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 2f16_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.765 174.700 0.109 0.000 1.109 -8 T CA 0.000 62.173 62.100 0.122 0.000 1.349 -8 T CB 0.000 68.930 68.868 0.104 0.000 0.612 -7 Q N 1.927 121.829 119.800 0.170 0.000 3.323 -7 Q HA 0.816 5.156 4.340 -0.000 0.000 0.329 -7 Q C -1.411 174.446 176.000 -0.238 0.000 0.939 -7 Q CA -1.224 54.580 55.803 0.002 0.000 0.828 -7 Q CB 1.514 30.262 28.738 0.018 0.000 1.564 -7 Q HN 0.628 nan 8.270 nan 0.000 0.463 -6 Q N -0.518 119.020 119.800 -0.437 0.000 2.313 -6 Q HA 0.518 4.858 4.340 -0.000 0.000 0.260 -6 Q C -2.855 172.755 176.000 -0.650 0.000 0.972 -6 Q CA -1.998 53.369 55.803 -0.727 0.000 0.886 -6 Q CB 2.049 30.548 28.738 -0.398 0.000 1.373 -6 Q HN 0.409 nan 8.270 nan 0.000 0.416 -5 P HA 0.078 nan 4.420 nan 0.000 0.269 -5 P C -0.342 176.780 177.300 -0.296 0.000 1.209 -5 P CA -0.057 62.731 63.100 -0.520 0.000 0.776 -5 P CB 1.503 32.856 31.700 -0.578 0.000 0.876 -4 I N 0.674 121.151 120.570 -0.154 0.000 3.818 -4 I HA 0.069 4.239 4.170 -0.000 0.000 0.242 -4 I C 0.461 176.568 176.117 -0.018 0.000 1.111 -4 I CA 0.042 61.269 61.300 -0.121 0.000 1.576 -4 I CB -0.053 37.936 38.000 -0.019 0.000 1.572 -4 I HN -0.002 nan 8.210 nan 0.000 0.450 -3 V N 3.186 123.177 119.914 0.130 0.000 2.406 -3 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 -3 V C -0.020 176.170 176.094 0.159 0.000 1.043 -3 V CA -0.131 62.309 62.300 0.234 0.000 0.915 -3 V CB 0.782 32.807 31.823 0.337 0.000 0.988 -3 V HN 0.541 nan 8.190 nan 0.000 0.466 -2 T N 1.958 116.603 114.554 0.151 0.000 2.916 -2 T HA 0.850 5.200 4.350 -0.000 0.000 0.292 -2 T C 0.038 174.832 174.700 0.157 0.000 1.055 -2 T CA -0.386 61.797 62.100 0.139 0.000 1.009 -2 T CB 2.101 71.035 68.868 0.110 0.000 1.118 -2 T HN 0.804 nan 8.240 nan 0.000 0.497 2 S N 0.145 115.956 115.700 0.186 0.000 2.542 2 S HA 0.341 4.811 4.470 -0.000 0.000 0.287 2 S C -0.401 174.276 174.600 0.128 0.000 1.315 2 S CA -0.076 58.221 58.200 0.161 0.000 1.037 2 S CB 0.208 63.504 63.200 0.160 0.000 0.822 2 S HN 0.631 nan 8.310 nan 0.000 0.513 3 V N 3.838 123.827 119.914 0.126 0.000 2.462 3 V HA 0.354 4.474 4.120 -0.000 0.000 0.288 3 V C -0.351 175.807 176.094 0.106 0.000 1.020 3 V CA -0.711 61.658 62.300 0.116 0.000 0.857 3 V CB 0.929 32.831 31.823 0.131 0.000 1.013 3 V HN 0.747 nan 8.190 nan 0.000 0.431 4 I N 3.301 123.915 120.570 0.074 0.000 2.676 4 I HA 1.034 5.204 4.170 -0.000 0.000 0.309 4 I C 0.121 176.278 176.117 0.066 0.000 0.990 4 I CA -0.164 61.173 61.300 0.061 0.000 1.168 4 I CB 2.222 40.238 38.000 0.027 0.000 1.343 4 I HN 0.643 nan 8.210 nan 0.000 0.482 5 S N 4.725 120.464 115.700 0.065 0.000 2.595 5 S HA 0.843 5.313 4.470 -0.000 0.000 0.270 5 S C -0.823 173.814 174.600 0.062 0.000 1.145 5 S CA -0.765 57.478 58.200 0.072 0.000 0.825 5 S CB 1.270 64.523 63.200 0.088 0.000 1.107 5 S HN 1.405 nan 8.310 nan 0.000 0.461 6 M N -0.211 119.433 119.600 0.073 0.000 2.790 6 M HA 0.630 5.110 4.480 -0.000 0.000 0.272 6 M C -2.343 174.014 176.300 0.095 0.000 1.168 6 M CA -0.887 54.453 55.300 0.067 0.000 0.829 6 M CB 1.949 34.589 32.600 0.066 0.000 1.675 6 M HN 0.821 nan 8.290 nan 0.000 0.505 7 K N 0.794 121.231 120.400 0.062 0.000 2.207 7 K HA 0.745 5.065 4.320 -0.000 0.000 0.255 7 K C -1.627 175.023 176.600 0.084 0.000 0.941 7 K CA -0.667 55.636 56.287 0.026 0.000 0.825 7 K CB 1.629 34.090 32.500 -0.064 0.000 1.119 7 K HN 0.737 nan 8.250 nan 0.000 0.430 8 Y N -1.612 118.689 120.300 0.002 0.000 2.833 8 Y HA 0.346 4.896 4.550 -0.000 0.000 0.323 8 Y C -0.715 175.186 175.900 0.002 0.000 1.220 8 Y CA -1.661 56.440 58.100 0.002 0.000 1.174 8 Y CB -0.425 38.038 38.460 0.005 0.000 1.404 8 Y HN 0.687 nan 8.280 nan 0.000 0.607 9 D N 1.111 121.597 120.400 0.144 0.000 2.383 9 D HA -0.050 4.590 4.640 -0.000 0.000 0.275 9 D C 0.755 176.999 176.300 -0.093 0.000 1.344 9 D CA 0.322 54.339 54.000 0.028 0.000 0.984 9 D CB -0.476 40.383 40.800 0.100 0.000 1.104 9 D HN 0.745 nan 8.370 nan 0.000 0.524 10 N N 1.630 120.314 118.700 -0.027 0.000 1.763 10 N HA -0.295 4.445 4.740 -0.000 0.000 0.220 10 N C 0.503 176.003 175.510 -0.016 0.000 1.280 10 N CA 1.998 55.039 53.050 -0.015 0.000 0.885 10 N CB -0.878 37.604 38.487 -0.009 0.000 1.341 10 N HN 0.585 nan 8.380 nan 0.000 0.667 11 G N -1.555 106.573 108.800 -1.119 0.000 3.247 11 G HA2 0.691 4.651 3.960 -0.000 0.000 0.199 11 G HA3 0.691 4.651 3.960 -0.000 0.000 0.199 11 G C -0.904 173.499 174.900 -0.827 0.000 1.172 11 G CA -0.049 44.573 45.100 -0.797 0.000 0.844 11 G HN 0.830 nan 8.290 nan 0.000 0.619 12 V N -2.311 117.462 119.914 -0.235 0.000 3.049 12 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 12 V C -0.117 176.144 176.094 0.278 0.000 1.148 12 V CA -0.813 61.518 62.300 0.052 0.000 0.990 12 V CB 1.902 33.743 31.823 0.030 0.000 1.039 12 V HN 0.582 nan 8.190 nan 0.000 0.430 13 I N 1.468 122.191 120.570 0.254 0.000 4.197 13 I HA 0.444 4.614 4.170 -0.000 0.000 0.307 13 I C 0.036 176.224 176.117 0.118 0.000 1.236 13 I CA 0.804 62.211 61.300 0.179 0.000 1.321 13 I CB 0.845 38.925 38.000 0.133 0.000 1.309 13 I HN 0.463 nan 8.210 nan 0.000 0.450 14 I N 0.749 121.324 120.570 0.008 0.000 2.802 14 I HA 0.718 4.888 4.170 -0.000 0.000 0.298 14 I C -0.241 175.891 176.117 0.025 0.000 1.176 14 I CA -0.792 60.516 61.300 0.013 0.000 1.025 14 I CB 1.546 39.537 38.000 -0.016 0.000 1.243 14 I HN 0.152 nan 8.210 nan 0.000 0.424 15 A N 3.427 126.290 122.820 0.073 0.000 2.621 15 A HA 0.657 4.977 4.320 -0.000 0.000 0.413 15 A C -1.766 175.874 177.584 0.093 0.000 0.733 15 A CA -0.218 51.875 52.037 0.093 0.000 0.506 15 A CB -0.445 18.620 19.000 0.110 0.000 2.054 15 A HN 2.129 nan 8.150 nan 0.000 0.439 16 A N 0.877 123.778 122.820 0.135 0.000 2.547 16 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 16 A C -0.688 177.005 177.584 0.181 0.000 1.062 16 A CA 0.223 52.337 52.037 0.127 0.000 0.748 16 A CB 0.887 19.966 19.000 0.132 0.000 1.288 16 A HN 2.165 nan 8.150 nan 0.000 0.396 17 D N 2.848 123.341 120.400 0.154 0.000 2.736 17 D HA 0.273 4.913 4.640 -0.000 0.000 0.228 17 D C 1.168 177.573 176.300 0.176 0.000 1.077 17 D CA 1.178 55.298 54.000 0.200 0.000 1.096 17 D CB -1.026 39.860 40.800 0.144 0.000 1.138 17 D HN 1.696 nan 8.370 nan 0.000 0.461 18 T N -1.539 113.046 114.554 0.052 0.000 13.889 18 T HA -0.406 3.944 4.350 -0.000 0.000 0.419 18 T C 0.480 175.210 174.700 0.049 0.000 1.441 18 T CA 0.692 62.822 62.100 0.049 0.000 2.341 18 T CB -1.672 67.230 68.868 0.057 0.000 2.774 18 T HN 0.632 nan 8.240 nan 0.000 0.402 19 L N 3.622 124.936 121.223 0.151 0.000 3.561 19 L HA 0.329 4.669 4.340 -0.000 0.000 0.450 19 L C 0.954 177.933 176.870 0.181 0.000 1.220 19 L CA 1.608 56.543 54.840 0.159 0.000 0.729 19 L CB -0.568 41.580 42.059 0.147 0.000 0.934 19 L HN 1.443 nan 8.230 nan 0.000 0.801 20 G N 3.995 112.924 108.800 0.216 0.000 3.164 20 G HA2 0.528 4.488 3.960 -0.000 0.000 0.312 20 G HA3 0.528 4.488 3.960 -0.000 0.000 0.312 20 G C -0.517 174.521 174.900 0.230 0.000 1.530 20 G CA -0.103 45.161 45.100 0.273 0.000 1.079 20 G HN 0.794 nan 8.290 nan 0.000 0.527 21 S N 0.475 116.280 115.700 0.175 0.000 2.614 21 S HA 0.365 4.835 4.470 -0.000 0.000 0.265 21 S C -0.742 173.970 174.600 0.186 0.000 1.303 21 S CA -0.192 58.090 58.200 0.137 0.000 1.000 21 S CB 1.229 64.498 63.200 0.115 0.000 0.935 21 S HN 0.595 nan 8.310 nan 0.000 0.551 22 Y N 0.869 121.160 120.300 -0.014 0.000 2.535 22 Y HA 0.476 5.026 4.550 -0.000 0.000 0.351 22 Y C 0.612 176.501 175.900 -0.019 0.000 1.050 22 Y CA 0.569 58.658 58.100 -0.018 0.000 1.168 22 Y CB -0.375 38.042 38.460 -0.071 0.000 1.116 22 Y HN 1.019 nan 8.280 nan 0.000 0.654 23 G N 1.621 110.373 108.800 -0.081 0.000 2.527 23 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.262 23 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.262 23 G C 1.016 175.921 174.900 0.009 0.000 1.153 23 G CA 0.372 45.422 45.100 -0.083 0.000 0.954 23 G HN 1.054 nan 8.290 nan 0.000 0.552 24 S N -0.180 115.532 115.700 0.019 0.000 2.528 24 S HA 0.464 4.934 4.470 -0.000 0.000 0.219 24 S C 0.986 175.613 174.600 0.045 0.000 0.985 24 S CA 1.159 59.380 58.200 0.035 0.000 0.914 24 S CB 0.341 63.555 63.200 0.025 0.000 0.776 24 S HN 1.495 nan 8.310 nan 0.000 0.526 25 L N 2.794 124.057 121.223 0.067 0.000 2.313 25 L HA 0.413 4.753 4.340 -0.000 0.000 0.282 25 L C -0.274 176.613 176.870 0.028 0.000 1.092 25 L CA -0.356 54.514 54.840 0.049 0.000 0.831 25 L CB 0.260 42.363 42.059 0.074 0.000 1.159 25 L HN 0.239 nan 8.230 nan 0.000 0.442 26 L N 6.583 127.808 121.223 0.004 0.000 2.391 26 L HA 0.257 4.597 4.340 -0.000 0.000 0.249 26 L C 1.642 178.469 176.870 -0.073 0.000 1.308 26 L CA -0.045 54.799 54.840 0.006 0.000 1.209 26 L CB -0.624 41.455 42.059 0.032 0.000 1.401 26 L HN 0.793 nan 8.230 nan 0.000 0.416 27 R N 1.582 121.971 120.500 -0.184 0.000 2.080 27 R HA -0.055 4.285 4.340 -0.000 0.000 0.236 27 R C -0.065 175.874 176.300 -0.602 0.000 1.137 27 R CA 1.437 57.223 56.100 -0.524 0.000 0.943 27 R CB 0.204 29.952 30.300 -0.920 0.000 0.846 27 R HN 0.227 nan 8.270 nan 0.000 0.431 28 F N -0.842 119.135 119.950 0.046 0.000 2.495 28 F HA 0.318 4.845 4.527 0.000 0.000 0.327 28 F C 0.479 176.311 175.800 0.053 0.000 1.103 28 F CA -0.935 57.090 58.000 0.041 0.000 0.949 28 F CB 1.884 40.909 39.000 0.041 0.000 1.142 28 F HN -0.101 nan 8.300 nan 0.000 0.457 29 N N 0.373 119.213 118.700 0.232 0.000 2.273 29 N HA 0.128 4.868 4.740 -0.000 0.000 0.192 29 N C 1.270 176.858 175.510 0.131 0.000 1.132 29 N CA 0.157 53.299 53.050 0.152 0.000 0.887 29 N CB 0.609 39.159 38.487 0.104 0.000 1.048 29 N HN 0.775 nan 8.380 nan 0.000 0.490 30 G N 0.596 109.474 108.800 0.129 0.000 3.882 30 G HA2 0.292 4.252 3.960 -0.000 0.000 0.283 30 G HA3 0.292 4.252 3.960 -0.000 0.000 0.283 30 G C -0.588 174.359 174.900 0.080 0.000 1.283 30 G CA -0.125 45.027 45.100 0.087 0.000 1.402 30 G HN -0.041 nan 8.290 nan 0.000 0.618 31 V N 0.702 120.680 119.914 0.106 0.000 2.350 31 V HA 0.264 4.384 4.120 -0.000 0.000 0.276 31 V C -0.232 175.927 176.094 0.108 0.000 1.028 31 V CA -0.939 61.418 62.300 0.095 0.000 0.860 31 V CB 1.459 33.355 31.823 0.122 0.000 0.990 31 V HN 0.390 nan 8.190 nan 0.000 0.453 32 E N 4.491 124.750 120.200 0.098 0.000 2.130 32 E HA 0.306 4.656 4.350 -0.000 0.000 0.284 32 E C 0.633 177.312 176.600 0.132 0.000 1.018 32 E CA -0.034 56.446 56.400 0.134 0.000 0.817 32 E CB 0.677 30.453 29.700 0.127 0.000 1.078 32 E HN 0.486 nan 8.360 nan 0.000 0.396 33 R N 3.917 124.510 120.500 0.155 0.000 2.468 33 R HA 0.277 4.617 4.340 -0.000 0.000 0.280 33 R C -0.132 176.264 176.300 0.161 0.000 0.963 33 R CA -0.135 56.050 56.100 0.142 0.000 1.083 33 R CB 0.313 30.695 30.300 0.138 0.000 1.200 33 R HN 0.386 nan 8.270 nan 0.000 0.541 34 L N 2.461 123.816 121.223 0.219 0.000 2.276 34 L HA 0.406 4.746 4.340 -0.000 0.000 0.286 34 L C -0.580 176.434 176.870 0.240 0.000 1.024 34 L CA -0.748 54.257 54.840 0.275 0.000 0.826 34 L CB 1.489 43.792 42.059 0.407 0.000 1.211 34 L HN -0.073 nan 8.230 nan 0.000 0.422 35 I N 5.122 125.784 120.570 0.152 0.000 2.306 35 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 35 I C -2.287 173.868 176.117 0.064 0.000 1.036 35 I CA -2.629 58.714 61.300 0.072 0.000 1.221 35 I CB 0.888 38.918 38.000 0.051 0.000 1.385 35 I HN 0.217 nan 8.210 nan 0.000 0.472 36 P HA 0.291 nan 4.420 nan 0.000 0.286 36 P C -0.568 176.722 177.300 -0.017 0.000 1.269 36 P CA -0.312 62.792 63.100 0.007 0.000 0.787 36 P CB 1.317 32.973 31.700 -0.074 0.000 0.920 37 V N 3.911 123.825 119.914 0.000 0.000 2.376 37 V HA 0.645 4.765 4.120 -0.000 0.000 0.287 37 V C 0.871 176.951 176.094 -0.024 0.000 1.015 37 V CA 0.441 62.729 62.300 -0.020 0.000 0.834 37 V CB 0.418 32.233 31.823 -0.014 0.000 1.001 37 V HN 0.990 nan 8.190 nan 0.000 0.428 38 G N 5.494 114.273 108.800 -0.035 0.000 2.528 38 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.262 38 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.262 38 G C 0.015 174.903 174.900 -0.020 0.000 1.200 38 G CA 0.553 45.633 45.100 -0.032 0.000 0.951 38 G HN 1.170 nan 8.290 nan 0.000 0.566 39 D N -0.789 119.603 120.400 -0.014 0.000 2.636 39 D HA 0.180 4.820 4.640 -0.000 0.000 0.270 39 D C 0.657 176.963 176.300 0.009 0.000 1.430 39 D CA 0.620 54.621 54.000 0.003 0.000 0.796 39 D CB -1.201 39.599 40.800 0.001 0.000 1.117 39 D HN 0.893 nan 8.370 nan 0.000 0.480 40 N N -1.199 117.500 118.700 -0.003 0.000 2.143 40 N HA 0.113 4.853 4.740 -0.000 0.000 0.229 40 N C -0.698 174.810 175.510 -0.002 0.000 1.294 40 N CA -0.433 52.613 53.050 -0.007 0.000 0.883 40 N CB 0.985 39.450 38.487 -0.037 0.000 1.148 40 N HN -0.134 nan 8.380 nan 0.000 0.511 41 T N 0.708 115.269 114.554 0.011 0.000 2.956 41 T HA 0.418 4.768 4.350 -0.000 0.000 0.312 41 T C -1.356 173.383 174.700 0.066 0.000 1.151 41 T CA -0.460 61.656 62.100 0.027 0.000 1.024 41 T CB 2.844 71.702 68.868 -0.015 0.000 1.140 41 T HN -0.099 nan 8.240 nan 0.000 0.473 42 V N 2.704 122.680 119.914 0.103 0.000 2.623 42 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 42 V C -0.660 175.518 176.094 0.140 0.000 1.054 42 V CA -0.762 61.620 62.300 0.137 0.000 0.882 42 V CB 2.180 34.114 31.823 0.185 0.000 1.002 42 V HN 0.742 nan 8.190 nan 0.000 0.424 43 V N 3.791 123.783 119.914 0.130 0.000 2.347 43 V HA 0.657 4.777 4.120 -0.000 0.000 0.280 43 V C 0.751 176.923 176.094 0.129 0.000 1.021 43 V CA -0.274 62.102 62.300 0.127 0.000 0.847 43 V CB 1.601 33.483 31.823 0.099 0.000 0.990 43 V HN 0.962 nan 8.190 nan 0.000 0.444 44 G N 5.563 114.442 108.800 0.131 0.000 2.322 44 G HA2 0.704 4.664 3.960 -0.000 0.000 0.309 44 G HA3 0.704 4.664 3.960 -0.000 0.000 0.309 44 G C -0.765 174.197 174.900 0.104 0.000 1.121 44 G CA -0.358 44.818 45.100 0.127 0.000 0.886 44 G HN 0.614 nan 8.290 nan 0.000 0.447 45 I N 1.783 122.414 120.570 0.102 0.000 2.509 45 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 45 I C 0.205 176.383 176.117 0.102 0.000 1.020 45 I CA -0.685 60.666 61.300 0.085 0.000 1.088 45 I CB 2.438 40.484 38.000 0.077 0.000 1.267 45 I HN 0.571 nan 8.210 nan 0.000 0.430 46 S N 3.389 119.148 115.700 0.098 0.000 2.599 46 S HA 1.011 5.481 4.470 -0.000 0.000 0.294 46 S C -0.149 174.532 174.600 0.135 0.000 1.094 46 S CA -0.106 58.169 58.200 0.124 0.000 0.931 46 S CB 2.299 65.581 63.200 0.138 0.000 1.093 46 S HN 1.308 nan 8.310 nan 0.000 0.488 47 G N 1.262 110.161 108.800 0.164 0.000 2.384 47 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.200 47 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.200 47 G C -1.039 173.973 174.900 0.186 0.000 1.205 47 G CA -0.194 45.033 45.100 0.211 0.000 1.116 47 G HN 1.086 nan 8.290 nan 0.000 0.547 48 D N 0.463 120.988 120.400 0.209 0.000 2.401 48 D HA 0.390 5.030 4.640 -0.000 0.000 0.254 48 D C 1.928 178.306 176.300 0.131 0.000 1.192 48 D CA 0.178 54.263 54.000 0.140 0.000 0.885 48 D CB 0.283 41.164 40.800 0.136 0.000 1.147 48 D HN 0.414 nan 8.370 nan 0.000 0.478 49 I N 2.507 123.149 120.570 0.121 0.000 2.315 49 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 49 I C 2.348 178.520 176.117 0.091 0.000 1.117 49 I CA 0.842 62.209 61.300 0.110 0.000 1.404 49 I CB -0.437 37.636 38.000 0.121 0.000 1.071 49 I HN 0.509 nan 8.210 nan 0.000 0.419 50 S N 0.485 116.237 115.700 0.086 0.000 2.382 50 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 50 S C 1.622 176.280 174.600 0.095 0.000 1.027 50 S CA 1.470 59.714 58.200 0.074 0.000 0.991 50 S CB -0.386 62.850 63.200 0.059 0.000 0.823 50 S HN 0.345 nan 8.310 nan 0.000 0.469 51 D N 1.003 121.465 120.400 0.103 0.000 2.178 51 D HA 0.004 4.644 4.640 -0.000 0.000 0.202 51 D C 1.852 178.245 176.300 0.155 0.000 0.974 51 D CA 1.037 55.112 54.000 0.126 0.000 0.841 51 D CB -0.379 40.495 40.800 0.124 0.000 0.953 51 D HN 0.491 nan 8.370 nan 0.000 0.478 52 M N 0.350 120.023 119.600 0.121 0.000 2.067 52 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 52 M C 1.873 178.226 176.300 0.088 0.000 1.069 52 M CA 1.513 56.874 55.300 0.101 0.000 1.117 52 M CB -0.027 32.629 32.600 0.093 0.000 1.334 52 M HN -0.096 nan 8.290 nan 0.000 0.407 53 Q N -1.200 118.650 119.800 0.083 0.000 2.197 53 Q HA -0.287 4.053 4.340 -0.000 0.000 0.207 53 Q C 1.875 177.915 176.000 0.067 0.000 0.984 53 Q CA 2.058 57.896 55.803 0.058 0.000 0.869 53 Q CB -0.533 28.233 28.738 0.046 0.000 0.906 53 Q HN 0.712 nan 8.270 nan 0.000 0.426 54 H N 0.627 119.712 119.070 0.024 0.000 2.326 54 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 54 H C 1.742 177.086 175.328 0.028 0.000 1.081 54 H CA 1.512 57.574 56.048 0.024 0.000 1.334 54 H CB -0.063 29.714 29.762 0.025 0.000 1.385 54 H HN 0.135 nan 8.280 nan 0.000 0.504 55 I N 0.352 120.914 120.570 -0.013 0.000 2.614 55 I HA -0.173 3.997 4.170 -0.000 0.000 0.258 55 I C 2.326 178.413 176.117 -0.051 0.000 1.189 55 I CA 1.123 62.395 61.300 -0.047 0.000 1.462 55 I CB -0.257 37.765 38.000 0.037 0.000 1.092 55 I HN 0.447 nan 8.210 nan 0.000 0.442 56 E N 0.846 121.026 120.200 -0.034 0.000 2.047 56 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 56 E C 2.335 178.900 176.600 -0.058 0.000 0.987 56 E CA 0.930 57.314 56.400 -0.027 0.000 0.799 56 E CB 0.012 29.706 29.700 -0.010 0.000 0.752 56 E HN 0.334 nan 8.360 nan 0.000 0.449 57 R N 0.551 120.996 120.500 -0.093 0.000 2.096 57 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 57 R C 2.434 178.665 176.300 -0.115 0.000 1.127 57 R CA 0.810 56.849 56.100 -0.101 0.000 0.968 57 R CB -0.118 30.118 30.300 -0.107 0.000 0.861 57 R HN 0.163 nan 8.270 nan 0.000 0.440 58 L N 0.529 121.657 121.223 -0.159 0.000 2.046 58 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 58 L C 2.408 179.257 176.870 -0.036 0.000 1.077 58 L CA 1.213 56.009 54.840 -0.073 0.000 0.747 58 L CB -0.424 41.628 42.059 -0.010 0.000 0.896 58 L HN 0.283 nan 8.230 nan 0.000 0.432 59 L N -0.374 120.832 121.223 -0.028 0.000 2.046 59 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 59 L C 2.678 179.502 176.870 -0.077 0.000 1.077 59 L CA 1.383 56.201 54.840 -0.038 0.000 0.747 59 L CB -0.434 41.619 42.059 -0.011 0.000 0.896 59 L HN 0.232 nan 8.230 nan 0.000 0.432 60 K N -0.149 120.207 120.400 -0.073 0.000 2.057 60 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 60 K C 1.654 178.189 176.600 -0.107 0.000 1.049 60 K CA 1.544 57.782 56.287 -0.082 0.000 0.931 60 K CB -0.208 32.251 32.500 -0.068 0.000 0.714 60 K HN 0.244 nan 8.250 nan 0.000 0.440 61 D N 1.245 121.581 120.400 -0.107 0.000 2.144 61 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 61 D C 1.793 177.985 176.300 -0.180 0.000 0.984 61 D CA 0.631 54.555 54.000 -0.126 0.000 0.834 61 D CB -0.132 40.614 40.800 -0.090 0.000 0.955 61 D HN 0.058 nan 8.370 nan 0.000 0.465 62 L N 0.244 121.347 121.223 -0.200 0.000 2.046 62 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 62 L C 2.132 178.869 176.870 -0.222 0.000 1.077 62 L CA 0.888 55.565 54.840 -0.272 0.000 0.747 62 L CB -0.042 41.816 42.059 -0.335 0.000 0.896 62 L HN -0.022 nan 8.230 nan 0.000 0.432 63 V N -0.668 119.140 119.914 -0.177 0.000 2.270 63 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 63 V C 2.517 178.483 176.094 -0.212 0.000 1.043 63 V CA 2.328 64.533 62.300 -0.157 0.000 1.014 63 V CB -0.769 30.983 31.823 -0.117 0.000 0.645 63 V HN 0.495 nan 8.190 nan 0.000 0.447 64 T N -0.525 113.881 114.554 -0.247 0.000 2.665 64 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 64 T C 1.912 176.188 174.700 -0.708 0.000 1.035 64 T CA 2.040 63.916 62.100 -0.372 0.000 1.151 64 T CB -0.240 68.446 68.868 -0.303 0.000 0.862 64 T HN 0.470 nan 8.240 nan 0.000 0.438 65 E N 1.062 120.914 120.200 -0.580 0.000 2.077 65 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 65 E C 2.055 178.441 176.600 -0.357 0.000 0.989 65 E CA 1.000 57.060 56.400 -0.567 0.000 0.800 65 E CB -0.321 29.221 29.700 -0.264 0.000 0.746 65 E HN 0.425 nan 8.360 nan 0.000 0.452 66 N N -0.611 117.939 118.700 -0.251 0.000 2.289 66 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 66 N C 1.332 176.776 175.510 -0.110 0.000 1.016 66 N CA 1.207 54.171 53.050 -0.143 0.000 0.872 66 N CB -0.108 38.312 38.487 -0.111 0.000 0.973 66 N HN 0.214 nan 8.380 nan 0.000 0.433 67 A N -0.705 122.011 122.820 -0.173 0.000 2.016 67 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 67 A C 0.628 178.238 177.584 0.042 0.000 1.162 67 A CA 0.439 52.425 52.037 -0.085 0.000 0.662 67 A CB -0.719 18.215 19.000 -0.111 0.000 0.812 67 A HN 0.388 nan 8.150 nan 0.000 0.450 68 Y N 0.984 121.266 120.300 -0.029 0.000 2.711 68 Y HA 0.042 4.592 4.550 -0.000 0.000 0.359 68 Y C 0.959 176.845 175.900 -0.023 0.000 1.199 68 Y CA -0.766 57.319 58.100 -0.025 0.000 1.275 68 Y CB -1.892 36.551 38.460 -0.028 0.000 1.235 68 Y HN 0.267 nan 8.280 nan 0.000 0.472 69 L N -0.737 120.492 121.223 0.009 0.000 4.565 69 L HA -0.317 4.023 4.340 -0.000 0.000 0.545 69 L C 1.037 177.912 176.870 0.009 0.000 0.922 69 L CA 0.568 55.414 54.840 0.009 0.000 0.862 69 L CB -1.555 40.511 42.059 0.012 0.000 1.876 69 L HN 0.378 nan 8.230 nan 0.000 0.927 70 A N -0.281 122.542 122.820 0.005 0.000 2.535 70 A HA 0.462 4.782 4.320 -0.000 0.000 0.290 70 A C 0.968 178.549 177.584 -0.005 0.000 1.270 70 A CA 0.960 52.996 52.037 -0.002 0.000 0.937 70 A CB 0.047 19.042 19.000 -0.009 0.000 1.096 70 A HN 0.645 nan 8.150 nan 0.000 0.534 71 A N 2.451 125.298 122.820 0.045 0.000 1.592 71 A HA 0.635 4.955 4.320 -0.000 0.000 0.195 71 A C 1.303 178.924 177.584 0.061 0.000 1.632 71 A CA 0.930 52.983 52.037 0.026 0.000 1.481 71 A CB -1.136 17.863 19.000 -0.002 0.000 1.388 71 A HN 2.292 nan 8.150 nan 0.000 0.540 75 E N 2.350 122.334 120.200 -0.360 0.000 2.250 75 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 75 E C -1.927 174.380 176.600 -0.489 0.000 1.018 75 E CA -1.718 54.307 56.400 -0.625 0.000 0.873 75 E CB 1.765 30.681 29.700 -1.306 0.000 1.134 75 E HN 0.259 nan 8.360 nan 0.000 0.403 76 P HA -0.136 nan 4.420 nan 0.000 0.217 76 P C 1.374 178.181 177.300 -0.821 0.000 1.151 76 P CA 1.548 64.326 63.100 -0.536 0.000 0.828 76 P CB 0.211 31.598 31.700 -0.522 0.000 0.788 77 S N -2.037 113.085 115.700 -0.964 0.000 2.399 77 S HA -0.206 4.264 4.470 -0.000 0.000 0.231 77 S C 1.768 176.324 174.600 -0.074 0.000 1.022 77 S CA 1.120 58.927 58.200 -0.654 0.000 0.983 77 S CB -1.643 61.377 63.200 -0.299 0.000 0.803 77 S HN 0.049 nan 8.310 nan 0.000 0.480 78 Y N 1.794 122.019 120.300 -0.126 0.000 2.220 78 Y HA 0.238 4.788 4.550 -0.000 0.000 0.291 78 Y C 2.323 178.225 175.900 0.004 0.000 1.129 78 Y CA -0.562 57.516 58.100 -0.037 0.000 1.161 78 Y CB -1.106 37.319 38.460 -0.059 0.000 0.997 78 Y HN 0.249 nan 8.280 nan 0.000 0.522 79 I N -1.104 119.530 120.570 0.107 0.000 2.286 79 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 79 I C 2.301 178.514 176.117 0.159 0.000 1.115 79 I CA 1.601 62.961 61.300 0.100 0.000 1.392 79 I CB -0.461 37.554 38.000 0.025 0.000 1.065 79 I HN 0.095 nan 8.210 nan 0.000 0.418 80 F N 1.854 121.800 119.950 -0.008 0.000 2.149 80 F HA -0.170 4.357 4.527 -0.000 0.000 0.294 80 F C 2.458 178.319 175.800 0.101 0.000 1.095 80 F CA 1.580 59.619 58.000 0.064 0.000 1.276 80 F CB -0.099 38.980 39.000 0.132 0.000 1.023 80 F HN -0.094 nan 8.300 nan 0.000 0.480 81 E N -0.395 119.957 120.200 0.252 0.000 2.118 81 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 81 E C 2.003 178.616 176.600 0.021 0.000 0.992 81 E CA 1.773 58.262 56.400 0.149 0.000 0.804 81 E CB -0.768 29.066 29.700 0.224 0.000 0.741 81 E HN 0.626 nan 8.360 nan 0.000 0.458 82 Y N 0.438 120.710 120.300 -0.048 0.000 2.109 82 Y HA -0.144 4.406 4.550 0.000 0.000 0.285 82 Y C 1.892 177.722 175.900 -0.116 0.000 1.131 82 Y CA 1.854 59.918 58.100 -0.060 0.000 1.121 82 Y CB -0.466 37.974 38.460 -0.034 0.000 0.987 82 Y HN 0.027 nan 8.280 nan 0.000 0.495 83 L N -0.054 121.035 121.223 -0.224 0.000 2.042 83 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 83 L C 2.779 179.401 176.870 -0.413 0.000 1.076 83 L CA 1.301 55.930 54.840 -0.351 0.000 0.749 83 L CB -1.115 40.816 42.059 -0.214 0.000 0.893 83 L HN 0.403 nan 8.230 nan 0.000 0.432 84 A N -0.499 121.997 122.820 -0.540 0.000 1.933 84 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 84 A C 2.350 179.794 177.584 -0.235 0.000 1.175 84 A CA 2.323 54.074 52.037 -0.477 0.000 0.628 84 A CB -0.865 17.764 19.000 -0.618 0.000 0.814 84 A HN 0.387 nan 8.150 nan 0.000 0.444 85 T N -0.322 114.104 114.554 -0.214 0.000 2.708 85 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 85 T C 1.896 176.518 174.700 -0.130 0.000 1.037 85 T CA 1.690 63.717 62.100 -0.122 0.000 1.146 85 T CB -0.431 68.369 68.868 -0.112 0.000 0.865 85 T HN 0.171 nan 8.240 nan 0.000 0.435 86 V N 1.755 121.506 119.914 -0.271 0.000 2.295 86 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 86 V C 2.614 178.622 176.094 -0.143 0.000 1.049 86 V CA 1.334 63.491 62.300 -0.238 0.000 1.024 86 V CB -0.576 31.031 31.823 -0.361 0.000 0.648 86 V HN 0.419 nan 8.190 nan 0.000 0.447 87 M N -0.975 118.535 119.600 -0.150 0.000 2.080 87 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 87 M C 2.226 178.490 176.300 -0.060 0.000 1.068 87 M CA 1.953 57.187 55.300 -0.111 0.000 1.109 87 M CB -1.335 31.182 32.600 -0.138 0.000 1.342 87 M HN 0.489 nan 8.290 nan 0.000 0.405 88 Y N 0.920 121.139 120.300 -0.135 0.000 2.242 88 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 88 Y C 2.527 178.380 175.900 -0.079 0.000 1.137 88 Y CA 1.630 59.672 58.100 -0.097 0.000 1.181 88 Y CB -0.035 38.377 38.460 -0.080 0.000 0.989 88 Y HN 0.324 nan 8.280 nan 0.000 0.527 89 Q N -0.446 119.306 119.800 -0.081 0.000 2.084 89 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 89 Q C 2.268 178.170 176.000 -0.163 0.000 0.978 89 Q CA 1.182 56.910 55.803 -0.124 0.000 0.844 89 Q CB -0.073 28.633 28.738 -0.054 0.000 0.898 89 Q HN 0.321 nan 8.270 nan 0.000 0.426 90 R N 1.049 121.468 120.500 -0.135 0.000 2.092 90 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 90 R C 0.988 177.199 176.300 -0.148 0.000 1.119 90 R CA 0.765 56.794 56.100 -0.118 0.000 0.970 90 R CB -0.508 29.738 30.300 -0.091 0.000 0.864 90 R HN 0.183 nan 8.270 nan 0.000 0.440 91 R N 1.555 121.932 120.500 -0.205 0.000 2.605 91 R HA 0.059 4.399 4.340 -0.000 0.000 0.271 91 R C 0.208 176.355 176.300 -0.255 0.000 1.418 91 R CA 0.372 56.340 56.100 -0.221 0.000 1.102 91 R CB -0.091 30.068 30.300 -0.235 0.000 1.131 91 R HN -0.150 nan 8.270 nan 0.000 0.554 92 M N 2.400 121.955 119.600 -0.076 0.000 2.723 92 M HA 0.155 4.635 4.480 -0.000 0.000 0.270 92 M C -0.294 175.995 176.300 -0.018 0.000 1.282 92 M CA 0.153 55.426 55.300 -0.046 0.000 0.995 92 M CB -0.979 31.605 32.600 -0.028 0.000 1.430 92 M HN 0.784 nan 8.290 nan 0.000 0.477 93 N N 1.699 120.381 118.700 -0.030 0.000 2.722 93 N HA 0.212 4.952 4.740 -0.000 0.000 0.242 93 N C -2.940 172.563 175.510 -0.013 0.000 1.398 93 N CA -0.954 52.096 53.050 -0.000 0.000 0.755 93 N CB 2.077 40.555 38.487 -0.014 0.000 1.268 93 N HN -0.029 nan 8.380 nan 0.000 0.522 94 P HA 0.131 nan 4.420 nan 0.000 0.274 94 P C -0.524 176.795 177.300 0.032 0.000 1.246 94 P CA -0.330 62.742 63.100 -0.046 0.000 0.795 94 P CB 1.672 33.268 31.700 -0.173 0.000 1.006 95 L N 1.895 123.112 121.223 -0.010 0.000 2.259 95 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 95 L C 0.894 177.802 176.870 0.064 0.000 1.051 95 L CA -0.545 54.322 54.840 0.045 0.000 0.824 95 L CB 0.248 42.316 42.059 0.016 0.000 1.206 95 L HN 0.471 nan 8.230 nan 0.000 0.429 96 W N 5.630 126.921 121.300 -0.015 0.000 1.282 96 W HA 0.044 4.704 4.660 -0.000 0.000 0.527 96 W C -0.452 176.071 176.519 0.007 0.000 0.616 96 W CA 0.108 57.452 57.345 -0.003 0.000 2.357 96 W CB -0.237 29.226 29.460 0.004 0.000 1.453 96 W HN 0.652 nan 8.180 nan 0.000 0.188 97 N N 0.979 119.703 118.700 0.039 0.000 2.571 97 N HA 0.676 5.416 4.740 -0.000 0.000 0.273 97 N C -1.362 174.112 175.510 -0.060 0.000 1.340 97 N CA -0.815 52.258 53.050 0.037 0.000 0.789 97 N CB 1.568 40.075 38.487 0.034 0.000 1.514 97 N HN -0.015 nan 8.380 nan 0.000 0.499 98 A N 0.964 123.757 122.820 -0.044 0.000 2.357 98 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 98 A C -1.357 176.134 177.584 -0.155 0.000 1.121 98 A CA -0.469 51.479 52.037 -0.148 0.000 0.742 98 A CB 0.251 19.280 19.000 0.047 0.000 1.181 98 A HN 0.476 nan 8.150 nan 0.000 0.454 99 I N 2.471 122.850 120.570 -0.318 0.000 2.530 99 I HA 0.533 4.703 4.170 -0.000 0.000 0.297 99 I C -0.330 175.722 176.117 -0.108 0.000 1.011 99 I CA -0.963 60.247 61.300 -0.150 0.000 1.107 99 I CB 1.520 39.453 38.000 -0.112 0.000 1.285 99 I HN 0.530 nan 8.210 nan 0.000 0.436 100 I N 4.987 125.596 120.570 0.064 0.000 2.447 100 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 100 I C -0.618 175.616 176.117 0.194 0.000 1.023 100 I CA -0.779 60.614 61.300 0.156 0.000 1.083 100 I CB 2.328 40.434 38.000 0.176 0.000 1.245 100 I HN 0.095 nan 8.210 nan 0.000 0.434 101 V N 5.833 125.918 119.914 0.285 0.000 2.350 101 V HA 0.661 4.781 4.120 -0.000 0.000 0.276 101 V C 0.275 176.561 176.094 0.319 0.000 1.028 101 V CA -0.344 62.153 62.300 0.328 0.000 0.860 101 V CB 1.293 33.427 31.823 0.519 0.000 0.990 101 V HN 0.799 nan 8.190 nan 0.000 0.453 102 A N 4.059 127.019 122.820 0.233 0.000 2.342 102 A HA 1.019 5.339 4.320 -0.000 0.000 0.323 102 A C 0.195 177.885 177.584 0.177 0.000 1.125 102 A CA 0.141 52.300 52.037 0.203 0.000 0.785 102 A CB 1.688 20.774 19.000 0.144 0.000 1.221 102 A HN 1.240 nan 8.150 nan 0.000 0.463 103 G N -0.646 108.262 108.800 0.180 0.000 2.428 103 G HA2 0.543 4.503 3.960 -0.000 0.000 0.304 103 G HA3 0.543 4.503 3.960 -0.000 0.000 0.304 103 G C -1.881 173.068 174.900 0.082 0.000 1.303 103 G CA -0.190 44.971 45.100 0.101 0.000 0.825 103 G HN 1.224 nan 8.290 nan 0.000 0.484 104 V N 1.330 121.258 119.914 0.023 0.000 2.483 104 V HA 0.363 4.483 4.120 -0.000 0.000 0.297 104 V C 0.701 176.775 176.094 -0.033 0.000 1.027 104 V CA -0.668 61.632 62.300 -0.000 0.000 0.855 104 V CB 1.466 33.277 31.823 -0.019 0.000 0.995 104 V HN 0.751 nan 8.190 nan 0.000 0.424 105 Q N 3.587 123.371 119.800 -0.028 0.000 1.941 105 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 105 Q C 2.196 178.157 176.000 -0.065 0.000 0.982 105 Q CA 1.968 57.726 55.803 -0.075 0.000 0.839 105 Q CB -0.509 28.203 28.738 -0.043 0.000 0.904 105 Q HN 0.997 nan 8.270 nan 0.000 0.427 106 G N 1.424 110.212 108.800 -0.022 0.000 2.498 106 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 106 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 106 G C 0.084 174.965 174.900 -0.031 0.000 1.119 106 G CA 0.260 45.345 45.100 -0.025 0.000 0.766 106 G HN 0.232 nan 8.290 nan 0.000 0.552 107 D N 0.667 121.054 120.400 -0.021 0.000 2.443 107 D HA 0.276 4.916 4.640 -0.000 0.000 0.239 107 D C 0.494 176.786 176.300 -0.013 0.000 1.136 107 D CA 0.326 54.315 54.000 -0.019 0.000 0.879 107 D CB 0.678 41.477 40.800 0.000 0.000 1.195 107 D HN 0.185 nan 8.370 nan 0.000 0.443 108 Q N 0.715 120.492 119.800 -0.039 0.000 2.293 108 Q HA 0.442 4.782 4.340 -0.000 0.000 0.251 108 Q C -0.759 175.252 176.000 0.018 0.000 0.930 108 Q CA -0.168 55.610 55.803 -0.040 0.000 0.893 108 Q CB 0.832 29.502 28.738 -0.113 0.000 1.215 108 Q HN 0.395 nan 8.270 nan 0.000 0.425 109 F N 2.834 122.730 119.950 -0.090 0.000 2.477 109 F HA 0.594 5.121 4.527 0.000 0.000 0.335 109 F C -1.721 174.028 175.800 -0.084 0.000 1.130 109 F CA -1.141 56.801 58.000 -0.096 0.000 0.948 109 F CB 0.971 39.913 39.000 -0.097 0.000 1.154 109 F HN 0.429 nan 8.300 nan 0.000 0.439 110 L N 7.254 128.095 121.223 -0.637 0.000 2.555 110 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 110 L C -1.282 175.245 176.870 -0.571 0.000 0.972 110 L CA -0.200 54.418 54.840 -0.371 0.000 0.876 110 L CB 1.320 43.279 42.059 -0.166 0.000 1.216 110 L HN 0.767 nan 8.230 nan 0.000 0.415 111 R N 2.690 122.894 120.500 -0.493 0.000 2.774 111 R HA 0.545 4.885 4.340 -0.000 0.000 0.272 111 R C -2.001 174.274 176.300 -0.040 0.000 1.000 111 R CA -0.721 55.084 56.100 -0.493 0.000 0.906 111 R CB 2.049 31.618 30.300 -1.218 0.000 1.227 111 R HN 0.558 nan 8.270 nan 0.000 0.468 112 Y N 2.057 122.269 120.300 -0.146 0.000 2.468 112 Y HA 0.711 5.261 4.550 -0.000 0.000 0.342 112 Y C -1.623 174.272 175.900 -0.007 0.000 1.021 112 Y CA -0.666 57.375 58.100 -0.098 0.000 1.079 112 Y CB 2.011 40.205 38.460 -0.443 0.000 1.226 112 Y HN 0.336 nan 8.280 nan 0.000 0.460 113 V N 6.127 125.695 119.914 -0.578 0.000 2.891 113 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 113 V C -1.805 173.865 176.094 -0.708 0.000 1.171 113 V CA -0.430 61.594 62.300 -0.461 0.000 0.943 113 V CB 1.871 33.504 31.823 -0.316 0.000 1.037 113 V HN 1.058 nan 8.190 nan 0.000 0.427 114 N N 4.408 122.849 118.700 -0.431 0.000 3.091 114 N HA 0.422 5.162 4.740 -0.000 0.000 0.329 114 N C 0.891 176.291 175.510 -0.184 0.000 1.430 114 N CA -0.313 52.553 53.050 -0.306 0.000 0.755 114 N CB 0.693 39.090 38.487 -0.150 0.000 1.626 114 N HN 0.725 nan 8.380 nan 0.000 0.614 115 L N -2.307 118.796 121.223 -0.199 0.000 2.349 115 L HA 0.110 4.450 4.340 -0.000 0.000 0.220 115 L C 0.799 177.552 176.870 -0.195 0.000 1.130 115 L CA 1.371 56.067 54.840 -0.240 0.000 0.791 115 L CB -0.511 41.282 42.059 -0.443 0.000 0.918 115 L HN 0.421 nan 8.230 nan 0.000 0.444 116 L N 0.393 121.542 121.223 -0.123 0.000 2.529 116 L HA 0.295 4.635 4.340 -0.000 0.000 0.223 116 L C 1.695 178.603 176.870 0.063 0.000 1.113 116 L CA 0.600 55.408 54.840 -0.053 0.000 0.861 116 L CB -0.117 41.935 42.059 -0.010 0.000 1.012 116 L HN 0.603 nan 8.230 nan 0.000 0.461 117 G N -0.071 108.759 108.800 0.049 0.000 2.175 117 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 117 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 117 G C 0.349 175.306 174.900 0.094 0.000 0.982 117 G CA 0.046 45.230 45.100 0.139 0.000 0.641 117 G HN 0.070 nan 8.290 nan 0.000 0.527 118 V N 2.065 122.040 119.914 0.103 0.000 2.763 118 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 118 V C 1.040 177.208 176.094 0.123 0.000 1.059 118 V CA 1.180 63.566 62.300 0.144 0.000 1.138 118 V CB 1.156 33.114 31.823 0.225 0.000 0.940 118 V HN 1.050 nan 8.190 nan 0.000 0.489 119 T N 2.581 117.223 114.554 0.147 0.000 2.903 119 T HA 0.838 5.188 4.350 -0.000 0.000 0.299 119 T C -1.119 173.670 174.700 0.149 0.000 1.093 119 T CA -0.700 61.474 62.100 0.122 0.000 1.002 119 T CB 2.131 71.165 68.868 0.278 0.000 1.127 119 T HN 0.914 nan 8.240 nan 0.000 0.488 120 Y N -1.991 118.425 120.300 0.192 0.000 2.732 120 Y HA 0.773 5.323 4.550 -0.000 0.000 0.342 120 Y C -1.104 174.768 175.900 -0.046 0.000 1.203 120 Y CA -1.292 56.827 58.100 0.032 0.000 1.092 120 Y CB 0.594 39.045 38.460 -0.015 0.000 1.345 120 Y HN 0.765 nan 8.280 nan 0.000 0.458 121 S N 0.798 116.572 115.700 0.122 0.000 2.568 121 S HA 0.881 5.351 4.470 -0.000 0.000 0.293 121 S C -1.188 173.411 174.600 -0.001 0.000 1.089 121 S CA -0.538 57.644 58.200 -0.029 0.000 0.945 121 S CB 1.893 64.977 63.200 -0.194 0.000 1.077 121 S HN 0.911 nan 8.310 nan 0.000 0.485 122 S N 0.579 116.258 115.700 -0.036 0.000 2.565 122 S HA 0.461 4.931 4.470 -0.000 0.000 0.274 122 S C -2.601 171.970 174.600 -0.048 0.000 1.144 122 S CA -0.964 57.211 58.200 -0.042 0.000 0.849 122 S CB 1.006 64.185 63.200 -0.035 0.000 1.103 122 S HN 0.307 nan 8.310 nan 0.000 0.455 123 P HA 0.005 nan 4.420 nan 0.000 0.220 123 P C 0.322 177.613 177.300 -0.014 0.000 1.144 123 P CA 1.404 64.484 63.100 -0.033 0.000 0.800 123 P CB -0.017 31.668 31.700 -0.025 0.000 0.772 124 T N -3.349 111.198 114.554 -0.011 0.000 2.906 124 T HA 0.694 5.044 4.350 -0.000 0.000 0.295 124 T C -1.066 173.640 174.700 0.011 0.000 1.061 124 T CA -0.867 61.236 62.100 0.005 0.000 1.000 124 T CB 1.398 70.268 68.868 0.004 0.000 1.103 124 T HN -0.214 nan 8.240 nan 0.000 0.486 125 L N 1.169 122.413 121.223 0.035 0.000 2.513 125 L HA 0.834 5.174 4.340 -0.000 0.000 0.261 125 L C -0.678 176.237 176.870 0.075 0.000 0.945 125 L CA -1.125 53.752 54.840 0.063 0.000 0.848 125 L CB 2.162 44.287 42.059 0.110 0.000 1.334 125 L HN 1.145 nan 8.230 nan 0.000 0.407 126 A N 0.900 123.759 122.820 0.065 0.000 2.572 126 A HA 0.884 5.204 4.320 -0.000 0.000 0.295 126 A C -0.651 176.990 177.584 0.094 0.000 1.072 126 A CA -0.438 51.646 52.037 0.078 0.000 0.691 126 A CB 2.161 21.184 19.000 0.039 0.000 1.291 126 A HN 0.626 nan 8.150 nan 0.000 0.404 127 T N -1.081 113.561 114.554 0.146 0.000 2.940 127 T HA 0.744 5.094 4.350 -0.000 0.000 0.288 127 T C 0.962 175.732 174.700 0.116 0.000 1.033 127 T CA 0.607 62.818 62.100 0.185 0.000 1.033 127 T CB 1.148 70.176 68.868 0.267 0.000 1.079 127 T HN 2.677 nan 8.240 nan 0.000 0.496 128 G N 1.551 110.404 108.800 0.087 0.000 2.634 128 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.309 128 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.309 128 G C 0.492 175.411 174.900 0.031 0.000 1.265 128 G CA 0.752 45.887 45.100 0.060 0.000 0.998 128 G HN 0.769 nan 8.290 nan 0.000 0.551 129 F N 2.401 122.434 119.950 0.139 0.000 2.154 129 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 129 F C 2.998 178.863 175.800 0.108 0.000 1.087 129 F CA 2.584 60.691 58.000 0.178 0.000 1.274 129 F CB -0.771 38.311 39.000 0.137 0.000 1.009 129 F HN 0.528 nan 8.300 nan 0.000 0.485 130 G N -1.061 107.889 108.800 0.249 0.000 2.470 130 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 130 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 130 G C 1.840 176.767 174.900 0.044 0.000 1.121 130 G CA 0.684 45.866 45.100 0.137 0.000 0.766 130 G HN 0.491 nan 8.290 nan 0.000 0.553 131 A N 0.287 123.064 122.820 -0.072 0.000 2.015 131 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 131 A C 2.011 179.446 177.584 -0.249 0.000 1.163 131 A CA 1.747 53.649 52.037 -0.225 0.000 0.646 131 A CB -0.438 18.322 19.000 -0.400 0.000 0.806 131 A HN 0.554 nan 8.150 nan 0.000 0.448 132 H N -1.953 117.151 119.070 0.055 0.000 2.486 132 H HA 0.266 4.822 4.556 0.000 0.000 0.287 132 H C 1.986 177.363 175.328 0.082 0.000 1.010 132 H CA 1.204 57.286 56.048 0.057 0.000 1.324 132 H CB 0.113 29.913 29.762 0.063 0.000 1.446 132 H HN 0.385 nan 8.280 nan 0.000 0.537 133 M N -0.613 119.123 119.600 0.226 0.000 2.730 133 M HA 0.258 4.738 4.480 -0.000 0.000 0.258 133 M C 2.303 178.656 176.300 0.088 0.000 1.279 133 M CA 0.657 56.050 55.300 0.154 0.000 1.183 133 M CB 0.427 33.128 32.600 0.169 0.000 1.291 133 M HN 0.277 nan 8.290 nan 0.000 0.518 134 A N 1.216 124.081 122.820 0.075 0.000 1.854 134 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 134 A C 1.853 179.451 177.584 0.024 0.000 1.192 134 A CA 1.455 53.515 52.037 0.039 0.000 0.611 134 A CB -0.732 18.288 19.000 0.033 0.000 0.832 134 A HN 0.393 nan 8.150 nan 0.000 0.442 135 N N 0.299 119.008 118.700 0.015 0.000 2.061 135 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 135 N C -0.725 174.786 175.510 0.002 0.000 1.030 135 N CA 2.011 55.059 53.050 -0.003 0.000 0.856 135 N CB -1.637 36.832 38.487 -0.030 0.000 1.023 135 N HN 0.304 nan 8.380 nan 0.000 0.424 136 P HA -0.082 nan 4.420 nan 0.000 0.215 136 P C 1.711 179.017 177.300 0.011 0.000 1.153 136 P CA 0.899 64.007 63.100 0.013 0.000 0.853 136 P CB 0.025 31.741 31.700 0.027 0.000 0.788 137 L N -1.464 119.768 121.223 0.015 0.000 1.988 137 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 137 L C 2.471 179.346 176.870 0.008 0.000 1.071 137 L CA 1.398 56.245 54.840 0.012 0.000 0.744 137 L CB -1.215 40.853 42.059 0.014 0.000 0.893 137 L HN -0.076 nan 8.230 nan 0.000 0.433 138 L N -0.472 120.756 121.223 0.008 0.000 2.127 138 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 138 L C 2.672 179.546 176.870 0.006 0.000 1.089 138 L CA 1.245 56.090 54.840 0.009 0.000 0.757 138 L CB -0.610 41.457 42.059 0.012 0.000 0.899 138 L HN 0.254 nan 8.230 nan 0.000 0.434 139 R N 0.227 120.728 120.500 0.001 0.000 2.235 139 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 139 R C 1.994 178.293 176.300 -0.003 0.000 1.059 139 R CA 0.656 56.754 56.100 -0.004 0.000 0.997 139 R CB -0.049 30.244 30.300 -0.012 0.000 0.884 139 R HN 0.327 nan 8.270 nan 0.000 0.462 140 K N 0.060 120.460 120.400 0.000 0.000 2.504 140 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 140 K C 0.390 176.991 176.600 0.002 0.000 1.036 140 K CA 0.335 56.622 56.287 -0.000 0.000 0.984 140 K CB 0.405 32.906 32.500 0.000 0.000 0.788 140 K HN -0.054 nan 8.250 nan 0.000 0.488 145 K N 0.811 121.228 120.400 0.029 0.000 2.426 145 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 145 K C 0.136 176.760 176.600 0.039 0.000 1.028 145 K CA 0.702 57.006 56.287 0.028 0.000 1.047 145 K CB 0.333 32.844 32.500 0.018 0.000 0.821 145 K HN 0.185 nan 8.250 nan 0.000 0.513 146 T N 1.806 116.396 114.554 0.061 0.000 2.837 146 T HA 0.165 4.515 4.350 -0.000 0.000 0.285 146 T C 0.124 174.891 174.700 0.112 0.000 0.984 146 T CA -0.622 61.523 62.100 0.076 0.000 1.049 146 T CB 1.592 70.517 68.868 0.095 0.000 0.947 146 T HN 0.196 nan 8.240 nan 0.000 0.472 147 T N -0.862 113.724 114.554 0.054 0.000 2.925 147 T HA 0.389 4.739 4.350 -0.000 0.000 0.285 147 T C 1.618 176.234 174.700 -0.140 0.000 1.021 147 T CA -0.927 61.184 62.100 0.019 0.000 1.042 147 T CB 0.986 69.851 68.868 -0.004 0.000 1.037 147 T HN 0.213 nan 8.240 nan 0.000 0.481 148 V N 1.471 121.175 119.914 -0.349 0.000 2.439 148 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 148 V C 2.697 178.593 176.094 -0.329 0.000 1.074 148 V CA 1.811 63.696 62.300 -0.692 0.000 1.076 148 V CB -1.541 29.917 31.823 -0.609 0.000 0.664 148 V HN 0.811 nan 8.190 nan 0.000 0.461 149 Q N 0.393 120.085 119.800 -0.179 0.000 1.993 149 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 149 Q C 2.353 178.303 176.000 -0.085 0.000 0.984 149 Q CA 2.009 57.748 55.803 -0.106 0.000 0.837 149 Q CB -0.929 27.772 28.738 -0.063 0.000 0.902 149 Q HN 0.517 nan 8.270 nan 0.000 0.423 150 V N 1.010 120.884 119.914 -0.067 0.000 2.255 150 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 150 V C 2.176 178.243 176.094 -0.044 0.000 1.051 150 V CA 1.961 64.238 62.300 -0.039 0.000 1.018 150 V CB -1.330 30.482 31.823 -0.018 0.000 0.641 150 V HN 0.470 nan 8.190 nan 0.000 0.445 151 A N -0.289 122.489 122.820 -0.070 0.000 1.851 151 A HA -0.328 3.992 4.320 -0.000 0.000 0.216 151 A C 2.304 179.852 177.584 -0.060 0.000 1.195 151 A CA 2.248 54.253 52.037 -0.054 0.000 0.622 151 A CB -0.749 18.205 19.000 -0.076 0.000 0.831 151 A HN 0.636 nan 8.150 nan 0.000 0.444 152 E N -0.456 119.679 120.200 -0.109 0.000 2.160 152 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 152 E C 1.970 178.555 176.600 -0.026 0.000 0.991 152 E CA 1.412 57.773 56.400 -0.064 0.000 0.810 152 E CB -0.134 29.515 29.700 -0.085 0.000 0.742 152 E HN 0.772 nan 8.360 nan 0.000 0.466 153 E N -0.234 119.947 120.200 -0.031 0.000 2.051 153 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 153 E C 1.936 178.532 176.600 -0.007 0.000 0.991 153 E CA 1.043 57.436 56.400 -0.013 0.000 0.799 153 E CB -0.149 29.542 29.700 -0.015 0.000 0.748 153 E HN 0.353 nan 8.360 nan 0.000 0.449 154 A N 1.259 124.073 122.820 -0.010 0.000 1.877 154 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 154 A C 2.216 179.792 177.584 -0.012 0.000 1.186 154 A CA 1.324 53.357 52.037 -0.006 0.000 0.620 154 A CB -0.696 18.305 19.000 0.000 0.000 0.822 154 A HN 0.350 nan 8.150 nan 0.000 0.443 155 I N -0.192 120.373 120.570 -0.009 0.000 2.163 155 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 155 I C 2.330 178.413 176.117 -0.057 0.000 1.085 155 I CA 1.501 62.789 61.300 -0.019 0.000 1.347 155 I CB -0.279 37.726 38.000 0.009 0.000 1.044 155 I HN 0.175 nan 8.210 nan 0.000 0.408 156 V N 0.971 120.875 119.914 -0.017 0.000 2.515 156 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 156 V C 2.199 178.254 176.094 -0.065 0.000 1.058 156 V CA 2.029 64.321 62.300 -0.013 0.000 1.064 156 V CB -0.974 30.901 31.823 0.085 0.000 0.675 156 V HN 0.559 nan 8.190 nan 0.000 0.461 157 N N 0.607 119.282 118.700 -0.041 0.000 2.250 157 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 157 N C 1.905 177.378 175.510 -0.061 0.000 1.017 157 N CA 1.314 54.342 53.050 -0.037 0.000 0.866 157 N CB 0.084 38.566 38.487 -0.008 0.000 0.985 157 N HN 0.433 nan 8.380 nan 0.000 0.429 158 A N 1.596 124.378 122.820 -0.064 0.000 1.902 158 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 158 A C 2.250 179.764 177.584 -0.118 0.000 1.181 158 A CA 1.121 53.122 52.037 -0.061 0.000 0.623 158 A CB -0.402 18.572 19.000 -0.044 0.000 0.818 158 A HN 0.286 nan 8.150 nan 0.000 0.443 159 M N -0.773 118.693 119.600 -0.224 0.000 2.159 159 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 159 M C 2.192 178.334 176.300 -0.264 0.000 1.063 159 M CA 1.799 56.882 55.300 -0.361 0.000 1.110 159 M CB -1.231 30.868 32.600 -0.835 0.000 1.374 159 M HN 0.612 nan 8.290 nan 0.000 0.411 160 R N 0.248 120.610 120.500 -0.229 0.000 2.081 160 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 160 R C 2.044 178.131 176.300 -0.356 0.000 1.131 160 R CA 1.420 57.357 56.100 -0.273 0.000 0.960 160 R CB -0.144 30.012 30.300 -0.241 0.000 0.856 160 R HN 0.194 nan 8.270 nan 0.000 0.436 161 V N 1.717 121.541 119.914 -0.151 0.000 2.287 161 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 161 V C 2.399 178.498 176.094 0.008 0.000 1.053 161 V CA 1.811 64.127 62.300 0.027 0.000 1.027 161 V CB -0.452 31.413 31.823 0.071 0.000 0.646 161 V HN 0.356 nan 8.190 nan 0.000 0.447 162 L N -1.361 119.842 121.223 -0.034 0.000 2.131 162 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 162 L C 2.475 179.333 176.870 -0.019 0.000 1.092 162 L CA 1.714 56.531 54.840 -0.038 0.000 0.759 162 L CB -0.685 41.359 42.059 -0.025 0.000 0.903 162 L HN 0.393 nan 8.230 nan 0.000 0.435 163 Y N -0.726 119.480 120.300 -0.156 0.000 2.373 163 Y HA -0.208 4.342 4.550 0.000 0.000 0.293 163 Y C 2.249 178.150 175.900 0.002 0.000 1.129 163 Y CA 0.967 59.004 58.100 -0.105 0.000 1.226 163 Y CB -0.136 38.236 38.460 -0.146 0.000 1.000 163 Y HN 0.047 nan 8.280 nan 0.000 0.549 164 Y N -0.065 120.213 120.300 -0.038 0.000 2.206 164 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 164 Y C 2.132 177.950 175.900 -0.136 0.000 1.123 164 Y CA 1.358 59.396 58.100 -0.103 0.000 1.142 164 Y CB -0.185 38.209 38.460 -0.110 0.000 1.006 164 Y HN -0.033 nan 8.280 nan 0.000 0.518 165 R N -0.583 119.924 120.500 0.011 0.000 2.307 165 R HA 0.107 4.447 4.340 -0.000 0.000 0.200 165 R C -0.322 175.770 176.300 -0.347 0.000 0.893 165 R CA 0.183 56.211 56.100 -0.120 0.000 1.042 165 R CB -0.362 29.886 30.300 -0.087 0.000 1.059 165 R HN 0.156 nan 8.270 nan 0.000 0.530 166 D N 1.019 121.164 120.400 -0.425 0.000 2.347 166 D HA 0.243 4.883 4.640 -0.000 0.000 0.235 166 D C 0.430 176.573 176.300 -0.262 0.000 1.149 166 D CA -0.250 53.372 54.000 -0.629 0.000 0.850 166 D CB 1.469 41.950 40.800 -0.533 0.000 1.061 166 D HN 0.091 nan 8.370 nan 0.000 0.487 167 A N 4.906 127.621 122.820 -0.175 0.000 2.252 167 A HA 0.009 4.329 4.320 -0.000 0.000 0.207 167 A C 1.228 178.819 177.584 0.011 0.000 1.194 167 A CA 0.311 52.316 52.037 -0.054 0.000 0.809 167 A CB -0.020 18.975 19.000 -0.008 0.000 0.814 167 A HN 0.398 nan 8.150 nan 0.000 0.482 168 R N 0.112 120.632 120.500 0.033 0.000 2.629 168 R HA 0.153 4.493 4.340 -0.000 0.000 0.408 168 R C -0.090 176.274 176.300 0.107 0.000 1.057 168 R CA 0.528 56.683 56.100 0.091 0.000 1.119 168 R CB -0.157 30.228 30.300 0.143 0.000 1.403 168 R HN 0.539 nan 8.270 nan 0.000 0.576 169 S N -1.122 114.634 115.700 0.093 0.000 2.681 169 S HA 0.618 5.088 4.470 -0.000 0.000 0.299 169 S C 0.059 174.810 174.600 0.250 0.000 1.113 169 S CA -0.545 57.748 58.200 0.155 0.000 1.013 169 S CB 2.626 65.913 63.200 0.145 0.000 1.076 169 S HN 0.009 nan 8.310 nan 0.000 0.534 170 S N -0.682 115.164 115.700 0.243 0.000 2.607 170 S HA 0.473 4.943 4.470 -0.000 0.000 0.303 170 S C 0.708 175.329 174.600 0.035 0.000 1.086 170 S CA -0.907 57.420 58.200 0.211 0.000 0.995 170 S CB 1.626 64.910 63.200 0.140 0.000 1.084 170 S HN 0.841 nan 8.310 nan 0.000 0.507 171 R N 1.312 121.670 120.500 -0.238 0.000 2.161 171 R HA 0.157 4.497 4.340 -0.000 0.000 0.213 171 R C -0.441 175.800 176.300 -0.099 0.000 1.055 171 R CA 0.551 56.290 56.100 -0.603 0.000 0.996 171 R CB -0.142 29.712 30.300 -0.744 0.000 0.901 171 R HN 0.623 nan 8.270 nan 0.000 0.456 172 N N 0.253 118.960 118.700 0.011 0.000 2.479 172 N HA 0.255 4.995 4.740 -0.000 0.000 0.285 172 N C -0.941 174.694 175.510 0.209 0.000 1.075 172 N CA -0.293 52.797 53.050 0.068 0.000 0.967 172 N CB 1.027 39.522 38.487 0.013 0.000 1.137 172 N HN 0.091 nan 8.380 nan 0.000 0.472 173 F N -2.032 117.890 119.950 -0.047 0.000 2.754 173 F HA 0.775 5.302 4.527 0.000 0.000 0.320 173 F C -0.858 174.913 175.800 -0.047 0.000 1.156 173 F CA -1.113 56.868 58.000 -0.031 0.000 0.950 173 F CB 1.124 40.101 39.000 -0.037 0.000 1.388 173 F HN 0.173 nan 8.300 nan 0.000 0.485 174 S N 1.291 117.052 115.700 0.102 0.000 2.536 174 S HA 0.788 5.258 4.470 -0.000 0.000 0.298 174 S C -1.467 173.092 174.600 -0.068 0.000 1.083 174 S CA -0.716 57.399 58.200 -0.142 0.000 0.995 174 S CB 1.840 64.974 63.200 -0.111 0.000 1.058 174 S HN 0.805 nan 8.310 nan 0.000 0.488 175 L N 1.968 123.019 121.223 -0.286 0.000 2.422 175 L HA 0.912 5.252 4.340 -0.000 0.000 0.264 175 L C -1.235 175.426 176.870 -0.349 0.000 0.984 175 L CA -0.449 54.301 54.840 -0.151 0.000 0.819 175 L CB 1.626 43.688 42.059 0.005 0.000 1.330 175 L HN 0.796 nan 8.230 nan 0.000 0.410 176 A N 5.269 127.973 122.820 -0.193 0.000 2.449 176 A HA 0.823 5.143 4.320 -0.000 0.000 0.302 176 A C -1.364 176.234 177.584 0.023 0.000 1.048 176 A CA -0.491 51.470 52.037 -0.127 0.000 0.708 176 A CB 1.382 20.354 19.000 -0.048 0.000 1.274 176 A HN 0.623 nan 8.150 nan 0.000 0.410 177 I N 1.850 122.457 120.570 0.062 0.000 2.509 177 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 177 I C -0.939 175.265 176.117 0.145 0.000 1.020 177 I CA -0.443 60.932 61.300 0.124 0.000 1.088 177 I CB 2.063 40.121 38.000 0.096 0.000 1.267 177 I HN 0.492 nan 8.210 nan 0.000 0.430 178 I N 4.622 125.294 120.570 0.170 0.000 2.495 178 I HA 0.284 4.454 4.170 -0.000 0.000 0.277 178 I C -0.752 175.429 176.117 0.108 0.000 1.045 178 I CA -0.303 61.068 61.300 0.118 0.000 1.135 178 I CB 1.115 39.167 38.000 0.087 0.000 1.241 178 I HN 0.548 nan 8.210 nan 0.000 0.469 179 D N 5.995 126.469 120.400 0.122 0.000 2.168 179 D HA 0.146 4.786 4.640 -0.000 0.000 0.246 179 D C 0.937 177.264 176.300 0.045 0.000 1.050 179 D CA -0.481 53.588 54.000 0.115 0.000 0.857 179 D CB 1.940 42.854 40.800 0.189 0.000 1.169 179 D HN 0.623 nan 8.370 nan 0.000 0.453 180 K N 2.201 122.604 120.400 0.005 0.000 2.442 180 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 180 K C 0.259 176.868 176.600 0.014 0.000 1.042 180 K CA 0.547 56.833 56.287 -0.002 0.000 0.958 180 K CB 0.211 32.697 32.500 -0.024 0.000 0.766 180 K HN 0.195 nan 8.250 nan 0.000 0.474 184 L N 1.560 122.823 121.223 0.066 0.000 2.264 184 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 184 L C -0.618 176.314 176.870 0.104 0.000 1.044 184 L CA -0.307 54.588 54.840 0.092 0.000 0.807 184 L CB 1.331 43.445 42.059 0.093 0.000 1.192 184 L HN 0.513 nan 8.230 nan 0.000 0.425 185 T N 5.149 119.772 114.554 0.115 0.000 2.786 185 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 185 T C -0.902 173.883 174.700 0.143 0.000 0.992 185 T CA -0.150 62.014 62.100 0.107 0.000 0.954 185 T CB 0.928 69.833 68.868 0.061 0.000 0.934 185 T HN 0.360 nan 8.240 nan 0.000 0.440 186 F N 4.245 124.204 119.950 0.015 0.000 2.366 186 F HA 0.443 4.970 4.527 -0.000 0.000 0.366 186 F C -0.074 175.723 175.800 -0.006 0.000 1.096 186 F CA -1.018 56.989 58.000 0.013 0.000 1.060 186 F CB 0.705 39.713 39.000 0.013 0.000 1.282 186 F HN 0.306 nan 8.300 nan 0.000 0.450 187 K N 6.252 126.494 120.400 -0.263 0.000 2.248 187 K HA 0.378 4.698 4.320 -0.000 0.000 0.281 187 K C -0.510 175.931 176.600 -0.265 0.000 1.054 187 K CA -0.678 55.499 56.287 -0.183 0.000 0.903 187 K CB 1.677 34.066 32.500 -0.185 0.000 1.077 187 K HN 0.542 nan 8.250 nan 0.000 0.474 188 K N 1.571 121.931 120.400 -0.067 0.000 2.185 188 K HA 0.222 4.542 4.320 -0.000 0.000 0.240 188 K C -0.230 176.301 176.600 -0.116 0.000 0.983 188 K CA -0.861 55.406 56.287 -0.034 0.000 0.873 188 K CB 1.004 33.586 32.500 0.137 0.000 1.118 188 K HN 0.525 nan 8.250 nan 0.000 0.441 189 N N 0.101 118.731 118.700 -0.118 0.000 2.735 189 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 189 N C -1.126 174.239 175.510 -0.242 0.000 1.083 189 N CA 0.305 53.273 53.050 -0.138 0.000 0.703 189 N CB -1.233 37.210 38.487 -0.073 0.000 1.005 189 N HN 0.244 nan 8.380 nan 0.000 0.550 190 L N 0.155 121.096 121.223 -0.470 0.000 2.475 190 L HA 0.380 4.720 4.340 -0.000 0.000 0.253 190 L C 0.819 177.408 176.870 -0.468 0.000 1.198 190 L CA 0.642 55.101 54.840 -0.634 0.000 0.814 190 L CB 0.438 41.727 42.059 -1.282 0.000 1.134 190 L HN 0.200 nan 8.230 nan 0.000 0.478 191 Q N -0.460 119.195 119.800 -0.242 0.000 2.340 191 Q HA 0.413 4.753 4.340 -0.000 0.000 0.276 191 Q C -1.513 174.552 176.000 0.108 0.000 1.048 191 Q CA -0.872 54.915 55.803 -0.028 0.000 0.832 191 Q CB 2.710 31.414 28.738 -0.057 0.000 1.373 191 Q HN 0.274 nan 8.270 nan 0.000 0.409 192 V N 3.102 123.061 119.914 0.075 0.000 2.529 192 V HA 0.060 4.181 4.120 -0.000 0.000 0.292 192 V C 0.217 176.320 176.094 0.015 0.000 1.028 192 V CA 0.600 62.910 62.300 0.017 0.000 1.074 192 V CB 0.393 32.109 31.823 -0.177 0.000 0.958 192 V HN 0.613 nan 8.190 nan 0.000 0.481 193 E N 3.270 123.497 120.200 0.044 0.000 2.410 193 E HA 0.429 4.779 4.350 -0.000 0.000 0.269 193 E C -0.172 176.471 176.600 0.071 0.000 0.937 193 E CA -0.998 55.436 56.400 0.057 0.000 0.793 193 E CB 1.238 30.965 29.700 0.045 0.000 1.314 193 E HN 0.644 nan 8.360 nan 0.000 0.447 194 N N 0.362 119.117 118.700 0.090 0.000 2.756 194 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 194 N C -0.549 175.046 175.510 0.141 0.000 1.062 194 N CA 0.728 53.839 53.050 0.101 0.000 0.696 194 N CB -1.180 37.351 38.487 0.073 0.000 0.946 194 N HN 0.444 nan 8.380 nan 0.000 0.548 195 M N 0.490 120.213 119.600 0.205 0.000 2.274 195 M HA 0.223 4.703 4.480 -0.000 0.000 0.344 195 M C 0.694 177.148 176.300 0.258 0.000 1.161 195 M CA 0.070 55.546 55.300 0.293 0.000 1.126 195 M CB 1.324 34.202 32.600 0.462 0.000 1.522 195 M HN -0.155 nan 8.290 nan 0.000 0.461 196 K N 1.695 122.187 120.400 0.154 0.000 2.263 196 K HA 0.213 4.533 4.320 -0.000 0.000 0.272 196 K C -0.751 175.771 176.600 -0.131 0.000 1.033 196 K CA 0.070 56.422 56.287 0.109 0.000 0.884 196 K CB 1.216 33.805 32.500 0.149 0.000 1.107 196 K HN 0.741 nan 8.250 nan 0.000 0.460 197 W N 0.567 121.855 121.300 -0.019 0.000 2.340 197 W HA 0.030 4.690 4.660 -0.000 0.000 0.250 197 W C 1.309 177.536 176.519 -0.486 0.000 0.952 197 W CA -0.241 56.901 57.345 -0.339 0.000 1.219 197 W CB 0.534 29.909 29.460 -0.142 0.000 0.921 197 W HN 0.691 nan 8.180 nan 0.000 0.603 198 D N 1.211 121.614 120.400 0.004 0.000 2.133 198 D HA -0.273 4.367 4.640 -0.000 0.000 0.195 198 D C 1.961 178.233 176.300 -0.047 0.000 0.997 198 D CA 2.338 56.344 54.000 0.010 0.000 0.840 198 D CB -0.222 40.635 40.800 0.095 0.000 0.947 198 D HN 0.163 nan 8.370 nan 0.000 0.452 199 F N -0.234 119.749 119.950 0.055 0.000 2.287 199 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 199 F C 2.046 177.873 175.800 0.045 0.000 1.069 199 F CA 0.654 58.670 58.000 0.027 0.000 1.372 199 F CB -1.164 37.828 39.000 -0.014 0.000 1.056 199 F HN -0.022 nan 8.300 nan 0.000 0.523 200 A N 1.948 124.467 122.820 -0.502 0.000 2.076 200 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 200 A C 2.389 179.945 177.584 -0.046 0.000 1.160 200 A CA 1.838 53.735 52.037 -0.232 0.000 0.653 200 A CB -0.867 18.012 19.000 -0.200 0.000 0.801 200 A HN 0.705 nan 8.150 nan 0.000 0.455 201 K N -0.876 119.508 120.400 -0.027 0.000 2.288 201 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 201 K C 0.334 176.950 176.600 0.027 0.000 1.048 201 K CA 1.371 57.660 56.287 0.003 0.000 0.956 201 K CB -0.164 32.340 32.500 0.006 0.000 0.746 201 K HN 0.238 nan 8.250 nan 0.000 0.461 202 D N 1.079 121.512 120.400 0.055 0.000 2.323 202 D HA 0.033 4.673 4.640 -0.000 0.000 0.209 202 D C 0.411 176.746 176.300 0.058 0.000 0.973 202 D CA 0.358 54.394 54.000 0.060 0.000 0.874 202 D CB 0.195 41.045 40.800 0.084 0.000 0.930 202 D HN 0.173 nan 8.370 nan 0.000 0.521 203 I N 3.237 123.849 120.570 0.070 0.000 2.363 203 I HA 0.085 4.255 4.170 -0.000 0.000 0.292 203 I C 0.613 176.754 176.117 0.040 0.000 1.075 203 I CA -0.266 61.075 61.300 0.068 0.000 1.333 203 I CB -0.142 37.917 38.000 0.098 0.000 1.415 203 I HN -0.109 nan 8.210 nan 0.000 0.502 204 K N 4.940 125.354 120.400 0.022 0.000 2.426 204 K HA 0.752 5.072 4.320 -0.000 0.000 0.251 204 K C 0.068 176.652 176.600 -0.027 0.000 0.941 204 K CA -0.382 55.905 56.287 0.000 0.000 0.808 204 K CB 2.106 34.599 32.500 -0.012 0.000 1.265 204 K HN 0.656 nan 8.250 nan 0.000 0.432 205 G N 1.750 110.518 108.800 -0.054 0.000 2.692 205 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 205 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 205 G C -0.341 174.510 174.900 -0.081 0.000 1.340 205 G CA 0.520 45.515 45.100 -0.176 0.000 0.896 205 G HN 1.065 nan 8.290 nan 0.000 0.570 206 Y N -1.839 118.468 120.300 0.012 0.000 2.721 206 Y HA 0.617 5.167 4.550 -0.000 0.000 0.251 206 Y C 1.301 177.207 175.900 0.010 0.000 1.136 206 Y CA 0.057 58.164 58.100 0.012 0.000 1.142 206 Y CB -0.017 38.450 38.460 0.011 0.000 1.212 206 Y HN 1.758 nan 8.280 nan 0.000 0.565 207 G N 0.615 109.405 108.800 -0.018 0.000 4.444 207 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.158 207 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.158 207 G C 0.936 175.813 174.900 -0.039 0.000 1.789 207 G CA 0.276 45.386 45.100 0.015 0.000 0.886 207 G HN 0.388 nan 8.290 nan 0.000 0.284 208 T N -0.834 113.667 114.554 -0.089 0.000 2.990 208 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 208 T C 0.973 175.614 174.700 -0.099 0.000 1.041 208 T CA 0.927 62.984 62.100 -0.073 0.000 1.010 208 T CB 0.514 69.352 68.868 -0.049 0.000 1.003 208 T HN 0.471 nan 8.240 nan 0.000 0.499 209 Q N 1.354 121.054 119.800 -0.167 0.000 2.311 209 Q HA 0.170 4.510 4.340 -0.000 0.000 0.272 209 Q C 0.535 176.480 176.000 -0.092 0.000 1.012 209 Q CA 0.163 55.878 55.803 -0.148 0.000 0.891 209 Q CB 0.701 29.307 28.738 -0.220 0.000 1.201 209 Q HN 0.343 nan 8.270 nan 0.000 0.391 210 K N 3.538 123.899 120.400 -0.064 0.000 2.308 210 K HA 0.166 4.486 4.320 -0.000 0.000 0.197 210 K C 0.690 177.271 176.600 -0.033 0.000 1.049 210 K CA 0.311 56.574 56.287 -0.041 0.000 0.991 210 K CB 0.275 32.757 32.500 -0.030 0.000 0.836 210 K HN 0.653 nan 8.250 nan 0.000 0.500 211 I N 0.000 120.548 120.570 -0.037 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494