002 nan 8.210 nan 0.000 0.420 102 V N 8.070 127.896 119.914 -0.147 0.000 2.443 102 V HA 0.427 4.547 4.120 -0.000 0.000 0.293 102 V C -0.144 175.886 176.094 -0.108 0.000 1.021 102 V CA -0.412 61.839 62.300 -0.082 0.000 0.848 102 V CB 1.527 33.307 31.823 -0.071 0.000 0.998 102 V HN 0.483 nan 8.190 nan 0.000 0.424 103 I N 4.194 124.753 120.570 -0.018 0.000 2.301 103 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 103 I C 0.382 176.526 176.117 0.045 0.000 1.046 103 I CA 0.079 61.382 61.300 0.004 0.000 1.282 103 I CB 0.914 38.963 38.000 0.082 0.000 1.409 103 I HN 0.636 nan 8.210 nan 0.000 0.484 104 E N 7.432 127.625 120.200 -0.011 0.000 2.092 104 E HA 0.345 4.694 4.350 -0.000 0.000 0.271 104 E C -0.841 175.758 176.600 -0.001 0.000 0.919 104 E CA -0.606 55.781 56.400 -0.021 0.000 0.760 104 E CB 0.939 30.610 29.700 -0.047 0.000 1.106 104 E HN 0.571 nan 8.360 nan 0.000 0.408 105 L N 5.461 126.692 121.223 0.013 0.000 2.422 105 L HA 0.155 4.495 4.340 -0.000 0.000 0.256 105 L C 1.201 178.067 176.870 -0.007 0.000 1.202 105 L CA -0.248 54.606 54.840 0.023 0.000 1.119 105 L CB 0.063 42.163 42.059 0.069 0.000 1.383 105 L HN 0.635 nan 8.230 nan 0.000 0.411 106 T N -1.299 113.248 114.554 -0.012 0.000 2.778 106 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 106 T C 1.473 176.166 174.700 -0.013 0.000 1.050 106 T CA 1.494 63.584 62.100 -0.017 0.000 1.137 106 T CB -0.042 68.818 68.868 -0.014 0.000 0.860 106 T HN 0.540 nan 8.240 nan 0.000 0.468 107 E N 0.803 121.000 120.200 -0.004 0.000 2.427 107 E HA -0.000 4.350 4.350 -0.000 0.000 0.196 107 E C 1.991 178.590 176.600 -0.002 0.000 1.028 107 E CA 0.432 56.830 56.400 -0.002 0.000 0.864 107 E CB 0.002 29.704 29.700 0.003 0.000 0.813 107 E HN 0.569 nan 8.360 nan 0.000 0.514 108 Q N -0.465 119.333 119.800 -0.003 0.000 2.282 108 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 108 Q C 0.151 176.135 176.000 -0.027 0.000 0.878 108 Q CA -0.059 55.741 55.803 -0.005 0.000 0.944 108 Q CB 0.876 29.621 28.738 0.012 0.000 1.100 108 Q HN 0.006 nan 8.270 nan 0.000 0.509 109 S N 0.606 116.285 115.700 -0.035 0.000 3.490 109 S HA -0.179 4.291 4.470 -0.000 0.000 0.301 109 S C -0.368 174.182 174.600 -0.083 0.000 1.233 109 S CA 1.568 59.738 58.200 -0.050 0.000 0.914 109 S CB -1.169 62.007 63.200 -0.041 0.000 1.047 109 S HN 0.553 nan 8.310 nan 0.000 0.602 110 K N -1.105 119.229 120.400 -0.109 0.000 2.466 110 K HA 0.859 5.179 4.320 -0.000 0.000 0.260 110 K C -0.865 175.584 176.600 -0.251 0.000 1.011 110 K CA -0.941 55.222 56.287 -0.207 0.000 0.871 110 K CB 1.907 34.227 32.500 -0.300 0.000 1.404 110 K HN -0.022 nan 8.250 nan 0.000 0.450 111 S N -0.059 115.410 115.700 -0.385 0.000 2.595 111 S HA 0.687 5.157 4.470 -0.000 0.000 0.281 111 S C -1.599 172.676 174.600 -0.542 0.000 1.117 111 S CA -0.745 57.265 58.200 -0.316 0.000 0.873 111 S CB 0.654 63.759 63.200 -0.158 0.000 1.108 111 S HN 0.445 nan 8.310 nan 0.000 0.477 112 F N 0.900 120.833 119.950 -0.029 0.000 2.551 112 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 112 F C 0.409 176.195 175.800 -0.024 0.000 1.089 112 F CA -0.467 57.521 58.000 -0.020 0.000 0.915 112 F CB 2.318 41.309 39.000 -0.015 0.000 1.186 112 F HN 0.341 nan 8.300 nan 0.000 0.456 113 T N 1.083 115.733 114.554 0.160 0.000 2.863 113 T HA 0.841 5.191 4.350 -0.000 0.000 0.285 113 T C -0.031 174.723 174.700 0.090 0.000 1.009 113 T CA -0.694 61.457 62.100 0.086 0.000 0.989 113 T CB 1.892 70.787 68.868 0.045 0.000 1.004 113 T HN 0.999 nan 8.240 nan 0.000 0.455 114 G N 1.445 110.293 108.800 0.079 0.000 2.485 114 G HA2 0.475 4.435 3.960 -0.000 0.000 0.182 114 G HA3 0.475 4.435 3.960 -0.000 0.000 0.182 114 G C -2.316 172.647 174.900 0.104 0.000 1.172 114 G CA -0.642 44.508 45.100 0.083 0.000 0.996 114 G HN 0.561 nan 8.290 nan 0.000 0.496 115 L N 0.042 121.335 121.223 0.117 0.000 2.322 115 L HA 0.785 5.125 4.340 -0.000 0.000 0.269 115 L C -0.821 176.180 176.870 0.219 0.000 1.012 115 L CA -1.203 53.729 54.840 0.153 0.000 0.815 115 L CB 1.347 43.468 42.059 0.105 0.000 1.295 115 L HN 0.737 nan 8.230 nan 0.000 0.438 116 Y N -0.057 120.303 120.300 0.101 0.000 2.524 116 Y HA 0.713 5.263 4.550 -0.000 0.000 0.347 116 Y C -0.893 175.054 175.900 0.077 0.000 1.005 116 Y CA -0.341 57.831 58.100 0.119 0.000 1.025 116 Y CB 2.298 40.904 38.460 0.243 0.000 1.275 116 Y HN 0.608 nan 8.280 nan 0.000 0.460 117 T N 4.109 118.329 114.554 -0.557 0.000 2.993 117 T HA 0.814 5.164 4.350 -0.000 0.000 0.312 117 T C -1.708 172.600 174.700 -0.653 0.000 1.115 117 T CA -0.454 61.401 62.100 -0.408 0.000 1.027 117 T CB 1.318 70.079 68.868 -0.177 0.000 1.116 117 T HN 0.879 nan 8.240 nan 0.000 0.464 118 A N 2.370 124.921 122.820 -0.448 0.000 2.437 118 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 118 A C -1.619 175.810 177.584 -0.259 0.000 1.038 118 A CA -0.660 51.163 52.037 -0.356 0.000 0.708 118 A CB 1.411 20.242 19.000 -0.283 0.000 1.251 118 A HN 0.674 nan 8.150 nan 0.000 0.409 119 D N 1.730 121.965 120.400 -0.274 0.000 2.425 119 D HA 0.644 5.284 4.640 -0.000 0.000 0.240 119 D C -0.807 175.357 176.300 -0.226 0.000 1.080 119 D CA 0.360 54.117 54.000 -0.406 0.000 0.836 119 D CB 1.717 42.208 40.800 -0.516 0.000 1.125 119 D HN 0.602 nan 8.370 nan 0.000 0.525 120 T N 2.153 116.601 114.554 -0.175 0.000 2.932 120 T HA 0.457 4.806 4.350 -0.000 0.000 0.318 120 T C -1.568 173.116 174.700 -0.026 0.000 1.265 120 T CA -0.791 61.267 62.100 -0.069 0.000 1.036 120 T CB 0.821 69.674 68.868 -0.025 0.000 1.209 120 T HN 0.260 nan 8.240 nan 0.000 0.484 121 N N 1.744 120.447 118.700 0.006 0.000 2.424 121 N HA 0.627 5.367 4.740 -0.000 0.000 0.271 121 N C -1.105 174.438 175.510 0.055 0.000 0.985 121 N CA -0.511 52.561 53.050 0.036 0.000 0.921 121 N CB 1.977 40.483 38.487 0.032 0.000 1.149 121 N HN 0.427 nan 8.380 nan 0.000 0.492 122 V N 3.145 123.111 119.914 0.088 0.000 2.555 122 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 122 V C -0.142 176.018 176.094 0.110 0.000 1.038 122 V CA -0.698 61.670 62.300 0.114 0.000 0.887 122 V CB 1.484 33.413 31.823 0.175 0.000 0.991 122 V HN 0.565 nan 8.190 nan 0.000 0.434 123 I N 3.301 123.913 120.570 0.071 0.000 2.436 123 I HA 0.804 4.974 4.170 -0.000 0.000 0.289 123 I C 0.501 176.600 176.117 -0.030 0.000 1.010 123 I CA -0.078 61.239 61.300 0.029 0.000 1.098 123 I CB 2.031 40.036 38.000 0.008 0.000 1.266 123 I HN 0.781 nan 8.210 nan 0.000 0.434 124 G N 3.882 112.634 108.800 -0.079 0.000 2.727 124 G HA2 0.870 4.830 3.960 -0.000 0.000 0.289 124 G HA3 0.870 4.830 3.960 -0.000 0.000 0.289 124 G C -2.038 172.711 174.900 -0.251 0.000 1.418 124 G CA -0.696 44.260 45.100 -0.240 0.000 0.818 124 G HN 0.745 nan 8.290 nan 0.000 0.486 125 A N -0.688 121.900 122.820 -0.386 0.000 2.427 125 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 125 A C -1.368 176.117 177.584 -0.165 0.000 1.036 125 A CA -0.481 51.412 52.037 -0.240 0.000 0.701 125 A CB 2.026 20.887 19.000 -0.232 0.000 1.250 125 A HN 1.222 nan 8.150 nan 0.000 0.412 126 V N 2.922 122.802 119.914 -0.057 0.000 2.495 126 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 126 V C -0.082 175.977 176.094 -0.060 0.000 1.031 126 V CA -0.409 61.927 62.300 0.061 0.000 0.871 126 V CB 1.696 33.611 31.823 0.154 0.000 0.988 126 V HN 0.952 nan 8.190 nan 0.000 0.432 127 R N 4.369 124.857 120.500 -0.021 0.000 2.686 127 R HA 0.771 5.111 4.340 -0.000 0.000 0.286 127 R C -1.685 174.619 176.300 0.007 0.000 0.969 127 R CA -0.683 55.337 56.100 -0.134 0.000 0.898 127 R CB 2.322 32.558 30.300 -0.106 0.000 1.183 127 R HN 0.781 nan 8.270 nan 0.000 0.456 128 Y N -1.760 118.530 120.300 -0.018 0.000 2.624 128 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 128 Y C -0.376 175.536 175.900 0.020 0.000 1.155 128 Y CA -1.469 56.634 58.100 0.006 0.000 1.046 128 Y CB 0.782 39.252 38.460 0.018 0.000 1.316 128 Y HN 0.650 nan 8.280 nan 0.000 0.457 129 G N 0.269 109.212 108.800 0.239 0.000 2.511 129 G HA2 0.583 4.543 3.960 -0.000 0.000 0.316 129 G HA3 0.583 4.543 3.960 -0.000 0.000 0.316 129 G C -1.820 173.279 174.900 0.331 0.000 1.210 129 G CA -0.652 44.532 45.100 0.140 0.000 0.969 129 G HN 1.096 nan 8.290 nan 0.000 0.492 130 Y N -1.274 119.134 120.300 0.180 0.000 2.638 130 Y HA 0.664 5.214 4.550 -0.000 0.000 0.335 130 Y C -0.693 175.296 175.900 0.149 0.000 1.155 130 Y CA -1.697 56.511 58.100 0.181 0.000 1.046 130 Y CB 1.191 39.809 38.460 0.262 0.000 1.303 130 Y HN 0.688 nan 8.280 nan 0.000 0.460 131 N N 0.725 119.648 118.700 0.372 0.000 2.697 131 N HA 0.559 5.299 4.740 -0.000 0.000 0.272 131 N C -2.091 173.572 175.510 0.256 0.000 1.381 131 N CA -0.707 52.492 53.050 0.248 0.000 0.797 131 N CB 2.302 40.842 38.487 0.088 0.000 1.523 131 N HN 0.603 nan 8.380 nan 0.000 0.518 132 L N 0.098 121.386 121.223 0.108 0.000 2.334 132 L HA 0.554 4.894 4.340 -0.000 0.000 0.275 132 L C 0.389 177.266 176.870 0.012 0.000 1.036 132 L CA -0.043 54.793 54.840 -0.008 0.000 0.807 132 L CB 0.795 42.804 42.059 -0.083 0.000 1.231 132 L HN 0.658 nan 8.230 nan 0.000 0.438 133 K N 1.362 121.771 120.400 0.015 0.000 2.556 133 K HA 0.469 4.789 4.320 -0.000 0.000 0.274 133 K C -1.535 175.100 176.600 0.057 0.000 0.966 133 K CA -0.830 55.476 56.287 0.031 0.000 0.865 133 K CB 1.934 34.455 32.500 0.035 0.000 1.444 133 K HN 0.499 nan 8.250 nan 0.000 0.433 134 N N 1.531 120.259 118.700 0.047 0.000 2.399 134 N HA 0.204 4.944 4.740 -0.000 0.000 0.295 134 N C -0.951 174.597 175.510 0.064 0.000 1.048 134 N CA -0.350 52.740 53.050 0.068 0.000 0.886 134 N CB 1.115 39.624 38.487 0.036 0.000 1.185 134 N HN 0.496 nan 8.380 nan 0.000 0.487 135 D N 0.298 120.767 120.400 0.115 0.000 2.351 135 D HA -0.098 4.542 4.640 -0.000 0.000 0.232 135 D C 0.533 176.855 176.300 0.035 0.000 1.275 135 D CA 0.506 54.549 54.000 0.071 0.000 0.882 135 D CB 0.632 41.507 40.800 0.126 0.000 1.221 135 D HN 0.422 nan 8.370 nan 0.000 0.485 136 D N -0.229 120.185 120.400 0.022 0.000 2.310 136 D HA -0.082 4.558 4.640 -0.000 0.000 0.212 136 D C 0.849 177.163 176.300 0.023 0.000 0.965 136 D CA 0.707 54.718 54.000 0.018 0.000 0.879 136 D CB 0.076 40.884 40.800 0.013 0.000 0.921 136 D HN 0.189 nan 8.370 nan 0.000 0.510 137 N N -0.707 118.014 118.700 0.034 0.000 2.236 137 N HA 0.162 4.902 4.740 -0.000 0.000 0.196 137 N C 0.825 176.351 175.510 0.027 0.000 1.114 137 N CA 0.569 53.636 53.050 0.029 0.000 0.859 137 N CB 1.170 39.677 38.487 0.032 0.000 0.982 137 N HN 0.108 nan 8.380 nan 0.000 0.493 138 G N 0.131 108.951 108.800 0.033 0.000 2.171 138 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.238 138 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.238 138 G C -0.324 174.592 174.900 0.027 0.000 1.039 138 G CA 0.097 45.213 45.100 0.026 0.000 0.759 138 G HN 0.140 nan 8.290 nan 0.000 0.501 139 V N 0.617 120.561 119.914 0.051 0.000 2.472 139 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 139 V C 0.773 176.899 176.094 0.052 0.000 1.037 139 V CA -0.661 61.653 62.300 0.023 0.000 0.908 139 V CB 1.830 33.658 31.823 0.009 0.000 0.985 139 V HN 0.417 nan 8.190 nan 0.000 0.454 140 Q N 4.021 123.795 119.800 -0.043 0.000 2.296 140 Q HA 0.302 4.642 4.340 -0.000 0.000 0.262 140 Q C -0.697 175.203 176.000 -0.166 0.000 0.981 140 Q CA -0.002 55.767 55.803 -0.057 0.000 0.905 140 Q CB 0.636 29.302 28.738 -0.119 0.000 1.186 140 Q HN 0.708 nan 8.270 nan 0.000 0.399 141 H N 1.857 120.888 119.070 -0.065 0.000 2.621 141 H HA 0.294 4.850 4.556 -0.000 0.000 0.360 141 H C -0.418 174.839 175.328 -0.117 0.000 1.163 141 H CA -0.659 55.374 56.048 -0.026 0.000 1.194 141 H CB 0.996 30.779 29.762 0.033 0.000 1.649 141 H HN 0.444 nan 8.280 nan 0.000 0.532 142 F N 1.040 121.055 119.950 0.109 0.000 2.490 142 F HA 0.047 4.573 4.527 -0.000 0.000 0.336 142 F C 0.959 176.782 175.800 0.038 0.000 1.178 142 F CA 0.263 58.279 58.000 0.027 0.000 1.301 142 F CB 0.546 39.454 39.000 -0.154 0.000 1.175 142 F HN 0.517 nan 8.300 nan 0.000 0.593 143 E N 1.792 122.145 120.200 0.255 0.000 2.255 143 E HA 0.484 4.834 4.350 -0.000 0.000 0.256 143 E C -1.742 174.932 176.600 0.122 0.000 0.887 143 E CA -0.854 55.620 56.400 0.123 0.000 0.782 143 E CB 1.641 31.396 29.700 0.092 0.000 1.214 143 E HN 0.502 nan 8.360 nan 0.000 0.417 144 V N 2.959 122.860 119.914 -0.023 0.000 2.439 144 V HA 0.456 4.576 4.120 -0.000 0.000 0.282 144 V C -0.516 175.504 176.094 -0.124 0.000 1.039 144 V CA -0.219 62.013 62.300 -0.113 0.000 0.913 144 V CB 1.424 32.946 31.823 -0.502 0.000 0.983 144 V HN 0.804 nan 8.190 nan 0.000 0.460 145 Q N 5.166 124.951 119.800 -0.025 0.000 2.199 145 Q HA 0.490 4.830 4.340 -0.000 0.000 0.232 145 Q C -2.458 173.538 176.000 -0.007 0.000 0.969 145 Q CA -1.866 53.941 55.803 0.007 0.000 0.925 145 Q CB 0.579 29.359 28.738 0.069 0.000 1.198 145 Q HN 0.605 nan 8.270 nan 0.000 0.494 146 P HA -0.139 nan 4.420 nan 0.000 0.261 146 P C -0.820 176.531 177.300 0.085 0.000 1.173 146 P CA 0.566 63.686 63.100 0.034 0.000 0.760 146 P CB 0.392 32.116 31.700 0.041 0.000 0.783 147 E N 2.316 122.579 120.200 0.106 0.000 2.259 147 E HA 0.524 4.874 4.350 -0.000 0.000 0.257 147 E C -0.717 175.973 176.600 0.150 0.000 0.998 147 E CA -0.627 55.885 56.400 0.186 0.000 0.866 147 E CB 0.879 30.749 29.700 0.284 0.000 1.220 147 E HN 0.349 nan 8.360 nan 0.000 0.415 148 T N -1.955 112.687 114.554 0.148 0.000 2.908 148 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 148 T C -0.893 173.915 174.700 0.179 0.000 1.034 148 T CA -0.841 61.339 62.100 0.132 0.000 1.010 148 T CB 0.843 69.750 68.868 0.065 0.000 1.068 148 T HN 0.423 nan 8.240 nan 0.000 0.481 149 F N 1.438 121.402 119.950 0.023 0.000 2.518 149 F HA 0.626 5.153 4.527 -0.000 0.000 0.323 149 F C -0.760 175.025 175.800 -0.025 0.000 1.129 149 F CA -0.451 57.544 58.000 -0.008 0.000 0.920 149 F CB 2.010 41.028 39.000 0.029 0.000 1.160 149 F HN 0.744 nan 8.300 nan 0.000 0.440 150 T N 5.363 119.357 114.554 -0.934 0.000 2.779 150 T HA 0.205 4.555 4.350 -0.000 0.000 0.280 150 T C -0.946 173.077 174.700 -1.128 0.000 0.987 150 T CA -0.438 61.228 62.100 -0.723 0.000 0.966 150 T CB 0.893 69.527 68.868 -0.391 0.000 0.933 150 T HN 0.770 nan 8.240 nan 0.000 0.442 151 c N 4.790 122.965 118.600 -0.708 0.000 2.252 151 c HA 0.260 4.830 4.570 -0.000 0.000 0.342 151 c C 1.611 175.570 174.090 -0.219 0.000 1.110 151 c CA -0.338 55.747 56.329 -0.406 0.000 1.581 151 c CB -1.819 40.673 42.510 -0.029 0.000 2.087 151 c HN 0.995 nan 8.230 nan 0.000 0.500 152 E N 2.239 122.314 120.200 -0.209 0.000 2.158 152 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 152 E C 0.818 177.381 176.600 -0.061 0.000 0.982 152 E CA 0.860 57.185 56.400 -0.126 0.000 0.823 152 E CB 0.259 29.884 29.700 -0.125 0.000 0.766 152 E HN 0.848 nan 8.360 nan 0.000 0.468 153 S N -0.719 114.963 115.700 -0.030 0.000 2.595 153 S HA 0.251 4.721 4.470 -0.000 0.000 0.270 153 S C -0.188 174.428 174.600 0.027 0.000 1.145 153 S CA -0.956 57.243 58.200 -0.001 0.000 0.825 153 S CB 0.447 63.645 63.200 -0.004 0.000 1.107 153 S HN 0.233 nan 8.310 nan 0.000 0.461 154 I N -1.077 119.513 120.570 0.032 0.000 4.009 154 I HA 0.616 4.786 4.170 -0.000 0.000 0.331 154 I C 0.971 177.107 176.117 0.030 0.000 1.462 154 I CA 0.081 61.408 61.300 0.044 0.000 1.117 154 I CB -0.487 37.543 38.000 0.051 0.000 1.091 154 I HN 1.281 nan 8.210 nan 0.000 0.410 155 G N 2.912 111.726 108.800 0.022 0.000 2.583 155 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.292 155 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.292 155 G C -0.136 174.771 174.900 0.013 0.000 1.203 155 G CA 0.729 45.838 45.100 0.016 0.000 0.987 155 G HN 0.614 nan 8.290 nan 0.000 0.554 156 E N 1.721 121.926 120.200 0.007 0.000 2.914 156 E HA 0.489 4.839 4.350 -0.000 0.000 0.246 156 E C -2.374 174.223 176.600 -0.006 0.000 1.146 156 E CA -1.399 55.003 56.400 0.003 0.000 0.803 156 E CB 1.483 31.183 29.700 0.002 0.000 1.409 156 E HN 0.478 nan 8.360 nan 0.000 0.392 157 P HA 0.157 nan 4.420 nan 0.000 0.274 157 P C -0.880 176.397 177.300 -0.038 0.000 1.231 157 P CA -0.488 62.598 63.100 -0.023 0.000 0.790 157 P CB 0.823 32.521 31.700 -0.004 0.000 0.951 158 K N 2.712 123.070 120.400 -0.070 0.000 2.213 158 K HA 0.528 4.848 4.320 -0.000 0.000 0.270 158 K C -0.077 176.452 176.600 -0.118 0.000 1.002 158 K CA -0.583 55.658 56.287 -0.077 0.000 0.868 158 K CB 0.995 33.449 32.500 -0.076 0.000 1.093 158 K HN 0.435 nan 8.250 nan 0.000 0.454 159 I N 0.983 121.491 120.570 -0.104 0.000 2.608 159 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 159 I C -0.197 175.845 176.117 -0.124 0.000 1.049 159 I CA -0.231 60.972 61.300 -0.163 0.000 1.063 159 I CB 2.447 40.405 38.000 -0.070 0.000 1.248 159 I HN 0.392 nan 8.210 nan 0.000 0.424 160 T N 6.056 120.508 114.554 -0.170 0.000 2.912 160 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 160 T C -0.847 173.818 174.700 -0.058 0.000 1.052 160 T CA -0.535 61.512 62.100 -0.088 0.000 0.996 160 T CB 1.357 70.177 68.868 -0.080 0.000 1.070 160 T HN 0.232 nan 8.240 nan 0.000 0.465 161 L N 2.454 123.678 121.223 0.003 0.000 2.334 161 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 161 L C 0.879 177.770 176.870 0.035 0.000 1.014 161 L CA -1.075 53.795 54.840 0.050 0.000 0.815 161 L CB 1.976 44.070 42.059 0.059 0.000 1.268 161 L HN 0.788 nan 8.230 nan 0.000 0.428 162 S N 0.240 115.972 115.700 0.053 0.000 2.558 162 S HA -0.045 4.425 4.470 -0.000 0.000 0.287 162 S C 1.191 175.809 174.600 0.030 0.000 1.321 162 S CA -0.026 58.197 58.200 0.040 0.000 1.048 162 S CB 1.060 64.291 63.200 0.052 0.000 0.844 162 S HN 0.782 nan 8.310 nan 0.000 0.512 163 S N 1.083 116.796 115.700 0.021 0.000 2.453 163 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 163 S C 1.272 175.883 174.600 0.017 0.000 1.005 163 S CA 0.741 58.949 58.200 0.014 0.000 0.949 163 S CB -0.717 62.489 63.200 0.010 0.000 0.774 163 S HN 0.905 nan 8.310 nan 0.000 0.510 164 D N 2.203 122.618 120.400 0.026 0.000 2.117 164 D HA -0.122 4.517 4.640 -0.000 0.000 0.197 164 D C 1.948 178.272 176.300 0.041 0.000 0.987 164 D CA 0.819 54.840 54.000 0.034 0.000 0.829 164 D CB -0.824 40.000 40.800 0.040 0.000 0.961 164 D HN 0.472 nan 8.370 nan 0.000 0.460 165 L N 0.630 121.879 121.223 0.044 0.000 2.044 165 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 165 L C 2.418 179.282 176.870 -0.011 0.000 1.075 165 L CA 1.793 56.661 54.840 0.046 0.000 0.747 165 L CB -0.381 41.713 42.059 0.058 0.000 0.903 165 L HN 0.232 nan 8.230 nan 0.000 0.435 166 S N -1.771 113.923 115.700 -0.010 0.000 2.428 166 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 166 S C 2.178 176.749 174.600 -0.050 0.000 1.014 166 S CA 1.294 59.471 58.200 -0.038 0.000 0.957 166 S CB -0.234 62.955 63.200 -0.017 0.000 0.784 166 S HN 0.557 nan 8.310 nan 0.000 0.499 167 S N 1.559 117.245 115.700 -0.023 0.000 2.368 167 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 167 S C 2.139 176.726 174.600 -0.021 0.000 1.029 167 S CA 1.131 59.321 58.200 -0.017 0.000 0.988 167 S CB -0.913 62.289 63.200 0.004 0.000 0.838 167 S HN 0.798 nan 8.310 nan 0.000 0.462 168 A N 1.595 124.412 122.820 -0.006 0.000 1.902 168 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 168 A C 2.269 179.747 177.584 -0.178 0.000 1.181 168 A CA 1.456 53.508 52.037 0.024 0.000 0.623 168 A CB -0.838 18.279 19.000 0.196 0.000 0.818 168 A HN 0.582 nan 8.150 nan 0.000 0.443 169 L N -0.871 120.145 121.223 -0.345 0.000 1.994 169 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 169 L C 2.673 179.379 176.870 -0.273 0.000 1.071 169 L CA 1.920 56.444 54.840 -0.527 0.000 0.745 169 L CB -0.572 41.246 42.059 -0.402 0.000 0.892 169 L HN 0.601 nan 8.230 nan 0.000 0.431 170 E N 0.732 120.841 120.200 -0.152 0.000 2.097 170 E HA -0.315 4.035 4.350 -0.000 0.000 0.196 170 E C 2.197 178.761 176.600 -0.060 0.000 1.000 170 E CA 1.630 57.978 56.400 -0.087 0.000 0.804 170 E CB 0.014 29.681 29.700 -0.054 0.000 0.740 170 E HN 0.302 nan 8.360 nan 0.000 0.454 171 K N 0.011 120.384 120.400 -0.045 0.000 2.288 171 K HA -0.151 4.169 4.320 -0.000 0.000 0.201 171 K C 1.491 178.101 176.600 0.017 0.000 1.048 171 K CA 1.463 57.748 56.287 -0.003 0.000 0.956 171 K CB 0.046 32.557 32.500 0.019 0.000 0.746 171 K HN 0.100 nan 8.250 nan 0.000 0.461 172 D N -0.231 120.173 120.400 0.006 0.000 2.144 172 D HA -0.099 4.541 4.640 -0.000 0.000 0.207 172 D C 1.729 178.042 176.300 0.021 0.000 0.970 172 D CA 1.391 55.426 54.000 0.058 0.000 0.853 172 D CB 0.133 41.009 40.800 0.126 0.000 1.007 172 D HN 0.211 nan 8.370 nan 0.000 0.469 173 S N -0.656 115.028 115.700 -0.028 0.000 2.603 173 S HA 0.217 4.687 4.470 -0.000 0.000 0.220 173 S C 1.274 175.866 174.600 -0.013 0.000 0.967 173 S CA 0.023 58.210 58.200 -0.020 0.000 0.920 173 S CB -0.283 62.889 63.200 -0.046 0.000 0.773 173 S HN 0.269 nan 8.310 nan 0.000 0.529 184 P HA -0.231 nan 4.420 nan 0.000 0.219 184 P C 1.087 178.399 177.300 0.020 0.000 1.153 184 P CA 1.247 64.356 63.100 0.016 0.000 0.865 184 P CB 0.187 31.895 31.700 0.014 0.000 0.788 185 L N -0.052 121.182 121.223 0.018 0.000 1.950 185 L HA -0.279 4.061 4.340 -0.000 0.000 0.233 185 L C 2.728 179.618 176.870 0.032 0.000 1.090 185 L CA 2.448 57.302 54.840 0.024 0.000 0.809 185 L CB -1.182 40.888 42.059 0.018 0.000 0.905 185 L HN 0.026 nan 8.230 nan 0.000 0.439 186 K N -0.827 119.589 120.400 0.027 0.000 2.081 186 K HA -0.296 4.024 4.320 -0.000 0.000 0.222 186 K C 1.856 178.478 176.600 0.037 0.000 1.055 186 K CA 2.930 59.236 56.287 0.030 0.000 0.954 186 K CB -0.330 32.183 32.500 0.022 0.000 0.732 186 K HN 0.384 nan 8.250 nan 0.000 0.458 187 T N 0.939 115.512 114.554 0.032 0.000 2.833 187 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 187 T C 1.579 176.305 174.700 0.044 0.000 1.054 187 T CA 1.276 63.396 62.100 0.033 0.000 1.135 187 T CB -0.137 68.747 68.868 0.026 0.000 0.869 187 T HN 0.198 nan 8.240 nan 0.000 0.466 188 L N 1.506 122.756 121.223 0.045 0.000 2.095 188 L HA 0.173 4.513 4.340 -0.000 0.000 0.204 188 L C 2.492 179.411 176.870 0.081 0.000 1.080 188 L CA 1.511 56.383 54.840 0.053 0.000 0.759 188 L CB -0.567 41.517 42.059 0.041 0.000 0.914 188 L HN 0.017 nan 8.230 nan 0.000 0.439 189 R N -0.600 119.952 120.500 0.087 0.000 2.081 189 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 189 R C 2.212 178.581 176.300 0.116 0.000 1.131 189 R CA 1.896 58.068 56.100 0.120 0.000 0.960 189 R CB -0.548 29.812 30.300 0.100 0.000 0.856 189 R HN 0.583 nan 8.270 nan 0.000 0.436 190 Q N -0.054 119.796 119.800 0.084 0.000 2.030 190 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 190 Q C 2.061 178.113 176.000 0.087 0.000 0.986 190 Q CA 2.097 57.945 55.803 0.076 0.000 0.843 190 Q CB -0.155 28.615 28.738 0.054 0.000 0.904 190 Q HN 0.527 nan 8.270 nan 0.000 0.420 191 A N 0.485 123.355 122.820 0.084 0.000 1.933 191 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 191 A C 2.194 179.847 177.584 0.115 0.000 1.175 191 A CA 1.631 53.721 52.037 0.088 0.000 0.628 191 A CB -0.707 18.337 19.000 0.072 0.000 0.814 191 A HN 0.506 nan 8.150 nan 0.000 0.444 192 A N 0.379 123.285 122.820 0.142 0.000 1.845 192 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 192 A C 1.945 179.600 177.584 0.118 0.000 1.195 192 A CA 1.670 53.824 52.037 0.194 0.000 0.616 192 A CB -0.595 18.581 19.000 0.293 0.000 0.832 192 A HN 0.378 nan 8.150 nan 0.000 0.443 193 I N 0.376 121.019 120.570 0.121 0.000 2.145 193 I HA -0.317 3.853 4.170 -0.000 0.000 0.244 193 I C 2.686 178.867 176.117 0.108 0.000 1.075 193 I CA 1.007 62.365 61.300 0.097 0.000 1.332 193 I CB -2.017 36.045 38.000 0.102 0.000 1.033 193 I HN 0.395 nan 8.210 nan 0.000 0.410 194 c N 0.414 119.091 118.600 0.127 0.000 2.429 194 c HA -0.113 4.457 4.570 -0.000 0.000 0.277 194 c C 2.819 177.020 174.090 0.185 0.000 1.262 194 c CA 0.387 56.822 56.329 0.176 0.000 1.733 194 c CB -0.716 41.883 42.510 0.148 0.000 2.010 194 c HN 0.439 nan 8.230 nan 0.000 0.483 195 K N 0.963 121.443 120.400 0.133 0.000 2.032 195 K HA -0.053 4.267 4.320 -0.000 0.000 0.209 195 K C 1.689 178.325 176.600 0.061 0.000 1.048 195 K CA 1.523 57.876 56.287 0.111 0.000 0.927 195 K CB -0.584 31.983 32.500 0.112 0.000 0.712 195 K HN 0.530 nan 8.250 nan 0.000 0.441 196 I N 0.658 121.237 120.570 0.016 0.000 2.226 196 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 196 I C 2.427 178.532 176.117 -0.020 0.000 1.100 196 I CA 1.193 62.464 61.300 -0.049 0.000 1.374 196 I CB -0.387 37.532 38.000 -0.136 0.000 1.057 196 I HN 0.051 nan 8.210 nan 0.000 0.413 197 A N 0.430 123.277 122.820 0.045 0.000 1.883 197 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 197 A C 2.324 179.818 177.584 -0.151 0.000 1.186 197 A CA 2.098 54.176 52.037 0.069 0.000 0.624 197 A CB -0.743 18.406 19.000 0.248 0.000 0.822 197 A HN 0.513 nan 8.150 nan 0.000 0.444 198 E N -0.169 119.941 120.200 -0.151 0.000 2.070 198 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 198 E C 2.140 178.645 176.600 -0.158 0.000 1.004 198 E CA 1.318 57.549 56.400 -0.282 0.000 0.805 198 E CB -0.298 29.467 29.700 0.109 0.000 0.744 198 E HN 0.545 nan 8.360 nan 0.000 0.451 199 A N 0.470 123.255 122.820 -0.059 0.000 1.902 199 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 199 A C 2.516 180.060 177.584 -0.067 0.000 1.181 199 A CA 1.450 53.469 52.037 -0.030 0.000 0.623 199 A CB -1.016 17.976 19.000 -0.013 0.000 0.818 199 A HN 0.555 nan 8.150 nan 0.000 0.443 200 C N -2.190 117.030 119.300 -0.134 0.000 2.398 200 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 200 C C 2.492 177.242 174.990 -0.400 0.000 1.222 200 C CA 1.221 60.088 59.018 -0.253 0.000 1.746 200 C CB -1.649 25.907 27.740 -0.307 0.000 2.039 200 C HN 0.719 nan 8.230 nan 0.000 0.470 201 Y N 0.037 120.173 120.300 -0.274 0.000 2.475 201 Y HA 0.118 4.668 4.550 -0.000 0.000 0.289 201 Y C 2.205 178.042 175.900 -0.105 0.000 1.121 201 Y CA 0.654 58.614 58.100 -0.235 0.000 1.257 201 Y CB -0.396 37.778 38.460 -0.478 0.000 1.026 201 Y HN 0.272 nan 8.280 nan 0.000 0.555 202 I N -1.129 119.455 120.570 0.024 0.000 2.208 202 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 202 I C 2.403 178.557 176.117 0.061 0.000 1.097 202 I CA 1.445 62.787 61.300 0.070 0.000 1.363 202 I CB -0.346 37.712 38.000 0.097 0.000 1.051 202 I HN 0.065 nan 8.210 nan 0.000 0.413 203 S N -0.109 115.630 115.700 0.064 0.000 2.383 203 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 203 S C 2.084 176.683 174.600 -0.002 0.000 1.026 203 S CA 0.956 59.213 58.200 0.094 0.000 0.981 203 S CB -0.078 63.237 63.200 0.191 0.000 0.818 203 S HN 0.199 nan 8.310 nan 0.000 0.472 204 V N 1.359 121.242 119.914 -0.051 0.000 2.255 204 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 204 V C 2.257 178.380 176.094 0.048 0.000 1.051 204 V CA 1.649 63.940 62.300 -0.015 0.000 1.018 204 V CB -0.687 31.099 31.823 -0.062 0.000 0.641 204 V HN 0.352 nan 8.190 nan 0.000 0.445 205 V N 0.008 119.952 119.914 0.050 0.000 2.626 205 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 205 V C 2.435 178.457 176.094 -0.120 0.000 1.067 205 V CA 1.980 64.275 62.300 -0.008 0.000 1.081 205 V CB -1.049 30.786 31.823 0.019 0.000 0.686 205 V HN 0.712 nan 8.190 nan 0.000 0.468 206 H N 1.341 120.256 119.070 -0.259 0.000 2.353 206 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 206 H C 2.093 177.201 175.328 -0.367 0.000 1.103 206 H CA 2.254 58.029 56.048 -0.455 0.000 1.293 206 H CB 0.010 29.194 29.762 -0.963 0.000 1.372 206 H HN 0.394 nan 8.280 nan 0.000 0.501 207 N N 0.577 119.253 118.700 -0.040 0.000 2.216 207 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 207 N C 2.394 177.976 175.510 0.120 0.000 1.017 207 N CA 0.912 54.037 53.050 0.125 0.000 0.861 207 N CB -0.231 38.397 38.487 0.236 0.000 0.986 207 N HN 0.420 nan 8.380 nan 0.000 0.428 208 I N 0.890 121.474 120.570 0.023 0.000 2.099 208 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 208 I C 2.545 178.483 176.117 -0.298 0.000 1.066 208 I CA 1.088 62.286 61.300 -0.170 0.000 1.324 208 I CB -0.281 37.653 38.000 -0.111 0.000 1.037 208 I HN 0.114 nan 8.210 nan 0.000 0.401 209 R N 1.099 121.407 120.500 -0.321 0.000 2.119 209 R HA -0.256 4.084 4.340 -0.000 0.000 0.246 209 R C 2.297 178.419 176.300 -0.297 0.000 1.146 209 R CA 2.073 57.968 56.100 -0.342 0.000 0.962 209 R CB -0.307 29.762 30.300 -0.386 0.000 0.863 209 R HN 0.434 nan 8.270 nan 0.000 0.442 210 A N 0.093 122.722 122.820 -0.319 0.000 1.898 210 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 210 A C 2.173 179.695 177.584 -0.103 0.000 1.181 210 A CA 1.698 53.608 52.037 -0.212 0.000 0.620 210 A CB -0.698 18.191 19.000 -0.186 0.000 0.819 210 A HN 0.625 nan 8.150 nan 0.000 0.442 211 S N 0.569 116.185 115.700 -0.139 0.000 2.370 211 S HA -0.078 4.391 4.470 -0.000 0.000 0.226 211 S C 2.063 176.643 174.600 -0.034 0.000 1.033 211 S CA 1.451 59.554 58.200 -0.162 0.000 1.011 211 S CB -0.829 61.992 63.200 -0.632 0.000 0.852 211 S HN 1.014 nan 8.310 nan 0.000 0.457 212 A N 1.617 124.350 122.820 -0.145 0.000 2.076 212 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 212 A C 2.187 179.849 177.584 0.130 0.000 1.160 212 A CA 1.619 53.633 52.037 -0.038 0.000 0.653 212 A CB -0.535 18.384 19.000 -0.137 0.000 0.801 212 A HN 0.641 nan 8.150 nan 0.000 0.455 213 K N -1.049 119.364 120.400 0.022 0.000 2.361 213 K HA 0.172 4.492 4.320 -0.000 0.000 0.196 213 K C 0.876 177.489 176.600 0.021 0.000 1.039 213 K CA 0.237 56.507 56.287 -0.029 0.000 1.001 213 K CB 0.179 32.622 32.500 -0.094 0.000 0.795 213 K HN 0.320 nan 8.250 nan 0.000 0.495 214 I N 0.584 121.185 120.570 0.052 0.000 3.728 214 I HA 0.112 4.282 4.170 -0.000 0.000 0.307 214 I C -0.325 175.822 176.117 0.049 0.000 1.276 214 I CA 0.268 61.541 61.300 -0.044 0.000 1.285 214 I CB -0.181 37.669 38.000 -0.251 0.000 1.038 214 I HN -0.001 nan 8.210 nan 0.000 0.445 215 L N 0.676 122.028 121.223 0.215 0.000 2.482 215 L HA 0.526 4.866 4.340 -0.000 0.000 0.263 215 L C -2.596 174.273 176.870 -0.002 0.000 0.957 215 L CA -1.866 53.010 54.840 0.060 0.000 0.836 215 L CB 2.131 44.118 42.059 -0.120 0.000 1.324 215 L HN -0.235 nan 8.230 nan 0.000 0.406 216 P HA 0.159 nan 4.420 nan 0.000 0.269 216 P C 0.093 177.336 177.300 -0.095 0.000 1.209 216 P CA 0.092 62.918 63.100 -0.456 0.000 0.776 216 P CB 0.737 32.257 31.700 -0.300 0.000 0.876 217 A N 2.999 125.777 122.820 -0.070 0.000 1.927 217 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 217 A C 2.314 180.061 177.584 0.271 0.000 1.185 217 A CA 2.611 54.747 52.037 0.165 0.000 0.639 217 A CB -1.897 16.885 19.000 -0.363 0.000 0.820 217 A HN 0.625 nan 8.150 nan 0.000 0.451 218 S N -0.471 115.261 115.700 0.054 0.000 2.423 218 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 218 S C 1.974 176.591 174.600 0.029 0.000 1.028 218 S CA 2.046 60.277 58.200 0.053 0.000 1.000 218 S CB -0.698 62.488 63.200 -0.025 0.000 0.797 218 S HN 0.477 nan 8.310 nan 0.000 0.487 219 S N 0.411 116.055 115.700 -0.093 0.000 2.402 219 S HA 0.156 4.626 4.470 -0.000 0.000 0.229 219 S C 1.049 175.427 174.600 -0.370 0.000 1.021 219 S CA 1.106 59.115 58.200 -0.318 0.000 0.974 219 S CB -0.433 62.395 63.200 -0.619 0.000 0.800 219 S HN 0.690 nan 8.310 nan 0.000 0.484 220 F N -0.092 119.846 119.950 -0.020 0.000 2.776 220 F HA 0.385 4.912 4.527 -0.000 0.000 0.300 220 F C 0.167 175.559 175.800 -0.681 0.000 1.116 220 F CA -0.041 57.786 58.000 -0.288 0.000 1.375 220 F CB 0.167 39.043 39.000 -0.208 0.000 1.109 220 F HN 0.037 nan 8.300 nan 0.000 0.585 221 F N -0.844 119.192 119.950 0.143 0.000 2.664 221 F HA 0.339 4.866 4.527 -0.000 0.000 0.317 221 F C 0.308 176.125 175.800 0.029 0.000 1.108 221 F CA -1.865 56.182 58.000 0.078 0.000 0.957 221 F CB 0.728 39.791 39.000 0.106 0.000 1.365 221 F HN -0.219 nan 8.300 nan 0.000 0.475 222 E N 0.000 120.325 120.200 0.209 0.000 2.725 222 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 222 E CA 0.000 56.455 56.400 0.092 0.000 0.976 222 E CB 0.000 29.740 29.700 0.067 0.000 0.812 222 E HN 0.000 nan 8.360 nan 0.000 0.440