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 1w56_1_A DATA FIRST_RESID 7 DATA SEQUENCE NRAYPYTRLR RNRRDDFSRR LVRENVLTVD DLILPVFVLD GVNQRESIPS DATA SEQUENCE MPGVERLSID QLLIEAEEWV ALGIPALALF PVTPVEKKSL DAAEAYNPEG DATA SEQUENCE IAQRATRALR ERFPELGIIT DVCLCPFTTH GQDGILDDDG YVLNDVSIDV DATA SEQUENCE LVRQALSHAE AGAQVVAPSD MMDGRIGAIR EALESAGHTN VRVMAYSAKY DATA SEQUENCE ASAYYGPFRD AVGSASNLGK GNKATYQMDP ANSDEALHEV AADLAEGADM DATA SEQUENCE VMVKPGMPYL DIVRRVKDEF RAPTFVYQVS GEYAMHMGAI QNGWLAESVI DATA SEQUENCE LESLTAFKRA GADGILTYFA KQAAEQLRRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.497 175.510 -0.022 0.000 1.280 7 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 7 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 8 R N 1.584 122.083 120.500 -0.002 0.000 2.347 8 R HA 0.649 4.989 4.340 -0.000 0.000 0.304 8 R C -0.510 175.812 176.300 0.037 0.000 1.072 8 R CA 0.139 56.249 56.100 0.016 0.000 0.980 8 R CB 0.967 31.282 30.300 0.026 0.000 0.986 8 R HN 0.107 nan 8.270 nan 0.000 0.448 9 A N 3.173 126.030 122.820 0.060 0.000 2.455 9 A HA 0.218 4.538 4.320 -0.000 0.000 0.300 9 A C -1.444 176.257 177.584 0.195 0.000 1.040 9 A CA -0.754 51.348 52.037 0.108 0.000 0.697 9 A CB 0.845 19.884 19.000 0.065 0.000 1.265 9 A HN 0.755 nan 8.150 nan 0.000 0.407 10 Y N 4.413 124.759 120.300 0.077 0.000 2.712 10 Y HA 0.337 4.887 4.550 0.000 0.000 0.333 10 Y C -1.067 174.907 175.900 0.123 0.000 1.225 10 Y CA -0.172 57.978 58.100 0.083 0.000 1.499 10 Y CB 0.925 39.411 38.460 0.043 0.000 1.288 10 Y HN 0.538 nan 8.280 nan 0.000 0.575 11 P HA 0.031 nan 4.420 nan 0.000 0.268 11 P C 0.477 177.603 177.300 -0.289 0.000 1.329 11 P CA 0.466 63.098 63.100 -0.779 0.000 0.899 11 P CB 0.108 31.174 31.700 -1.056 0.000 1.378 12 Y N 1.269 121.470 120.300 -0.165 0.000 2.097 12 Y HA -0.110 4.440 4.550 -0.000 0.000 0.282 12 Y C 1.238 177.108 175.900 -0.051 0.000 1.152 12 Y CA 1.418 59.466 58.100 -0.086 0.000 1.136 12 Y CB -1.273 37.156 38.460 -0.050 0.000 0.975 12 Y HN -0.121 nan 8.280 nan 0.000 0.498 13 T N 2.693 117.341 114.554 0.157 0.000 2.733 13 T HA 0.437 4.787 4.350 -0.000 0.000 0.294 13 T C -0.286 174.480 174.700 0.111 0.000 0.956 13 T CA -0.576 61.587 62.100 0.105 0.000 0.987 13 T CB 0.314 69.242 68.868 0.101 0.000 0.920 13 T HN 0.058 nan 8.240 nan 0.000 0.470 14 R N 3.368 123.915 120.500 0.078 0.000 2.371 14 R HA 0.347 4.687 4.340 -0.000 0.000 0.312 14 R C 0.790 177.128 176.300 0.063 0.000 0.980 14 R CA -0.503 55.660 56.100 0.104 0.000 0.867 14 R CB 1.074 31.419 30.300 0.075 0.000 1.163 14 R HN 0.567 nan 8.270 nan 0.000 0.492 15 L N 1.937 123.196 121.223 0.060 0.000 2.465 15 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 15 L C 1.960 178.835 176.870 0.010 0.000 1.145 15 L CA 1.019 55.875 54.840 0.027 0.000 0.834 15 L CB -0.191 41.880 42.059 0.020 0.000 0.944 15 L HN 0.434 nan 8.230 nan 0.000 0.451 16 R N -0.111 120.399 120.500 0.018 0.000 2.235 16 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 16 R C 2.238 178.532 176.300 -0.010 0.000 1.059 16 R CA 0.526 56.627 56.100 0.003 0.000 0.997 16 R CB -0.060 30.249 30.300 0.015 0.000 0.884 16 R HN 0.396 nan 8.270 nan 0.000 0.462 17 R N 0.281 120.778 120.500 -0.006 0.000 2.075 17 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 17 R C 1.574 177.844 176.300 -0.051 0.000 1.126 17 R CA 1.073 57.163 56.100 -0.017 0.000 0.963 17 R CB -0.236 30.060 30.300 -0.006 0.000 0.858 17 R HN 0.196 nan 8.270 nan 0.000 0.435 18 N N 0.963 119.627 118.700 -0.060 0.000 2.381 18 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 18 N C 1.336 176.765 175.510 -0.134 0.000 1.025 18 N CA 0.898 53.880 53.050 -0.113 0.000 0.888 18 N CB -0.063 38.370 38.487 -0.090 0.000 0.965 18 N HN 0.255 nan 8.380 nan 0.000 0.438 19 R N 0.301 120.750 120.500 -0.086 0.000 2.323 19 R HA 0.079 4.419 4.340 -0.000 0.000 0.198 19 R C 1.731 177.984 176.300 -0.078 0.000 0.988 19 R CA 0.119 56.172 56.100 -0.079 0.000 1.041 19 R CB 0.097 30.369 30.300 -0.047 0.000 0.926 19 R HN 0.026 nan 8.270 nan 0.000 0.476 20 R N 1.253 121.705 120.500 -0.081 0.000 2.092 20 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 20 R C -0.255 176.019 176.300 -0.043 0.000 1.119 20 R CA 1.348 57.422 56.100 -0.044 0.000 0.970 20 R CB 0.184 30.470 30.300 -0.022 0.000 0.864 20 R HN 0.048 nan 8.270 nan 0.000 0.440 21 D N -1.275 119.064 120.400 -0.103 0.000 2.671 21 D HA 0.056 4.696 4.640 -0.000 0.000 0.232 21 D C -0.367 175.857 176.300 -0.126 0.000 1.114 21 D CA -0.449 53.516 54.000 -0.058 0.000 0.858 21 D CB 1.731 42.561 40.800 0.051 0.000 1.544 21 D HN -0.092 nan 8.370 nan 0.000 0.471 22 D N 0.634 121.021 120.400 -0.020 0.000 2.133 22 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 22 D C 1.924 178.203 176.300 -0.035 0.000 0.997 22 D CA 1.550 55.540 54.000 -0.016 0.000 0.840 22 D CB -0.078 40.745 40.800 0.038 0.000 0.947 22 D HN 0.485 nan 8.370 nan 0.000 0.452 23 F N 0.582 120.531 119.950 -0.001 0.000 2.171 23 F HA -0.100 4.427 4.527 0.000 0.000 0.300 23 F C 2.358 178.157 175.800 -0.000 0.000 1.090 23 F CA 1.636 59.635 58.000 -0.001 0.000 1.293 23 F CB -1.153 37.847 39.000 -0.000 0.000 1.013 23 F HN 0.014 nan 8.300 nan 0.000 0.486 24 S N 0.749 115.696 115.700 -1.256 0.000 2.395 24 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 24 S C 1.998 176.380 174.600 -0.364 0.000 1.027 24 S CA 0.559 58.224 58.200 -0.892 0.000 0.965 24 S CB -0.732 61.879 63.200 -0.982 0.000 0.812 24 S HN 0.496 nan 8.310 nan 0.000 0.482 25 R N 1.381 121.713 120.500 -0.281 0.000 2.091 25 R HA 0.023 4.363 4.340 -0.000 0.000 0.238 25 R C 2.763 179.004 176.300 -0.099 0.000 1.136 25 R CA 1.616 57.628 56.100 -0.147 0.000 0.959 25 R CB -0.338 29.898 30.300 -0.107 0.000 0.856 25 R HN 0.458 nan 8.270 nan 0.000 0.437 26 R N 0.569 121.021 120.500 -0.079 0.000 2.081 26 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 26 R C 2.399 178.688 176.300 -0.018 0.000 1.131 26 R CA 1.242 57.326 56.100 -0.027 0.000 0.960 26 R CB -0.428 29.881 30.300 0.015 0.000 0.856 26 R HN 0.206 nan 8.270 nan 0.000 0.436 27 L N 0.506 121.716 121.223 -0.022 0.000 2.083 27 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 27 L C 2.277 179.138 176.870 -0.016 0.000 1.083 27 L CA 1.089 55.931 54.840 0.003 0.000 0.752 27 L CB -0.313 41.761 42.059 0.025 0.000 0.899 27 L HN 0.193 nan 8.230 nan 0.000 0.433 28 V N -3.085 116.803 119.914 -0.043 0.000 3.650 28 V HA 0.088 4.208 4.120 -0.000 0.000 0.271 28 V C 1.304 177.380 176.094 -0.030 0.000 1.281 28 V CA -0.331 61.947 62.300 -0.035 0.000 1.120 28 V CB -0.580 31.215 31.823 -0.047 0.000 0.856 28 V HN 0.258 nan 8.190 nan 0.000 0.443 29 R N 1.580 122.061 120.500 -0.032 0.000 2.486 29 R HA -0.037 4.303 4.340 -0.000 0.000 0.303 29 R C 1.022 177.311 176.300 -0.019 0.000 0.958 29 R CA 0.757 56.840 56.100 -0.027 0.000 1.077 29 R CB 0.238 30.524 30.300 -0.024 0.000 0.921 29 R HN 0.616 nan 8.270 nan 0.000 0.406 30 E N 2.530 122.718 120.200 -0.020 0.000 2.230 30 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 30 E C -0.122 176.470 176.600 -0.014 0.000 0.987 30 E CA 0.578 56.968 56.400 -0.016 0.000 0.841 30 E CB 0.222 29.912 29.700 -0.017 0.000 0.783 30 E HN 0.567 nan 8.360 nan 0.000 0.481 31 N N 0.035 118.725 118.700 -0.016 0.000 2.277 31 N HA 0.301 5.041 4.740 -0.000 0.000 0.286 31 N C -1.358 174.144 175.510 -0.014 0.000 1.140 31 N CA -0.392 52.650 53.050 -0.014 0.000 0.799 31 N CB 3.025 41.503 38.487 -0.015 0.000 1.596 31 N HN -0.160 nan 8.380 nan 0.000 0.473 32 V N -0.776 119.131 119.914 -0.011 0.000 2.733 32 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 32 V C -0.460 175.630 176.094 -0.007 0.000 1.084 32 V CA -1.038 61.257 62.300 -0.009 0.000 0.905 32 V CB 1.751 33.570 31.823 -0.007 0.000 1.010 32 V HN 0.530 nan 8.190 nan 0.000 0.424 33 L N 4.466 125.686 121.223 -0.005 0.000 2.380 33 L HA 0.806 5.146 4.340 -0.000 0.000 0.273 33 L C 0.602 177.472 176.870 -0.000 0.000 1.138 33 L CA 1.347 56.187 54.840 0.001 0.000 0.832 33 L CB 1.357 43.419 42.059 0.006 0.000 1.124 33 L HN 1.231 nan 8.230 nan 0.000 0.454 34 T N 0.836 115.390 114.554 -0.001 0.000 2.887 34 T HA 0.393 4.743 4.350 -0.000 0.000 0.292 34 T C 0.981 175.682 174.700 0.001 0.000 1.087 34 T CA -0.169 61.932 62.100 0.001 0.000 1.009 34 T CB 1.030 69.898 68.868 -0.000 0.000 1.203 34 T HN 0.617 nan 8.240 nan 0.000 0.518 35 V N -1.068 118.848 119.914 0.004 0.000 2.759 35 V HA 0.044 4.164 4.120 -0.000 0.000 0.256 35 V C 1.720 177.813 176.094 -0.002 0.000 1.080 35 V CA 1.608 63.910 62.300 0.003 0.000 1.101 35 V CB -1.087 30.742 31.823 0.010 0.000 0.698 35 V HN 0.802 nan 8.190 nan 0.000 0.477 36 D N 1.176 121.576 120.400 -0.001 0.000 2.309 36 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 36 D C 1.527 177.824 176.300 -0.005 0.000 0.968 36 D CA 1.354 55.354 54.000 -0.001 0.000 0.882 36 D CB -0.219 40.581 40.800 -0.000 0.000 0.918 36 D HN 0.573 nan 8.370 nan 0.000 0.503 37 D N -0.272 120.119 120.400 -0.016 0.000 2.349 37 D HA 0.045 4.685 4.640 -0.000 0.000 0.215 37 D C 0.545 176.826 176.300 -0.031 0.000 1.016 37 D CA 0.115 54.096 54.000 -0.032 0.000 0.870 37 D CB 0.756 41.536 40.800 -0.033 0.000 0.917 37 D HN 0.231 nan 8.370 nan 0.000 0.524 38 L N 1.073 122.278 121.223 -0.031 0.000 2.307 38 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 38 L C -0.153 176.660 176.870 -0.095 0.000 1.023 38 L CA -0.541 54.263 54.840 -0.060 0.000 0.810 38 L CB 2.058 44.088 42.059 -0.049 0.000 1.231 38 L HN -0.317 nan 8.230 nan 0.000 0.423 39 I N 3.914 124.391 120.570 -0.155 0.000 2.466 39 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 39 I C -0.934 174.988 176.117 -0.325 0.000 1.026 39 I CA -0.636 60.532 61.300 -0.219 0.000 1.078 39 I CB 2.454 40.321 38.000 -0.222 0.000 1.249 39 I HN 0.343 nan 8.210 nan 0.000 0.429 40 L N 9.824 130.827 121.223 -0.367 0.000 2.257 40 L HA 0.605 4.945 4.340 -0.000 0.000 0.290 40 L C -2.543 174.038 176.870 -0.481 0.000 1.044 40 L CA -1.759 52.789 54.840 -0.485 0.000 0.810 40 L CB 0.721 42.379 42.059 -0.669 0.000 1.193 40 L HN 0.232 nan 8.230 nan 0.000 0.425 41 P HA 0.326 nan 4.420 nan 0.000 0.279 41 P C -1.389 175.721 177.300 -0.317 0.000 1.239 41 P CA -0.257 62.639 63.100 -0.339 0.000 0.789 41 P CB 1.342 32.774 31.700 -0.447 0.000 0.933 42 V N 2.786 122.566 119.914 -0.223 0.000 2.735 42 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 42 V C -0.576 175.394 176.094 -0.206 0.000 1.061 42 V CA -0.589 61.595 62.300 -0.193 0.000 0.913 42 V CB 1.557 33.345 31.823 -0.059 0.000 1.005 42 V HN 0.271 nan 8.190 nan 0.000 0.428 43 F N 2.291 122.345 119.950 0.173 0.000 2.404 43 F HA 0.648 5.175 4.527 0.000 0.000 0.354 43 F C 0.133 175.984 175.800 0.085 0.000 1.122 43 F CA -0.785 57.284 58.000 0.115 0.000 1.080 43 F CB 1.729 40.739 39.000 0.017 0.000 1.131 43 F HN 0.182 nan 8.300 nan 0.000 0.471 44 V N 5.473 125.527 119.914 0.232 0.000 2.384 44 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 44 V C 0.030 176.189 176.094 0.108 0.000 1.020 44 V CA -0.824 61.563 62.300 0.144 0.000 0.850 44 V CB 1.400 33.285 31.823 0.103 0.000 0.987 44 V HN 0.563 nan 8.190 nan 0.000 0.436 45 L N 2.743 124.018 121.223 0.086 0.000 2.399 45 L HA 0.542 4.882 4.340 -0.000 0.000 0.265 45 L C 0.392 177.290 176.870 0.047 0.000 1.089 45 L CA -0.522 54.351 54.840 0.054 0.000 0.802 45 L CB 1.103 43.188 42.059 0.043 0.000 1.180 45 L HN 0.543 nan 8.230 nan 0.000 0.454 46 D N 0.147 120.567 120.400 0.034 0.000 2.360 46 D HA 0.465 5.105 4.640 -0.000 0.000 0.242 46 D C 0.411 176.726 176.300 0.024 0.000 1.184 46 D CA 1.212 55.230 54.000 0.030 0.000 0.930 46 D CB 1.326 42.140 40.800 0.024 0.000 1.161 46 D HN 0.709 nan 8.370 nan 0.000 0.447 47 G N -0.719 108.094 108.800 0.021 0.000 2.615 47 G HA2 0.015 3.975 3.960 -0.000 0.000 0.218 47 G HA3 0.015 3.975 3.960 -0.000 0.000 0.218 47 G C -0.667 174.243 174.900 0.018 0.000 1.339 47 G CA -0.161 44.949 45.100 0.017 0.000 0.884 47 G HN 1.196 nan 8.290 nan 0.000 0.559 48 V N -3.906 116.017 119.914 0.014 0.000 2.760 48 V HA 0.836 4.956 4.120 -0.000 0.000 0.309 48 V C 0.447 176.548 176.094 0.012 0.000 1.077 48 V CA 0.073 62.381 62.300 0.013 0.000 0.910 48 V CB 1.381 33.209 31.823 0.009 0.000 1.008 48 V HN 2.081 nan 8.190 nan 0.000 0.424 49 N N 1.438 120.146 118.700 0.013 0.000 2.740 49 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 49 N C -0.411 175.108 175.510 0.014 0.000 1.062 49 N CA 1.068 54.125 53.050 0.012 0.000 0.704 49 N CB -0.464 38.028 38.487 0.008 0.000 0.968 49 N HN 0.878 nan 8.380 nan 0.000 0.547 50 Q N 0.641 120.453 119.800 0.020 0.000 2.333 50 Q HA 0.538 4.878 4.340 -0.000 0.000 0.267 50 Q C -0.227 175.791 176.000 0.029 0.000 1.012 50 Q CA -0.197 55.618 55.803 0.021 0.000 0.824 50 Q CB 1.943 30.693 28.738 0.020 0.000 1.290 50 Q HN 0.274 nan 8.270 nan 0.000 0.449 51 R N 1.283 121.798 120.500 0.026 0.000 2.564 51 R HA 0.518 4.858 4.340 -0.000 0.000 0.284 51 R C -0.830 175.484 176.300 0.024 0.000 1.031 51 R CA -0.507 55.614 56.100 0.035 0.000 0.904 51 R CB 2.221 32.543 30.300 0.037 0.000 1.199 51 R HN 0.491 nan 8.270 nan 0.000 0.443 52 E N 1.413 121.628 120.200 0.025 0.000 2.260 52 E HA 0.183 4.533 4.350 -0.000 0.000 0.266 52 E C -0.829 175.771 176.600 0.000 0.000 0.887 52 E CA -0.650 55.751 56.400 0.003 0.000 0.777 52 E CB 2.301 31.992 29.700 -0.015 0.000 1.205 52 E HN 0.647 nan 8.360 nan 0.000 0.414 53 S N 2.608 118.306 115.700 -0.003 0.000 2.593 53 S HA 0.386 4.856 4.470 -0.000 0.000 0.269 53 S C 0.204 174.780 174.600 -0.040 0.000 1.334 53 S CA -0.425 57.772 58.200 -0.005 0.000 1.015 53 S CB 0.530 63.733 63.200 0.005 0.000 0.912 53 S HN 0.430 nan 8.310 nan 0.000 0.541 54 I N 2.506 123.046 120.570 -0.051 0.000 2.382 54 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 54 I C -1.952 174.130 176.117 -0.059 0.000 1.007 54 I CA -2.376 58.866 61.300 -0.097 0.000 1.142 54 I CB 2.223 40.120 38.000 -0.171 0.000 1.289 54 I HN 0.476 nan 8.210 nan 0.000 0.453 55 P HA -0.120 nan 4.420 nan 0.000 0.219 55 P C 1.263 178.550 177.300 -0.022 0.000 1.150 55 P CA 0.969 64.051 63.100 -0.030 0.000 0.814 55 P CB 0.182 31.862 31.700 -0.033 0.000 0.787 56 S N -2.207 113.470 115.700 -0.037 0.000 2.603 56 S HA 0.134 4.604 4.470 -0.000 0.000 0.220 56 S C 0.856 175.463 174.600 0.012 0.000 0.967 56 S CA 0.238 58.428 58.200 -0.017 0.000 0.920 56 S CB -0.848 62.334 63.200 -0.029 0.000 0.773 56 S HN 0.046 nan 8.310 nan 0.000 0.529 57 M N 1.855 121.462 119.600 0.011 0.000 2.353 57 M HA 0.378 4.858 4.480 -0.000 0.000 0.218 57 M C -3.115 173.284 176.300 0.165 0.000 1.044 57 M CA -1.755 53.608 55.300 0.105 0.000 0.615 57 M CB 1.705 34.255 32.600 -0.083 0.000 1.531 57 M HN -0.166 nan 8.290 nan 0.000 0.378 58 P HA 0.085 nan 4.420 nan 0.000 0.262 58 P C 1.039 178.466 177.300 0.212 0.000 1.182 58 P CA 1.341 64.521 63.100 0.133 0.000 0.761 58 P CB 0.614 32.356 31.700 0.070 0.000 0.795 59 G N 1.201 110.091 108.800 0.150 0.000 2.176 59 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.253 59 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.253 59 G C -0.035 174.953 174.900 0.147 0.000 0.979 59 G CA -0.081 45.121 45.100 0.171 0.000 0.641 59 G HN 0.535 nan 8.290 nan 0.000 0.530 60 V N 0.750 120.720 119.914 0.094 0.000 2.483 60 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 60 V C 0.062 176.200 176.094 0.072 0.000 1.035 60 V CA -0.679 61.652 62.300 0.052 0.000 0.896 60 V CB 1.786 33.564 31.823 -0.076 0.000 0.986 60 V HN 0.356 nan 8.190 nan 0.000 0.447 61 E N 2.878 123.151 120.200 0.121 0.000 2.238 61 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 61 E C -0.982 175.716 176.600 0.164 0.000 0.887 61 E CA -1.008 55.458 56.400 0.109 0.000 0.769 61 E CB 2.511 32.278 29.700 0.111 0.000 1.187 61 E HN 0.543 nan 8.360 nan 0.000 0.416 62 R N 1.931 122.500 120.500 0.115 0.000 2.340 62 R HA 0.389 4.729 4.340 -0.000 0.000 0.300 62 R C -0.469 175.902 176.300 0.119 0.000 1.069 62 R CA -0.045 56.141 56.100 0.143 0.000 0.984 62 R CB 0.378 30.709 30.300 0.051 0.000 1.003 62 R HN 0.279 nan 8.270 nan 0.000 0.459 63 L N 1.788 123.097 121.223 0.143 0.000 2.385 63 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 63 L C 0.277 177.203 176.870 0.095 0.000 0.990 63 L CA -0.920 53.989 54.840 0.115 0.000 0.821 63 L CB 2.115 44.260 42.059 0.142 0.000 1.279 63 L HN 0.738 nan 8.230 nan 0.000 0.412 64 S N 1.512 117.252 115.700 0.066 0.000 2.608 64 S HA 0.318 4.788 4.470 -0.000 0.000 0.261 64 S C 1.192 175.828 174.600 0.059 0.000 1.314 64 S CA -0.581 57.652 58.200 0.056 0.000 0.992 64 S CB 0.998 64.221 63.200 0.037 0.000 0.935 64 S HN 0.542 nan 8.310 nan 0.000 0.564 65 I N 1.480 122.082 120.570 0.053 0.000 2.226 65 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 65 I C 2.440 178.585 176.117 0.047 0.000 1.100 65 I CA 1.751 63.084 61.300 0.055 0.000 1.374 65 I CB -0.591 37.437 38.000 0.046 0.000 1.057 65 I HN 0.835 nan 8.210 nan 0.000 0.413 66 D N 0.474 120.893 120.400 0.032 0.000 2.144 66 D HA -0.242 4.398 4.640 -0.000 0.000 0.199 66 D C 1.832 178.142 176.300 0.017 0.000 0.984 66 D CA 1.201 55.214 54.000 0.021 0.000 0.834 66 D CB -0.469 40.338 40.800 0.012 0.000 0.955 66 D HN 0.360 nan 8.370 nan 0.000 0.465 67 Q N 0.064 119.877 119.800 0.022 0.000 2.123 67 Q HA 0.003 4.343 4.340 -0.000 0.000 0.199 67 Q C 2.468 178.466 176.000 -0.003 0.000 0.966 67 Q CA 0.237 56.047 55.803 0.011 0.000 0.845 67 Q CB -0.528 28.226 28.738 0.026 0.000 0.907 67 Q HN 0.329 nan 8.270 nan 0.000 0.439 68 L N 0.582 121.828 121.223 0.040 0.000 2.042 68 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 68 L C 2.092 178.961 176.870 -0.002 0.000 1.076 68 L CA 1.443 56.317 54.840 0.057 0.000 0.749 68 L CB -0.532 41.608 42.059 0.135 0.000 0.893 68 L HN 0.139 nan 8.230 nan 0.000 0.432 69 L N -1.204 120.053 121.223 0.058 0.000 2.083 69 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 69 L C 2.460 179.382 176.870 0.086 0.000 1.083 69 L CA 1.344 56.269 54.840 0.141 0.000 0.752 69 L CB -0.464 41.657 42.059 0.102 0.000 0.899 69 L HN 0.288 nan 8.230 nan 0.000 0.433 70 I N -0.595 119.962 120.570 -0.021 0.000 2.202 70 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 70 I C 2.584 178.569 176.117 -0.220 0.000 1.091 70 I CA 1.074 62.333 61.300 -0.069 0.000 1.368 70 I CB -0.278 37.687 38.000 -0.059 0.000 1.058 70 I HN 0.233 nan 8.210 nan 0.000 0.410 71 E N 0.957 120.929 120.200 -0.381 0.000 2.110 71 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 71 E C 2.309 178.111 176.600 -1.330 0.000 0.988 71 E CA 1.334 57.266 56.400 -0.780 0.000 0.804 71 E CB -0.323 28.892 29.700 -0.809 0.000 0.745 71 E HN 0.493 nan 8.360 nan 0.000 0.458 72 A N 1.419 123.609 122.820 -1.050 0.000 2.076 72 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 72 A C 1.974 179.118 177.584 -0.733 0.000 1.160 72 A CA 1.375 52.921 52.037 -0.818 0.000 0.653 72 A CB -0.441 18.274 19.000 -0.475 0.000 0.801 72 A HN 0.237 nan 8.150 nan 0.000 0.455 73 E N -0.327 119.643 120.200 -0.383 0.000 2.118 73 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 73 E C 1.919 178.404 176.600 -0.191 0.000 0.992 73 E CA 1.466 57.782 56.400 -0.141 0.000 0.804 73 E CB -0.143 29.579 29.700 0.037 0.000 0.741 73 E HN 0.755 nan 8.360 nan 0.000 0.458 74 E N -0.330 119.699 120.200 -0.284 0.000 2.112 74 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 74 E C 1.847 178.412 176.600 -0.059 0.000 0.979 74 E CA 0.478 56.777 56.400 -0.168 0.000 0.814 74 E CB 0.020 29.607 29.700 -0.188 0.000 0.762 74 E HN 0.365 nan 8.360 nan 0.000 0.460 75 W N 0.459 121.690 121.300 -0.115 0.000 2.358 75 W HA -0.104 4.556 4.660 -0.000 0.000 0.303 75 W C 2.108 178.543 176.519 -0.140 0.000 1.208 75 W CA 0.338 57.611 57.345 -0.120 0.000 1.274 75 W CB -1.138 28.237 29.460 -0.142 0.000 1.138 75 W HN -0.040 nan 8.180 nan 0.000 0.515 76 V N 1.149 121.046 119.914 -0.028 0.000 2.343 76 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 76 V C 2.593 178.684 176.094 -0.006 0.000 1.051 76 V CA 2.358 64.614 62.300 -0.073 0.000 1.036 76 V CB -1.558 30.141 31.823 -0.207 0.000 0.654 76 V HN 0.130 nan 8.190 nan 0.000 0.451 77 A N -0.481 122.336 122.820 -0.005 0.000 1.972 77 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 77 A C 2.140 179.743 177.584 0.031 0.000 1.169 77 A CA 1.540 53.588 52.037 0.018 0.000 0.635 77 A CB -0.499 18.508 19.000 0.013 0.000 0.810 77 A HN 0.533 nan 8.150 nan 0.000 0.446 78 L N -1.480 119.772 121.223 0.048 0.000 2.478 78 L HA 0.113 4.453 4.340 -0.000 0.000 0.223 78 L C 1.761 178.656 176.870 0.043 0.000 1.140 78 L CA 0.666 55.540 54.840 0.057 0.000 0.842 78 L CB -0.188 41.925 42.059 0.090 0.000 0.953 78 L HN 0.593 nan 8.230 nan 0.000 0.452 79 G N 0.454 109.275 108.800 0.035 0.000 2.141 79 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 79 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 79 G C 0.272 175.181 174.900 0.015 0.000 0.982 79 G CA -0.345 44.769 45.100 0.023 0.000 0.662 79 G HN 0.251 nan 8.290 nan 0.000 0.527 80 I N 1.929 122.510 120.570 0.020 0.000 2.742 80 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 80 I C 0.124 176.227 176.117 -0.022 0.000 1.186 80 I CA -1.140 60.153 61.300 -0.012 0.000 1.417 80 I CB 0.942 38.924 38.000 -0.031 0.000 1.377 80 I HN -0.003 nan 8.210 nan 0.000 0.556 81 P HA -0.034 nan 4.420 nan 0.000 0.219 81 P C 0.033 177.308 177.300 -0.041 0.000 1.150 81 P CA 0.934 64.020 63.100 -0.023 0.000 0.814 81 P CB 0.355 32.048 31.700 -0.011 0.000 0.787 82 A N -1.200 121.575 122.820 -0.075 0.000 2.606 82 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 82 A C -1.479 176.012 177.584 -0.155 0.000 1.082 82 A CA -0.662 51.315 52.037 -0.100 0.000 0.685 82 A CB 0.659 19.593 19.000 -0.110 0.000 1.284 82 A HN -0.037 nan 8.150 nan 0.000 0.408 83 L N 0.608 121.738 121.223 -0.156 0.000 2.334 83 L HA 0.794 5.134 4.340 -0.000 0.000 0.273 83 L C 0.302 177.041 176.870 -0.217 0.000 1.013 83 L CA -0.862 53.853 54.840 -0.208 0.000 0.816 83 L CB 2.064 44.034 42.059 -0.149 0.000 1.278 83 L HN 0.866 nan 8.230 nan 0.000 0.431 84 A N 3.922 126.590 122.820 -0.253 0.000 2.267 84 A HA 0.677 4.997 4.320 -0.000 0.000 0.315 84 A C -0.570 176.794 177.584 -0.367 0.000 1.297 84 A CA -0.479 51.383 52.037 -0.291 0.000 0.865 84 A CB 0.459 19.326 19.000 -0.221 0.000 1.165 84 A HN 0.636 nan 8.150 nan 0.000 0.513 85 L N 2.092 123.049 121.223 -0.444 0.000 2.326 85 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 85 L C -1.091 175.390 176.870 -0.648 0.000 1.092 85 L CA -0.079 54.538 54.840 -0.371 0.000 0.810 85 L CB 0.692 42.609 42.059 -0.236 0.000 1.153 85 L HN 0.637 nan 8.230 nan 0.000 0.439 86 F N 3.571 123.508 119.950 -0.022 0.000 2.496 86 F HA 0.384 4.911 4.527 0.000 0.000 0.341 86 F C -2.119 173.727 175.800 0.077 0.000 1.134 86 F CA -2.267 55.774 58.000 0.068 0.000 0.968 86 F CB 1.622 40.695 39.000 0.122 0.000 1.205 86 F HN 0.257 nan 8.300 nan 0.000 0.436 87 P HA 0.150 nan 4.420 nan 0.000 0.280 87 P C -0.580 176.749 177.300 0.049 0.000 1.244 87 P CA -0.205 62.961 63.100 0.110 0.000 0.784 87 P CB 1.963 33.734 31.700 0.117 0.000 0.913 88 V N 4.027 123.965 119.914 0.041 0.000 2.284 88 V HA 0.112 4.232 4.120 -0.000 0.000 0.260 88 V C 0.807 176.871 176.094 -0.050 0.000 1.084 88 V CA -0.015 62.264 62.300 -0.034 0.000 0.894 88 V CB -0.297 31.512 31.823 -0.023 0.000 1.119 88 V HN 0.539 nan 8.190 nan 0.000 0.484 89 T N 7.546 122.035 114.554 -0.107 0.000 2.884 89 T HA 0.236 4.586 4.350 -0.000 0.000 0.298 89 T C -2.261 172.409 174.700 -0.051 0.000 0.998 89 T CA -0.741 61.320 62.100 -0.066 0.000 1.124 89 T CB 0.992 69.761 68.868 -0.165 0.000 0.931 89 T HN 0.367 nan 8.240 nan 0.000 0.531 90 P HA 0.037 nan 4.420 nan 0.000 0.265 90 P C 1.088 178.375 177.300 -0.022 0.000 1.193 90 P CA -0.152 62.938 63.100 -0.016 0.000 0.765 90 P CB 0.484 32.184 31.700 0.001 0.000 0.823 91 V N 3.702 123.599 119.914 -0.030 0.000 2.469 91 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 91 V C 1.960 178.043 176.094 -0.019 0.000 1.064 91 V CA 2.305 64.586 62.300 -0.032 0.000 1.066 91 V CB -0.915 30.889 31.823 -0.032 0.000 0.667 91 V HN 0.685 nan 8.190 nan 0.000 0.461 92 E N -0.789 119.404 120.200 -0.012 0.000 2.418 92 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 92 E C 1.634 178.233 176.600 -0.001 0.000 1.026 92 E CA 0.801 57.197 56.400 -0.007 0.000 0.862 92 E CB -0.320 29.377 29.700 -0.005 0.000 0.799 92 E HN 0.493 nan 8.360 nan 0.000 0.518 93 K N 1.102 121.507 120.400 0.008 0.000 2.400 93 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 93 K C 0.520 177.140 176.600 0.033 0.000 1.033 93 K CA 0.124 56.424 56.287 0.022 0.000 1.021 93 K CB 0.349 32.879 32.500 0.049 0.000 0.808 93 K HN 0.137 nan 8.250 nan 0.000 0.505 94 K N 1.799 122.208 120.400 0.015 0.000 2.295 94 K HA 0.111 4.431 4.320 -0.000 0.000 0.270 94 K C 0.467 177.058 176.600 -0.015 0.000 1.011 94 K CA 0.036 56.325 56.287 0.003 0.000 0.953 94 K CB 0.873 33.349 32.500 -0.039 0.000 0.956 94 K HN 0.043 nan 8.250 nan 0.000 0.477 95 S N 1.125 116.809 115.700 -0.026 0.000 2.625 95 S HA 0.259 4.729 4.470 -0.000 0.000 0.271 95 S C 0.483 175.056 174.600 -0.044 0.000 1.161 95 S CA -1.022 57.161 58.200 -0.028 0.000 0.820 95 S CB 0.691 63.879 63.200 -0.020 0.000 1.137 95 S HN 0.544 nan 8.310 nan 0.000 0.470 96 L N 0.840 122.058 121.223 -0.009 0.000 2.156 96 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 96 L C 1.795 178.691 176.870 0.043 0.000 1.095 96 L CA 2.078 56.935 54.840 0.028 0.000 0.770 96 L CB -0.460 41.636 42.059 0.061 0.000 0.914 96 L HN 0.953 nan 8.230 nan 0.000 0.439 97 D N -0.622 119.792 120.400 0.025 0.000 2.340 97 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 97 D C 1.120 177.429 176.300 0.015 0.000 1.039 97 D CA 0.725 54.746 54.000 0.034 0.000 0.866 97 D CB 0.094 40.918 40.800 0.040 0.000 0.913 97 D HN 0.122 nan 8.370 nan 0.000 0.523 98 A N -0.469 122.343 122.820 -0.013 0.000 2.826 98 A HA -0.188 4.132 4.320 -0.000 0.000 0.274 98 A C 1.892 179.341 177.584 -0.225 0.000 1.443 98 A CA 1.253 53.273 52.037 -0.029 0.000 0.833 98 A CB -2.250 16.772 19.000 0.036 0.000 1.023 98 A HN 0.856 nan 8.150 nan 0.000 0.600 99 A N -0.729 121.925 122.820 -0.276 0.000 2.024 99 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 99 A C 1.668 178.722 177.584 -0.883 0.000 1.164 99 A CA 2.175 53.820 52.037 -0.654 0.000 0.643 99 A CB -0.313 18.477 19.000 -0.350 0.000 0.806 99 A HN 1.035 nan 8.150 nan 0.000 0.451 100 E N 0.398 120.293 120.200 -0.508 0.000 2.267 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 100 E C 1.855 177.925 176.600 -0.883 0.000 0.998 100 E CA 1.197 57.315 56.400 -0.469 0.000 0.830 100 E CB -0.452 29.195 29.700 -0.089 0.000 0.751 100 E HN 0.525 nan 8.360 nan 0.000 0.491 101 A N 0.025 122.078 122.820 -1.279 0.000 1.978 101 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 101 A C 1.687 178.905 177.584 -0.610 0.000 1.170 101 A CA 1.686 52.876 52.037 -1.412 0.000 0.636 101 A CB -0.795 17.707 19.000 -0.830 0.000 0.810 101 A HN 0.584 nan 8.150 nan 0.000 0.448 102 Y N -2.135 117.951 120.300 -0.356 0.000 2.507 102 Y HA 0.409 4.959 4.550 -0.000 0.000 0.254 102 Y C 0.245 176.061 175.900 -0.140 0.000 1.171 102 Y CA -1.411 56.558 58.100 -0.218 0.000 1.238 102 Y CB -0.985 37.364 38.460 -0.184 0.000 1.148 102 Y HN 0.153 nan 8.280 nan 0.000 0.525 103 N N 3.865 122.426 118.700 -0.232 0.000 2.434 103 N HA 0.053 4.793 4.740 -0.000 0.000 0.268 103 N C -1.896 173.605 175.510 -0.015 0.000 1.256 103 N CA -1.979 51.012 53.050 -0.098 0.000 0.914 103 N CB 1.246 39.644 38.487 -0.149 0.000 1.088 103 N HN 0.065 nan 8.380 nan 0.000 0.478 104 P HA -0.076 nan 4.420 nan 0.000 0.221 104 P C 0.112 177.426 177.300 0.023 0.000 1.145 104 P CA 1.126 64.245 63.100 0.031 0.000 0.795 104 P CB 0.345 32.065 31.700 0.033 0.000 0.775 105 E N -0.578 119.629 120.200 0.012 0.000 2.444 105 E HA 0.182 4.532 4.350 -0.000 0.000 0.191 105 E C 1.173 177.784 176.600 0.017 0.000 1.041 105 E CA -0.042 56.365 56.400 0.013 0.000 0.883 105 E CB -0.223 29.482 29.700 0.009 0.000 1.024 105 E HN 0.140 nan 8.360 nan 0.000 0.470 106 G N 0.826 109.636 108.800 0.017 0.000 2.636 106 G HA2 0.146 4.106 3.960 -0.000 0.000 0.246 106 G HA3 0.146 4.106 3.960 -0.000 0.000 0.246 106 G C 1.211 176.150 174.900 0.065 0.000 1.216 106 G CA -0.551 44.576 45.100 0.044 0.000 0.854 106 G HN 0.063 nan 8.290 nan 0.000 0.572 107 I N 1.114 121.741 120.570 0.094 0.000 2.163 107 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 107 I C 3.106 179.260 176.117 0.061 0.000 1.085 107 I CA 1.780 63.126 61.300 0.078 0.000 1.347 107 I CB -0.204 37.850 38.000 0.089 0.000 1.044 107 I HN 0.543 nan 8.210 nan 0.000 0.408 108 A N -0.038 122.829 122.820 0.080 0.000 1.902 108 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 108 A C 2.189 179.746 177.584 -0.045 0.000 1.181 108 A CA 1.660 53.694 52.037 -0.005 0.000 0.623 108 A CB -0.500 18.487 19.000 -0.023 0.000 0.818 108 A HN 0.395 nan 8.150 nan 0.000 0.443 109 Q N -0.444 119.365 119.800 0.015 0.000 2.049 109 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 109 Q C 2.250 178.257 176.000 0.011 0.000 0.971 109 Q CA 1.542 57.359 55.803 0.022 0.000 0.833 109 Q CB -0.231 28.544 28.738 0.062 0.000 0.896 109 Q HN 0.650 nan 8.270 nan 0.000 0.434 110 R N 0.120 120.632 120.500 0.020 0.000 2.091 110 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 110 R C 2.244 178.554 176.300 0.016 0.000 1.136 110 R CA 1.299 57.410 56.100 0.018 0.000 0.959 110 R CB -0.560 29.755 30.300 0.024 0.000 0.856 110 R HN 0.266 nan 8.270 nan 0.000 0.437 111 A N 0.471 123.300 122.820 0.015 0.000 1.877 111 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 111 A C 2.202 179.792 177.584 0.010 0.000 1.186 111 A CA 2.021 54.070 52.037 0.020 0.000 0.620 111 A CB -0.921 18.092 19.000 0.022 0.000 0.822 111 A HN 0.296 nan 8.150 nan 0.000 0.443 112 T N -0.374 114.168 114.554 -0.021 0.000 2.652 112 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 112 T C 2.080 176.779 174.700 -0.002 0.000 1.039 112 T CA 1.664 63.746 62.100 -0.029 0.000 1.153 112 T CB -0.275 68.550 68.868 -0.071 0.000 0.863 112 T HN 0.490 nan 8.240 nan 0.000 0.428 113 R N 0.656 121.157 120.500 0.000 0.000 2.083 113 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 113 R C 2.801 179.106 176.300 0.007 0.000 1.137 113 R CA 1.431 57.534 56.100 0.005 0.000 0.951 113 R CB -0.524 29.779 30.300 0.006 0.000 0.851 113 R HN 0.396 nan 8.270 nan 0.000 0.434 114 A N 0.875 123.703 122.820 0.014 0.000 1.902 114 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 114 A C 2.163 179.764 177.584 0.028 0.000 1.181 114 A CA 1.142 53.187 52.037 0.013 0.000 0.623 114 A CB -0.456 18.557 19.000 0.022 0.000 0.818 114 A HN 0.193 nan 8.150 nan 0.000 0.443 115 L N -1.094 120.172 121.223 0.072 0.000 2.072 115 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 115 L C 2.813 179.757 176.870 0.125 0.000 1.079 115 L CA 0.779 55.712 54.840 0.155 0.000 0.752 115 L CB -0.354 41.801 42.059 0.160 0.000 0.906 115 L HN 0.242 nan 8.230 nan 0.000 0.436 116 R N -0.022 120.514 120.500 0.061 0.000 2.096 116 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 116 R C 2.022 178.333 176.300 0.019 0.000 1.127 116 R CA 1.318 57.444 56.100 0.043 0.000 0.968 116 R CB -0.537 29.775 30.300 0.019 0.000 0.861 116 R HN 0.495 nan 8.270 nan 0.000 0.440 117 E N 0.383 120.579 120.200 -0.008 0.000 2.072 117 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 117 E C 2.005 178.543 176.600 -0.104 0.000 0.982 117 E CA 0.870 57.244 56.400 -0.043 0.000 0.803 117 E CB 0.094 29.768 29.700 -0.044 0.000 0.755 117 E HN -0.023 nan 8.360 nan 0.000 0.453 118 R N -0.518 119.874 120.500 -0.179 0.000 2.093 118 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 118 R C -0.096 175.817 176.300 -0.646 0.000 1.101 118 R CA 1.044 56.861 56.100 -0.473 0.000 0.979 118 R CB 0.075 29.982 30.300 -0.655 0.000 0.877 118 R HN 0.055 nan 8.270 nan 0.000 0.441 119 F N -0.246 119.705 119.950 0.002 0.000 2.660 119 F HA 0.408 4.935 4.527 -0.000 0.000 0.352 119 F C -1.921 173.883 175.800 0.007 0.000 1.257 119 F CA -2.552 55.452 58.000 0.007 0.000 1.200 119 F CB 1.967 40.977 39.000 0.017 0.000 1.473 119 F HN -0.052 nan 8.300 nan 0.000 0.561 120 P HA -0.127 nan 4.420 nan 0.000 0.222 120 P C 1.250 178.594 177.300 0.074 0.000 1.147 120 P CA 1.257 64.401 63.100 0.073 0.000 0.790 120 P CB 0.401 32.123 31.700 0.037 0.000 0.780 121 E N -1.076 119.179 120.200 0.091 0.000 2.442 121 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 121 E C 0.601 177.235 176.600 0.056 0.000 1.030 121 E CA -0.074 56.365 56.400 0.065 0.000 0.869 121 E CB -0.244 29.492 29.700 0.060 0.000 0.857 121 E HN 0.217 nan 8.360 nan 0.000 0.505 122 L N 1.303 122.575 121.223 0.081 0.000 2.360 122 L HA 0.311 4.651 4.340 -0.000 0.000 0.276 122 L C 0.450 177.333 176.870 0.021 0.000 1.121 122 L CA -0.073 54.793 54.840 0.044 0.000 0.845 122 L CB 1.099 43.189 42.059 0.052 0.000 1.143 122 L HN -0.079 nan 8.230 nan 0.000 0.452 123 G N 6.141 114.934 108.800 -0.012 0.000 2.403 123 G HA2 0.468 4.428 3.960 -0.000 0.000 0.259 123 G HA3 0.468 4.428 3.960 -0.000 0.000 0.259 123 G C -0.569 174.298 174.900 -0.054 0.000 1.244 123 G CA -0.529 44.550 45.100 -0.034 0.000 0.849 123 G HN 0.517 nan 8.290 nan 0.000 0.532 124 I N 2.772 123.305 120.570 -0.062 0.000 2.382 124 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 124 I C -0.168 175.876 176.117 -0.122 0.000 1.002 124 I CA -0.909 60.339 61.300 -0.086 0.000 1.135 124 I CB 1.413 39.375 38.000 -0.063 0.000 1.288 124 I HN 0.305 nan 8.210 nan 0.000 0.448 125 I N 6.094 126.567 120.570 -0.162 0.000 2.328 125 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 125 I C 0.719 176.699 176.117 -0.228 0.000 1.012 125 I CA -0.381 60.810 61.300 -0.180 0.000 1.195 125 I CB 1.524 39.403 38.000 -0.201 0.000 1.350 125 I HN 0.575 nan 8.210 nan 0.000 0.464 126 T N 0.496 114.923 114.554 -0.211 0.000 2.899 126 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 126 T C -0.414 174.189 174.700 -0.162 0.000 1.004 126 T CA -0.796 61.122 62.100 -0.304 0.000 1.043 126 T CB 1.925 70.457 68.868 -0.559 0.000 1.013 126 T HN 0.409 nan 8.240 nan 0.000 0.518 127 D N 0.715 121.015 120.400 -0.167 0.000 2.232 127 D HA 0.394 5.034 4.640 -0.000 0.000 0.242 127 D C -0.931 175.489 176.300 0.201 0.000 1.093 127 D CA -0.479 53.511 54.000 -0.016 0.000 0.845 127 D CB 0.990 41.737 40.800 -0.088 0.000 1.124 127 D HN 0.400 nan 8.370 nan 0.000 0.467 128 V N 4.803 124.810 119.914 0.155 0.000 2.328 128 V HA 0.487 4.607 4.120 -0.000 0.000 0.278 128 V C -0.298 175.842 176.094 0.076 0.000 1.021 128 V CA -0.460 61.914 62.300 0.124 0.000 0.838 128 V CB 0.715 32.574 31.823 0.059 0.000 0.999 128 V HN 0.811 nan 8.190 nan 0.000 0.447 129 C N 5.109 124.486 119.300 0.127 0.000 3.136 129 C HA 0.328 4.788 4.460 -0.000 0.000 0.376 129 C C 0.522 175.644 174.990 0.220 0.000 1.114 129 C CA -0.549 58.533 59.018 0.106 0.000 1.110 129 C CB 0.931 28.714 27.740 0.071 0.000 1.452 129 C HN 0.834 nan 8.230 nan 0.000 0.542 130 L N 3.548 124.873 121.223 0.169 0.000 2.592 130 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 130 L C 2.380 179.371 176.870 0.201 0.000 1.127 130 L CA 0.827 55.824 54.840 0.262 0.000 0.884 130 L CB -0.498 41.647 42.059 0.143 0.000 1.065 130 L HN 0.970 nan 8.230 nan 0.000 0.457 131 C N -0.229 119.139 119.300 0.112 0.000 2.413 131 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 131 C C -0.040 174.896 174.990 -0.089 0.000 1.265 131 C CA 0.410 59.455 59.018 0.044 0.000 1.752 131 C CB -1.877 25.910 27.740 0.078 0.000 1.998 131 C HN 0.285 nan 8.230 nan 0.000 0.489 132 P HA 0.093 nan 4.420 nan 0.000 0.242 132 P C 0.740 177.567 177.300 -0.788 0.000 1.197 132 P CA 1.109 63.837 63.100 -0.620 0.000 0.765 132 P CB -0.263 30.844 31.700 -0.989 0.000 0.936 133 F N -1.910 118.019 119.950 -0.034 0.000 2.784 133 F HA 0.147 4.674 4.527 -0.000 0.000 0.323 133 F C 1.172 176.899 175.800 -0.121 0.000 1.085 133 F CA -0.070 57.889 58.000 -0.069 0.000 1.196 133 F CB -0.757 38.202 39.000 -0.068 0.000 1.053 133 F HN -0.266 nan 8.300 nan 0.000 0.578 134 T N -2.026 112.493 114.554 -0.058 0.000 2.882 134 T HA 0.262 4.612 4.350 -0.000 0.000 0.287 134 T C 1.354 175.863 174.700 -0.319 0.000 0.992 134 T CA 0.100 62.028 62.100 -0.288 0.000 1.076 134 T CB 1.628 70.148 68.868 -0.580 0.000 0.961 134 T HN 0.225 nan 8.240 nan 0.000 0.490 135 T N -0.511 113.840 114.554 -0.338 0.000 2.867 135 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 135 T C 1.504 176.130 174.700 -0.124 0.000 1.057 135 T CA 1.563 63.560 62.100 -0.172 0.000 1.136 135 T CB -0.836 67.984 68.868 -0.080 0.000 0.874 135 T HN 0.962 nan 8.240 nan 0.000 0.466 136 H N -0.018 119.064 119.070 0.020 0.000 2.553 136 H HA 0.538 5.094 4.556 -0.000 0.000 0.265 136 H C 1.830 177.174 175.328 0.026 0.000 0.964 136 H CA -0.286 55.776 56.048 0.022 0.000 1.156 136 H CB -0.639 29.139 29.762 0.027 0.000 1.411 136 H HN 0.459 nan 8.280 nan 0.000 0.558 137 G N -0.057 108.757 108.800 0.023 0.000 2.184 137 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 137 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 137 G C 0.282 175.295 174.900 0.189 0.000 0.975 137 G CA 0.351 45.497 45.100 0.078 0.000 0.642 137 G HN 0.487 nan 8.290 nan 0.000 0.536 138 Q N 0.103 120.150 119.800 0.413 0.000 2.382 138 Q HA 0.314 4.654 4.340 -0.000 0.000 0.229 138 Q C 0.675 176.807 176.000 0.221 0.000 1.006 138 Q CA -0.144 55.852 55.803 0.321 0.000 0.916 138 Q CB 0.533 29.401 28.738 0.215 0.000 1.235 138 Q HN 0.228 nan 8.270 nan 0.000 0.512 139 D N -0.043 120.440 120.400 0.138 0.000 2.363 139 D HA 0.096 4.736 4.640 -0.000 0.000 0.220 139 D C 0.688 176.949 176.300 -0.065 0.000 0.994 139 D CA 0.612 54.626 54.000 0.023 0.000 0.890 139 D CB 0.286 41.092 40.800 0.009 0.000 0.906 139 D HN 0.551 nan 8.370 nan 0.000 0.530 140 G N -0.641 108.104 108.800 -0.091 0.000 2.975 140 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 140 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 140 G C -1.051 173.868 174.900 0.031 0.000 1.334 140 G CA -0.622 44.428 45.100 -0.084 0.000 0.843 140 G HN -0.112 nan 8.290 nan 0.000 0.548 141 I N 1.266 121.834 120.570 -0.005 0.000 2.395 141 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 141 I C 0.249 176.343 176.117 -0.038 0.000 1.023 141 I CA -0.242 61.084 61.300 0.043 0.000 1.350 141 I CB 0.874 38.891 38.000 0.029 0.000 1.409 141 I HN 0.203 nan 8.210 nan 0.000 0.507 142 L N 5.347 126.541 121.223 -0.047 0.000 2.375 142 L HA 0.235 4.575 4.340 -0.000 0.000 0.271 142 L C 0.426 177.283 176.870 -0.021 0.000 1.107 142 L CA -0.848 53.926 54.840 -0.110 0.000 0.806 142 L CB 0.892 42.825 42.059 -0.211 0.000 1.146 142 L HN 0.595 nan 8.230 nan 0.000 0.447 143 D N -0.098 120.311 120.400 0.016 0.000 2.447 143 D HA 0.012 4.652 4.640 -0.000 0.000 0.265 143 D C 0.224 176.548 176.300 0.040 0.000 1.250 143 D CA -0.479 53.550 54.000 0.049 0.000 1.046 143 D CB 0.557 41.415 40.800 0.097 0.000 1.095 143 D HN 0.354 nan 8.370 nan 0.000 0.555 144 D N -1.335 119.089 120.400 0.040 0.000 2.378 144 D HA -0.017 4.622 4.640 -0.000 0.000 0.227 144 D C 0.154 176.473 176.300 0.031 0.000 1.012 144 D CA 0.534 54.551 54.000 0.030 0.000 0.905 144 D CB -0.038 40.777 40.800 0.024 0.000 0.895 144 D HN 0.335 nan 8.370 nan 0.000 0.532 145 D N -0.916 119.511 120.400 0.045 0.000 2.369 145 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 145 D C 1.457 177.794 176.300 0.062 0.000 1.077 145 D CA 0.235 54.262 54.000 0.046 0.000 0.842 145 D CB 0.797 41.621 40.800 0.040 0.000 0.947 145 D HN 0.190 nan 8.370 nan 0.000 0.509 146 G N 1.215 110.046 108.800 0.052 0.000 2.143 146 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.249 146 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.249 146 G C -0.077 174.859 174.900 0.060 0.000 0.981 146 G CA -0.014 45.099 45.100 0.022 0.000 0.665 146 G HN 0.399 nan 8.290 nan 0.000 0.528 147 Y N 0.846 121.126 120.300 -0.033 0.000 2.334 147 Y HA 0.558 5.108 4.550 -0.000 0.000 0.328 147 Y C 0.518 176.396 175.900 -0.038 0.000 1.130 147 Y CA -1.045 57.047 58.100 -0.013 0.000 1.163 147 Y CB 1.614 40.073 38.460 -0.002 0.000 1.207 147 Y HN 0.171 nan 8.280 nan 0.000 0.471 148 V N 8.355 127.842 119.914 -0.713 0.000 2.397 148 V HA 0.026 4.146 4.120 -0.000 0.000 0.262 148 V C 0.234 175.893 176.094 -0.724 0.000 1.047 148 V CA -0.223 61.708 62.300 -0.617 0.000 1.003 148 V CB -0.525 30.941 31.823 -0.595 0.000 1.037 148 V HN 0.625 nan 8.190 nan 0.000 0.480 149 L N 4.516 125.556 121.223 -0.305 0.000 2.455 149 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 149 L C 1.542 178.332 176.870 -0.133 0.000 1.174 149 L CA 0.202 54.975 54.840 -0.111 0.000 0.869 149 L CB 0.149 42.196 42.059 -0.020 0.000 1.130 149 L HN 0.617 nan 8.230 nan 0.000 0.474 150 N N 1.353 120.019 118.700 -0.057 0.000 2.083 150 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 150 N C 1.136 176.618 175.510 -0.048 0.000 1.047 150 N CA 1.551 54.563 53.050 -0.064 0.000 0.845 150 N CB 0.250 38.737 38.487 0.000 0.000 1.025 150 N HN 0.632 nan 8.380 nan 0.000 0.428 151 D N -0.663 119.727 120.400 -0.016 0.000 2.162 151 D HA -0.023 4.617 4.640 -0.000 0.000 0.203 151 D C 2.015 178.302 176.300 -0.021 0.000 0.967 151 D CA 0.424 54.415 54.000 -0.016 0.000 0.840 151 D CB -0.302 40.496 40.800 -0.003 0.000 0.972 151 D HN 0.074 nan 8.370 nan 0.000 0.482 152 V N 0.877 120.781 119.914 -0.017 0.000 2.407 152 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 152 V C 2.382 178.461 176.094 -0.026 0.000 1.055 152 V CA 1.625 63.915 62.300 -0.017 0.000 1.049 152 V CB -0.488 31.332 31.823 -0.006 0.000 0.662 152 V HN 0.145 nan 8.190 nan 0.000 0.455 153 S N -0.147 115.526 115.700 -0.045 0.000 2.368 153 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 153 S C 1.889 176.461 174.600 -0.046 0.000 1.030 153 S CA 1.527 59.696 58.200 -0.052 0.000 0.999 153 S CB -0.348 62.791 63.200 -0.102 0.000 0.844 153 S HN 0.513 nan 8.310 nan 0.000 0.459 154 I N 1.879 122.420 120.570 -0.049 0.000 2.264 154 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 154 I C 1.907 177.998 176.117 -0.044 0.000 1.111 154 I CA 1.139 62.413 61.300 -0.044 0.000 1.382 154 I CB -0.425 37.552 38.000 -0.038 0.000 1.060 154 I HN 0.202 nan 8.210 nan 0.000 0.418 155 D N 0.346 120.721 120.400 -0.042 0.000 2.144 155 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 155 D C 2.321 178.581 176.300 -0.067 0.000 0.984 155 D CA 1.159 55.126 54.000 -0.055 0.000 0.834 155 D CB -0.151 40.619 40.800 -0.049 0.000 0.955 155 D HN 0.198 nan 8.370 nan 0.000 0.465 156 V N 1.120 121.014 119.914 -0.034 0.000 2.379 156 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 156 V C 2.684 178.771 176.094 -0.010 0.000 1.044 156 V CA 0.876 63.178 62.300 0.004 0.000 1.036 156 V CB -0.518 31.344 31.823 0.066 0.000 0.664 156 V HN 0.158 nan 8.190 nan 0.000 0.453 157 L N -0.183 121.023 121.223 -0.028 0.000 2.043 157 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 157 L C 2.509 179.333 176.870 -0.076 0.000 1.075 157 L CA 1.213 56.026 54.840 -0.045 0.000 0.752 157 L CB -0.846 41.190 42.059 -0.038 0.000 0.891 157 L HN 0.196 nan 8.230 nan 0.000 0.432 158 V N -0.125 119.744 119.914 -0.075 0.000 2.295 158 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 158 V C 2.652 178.676 176.094 -0.117 0.000 1.049 158 V CA 1.840 64.089 62.300 -0.084 0.000 1.024 158 V CB -0.599 31.181 31.823 -0.071 0.000 0.648 158 V HN 0.419 nan 8.190 nan 0.000 0.447 159 R N -0.341 120.069 120.500 -0.150 0.000 2.091 159 R HA -0.258 4.082 4.340 -0.000 0.000 0.238 159 R C 2.420 178.633 176.300 -0.144 0.000 1.136 159 R CA 2.019 57.989 56.100 -0.217 0.000 0.959 159 R CB -0.462 29.549 30.300 -0.481 0.000 0.856 159 R HN 0.624 nan 8.270 nan 0.000 0.437 160 Q N 0.616 120.344 119.800 -0.121 0.000 2.002 160 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 160 Q C 2.164 177.845 176.000 -0.532 0.000 0.988 160 Q CA 1.939 57.575 55.803 -0.277 0.000 0.843 160 Q CB -0.185 28.404 28.738 -0.250 0.000 0.908 160 Q HN 0.390 nan 8.270 nan 0.000 0.420 161 A N 0.882 123.488 122.820 -0.357 0.000 1.917 161 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 161 A C 2.113 179.577 177.584 -0.200 0.000 1.182 161 A CA 1.641 53.512 52.037 -0.276 0.000 0.633 161 A CB -0.904 18.020 19.000 -0.126 0.000 0.819 161 A HN 0.492 nan 8.150 nan 0.000 0.448 162 L N 0.331 121.466 121.223 -0.147 0.000 2.046 162 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 162 L C 3.062 179.875 176.870 -0.096 0.000 1.077 162 L CA 1.637 56.422 54.840 -0.091 0.000 0.747 162 L CB -0.569 41.470 42.059 -0.033 0.000 0.896 162 L HN 0.653 nan 8.230 nan 0.000 0.432 163 S N -1.244 114.395 115.700 -0.102 0.000 2.383 163 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 163 S C 1.761 176.394 174.600 0.054 0.000 1.030 163 S CA 1.302 59.487 58.200 -0.025 0.000 1.002 163 S CB -0.785 62.418 63.200 0.005 0.000 0.829 163 S HN 0.550 nan 8.310 nan 0.000 0.467 164 H N 1.301 120.326 119.070 -0.074 0.000 2.357 164 H HA 0.155 4.711 4.556 -0.000 0.000 0.301 164 H C 2.683 177.928 175.328 -0.139 0.000 1.082 164 H CA 0.763 56.759 56.048 -0.086 0.000 1.342 164 H CB -0.258 29.458 29.762 -0.077 0.000 1.389 164 H HN 0.605 nan 8.280 nan 0.000 0.511 165 A N 1.332 124.087 122.820 -0.109 0.000 1.933 165 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 165 A C 2.074 179.467 177.584 -0.317 0.000 1.175 165 A CA 1.675 53.485 52.037 -0.378 0.000 0.628 165 A CB -0.307 18.173 19.000 -0.868 0.000 0.814 165 A HN 0.451 nan 8.150 nan 0.000 0.444 166 E N -0.334 119.756 120.200 -0.183 0.000 2.150 166 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 166 E C 2.107 178.709 176.600 0.003 0.000 0.985 166 E CA 0.835 57.226 56.400 -0.016 0.000 0.814 166 E CB -0.243 29.479 29.700 0.036 0.000 0.752 166 E HN 0.621 nan 8.360 nan 0.000 0.466 167 A N 0.124 122.944 122.820 0.001 0.000 2.168 167 A HA 0.111 4.431 4.320 -0.000 0.000 0.215 167 A C 1.791 179.371 177.584 -0.006 0.000 1.152 167 A CA 1.145 53.186 52.037 0.007 0.000 0.716 167 A CB -0.256 18.753 19.000 0.016 0.000 0.794 167 A HN 0.373 nan 8.150 nan 0.000 0.465 168 G N -2.619 106.168 108.800 -0.021 0.000 2.168 168 G HA2 0.184 4.144 3.960 -0.000 0.000 0.197 168 G HA3 0.184 4.144 3.960 -0.000 0.000 0.197 168 G C 0.329 175.211 174.900 -0.030 0.000 0.997 168 G CA 0.090 45.180 45.100 -0.017 0.000 0.658 168 G HN 1.502 nan 8.290 nan 0.000 0.513 169 A N -0.168 122.624 122.820 -0.047 0.000 2.477 169 A HA 0.606 4.926 4.320 -0.000 0.000 0.246 169 A C 1.224 178.777 177.584 -0.052 0.000 1.078 169 A CA 1.195 53.198 52.037 -0.057 0.000 0.770 169 A CB 0.336 19.293 19.000 -0.072 0.000 1.011 169 A HN 0.472 nan 8.150 nan 0.000 0.494 170 Q N 0.644 120.415 119.800 -0.049 0.000 2.269 170 Q HA 0.170 4.510 4.340 -0.000 0.000 0.201 170 Q C -0.272 175.695 176.000 -0.054 0.000 0.946 170 Q CA 0.881 56.659 55.803 -0.041 0.000 0.877 170 Q CB 0.263 28.980 28.738 -0.035 0.000 0.963 170 Q HN 0.522 nan 8.270 nan 0.000 0.472 171 V N 0.725 120.597 119.914 -0.071 0.000 2.686 171 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 171 V C -0.746 175.310 176.094 -0.064 0.000 1.065 171 V CA -1.202 61.048 62.300 -0.083 0.000 0.894 171 V CB 1.935 33.682 31.823 -0.127 0.000 1.004 171 V HN 0.005 nan 8.190 nan 0.000 0.424 172 V N 1.187 121.082 119.914 -0.033 0.000 2.581 172 V HA 1.014 5.134 4.120 -0.000 0.000 0.303 172 V C 0.103 176.208 176.094 0.018 0.000 1.041 172 V CA -0.637 61.675 62.300 0.021 0.000 0.907 172 V CB 1.635 33.495 31.823 0.062 0.000 0.994 172 V HN 1.256 nan 8.190 nan 0.000 0.442 173 A N 5.214 128.073 122.820 0.064 0.000 2.483 173 A HA 0.829 5.149 4.320 -0.000 0.000 0.308 173 A C -2.868 174.843 177.584 0.211 0.000 1.291 173 A CA -1.730 50.393 52.037 0.143 0.000 0.774 173 A CB 0.902 20.005 19.000 0.173 0.000 1.134 173 A HN 0.747 nan 8.150 nan 0.000 0.471 174 P HA 0.108 nan 4.420 nan 0.000 0.269 174 P C 0.716 178.035 177.300 0.032 0.000 1.252 174 P CA 0.271 63.418 63.100 0.078 0.000 0.780 174 P CB 0.977 32.706 31.700 0.049 0.000 0.829 175 S N 1.030 116.587 115.700 -0.238 0.000 2.568 175 S HA 0.011 4.481 4.470 -0.000 0.000 0.232 175 S C 1.009 175.427 174.600 -0.303 0.000 0.975 175 S CA -0.285 57.521 58.200 -0.658 0.000 0.949 175 S CB -0.426 62.066 63.200 -1.181 0.000 0.829 175 S HN 0.416 nan 8.310 nan 0.000 0.479 176 D N 0.988 121.312 120.400 -0.127 0.000 2.289 176 D HA -0.054 4.586 4.640 -0.000 0.000 0.207 176 D C 0.813 177.108 176.300 -0.009 0.000 0.966 176 D CA 0.192 54.153 54.000 -0.064 0.000 0.868 176 D CB -0.365 40.393 40.800 -0.070 0.000 0.943 176 D HN 0.238 nan 8.370 nan 0.000 0.514 177 M N -0.117 119.492 119.600 0.014 0.000 2.576 177 M HA -0.162 4.318 4.480 -0.000 0.000 0.200 177 M C -0.406 175.909 176.300 0.026 0.000 0.487 177 M CA 0.689 56.027 55.300 0.063 0.000 0.553 177 M CB -1.671 31.019 32.600 0.150 0.000 2.042 177 M HN 0.220 nan 8.290 nan 0.000 0.758 178 M N 0.261 119.833 119.600 -0.048 0.000 2.242 178 M HA 0.213 4.693 4.480 -0.000 0.000 0.344 178 M C 0.664 176.954 176.300 -0.017 0.000 1.140 178 M CA 0.048 55.308 55.300 -0.066 0.000 1.160 178 M CB 0.331 32.875 32.600 -0.093 0.000 1.491 178 M HN 0.042 nan 8.290 nan 0.000 0.459 179 D N 1.405 121.803 120.400 -0.003 0.000 2.414 179 D HA 0.303 4.943 4.640 -0.000 0.000 0.242 179 D C 1.286 177.586 176.300 -0.000 0.000 1.129 179 D CA 0.988 54.993 54.000 0.009 0.000 0.885 179 D CB 0.661 41.474 40.800 0.021 0.000 1.198 179 D HN 0.904 nan 8.370 nan 0.000 0.437 180 G N 2.497 111.298 108.800 0.002 0.000 2.189 180 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 180 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 180 G C 1.347 176.242 174.900 -0.008 0.000 0.975 180 G CA 0.770 45.869 45.100 -0.002 0.000 0.644 180 G HN 0.577 nan 8.290 nan 0.000 0.537 181 R N 0.692 121.185 120.500 -0.011 0.000 2.148 181 R HA 0.073 4.413 4.340 -0.000 0.000 0.223 181 R C 2.174 178.468 176.300 -0.011 0.000 1.088 181 R CA 1.639 57.730 56.100 -0.015 0.000 0.985 181 R CB -0.535 29.752 30.300 -0.021 0.000 0.880 181 R HN 0.423 nan 8.270 nan 0.000 0.451 182 I N 1.754 122.320 120.570 -0.005 0.000 2.179 182 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 182 I C 2.546 178.658 176.117 -0.007 0.000 1.088 182 I CA 1.670 62.967 61.300 -0.005 0.000 1.357 182 I CB -1.770 36.227 38.000 -0.006 0.000 1.051 182 I HN 0.351 nan 8.210 nan 0.000 0.409 183 G N 0.405 109.201 108.800 -0.007 0.000 2.408 183 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 183 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 183 G C 1.850 176.745 174.900 -0.008 0.000 1.150 183 G CA 0.930 46.026 45.100 -0.007 0.000 0.776 183 G HN 0.494 nan 8.290 nan 0.000 0.542 184 A N 0.619 123.432 122.820 -0.011 0.000 1.898 184 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 184 A C 2.385 179.959 177.584 -0.017 0.000 1.181 184 A CA 1.126 53.154 52.037 -0.016 0.000 0.620 184 A CB -0.297 18.691 19.000 -0.020 0.000 0.819 184 A HN 0.365 nan 8.150 nan 0.000 0.442 185 I N -1.073 119.487 120.570 -0.017 0.000 2.202 185 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 185 I C 2.658 178.771 176.117 -0.007 0.000 1.091 185 I CA 1.588 62.877 61.300 -0.017 0.000 1.368 185 I CB -0.218 37.771 38.000 -0.019 0.000 1.058 185 I HN 0.280 nan 8.210 nan 0.000 0.410 186 R N 1.399 121.897 120.500 -0.004 0.000 2.091 186 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 186 R C 2.118 178.420 176.300 0.004 0.000 1.136 186 R CA 1.875 57.975 56.100 0.002 0.000 0.959 186 R CB -0.587 29.712 30.300 -0.001 0.000 0.856 186 R HN 0.399 nan 8.270 nan 0.000 0.437 187 E N -0.559 119.640 120.200 -0.002 0.000 2.077 187 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 187 E C 1.740 178.338 176.600 -0.003 0.000 0.989 187 E CA 1.258 57.656 56.400 -0.004 0.000 0.800 187 E CB -0.197 29.498 29.700 -0.008 0.000 0.746 187 E HN 0.442 nan 8.360 nan 0.000 0.452 188 A N 1.244 124.062 122.820 -0.004 0.000 1.883 188 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 188 A C 2.245 179.847 177.584 0.029 0.000 1.186 188 A CA 1.394 53.431 52.037 0.001 0.000 0.624 188 A CB -0.770 18.223 19.000 -0.012 0.000 0.822 188 A HN 0.300 nan 8.150 nan 0.000 0.444 189 L N -0.759 120.493 121.223 0.049 0.000 2.017 189 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 189 L C 2.754 179.664 176.870 0.067 0.000 1.073 189 L CA 1.461 56.368 54.840 0.111 0.000 0.745 189 L CB -0.596 41.517 42.059 0.089 0.000 0.894 189 L HN 0.359 nan 8.230 nan 0.000 0.432 190 E N -0.407 119.809 120.200 0.027 0.000 2.051 190 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 190 E C 2.360 178.946 176.600 -0.022 0.000 0.991 190 E CA 1.480 57.882 56.400 0.003 0.000 0.799 190 E CB -0.330 29.370 29.700 0.001 0.000 0.748 190 E HN 0.318 nan 8.360 nan 0.000 0.449 191 S N 0.520 116.208 115.700 -0.020 0.000 2.365 191 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 191 S C 1.941 176.506 174.600 -0.059 0.000 1.039 191 S CA 1.540 59.721 58.200 -0.033 0.000 1.033 191 S CB -0.092 63.092 63.200 -0.026 0.000 0.887 191 S HN 0.311 nan 8.310 nan 0.000 0.447 192 A N -0.602 122.174 122.820 -0.074 0.000 2.238 192 A HA 0.471 4.791 4.320 -0.000 0.000 0.208 192 A C 1.700 179.096 177.584 -0.313 0.000 1.177 192 A CA 1.046 52.989 52.037 -0.158 0.000 0.804 192 A CB -0.989 17.938 19.000 -0.122 0.000 0.823 192 A HN 1.437 nan 8.150 nan 0.000 0.482 193 G N -1.373 107.296 108.800 -0.219 0.000 2.157 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 193 G C 0.136 174.909 174.900 -0.212 0.000 0.979 193 G CA 0.256 45.230 45.100 -0.210 0.000 0.650 193 G HN 0.650 nan 8.290 nan 0.000 0.529 194 H N 1.532 120.596 119.070 -0.011 0.000 2.768 194 H HA 0.300 4.856 4.556 -0.000 0.000 0.219 194 H C 1.802 177.125 175.328 -0.009 0.000 1.898 194 H CA 0.766 56.809 56.048 -0.008 0.000 1.313 194 H CB -0.203 29.554 29.762 -0.009 0.000 1.701 194 H HN 0.279 nan 8.280 nan 0.000 0.534 195 T N 0.179 114.774 114.554 0.067 0.000 2.788 195 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 195 T C 1.627 176.350 174.700 0.038 0.000 1.044 195 T CA 1.049 63.171 62.100 0.036 0.000 1.139 195 T CB 0.224 69.101 68.868 0.014 0.000 0.867 195 T HN 0.490 nan 8.240 nan 0.000 0.454 196 N N 0.843 119.570 118.700 0.045 0.000 2.230 196 N HA 0.140 4.880 4.740 -0.000 0.000 0.202 196 N C -0.314 175.209 175.510 0.021 0.000 1.119 196 N CA 0.014 53.081 53.050 0.028 0.000 0.851 196 N CB 0.534 39.035 38.487 0.023 0.000 0.990 196 N HN 0.208 nan 8.380 nan 0.000 0.497 197 V N 2.457 122.390 119.914 0.032 0.000 2.450 197 V HA 0.036 4.156 4.120 -0.000 0.000 0.281 197 V C 0.852 176.940 176.094 -0.009 0.000 1.019 197 V CA -0.068 62.233 62.300 0.002 0.000 1.062 197 V CB -0.036 31.780 31.823 -0.012 0.000 0.979 197 V HN 0.055 nan 8.190 nan 0.000 0.477 198 R N 3.360 123.843 120.500 -0.028 0.000 2.582 198 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 198 R C -0.684 175.587 176.300 -0.048 0.000 1.078 198 R CA -0.242 55.833 56.100 -0.042 0.000 1.127 198 R CB 0.987 31.247 30.300 -0.066 0.000 1.038 198 R HN 0.530 nan 8.270 nan 0.000 0.500 199 V N 3.928 123.813 119.914 -0.047 0.000 2.350 199 V HA 0.257 4.377 4.120 -0.000 0.000 0.285 199 V C -0.315 175.738 176.094 -0.069 0.000 1.014 199 V CA -0.492 61.783 62.300 -0.041 0.000 0.831 199 V CB 1.358 33.168 31.823 -0.021 0.000 1.000 199 V HN 0.712 nan 8.190 nan 0.000 0.433 200 M N 5.529 125.073 119.600 -0.093 0.000 2.152 200 M HA 0.634 5.114 4.480 -0.000 0.000 0.354 200 M C 0.283 176.542 176.300 -0.067 0.000 1.173 200 M CA -0.427 54.776 55.300 -0.163 0.000 1.110 200 M CB 0.547 32.966 32.600 -0.300 0.000 1.366 200 M HN 0.710 nan 8.290 nan 0.000 0.415 201 A N 4.259 127.057 122.820 -0.036 0.000 2.450 201 A HA 0.253 4.573 4.320 -0.000 0.000 0.255 201 A C -1.206 176.421 177.584 0.071 0.000 1.096 201 A CA -0.097 51.965 52.037 0.042 0.000 0.778 201 A CB -0.065 18.942 19.000 0.012 0.000 1.031 201 A HN 0.781 nan 8.150 nan 0.000 0.494 202 Y N 2.909 123.206 120.300 -0.005 0.000 2.613 202 Y HA 0.164 4.714 4.550 -0.000 0.000 0.354 202 Y C 1.512 177.407 175.900 -0.008 0.000 1.063 202 Y CA 0.334 58.440 58.100 0.010 0.000 1.384 202 Y CB 0.661 39.129 38.460 0.014 0.000 1.199 202 Y HN 0.728 nan 8.280 nan 0.000 0.517 203 S N 1.955 117.712 115.700 0.094 0.000 2.387 203 S HA 0.159 4.629 4.470 -0.000 0.000 0.221 203 S C 0.994 175.598 174.600 0.007 0.000 1.041 203 S CA 0.552 58.773 58.200 0.034 0.000 0.959 203 S CB 0.188 63.383 63.200 -0.008 0.000 0.843 203 S HN 0.565 nan 8.310 nan 0.000 0.488 204 A N 1.870 124.694 122.820 0.007 0.000 2.786 204 A HA 0.534 4.854 4.320 -0.000 0.000 0.346 204 A C -0.281 177.243 177.584 -0.101 0.000 1.265 204 A CA -0.462 51.515 52.037 -0.100 0.000 0.858 204 A CB 0.107 19.106 19.000 -0.000 0.000 1.118 204 A HN 0.229 nan 8.150 nan 0.000 0.482 205 K N 2.296 122.620 120.400 -0.127 0.000 2.293 205 K HA 0.544 4.864 4.320 -0.000 0.000 0.267 205 K C -1.545 174.971 176.600 -0.140 0.000 1.010 205 K CA -0.374 55.904 56.287 -0.015 0.000 0.875 205 K CB 0.665 33.211 32.500 0.077 0.000 1.106 205 K HN 0.533 nan 8.250 nan 0.000 0.450 206 Y N 1.308 121.567 120.300 -0.068 0.000 2.376 206 Y HA 0.337 4.887 4.550 -0.000 0.000 0.325 206 Y C 0.571 176.476 175.900 0.008 0.000 1.199 206 Y CA -0.671 57.363 58.100 -0.110 0.000 1.206 206 Y CB 1.719 39.943 38.460 -0.393 0.000 1.229 206 Y HN 0.673 nan 8.280 nan 0.000 0.480 207 A N 2.401 125.304 122.820 0.138 0.000 2.906 207 A HA 0.334 4.654 4.320 -0.000 0.000 0.289 207 A C 0.199 177.812 177.584 0.049 0.000 1.675 207 A CA 0.092 52.176 52.037 0.078 0.000 1.372 207 A CB -0.842 18.167 19.000 0.015 0.000 1.091 207 A HN 0.485 nan 8.150 nan 0.000 0.579 208 S N 0.989 116.635 115.700 -0.090 0.000 2.593 208 S HA 0.603 5.073 4.470 -0.000 0.000 0.297 208 S C 1.097 175.515 174.600 -0.303 0.000 1.112 208 S CA 0.038 58.096 58.200 -0.237 0.000 1.043 208 S CB 1.475 64.396 63.200 -0.466 0.000 1.054 208 S HN 1.092 nan 8.310 nan 0.000 0.516 209 A N 2.731 125.420 122.820 -0.218 0.000 2.208 209 A HA 0.189 4.509 4.320 -0.000 0.000 0.209 209 A C 0.854 178.275 177.584 -0.270 0.000 1.161 209 A CA 0.587 52.484 52.037 -0.233 0.000 0.782 209 A CB -0.567 18.270 19.000 -0.272 0.000 0.816 209 A HN 0.867 nan 8.150 nan 0.000 0.477 210 Y N -1.902 118.246 120.300 -0.252 0.000 2.529 210 Y HA 0.000 4.551 4.550 0.000 0.000 0.290 210 Y C 1.090 176.972 175.900 -0.031 0.000 1.177 210 Y CA 0.528 58.559 58.100 -0.114 0.000 1.305 210 Y CB -0.109 38.319 38.460 -0.054 0.000 1.047 210 Y HN 0.453 nan 8.280 nan 0.000 0.522 211 Y N -1.487 118.891 120.300 0.129 0.000 2.490 211 Y HA 0.182 4.732 4.550 -0.000 0.000 0.281 211 Y C 2.228 178.184 175.900 0.094 0.000 1.174 211 Y CA -0.294 57.847 58.100 0.068 0.000 1.295 211 Y CB -0.965 37.494 38.460 -0.002 0.000 1.062 211 Y HN 0.083 nan 8.280 nan 0.000 0.522 212 G N 1.915 110.829 108.800 0.191 0.000 2.529 212 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 212 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 212 G C -0.455 174.503 174.900 0.097 0.000 1.177 212 G CA 1.017 46.186 45.100 0.115 0.000 0.773 212 G HN 0.290 nan 8.290 nan 0.000 0.573 213 P HA -0.099 nan 4.420 nan 0.000 0.218 213 P C 1.581 178.859 177.300 -0.037 0.000 1.148 213 P CA 0.715 63.825 63.100 0.017 0.000 0.822 213 P CB -0.144 31.573 31.700 0.027 0.000 0.784 214 F N 0.950 120.847 119.950 -0.089 0.000 2.186 214 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 214 F C 2.112 177.812 175.800 -0.166 0.000 1.090 214 F CA 1.376 59.301 58.000 -0.125 0.000 1.307 214 F CB -0.356 38.624 39.000 -0.033 0.000 1.019 214 F HN -0.290 nan 8.300 nan 0.000 0.489 215 R N 0.362 120.933 120.500 0.117 0.000 2.096 215 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 215 R C 1.834 178.029 176.300 -0.175 0.000 1.127 215 R CA 1.522 57.616 56.100 -0.009 0.000 0.968 215 R CB -0.554 29.802 30.300 0.093 0.000 0.861 215 R HN 0.319 nan 8.270 nan 0.000 0.440 216 D N 0.725 121.024 120.400 -0.167 0.000 2.097 216 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 216 D C 1.852 177.933 176.300 -0.364 0.000 0.989 216 D CA 1.681 55.553 54.000 -0.213 0.000 0.827 216 D CB -0.346 40.354 40.800 -0.167 0.000 0.966 216 D HN 0.245 nan 8.370 nan 0.000 0.456 217 A N 0.484 122.960 122.820 -0.575 0.000 1.933 217 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 217 A C 2.358 179.416 177.584 -0.877 0.000 1.175 217 A CA 1.111 52.593 52.037 -0.926 0.000 0.628 217 A CB -0.617 17.319 19.000 -1.774 0.000 0.814 217 A HN 0.194 nan 8.150 nan 0.000 0.444 218 V N -1.049 118.370 119.914 -0.825 0.000 3.235 218 V HA 0.308 4.428 4.120 -0.000 0.000 0.259 218 V C 1.532 177.428 176.094 -0.331 0.000 1.133 218 V CA 1.424 63.402 62.300 -0.538 0.000 1.128 218 V CB -0.275 31.123 31.823 -0.707 0.000 0.757 218 V HN 1.251 nan 8.190 nan 0.000 0.469 219 G N 0.399 109.017 108.800 -0.305 0.000 2.137 219 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 219 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 219 G C 0.819 175.629 174.900 -0.150 0.000 1.002 219 G CA 0.875 45.857 45.100 -0.197 0.000 0.702 219 G HN 0.927 nan 8.290 nan 0.000 0.515 220 S N -1.241 114.372 115.700 -0.146 0.000 2.517 220 S HA 0.556 5.026 4.470 -0.000 0.000 0.214 220 S C 2.467 177.042 174.600 -0.042 0.000 0.991 220 S CA 1.074 59.224 58.200 -0.083 0.000 0.906 220 S CB 0.352 63.523 63.200 -0.048 0.000 0.789 220 S HN 1.628 nan 8.310 nan 0.000 0.513 221 A N 2.417 125.205 122.820 -0.053 0.000 1.892 221 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 221 A C 2.419 179.992 177.584 -0.018 0.000 1.188 221 A CA 2.130 54.152 52.037 -0.024 0.000 0.631 221 A CB -1.329 17.645 19.000 -0.043 0.000 0.822 221 A HN 0.541 nan 8.150 nan 0.000 0.447 222 S N 0.047 115.727 115.700 -0.033 0.000 2.383 222 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 222 S C 1.798 176.392 174.600 -0.009 0.000 1.026 222 S CA 1.563 59.750 58.200 -0.022 0.000 0.981 222 S CB -0.497 62.683 63.200 -0.033 0.000 0.818 222 S HN 0.764 nan 8.310 nan 0.000 0.472 223 N N 1.305 119.997 118.700 -0.013 0.000 2.106 223 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 223 N C 1.611 177.143 175.510 0.036 0.000 1.029 223 N CA 0.785 53.836 53.050 0.001 0.000 0.848 223 N CB -0.273 38.200 38.487 -0.024 0.000 1.007 223 N HN 0.179 nan 8.380 nan 0.000 0.423 224 L N 0.086 121.333 121.223 0.039 0.000 2.093 224 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 224 L C 1.323 178.223 176.870 0.051 0.000 1.085 224 L CA 1.521 56.400 54.840 0.065 0.000 0.755 224 L CB -0.968 41.130 42.059 0.065 0.000 0.904 224 L HN 0.325 nan 8.230 nan 0.000 0.435 225 G N -0.327 108.492 108.800 0.032 0.000 2.591 225 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.298 225 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.298 225 G C 0.922 175.837 174.900 0.025 0.000 1.195 225 G CA 0.513 45.627 45.100 0.024 0.000 0.989 225 G HN 0.331 nan 8.290 nan 0.000 0.551 226 K N 1.973 122.387 120.400 0.023 0.000 2.476 226 K HA 0.265 4.585 4.320 -0.000 0.000 0.196 226 K C 1.472 178.087 176.600 0.025 0.000 1.025 226 K CA 0.442 56.741 56.287 0.020 0.000 1.138 226 K CB 0.096 32.605 32.500 0.015 0.000 0.860 226 K HN 0.670 nan 8.250 nan 0.000 0.515 227 G N 1.967 110.788 108.800 0.035 0.000 2.594 227 G HA2 0.036 3.996 3.960 -0.000 0.000 0.243 227 G HA3 0.036 3.996 3.960 -0.000 0.000 0.243 227 G C -0.184 174.734 174.900 0.029 0.000 1.229 227 G CA -0.371 44.752 45.100 0.038 0.000 0.843 227 G HN 0.384 nan 8.290 nan 0.000 0.578 228 N N -1.778 116.933 118.700 0.017 0.000 2.469 228 N HA 0.498 5.238 4.740 -0.000 0.000 0.286 228 N C -0.365 175.102 175.510 -0.072 0.000 1.275 228 N CA -1.045 51.996 53.050 -0.015 0.000 0.790 228 N CB 2.053 40.533 38.487 -0.013 0.000 1.446 228 N HN 0.341 nan 8.380 nan 0.000 0.501 229 K N -0.374 119.911 120.400 -0.191 0.000 2.564 229 K HA 0.347 4.667 4.320 -0.000 0.000 0.205 229 K C 0.291 176.580 176.600 -0.519 0.000 1.053 229 K CA -0.256 55.694 56.287 -0.561 0.000 1.072 229 K CB 0.866 32.939 32.500 -0.711 0.000 0.822 229 K HN 0.598 nan 8.250 nan 0.000 0.497 230 A N 1.264 123.963 122.820 -0.202 0.000 2.172 230 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 230 A C 2.084 179.653 177.584 -0.025 0.000 1.154 230 A CA 1.723 53.704 52.037 -0.093 0.000 0.701 230 A CB -0.658 18.330 19.000 -0.022 0.000 0.789 230 A HN 0.372 nan 8.150 nan 0.000 0.465 231 T N -3.861 110.711 114.554 0.029 0.000 3.148 231 T HA 0.105 4.455 4.350 -0.000 0.000 0.253 231 T C 1.094 175.956 174.700 0.269 0.000 1.134 231 T CA 1.066 63.286 62.100 0.200 0.000 1.051 231 T CB -0.430 68.667 68.868 0.381 0.000 0.959 231 T HN 0.773 nan 8.240 nan 0.000 0.525 232 Y N -0.882 119.431 120.300 0.021 0.000 2.844 232 Y HA 0.504 5.054 4.550 -0.000 0.000 0.256 232 Y C 0.775 176.665 175.900 -0.016 0.000 1.134 232 Y CA -1.161 56.935 58.100 -0.007 0.000 1.209 232 Y CB -0.016 38.416 38.460 -0.046 0.000 1.418 232 Y HN 0.070 nan 8.280 nan 0.000 0.459 233 Q N 1.863 121.544 119.800 -0.198 0.000 2.417 233 Q HA 0.336 4.676 4.340 -0.000 0.000 0.241 233 Q C -0.552 175.392 176.000 -0.094 0.000 1.008 233 Q CA -0.183 55.547 55.803 -0.121 0.000 0.901 233 Q CB 1.131 29.779 28.738 -0.150 0.000 1.259 233 Q HN 0.303 nan 8.270 nan 0.000 0.489 234 M N 1.362 120.869 119.600 -0.155 0.000 2.250 234 M HA 0.051 4.531 4.480 -0.000 0.000 0.344 234 M C -0.049 176.277 176.300 0.044 0.000 1.150 234 M CA -0.437 54.757 55.300 -0.177 0.000 1.147 234 M CB 0.585 32.814 32.600 -0.618 0.000 1.498 234 M HN 0.527 nan 8.290 nan 0.000 0.461 235 D N 3.797 124.266 120.400 0.114 0.000 2.434 235 D HA 0.059 4.699 4.640 -0.000 0.000 0.252 235 D C -1.783 174.758 176.300 0.402 0.000 1.185 235 D CA -1.553 52.565 54.000 0.197 0.000 0.886 235 D CB 1.095 41.976 40.800 0.135 0.000 1.148 235 D HN 0.235 nan 8.370 nan 0.000 0.483 236 P HA -0.179 nan 4.420 nan 0.000 0.218 236 P C 0.769 178.209 177.300 0.233 0.000 1.146 236 P CA 1.621 64.928 63.100 0.344 0.000 0.820 236 P CB 0.164 32.006 31.700 0.237 0.000 0.778 237 A N -2.053 120.884 122.820 0.195 0.000 2.119 237 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 237 A C 0.855 178.539 177.584 0.167 0.000 1.153 237 A CA 0.826 52.945 52.037 0.136 0.000 0.692 237 A CB -0.708 18.353 19.000 0.103 0.000 0.799 237 A HN 0.190 nan 8.150 nan 0.000 0.458 238 N N -0.937 117.920 118.700 0.262 0.000 2.421 238 N HA 0.406 5.146 4.740 -0.000 0.000 0.285 238 N C 0.410 176.113 175.510 0.321 0.000 1.027 238 N CA 0.193 53.393 53.050 0.250 0.000 0.918 238 N CB 1.744 40.361 38.487 0.217 0.000 1.152 238 N HN 0.116 nan 8.380 nan 0.000 0.485 239 S N 1.177 117.013 115.700 0.227 0.000 2.891 239 S HA 0.047 4.517 4.470 -0.000 0.000 0.247 239 S C 0.762 175.471 174.600 0.182 0.000 1.063 239 S CA 0.168 58.499 58.200 0.217 0.000 0.857 239 S CB -0.019 63.269 63.200 0.147 0.000 0.800 239 S HN 0.410 nan 8.310 nan 0.000 0.540 240 D N 1.886 122.377 120.400 0.151 0.000 2.149 240 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 240 D C 1.769 178.187 176.300 0.197 0.000 0.990 240 D CA 1.098 55.181 54.000 0.139 0.000 0.839 240 D CB -0.395 40.498 40.800 0.154 0.000 0.948 240 D HN 0.640 nan 8.370 nan 0.000 0.460 241 E N 0.335 120.672 120.200 0.229 0.000 2.160 241 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 241 E C 1.911 178.626 176.600 0.191 0.000 0.991 241 E CA 0.975 57.524 56.400 0.248 0.000 0.810 241 E CB 0.037 29.831 29.700 0.157 0.000 0.742 241 E HN 0.202 nan 8.360 nan 0.000 0.466 242 A N 0.790 123.708 122.820 0.163 0.000 1.969 242 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 242 A C 2.134 179.801 177.584 0.139 0.000 1.169 242 A CA 0.872 52.988 52.037 0.132 0.000 0.635 242 A CB -0.466 18.656 19.000 0.204 0.000 0.810 242 A HN 0.285 nan 8.150 nan 0.000 0.445 243 L N -1.286 120.019 121.223 0.137 0.000 2.093 243 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 243 L C 2.595 179.530 176.870 0.109 0.000 1.085 243 L CA 1.163 56.111 54.840 0.180 0.000 0.755 243 L CB -0.829 41.243 42.059 0.021 0.000 0.904 243 L HN 0.485 nan 8.230 nan 0.000 0.435 244 H N -0.189 118.976 119.070 0.159 0.000 2.357 244 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 244 H C 2.185 177.544 175.328 0.051 0.000 1.082 244 H CA 1.046 57.161 56.048 0.111 0.000 1.342 244 H CB 0.103 29.913 29.762 0.080 0.000 1.389 244 H HN 0.332 nan 8.280 nan 0.000 0.511 245 E N 0.655 120.939 120.200 0.140 0.000 2.058 245 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 245 E C 2.546 179.127 176.600 -0.032 0.000 0.997 245 E CA 0.650 57.078 56.400 0.047 0.000 0.801 245 E CB -0.256 29.456 29.700 0.019 0.000 0.746 245 E HN 0.203 nan 8.360 nan 0.000 0.450 246 V N 1.486 121.347 119.914 -0.087 0.000 2.358 246 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 246 V C 2.456 178.259 176.094 -0.484 0.000 1.047 246 V CA 1.632 63.759 62.300 -0.289 0.000 1.035 246 V CB -0.820 30.777 31.823 -0.377 0.000 0.658 246 V HN 0.244 nan 8.190 nan 0.000 0.452 247 A N 0.122 122.681 122.820 -0.436 0.000 1.908 247 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 247 A C 2.427 179.947 177.584 -0.107 0.000 1.181 247 A CA 2.292 54.172 52.037 -0.261 0.000 0.627 247 A CB -0.789 18.281 19.000 0.116 0.000 0.818 247 A HN 0.578 nan 8.150 nan 0.000 0.445 248 A N -0.092 122.702 122.820 -0.044 0.000 1.877 248 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 248 A C 1.788 179.346 177.584 -0.042 0.000 1.186 248 A CA 1.898 53.927 52.037 -0.014 0.000 0.620 248 A CB -0.594 18.415 19.000 0.015 0.000 0.822 248 A HN 0.455 nan 8.150 nan 0.000 0.443 249 D N 0.030 120.387 120.400 -0.072 0.000 2.144 249 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 249 D C 1.957 178.211 176.300 -0.075 0.000 0.978 249 D CA 0.882 54.844 54.000 -0.064 0.000 0.833 249 D CB -0.338 40.423 40.800 -0.065 0.000 0.961 249 D HN 0.449 nan 8.370 nan 0.000 0.470 250 L N 0.681 121.828 121.223 -0.126 0.000 2.017 250 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 250 L C 2.537 179.381 176.870 -0.044 0.000 1.073 250 L CA 1.294 56.074 54.840 -0.099 0.000 0.745 250 L CB -0.477 41.490 42.059 -0.154 0.000 0.894 250 L HN -0.014 nan 8.230 nan 0.000 0.432 251 A N -0.171 122.629 122.820 -0.035 0.000 1.940 251 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 251 A C 2.072 179.653 177.584 -0.005 0.000 1.176 251 A CA 1.675 53.709 52.037 -0.006 0.000 0.631 251 A CB -0.471 18.535 19.000 0.009 0.000 0.814 251 A HN 0.487 nan 8.150 nan 0.000 0.446 252 E N -1.753 118.440 120.200 -0.012 0.000 2.478 252 E HA 0.198 4.548 4.350 -0.000 0.000 0.198 252 E C 1.078 177.672 176.600 -0.009 0.000 1.046 252 E CA 0.351 56.746 56.400 -0.009 0.000 0.870 252 E CB -0.113 29.581 29.700 -0.010 0.000 0.818 252 E HN 0.779 nan 8.360 nan 0.000 0.527 253 G N 0.580 109.372 108.800 -0.012 0.000 2.159 253 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.170 253 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.170 253 G C 0.297 175.189 174.900 -0.014 0.000 1.007 253 G CA -0.247 44.848 45.100 -0.009 0.000 0.672 253 G HN 0.418 nan 8.290 nan 0.000 0.507 254 A N 0.346 123.153 122.820 -0.022 0.000 2.531 254 A HA 0.488 4.808 4.320 -0.000 0.000 0.236 254 A C 1.178 178.749 177.584 -0.022 0.000 1.062 254 A CA 0.997 53.018 52.037 -0.027 0.000 0.760 254 A CB 0.276 19.254 19.000 -0.036 0.000 0.995 254 A HN 0.261 nan 8.150 nan 0.000 0.501 255 D N 1.092 121.476 120.400 -0.027 0.000 2.305 255 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 255 D C 0.106 176.404 176.300 -0.003 0.000 0.974 255 D CA 1.185 55.175 54.000 -0.016 0.000 0.871 255 D CB 0.123 40.907 40.800 -0.026 0.000 0.947 255 D HN 0.653 nan 8.370 nan 0.000 0.516 256 M N 0.698 120.280 119.600 -0.031 0.000 2.421 256 M HA 0.292 4.772 4.480 -0.000 0.000 0.287 256 M C -0.942 175.353 176.300 -0.008 0.000 1.183 256 M CA -0.981 54.324 55.300 0.008 0.000 0.916 256 M CB 3.427 35.896 32.600 -0.218 0.000 1.701 256 M HN -0.320 nan 8.290 nan 0.000 0.470 257 V N 0.435 120.396 119.914 0.078 0.000 2.715 257 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 257 V C -0.904 175.240 176.094 0.083 0.000 1.054 257 V CA -0.652 61.666 62.300 0.030 0.000 0.928 257 V CB 2.073 33.886 31.823 -0.017 0.000 1.007 257 V HN 1.066 nan 8.190 nan 0.000 0.437 258 M N 3.989 123.595 119.600 0.010 0.000 2.530 258 M HA 0.791 5.271 4.480 -0.000 0.000 0.307 258 M C -1.701 174.617 176.300 0.030 0.000 1.161 258 M CA -0.537 54.759 55.300 -0.006 0.000 0.903 258 M CB 2.312 34.779 32.600 -0.221 0.000 1.711 258 M HN 0.647 nan 8.290 nan 0.000 0.451 259 V N 3.740 123.695 119.914 0.069 0.000 2.483 259 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 259 V C -0.654 175.524 176.094 0.141 0.000 1.035 259 V CA -0.631 61.747 62.300 0.129 0.000 0.896 259 V CB 1.683 33.611 31.823 0.174 0.000 0.986 259 V HN 0.818 nan 8.190 nan 0.000 0.447 260 K N 5.479 125.984 120.400 0.175 0.000 2.525 260 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 260 K C -2.928 173.764 176.600 0.153 0.000 0.934 260 K CA -1.676 54.733 56.287 0.202 0.000 0.802 260 K CB 3.076 35.729 32.500 0.255 0.000 1.295 260 K HN 0.337 nan 8.250 nan 0.000 0.433 261 P HA 0.109 nan 4.420 nan 0.000 0.291 261 P C -0.105 177.366 177.300 0.286 0.000 1.287 261 P CA -0.125 63.107 63.100 0.221 0.000 0.767 261 P CB 0.559 32.374 31.700 0.193 0.000 1.290 262 G N -1.305 107.674 108.800 0.297 0.000 2.598 262 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.225 262 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.225 262 G C 1.355 176.556 174.900 0.501 0.000 1.631 262 G CA 0.413 45.734 45.100 0.369 0.000 0.821 262 G HN 0.431 nan 8.290 nan 0.000 0.610 263 M N 1.373 121.247 119.600 0.456 0.000 2.082 263 M HA -0.046 4.434 4.480 -0.000 0.000 0.258 263 M C -0.596 175.689 176.300 -0.025 0.000 1.069 263 M CA 1.936 57.316 55.300 0.133 0.000 1.102 263 M CB -0.596 32.028 32.600 0.040 0.000 1.336 263 M HN 0.141 nan 8.290 nan 0.000 0.404 264 P HA -0.100 nan 4.420 nan 0.000 0.231 264 P C -0.375 176.477 177.300 -0.746 0.000 1.158 264 P CA 1.315 64.161 63.100 -0.425 0.000 0.763 264 P CB -0.220 31.144 31.700 -0.560 0.000 0.805 265 Y N -2.290 117.979 120.300 -0.051 0.000 2.721 265 Y HA 0.279 4.829 4.550 -0.000 0.000 0.251 265 Y C 1.608 177.533 175.900 0.042 0.000 1.136 265 Y CA -0.302 57.767 58.100 -0.051 0.000 1.142 265 Y CB -0.358 38.057 38.460 -0.075 0.000 1.212 265 Y HN -0.210 nan 8.280 nan 0.000 0.565 266 L N 0.509 121.788 121.223 0.093 0.000 2.191 266 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 266 L C 2.118 179.038 176.870 0.083 0.000 1.103 266 L CA 1.589 56.496 54.840 0.112 0.000 0.769 266 L CB -0.241 41.838 42.059 0.034 0.000 0.908 266 L HN 0.410 nan 8.230 nan 0.000 0.438 267 D N 0.547 120.973 120.400 0.044 0.000 2.144 267 D HA -0.225 4.415 4.640 -0.000 0.000 0.199 267 D C 2.018 178.374 176.300 0.095 0.000 0.984 267 D CA 1.269 55.297 54.000 0.047 0.000 0.834 267 D CB -0.251 40.561 40.800 0.019 0.000 0.955 267 D HN 0.238 nan 8.370 nan 0.000 0.465 268 I N 1.133 121.791 120.570 0.148 0.000 2.252 268 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 268 I C 2.815 179.038 176.117 0.177 0.000 1.102 268 I CA 0.398 61.818 61.300 0.201 0.000 1.385 268 I CB -1.176 37.011 38.000 0.312 0.000 1.064 268 I HN -0.030 nan 8.210 nan 0.000 0.414 269 V N 1.360 121.378 119.914 0.172 0.000 2.282 269 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 269 V C 2.807 178.966 176.094 0.107 0.000 1.057 269 V CA 2.251 64.637 62.300 0.143 0.000 1.032 269 V CB -0.890 31.028 31.823 0.158 0.000 0.645 269 V HN 0.334 nan 8.190 nan 0.000 0.447 270 R N 0.456 121.010 120.500 0.090 0.000 2.073 270 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 270 R C 2.406 178.740 176.300 0.056 0.000 1.134 270 R CA 1.711 57.847 56.100 0.059 0.000 0.952 270 R CB -0.464 29.861 30.300 0.042 0.000 0.850 270 R HN 0.465 nan 8.270 nan 0.000 0.433 271 R N -0.549 119.991 120.500 0.067 0.000 2.081 271 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 271 R C 2.263 178.608 176.300 0.074 0.000 1.131 271 R CA 1.599 57.731 56.100 0.054 0.000 0.960 271 R CB -0.533 29.806 30.300 0.066 0.000 0.856 271 R HN 0.099 nan 8.270 nan 0.000 0.436 272 V N 1.582 121.582 119.914 0.143 0.000 2.307 272 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 272 V C 2.327 178.553 176.094 0.221 0.000 1.045 272 V CA 1.852 64.300 62.300 0.247 0.000 1.024 272 V CB -0.397 31.561 31.823 0.225 0.000 0.651 272 V HN 0.198 nan 8.190 nan 0.000 0.449 273 K N 0.710 121.184 120.400 0.124 0.000 2.026 273 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 273 K C 1.724 178.354 176.600 0.050 0.000 1.048 273 K CA 1.934 58.272 56.287 0.085 0.000 0.929 273 K CB -0.709 31.817 32.500 0.044 0.000 0.713 273 K HN 0.418 nan 8.250 nan 0.000 0.439 274 D N 0.575 120.985 120.400 0.017 0.000 2.117 274 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 274 D C 1.778 178.024 176.300 -0.090 0.000 0.987 274 D CA 1.098 55.083 54.000 -0.026 0.000 0.829 274 D CB 0.010 40.792 40.800 -0.029 0.000 0.961 274 D HN 0.367 nan 8.370 nan 0.000 0.460 275 E N -0.568 119.527 120.200 -0.175 0.000 2.051 275 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 275 E C 1.840 178.151 176.600 -0.483 0.000 0.979 275 E CA 0.649 56.785 56.400 -0.440 0.000 0.803 275 E CB -0.159 29.094 29.700 -0.745 0.000 0.761 275 E HN 0.363 nan 8.360 nan 0.000 0.451 276 F N 0.108 120.061 119.950 0.004 0.000 2.717 276 F HA 0.247 4.774 4.527 -0.000 0.000 0.295 276 F C 0.534 176.340 175.800 0.009 0.000 1.117 276 F CA -0.208 57.796 58.000 0.008 0.000 1.361 276 F CB 0.103 39.111 39.000 0.013 0.000 1.112 276 F HN -0.240 nan 8.300 nan 0.000 0.594 277 R N 0.055 120.633 120.500 0.129 0.000 3.405 277 R HA -0.154 4.186 4.340 -0.000 0.000 0.258 277 R C -0.243 176.115 176.300 0.097 0.000 1.030 277 R CA 0.404 56.553 56.100 0.082 0.000 0.691 277 R CB -2.128 28.201 30.300 0.047 0.000 1.093 277 R HN 0.258 nan 8.270 nan 0.000 0.448 278 A N 0.127 123.021 122.820 0.124 0.000 2.346 278 A HA 0.774 5.094 4.320 -0.000 0.000 0.313 278 A C -2.514 175.118 177.584 0.079 0.000 1.140 278 A CA -2.047 50.049 52.037 0.098 0.000 0.826 278 A CB 1.012 20.074 19.000 0.104 0.000 1.332 278 A HN -0.062 nan 8.150 nan 0.000 0.457 279 P HA 0.231 nan 4.420 nan 0.000 0.265 279 P C -0.683 176.720 177.300 0.173 0.000 1.222 279 P CA 0.686 63.861 63.100 0.124 0.000 0.767 279 P CB 0.517 32.361 31.700 0.240 0.000 0.801 280 T N 4.516 119.035 114.554 -0.058 0.000 2.812 280 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 280 T C -0.515 174.004 174.700 -0.301 0.000 0.990 280 T CA -0.107 61.979 62.100 -0.023 0.000 0.960 280 T CB 0.324 69.180 68.868 -0.021 0.000 0.948 280 T HN 0.025 nan 8.240 nan 0.000 0.438 281 F N 1.455 121.361 119.950 -0.074 0.000 2.598 281 F HA 0.821 5.348 4.527 -0.000 0.000 0.327 281 F C 0.004 175.720 175.800 -0.139 0.000 1.057 281 F CA -1.077 56.846 58.000 -0.128 0.000 0.957 281 F CB 1.756 40.649 39.000 -0.178 0.000 1.278 281 F HN 0.278 nan 8.300 nan 0.000 0.484 282 V N 1.779 121.656 119.914 -0.061 0.000 2.888 282 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 282 V C -2.170 173.788 176.094 -0.225 0.000 1.114 282 V CA -0.656 61.554 62.300 -0.150 0.000 0.940 282 V CB 2.122 33.794 31.823 -0.251 0.000 1.021 282 V HN 0.588 nan 8.190 nan 0.000 0.426 283 Y N 4.649 124.819 120.300 -0.218 0.000 2.334 283 Y HA 0.476 5.027 4.550 0.000 0.000 0.336 283 Y C 0.209 176.034 175.900 -0.125 0.000 0.960 283 Y CA -0.497 57.501 58.100 -0.169 0.000 1.164 283 Y CB 1.685 40.113 38.460 -0.053 0.000 1.155 283 Y HN 0.728 nan 8.280 nan 0.000 0.478 284 Q N 6.854 126.743 119.800 0.149 0.000 2.423 284 Q HA 0.409 4.749 4.340 -0.000 0.000 0.235 284 Q C -0.483 175.821 176.000 0.506 0.000 1.100 284 Q CA -0.528 55.450 55.803 0.292 0.000 0.908 284 Q CB 0.218 29.130 28.738 0.289 0.000 1.312 284 Q HN 0.675 nan 8.270 nan 0.000 0.497 285 V N 1.228 121.412 119.914 0.450 0.000 3.264 285 V HA 0.147 4.267 4.120 -0.000 0.000 0.304 285 V C 1.451 177.842 176.094 0.496 0.000 1.086 285 V CA 0.471 63.021 62.300 0.417 0.000 1.090 285 V CB 1.097 33.062 31.823 0.237 0.000 1.112 285 V HN 0.890 nan 8.190 nan 0.000 0.472 286 S N 1.594 117.552 115.700 0.430 0.000 2.372 286 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 286 S C 1.910 176.669 174.600 0.265 0.000 1.044 286 S CA 1.708 60.030 58.200 0.203 0.000 1.050 286 S CB -1.617 61.672 63.200 0.148 0.000 0.901 286 S HN 1.620 nan 8.310 nan 0.000 0.447 287 G N 1.329 110.310 108.800 0.303 0.000 2.432 287 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 287 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 287 G C 1.367 176.490 174.900 0.373 0.000 1.135 287 G CA 0.749 46.041 45.100 0.319 0.000 0.767 287 G HN 0.680 nan 8.290 nan 0.000 0.550 288 E N -0.715 119.720 120.200 0.391 0.000 2.072 288 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 288 E C 2.050 178.962 176.600 0.519 0.000 0.985 288 E CA 0.931 57.585 56.400 0.422 0.000 0.801 288 E CB -0.268 29.661 29.700 0.381 0.000 0.750 288 E HN 0.575 nan 8.360 nan 0.000 0.452 289 Y N 1.388 121.864 120.300 0.294 0.000 2.145 289 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 289 Y C 2.259 178.250 175.900 0.152 0.000 1.145 289 Y CA 1.560 59.726 58.100 0.111 0.000 1.148 289 Y CB -0.370 38.035 38.460 -0.092 0.000 0.981 289 Y HN -0.007 nan 8.280 nan 0.000 0.507 290 A N 1.443 124.383 122.820 0.200 0.000 1.902 290 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 290 A C 2.379 180.000 177.584 0.062 0.000 1.181 290 A CA 2.293 54.386 52.037 0.092 0.000 0.623 290 A CB -1.081 18.001 19.000 0.136 0.000 0.818 290 A HN 0.737 nan 8.150 nan 0.000 0.443 291 M N -2.026 117.653 119.600 0.132 0.000 2.229 291 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 291 M C 1.884 178.192 176.300 0.014 0.000 1.063 291 M CA 2.180 57.525 55.300 0.074 0.000 1.114 291 M CB -0.869 31.784 32.600 0.088 0.000 1.387 291 M HN 0.393 nan 8.290 nan 0.000 0.420 292 H N 0.457 119.586 119.070 0.099 0.000 2.299 292 H HA -0.020 4.536 4.556 0.000 0.000 0.302 292 H C 2.050 177.404 175.328 0.042 0.000 1.078 292 H CA 2.367 58.480 56.048 0.109 0.000 1.323 292 H CB -0.217 29.685 29.762 0.233 0.000 1.381 292 H HN 0.363 nan 8.280 nan 0.000 0.498 293 M N 0.400 120.043 119.600 0.071 0.000 2.296 293 M HA 0.020 4.500 4.480 -0.000 0.000 0.265 293 M C 2.237 178.503 176.300 -0.056 0.000 1.064 293 M CA 1.425 56.703 55.300 -0.038 0.000 1.109 293 M CB -0.487 31.933 32.600 -0.300 0.000 1.396 293 M HN 0.283 nan 8.290 nan 0.000 0.430 294 G N -0.737 108.024 108.800 -0.065 0.000 2.421 294 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 294 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 294 G C 1.533 176.308 174.900 -0.209 0.000 1.171 294 G CA 0.895 45.923 45.100 -0.120 0.000 0.775 294 G HN 0.630 nan 8.290 nan 0.000 0.543 295 A N 0.546 123.303 122.820 -0.104 0.000 1.930 295 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 295 A C 2.392 179.919 177.584 -0.095 0.000 1.175 295 A CA 1.075 53.064 52.037 -0.081 0.000 0.627 295 A CB -0.303 18.764 19.000 0.113 0.000 0.815 295 A HN 0.363 nan 8.150 nan 0.000 0.443 296 I N -0.520 120.028 120.570 -0.037 0.000 2.226 296 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 296 I C 2.750 178.820 176.117 -0.079 0.000 1.100 296 I CA 1.457 62.744 61.300 -0.023 0.000 1.374 296 I CB -0.354 37.654 38.000 0.014 0.000 1.057 296 I HN 0.424 nan 8.210 nan 0.000 0.413 297 Q N 0.333 120.063 119.800 -0.116 0.000 2.167 297 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 297 Q C 1.682 177.551 176.000 -0.220 0.000 0.970 297 Q CA 1.099 56.822 55.803 -0.132 0.000 0.855 297 Q CB -0.109 28.561 28.738 -0.113 0.000 0.911 297 Q HN 0.485 nan 8.270 nan 0.000 0.438 298 N N -0.463 117.988 118.700 -0.415 0.000 2.512 298 N HA -0.029 4.711 4.740 -0.000 0.000 0.183 298 N C 0.876 176.130 175.510 -0.426 0.000 1.073 298 N CA 1.090 53.738 53.050 -0.671 0.000 0.911 298 N CB 0.328 37.778 38.487 -1.728 0.000 0.964 298 N HN 0.398 nan 8.380 nan 0.000 0.447 299 G N -0.652 108.028 108.800 -0.199 0.000 2.143 299 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 299 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 299 G C 0.540 175.559 174.900 0.198 0.000 0.991 299 G CA 0.304 45.407 45.100 0.006 0.000 0.689 299 G HN 0.276 nan 8.290 nan 0.000 0.522 300 W N -0.326 120.971 121.300 -0.004 0.000 2.576 300 W HA 0.511 5.171 4.660 -0.000 0.000 0.270 300 W C 1.324 177.835 176.519 -0.012 0.000 1.255 300 W CA 0.232 57.571 57.345 -0.009 0.000 1.314 300 W CB -0.190 29.262 29.460 -0.014 0.000 1.101 300 W HN 0.227 nan 8.180 nan 0.000 0.595 301 L N -0.285 121.058 121.223 0.200 0.000 2.408 301 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 301 L C 0.339 177.250 176.870 0.067 0.000 0.986 301 L CA -1.170 53.736 54.840 0.110 0.000 0.820 301 L CB 1.435 43.551 42.059 0.094 0.000 1.303 301 L HN -0.338 nan 8.230 nan 0.000 0.411 302 A N 1.243 124.091 122.820 0.046 0.000 2.425 302 A HA 0.093 4.413 4.320 -0.000 0.000 0.242 302 A C 1.105 178.693 177.584 0.007 0.000 1.077 302 A CA -0.014 52.037 52.037 0.024 0.000 0.781 302 A CB 0.341 19.350 19.000 0.016 0.000 1.020 302 A HN 0.963 nan 8.150 nan 0.000 0.494 303 E N 0.900 121.097 120.200 -0.005 0.000 2.209 303 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 303 E C 1.921 178.484 176.600 -0.061 0.000 0.993 303 E CA 1.515 57.896 56.400 -0.031 0.000 0.819 303 E CB -0.097 29.590 29.700 -0.020 0.000 0.745 303 E HN 0.890 nan 8.360 nan 0.000 0.477 304 S N -0.240 115.436 115.700 -0.040 0.000 2.465 304 S HA -0.142 4.328 4.470 -0.000 0.000 0.241 304 S C 1.981 176.542 174.600 -0.065 0.000 1.000 304 S CA 0.977 59.148 58.200 -0.049 0.000 0.964 304 S CB -0.259 62.924 63.200 -0.028 0.000 0.763 304 S HN 0.209 nan 8.310 nan 0.000 0.512 305 V N 1.479 121.363 119.914 -0.050 0.000 2.720 305 V HA -0.092 4.028 4.120 -0.000 0.000 0.256 305 V C 2.040 178.050 176.094 -0.140 0.000 1.082 305 V CA 1.563 63.843 62.300 -0.033 0.000 1.101 305 V CB -0.564 31.301 31.823 0.070 0.000 0.693 305 V HN 0.615 nan 8.190 nan 0.000 0.479 306 I N -0.954 119.456 120.570 -0.266 0.000 2.163 306 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 306 I C 2.344 178.282 176.117 -0.298 0.000 1.081 306 I CA 1.519 62.514 61.300 -0.508 0.000 1.353 306 I CB -0.475 37.114 38.000 -0.685 0.000 1.054 306 I HN 0.340 nan 8.210 nan 0.000 0.407 307 L N 1.134 122.246 121.223 -0.185 0.000 2.012 307 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 307 L C 2.456 179.266 176.870 -0.100 0.000 1.073 307 L CA 1.991 56.766 54.840 -0.109 0.000 0.748 307 L CB -0.788 41.227 42.059 -0.073 0.000 0.891 307 L HN 0.275 nan 8.230 nan 0.000 0.431 308 E N -0.931 119.207 120.200 -0.103 0.000 2.085 308 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 308 E C 2.222 178.738 176.600 -0.139 0.000 0.994 308 E CA 1.638 57.981 56.400 -0.095 0.000 0.801 308 E CB -0.155 29.505 29.700 -0.067 0.000 0.743 308 E HN 0.731 nan 8.360 nan 0.000 0.453 309 S N 0.273 115.869 115.700 -0.173 0.000 2.382 309 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 309 S C 2.062 176.473 174.600 -0.314 0.000 1.027 309 S CA 1.066 59.108 58.200 -0.262 0.000 0.991 309 S CB -0.492 62.515 63.200 -0.322 0.000 0.823 309 S HN 0.320 nan 8.310 nan 0.000 0.469 310 L N 0.888 122.045 121.223 -0.110 0.000 2.131 310 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 310 L C 2.930 179.814 176.870 0.024 0.000 1.087 310 L CA 1.331 56.218 54.840 0.079 0.000 0.767 310 L CB -1.162 40.960 42.059 0.106 0.000 0.917 310 L HN 0.335 nan 8.230 nan 0.000 0.441 311 T N 0.219 114.741 114.554 -0.055 0.000 2.788 311 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 311 T C 2.074 176.725 174.700 -0.083 0.000 1.044 311 T CA 1.231 63.302 62.100 -0.048 0.000 1.139 311 T CB -0.181 68.653 68.868 -0.057 0.000 0.867 311 T HN 0.434 nan 8.240 nan 0.000 0.454 312 A N 1.259 123.963 122.820 -0.193 0.000 1.917 312 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 312 A C 1.910 179.379 177.584 -0.192 0.000 1.182 312 A CA 1.573 53.461 52.037 -0.249 0.000 0.633 312 A CB -1.035 17.737 19.000 -0.379 0.000 0.819 312 A HN 0.470 nan 8.150 nan 0.000 0.448 313 F N 0.402 120.343 119.950 -0.015 0.000 2.134 313 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 313 F C 2.362 178.140 175.800 -0.036 0.000 1.097 313 F CA 1.525 59.514 58.000 -0.018 0.000 1.264 313 F CB -0.381 38.609 39.000 -0.017 0.000 1.001 313 F HN 0.068 nan 8.300 nan 0.000 0.479 314 K N 0.293 120.770 120.400 0.128 0.000 2.026 314 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 314 K C 2.219 178.829 176.600 0.018 0.000 1.048 314 K CA 1.151 57.464 56.287 0.043 0.000 0.929 314 K CB -0.731 31.780 32.500 0.019 0.000 0.713 314 K HN 0.239 nan 8.250 nan 0.000 0.439 315 R N 0.794 121.296 120.500 0.004 0.000 2.081 315 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 315 R C 1.995 178.297 176.300 0.003 0.000 1.131 315 R CA 1.444 57.538 56.100 -0.009 0.000 0.960 315 R CB -0.174 30.108 30.300 -0.029 0.000 0.856 315 R HN 0.155 nan 8.270 nan 0.000 0.436 316 A N -0.649 122.183 122.820 0.020 0.000 2.119 316 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 316 A C 1.459 179.069 177.584 0.043 0.000 1.153 316 A CA 1.268 53.328 52.037 0.039 0.000 0.692 316 A CB -0.128 18.917 19.000 0.075 0.000 0.799 316 A HN 0.638 nan 8.150 nan 0.000 0.458 317 G N -2.896 105.923 108.800 0.032 0.000 2.205 317 G HA2 0.231 4.191 3.960 -0.000 0.000 0.180 317 G HA3 0.231 4.191 3.960 -0.000 0.000 0.180 317 G C 0.299 175.186 174.900 -0.021 0.000 1.004 317 G CA 0.042 45.147 45.100 0.008 0.000 0.670 317 G HN 1.402 nan 8.290 nan 0.000 0.496 318 A N 0.338 123.148 122.820 -0.016 0.000 2.425 318 A HA 0.578 4.898 4.320 -0.000 0.000 0.249 318 A C 1.115 178.576 177.584 -0.205 0.000 1.084 318 A CA 0.708 52.675 52.037 -0.116 0.000 0.781 318 A CB 0.380 19.328 19.000 -0.086 0.000 1.019 318 A HN 0.163 nan 8.150 nan 0.000 0.490 319 D N 1.322 121.477 120.400 -0.407 0.000 2.183 319 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 319 D C 0.906 176.886 176.300 -0.533 0.000 0.962 319 D CA 1.667 55.389 54.000 -0.464 0.000 0.849 319 D CB 0.291 40.760 40.800 -0.551 0.000 0.978 319 D HN 0.672 nan 8.370 nan 0.000 0.488 320 G N 0.058 108.363 108.800 -0.824 0.000 2.659 320 G HA2 0.609 4.569 3.960 -0.000 0.000 0.296 320 G HA3 0.609 4.569 3.960 -0.000 0.000 0.296 320 G C -1.355 173.420 174.900 -0.208 0.000 1.369 320 G CA -0.574 44.281 45.100 -0.409 0.000 0.937 320 G HN -0.020 nan 8.290 nan 0.000 0.485 321 I N 0.809 121.309 120.570 -0.118 0.000 2.478 321 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 321 I C -0.887 175.080 176.117 -0.251 0.000 1.042 321 I CA -0.664 60.500 61.300 -0.226 0.000 1.067 321 I CB 2.192 40.072 38.000 -0.199 0.000 1.233 321 I HN 0.120 nan 8.210 nan 0.000 0.431 322 L N 5.698 126.682 121.223 -0.399 0.000 2.315 322 L HA 0.487 4.827 4.340 -0.000 0.000 0.283 322 L C 0.363 176.878 176.870 -0.592 0.000 1.089 322 L CA 0.481 54.938 54.840 -0.638 0.000 0.833 322 L CB 0.838 42.207 42.059 -1.150 0.000 1.170 322 L HN 0.592 nan 8.230 nan 0.000 0.442 323 T N 1.487 115.760 114.554 -0.468 0.000 3.032 323 T HA 0.359 4.709 4.350 -0.000 0.000 0.312 323 T C 0.525 175.010 174.700 -0.359 0.000 1.078 323 T CA -0.369 61.564 62.100 -0.279 0.000 1.028 323 T CB 0.516 69.391 68.868 0.010 0.000 1.091 323 T HN 0.373 nan 8.240 nan 0.000 0.457 324 Y N 2.816 123.027 120.300 -0.147 0.000 2.571 324 Y HA 0.199 4.749 4.550 0.000 0.000 0.294 324 Y C 1.299 177.065 175.900 -0.224 0.000 1.141 324 Y CA 0.278 58.169 58.100 -0.348 0.000 1.308 324 Y CB -0.226 37.760 38.460 -0.790 0.000 1.002 324 Y HN 0.633 nan 8.280 nan 0.000 0.551 325 F N -0.771 119.307 119.950 0.212 0.000 2.804 325 F HA 0.175 4.702 4.527 -0.000 0.000 0.303 325 F C 2.083 177.918 175.800 0.058 0.000 1.154 325 F CA -0.112 58.009 58.000 0.201 0.000 1.401 325 F CB -0.768 38.349 39.000 0.196 0.000 1.106 325 F HN 0.033 nan 8.300 nan 0.000 0.568 326 A N 0.096 122.968 122.820 0.086 0.000 1.940 326 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 326 A C 2.429 180.023 177.584 0.017 0.000 1.176 326 A CA 1.792 53.826 52.037 -0.005 0.000 0.631 326 A CB -0.501 18.406 19.000 -0.156 0.000 0.814 326 A HN 0.347 nan 8.150 nan 0.000 0.446 327 K N -0.693 119.721 120.400 0.024 0.000 2.062 327 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 327 K C 2.267 178.951 176.600 0.139 0.000 1.051 327 K CA 1.389 57.735 56.287 0.099 0.000 0.941 327 K CB -0.204 32.403 32.500 0.179 0.000 0.719 327 K HN 0.616 nan 8.250 nan 0.000 0.440 328 Q N -0.197 119.713 119.800 0.183 0.000 2.096 328 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 328 Q C 2.037 178.104 176.000 0.112 0.000 0.982 328 Q CA 1.824 57.737 55.803 0.182 0.000 0.850 328 Q CB -0.138 28.778 28.738 0.296 0.000 0.901 328 Q HN 0.403 nan 8.270 nan 0.000 0.422 329 A N 0.651 123.535 122.820 0.108 0.000 1.897 329 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 329 A C 2.252 179.864 177.584 0.046 0.000 1.181 329 A CA 1.317 53.388 52.037 0.056 0.000 0.620 329 A CB -0.689 18.347 19.000 0.061 0.000 0.821 329 A HN 0.389 nan 8.150 nan 0.000 0.443 330 A N -0.082 122.770 122.820 0.054 0.000 1.902 330 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 330 A C 1.909 179.523 177.584 0.051 0.000 1.181 330 A CA 1.643 53.707 52.037 0.046 0.000 0.623 330 A CB -0.518 18.512 19.000 0.050 0.000 0.818 330 A HN 0.624 nan 8.150 nan 0.000 0.443 331 E N -0.368 119.871 120.200 0.065 0.000 2.077 331 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 331 E C 2.327 178.953 176.600 0.043 0.000 0.989 331 E CA 1.499 57.935 56.400 0.060 0.000 0.800 331 E CB -0.196 29.549 29.700 0.074 0.000 0.746 331 E HN 0.752 nan 8.360 nan 0.000 0.452 332 Q N 0.372 120.194 119.800 0.037 0.000 2.046 332 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 332 Q C 2.405 178.416 176.000 0.018 0.000 0.975 332 Q CA 1.004 56.820 55.803 0.022 0.000 0.836 332 Q CB -0.113 28.631 28.738 0.010 0.000 0.896 332 Q HN 0.297 nan 8.270 nan 0.000 0.428 333 L N 0.303 121.537 121.223 0.019 0.000 2.083 333 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 333 L C 2.651 179.531 176.870 0.018 0.000 1.083 333 L CA 1.153 56.002 54.840 0.016 0.000 0.752 333 L CB -0.426 41.642 42.059 0.015 0.000 0.899 333 L HN 0.192 nan 8.230 nan 0.000 0.433 334 R N -0.150 120.364 120.500 0.023 0.000 2.120 334 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 334 R C 2.162 178.475 176.300 0.021 0.000 1.123 334 R CA 0.830 56.945 56.100 0.024 0.000 0.975 334 R CB 0.143 30.461 30.300 0.030 0.000 0.866 334 R HN 0.268 nan 8.270 nan 0.000 0.446 335 R N -0.344 120.168 120.500 0.020 0.000 0.820 335 R HA 0.233 4.573 4.340 -0.000 0.000 0.062 335 R C 0.952 177.261 176.300 0.014 0.000 0.487 335 R CA 1.101 57.212 56.100 0.017 0.000 2.109 335 R CB -0.973 29.337 30.300 0.017 0.000 0.493 335 R HN 0.338 nan 8.270 nan 0.000 0.791 336 G N 0.000 108.807 108.800 0.012 0.000 5.446 336 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925