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 3krd_1_F DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.604 174.600 0.007 0.000 1.055 8 S CA 0.000 58.203 58.200 0.005 0.000 1.107 8 S CB 0.000 63.205 63.200 0.008 0.000 0.593 9 P HA -0.151 nan 4.420 nan 0.000 0.216 9 P C 1.181 178.493 177.300 0.020 0.000 1.167 9 P CA 1.619 64.726 63.100 0.011 0.000 0.914 9 P CB 0.130 31.838 31.700 0.014 0.000 0.793 10 E N -1.142 119.072 120.200 0.024 0.000 2.106 10 E HA -0.240 4.110 4.350 0.000 0.000 0.192 10 E C 2.202 178.823 176.600 0.035 0.000 0.984 10 E CA 1.015 57.435 56.400 0.034 0.000 0.806 10 E CB -0.287 29.432 29.700 0.031 0.000 0.750 10 E HN 0.227 nan 8.360 nan 0.000 0.458 11 Q N 0.450 120.264 119.800 0.024 0.000 2.079 11 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 11 Q C 1.919 177.929 176.000 0.018 0.000 0.974 11 Q CA 1.799 57.614 55.803 0.021 0.000 0.840 11 Q CB -0.236 28.510 28.738 0.014 0.000 0.898 11 Q HN 0.227 nan 8.270 nan 0.000 0.430 12 A N 0.700 123.525 122.820 0.008 0.000 1.877 12 A HA -0.186 4.134 4.320 0.000 0.000 0.216 12 A C 2.158 179.735 177.584 -0.012 0.000 1.186 12 A CA 1.727 53.757 52.037 -0.011 0.000 0.620 12 A CB -0.734 18.253 19.000 -0.022 0.000 0.822 12 A HN 0.643 nan 8.150 nan 0.000 0.443 13 M N -1.235 118.376 119.600 0.020 0.000 2.460 13 M HA -0.049 4.431 4.480 0.000 0.000 0.263 13 M C 2.053 178.432 176.300 0.131 0.000 1.071 13 M CA 1.292 56.635 55.300 0.072 0.000 1.096 13 M CB -0.070 32.604 32.600 0.124 0.000 1.408 13 M HN 0.425 nan 8.290 nan 0.000 0.463 14 R N 0.192 120.743 120.500 0.084 0.000 2.057 14 R HA -0.103 4.237 4.340 0.000 0.000 0.229 14 R C 1.903 178.248 176.300 0.075 0.000 1.136 14 R CA 2.058 58.209 56.100 0.085 0.000 0.952 14 R CB -0.143 30.189 30.300 0.053 0.000 0.848 14 R HN 0.516 nan 8.270 nan 0.000 0.430 15 E N -0.098 120.125 120.200 0.038 0.000 2.072 15 E HA -0.193 4.157 4.350 0.000 0.000 0.191 15 E C 2.168 178.776 176.600 0.014 0.000 0.985 15 E CA 0.963 57.374 56.400 0.018 0.000 0.801 15 E CB -0.094 29.605 29.700 -0.001 0.000 0.750 15 E HN 0.288 nan 8.360 nan 0.000 0.452 16 R N 0.785 121.281 120.500 -0.007 0.000 2.096 16 R HA -0.143 4.197 4.340 0.000 0.000 0.240 16 R C 2.643 179.014 176.300 0.117 0.000 1.139 16 R CA 1.570 57.641 56.100 -0.050 0.000 0.952 16 R CB -0.490 29.608 30.300 -0.337 0.000 0.854 16 R HN 0.043 nan 8.270 nan 0.000 0.436 17 S N 0.161 116.034 115.700 0.289 0.000 2.419 17 S HA -0.166 4.304 4.470 0.000 0.000 0.233 17 S C 1.786 176.373 174.600 -0.022 0.000 1.016 17 S CA 1.388 59.773 58.200 0.309 0.000 0.974 17 S CB -0.015 63.438 63.200 0.421 0.000 0.786 17 S HN 0.211 nan 8.310 nan 0.000 0.492 18 E N 1.217 121.425 120.200 0.015 0.000 2.042 18 E HA 0.079 4.429 4.350 0.000 0.000 0.189 18 E C 1.976 178.540 176.600 -0.060 0.000 0.974 18 E CA 0.858 57.245 56.400 -0.021 0.000 0.806 18 E CB -0.659 29.046 29.700 0.009 0.000 0.769 18 E HN 0.528 nan 8.360 nan 0.000 0.451 19 L N -0.124 121.073 121.223 -0.043 0.000 2.043 19 L HA -0.248 4.092 4.340 0.000 0.000 0.212 19 L C 2.108 178.932 176.870 -0.076 0.000 1.075 19 L CA 1.897 56.711 54.840 -0.044 0.000 0.752 19 L CB -0.325 41.717 42.059 -0.029 0.000 0.891 19 L HN 0.231 nan 8.230 nan 0.000 0.432 20 A N -0.322 122.413 122.820 -0.141 0.000 1.872 20 A HA -0.218 4.102 4.320 0.000 0.000 0.214 20 A C 2.421 179.829 177.584 -0.293 0.000 1.187 20 A CA 1.471 53.364 52.037 -0.240 0.000 0.614 20 A CB -0.646 18.077 19.000 -0.461 0.000 0.826 20 A HN 0.456 nan 8.150 nan 0.000 0.442 21 R N 0.106 120.386 120.500 -0.367 0.000 2.105 21 R HA -0.155 4.185 4.340 0.000 0.000 0.239 21 R C 2.048 178.299 176.300 -0.081 0.000 1.135 21 R CA 1.788 57.768 56.100 -0.200 0.000 0.967 21 R CB -0.209 30.022 30.300 -0.114 0.000 0.861 21 R HN 0.564 nan 8.270 nan 0.000 0.442 22 K N -1.097 119.262 120.400 -0.068 0.000 2.057 22 K HA -0.075 4.245 4.320 0.000 0.000 0.207 22 K C 2.107 178.695 176.600 -0.021 0.000 1.049 22 K CA 1.337 57.605 56.287 -0.031 0.000 0.931 22 K CB -0.297 32.188 32.500 -0.025 0.000 0.714 22 K HN 0.283 nan 8.250 nan 0.000 0.440 23 G N 1.848 110.631 108.800 -0.028 0.000 2.418 23 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 23 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 23 G C 1.547 176.456 174.900 0.016 0.000 1.158 23 G CA 0.723 45.819 45.100 -0.006 0.000 0.771 23 G HN 0.150 nan 8.290 nan 0.000 0.545 24 I N 1.275 121.852 120.570 0.012 0.000 2.353 24 I HA -0.063 4.107 4.170 0.000 0.000 0.248 24 I C 3.224 179.362 176.117 0.034 0.000 1.119 24 I CA 0.789 62.113 61.300 0.039 0.000 1.417 24 I CB -0.186 37.842 38.000 0.046 0.000 1.078 24 I HN 0.215 nan 8.210 nan 0.000 0.421 25 A N 0.929 123.760 122.820 0.018 0.000 1.933 25 A HA -0.177 4.143 4.320 0.000 0.000 0.218 25 A C 2.363 179.959 177.584 0.021 0.000 1.175 25 A CA 1.407 53.455 52.037 0.018 0.000 0.628 25 A CB -0.540 18.466 19.000 0.010 0.000 0.814 25 A HN 0.308 nan 8.150 nan 0.000 0.444 26 R N -0.667 119.844 120.500 0.020 0.000 2.316 26 R HA 0.194 4.534 4.340 0.000 0.000 0.202 26 R C 0.771 177.091 176.300 0.032 0.000 1.029 26 R CA 0.351 56.464 56.100 0.021 0.000 1.018 26 R CB -0.221 30.088 30.300 0.016 0.000 0.888 26 R HN 0.524 nan 8.270 nan 0.000 0.471 27 A N 0.977 123.824 122.820 0.045 0.000 2.269 27 A HA 0.336 4.656 4.320 0.000 0.000 0.319 27 A C -0.331 177.286 177.584 0.054 0.000 1.110 27 A CA -0.639 51.436 52.037 0.063 0.000 0.847 27 A CB 0.639 19.698 19.000 0.097 0.000 1.161 27 A HN 0.034 nan 8.150 nan 0.000 0.497 28 K N 0.848 121.285 120.400 0.062 0.000 2.319 28 K HA 0.287 4.607 4.320 0.000 0.000 0.265 28 K C -0.079 176.546 176.600 0.041 0.000 1.000 28 K CA 0.039 56.355 56.287 0.048 0.000 0.943 28 K CB 0.524 33.055 32.500 0.052 0.000 0.950 28 K HN 0.587 nan 8.250 nan 0.000 0.485 29 S N 0.693 116.410 115.700 0.028 0.000 2.632 29 S HA 0.390 4.860 4.470 0.000 0.000 0.271 29 S C -0.218 174.392 174.600 0.016 0.000 1.260 29 S CA -0.893 57.319 58.200 0.019 0.000 1.010 29 S CB 1.169 64.379 63.200 0.016 0.000 0.965 29 S HN 0.331 nan 8.310 nan 0.000 0.534 30 V N 1.715 121.634 119.914 0.010 0.000 2.841 30 V HA 0.655 4.775 4.120 0.000 0.000 0.310 30 V C -0.750 175.366 176.094 0.036 0.000 1.090 30 V CA -0.700 61.611 62.300 0.019 0.000 0.930 30 V CB 1.927 33.742 31.823 -0.013 0.000 1.014 30 V HN 0.614 nan 8.190 nan 0.000 0.425 31 V N 2.013 121.963 119.914 0.060 0.000 2.789 31 V HA 0.910 5.030 4.120 0.000 0.000 0.311 31 V C -0.180 175.960 176.094 0.076 0.000 1.073 31 V CA -0.377 61.956 62.300 0.056 0.000 0.921 31 V CB 2.116 33.947 31.823 0.012 0.000 1.009 31 V HN 1.151 nan 8.190 nan 0.000 0.426 32 A N 5.729 128.575 122.820 0.043 0.000 2.343 32 A HA 0.986 5.306 4.320 0.000 0.000 0.308 32 A C -1.123 176.419 177.584 -0.071 0.000 1.092 32 A CA -0.480 51.497 52.037 -0.100 0.000 0.751 32 A CB 1.195 20.111 19.000 -0.139 0.000 1.203 32 A HN 0.967 nan 8.150 nan 0.000 0.452 33 L N 0.301 121.470 121.223 -0.091 0.000 2.409 33 L HA 0.938 5.278 4.340 0.000 0.000 0.262 33 L C 0.159 177.092 176.870 0.105 0.000 0.992 33 L CA -1.104 53.763 54.840 0.045 0.000 0.817 33 L CB 1.944 44.109 42.059 0.176 0.000 1.350 33 L HN 0.688 nan 8.230 nan 0.000 0.411 34 A N 1.842 124.755 122.820 0.154 0.000 2.450 34 A HA 0.587 4.907 4.320 0.000 0.000 0.255 34 A C -0.819 176.985 177.584 0.368 0.000 1.096 34 A CA 0.066 52.218 52.037 0.192 0.000 0.778 34 A CB -0.152 18.927 19.000 0.131 0.000 1.031 34 A HN 0.882 nan 8.150 nan 0.000 0.494 35 Y N -0.682 119.679 120.300 0.101 0.000 2.644 35 Y HA 0.619 5.168 4.550 -0.000 0.000 0.338 35 Y C 0.813 176.736 175.900 0.039 0.000 1.119 35 Y CA -0.450 57.694 58.100 0.072 0.000 1.060 35 Y CB 1.089 39.575 38.460 0.043 0.000 1.294 35 Y HN 0.631 nan 8.280 nan 0.000 0.472 36 A N 1.093 123.839 122.820 -0.123 0.000 1.978 36 A HA 0.023 4.343 4.320 0.000 0.000 0.220 36 A C 1.823 179.148 177.584 -0.432 0.000 1.170 36 A CA 1.814 53.732 52.037 -0.198 0.000 0.636 36 A CB -1.504 17.462 19.000 -0.057 0.000 0.810 36 A HN 1.243 nan 8.150 nan 0.000 0.448 37 G N -2.266 105.944 108.800 -0.982 0.000 3.042 37 G HA2 0.457 4.417 3.960 0.000 0.000 0.212 37 G HA3 0.457 4.417 3.960 0.000 0.000 0.212 37 G C 0.705 175.112 174.900 -0.821 0.000 1.166 37 G CA 0.743 45.350 45.100 -0.822 0.000 0.767 37 G HN 1.422 nan 8.290 nan 0.000 0.546 38 G N -1.386 106.847 108.800 -0.944 0.000 2.295 38 G HA2 0.190 4.150 3.960 0.000 0.000 0.155 38 G HA3 0.190 4.150 3.960 0.000 0.000 0.155 38 G C -1.440 173.397 174.900 -0.105 0.000 1.307 38 G CA -0.050 44.848 45.100 -0.337 0.000 1.140 38 G HN 0.553 nan 8.290 nan 0.000 0.470 39 V N 0.618 120.602 119.914 0.117 0.000 2.715 39 V HA 0.804 4.924 4.120 0.000 0.000 0.310 39 V C -0.486 175.659 176.094 0.086 0.000 1.054 39 V CA -0.601 61.752 62.300 0.088 0.000 0.928 39 V CB 1.652 33.404 31.823 -0.119 0.000 1.007 39 V HN 0.925 nan 8.190 nan 0.000 0.437 40 L N 3.646 124.814 121.223 -0.091 0.000 2.362 40 L HA 0.705 5.045 4.340 0.000 0.000 0.275 40 L C -1.546 175.140 176.870 -0.308 0.000 0.998 40 L CA 0.030 54.767 54.840 -0.171 0.000 0.820 40 L CB 1.500 43.427 42.059 -0.220 0.000 1.270 40 L HN 0.480 nan 8.230 nan 0.000 0.415 41 F N 4.537 124.507 119.950 0.033 0.000 2.467 41 F HA 0.701 5.228 4.527 0.000 0.000 0.336 41 F C -0.464 175.345 175.800 0.014 0.000 1.123 41 F CA -0.673 57.353 58.000 0.043 0.000 0.964 41 F CB 2.106 41.161 39.000 0.093 0.000 1.136 41 F HN 0.070 nan 8.300 nan 0.000 0.447 42 V N 2.836 122.863 119.914 0.188 0.000 2.612 42 V HA 0.850 4.970 4.120 0.000 0.000 0.301 42 V C -0.781 175.366 176.094 0.088 0.000 1.059 42 V CA -0.837 61.524 62.300 0.100 0.000 0.886 42 V CB 1.612 33.457 31.823 0.038 0.000 1.007 42 V HN 0.901 nan 8.190 nan 0.000 0.426 43 A N 3.144 126.009 122.820 0.076 0.000 2.435 43 A HA 0.806 5.126 4.320 0.000 0.000 0.304 43 A C -0.593 177.019 177.584 0.046 0.000 1.064 43 A CA -0.668 51.403 52.037 0.057 0.000 0.727 43 A CB 1.611 20.646 19.000 0.058 0.000 1.284 43 A HN 0.879 nan 8.150 nan 0.000 0.415 44 E N 1.666 121.888 120.200 0.038 0.000 2.129 44 E HA 0.280 4.630 4.350 0.000 0.000 0.283 44 E C -0.912 175.713 176.600 0.042 0.000 1.080 44 E CA -0.180 56.239 56.400 0.033 0.000 0.867 44 E CB 0.299 30.015 29.700 0.026 0.000 1.056 44 E HN 0.484 nan 8.360 nan 0.000 0.404 45 N N 6.071 124.796 118.700 0.041 0.000 2.558 45 N HA 0.202 4.942 4.740 0.000 0.000 0.285 45 N C -2.238 173.290 175.510 0.030 0.000 1.112 45 N CA -1.940 51.138 53.050 0.046 0.000 0.857 45 N CB 1.762 40.288 38.487 0.065 0.000 1.376 45 N HN 0.269 nan 8.380 nan 0.000 0.526 46 P HA -0.055 nan 4.420 nan 0.000 0.217 46 P C 0.410 177.712 177.300 0.003 0.000 1.150 46 P CA 0.550 63.655 63.100 0.009 0.000 0.832 46 P CB 0.314 32.016 31.700 0.003 0.000 0.787 47 S N 0.022 115.721 115.700 -0.002 0.000 2.537 47 S HA 0.041 4.511 4.470 0.000 0.000 0.286 47 S C 1.639 176.239 174.600 -0.001 0.000 1.299 47 S CA -0.457 57.732 58.200 -0.018 0.000 1.067 47 S CB 0.244 63.414 63.200 -0.051 0.000 0.864 47 S HN 0.096 nan 8.310 nan 0.000 0.494 48 R N 3.092 123.589 120.500 -0.005 0.000 2.073 48 R HA 0.025 4.365 4.340 0.000 0.000 0.229 48 R C 1.672 177.980 176.300 0.013 0.000 1.120 48 R CA 1.281 57.385 56.100 0.006 0.000 0.967 48 R CB -0.470 29.830 30.300 0.001 0.000 0.862 48 R HN 0.456 nan 8.270 nan 0.000 0.436 49 S N 0.294 115.991 115.700 -0.004 0.000 2.505 49 S HA 0.282 4.752 4.470 0.000 0.000 0.216 49 S C 0.444 175.050 174.600 0.009 0.000 1.018 49 S CA -0.368 57.835 58.200 0.006 0.000 0.911 49 S CB 0.370 63.566 63.200 -0.007 0.000 0.818 49 S HN 0.051 nan 8.310 nan 0.000 0.497 50 L N 2.305 123.503 121.223 -0.042 0.000 2.292 50 L HA 0.459 4.799 4.340 0.000 0.000 0.284 50 L C -0.204 176.739 176.870 0.122 0.000 1.065 50 L CA -0.241 54.552 54.840 -0.079 0.000 0.806 50 L CB 1.014 42.799 42.059 -0.457 0.000 1.175 50 L HN 0.065 nan 8.230 nan 0.000 0.431 51 Q N 2.242 122.237 119.800 0.326 0.000 2.337 51 Q HA 0.327 4.667 4.340 0.000 0.000 0.266 51 Q C -0.122 176.143 176.000 0.443 0.000 1.023 51 Q CA -0.661 55.329 55.803 0.312 0.000 0.829 51 Q CB 2.558 31.430 28.738 0.222 0.000 1.306 51 Q HN 0.452 nan 8.270 nan 0.000 0.449 52 K N 1.434 122.009 120.400 0.291 0.000 2.354 52 K HA 0.280 4.600 4.320 0.000 0.000 0.194 52 K C 0.088 176.708 176.600 0.033 0.000 1.038 52 K CA 0.494 56.867 56.287 0.143 0.000 1.052 52 K CB 0.768 33.281 32.500 0.021 0.000 0.861 52 K HN 0.467 nan 8.250 nan 0.000 0.535 53 I N 0.739 121.363 120.570 0.090 0.000 2.465 53 I HA 0.197 4.367 4.170 0.000 0.000 0.291 53 I C -0.534 175.633 176.117 0.083 0.000 1.014 53 I CA -0.721 60.583 61.300 0.007 0.000 1.093 53 I CB 2.072 40.079 38.000 0.012 0.000 1.267 53 I HN -0.124 nan 8.210 nan 0.000 0.431 54 S N 4.324 119.997 115.700 -0.046 0.000 2.570 54 S HA 0.319 4.789 4.470 0.000 0.000 0.270 54 S C -1.128 173.018 174.600 -0.757 0.000 1.149 54 S CA -0.711 57.285 58.200 -0.339 0.000 0.837 54 S CB 1.881 64.971 63.200 -0.183 0.000 1.124 54 S HN 0.698 nan 8.310 nan 0.000 0.465 55 E N 2.209 121.699 120.200 -1.183 0.000 2.366 55 E HA 0.357 4.707 4.350 0.000 0.000 0.266 55 E C -0.038 176.391 176.600 -0.284 0.000 1.051 55 E CA -0.377 55.513 56.400 -0.849 0.000 0.884 55 E CB 0.622 29.909 29.700 -0.688 0.000 1.006 55 E HN 0.671 nan 8.360 nan 0.000 0.417 56 L N 2.881 124.071 121.223 -0.055 0.000 2.519 56 L HA 0.278 4.618 4.340 0.000 0.000 0.194 56 L C -0.003 176.999 176.870 0.219 0.000 1.072 56 L CA -0.042 54.844 54.840 0.078 0.000 0.845 56 L CB 0.440 42.606 42.059 0.179 0.000 1.138 56 L HN 0.605 nan 8.230 nan 0.000 0.487 57 Y N -0.710 119.621 120.300 0.051 0.000 2.829 57 Y HA 0.152 4.702 4.550 -0.000 0.000 0.322 57 Y C 0.475 176.429 175.900 0.089 0.000 1.357 57 Y CA -1.072 57.070 58.100 0.070 0.000 1.081 57 Y CB 0.742 39.257 38.460 0.092 0.000 1.339 57 Y HN -0.067 nan 8.280 nan 0.000 0.469 58 D N 0.332 120.609 120.400 -0.204 0.000 2.192 58 D HA -0.195 4.445 4.640 0.000 0.000 0.189 58 D C 0.920 177.268 176.300 0.079 0.000 1.007 58 D CA 1.937 55.902 54.000 -0.058 0.000 0.859 58 D CB 0.146 40.938 40.800 -0.013 0.000 0.936 58 D HN 0.329 nan 8.370 nan 0.000 0.447 59 R N -0.443 120.129 120.500 0.120 0.000 2.596 59 R HA 0.282 4.622 4.340 0.000 0.000 0.369 59 R C -0.497 175.899 176.300 0.159 0.000 1.042 59 R CA -0.137 56.010 56.100 0.078 0.000 1.120 59 R CB 0.805 31.030 30.300 -0.124 0.000 1.353 59 R HN 0.020 nan 8.270 nan 0.000 0.564 60 V N 0.414 120.463 119.914 0.225 0.000 2.448 60 V HA 0.705 4.825 4.120 0.000 0.000 0.295 60 V C 0.476 176.735 176.094 0.275 0.000 1.025 60 V CA -0.915 61.540 62.300 0.258 0.000 0.859 60 V CB 1.850 33.829 31.823 0.260 0.000 0.988 60 V HN 0.297 nan 8.190 nan 0.000 0.431 61 G N 2.673 111.683 108.800 0.350 0.000 2.537 61 G HA2 0.765 4.725 3.960 0.000 0.000 0.323 61 G HA3 0.765 4.725 3.960 0.000 0.000 0.323 61 G C -1.686 173.370 174.900 0.260 0.000 1.207 61 G CA -0.569 44.729 45.100 0.330 0.000 0.976 61 G HN 0.575 nan 8.290 nan 0.000 0.487 62 F N 0.379 120.199 119.950 -0.216 0.000 2.569 62 F HA 0.727 5.255 4.527 0.000 0.000 0.312 62 F C -0.388 175.134 175.800 -0.464 0.000 1.109 62 F CA -0.720 57.145 58.000 -0.225 0.000 0.919 62 F CB 2.100 41.023 39.000 -0.129 0.000 1.211 62 F HN 0.783 nan 8.300 nan 0.000 0.446 63 A N 3.916 126.198 122.820 -0.897 0.000 2.515 63 A HA 0.988 5.308 4.320 0.000 0.000 0.298 63 A C -1.761 175.247 177.584 -0.959 0.000 1.059 63 A CA -0.130 51.478 52.037 -0.715 0.000 0.698 63 A CB 1.454 20.272 19.000 -0.304 0.000 1.289 63 A HN 1.686 nan 8.150 nan 0.000 0.404 64 A N 0.079 122.419 122.820 -0.800 0.000 2.609 64 A HA 1.009 5.329 4.320 0.000 0.000 0.291 64 A C -0.565 176.575 177.584 -0.739 0.000 1.096 64 A CA -0.026 51.495 52.037 -0.859 0.000 0.684 64 A CB 1.300 19.633 19.000 -1.112 0.000 1.282 64 A HN 2.609 nan 8.150 nan 0.000 0.412 65 A N -0.356 122.200 122.820 -0.440 0.000 2.475 65 A HA 1.024 5.344 4.320 0.000 0.000 0.301 65 A C 0.298 177.953 177.584 0.119 0.000 1.059 65 A CA 0.301 52.256 52.037 -0.137 0.000 0.710 65 A CB 1.214 20.181 19.000 -0.054 0.000 1.288 65 A HN 2.888 nan 8.150 nan 0.000 0.408 66 G N 0.594 109.571 108.800 0.295 0.000 2.255 66 G HA2 0.094 4.054 3.960 0.000 0.000 0.216 66 G HA3 0.094 4.054 3.960 0.000 0.000 0.216 66 G C -0.599 174.486 174.900 0.309 0.000 1.307 66 G CA -0.348 44.924 45.100 0.286 0.000 1.162 66 G HN 0.817 nan 8.290 nan 0.000 0.494 67 K N 0.697 121.178 120.400 0.134 0.000 2.338 67 K HA 0.404 4.724 4.320 0.000 0.000 0.290 67 K C 1.237 177.616 176.600 -0.368 0.000 1.069 67 K CA -0.297 55.959 56.287 -0.052 0.000 0.941 67 K CB 0.219 32.649 32.500 -0.117 0.000 1.023 67 K HN 0.422 nan 8.250 nan 0.000 0.477 68 F N 5.145 124.746 119.950 -0.581 0.000 2.027 68 F HA -0.374 4.153 4.527 -0.000 0.000 0.297 68 F C 1.901 177.209 175.800 -0.820 0.000 1.129 68 F CA 2.672 60.029 58.000 -1.072 0.000 1.195 68 F CB -0.460 38.265 39.000 -0.458 0.000 0.960 68 F HN 0.822 nan 8.300 nan 0.000 0.485 69 N N -0.359 118.114 118.700 -0.378 0.000 2.184 69 N HA -0.259 4.481 4.740 0.000 0.000 0.190 69 N C 1.446 176.701 175.510 -0.427 0.000 1.011 69 N CA 2.145 54.987 53.050 -0.347 0.000 0.867 69 N CB -0.618 37.790 38.487 -0.131 0.000 0.993 69 N HN 0.618 nan 8.380 nan 0.000 0.433 70 E N -0.614 119.292 120.200 -0.489 0.000 2.076 70 E HA -0.091 4.259 4.350 0.000 0.000 0.190 70 E C 1.552 178.080 176.600 -0.121 0.000 0.979 70 E CA 1.166 57.254 56.400 -0.520 0.000 0.807 70 E CB -0.274 28.865 29.700 -0.935 0.000 0.761 70 E HN 0.711 nan 8.360 nan 0.000 0.454 71 F N 1.002 120.904 119.950 -0.081 0.000 2.558 71 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 71 F C 1.520 177.307 175.800 -0.022 0.000 1.119 71 F CA 0.747 58.777 58.000 0.051 0.000 1.451 71 F CB -0.437 38.616 39.000 0.087 0.000 1.091 71 F HN -0.137 nan 8.300 nan 0.000 0.563 72 D N 0.306 120.542 120.400 -0.273 0.000 2.194 72 D HA -0.164 4.476 4.640 0.000 0.000 0.204 72 D C 1.992 178.206 176.300 -0.143 0.000 0.964 72 D CA 1.030 54.839 54.000 -0.319 0.000 0.846 72 D CB -0.312 39.990 40.800 -0.830 0.000 0.962 72 D HN 0.172 nan 8.370 nan 0.000 0.490 73 N N -0.036 118.613 118.700 -0.085 0.000 2.084 73 N HA -0.110 4.630 4.740 0.000 0.000 0.190 73 N C 1.995 177.572 175.510 0.111 0.000 1.030 73 N CA 0.838 53.911 53.050 0.038 0.000 0.849 73 N CB -0.129 38.442 38.487 0.141 0.000 1.012 73 N HN 0.296 nan 8.380 nan 0.000 0.423 74 L N 0.850 122.203 121.223 0.216 0.000 2.083 74 L HA -0.102 4.238 4.340 0.000 0.000 0.209 74 L C 2.719 179.722 176.870 0.222 0.000 1.083 74 L CA 0.794 55.821 54.840 0.312 0.000 0.752 74 L CB -0.385 41.912 42.059 0.397 0.000 0.899 74 L HN 0.182 nan 8.230 nan 0.000 0.433 75 R N 0.624 121.066 120.500 -0.097 0.000 2.073 75 R HA -0.175 4.165 4.340 0.000 0.000 0.234 75 R C 2.466 178.619 176.300 -0.245 0.000 1.134 75 R CA 1.502 57.251 56.100 -0.585 0.000 0.952 75 R CB -0.083 29.707 30.300 -0.849 0.000 0.850 75 R HN 0.287 nan 8.270 nan 0.000 0.433 76 R N -0.686 119.740 120.500 -0.122 0.000 2.073 76 R HA -0.090 4.250 4.340 0.000 0.000 0.234 76 R C 2.406 178.695 176.300 -0.017 0.000 1.134 76 R CA 1.446 57.509 56.100 -0.062 0.000 0.952 76 R CB -0.611 29.666 30.300 -0.038 0.000 0.850 76 R HN 0.402 nan 8.270 nan 0.000 0.433 77 G N -0.068 108.743 108.800 0.018 0.000 2.432 77 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 77 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 77 G C 1.439 176.340 174.900 0.002 0.000 1.135 77 G CA 0.871 45.986 45.100 0.025 0.000 0.767 77 G HN 0.471 nan 8.290 nan 0.000 0.550 78 G N 0.920 109.716 108.800 -0.007 0.000 2.394 78 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 78 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 78 G C 1.745 176.669 174.900 0.040 0.000 1.165 78 G CA 0.636 45.697 45.100 -0.066 0.000 0.784 78 G HN 0.434 nan 8.290 nan 0.000 0.535 79 I N 0.265 120.844 120.570 0.016 0.000 2.286 79 I HA -0.179 3.991 4.170 0.000 0.000 0.248 79 I C 2.817 178.967 176.117 0.056 0.000 1.115 79 I CA 1.278 62.601 61.300 0.039 0.000 1.392 79 I CB -0.134 37.860 38.000 -0.010 0.000 1.065 79 I HN 0.187 nan 8.210 nan 0.000 0.418 80 Q N 1.166 120.990 119.800 0.039 0.000 2.030 80 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 80 Q C 2.099 178.120 176.000 0.034 0.000 0.986 80 Q CA 2.093 57.914 55.803 0.031 0.000 0.843 80 Q CB -0.649 28.106 28.738 0.029 0.000 0.904 80 Q HN 0.481 nan 8.270 nan 0.000 0.420 81 F N 0.221 120.124 119.950 -0.078 0.000 2.095 81 F HA -0.150 4.377 4.527 0.000 0.000 0.298 81 F C 1.932 177.669 175.800 -0.105 0.000 1.104 81 F CA 1.827 59.768 58.000 -0.099 0.000 1.232 81 F CB -0.687 38.215 39.000 -0.164 0.000 0.987 81 F HN 0.165 nan 8.300 nan 0.000 0.475 82 A N 0.123 122.952 122.820 0.014 0.000 1.858 82 A HA -0.206 4.114 4.320 0.000 0.000 0.216 82 A C 2.018 179.446 177.584 -0.259 0.000 1.190 82 A CA 2.014 53.934 52.037 -0.195 0.000 0.617 82 A CB -1.149 17.821 19.000 -0.050 0.000 0.827 82 A HN 0.457 nan 8.150 nan 0.000 0.443 83 D N -0.660 119.751 120.400 0.018 0.000 2.149 83 D HA -0.096 4.544 4.640 0.000 0.000 0.198 83 D C 2.025 178.346 176.300 0.035 0.000 0.990 83 D CA 1.825 55.906 54.000 0.135 0.000 0.839 83 D CB -0.620 40.250 40.800 0.117 0.000 0.948 83 D HN 0.408 nan 8.370 nan 0.000 0.460 84 T N 0.997 115.508 114.554 -0.072 0.000 2.708 84 T HA -0.106 4.244 4.350 0.000 0.000 0.266 84 T C 1.958 176.601 174.700 -0.096 0.000 1.037 84 T CA 0.756 62.811 62.100 -0.076 0.000 1.146 84 T CB 0.146 68.932 68.868 -0.136 0.000 0.865 84 T HN 0.005 nan 8.240 nan 0.000 0.435 85 R N 0.770 121.107 120.500 -0.272 0.000 2.073 85 R HA 0.011 4.351 4.340 0.000 0.000 0.234 85 R C 2.807 179.098 176.300 -0.014 0.000 1.134 85 R CA 1.541 57.530 56.100 -0.185 0.000 0.952 85 R CB -1.373 28.671 30.300 -0.426 0.000 0.850 85 R HN 0.504 nan 8.270 nan 0.000 0.433 86 G N -0.508 108.242 108.800 -0.083 0.000 2.442 86 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 86 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 86 G C 1.444 176.428 174.900 0.141 0.000 1.141 86 G CA 0.709 45.850 45.100 0.069 0.000 0.763 86 G HN 0.370 nan 8.290 nan 0.000 0.554 87 Y N 1.730 122.035 120.300 0.008 0.000 2.243 87 Y HA 0.225 4.775 4.550 -0.000 0.000 0.293 87 Y C 2.883 178.727 175.900 -0.093 0.000 1.124 87 Y CA 0.946 59.034 58.100 -0.020 0.000 1.159 87 Y CB -0.350 38.092 38.460 -0.030 0.000 1.008 87 Y HN 0.230 nan 8.280 nan 0.000 0.527 88 A N -0.847 121.866 122.820 -0.178 0.000 1.902 88 A HA -0.120 4.200 4.320 0.000 0.000 0.217 88 A C 1.338 178.501 177.584 -0.702 0.000 1.181 88 A CA 1.986 53.732 52.037 -0.484 0.000 0.623 88 A CB -0.828 17.856 19.000 -0.527 0.000 0.818 88 A HN 0.592 nan 8.150 nan 0.000 0.443 89 Y N -2.022 118.197 120.300 -0.134 0.000 2.917 89 Y HA 0.488 5.038 4.550 0.000 0.000 0.177 89 Y C 0.456 176.301 175.900 -0.092 0.000 0.935 89 Y CA -0.021 58.015 58.100 -0.108 0.000 1.653 89 Y CB 0.133 38.543 38.460 -0.084 0.000 1.223 89 Y HN 0.270 nan 8.280 nan 0.000 0.443 90 D N -1.878 118.612 120.400 0.149 0.000 2.609 90 D HA 0.332 4.972 4.640 0.000 0.000 0.239 90 D C 0.230 176.607 176.300 0.129 0.000 1.229 90 D CA -0.537 53.518 54.000 0.091 0.000 0.808 90 D CB 1.404 42.243 40.800 0.065 0.000 1.448 90 D HN 0.047 nan 8.370 nan 0.000 0.433 91 R N 0.623 121.228 120.500 0.176 0.000 2.083 91 R HA -0.059 4.281 4.340 0.000 0.000 0.237 91 R C 1.574 178.051 176.300 0.295 0.000 1.137 91 R CA 1.049 57.345 56.100 0.327 0.000 0.951 91 R CB -0.122 30.353 30.300 0.291 0.000 0.851 91 R HN 0.331 nan 8.270 nan 0.000 0.434 92 R N 0.626 121.224 120.500 0.164 0.000 2.357 92 R HA -0.063 4.277 4.340 0.000 0.000 0.202 92 R C 0.809 177.161 176.300 0.087 0.000 1.047 92 R CA 0.627 56.788 56.100 0.102 0.000 1.034 92 R CB 0.047 30.315 30.300 -0.053 0.000 0.875 92 R HN 0.314 nan 8.270 nan 0.000 0.473 93 D N -0.173 120.265 120.400 0.064 0.000 2.350 93 D HA 0.006 4.646 4.640 0.000 0.000 0.213 93 D C 0.049 176.337 176.300 -0.020 0.000 1.031 93 D CA 0.402 54.404 54.000 0.002 0.000 0.861 93 D CB 0.584 41.361 40.800 -0.038 0.000 0.926 93 D HN -0.057 nan 8.370 nan 0.000 0.520 94 V N 1.729 121.633 119.914 -0.016 0.000 2.530 94 V HA 0.249 4.369 4.120 0.000 0.000 0.282 94 V C 0.710 176.825 176.094 0.036 0.000 1.048 94 V CA 0.045 62.283 62.300 -0.103 0.000 0.997 94 V CB 1.382 32.911 31.823 -0.490 0.000 0.987 94 V HN 0.159 nan 8.190 nan 0.000 0.477 95 T N 0.936 115.512 114.554 0.037 0.000 2.896 95 T HA 0.539 4.889 4.350 0.000 0.000 0.297 95 T C 1.072 175.806 174.700 0.056 0.000 1.108 95 T CA -0.004 62.141 62.100 0.075 0.000 1.004 95 T CB 1.768 70.672 68.868 0.060 0.000 1.159 95 T HN 0.667 nan 8.240 nan 0.000 0.499 96 G N 0.469 109.323 108.800 0.090 0.000 2.442 96 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 96 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 96 G C 1.397 176.200 174.900 -0.162 0.000 1.141 96 G CA 0.843 45.990 45.100 0.079 0.000 0.763 96 G HN 0.877 nan 8.290 nan 0.000 0.554 97 R N 0.150 120.528 120.500 -0.202 0.000 2.091 97 R HA -0.106 4.234 4.340 0.000 0.000 0.238 97 R C 2.698 178.817 176.300 -0.301 0.000 1.136 97 R CA 1.787 57.629 56.100 -0.430 0.000 0.959 97 R CB -0.321 29.887 30.300 -0.154 0.000 0.856 97 R HN 0.467 nan 8.270 nan 0.000 0.437 98 Q N 0.216 119.929 119.800 -0.145 0.000 2.061 98 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 98 Q C 2.325 178.186 176.000 -0.232 0.000 0.984 98 Q CA 1.706 57.444 55.803 -0.109 0.000 0.846 98 Q CB -0.141 28.628 28.738 0.051 0.000 0.902 98 Q HN 0.368 nan 8.270 nan 0.000 0.421 99 L N 0.188 121.303 121.223 -0.179 0.000 2.046 99 L HA -0.207 4.133 4.340 0.000 0.000 0.208 99 L C 2.532 179.277 176.870 -0.209 0.000 1.077 99 L CA 1.078 55.764 54.840 -0.258 0.000 0.747 99 L CB -0.590 41.459 42.059 -0.018 0.000 0.896 99 L HN 0.221 nan 8.230 nan 0.000 0.432 100 A N -0.012 122.713 122.820 -0.160 0.000 1.883 100 A HA -0.274 4.046 4.320 0.000 0.000 0.217 100 A C 2.169 179.674 177.584 -0.133 0.000 1.186 100 A CA 2.103 54.073 52.037 -0.113 0.000 0.624 100 A CB -0.788 17.931 19.000 -0.469 0.000 0.822 100 A HN 0.470 nan 8.150 nan 0.000 0.444 101 N N 0.326 118.886 118.700 -0.232 0.000 2.061 101 N HA -0.151 4.589 4.740 0.000 0.000 0.193 101 N C 1.715 177.093 175.510 -0.219 0.000 1.030 101 N CA 1.935 54.869 53.050 -0.192 0.000 0.856 101 N CB -0.430 37.944 38.487 -0.189 0.000 1.023 101 N HN 0.217 nan 8.380 nan 0.000 0.424 102 V N 0.430 120.114 119.914 -0.384 0.000 2.343 102 V HA -0.221 3.899 4.120 0.000 0.000 0.247 102 V C 1.913 177.807 176.094 -0.335 0.000 1.051 102 V CA 1.444 63.433 62.300 -0.519 0.000 1.036 102 V CB -0.836 30.334 31.823 -1.088 0.000 0.654 102 V HN 0.253 nan 8.190 nan 0.000 0.451 103 Y N 0.712 120.888 120.300 -0.205 0.000 2.224 103 Y HA -0.140 4.410 4.550 -0.000 0.000 0.289 103 Y C 2.523 178.366 175.900 -0.096 0.000 1.146 103 Y CA 1.005 59.040 58.100 -0.107 0.000 1.182 103 Y CB -1.117 37.318 38.460 -0.042 0.000 0.983 103 Y HN 0.184 nan 8.280 nan 0.000 0.524 104 A N -0.228 122.620 122.820 0.047 0.000 1.883 104 A HA -0.304 4.016 4.320 0.000 0.000 0.217 104 A C 2.247 179.811 177.584 -0.033 0.000 1.186 104 A CA 2.036 54.066 52.037 -0.011 0.000 0.624 104 A CB -0.891 18.084 19.000 -0.042 0.000 0.822 104 A HN 0.530 nan 8.150 nan 0.000 0.444 105 Q N -0.966 118.798 119.800 -0.060 0.000 2.124 105 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 105 Q C 2.050 178.023 176.000 -0.045 0.000 0.977 105 Q CA 1.996 57.763 55.803 -0.059 0.000 0.850 105 Q CB -0.229 28.459 28.738 -0.084 0.000 0.901 105 Q HN 0.656 nan 8.270 nan 0.000 0.429 106 T N 1.366 115.892 114.554 -0.048 0.000 2.701 106 T HA -0.115 4.235 4.350 0.000 0.000 0.263 106 T C 1.853 176.534 174.700 -0.032 0.000 1.040 106 T CA 1.137 63.213 62.100 -0.040 0.000 1.147 106 T CB -0.234 68.620 68.868 -0.023 0.000 0.865 106 T HN 0.227 nan 8.240 nan 0.000 0.426 107 L N 0.746 121.970 121.223 0.003 0.000 2.083 107 L HA 0.002 4.342 4.340 0.000 0.000 0.209 107 L C 2.989 179.882 176.870 0.039 0.000 1.083 107 L CA 1.196 56.040 54.840 0.008 0.000 0.752 107 L CB -0.952 41.129 42.059 0.036 0.000 0.899 107 L HN 0.380 nan 8.230 nan 0.000 0.433 108 G N -0.739 108.067 108.800 0.010 0.000 2.446 108 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 108 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 108 G C 1.564 176.515 174.900 0.084 0.000 1.168 108 G CA 1.437 46.556 45.100 0.031 0.000 0.771 108 G HN 0.290 nan 8.290 nan 0.000 0.551 109 T N 1.265 115.840 114.554 0.034 0.000 2.777 109 T HA -0.025 4.325 4.350 0.000 0.000 0.266 109 T C 2.403 177.120 174.700 0.029 0.000 1.040 109 T CA 0.982 63.097 62.100 0.025 0.000 1.141 109 T CB -0.152 68.712 68.868 -0.008 0.000 0.868 109 T HN 0.256 nan 8.240 nan 0.000 0.444 110 I N 0.314 120.883 120.570 -0.001 0.000 2.163 110 I HA -0.165 4.005 4.170 0.000 0.000 0.243 110 I C 2.142 178.307 176.117 0.080 0.000 1.085 110 I CA 1.426 62.707 61.300 -0.031 0.000 1.347 110 I CB -0.439 37.438 38.000 -0.205 0.000 1.044 110 I HN 0.137 nan 8.210 nan 0.000 0.408 111 F N 1.504 121.461 119.950 0.012 0.000 2.192 111 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 111 F C 2.438 178.267 175.800 0.050 0.000 1.079 111 F CA 1.984 60.024 58.000 0.066 0.000 1.303 111 F CB -0.363 38.685 39.000 0.080 0.000 1.024 111 F HN -0.019 nan 8.300 nan 0.000 0.494 112 T N -0.741 113.882 114.554 0.117 0.000 2.837 112 T HA -0.052 4.298 4.350 0.000 0.000 0.248 112 T C 1.509 176.197 174.700 -0.020 0.000 1.033 112 T CA 1.374 63.494 62.100 0.033 0.000 1.150 112 T CB -0.090 68.828 68.868 0.082 0.000 0.865 112 T HN 0.269 nan 8.240 nan 0.000 0.425 113 E N 0.493 120.692 120.200 -0.002 0.000 2.476 113 E HA 0.164 4.514 4.350 0.000 0.000 0.199 113 E C 0.520 177.113 176.600 -0.011 0.000 1.021 113 E CA -0.031 56.363 56.400 -0.009 0.000 0.907 113 E CB 0.459 30.159 29.700 -0.000 0.000 0.974 113 E HN 0.461 nan 8.360 nan 0.000 0.489 114 Q N 0.120 119.915 119.800 -0.009 0.000 2.227 114 Q HA 0.349 4.689 4.340 0.000 0.000 0.245 114 Q C 0.945 176.946 176.000 0.001 0.000 0.926 114 Q CA -0.135 55.673 55.803 0.009 0.000 0.895 114 Q CB 1.583 30.343 28.738 0.037 0.000 1.230 114 Q HN 0.094 nan 8.270 nan 0.000 0.450 115 A N 2.954 125.783 122.820 0.015 0.000 1.869 115 A HA -0.200 4.120 4.320 0.000 0.000 0.218 115 A C 0.847 178.431 177.584 -0.001 0.000 1.203 115 A CA 1.751 53.791 52.037 0.005 0.000 0.638 115 A CB -0.023 18.986 19.000 0.015 0.000 0.831 115 A HN 0.601 nan 8.150 nan 0.000 0.450 116 K N -0.404 120.016 120.400 0.033 0.000 2.316 116 K HA 0.506 4.826 4.320 0.000 0.000 0.251 116 K C -3.116 173.543 176.600 0.099 0.000 0.934 116 K CA -2.437 53.871 56.287 0.036 0.000 0.802 116 K CB 1.721 34.244 32.500 0.038 0.000 1.171 116 K HN -0.013 nan 8.250 nan 0.000 0.426 117 P HA 0.039 nan 4.420 nan 0.000 0.272 117 P C -1.244 176.258 177.300 0.337 0.000 1.240 117 P CA -0.202 63.022 63.100 0.208 0.000 0.791 117 P CB 0.244 32.063 31.700 0.198 0.000 0.978 118 Y N 0.696 121.100 120.300 0.172 0.000 2.365 118 Y HA 0.111 4.661 4.550 -0.000 0.000 0.340 118 Y C 0.963 176.948 175.900 0.142 0.000 1.016 118 Y CA -0.223 57.958 58.100 0.136 0.000 1.196 118 Y CB 0.084 38.632 38.460 0.148 0.000 1.167 118 Y HN 0.361 nan 8.280 nan 0.000 0.509 119 E N 3.845 124.117 120.200 0.121 0.000 2.148 119 E HA 0.291 4.641 4.350 0.000 0.000 0.308 119 E C -0.654 176.027 176.600 0.135 0.000 1.278 119 E CA -0.271 56.180 56.400 0.084 0.000 1.368 119 E CB -0.081 29.629 29.700 0.018 0.000 1.229 119 E HN 0.388 nan 8.360 nan 0.000 0.494 120 V N -1.638 118.404 119.914 0.214 0.000 3.159 120 V HA 0.599 4.719 4.120 0.000 0.000 0.308 120 V C -0.938 175.260 176.094 0.173 0.000 1.190 120 V CA -1.070 61.364 62.300 0.222 0.000 1.037 120 V CB 2.483 34.487 31.823 0.302 0.000 1.060 120 V HN 0.274 nan 8.190 nan 0.000 0.437 121 E N 1.265 121.510 120.200 0.074 0.000 2.278 121 E HA 0.704 5.054 4.350 0.000 0.000 0.272 121 E C -1.835 174.683 176.600 -0.137 0.000 0.890 121 E CA -0.682 55.721 56.400 0.005 0.000 0.770 121 E CB 2.111 31.823 29.700 0.021 0.000 1.212 121 E HN 0.839 nan 8.360 nan 0.000 0.415 122 L N 2.372 123.481 121.223 -0.189 0.000 2.319 122 L HA 0.728 5.068 4.340 0.000 0.000 0.267 122 L C -0.687 176.009 176.870 -0.290 0.000 1.011 122 L CA -1.242 53.366 54.840 -0.385 0.000 0.818 122 L CB 2.020 43.771 42.059 -0.514 0.000 1.316 122 L HN 0.585 nan 8.230 nan 0.000 0.432 123 C N 2.000 121.077 119.300 -0.372 0.000 2.481 123 C HA 0.760 5.220 4.460 0.000 0.000 0.324 123 C C -0.610 174.344 174.990 -0.059 0.000 1.170 123 C CA -0.351 58.592 59.018 -0.126 0.000 1.361 123 C CB 1.015 28.751 27.740 -0.008 0.000 1.977 123 C HN 0.549 nan 8.230 nan 0.000 0.459 124 V N 5.767 125.757 119.914 0.126 0.000 2.417 124 V HA 0.842 4.962 4.120 0.000 0.000 0.291 124 V C 0.549 176.855 176.094 0.353 0.000 1.024 124 V CA 0.065 62.521 62.300 0.258 0.000 0.861 124 V CB 1.340 33.329 31.823 0.277 0.000 0.985 124 V HN 1.180 nan 8.190 nan 0.000 0.436 125 A N 4.178 127.232 122.820 0.390 0.000 2.413 125 A HA 0.930 5.250 4.320 0.000 0.000 0.307 125 A C -0.722 177.039 177.584 0.296 0.000 1.087 125 A CA -0.631 51.601 52.037 0.325 0.000 0.750 125 A CB 1.865 21.045 19.000 0.301 0.000 1.296 125 A HN 0.833 nan 8.150 nan 0.000 0.423 126 E N 0.416 120.742 120.200 0.210 0.000 2.308 126 E HA 0.578 4.928 4.350 0.000 0.000 0.275 126 E C -1.239 175.416 176.600 0.092 0.000 0.890 126 E CA -0.708 55.792 56.400 0.167 0.000 0.754 126 E CB 2.127 31.933 29.700 0.177 0.000 1.207 126 E HN 0.914 nan 8.360 nan 0.000 0.426 127 V N 0.396 120.346 119.914 0.060 0.000 3.103 127 V HA 0.944 5.064 4.120 0.000 0.000 0.318 127 V C 0.254 176.330 176.094 -0.029 0.000 1.114 127 V CA -0.501 61.809 62.300 0.016 0.000 1.020 127 V CB 1.158 32.996 31.823 0.024 0.000 1.085 127 V HN 0.848 nan 8.190 nan 0.000 0.446 128 A N 0.493 123.301 122.820 -0.021 0.000 2.386 128 A HA 0.404 4.724 4.320 0.000 0.000 0.246 128 A C 0.353 177.916 177.584 -0.035 0.000 1.089 128 A CA -0.233 51.797 52.037 -0.012 0.000 0.790 128 A CB -0.384 18.626 19.000 0.016 0.000 1.042 128 A HN 0.999 nan 8.150 nan 0.000 0.497 129 H N -0.856 118.260 119.070 0.076 0.000 2.607 129 H HA 0.102 4.658 4.556 -0.000 0.000 0.367 129 H C -0.456 174.939 175.328 0.110 0.000 1.181 129 H CA 0.416 56.529 56.048 0.107 0.000 1.402 129 H CB 0.407 30.227 29.762 0.098 0.000 1.474 129 H HN 0.657 nan 8.280 nan 0.000 0.596 130 Y N 0.489 120.884 120.300 0.159 0.000 2.810 130 Y HA -0.014 4.536 4.550 0.000 0.000 0.332 130 Y C 1.486 177.433 175.900 0.078 0.000 1.243 130 Y CA 1.375 59.530 58.100 0.092 0.000 1.537 130 Y CB -0.061 38.446 38.460 0.079 0.000 1.265 130 Y HN 0.959 nan 8.280 nan 0.000 0.572 131 G N 3.607 111.966 108.800 -0.736 0.000 2.228 131 G HA2 -0.369 3.591 3.960 0.000 0.000 0.270 131 G HA3 -0.369 3.591 3.960 0.000 0.000 0.270 131 G C 0.363 175.146 174.900 -0.195 0.000 0.976 131 G CA 0.528 45.309 45.100 -0.531 0.000 0.636 131 G HN 0.764 nan 8.290 nan 0.000 0.542 132 E N 0.084 120.233 120.200 -0.084 0.000 2.314 132 E HA 0.573 4.923 4.350 0.000 0.000 0.262 132 E C -0.214 176.371 176.600 -0.025 0.000 1.093 132 E CA 0.149 56.543 56.400 -0.010 0.000 0.908 132 E CB 0.843 30.593 29.700 0.083 0.000 1.091 132 E HN 0.108 nan 8.360 nan 0.000 0.425 133 T N 2.498 117.046 114.554 -0.010 0.000 2.934 133 T HA 0.385 4.735 4.350 0.000 0.000 0.328 133 T C -1.331 173.367 174.700 -0.002 0.000 1.068 133 T CA -0.605 61.485 62.100 -0.017 0.000 1.018 133 T CB 0.213 69.067 68.868 -0.025 0.000 1.009 133 T HN 0.437 nan 8.240 nan 0.000 0.471 134 K N 3.345 123.744 120.400 -0.002 0.000 2.546 134 K HA 0.468 4.788 4.320 0.000 0.000 0.264 134 K C -0.865 175.728 176.600 -0.011 0.000 0.937 134 K CA -1.008 55.281 56.287 0.003 0.000 0.833 134 K CB 1.892 34.408 32.500 0.027 0.000 1.378 134 K HN 0.545 nan 8.250 nan 0.000 0.432 135 R N 3.573 124.063 120.500 -0.017 0.000 2.389 135 R HA 0.236 4.576 4.340 0.000 0.000 0.295 135 R C -2.198 174.078 176.300 -0.039 0.000 1.075 135 R CA -1.179 54.901 56.100 -0.034 0.000 1.005 135 R CB 0.460 30.733 30.300 -0.045 0.000 0.987 135 R HN 0.373 nan 8.270 nan 0.000 0.452 136 P HA -0.064 nan 4.420 nan 0.000 0.269 136 P C -1.176 176.079 177.300 -0.075 0.000 1.211 136 P CA 0.441 63.516 63.100 -0.042 0.000 0.781 136 P CB 0.535 32.208 31.700 -0.044 0.000 0.877 137 E N 0.889 121.055 120.200 -0.056 0.000 2.266 137 E HA 0.575 4.925 4.350 0.000 0.000 0.268 137 E C -0.944 175.556 176.600 -0.167 0.000 0.879 137 E CA -0.647 55.664 56.400 -0.149 0.000 0.762 137 E CB 1.504 31.181 29.700 -0.038 0.000 1.199 137 E HN 0.263 nan 8.360 nan 0.000 0.422 138 L N 2.707 123.706 121.223 -0.373 0.000 2.408 138 L HA 0.553 4.893 4.340 0.000 0.000 0.268 138 L C -1.382 175.213 176.870 -0.457 0.000 0.986 138 L CA -0.888 53.805 54.840 -0.245 0.000 0.820 138 L CB 1.181 43.125 42.059 -0.191 0.000 1.303 138 L HN 0.541 nan 8.230 nan 0.000 0.411 139 Y N 1.210 121.505 120.300 -0.009 0.000 2.462 139 Y HA 0.606 5.156 4.550 0.000 0.000 0.346 139 Y C -0.292 175.587 175.900 -0.034 0.000 0.976 139 Y CA -0.732 57.356 58.100 -0.021 0.000 1.044 139 Y CB 2.373 40.837 38.460 0.007 0.000 1.230 139 Y HN 0.430 nan 8.280 nan 0.000 0.455 140 R N 2.768 123.323 120.500 0.091 0.000 2.480 140 R HA 0.715 5.055 4.340 0.000 0.000 0.306 140 R C -2.023 174.281 176.300 0.006 0.000 0.958 140 R CA -0.652 55.457 56.100 0.014 0.000 0.861 140 R CB 0.760 31.045 30.300 -0.025 0.000 1.171 140 R HN 0.680 nan 8.270 nan 0.000 0.445 141 I N 3.446 123.999 120.570 -0.028 0.000 2.406 141 I HA 0.263 4.433 4.170 0.000 0.000 0.290 141 I C 0.645 176.723 176.117 -0.065 0.000 0.999 141 I CA -0.299 60.976 61.300 -0.041 0.000 1.124 141 I CB 2.010 39.997 38.000 -0.021 0.000 1.289 141 I HN 0.676 nan 8.210 nan 0.000 0.441 142 T N 1.915 116.406 114.554 -0.104 0.000 2.897 142 T HA 0.293 4.643 4.350 0.000 0.000 0.278 142 T C 1.253 175.867 174.700 -0.144 0.000 0.981 142 T CA -0.223 61.794 62.100 -0.139 0.000 0.973 142 T CB 0.536 69.241 68.868 -0.272 0.000 1.092 142 T HN 0.581 nan 8.240 nan 0.000 0.543 143 Y N 0.446 120.714 120.300 -0.054 0.000 2.333 143 Y HA -0.006 4.544 4.550 -0.000 0.000 0.290 143 Y C 1.701 177.493 175.900 -0.180 0.000 1.144 143 Y CA 1.322 59.413 58.100 -0.016 0.000 1.228 143 Y CB -0.892 37.606 38.460 0.063 0.000 0.985 143 Y HN 0.647 nan 8.280 nan 0.000 0.542 144 D N -0.696 119.165 120.400 -0.899 0.000 2.339 144 D HA 0.163 4.803 4.640 0.000 0.000 0.217 144 D C 1.731 177.760 176.300 -0.452 0.000 1.050 144 D CA 0.562 53.964 54.000 -0.996 0.000 0.856 144 D CB 0.027 40.056 40.800 -1.285 0.000 0.922 144 D HN 0.557 nan 8.370 nan 0.000 0.518 145 G N -0.126 108.501 108.800 -0.289 0.000 2.159 145 G HA2 -0.244 3.716 3.960 0.000 0.000 0.227 145 G HA3 -0.244 3.716 3.960 0.000 0.000 0.227 145 G C 0.208 175.015 174.900 -0.155 0.000 0.986 145 G CA 0.117 45.124 45.100 -0.155 0.000 0.651 145 G HN 0.385 nan 8.290 nan 0.000 0.523 146 S N -0.035 115.533 115.700 -0.221 0.000 2.576 146 S HA 0.675 5.145 4.470 0.000 0.000 0.276 146 S C 0.223 174.756 174.600 -0.111 0.000 1.339 146 S CA 0.431 58.529 58.200 -0.170 0.000 1.039 146 S CB 1.728 64.798 63.200 -0.216 0.000 0.902 146 S HN 1.005 nan 8.310 nan 0.000 0.516 147 I N 0.754 121.285 120.570 -0.065 0.000 2.802 147 I HA 0.780 4.950 4.170 0.000 0.000 0.298 147 I C -1.404 174.716 176.117 0.005 0.000 1.176 147 I CA -0.706 60.584 61.300 -0.017 0.000 1.025 147 I CB 1.747 39.752 38.000 0.008 0.000 1.243 147 I HN 0.723 nan 8.210 nan 0.000 0.424 148 A N 4.441 127.279 122.820 0.030 0.000 2.589 148 A HA 0.619 4.939 4.320 0.000 0.000 0.296 148 A C -2.107 175.470 177.584 -0.013 0.000 1.062 148 A CA -0.629 51.412 52.037 0.007 0.000 0.686 148 A CB 1.484 20.459 19.000 -0.042 0.000 1.282 148 A HN 0.711 nan 8.150 nan 0.000 0.404 149 D N 1.744 122.089 120.400 -0.092 0.000 2.303 149 D HA 0.477 5.117 4.640 0.000 0.000 0.236 149 D C -0.625 175.502 176.300 -0.287 0.000 1.068 149 D CA -0.374 53.441 54.000 -0.308 0.000 0.830 149 D CB 1.177 41.668 40.800 -0.515 0.000 1.109 149 D HN 0.271 nan 8.370 nan 0.000 0.496 150 E N 2.697 122.710 120.200 -0.312 0.000 2.301 150 E HA 0.241 4.591 4.350 0.000 0.000 0.275 150 E C -1.641 174.728 176.600 -0.384 0.000 1.030 150 E CA -2.112 54.090 56.400 -0.330 0.000 0.852 150 E CB 1.263 30.754 29.700 -0.349 0.000 1.060 150 E HN 0.273 nan 8.360 nan 0.000 0.401 151 P HA 0.050 nan 4.420 nan 0.000 0.226 151 P C 0.371 177.211 177.300 -0.766 0.000 1.161 151 P CA 1.111 63.866 63.100 -0.574 0.000 0.804 151 P CB 0.365 31.703 31.700 -0.605 0.000 0.829 152 H N -2.713 116.114 119.070 -0.406 0.000 2.545 152 H HA 0.328 4.884 4.556 0.000 0.000 0.251 152 H C 0.286 175.336 175.328 -0.462 0.000 0.934 152 H CA 0.039 55.813 56.048 -0.458 0.000 1.116 152 H CB 0.347 29.741 29.762 -0.614 0.000 1.439 152 H HN 0.067 nan 8.280 nan 0.000 0.445 153 F N -1.479 118.298 119.950 -0.287 0.000 2.713 153 F HA 0.679 5.206 4.527 -0.000 0.000 0.311 153 F C -1.874 173.831 175.800 -0.159 0.000 1.141 153 F CA -1.592 56.259 58.000 -0.248 0.000 0.939 153 F CB 1.097 39.909 39.000 -0.313 0.000 1.325 153 F HN -0.274 nan 8.300 nan 0.000 0.453 154 V N 1.757 121.761 119.914 0.150 0.000 2.841 154 V HA 0.780 4.900 4.120 0.000 0.000 0.310 154 V C -1.125 175.052 176.094 0.138 0.000 1.090 154 V CA -0.848 61.504 62.300 0.086 0.000 0.930 154 V CB 1.952 33.777 31.823 0.003 0.000 1.014 154 V HN 0.831 nan 8.190 nan 0.000 0.425 155 V N 5.192 125.175 119.914 0.116 0.000 2.588 155 V HA 0.668 4.788 4.120 0.000 0.000 0.304 155 V C -0.436 175.682 176.094 0.040 0.000 1.042 155 V CA -0.395 61.951 62.300 0.077 0.000 0.877 155 V CB 1.870 33.743 31.823 0.083 0.000 0.996 155 V HN 0.904 nan 8.190 nan 0.000 0.425 156 M N 2.871 122.483 119.600 0.020 0.000 2.484 156 M HA 0.828 5.308 4.480 0.000 0.000 0.289 156 M C 0.059 176.363 176.300 0.006 0.000 1.206 156 M CA -0.434 54.869 55.300 0.004 0.000 0.892 156 M CB 2.484 35.065 32.600 -0.032 0.000 1.712 156 M HN 0.965 nan 8.290 nan 0.000 0.462 157 G N 0.718 109.528 108.800 0.018 0.000 2.719 157 G HA2 0.359 4.319 3.960 0.000 0.000 0.686 157 G HA3 0.359 4.319 3.960 0.000 0.000 0.686 157 G C 0.070 174.986 174.900 0.028 0.000 1.201 157 G CA -0.111 45.005 45.100 0.026 0.000 0.768 157 G HN 1.608 nan 8.290 nan 0.000 0.629 158 G N 0.265 109.084 108.800 0.031 0.000 2.627 158 G HA2 0.199 4.159 3.960 0.000 0.000 0.312 158 G HA3 0.199 4.159 3.960 0.000 0.000 0.312 158 G C 0.920 175.834 174.900 0.023 0.000 1.299 158 G CA 1.659 46.774 45.100 0.025 0.000 0.989 158 G HN 2.763 nan 8.290 nan 0.000 0.547 159 T N -1.814 112.751 114.554 0.019 0.000 2.794 159 T HA 0.542 4.892 4.350 0.000 0.000 0.304 159 T C 1.512 176.222 174.700 0.017 0.000 0.973 159 T CA 0.790 62.900 62.100 0.017 0.000 0.972 159 T CB 0.960 69.836 68.868 0.013 0.000 0.952 159 T HN 1.443 nan 8.240 nan 0.000 0.509 160 T N 1.045 115.613 114.554 0.023 0.000 2.852 160 T HA -0.038 4.312 4.350 0.000 0.000 0.256 160 T C 1.533 176.248 174.700 0.024 0.000 1.038 160 T CA 0.489 62.604 62.100 0.026 0.000 1.141 160 T CB -0.428 68.461 68.868 0.036 0.000 0.869 160 T HN 0.627 nan 8.240 nan 0.000 0.439 161 E N 2.246 122.462 120.200 0.026 0.000 2.086 161 E HA -0.170 4.180 4.350 0.000 0.000 0.205 161 E C -0.334 176.274 176.600 0.014 0.000 1.027 161 E CA 1.998 58.413 56.400 0.025 0.000 0.830 161 E CB -1.491 28.222 29.700 0.022 0.000 0.751 161 E HN 0.460 nan 8.360 nan 0.000 0.456 162 P HA -0.180 nan 4.420 nan 0.000 0.215 162 P C 1.494 178.785 177.300 -0.015 0.000 1.157 162 P CA 1.358 64.456 63.100 -0.003 0.000 0.874 162 P CB -0.117 31.582 31.700 -0.002 0.000 0.790 163 I N -1.343 119.217 120.570 -0.016 0.000 2.315 163 I HA -0.208 3.962 4.170 0.000 0.000 0.248 163 I C 2.276 178.354 176.117 -0.066 0.000 1.117 163 I CA 1.428 62.705 61.300 -0.038 0.000 1.404 163 I CB -1.081 36.905 38.000 -0.024 0.000 1.071 163 I HN -0.088 nan 8.210 nan 0.000 0.419 164 A N 1.757 124.565 122.820 -0.021 0.000 1.841 164 A HA -0.176 4.144 4.320 0.000 0.000 0.214 164 A C 2.163 179.733 177.584 -0.023 0.000 1.195 164 A CA 1.705 53.749 52.037 0.012 0.000 0.611 164 A CB -0.731 18.325 19.000 0.094 0.000 0.835 164 A HN 0.394 nan 8.150 nan 0.000 0.443 165 N N 0.627 119.327 118.700 0.000 0.000 2.069 165 N HA -0.178 4.562 4.740 0.000 0.000 0.191 165 N C 1.949 177.435 175.510 -0.039 0.000 1.031 165 N CA 1.680 54.730 53.050 -0.000 0.000 0.852 165 N CB -0.626 37.864 38.487 0.005 0.000 1.018 165 N HN 0.474 nan 8.380 nan 0.000 0.423 166 A N 1.020 123.805 122.820 -0.059 0.000 1.940 166 A HA -0.125 4.195 4.320 0.000 0.000 0.219 166 A C 2.251 179.763 177.584 -0.120 0.000 1.176 166 A CA 1.120 53.114 52.037 -0.072 0.000 0.631 166 A CB -0.579 18.382 19.000 -0.065 0.000 0.814 166 A HN 0.200 nan 8.150 nan 0.000 0.446 167 L N -0.432 120.659 121.223 -0.221 0.000 2.131 167 L HA 0.028 4.368 4.340 0.000 0.000 0.206 167 L C 2.251 178.905 176.870 -0.360 0.000 1.087 167 L CA 2.146 56.750 54.840 -0.394 0.000 0.767 167 L CB -0.522 41.081 42.059 -0.759 0.000 0.917 167 L HN 0.461 nan 8.230 nan 0.000 0.441 168 K N -0.374 119.888 120.400 -0.230 0.000 2.218 168 K HA -0.229 4.091 4.320 0.000 0.000 0.205 168 K C 1.468 178.102 176.600 0.056 0.000 1.046 168 K CA 2.044 58.367 56.287 0.059 0.000 0.933 168 K CB 0.100 32.676 32.500 0.127 0.000 0.728 168 K HN 0.512 nan 8.250 nan 0.000 0.454 169 E N -1.140 119.058 120.200 -0.004 0.000 2.340 169 E HA 0.004 4.354 4.350 0.000 0.000 0.198 169 E C 1.771 178.365 176.600 -0.010 0.000 0.961 169 E CA 0.137 56.538 56.400 0.002 0.000 0.905 169 E CB 0.376 30.071 29.700 -0.009 0.000 0.884 169 E HN 0.081 nan 8.360 nan 0.000 0.491 170 S N 0.139 115.819 115.700 -0.034 0.000 2.368 170 S HA -0.111 4.359 4.470 0.000 0.000 0.224 170 S C 0.419 175.014 174.600 -0.008 0.000 1.029 170 S CA 0.505 58.680 58.200 -0.041 0.000 0.988 170 S CB -0.131 63.018 63.200 -0.084 0.000 0.838 170 S HN 0.294 nan 8.310 nan 0.000 0.462 171 Y N 2.011 122.239 120.300 -0.120 0.000 2.442 171 Y HA 0.453 5.003 4.550 -0.000 0.000 0.330 171 Y C -0.113 175.766 175.900 -0.034 0.000 1.129 171 Y CA -0.414 57.644 58.100 -0.071 0.000 1.365 171 Y CB 0.325 38.768 38.460 -0.027 0.000 1.233 171 Y HN 0.197 nan 8.280 nan 0.000 0.529 172 A N 6.431 128.799 122.820 -0.754 0.000 2.330 172 A HA 0.346 4.666 4.320 0.000 0.000 0.313 172 A C -0.709 176.298 177.584 -0.962 0.000 1.124 172 A CA -0.896 50.765 52.037 -0.627 0.000 0.774 172 A CB 0.610 19.422 19.000 -0.314 0.000 1.198 172 A HN 0.814 nan 8.150 nan 0.000 0.465 173 E N 2.237 122.115 120.200 -0.536 0.000 2.360 173 E HA 0.179 4.529 4.350 0.000 0.000 0.269 173 E C -0.210 176.329 176.600 -0.103 0.000 1.022 173 E CA 0.089 56.385 56.400 -0.174 0.000 0.887 173 E CB 0.150 29.952 29.700 0.171 0.000 0.990 173 E HN 0.648 nan 8.360 nan 0.000 0.426 174 N N 0.786 119.473 118.700 -0.022 0.000 2.967 174 N HA -0.167 4.573 4.740 0.000 0.000 0.241 174 N C -0.907 174.598 175.510 -0.008 0.000 0.983 174 N CA 0.881 53.926 53.050 -0.008 0.000 0.918 174 N CB -1.631 36.848 38.487 -0.013 0.000 1.109 174 N HN 0.615 nan 8.380 nan 0.000 0.567 175 A N 0.231 123.036 122.820 -0.026 0.000 2.429 175 A HA 0.508 4.828 4.320 0.000 0.000 0.242 175 A C 1.106 178.754 177.584 0.106 0.000 1.088 175 A CA 0.516 52.549 52.037 -0.006 0.000 0.784 175 A CB 0.192 19.155 19.000 -0.061 0.000 1.038 175 A HN 0.670 nan 8.150 nan 0.000 0.501 176 S N 0.414 116.158 115.700 0.074 0.000 2.608 176 S HA 0.220 4.690 4.470 0.000 0.000 0.261 176 S C 1.110 175.770 174.600 0.099 0.000 1.314 176 S CA 0.144 58.413 58.200 0.116 0.000 0.992 176 S CB 0.384 63.614 63.200 0.050 0.000 0.935 176 S HN 1.287 nan 8.310 nan 0.000 0.564 177 L N 1.662 122.936 121.223 0.086 0.000 2.012 177 L HA -0.040 4.300 4.340 0.000 0.000 0.210 177 L C 2.519 179.298 176.870 -0.152 0.000 1.073 177 L CA 2.686 57.418 54.840 -0.179 0.000 0.748 177 L CB -1.870 40.135 42.059 -0.090 0.000 0.891 177 L HN 0.984 nan 8.230 nan 0.000 0.431 178 T N -0.924 113.592 114.554 -0.064 0.000 2.720 178 T HA -0.168 4.182 4.350 0.000 0.000 0.268 178 T C 1.511 176.178 174.700 -0.055 0.000 1.037 178 T CA 1.539 63.607 62.100 -0.054 0.000 1.144 178 T CB -0.507 68.345 68.868 -0.027 0.000 0.864 178 T HN 0.392 nan 8.240 nan 0.000 0.444 179 D N 1.281 121.655 120.400 -0.044 0.000 2.224 179 D HA 0.117 4.757 4.640 0.000 0.000 0.205 179 D C 2.314 178.580 176.300 -0.058 0.000 0.965 179 D CA 0.965 54.938 54.000 -0.045 0.000 0.852 179 D CB -0.282 40.496 40.800 -0.036 0.000 0.947 179 D HN 0.469 nan 8.370 nan 0.000 0.494 180 A N 0.722 123.497 122.820 -0.075 0.000 1.930 180 A HA -0.045 4.275 4.320 0.000 0.000 0.215 180 A C 2.085 179.614 177.584 -0.091 0.000 1.176 180 A CA 0.475 52.466 52.037 -0.078 0.000 0.632 180 A CB -0.465 18.466 19.000 -0.116 0.000 0.819 180 A HN 0.193 nan 8.150 nan 0.000 0.445 181 L N 0.084 121.234 121.223 -0.120 0.000 2.017 181 L HA -0.118 4.222 4.340 0.000 0.000 0.208 181 L C 2.382 179.215 176.870 -0.061 0.000 1.073 181 L CA 1.888 56.671 54.840 -0.096 0.000 0.745 181 L CB -0.650 41.350 42.059 -0.097 0.000 0.894 181 L HN 0.307 nan 8.230 nan 0.000 0.432 182 R N -0.538 119.929 120.500 -0.055 0.000 2.083 182 R HA -0.157 4.183 4.340 0.000 0.000 0.237 182 R C 2.243 178.518 176.300 -0.042 0.000 1.137 182 R CA 1.697 57.771 56.100 -0.043 0.000 0.951 182 R CB -0.527 29.749 30.300 -0.039 0.000 0.851 182 R HN 0.385 nan 8.270 nan 0.000 0.434 183 I N 0.631 121.174 120.570 -0.044 0.000 2.264 183 I HA -0.253 3.917 4.170 0.000 0.000 0.248 183 I C 2.450 178.538 176.117 -0.049 0.000 1.111 183 I CA 1.346 62.620 61.300 -0.043 0.000 1.382 183 I CB -1.065 36.916 38.000 -0.032 0.000 1.060 183 I HN 0.162 nan 8.210 nan 0.000 0.418 184 A N 0.360 123.153 122.820 -0.044 0.000 1.873 184 A HA -0.131 4.189 4.320 0.000 0.000 0.215 184 A C 2.438 179.999 177.584 -0.038 0.000 1.186 184 A CA 1.711 53.721 52.037 -0.045 0.000 0.616 184 A CB -0.862 18.116 19.000 -0.035 0.000 0.823 184 A HN 0.251 nan 8.150 nan 0.000 0.442 185 V N 0.053 119.947 119.914 -0.033 0.000 2.295 185 V HA -0.236 3.884 4.120 0.000 0.000 0.246 185 V C 3.042 179.120 176.094 -0.027 0.000 1.049 185 V CA 1.864 64.149 62.300 -0.024 0.000 1.024 185 V CB -1.504 30.306 31.823 -0.022 0.000 0.648 185 V HN 0.599 nan 8.190 nan 0.000 0.447 186 A N 0.334 123.134 122.820 -0.032 0.000 1.892 186 A HA -0.203 4.117 4.320 0.000 0.000 0.218 186 A C 2.433 179.995 177.584 -0.038 0.000 1.188 186 A CA 2.572 54.589 52.037 -0.033 0.000 0.631 186 A CB -0.903 18.075 19.000 -0.036 0.000 0.822 186 A HN 0.606 nan 8.150 nan 0.000 0.447 187 A N -1.112 121.677 122.820 -0.051 0.000 1.898 187 A HA 0.042 4.362 4.320 0.000 0.000 0.216 187 A C 2.116 179.674 177.584 -0.043 0.000 1.181 187 A CA 1.639 53.639 52.037 -0.062 0.000 0.620 187 A CB -0.567 18.373 19.000 -0.101 0.000 0.819 187 A HN 0.496 nan 8.150 nan 0.000 0.442 188 L N -0.206 120.997 121.223 -0.034 0.000 2.046 188 L HA -0.083 4.257 4.340 0.000 0.000 0.208 188 L C 2.511 179.373 176.870 -0.014 0.000 1.077 188 L CA 2.148 56.976 54.840 -0.019 0.000 0.747 188 L CB -0.575 41.478 42.059 -0.010 0.000 0.896 188 L HN 0.496 nan 8.230 nan 0.000 0.432 189 R N -0.816 119.674 120.500 -0.017 0.000 2.105 189 R HA -0.178 4.162 4.340 0.000 0.000 0.239 189 R C 2.163 178.455 176.300 -0.013 0.000 1.135 189 R CA 1.337 57.429 56.100 -0.013 0.000 0.967 189 R CB -0.292 29.999 30.300 -0.015 0.000 0.861 189 R HN 0.433 nan 8.270 nan 0.000 0.442 190 A N 0.793 123.601 122.820 -0.019 0.000 1.908 190 A HA -0.008 4.312 4.320 0.000 0.000 0.218 190 A C 1.476 179.054 177.584 -0.011 0.000 1.181 190 A CA 1.355 53.382 52.037 -0.017 0.000 0.627 190 A CB -1.309 17.677 19.000 -0.023 0.000 0.818 190 A HN 0.553 nan 8.150 nan 0.000 0.445 205 V N -0.274 119.641 119.914 0.002 0.000 2.568 205 V HA 0.049 4.169 4.120 0.000 0.000 0.253 205 V C 2.478 178.577 176.094 0.008 0.000 1.072 205 V CA 2.794 65.097 62.300 0.005 0.000 1.084 205 V CB -0.583 31.243 31.823 0.004 0.000 0.676 205 V HN 1.574 nan 8.190 nan 0.000 0.469 206 A N 0.791 123.615 122.820 0.006 0.000 2.235 206 A HA 0.155 4.475 4.320 0.000 0.000 0.208 206 A C 2.082 179.672 177.584 0.009 0.000 1.172 206 A CA 1.212 53.254 52.037 0.007 0.000 0.786 206 A CB -0.489 18.514 19.000 0.004 0.000 0.804 206 A HN 1.038 nan 8.150 nan 0.000 0.479 207 S N -1.653 114.053 115.700 0.010 0.000 2.819 207 S HA 0.575 5.045 4.470 0.000 0.000 0.249 207 S C -0.160 174.451 174.600 0.018 0.000 1.030 207 S CA -0.445 57.762 58.200 0.012 0.000 1.052 207 S CB -0.255 62.950 63.200 0.009 0.000 1.017 207 S HN 0.208 nan 8.310 nan 0.000 0.576 208 L N 1.435 122.670 121.223 0.020 0.000 2.401 208 L HA 0.588 4.928 4.340 0.000 0.000 0.266 208 L C -0.568 176.323 176.870 0.036 0.000 0.991 208 L CA -0.433 54.423 54.840 0.026 0.000 0.818 208 L CB 2.446 44.516 42.059 0.018 0.000 1.321 208 L HN 0.178 nan 8.230 nan 0.000 0.413 209 E N 2.458 122.688 120.200 0.051 0.000 2.114 209 E HA 0.515 4.865 4.350 0.000 0.000 0.266 209 E C -1.698 174.946 176.600 0.074 0.000 0.896 209 E CA -0.465 55.975 56.400 0.067 0.000 0.750 209 E CB 1.780 31.532 29.700 0.086 0.000 1.121 209 E HN 0.301 nan 8.360 nan 0.000 0.413 210 V N 2.644 122.593 119.914 0.058 0.000 2.604 210 V HA 0.871 4.991 4.120 0.000 0.000 0.305 210 V C -0.387 175.726 176.094 0.032 0.000 1.043 210 V CA -0.476 61.856 62.300 0.053 0.000 0.888 210 V CB 1.532 33.364 31.823 0.015 0.000 0.995 210 V HN 0.803 nan 8.190 nan 0.000 0.429 211 A N 3.553 126.404 122.820 0.051 0.000 2.601 211 A HA 0.952 5.272 4.320 0.000 0.000 0.291 211 A C -1.150 176.450 177.584 0.027 0.000 1.075 211 A CA -0.263 51.728 52.037 -0.077 0.000 0.671 211 A CB 2.071 20.924 19.000 -0.244 0.000 1.277 211 A HN 1.736 nan 8.150 nan 0.000 0.417 212 V N -1.600 118.259 119.914 -0.092 0.000 3.078 212 V HA 0.830 4.950 4.120 0.000 0.000 0.311 212 V C -0.984 175.165 176.094 0.092 0.000 1.138 212 V CA -0.929 61.416 62.300 0.074 0.000 1.007 212 V CB 1.742 33.623 31.823 0.097 0.000 1.045 212 V HN 0.837 nan 8.190 nan 0.000 0.432 213 L N 2.373 123.730 121.223 0.224 0.000 2.262 213 L HA 0.531 4.871 4.340 0.000 0.000 0.288 213 L C -0.623 176.343 176.870 0.160 0.000 1.035 213 L CA -0.130 54.848 54.840 0.230 0.000 0.820 213 L CB 1.136 43.363 42.059 0.280 0.000 1.204 213 L HN 0.734 nan 8.230 nan 0.000 0.424 214 D N 2.505 122.981 120.400 0.128 0.000 2.359 214 D HA 0.292 4.932 4.640 0.000 0.000 0.230 214 D C 0.816 177.167 176.300 0.084 0.000 1.118 214 D CA -0.150 53.910 54.000 0.101 0.000 0.844 214 D CB 2.083 42.942 40.800 0.097 0.000 1.059 214 D HN 0.567 nan 8.370 nan 0.000 0.493 215 A N 4.375 127.219 122.820 0.041 0.000 2.019 215 A HA -0.235 4.085 4.320 0.000 0.000 0.219 215 A C 1.953 179.618 177.584 0.136 0.000 1.164 215 A CA 1.192 53.261 52.037 0.054 0.000 0.644 215 A CB -0.369 18.624 19.000 -0.012 0.000 0.805 215 A HN 0.598 nan 8.150 nan 0.000 0.449 216 N N 0.063 118.842 118.700 0.133 0.000 2.166 216 N HA -0.098 4.642 4.740 0.000 0.000 0.186 216 N C 0.600 176.280 175.510 0.283 0.000 1.019 216 N CA 0.492 53.679 53.050 0.229 0.000 0.856 216 N CB -0.270 38.304 38.487 0.145 0.000 0.993 216 N HN 0.335 nan 8.380 nan 0.000 0.426 217 R N 0.791 121.375 120.500 0.139 0.000 2.640 217 R HA -0.011 4.329 4.340 0.000 0.000 0.270 217 R C -1.578 174.690 176.300 -0.054 0.000 1.024 217 R CA -0.860 55.256 56.100 0.026 0.000 1.085 217 R CB -0.530 29.795 30.300 0.041 0.000 0.963 217 R HN 0.242 nan 8.270 nan 0.000 0.426 218 P HA -0.107 nan 4.420 nan 0.000 0.215 218 P C 0.948 178.208 177.300 -0.066 0.000 1.157 218 P CA 1.436 64.292 63.100 -0.406 0.000 0.863 218 P CB 0.279 31.755 31.700 -0.372 0.000 0.787 219 R N -2.012 118.477 120.500 -0.019 0.000 2.789 219 R HA 0.232 4.572 4.340 0.000 0.000 0.166 219 R C 0.266 176.595 176.300 0.047 0.000 0.957 219 R CA -0.108 56.016 56.100 0.040 0.000 1.084 219 R CB 0.610 30.919 30.300 0.016 0.000 1.312 219 R HN -0.101 nan 8.270 nan 0.000 0.546 220 R N 1.059 121.577 120.500 0.030 0.000 2.205 220 R HA 0.298 4.638 4.340 0.000 0.000 0.342 220 R C 0.454 176.811 176.300 0.095 0.000 1.058 220 R CA 0.140 56.272 56.100 0.053 0.000 0.904 220 R CB 1.588 31.913 30.300 0.042 0.000 1.089 220 R HN 0.335 nan 8.270 nan 0.000 0.471 221 A N 4.678 127.573 122.820 0.124 0.000 1.898 221 A HA -0.139 4.181 4.320 0.000 0.000 0.216 221 A C 0.687 178.382 177.584 0.184 0.000 1.181 221 A CA 0.596 52.719 52.037 0.144 0.000 0.620 221 A CB -0.204 18.884 19.000 0.146 0.000 0.819 221 A HN 0.659 nan 8.150 nan 0.000 0.442 222 F N 1.488 121.499 119.950 0.101 0.000 2.608 222 F HA 0.322 4.849 4.527 -0.000 0.000 0.380 222 F C 0.801 176.658 175.800 0.095 0.000 1.083 222 F CA 0.570 58.642 58.000 0.120 0.000 1.266 222 F CB 0.429 39.494 39.000 0.109 0.000 1.076 222 F HN 0.445 nan 8.300 nan 0.000 0.574 223 R N 5.283 125.448 120.500 -0.558 0.000 2.579 223 R HA 0.491 4.831 4.340 0.000 0.000 0.260 223 R C -1.732 174.295 176.300 -0.456 0.000 1.103 223 R CA -1.107 54.802 56.100 -0.319 0.000 0.942 223 R CB 1.138 31.380 30.300 -0.096 0.000 1.251 223 R HN 0.636 nan 8.270 nan 0.000 0.450 224 R N 2.475 122.833 120.500 -0.237 0.000 2.404 224 R HA 0.446 4.786 4.340 0.000 0.000 0.291 224 R C -0.269 175.990 176.300 -0.067 0.000 1.025 224 R CA -0.540 55.478 56.100 -0.136 0.000 0.991 224 R CB 1.213 31.512 30.300 -0.001 0.000 1.053 224 R HN 0.499 nan 8.270 nan 0.000 0.479 225 I N 1.988 122.528 120.570 -0.049 0.000 2.371 225 I HA 0.184 4.354 4.170 0.000 0.000 0.282 225 I C 0.118 176.229 176.117 -0.009 0.000 1.031 225 I CA -0.135 61.148 61.300 -0.028 0.000 1.180 225 I CB 1.668 39.647 38.000 -0.036 0.000 1.336 225 I HN 0.527 nan 8.210 nan 0.000 0.467 226 T N 3.568 118.121 114.554 -0.001 0.000 2.901 226 T HA 0.756 5.106 4.350 0.000 0.000 0.293 226 T C 0.331 175.034 174.700 0.006 0.000 1.084 226 T CA 0.616 62.721 62.100 0.008 0.000 1.008 226 T CB 1.655 70.533 68.868 0.018 0.000 1.170 226 T HN 0.946 nan 8.240 nan 0.000 0.509 227 G N 2.188 110.992 108.800 0.008 0.000 2.566 227 G HA2 -0.324 3.636 3.960 0.000 0.000 0.280 227 G HA3 -0.324 3.636 3.960 0.000 0.000 0.280 227 G C 1.306 176.207 174.900 0.003 0.000 1.225 227 G CA 1.309 46.413 45.100 0.006 0.000 0.966 227 G HN 1.870 nan 8.290 nan 0.000 0.560 228 S N 0.115 115.817 115.700 0.003 0.000 2.374 228 S HA -0.011 4.459 4.470 0.000 0.000 0.227 228 S C 2.745 177.345 174.600 -0.001 0.000 1.037 228 S CA 2.968 61.169 58.200 0.001 0.000 1.024 228 S CB -0.948 62.253 63.200 0.002 0.000 0.861 228 S HN 2.192 nan 8.310 nan 0.000 0.456 229 A N 1.880 124.700 122.820 -0.001 0.000 1.908 229 A HA -0.016 4.304 4.320 0.000 0.000 0.218 229 A C 2.254 179.834 177.584 -0.007 0.000 1.181 229 A CA 1.758 53.793 52.037 -0.003 0.000 0.627 229 A CB -0.904 18.095 19.000 -0.002 0.000 0.818 229 A HN 0.528 nan 8.150 nan 0.000 0.445 230 L N -0.662 120.556 121.223 -0.007 0.000 2.093 230 L HA -0.124 4.216 4.340 0.000 0.000 0.208 230 L C 2.412 179.276 176.870 -0.011 0.000 1.085 230 L CA 2.539 57.373 54.840 -0.011 0.000 0.755 230 L CB -0.728 41.328 42.059 -0.006 0.000 0.904 230 L HN 0.500 nan 8.230 nan 0.000 0.435 231 Q N -0.458 119.338 119.800 -0.007 0.000 2.084 231 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 231 Q C 2.201 178.196 176.000 -0.009 0.000 0.978 231 Q CA 1.909 57.708 55.803 -0.007 0.000 0.844 231 Q CB -0.325 28.410 28.738 -0.004 0.000 0.898 231 Q HN 0.605 nan 8.270 nan 0.000 0.426 232 A N -0.105 122.710 122.820 -0.008 0.000 1.908 232 A HA -0.159 4.161 4.320 0.000 0.000 0.218 232 A C 1.776 179.352 177.584 -0.012 0.000 1.181 232 A CA 1.329 53.361 52.037 -0.008 0.000 0.627 232 A CB -0.645 18.352 19.000 -0.006 0.000 0.818 232 A HN 0.423 nan 8.150 nan 0.000 0.445 233 L N -0.612 120.601 121.223 -0.017 0.000 2.275 233 L HA 0.004 4.344 4.340 0.000 0.000 0.215 233 L C 2.042 178.896 176.870 -0.026 0.000 1.119 233 L CA 1.224 56.050 54.840 -0.025 0.000 0.790 233 L CB -0.915 41.123 42.059 -0.035 0.000 0.919 233 L HN 0.387 nan 8.230 nan 0.000 0.443 234 L N -1.280 119.930 121.223 -0.021 0.000 2.567 234 L HA 0.079 4.419 4.340 0.000 0.000 0.225 234 L C 1.065 177.924 176.870 -0.017 0.000 1.119 234 L CA -0.417 54.411 54.840 -0.020 0.000 0.871 234 L CB -0.265 41.784 42.059 -0.017 0.000 1.036 234 L HN 0.050 nan 8.230 nan 0.000 0.459 235 V N 0.000 119.905 119.914 -0.015 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 235 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556