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 1dv7_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSRRVDVMDV MNRLILAMDL MNRDDALRVT GEVREYIDTV KIGYPLVLSE DATA SEQUENCE GMDIIAEFRK RFGCRIIADF KVADIPETNE KICRATFKAG ADAIIVHGFP DATA SEQUENCE GADSVRACLN VAEEMGREVF LLTEMSHPGA EMFIQGAADE IARMGVDLGV DATA SEQUENCE KNYVGPSTRP ERLSRLREII GQDSFLISPG XXXXXXXXXE TLRFADAIIV DATA SEQUENCE GRSIYLADNP AAAAAGIIES I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.005 0.000 0.893 2 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 2 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 3 S N 1.272 116.979 115.700 0.012 0.000 2.603 3 S HA 0.467 4.954 4.470 0.028 0.000 0.268 3 S C 0.569 175.198 174.600 0.049 0.000 1.317 3 S CA -0.487 57.728 58.200 0.025 0.000 1.012 3 S CB 0.816 64.027 63.200 0.018 0.000 0.926 3 S HN 0.589 nan 8.310 nan 0.000 0.539 4 R N 1.255 121.787 120.500 0.053 0.000 2.490 4 R HA 0.498 4.854 4.340 0.028 0.000 0.280 4 R C -0.250 176.085 176.300 0.058 0.000 1.077 4 R CA -0.193 55.951 56.100 0.073 0.000 1.065 4 R CB -0.330 30.006 30.300 0.059 0.000 1.003 4 R HN 0.587 nan 8.270 nan 0.000 0.470 5 R N 1.519 122.063 120.500 0.072 0.000 2.407 5 R HA 0.357 4.713 4.340 0.028 0.000 0.303 5 R C 1.300 177.611 176.300 0.018 0.000 0.981 5 R CA -0.593 55.536 56.100 0.048 0.000 0.905 5 R CB 1.791 32.133 30.300 0.070 0.000 1.099 5 R HN 0.450 nan 8.270 nan 0.000 0.459 6 V N 2.017 121.934 119.914 0.005 0.000 2.407 6 V HA -0.225 3.912 4.120 0.028 0.000 0.248 6 V C 1.455 177.531 176.094 -0.030 0.000 1.055 6 V CA 2.278 64.570 62.300 -0.012 0.000 1.049 6 V CB -0.439 31.379 31.823 -0.009 0.000 0.662 6 V HN 0.858 nan 8.190 nan 0.000 0.455 7 D N 0.741 121.126 120.400 -0.025 0.000 2.349 7 D HA 0.001 4.658 4.640 0.028 0.000 0.224 7 D C 0.523 176.780 176.300 -0.072 0.000 1.029 7 D CA 0.665 54.641 54.000 -0.040 0.000 0.879 7 D CB -0.034 40.752 40.800 -0.023 0.000 0.906 7 D HN 0.474 nan 8.370 nan 0.000 0.528 8 V N -2.400 117.457 119.914 -0.096 0.000 3.074 8 V HA 0.523 4.660 4.120 0.028 0.000 0.314 8 V C 0.488 176.388 176.094 -0.323 0.000 1.117 8 V CA -1.568 60.608 62.300 -0.206 0.000 1.014 8 V CB 1.673 33.400 31.823 -0.160 0.000 1.057 8 V HN 0.111 nan 8.190 nan 0.000 0.438 9 M N 0.491 119.777 119.600 -0.524 0.000 2.250 9 M HA 0.362 4.858 4.480 0.028 0.000 0.337 9 M C -0.769 175.282 176.300 -0.415 0.000 1.161 9 M CA 0.713 55.741 55.300 -0.452 0.000 1.088 9 M CB -0.427 31.921 32.600 -0.421 0.000 1.639 9 M HN 0.644 nan 8.290 nan 0.000 0.447 10 D N 3.695 123.992 120.400 -0.172 0.000 2.359 10 D HA 0.421 5.077 4.640 0.028 0.000 0.230 10 D C -0.917 175.385 176.300 0.003 0.000 1.118 10 D CA -0.173 53.794 54.000 -0.055 0.000 0.844 10 D CB 1.400 42.186 40.800 -0.023 0.000 1.059 10 D HN 0.466 nan 8.370 nan 0.000 0.493 11 V N 4.260 124.227 119.914 0.089 0.000 2.370 11 V HA 0.209 4.345 4.120 0.028 0.000 0.279 11 V C 0.556 176.716 176.094 0.109 0.000 1.029 11 V CA -0.743 61.636 62.300 0.131 0.000 0.870 11 V CB 1.359 33.332 31.823 0.249 0.000 0.984 11 V HN 0.544 nan 8.190 nan 0.000 0.451 12 M N 5.566 125.216 119.600 0.083 0.000 2.252 12 M HA 0.116 4.612 4.480 0.028 0.000 0.348 12 M C 0.956 177.305 176.300 0.082 0.000 1.334 12 M CA 0.593 55.936 55.300 0.073 0.000 1.071 12 M CB -0.191 32.446 32.600 0.061 0.000 1.763 12 M HN 0.840 nan 8.290 nan 0.000 0.452 13 N N 3.164 121.910 118.700 0.076 0.000 2.778 13 N HA -0.238 4.519 4.740 0.028 0.000 0.249 13 N C -0.451 175.101 175.510 0.071 0.000 1.069 13 N CA 1.480 54.574 53.050 0.074 0.000 0.831 13 N CB -1.052 37.488 38.487 0.088 0.000 1.142 13 N HN 0.881 nan 8.380 nan 0.000 0.573 14 R N -2.299 118.253 120.500 0.087 0.000 3.741 14 R HA -0.214 4.143 4.340 0.028 0.000 0.292 14 R C -0.373 175.971 176.300 0.074 0.000 1.176 14 R CA 1.083 57.239 56.100 0.094 0.000 0.794 14 R CB -1.624 28.718 30.300 0.070 0.000 1.213 14 R HN 0.324 nan 8.270 nan 0.000 0.494 15 L N 0.740 122.009 121.223 0.075 0.000 2.376 15 L HA 0.550 4.906 4.340 0.028 0.000 0.275 15 L C -0.497 176.411 176.870 0.063 0.000 0.987 15 L CA -0.614 54.260 54.840 0.057 0.000 0.828 15 L CB 1.560 43.648 42.059 0.048 0.000 1.249 15 L HN 0.084 nan 8.230 nan 0.000 0.409 16 I N 5.478 126.077 120.570 0.048 0.000 2.354 16 I HA 0.299 4.485 4.170 0.028 0.000 0.292 16 I C -0.679 175.456 176.117 0.029 0.000 0.989 16 I CA -0.860 60.464 61.300 0.039 0.000 1.188 16 I CB 1.799 39.811 38.000 0.020 0.000 1.342 16 I HN 0.496 nan 8.210 nan 0.000 0.457 17 L N 7.209 128.454 121.223 0.037 0.000 2.313 17 L HA 0.480 4.836 4.340 0.028 0.000 0.282 17 L C 0.360 177.256 176.870 0.043 0.000 1.092 17 L CA 0.126 54.996 54.840 0.051 0.000 0.831 17 L CB 0.894 42.989 42.059 0.061 0.000 1.159 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.311 129.174 122.820 0.072 0.000 2.527 18 A HA 0.405 4.741 4.320 0.028 0.000 0.313 18 A C 0.073 177.727 177.584 0.116 0.000 1.410 18 A CA -0.492 51.584 52.037 0.066 0.000 1.060 18 A CB -0.417 18.634 19.000 0.085 0.000 1.137 18 A HN 0.754 nan 8.150 nan 0.000 0.542 19 M N 3.008 122.608 119.600 0.001 0.000 2.725 19 M HA 0.226 4.722 4.480 0.028 0.000 0.322 19 M C -0.473 175.710 176.300 -0.195 0.000 1.393 19 M CA -0.790 54.464 55.300 -0.076 0.000 1.452 19 M CB -0.487 32.095 32.600 -0.030 0.000 1.242 19 M HN 0.515 nan 8.290 nan 0.000 0.487 20 D N 3.048 123.244 120.400 -0.340 0.000 2.339 20 D HA 0.120 4.776 4.640 0.028 0.000 0.217 20 D C 0.164 176.258 176.300 -0.344 0.000 1.050 20 D CA 0.273 54.110 54.000 -0.272 0.000 0.856 20 D CB 0.063 40.829 40.800 -0.057 0.000 0.922 20 D HN 0.486 nan 8.370 nan 0.000 0.518 21 L N 0.605 121.539 121.223 -0.482 0.000 2.456 21 L HA 0.121 4.478 4.340 0.028 0.000 0.272 21 L C 1.743 178.542 176.870 -0.119 0.000 1.189 21 L CA 0.036 54.704 54.840 -0.287 0.000 0.846 21 L CB 0.771 42.682 42.059 -0.246 0.000 1.111 21 L HN -0.224 nan 8.230 nan 0.000 0.475 22 M N 1.319 120.882 119.600 -0.062 0.000 2.502 22 M HA 0.054 4.550 4.480 0.028 0.000 0.243 22 M C 0.465 176.769 176.300 0.006 0.000 1.130 22 M CA 0.269 55.558 55.300 -0.019 0.000 1.055 22 M CB 0.022 32.617 32.600 -0.009 0.000 1.457 22 M HN 0.541 nan 8.290 nan 0.000 0.488 23 N N 1.239 119.945 118.700 0.010 0.000 2.419 23 N HA 0.133 4.889 4.740 0.028 0.000 0.277 23 N C 0.496 176.039 175.510 0.055 0.000 1.006 23 N CA -0.013 53.054 53.050 0.028 0.000 0.923 23 N CB 1.489 39.989 38.487 0.022 0.000 1.140 23 N HN 0.184 nan 8.380 nan 0.000 0.488 24 R N 3.277 123.819 120.500 0.069 0.000 2.083 24 R HA -0.157 4.200 4.340 0.028 0.000 0.237 24 R C 0.401 176.757 176.300 0.094 0.000 1.137 24 R CA 1.839 58.002 56.100 0.106 0.000 0.951 24 R CB 0.015 30.370 30.300 0.092 0.000 0.851 24 R HN 0.598 nan 8.270 nan 0.000 0.434 25 D N 0.608 121.044 120.400 0.060 0.000 2.097 25 D HA -0.156 4.500 4.640 0.028 0.000 0.195 25 D C 1.524 177.855 176.300 0.052 0.000 0.989 25 D CA 1.375 55.403 54.000 0.047 0.000 0.827 25 D CB -0.419 40.402 40.800 0.034 0.000 0.966 25 D HN 0.313 nan 8.370 nan 0.000 0.456 26 D N 0.560 120.989 120.400 0.048 0.000 2.117 26 D HA -0.074 4.583 4.640 0.028 0.000 0.198 26 D C 2.050 178.384 176.300 0.056 0.000 0.982 26 D CA 1.195 55.221 54.000 0.043 0.000 0.828 26 D CB -0.310 40.507 40.800 0.028 0.000 0.967 26 D HN 0.127 nan 8.370 nan 0.000 0.464 27 A N 0.853 123.724 122.820 0.085 0.000 1.877 27 A HA -0.129 4.208 4.320 0.028 0.000 0.216 27 A C 2.411 180.106 177.584 0.185 0.000 1.186 27 A CA 0.997 53.132 52.037 0.162 0.000 0.620 27 A CB -0.821 18.337 19.000 0.263 0.000 0.822 27 A HN 0.199 nan 8.150 nan 0.000 0.443 28 L N -1.262 120.036 121.223 0.126 0.000 2.093 28 L HA -0.133 4.224 4.340 0.028 0.000 0.208 28 L C 2.786 179.706 176.870 0.084 0.000 1.085 28 L CA 1.559 56.426 54.840 0.045 0.000 0.755 28 L CB -0.440 41.626 42.059 0.011 0.000 0.904 28 L HN 0.478 nan 8.230 nan 0.000 0.435 29 R N 0.082 120.619 120.500 0.061 0.000 2.066 29 R HA -0.130 4.227 4.340 0.028 0.000 0.232 29 R C 2.182 178.500 176.300 0.031 0.000 1.131 29 R CA 1.514 57.645 56.100 0.051 0.000 0.955 29 R CB -0.145 30.181 30.300 0.044 0.000 0.851 29 R HN 0.128 nan 8.270 nan 0.000 0.432 30 V N 0.465 120.398 119.914 0.030 0.000 2.427 30 V HA -0.179 3.958 4.120 0.028 0.000 0.248 30 V C 2.156 178.234 176.094 -0.026 0.000 1.051 30 V CA 2.170 64.489 62.300 0.031 0.000 1.048 30 V CB -0.417 31.448 31.823 0.069 0.000 0.666 30 V HN 0.471 nan 8.190 nan 0.000 0.456 31 T N 0.484 114.975 114.554 -0.105 0.000 2.788 31 T HA -0.112 4.255 4.350 0.028 0.000 0.268 31 T C 1.948 176.349 174.700 -0.497 0.000 1.044 31 T CA 1.506 63.404 62.100 -0.337 0.000 1.139 31 T CB -0.598 67.940 68.868 -0.550 0.000 0.867 31 T HN 0.615 nan 8.240 nan 0.000 0.454 32 G N 1.353 109.968 108.800 -0.309 0.000 2.442 32 G HA2 -0.207 3.770 3.960 0.028 0.000 0.219 32 G HA3 -0.207 3.770 3.960 0.028 0.000 0.219 32 G C 1.410 176.287 174.900 -0.037 0.000 1.141 32 G CA 0.642 45.708 45.100 -0.057 0.000 0.763 32 G HN 0.522 nan 8.290 nan 0.000 0.554 33 E N -0.265 119.925 120.200 -0.016 0.000 2.204 33 E HA -0.066 4.301 4.350 0.028 0.000 0.195 33 E C 2.214 178.850 176.600 0.060 0.000 0.990 33 E CA 1.218 57.634 56.400 0.028 0.000 0.821 33 E CB 0.011 29.738 29.700 0.046 0.000 0.750 33 E HN 0.527 nan 8.360 nan 0.000 0.477 34 V N -1.108 118.829 119.914 0.037 0.000 3.276 34 V HA 0.177 4.314 4.120 0.028 0.000 0.319 34 V C 1.674 177.791 176.094 0.037 0.000 1.427 34 V CA -0.170 62.229 62.300 0.165 0.000 1.102 34 V CB 0.007 31.942 31.823 0.186 0.000 1.020 34 V HN 0.118 nan 8.190 nan 0.000 0.456 35 R N 2.394 122.835 120.500 -0.097 0.000 2.159 35 R HA -0.169 4.187 4.340 0.028 0.000 0.237 35 R C 1.737 177.968 176.300 -0.114 0.000 1.131 35 R CA 2.010 58.039 56.100 -0.118 0.000 0.982 35 R CB -0.614 29.646 30.300 -0.065 0.000 0.868 35 R HN 0.775 nan 8.270 nan 0.000 0.453 36 E N 0.264 120.309 120.200 -0.259 0.000 2.427 36 E HA -0.158 4.209 4.350 0.028 0.000 0.196 36 E C 0.661 177.032 176.600 -0.380 0.000 1.028 36 E CA 0.707 56.894 56.400 -0.356 0.000 0.864 36 E CB -0.169 29.235 29.700 -0.494 0.000 0.813 36 E HN 0.636 nan 8.360 nan 0.000 0.514 37 Y N 0.994 121.293 120.300 -0.003 0.000 2.458 37 Y HA 0.236 4.788 4.550 0.003 0.000 0.254 37 Y C 0.899 176.803 175.900 0.007 0.000 1.120 37 Y CA -0.719 57.383 58.100 0.002 0.000 1.282 37 Y CB 0.513 38.972 38.460 -0.002 0.000 1.109 37 Y HN 0.100 nan 8.280 nan 0.000 0.526 38 I N -3.429 117.210 120.570 0.116 0.000 2.994 38 I HA 0.424 4.610 4.170 0.028 0.000 0.306 38 I C -0.497 175.656 176.117 0.060 0.000 1.195 38 I CA -1.035 60.317 61.300 0.087 0.000 1.001 38 I CB 2.063 40.111 38.000 0.081 0.000 1.244 38 I HN -0.096 nan 8.210 nan 0.000 0.437 39 D N 0.615 121.056 120.400 0.067 0.000 2.527 39 D HA 0.183 4.839 4.640 0.028 0.000 0.224 39 D C -0.464 175.883 176.300 0.079 0.000 1.217 39 D CA 0.005 54.048 54.000 0.071 0.000 0.819 39 D CB 0.507 41.343 40.800 0.061 0.000 1.061 39 D HN 0.554 nan 8.370 nan 0.000 0.515 40 T N 0.315 114.914 114.554 0.075 0.000 2.879 40 T HA 0.545 4.912 4.350 0.028 0.000 0.290 40 T C -0.853 173.878 174.700 0.051 0.000 0.993 40 T CA -0.527 61.613 62.100 0.067 0.000 0.975 40 T CB 2.396 71.308 68.868 0.073 0.000 0.981 40 T HN -0.114 nan 8.240 nan 0.000 0.439 41 V N 3.200 123.138 119.914 0.039 0.000 2.656 41 V HA 0.558 4.695 4.120 0.028 0.000 0.307 41 V C -0.189 175.860 176.094 -0.074 0.000 1.051 41 V CA -1.020 61.286 62.300 0.009 0.000 0.893 41 V CB 2.191 34.059 31.823 0.075 0.000 0.999 41 V HN 0.738 nan 8.190 nan 0.000 0.426 42 K N 4.453 124.794 120.400 -0.098 0.000 2.213 42 K HA 0.629 4.966 4.320 0.028 0.000 0.270 42 K C -1.396 175.097 176.600 -0.179 0.000 1.002 42 K CA -0.561 55.633 56.287 -0.156 0.000 0.868 42 K CB 0.988 33.403 32.500 -0.141 0.000 1.093 42 K HN 0.457 nan 8.250 nan 0.000 0.454 43 I N 2.926 123.358 120.570 -0.230 0.000 2.569 43 I HA 0.434 4.621 4.170 0.028 0.000 0.296 43 I C 0.664 176.698 176.117 -0.138 0.000 1.028 43 I CA -0.532 60.634 61.300 -0.223 0.000 1.082 43 I CB 1.397 39.210 38.000 -0.311 0.000 1.264 43 I HN 0.854 nan 8.210 nan 0.000 0.429 44 G N 3.615 112.388 108.800 -0.045 0.000 3.016 44 G HA2 0.407 4.384 3.960 0.028 0.000 0.270 44 G HA3 0.407 4.384 3.960 0.028 0.000 0.270 44 G C 0.280 175.247 174.900 0.112 0.000 1.352 44 G CA -0.242 44.884 45.100 0.042 0.000 1.060 44 G HN 0.553 nan 8.290 nan 0.000 0.538 45 Y N 0.318 120.663 120.300 0.075 0.000 2.224 45 Y HA -0.079 4.488 4.550 0.028 0.000 0.289 45 Y C 0.092 175.953 175.900 -0.065 0.000 1.146 45 Y CA 1.267 59.306 58.100 -0.101 0.000 1.182 45 Y CB -0.541 37.806 38.460 -0.188 0.000 0.983 45 Y HN 0.332 nan 8.280 nan 0.000 0.524 46 P HA -0.228 nan 4.420 nan 0.000 0.215 46 P C 1.595 178.917 177.300 0.037 0.000 1.157 46 P CA 1.293 64.425 63.100 0.054 0.000 0.874 46 P CB -0.018 31.700 31.700 0.030 0.000 0.790 47 L N -0.776 120.466 121.223 0.031 0.000 2.027 47 L HA -0.093 4.263 4.340 0.028 0.000 0.206 47 L C 2.178 179.075 176.870 0.046 0.000 1.074 47 L CA 1.809 56.662 54.840 0.021 0.000 0.745 47 L CB -1.169 40.881 42.059 -0.016 0.000 0.898 47 L HN -0.199 nan 8.230 nan 0.000 0.433 48 V N -0.264 119.695 119.914 0.075 0.000 2.407 48 V HA -0.276 3.860 4.120 0.028 0.000 0.248 48 V C 2.528 178.658 176.094 0.061 0.000 1.055 48 V CA 1.886 64.242 62.300 0.093 0.000 1.049 48 V CB -0.497 31.426 31.823 0.168 0.000 0.662 48 V HN 0.425 nan 8.190 nan 0.000 0.455 49 L N -0.554 120.695 121.223 0.044 0.000 2.109 49 L HA -0.097 4.259 4.340 0.028 0.000 0.207 49 L C 2.532 179.400 176.870 -0.004 0.000 1.086 49 L CA 1.355 56.188 54.840 -0.012 0.000 0.760 49 L CB -0.543 41.477 42.059 -0.064 0.000 0.910 49 L HN 0.282 nan 8.230 nan 0.000 0.437 50 S N -0.737 114.969 115.700 0.011 0.000 2.406 50 S HA -0.069 4.418 4.470 0.028 0.000 0.228 50 S C 1.618 176.230 174.600 0.020 0.000 1.020 50 S CA 0.953 59.160 58.200 0.011 0.000 0.965 50 S CB 0.053 63.261 63.200 0.014 0.000 0.798 50 S HN 0.401 nan 8.310 nan 0.000 0.488 51 E N -0.079 120.141 120.200 0.033 0.000 2.514 51 E HA 0.336 4.702 4.350 0.028 0.000 0.215 51 E C 0.787 177.415 176.600 0.046 0.000 0.946 51 E CA 0.293 56.719 56.400 0.043 0.000 1.038 51 E CB 0.948 30.685 29.700 0.062 0.000 1.069 51 E HN 0.399 nan 8.360 nan 0.000 0.503 52 G N 1.724 110.551 108.800 0.044 0.000 2.650 52 G HA2 -0.187 3.789 3.960 0.028 0.000 0.686 52 G HA3 -0.187 3.789 3.960 0.028 0.000 0.686 52 G C 0.489 175.430 174.900 0.068 0.000 1.205 52 G CA -0.260 44.868 45.100 0.047 0.000 0.781 52 G HN -0.080 nan 8.290 nan 0.000 0.648 53 M N 0.474 120.118 119.600 0.073 0.000 2.460 53 M HA -0.023 4.474 4.480 0.028 0.000 0.263 53 M C 1.750 178.104 176.300 0.090 0.000 1.071 53 M CA 1.323 56.683 55.300 0.099 0.000 1.096 53 M CB -0.777 31.886 32.600 0.105 0.000 1.408 53 M HN 0.603 nan 8.290 nan 0.000 0.463 54 D N 0.463 120.909 120.400 0.076 0.000 2.309 54 D HA -0.107 4.550 4.640 0.028 0.000 0.212 54 D C 1.738 178.096 176.300 0.097 0.000 0.968 54 D CA 0.613 54.658 54.000 0.074 0.000 0.882 54 D CB -0.233 40.602 40.800 0.057 0.000 0.918 54 D HN 0.298 nan 8.370 nan 0.000 0.503 55 I N 0.479 121.118 120.570 0.114 0.000 2.614 55 I HA -0.170 4.017 4.170 0.028 0.000 0.258 55 I C 1.891 178.131 176.117 0.206 0.000 1.189 55 I CA 0.718 62.124 61.300 0.177 0.000 1.462 55 I CB 0.031 38.132 38.000 0.167 0.000 1.092 55 I HN -0.053 nan 8.210 nan 0.000 0.442 56 I N 0.193 120.831 120.570 0.113 0.000 2.142 56 I HA -0.282 3.904 4.170 0.028 0.000 0.240 56 I C 2.567 178.769 176.117 0.143 0.000 1.078 56 I CA 1.384 62.734 61.300 0.084 0.000 1.343 56 I CB -0.658 37.369 38.000 0.044 0.000 1.046 56 I HN 0.246 nan 8.210 nan 0.000 0.405 57 A N 0.098 122.986 122.820 0.113 0.000 1.969 57 A HA -0.255 4.082 4.320 0.028 0.000 0.218 57 A C 2.275 179.916 177.584 0.095 0.000 1.169 57 A CA 1.809 53.902 52.037 0.092 0.000 0.635 57 A CB -0.625 18.413 19.000 0.064 0.000 0.810 57 A HN 0.511 nan 8.150 nan 0.000 0.445 58 E N -1.218 119.053 120.200 0.119 0.000 2.077 58 E HA -0.197 4.170 4.350 0.028 0.000 0.193 58 E C 1.587 178.211 176.600 0.039 0.000 0.989 58 E CA 1.284 57.721 56.400 0.062 0.000 0.800 58 E CB -0.237 29.512 29.700 0.082 0.000 0.746 58 E HN 0.571 nan 8.360 nan 0.000 0.452 59 F N 1.013 120.975 119.950 0.021 0.000 2.102 59 F HA -0.070 4.474 4.527 0.028 0.000 0.298 59 F C 2.514 178.364 175.800 0.083 0.000 1.105 59 F CA 1.361 59.435 58.000 0.124 0.000 1.239 59 F CB -0.233 38.902 39.000 0.224 0.000 0.991 59 F HN -0.054 nan 8.300 nan 0.000 0.474 60 R N 0.007 120.654 120.500 0.244 0.000 2.091 60 R HA -0.199 4.157 4.340 0.028 0.000 0.238 60 R C 2.208 178.535 176.300 0.045 0.000 1.136 60 R CA 1.704 57.890 56.100 0.143 0.000 0.959 60 R CB -0.404 29.959 30.300 0.106 0.000 0.856 60 R HN 0.251 nan 8.270 nan 0.000 0.437 61 K N 0.843 121.232 120.400 -0.018 0.000 2.076 61 K HA -0.058 4.278 4.320 0.028 0.000 0.204 61 K C 2.060 178.550 176.600 -0.183 0.000 1.051 61 K CA 0.895 57.136 56.287 -0.076 0.000 0.949 61 K CB 0.175 32.634 32.500 -0.068 0.000 0.726 61 K HN 0.047 nan 8.250 nan 0.000 0.443 62 R N -0.842 119.431 120.500 -0.378 0.000 2.148 62 R HA -0.031 4.325 4.340 0.028 0.000 0.223 62 R C 1.310 177.170 176.300 -0.734 0.000 1.088 62 R CA 1.134 56.831 56.100 -0.671 0.000 0.985 62 R CB 0.070 29.720 30.300 -1.084 0.000 0.880 62 R HN 0.250 nan 8.270 nan 0.000 0.451 63 F N -1.499 118.418 119.950 -0.054 0.000 2.728 63 F HA 0.319 4.863 4.527 0.028 0.000 0.314 63 F C 1.344 177.144 175.800 0.001 0.000 1.094 63 F CA 0.034 58.015 58.000 -0.033 0.000 1.217 63 F CB 0.971 39.952 39.000 -0.031 0.000 1.056 63 F HN 0.068 nan 8.300 nan 0.000 0.577 64 G N 1.548 110.419 108.800 0.117 0.000 2.179 64 G HA2 -0.344 3.633 3.960 0.028 0.000 0.257 64 G HA3 -0.344 3.633 3.960 0.028 0.000 0.257 64 G C 0.323 175.294 174.900 0.119 0.000 1.010 64 G CA 0.195 45.349 45.100 0.090 0.000 0.736 64 G HN 0.560 nan 8.290 nan 0.000 0.513 65 C N -1.265 118.144 119.300 0.181 0.000 2.362 65 C HA 0.894 5.371 4.460 0.028 0.000 0.363 65 C C 0.971 176.039 174.990 0.130 0.000 1.220 65 C CA -1.461 57.656 59.018 0.165 0.000 2.379 65 C CB 1.299 29.175 27.740 0.227 0.000 2.351 65 C HN 0.773 nan 8.230 nan 0.000 0.582 66 R N 1.415 121.973 120.500 0.096 0.000 2.410 66 R HA 0.597 4.954 4.340 0.028 0.000 0.288 66 R C -0.940 175.397 176.300 0.061 0.000 1.051 66 R CA -0.432 55.708 56.100 0.068 0.000 1.021 66 R CB 0.438 30.769 30.300 0.051 0.000 1.032 66 R HN 0.790 nan 8.270 nan 0.000 0.481 67 I N 6.252 126.844 120.570 0.036 0.000 2.406 67 I HA 0.311 4.497 4.170 0.028 0.000 0.290 67 I C -0.103 175.976 176.117 -0.063 0.000 0.999 67 I CA -0.797 60.490 61.300 -0.021 0.000 1.124 67 I CB 1.736 39.717 38.000 -0.031 0.000 1.289 67 I HN 0.648 nan 8.210 nan 0.000 0.441 68 I N 5.289 125.781 120.570 -0.130 0.000 2.330 68 I HA 0.382 4.569 4.170 0.028 0.000 0.289 68 I C 0.540 176.466 176.117 -0.319 0.000 1.001 68 I CA -0.600 60.581 61.300 -0.199 0.000 1.193 68 I CB 1.758 39.588 38.000 -0.283 0.000 1.345 68 I HN 0.604 nan 8.210 nan 0.000 0.461 69 A N 4.616 127.169 122.820 -0.445 0.000 2.343 69 A HA 0.176 4.513 4.320 0.028 0.000 0.305 69 A C -0.043 177.085 177.584 -0.760 0.000 1.308 69 A CA -0.311 51.207 52.037 -0.865 0.000 0.949 69 A CB -0.050 18.096 19.000 -1.424 0.000 1.148 69 A HN 0.676 nan 8.150 nan 0.000 0.545 70 D N 3.061 123.168 120.400 -0.488 0.000 2.558 70 D HA 0.200 4.856 4.640 0.028 0.000 0.221 70 D C 0.057 176.308 176.300 -0.081 0.000 1.143 70 D CA 0.012 53.863 54.000 -0.248 0.000 1.010 70 D CB -0.595 40.109 40.800 -0.160 0.000 1.068 70 D HN 0.562 nan 8.370 nan 0.000 0.511 71 F N 1.128 120.856 119.950 -0.371 0.000 2.695 71 F HA 0.133 4.677 4.527 0.028 0.000 0.303 71 F C 1.110 176.850 175.800 -0.101 0.000 1.091 71 F CA -0.748 56.936 58.000 -0.527 0.000 1.300 71 F CB 0.306 38.964 39.000 -0.569 0.000 1.071 71 F HN -0.020 nan 8.300 nan 0.000 0.578 72 K N 1.735 122.187 120.400 0.086 0.000 3.540 72 K HA -0.186 4.151 4.320 0.028 0.000 0.274 72 K C -0.368 176.392 176.600 0.266 0.000 0.890 72 K CA -0.231 56.092 56.287 0.060 0.000 0.701 72 K CB -1.528 30.983 32.500 0.018 0.000 1.523 72 K HN 0.022 nan 8.250 nan 0.000 0.450 73 V N 0.575 120.611 119.914 0.204 0.000 2.557 73 V HA 0.076 4.213 4.120 0.028 0.000 0.301 73 V C 1.101 177.332 176.094 0.227 0.000 1.026 73 V CA 1.196 63.620 62.300 0.207 0.000 1.137 73 V CB 0.996 32.895 31.823 0.127 0.000 0.917 73 V HN 0.588 nan 8.190 nan 0.000 0.484 74 A N 3.867 126.814 122.820 0.211 0.000 3.292 74 A HA 0.432 4.769 4.320 0.028 0.000 0.231 74 A C -0.211 177.415 177.584 0.069 0.000 0.952 74 A CA -0.431 51.704 52.037 0.163 0.000 1.044 74 A CB 0.040 19.297 19.000 0.427 0.000 1.236 74 A HN 0.727 nan 8.150 nan 0.000 0.525 75 D N 0.017 120.432 120.400 0.024 0.000 2.689 75 D HA 0.539 5.195 4.640 0.028 0.000 0.255 75 D C 0.442 176.725 176.300 -0.029 0.000 1.113 75 D CA -0.361 53.643 54.000 0.007 0.000 1.115 75 D CB 1.571 42.385 40.800 0.022 0.000 1.334 75 D HN 0.462 nan 8.370 nan 0.000 0.621 76 I N -1.837 118.721 120.570 -0.020 0.000 3.004 76 I HA 0.221 4.408 4.170 0.028 0.000 0.287 76 I C -1.803 174.303 176.117 -0.018 0.000 1.144 76 I CA -1.323 59.962 61.300 -0.025 0.000 1.353 76 I CB 0.301 38.291 38.000 -0.016 0.000 1.417 76 I HN 0.117 nan 8.210 nan 0.000 0.602 77 P HA -0.239 nan 4.420 nan 0.000 0.216 77 P C 1.404 178.704 177.300 0.001 0.000 1.157 77 P CA 1.766 64.861 63.100 -0.009 0.000 0.880 77 P CB 0.038 31.733 31.700 -0.009 0.000 0.791 78 E N -1.227 118.973 120.200 0.000 0.000 2.110 78 E HA -0.144 4.222 4.350 0.028 0.000 0.193 78 E C 1.482 178.086 176.600 0.008 0.000 0.988 78 E CA 1.519 57.922 56.400 0.005 0.000 0.804 78 E CB -0.379 29.323 29.700 0.003 0.000 0.745 78 E HN 0.132 nan 8.360 nan 0.000 0.458 79 T N 0.794 115.351 114.554 0.005 0.000 2.857 79 T HA -0.060 4.307 4.350 0.028 0.000 0.266 79 T C 1.526 176.235 174.700 0.015 0.000 1.048 79 T CA 0.988 63.093 62.100 0.008 0.000 1.139 79 T CB -0.232 68.639 68.868 0.004 0.000 0.874 79 T HN 0.162 nan 8.240 nan 0.000 0.455 80 N N 1.412 120.121 118.700 0.015 0.000 2.104 80 N HA -0.080 4.677 4.740 0.028 0.000 0.190 80 N C 1.865 177.387 175.510 0.019 0.000 1.024 80 N CA 1.066 54.128 53.050 0.021 0.000 0.853 80 N CB -0.247 38.249 38.487 0.014 0.000 1.008 80 N HN 0.574 nan 8.380 nan 0.000 0.424 81 E N 0.644 120.857 120.200 0.021 0.000 2.058 81 E HA -0.164 4.203 4.350 0.028 0.000 0.194 81 E C 1.740 178.357 176.600 0.028 0.000 0.997 81 E CA 1.122 57.540 56.400 0.031 0.000 0.801 81 E CB -0.071 29.647 29.700 0.030 0.000 0.746 81 E HN 0.392 nan 8.360 nan 0.000 0.450 82 K N 0.482 120.895 120.400 0.022 0.000 2.097 82 K HA -0.072 4.265 4.320 0.028 0.000 0.205 82 K C 2.169 178.779 176.600 0.017 0.000 1.050 82 K CA 0.894 57.194 56.287 0.021 0.000 0.938 82 K CB -0.058 32.452 32.500 0.017 0.000 0.718 82 K HN 0.113 nan 8.250 nan 0.000 0.442 83 I N 0.703 121.284 120.570 0.018 0.000 2.226 83 I HA -0.346 3.840 4.170 0.028 0.000 0.245 83 I C 2.329 178.429 176.117 -0.028 0.000 1.100 83 I CA 0.942 62.261 61.300 0.031 0.000 1.374 83 I CB -0.335 37.706 38.000 0.068 0.000 1.057 83 I HN 0.256 nan 8.210 nan 0.000 0.413 84 C N 0.170 119.416 119.300 -0.090 0.000 2.429 84 C HA -0.142 4.334 4.460 0.028 0.000 0.277 84 C C 2.962 177.792 174.990 -0.266 0.000 1.262 84 C CA 0.755 59.584 59.018 -0.316 0.000 1.733 84 C CB -1.135 26.498 27.740 -0.179 0.000 2.010 84 C HN 0.444 nan 8.230 nan 0.000 0.483 85 R N 0.989 121.482 120.500 -0.011 0.000 2.081 85 R HA -0.124 4.232 4.340 0.028 0.000 0.235 85 R C 2.238 178.577 176.300 0.066 0.000 1.131 85 R CA 1.723 57.879 56.100 0.093 0.000 0.960 85 R CB -0.383 29.968 30.300 0.087 0.000 0.856 85 R HN 0.497 nan 8.270 nan 0.000 0.436 86 A N -0.275 122.562 122.820 0.030 0.000 1.933 86 A HA -0.121 4.216 4.320 0.028 0.000 0.218 86 A C 2.130 179.745 177.584 0.052 0.000 1.175 86 A CA 1.948 54.014 52.037 0.048 0.000 0.628 86 A CB -0.729 18.299 19.000 0.047 0.000 0.814 86 A HN 0.427 nan 8.150 nan 0.000 0.444 87 T N -0.451 114.094 114.554 -0.014 0.000 2.777 87 T HA -0.068 4.299 4.350 0.028 0.000 0.266 87 T C 1.465 176.154 174.700 -0.019 0.000 1.040 87 T CA 1.503 63.576 62.100 -0.045 0.000 1.141 87 T CB -0.383 68.367 68.868 -0.197 0.000 0.868 87 T HN 0.398 nan 8.240 nan 0.000 0.444 88 F N 1.549 121.517 119.950 0.030 0.000 2.259 88 F HA 0.182 4.725 4.527 0.027 0.000 0.298 88 F C 2.260 178.072 175.800 0.019 0.000 1.088 88 F CA 0.185 58.192 58.000 0.011 0.000 1.358 88 F CB -0.535 38.469 39.000 0.008 0.000 1.040 88 F HN 0.076 nan 8.300 nan 0.000 0.505 89 K N 0.668 121.190 120.400 0.204 0.000 2.147 89 K HA -0.082 4.254 4.320 0.028 0.000 0.205 89 K C 1.953 178.615 176.600 0.103 0.000 1.049 89 K CA 1.124 57.487 56.287 0.127 0.000 0.936 89 K CB -0.207 32.350 32.500 0.095 0.000 0.722 89 K HN 0.172 nan 8.250 nan 0.000 0.446 90 A N -0.012 122.870 122.820 0.103 0.000 2.235 90 A HA 0.162 4.499 4.320 0.028 0.000 0.208 90 A C 1.312 178.949 177.584 0.088 0.000 1.172 90 A CA 0.950 53.039 52.037 0.088 0.000 0.786 90 A CB -0.388 18.667 19.000 0.092 0.000 0.804 90 A HN 0.596 nan 8.150 nan 0.000 0.479 91 G N -2.314 106.550 108.800 0.106 0.000 2.179 91 G HA2 0.131 4.108 3.960 0.028 0.000 0.220 91 G HA3 0.131 4.108 3.960 0.028 0.000 0.220 91 G C 0.443 175.405 174.900 0.103 0.000 0.990 91 G CA 0.087 45.244 45.100 0.094 0.000 0.646 91 G HN 1.572 nan 8.290 nan 0.000 0.517 92 A N 0.227 123.123 122.820 0.128 0.000 2.511 92 A HA 0.514 4.850 4.320 0.028 0.000 0.242 92 A C 1.012 178.708 177.584 0.187 0.000 1.069 92 A CA 1.255 53.357 52.037 0.108 0.000 0.763 92 A CB 0.148 19.155 19.000 0.012 0.000 1.001 92 A HN 0.323 nan 8.150 nan 0.000 0.498 93 D N 0.756 121.217 120.400 0.102 0.000 2.234 93 D HA 0.351 5.008 4.640 0.028 0.000 0.205 93 D C 0.686 177.062 176.300 0.126 0.000 0.962 93 D CA 1.832 55.873 54.000 0.068 0.000 0.855 93 D CB 0.160 40.986 40.800 0.043 0.000 0.951 93 D HN 0.787 nan 8.370 nan 0.000 0.500 94 A N -0.266 122.679 122.820 0.209 0.000 2.609 94 A HA 0.700 5.037 4.320 0.028 0.000 0.291 94 A C -1.740 175.960 177.584 0.193 0.000 1.096 94 A CA -0.618 51.608 52.037 0.316 0.000 0.684 94 A CB 1.273 20.502 19.000 0.381 0.000 1.282 94 A HN 0.087 nan 8.150 nan 0.000 0.412 95 I N 0.461 121.151 120.570 0.199 0.000 2.686 95 I HA 0.592 4.779 4.170 0.028 0.000 0.295 95 I C -1.512 174.625 176.117 0.033 0.000 1.114 95 I CA -1.103 60.154 61.300 -0.073 0.000 1.038 95 I CB 1.693 39.538 38.000 -0.259 0.000 1.238 95 I HN 0.617 nan 8.210 nan 0.000 0.420 96 I N 7.326 127.849 120.570 -0.078 0.000 2.331 96 I HA 0.386 4.573 4.170 0.028 0.000 0.292 96 I C -0.625 175.488 176.117 -0.006 0.000 0.998 96 I CA -0.600 60.692 61.300 -0.013 0.000 1.267 96 I CB 1.695 39.633 38.000 -0.104 0.000 1.386 96 I HN 0.244 nan 8.210 nan 0.000 0.476 97 V N 6.729 126.661 119.914 0.030 0.000 2.604 97 V HA 0.420 4.556 4.120 0.028 0.000 0.305 97 V C -0.205 175.929 176.094 0.066 0.000 1.043 97 V CA -0.468 61.861 62.300 0.049 0.000 0.888 97 V CB 1.721 33.577 31.823 0.053 0.000 0.995 97 V HN 0.588 nan 8.190 nan 0.000 0.429 98 H N 3.755 122.899 119.070 0.122 0.000 2.690 98 H HA 0.295 4.868 4.556 0.028 0.000 0.365 98 H C 0.980 176.338 175.328 0.051 0.000 1.142 98 H CA 0.956 57.114 56.048 0.182 0.000 1.417 98 H CB 1.982 31.976 29.762 0.386 0.000 1.446 98 H HN 0.874 nan 8.280 nan 0.000 0.599 99 G N 2.287 111.255 108.800 0.279 0.000 2.833 99 G HA2 -0.132 3.845 3.960 0.028 0.000 0.210 99 G HA3 -0.132 3.845 3.960 0.028 0.000 0.210 99 G C 1.389 176.290 174.900 0.003 0.000 1.139 99 G CA -0.046 45.119 45.100 0.108 0.000 0.771 99 G HN 0.621 nan 8.290 nan 0.000 0.535 100 F N 2.083 122.092 119.950 0.098 0.000 2.202 100 F HA 0.103 4.646 4.527 0.027 0.000 0.301 100 F C -0.488 175.311 175.800 -0.000 0.000 1.082 100 F CA 0.312 58.327 58.000 0.025 0.000 1.313 100 F CB -1.495 37.486 39.000 -0.031 0.000 1.024 100 F HN 0.018 nan 8.300 nan 0.000 0.495 101 P HA 0.234 nan 4.420 nan 0.000 0.242 101 P C 0.435 177.557 177.300 -0.296 0.000 1.197 101 P CA 1.165 63.838 63.100 -0.712 0.000 0.765 101 P CB -0.173 31.114 31.700 -0.689 0.000 0.936 102 G N -0.973 107.704 108.800 -0.205 0.000 2.603 102 G HA2 0.031 4.008 3.960 0.028 0.000 0.686 102 G HA3 0.031 4.008 3.960 0.028 0.000 0.686 102 G C 0.762 175.625 174.900 -0.062 0.000 1.286 102 G CA -0.472 44.573 45.100 -0.092 0.000 0.871 102 G HN 0.103 nan 8.290 nan 0.000 0.568 103 A N -0.426 122.376 122.820 -0.029 0.000 1.898 103 A HA 0.099 4.435 4.320 0.028 0.000 0.216 103 A C 2.144 179.718 177.584 -0.018 0.000 1.181 103 A CA 2.591 54.619 52.037 -0.014 0.000 0.620 103 A CB -0.587 18.412 19.000 -0.001 0.000 0.819 103 A HN 1.438 nan 8.150 nan 0.000 0.442 104 D N -0.287 120.099 120.400 -0.023 0.000 2.178 104 D HA -0.082 4.575 4.640 0.028 0.000 0.202 104 D C 1.784 178.070 176.300 -0.023 0.000 0.974 104 D CA 1.569 55.558 54.000 -0.018 0.000 0.841 104 D CB -0.861 39.928 40.800 -0.017 0.000 0.953 104 D HN 0.285 nan 8.370 nan 0.000 0.478 105 S N -0.369 115.306 115.700 -0.042 0.000 2.383 105 S HA -0.055 4.431 4.470 0.028 0.000 0.227 105 S C 2.167 176.750 174.600 -0.028 0.000 1.026 105 S CA 0.737 58.908 58.200 -0.047 0.000 0.981 105 S CB -0.158 62.985 63.200 -0.095 0.000 0.818 105 S HN 0.196 nan 8.310 nan 0.000 0.472 106 V N 1.674 121.572 119.914 -0.027 0.000 2.379 106 V HA -0.094 4.043 4.120 0.028 0.000 0.245 106 V C 2.442 178.537 176.094 0.002 0.000 1.044 106 V CA 1.614 63.910 62.300 -0.008 0.000 1.036 106 V CB -0.569 31.251 31.823 -0.005 0.000 0.664 106 V HN 0.373 nan 8.190 nan 0.000 0.453 107 R N 0.425 120.925 120.500 -0.000 0.000 2.105 107 R HA -0.192 4.164 4.340 0.028 0.000 0.239 107 R C 2.275 178.583 176.300 0.014 0.000 1.135 107 R CA 1.682 57.785 56.100 0.005 0.000 0.967 107 R CB -0.447 29.855 30.300 0.003 0.000 0.861 107 R HN 0.490 nan 8.270 nan 0.000 0.442 108 A N 0.223 123.050 122.820 0.012 0.000 1.940 108 A HA -0.200 4.137 4.320 0.028 0.000 0.219 108 A C 2.423 180.031 177.584 0.040 0.000 1.176 108 A CA 1.687 53.736 52.037 0.021 0.000 0.631 108 A CB -0.798 18.210 19.000 0.014 0.000 0.814 108 A HN 0.600 nan 8.150 nan 0.000 0.446 109 C N -0.947 118.378 119.300 0.042 0.000 2.466 109 C HA 0.042 4.518 4.460 0.028 0.000 0.278 109 C C 2.593 177.642 174.990 0.100 0.000 1.288 109 C CA 0.764 59.826 59.018 0.072 0.000 1.722 109 C CB -1.484 26.289 27.740 0.056 0.000 2.017 109 C HN 0.627 nan 8.230 nan 0.000 0.488 110 L N 1.483 122.740 121.223 0.055 0.000 2.079 110 L HA -0.175 4.182 4.340 0.028 0.000 0.210 110 L C 2.366 179.258 176.870 0.038 0.000 1.081 110 L CA 1.364 56.226 54.840 0.037 0.000 0.752 110 L CB -0.794 41.269 42.059 0.007 0.000 0.896 110 L HN 0.433 nan 8.230 nan 0.000 0.433 111 N N -0.143 118.581 118.700 0.039 0.000 2.084 111 N HA -0.147 4.609 4.740 0.028 0.000 0.190 111 N C 1.877 177.418 175.510 0.051 0.000 1.030 111 N CA 1.365 54.435 53.050 0.033 0.000 0.849 111 N CB -0.501 38.004 38.487 0.030 0.000 1.012 111 N HN 0.142 nan 8.380 nan 0.000 0.423 112 V N 1.497 121.470 119.914 0.099 0.000 2.427 112 V HA -0.127 4.009 4.120 0.028 0.000 0.248 112 V C 2.435 178.608 176.094 0.132 0.000 1.051 112 V CA 1.625 64.015 62.300 0.150 0.000 1.048 112 V CB -0.974 30.985 31.823 0.226 0.000 0.666 112 V HN 0.277 nan 8.190 nan 0.000 0.456 113 A N -0.249 122.658 122.820 0.145 0.000 1.902 113 A HA -0.275 4.061 4.320 0.028 0.000 0.217 113 A C 2.285 179.777 177.584 -0.153 0.000 1.181 113 A CA 2.030 53.999 52.037 -0.114 0.000 0.623 113 A CB -0.491 18.507 19.000 -0.003 0.000 0.818 113 A HN 0.614 nan 8.150 nan 0.000 0.443 114 E N -0.385 119.777 120.200 -0.063 0.000 2.077 114 E HA -0.239 4.128 4.350 0.028 0.000 0.193 114 E C 2.051 178.612 176.600 -0.064 0.000 0.989 114 E CA 1.272 57.633 56.400 -0.065 0.000 0.800 114 E CB -0.156 29.523 29.700 -0.035 0.000 0.746 114 E HN 0.757 nan 8.360 nan 0.000 0.452 115 E N -0.111 120.065 120.200 -0.040 0.000 2.110 115 E HA -0.189 4.178 4.350 0.028 0.000 0.193 115 E C 1.706 178.274 176.600 -0.054 0.000 0.988 115 E CA 1.211 57.593 56.400 -0.029 0.000 0.804 115 E CB 0.019 29.720 29.700 0.003 0.000 0.745 115 E HN 0.345 nan 8.360 nan 0.000 0.458 116 M N -0.775 118.766 119.600 -0.098 0.000 2.428 116 M HA 0.188 4.685 4.480 0.028 0.000 0.239 116 M C 0.944 177.123 176.300 -0.202 0.000 1.121 116 M CA 0.588 55.806 55.300 -0.137 0.000 1.019 116 M CB 1.124 33.636 32.600 -0.146 0.000 1.485 116 M HN 0.269 nan 8.290 nan 0.000 0.484 117 G N 2.121 110.802 108.800 -0.198 0.000 2.221 117 G HA2 -0.209 3.768 3.960 0.028 0.000 0.265 117 G HA3 -0.209 3.768 3.960 0.028 0.000 0.265 117 G C -0.053 174.690 174.900 -0.263 0.000 1.041 117 G CA 0.009 44.997 45.100 -0.186 0.000 0.807 117 G HN 0.340 nan 8.290 nan 0.000 0.502 118 R N -0.739 119.506 120.500 -0.425 0.000 3.055 118 R HA 0.805 5.162 4.340 0.028 0.000 0.231 118 R C -0.151 175.946 176.300 -0.337 0.000 1.443 118 R CA -0.807 54.977 56.100 -0.528 0.000 1.063 118 R CB 0.605 30.118 30.300 -1.313 0.000 1.514 118 R HN 0.270 nan 8.270 nan 0.000 0.510 119 E N 0.402 120.493 120.200 -0.182 0.000 2.312 119 E HA 0.435 4.802 4.350 0.028 0.000 0.267 119 E C -0.925 175.753 176.600 0.130 0.000 0.894 119 E CA -0.942 55.429 56.400 -0.049 0.000 0.773 119 E CB 2.730 32.389 29.700 -0.069 0.000 1.241 119 E HN 0.109 nan 8.360 nan 0.000 0.432 120 V N 2.638 122.576 119.914 0.041 0.000 2.459 120 V HA 0.392 4.529 4.120 0.028 0.000 0.295 120 V C -0.743 175.316 176.094 -0.059 0.000 1.029 120 V CA -0.624 61.729 62.300 0.089 0.000 0.874 120 V CB 0.759 32.611 31.823 0.049 0.000 0.985 120 V HN 0.471 nan 8.190 nan 0.000 0.438 121 F N 4.627 124.553 119.950 -0.040 0.000 2.415 121 F HA 0.559 5.102 4.527 0.028 0.000 0.348 121 F C -0.075 175.665 175.800 -0.100 0.000 1.119 121 F CA -0.616 57.338 58.000 -0.076 0.000 1.069 121 F CB 1.699 40.687 39.000 -0.020 0.000 1.124 121 F HN 0.302 nan 8.300 nan 0.000 0.472 122 L N 5.464 126.654 121.223 -0.055 0.000 2.276 122 L HA 0.467 4.824 4.340 0.028 0.000 0.286 122 L C -0.952 175.989 176.870 0.117 0.000 1.061 122 L CA -0.620 54.218 54.840 -0.004 0.000 0.807 122 L CB 0.839 42.838 42.059 -0.100 0.000 1.177 122 L HN 0.525 nan 8.230 nan 0.000 0.429 123 L N 4.969 126.256 121.223 0.106 0.000 2.283 123 L HA 0.315 4.672 4.340 0.028 0.000 0.287 123 L C 1.226 178.199 176.870 0.172 0.000 1.073 123 L CA 0.739 55.641 54.840 0.102 0.000 0.822 123 L CB 0.768 42.799 42.059 -0.046 0.000 1.186 123 L HN 0.912 nan 8.230 nan 0.000 0.436 124 T N 0.845 115.514 114.554 0.191 0.000 3.051 124 T HA 0.205 4.572 4.350 0.028 0.000 0.255 124 T C 0.581 175.379 174.700 0.165 0.000 1.085 124 T CA 0.375 62.590 62.100 0.192 0.000 1.109 124 T CB 0.088 69.066 68.868 0.183 0.000 0.921 124 T HN 0.633 nan 8.240 nan 0.000 0.488 125 E N -0.724 119.565 120.200 0.147 0.000 2.416 125 E HA 0.555 4.921 4.350 0.028 0.000 0.280 125 E C -1.865 174.813 176.600 0.131 0.000 1.055 125 E CA -0.831 55.647 56.400 0.129 0.000 0.825 125 E CB 1.858 31.607 29.700 0.082 0.000 1.312 125 E HN 0.222 nan 8.360 nan 0.000 0.452 126 M N 0.697 120.379 119.600 0.138 0.000 2.690 126 M HA 0.386 4.883 4.480 0.028 0.000 0.302 126 M C -0.091 176.276 176.300 0.112 0.000 1.234 126 M CA -0.650 54.757 55.300 0.178 0.000 0.853 126 M CB 2.261 35.067 32.600 0.342 0.000 1.748 126 M HN 0.381 nan 8.290 nan 0.000 0.469 127 S N -1.189 114.599 115.700 0.147 0.000 2.603 127 S HA 0.105 4.592 4.470 0.028 0.000 0.232 127 S C -0.016 174.613 174.600 0.050 0.000 1.016 127 S CA -0.493 57.743 58.200 0.060 0.000 0.976 127 S CB -0.209 63.023 63.200 0.053 0.000 0.921 127 S HN 0.689 nan 8.310 nan 0.000 0.516 128 H N 0.642 119.724 119.070 0.021 0.000 2.679 128 H HA 0.261 4.834 4.556 0.027 0.000 0.369 128 H C -2.430 172.903 175.328 0.008 0.000 1.178 128 H CA -1.566 54.491 56.048 0.015 0.000 1.419 128 H CB -0.391 29.384 29.762 0.022 0.000 1.458 128 H HN -0.152 nan 8.280 nan 0.000 0.605 129 P HA -0.133 nan 4.420 nan 0.000 0.216 129 P C 1.729 178.909 177.300 -0.199 0.000 1.154 129 P CA 2.377 65.410 63.100 -0.112 0.000 0.865 129 P CB -0.367 31.316 31.700 -0.029 0.000 0.789 130 G N -0.311 108.371 108.800 -0.198 0.000 2.498 130 G HA2 -0.198 3.779 3.960 0.028 0.000 0.219 130 G HA3 -0.198 3.779 3.960 0.028 0.000 0.219 130 G C 1.542 176.273 174.900 -0.283 0.000 1.119 130 G CA 0.678 45.688 45.100 -0.151 0.000 0.766 130 G HN 0.352 nan 8.290 nan 0.000 0.552 131 A N 0.750 123.190 122.820 -0.633 0.000 2.070 131 A HA 0.012 4.349 4.320 0.028 0.000 0.220 131 A C 2.158 179.637 177.584 -0.176 0.000 1.159 131 A CA 1.520 53.327 52.037 -0.383 0.000 0.656 131 A CB -0.158 18.594 19.000 -0.413 0.000 0.800 131 A HN 0.319 nan 8.150 nan 0.000 0.453 132 E N -0.651 119.438 120.200 -0.186 0.000 2.204 132 E HA -0.190 4.176 4.350 0.028 0.000 0.194 132 E C 1.846 178.337 176.600 -0.182 0.000 0.989 132 E CA 1.017 57.331 56.400 -0.144 0.000 0.824 132 E CB -0.405 29.216 29.700 -0.131 0.000 0.756 132 E HN 0.795 nan 8.360 nan 0.000 0.477 133 M N -1.012 118.438 119.600 -0.250 0.000 2.086 133 M HA -0.164 4.333 4.480 0.028 0.000 0.261 133 M C 0.975 176.844 176.300 -0.719 0.000 1.067 133 M CA 1.843 56.825 55.300 -0.531 0.000 1.116 133 M CB 0.140 32.362 32.600 -0.630 0.000 1.348 133 M HN 0.060 nan 8.290 nan 0.000 0.407 134 F N -2.715 117.208 119.950 -0.044 0.000 2.767 134 F HA 0.233 4.776 4.527 0.027 0.000 0.329 134 F C 1.576 177.367 175.800 -0.015 0.000 0.912 134 F CA -0.362 57.620 58.000 -0.029 0.000 1.115 134 F CB 0.102 39.075 39.000 -0.045 0.000 0.936 134 F HN -0.110 nan 8.300 nan 0.000 0.624 135 I N 0.337 121.006 120.570 0.165 0.000 2.252 135 I HA -0.237 3.949 4.170 0.028 0.000 0.245 135 I C 2.282 178.450 176.117 0.086 0.000 1.102 135 I CA 1.352 62.726 61.300 0.122 0.000 1.385 135 I CB -0.244 37.822 38.000 0.109 0.000 1.064 135 I HN 0.151 nan 8.210 nan 0.000 0.414 136 Q N 0.785 120.605 119.800 0.034 0.000 2.096 136 Q HA -0.138 4.218 4.340 0.028 0.000 0.204 136 Q C 2.190 178.207 176.000 0.028 0.000 0.982 136 Q CA 1.932 57.744 55.803 0.015 0.000 0.850 136 Q CB -0.644 28.079 28.738 -0.025 0.000 0.901 136 Q HN 0.540 nan 8.270 nan 0.000 0.422 137 G N -1.023 107.798 108.800 0.034 0.000 2.559 137 G HA2 -0.039 3.937 3.960 0.028 0.000 0.216 137 G HA3 -0.039 3.937 3.960 0.028 0.000 0.216 137 G C 1.075 176.014 174.900 0.065 0.000 1.126 137 G CA 0.722 45.847 45.100 0.041 0.000 0.778 137 G HN 0.409 nan 8.290 nan 0.000 0.543 138 A N 0.015 122.889 122.820 0.091 0.000 2.303 138 A HA 0.704 5.040 4.320 0.028 0.000 0.217 138 A C 2.443 180.086 177.584 0.098 0.000 1.205 138 A CA 1.183 53.282 52.037 0.104 0.000 0.875 138 A CB -0.088 18.997 19.000 0.142 0.000 0.910 138 A HN 0.444 nan 8.150 nan 0.000 0.501 139 A N 1.038 123.909 122.820 0.086 0.000 1.873 139 A HA -0.231 4.105 4.320 0.028 0.000 0.218 139 A C 1.694 179.317 177.584 0.065 0.000 1.193 139 A CA 2.116 54.203 52.037 0.083 0.000 0.629 139 A CB -0.589 18.448 19.000 0.062 0.000 0.826 139 A HN 0.398 nan 8.150 nan 0.000 0.447 140 D N -0.952 119.472 120.400 0.040 0.000 2.144 140 D HA -0.137 4.520 4.640 0.028 0.000 0.199 140 D C 1.901 178.222 176.300 0.036 0.000 0.984 140 D CA 1.488 55.502 54.000 0.023 0.000 0.834 140 D CB -0.338 40.466 40.800 0.008 0.000 0.955 140 D HN 0.751 nan 8.370 nan 0.000 0.465 141 E N 0.073 120.302 120.200 0.049 0.000 2.106 141 E HA -0.098 4.268 4.350 0.028 0.000 0.192 141 E C 2.187 178.830 176.600 0.071 0.000 0.984 141 E CA 0.436 56.868 56.400 0.053 0.000 0.806 141 E CB -0.019 29.714 29.700 0.054 0.000 0.750 141 E HN 0.226 nan 8.360 nan 0.000 0.458 142 I N 0.803 121.428 120.570 0.093 0.000 2.252 142 I HA -0.240 3.946 4.170 0.028 0.000 0.245 142 I C 2.516 178.715 176.117 0.136 0.000 1.102 142 I CA 0.953 62.324 61.300 0.118 0.000 1.385 142 I CB -0.274 37.817 38.000 0.153 0.000 1.064 142 I HN 0.190 nan 8.210 nan 0.000 0.414 143 A N 0.675 123.567 122.820 0.120 0.000 1.902 143 A HA -0.258 4.078 4.320 0.028 0.000 0.217 143 A C 2.314 179.957 177.584 0.099 0.000 1.181 143 A CA 1.846 53.956 52.037 0.121 0.000 0.623 143 A CB -0.504 18.502 19.000 0.011 0.000 0.818 143 A HN 0.275 nan 8.150 nan 0.000 0.443 144 R N -0.294 120.241 120.500 0.060 0.000 2.092 144 R HA -0.047 4.310 4.340 0.028 0.000 0.231 144 R C 2.113 178.456 176.300 0.072 0.000 1.119 144 R CA 1.974 58.103 56.100 0.049 0.000 0.970 144 R CB -0.672 29.647 30.300 0.031 0.000 0.864 144 R HN 0.607 nan 8.270 nan 0.000 0.440 145 M N -0.780 118.868 119.600 0.080 0.000 2.108 145 M HA -0.079 4.417 4.480 0.028 0.000 0.261 145 M C 1.858 178.214 176.300 0.094 0.000 1.066 145 M CA 2.304 57.649 55.300 0.074 0.000 1.107 145 M CB -0.520 32.120 32.600 0.066 0.000 1.356 145 M HN 0.295 nan 8.290 nan 0.000 0.406 146 G N -0.285 108.606 108.800 0.152 0.000 2.421 146 G HA2 -0.177 3.799 3.960 0.028 0.000 0.216 146 G HA3 -0.177 3.799 3.960 0.028 0.000 0.216 146 G C 1.324 176.345 174.900 0.202 0.000 1.171 146 G CA 1.062 46.272 45.100 0.183 0.000 0.775 146 G HN 0.406 nan 8.290 nan 0.000 0.543 147 V N 1.505 121.556 119.914 0.227 0.000 2.332 147 V HA -0.165 3.972 4.120 0.028 0.000 0.248 147 V C 2.474 178.625 176.094 0.095 0.000 1.055 147 V CA 2.169 64.568 62.300 0.164 0.000 1.038 147 V CB -0.431 31.441 31.823 0.081 0.000 0.651 147 V HN 0.272 nan 8.190 nan 0.000 0.450 148 D N -0.260 120.184 120.400 0.074 0.000 2.263 148 D HA -0.075 4.581 4.640 0.028 0.000 0.208 148 D C 1.493 177.817 176.300 0.040 0.000 0.971 148 D CA 0.934 54.962 54.000 0.048 0.000 0.867 148 D CB 0.005 40.829 40.800 0.039 0.000 0.929 148 D HN 0.321 nan 8.370 nan 0.000 0.492 149 L N -0.970 120.280 121.223 0.045 0.000 2.667 149 L HA 0.301 4.657 4.340 0.028 0.000 0.232 149 L C 1.507 178.389 176.870 0.021 0.000 1.138 149 L CA 0.229 55.085 54.840 0.027 0.000 0.921 149 L CB 0.177 42.248 42.059 0.020 0.000 1.180 149 L HN 0.083 nan 8.230 nan 0.000 0.487 150 G N -0.609 108.213 108.800 0.036 0.000 2.143 150 G HA2 -0.252 3.725 3.960 0.028 0.000 0.248 150 G HA3 -0.252 3.725 3.960 0.028 0.000 0.248 150 G C 0.366 175.271 174.900 0.008 0.000 0.991 150 G CA 0.170 45.286 45.100 0.027 0.000 0.689 150 G HN 0.106 nan 8.290 nan 0.000 0.522 151 V N 0.648 120.562 119.914 -0.000 0.000 2.673 151 V HA 0.241 4.378 4.120 0.028 0.000 0.303 151 V C 1.295 177.336 176.094 -0.088 0.000 1.046 151 V CA 0.717 62.940 62.300 -0.129 0.000 1.126 151 V CB 1.414 33.073 31.823 -0.273 0.000 0.934 151 V HN 0.262 nan 8.190 nan 0.000 0.487 152 K N 2.747 123.045 120.400 -0.169 0.000 2.402 152 K HA 0.306 4.643 4.320 0.028 0.000 0.204 152 K C -0.091 176.454 176.600 -0.092 0.000 1.056 152 K CA 0.060 56.326 56.287 -0.034 0.000 1.069 152 K CB 0.394 32.867 32.500 -0.044 0.000 0.888 152 K HN 0.617 nan 8.250 nan 0.000 0.546 153 N N 0.419 118.845 118.700 -0.457 0.000 2.310 153 N HA 0.295 5.051 4.740 0.028 0.000 0.292 153 N C -1.347 173.783 175.510 -0.633 0.000 1.049 153 N CA -0.390 52.326 53.050 -0.556 0.000 0.849 153 N CB 1.712 39.405 38.487 -1.324 0.000 1.532 153 N HN -0.149 nan 8.380 nan 0.000 0.479 154 Y N -0.332 119.985 120.300 0.027 0.000 2.524 154 Y HA 0.457 5.024 4.550 0.027 0.000 0.347 154 Y C -0.165 175.897 175.900 0.270 0.000 1.005 154 Y CA -0.899 57.293 58.100 0.153 0.000 1.025 154 Y CB 1.864 40.367 38.460 0.071 0.000 1.275 154 Y HN 0.097 nan 8.280 nan 0.000 0.460 155 V N 2.372 122.501 119.914 0.358 0.000 2.409 155 V HA 0.813 4.949 4.120 0.028 0.000 0.291 155 V C 0.238 176.428 176.094 0.160 0.000 1.020 155 V CA -0.508 61.920 62.300 0.213 0.000 0.848 155 V CB 1.149 33.043 31.823 0.118 0.000 0.990 155 V HN 0.964 nan 8.190 nan 0.000 0.430 156 G N 4.904 113.769 108.800 0.108 0.000 2.887 156 G HA2 0.745 4.721 3.960 0.028 0.000 0.277 156 G HA3 0.745 4.721 3.960 0.028 0.000 0.277 156 G C -2.999 171.932 174.900 0.052 0.000 1.346 156 G CA -1.778 43.368 45.100 0.075 0.000 1.058 156 G HN 0.539 nan 8.290 nan 0.000 0.535 157 P HA 0.157 nan 4.420 nan 0.000 0.270 157 P C 0.177 177.490 177.300 0.021 0.000 1.223 157 P CA -0.038 63.078 63.100 0.027 0.000 0.785 157 P CB 0.973 32.677 31.700 0.007 0.000 0.923 158 S N -1.639 114.074 115.700 0.022 0.000 2.668 158 S HA 0.331 4.818 4.470 0.028 0.000 0.244 158 S C 0.288 174.895 174.600 0.012 0.000 1.140 158 S CA -0.248 57.962 58.200 0.018 0.000 1.134 158 S CB -0.556 62.657 63.200 0.022 0.000 0.954 158 S HN 0.375 nan 8.310 nan 0.000 0.490 159 T N 0.807 115.364 114.554 0.005 0.000 3.200 159 T HA 0.267 4.633 4.350 0.028 0.000 0.259 159 T C -0.020 174.675 174.700 -0.007 0.000 0.855 159 T CA -0.268 61.831 62.100 -0.000 0.000 0.865 159 T CB 0.424 69.292 68.868 -0.001 0.000 1.270 159 T HN 0.329 nan 8.240 nan 0.000 0.563 160 R N 1.621 122.112 120.500 -0.015 0.000 2.388 160 R HA 0.387 4.744 4.340 0.028 0.000 0.314 160 R C -2.490 173.782 176.300 -0.046 0.000 0.959 160 R CA -1.947 54.136 56.100 -0.027 0.000 0.851 160 R CB 1.817 32.096 30.300 -0.035 0.000 1.168 160 R HN -0.021 nan 8.270 nan 0.000 0.472 161 P HA -0.277 nan 4.420 nan 0.000 0.215 161 P C 1.171 178.353 177.300 -0.197 0.000 1.157 161 P CA 1.254 64.318 63.100 -0.060 0.000 0.874 161 P CB 0.284 31.994 31.700 0.015 0.000 0.790 162 E N -0.066 120.044 120.200 -0.150 0.000 2.267 162 E HA -0.216 4.150 4.350 0.028 0.000 0.197 162 E C 1.666 178.146 176.600 -0.200 0.000 0.998 162 E CA 1.209 57.500 56.400 -0.183 0.000 0.830 162 E CB -0.677 28.962 29.700 -0.102 0.000 0.751 162 E HN 0.226 nan 8.360 nan 0.000 0.491 163 R N 0.465 120.869 120.500 -0.160 0.000 2.093 163 R HA 0.143 4.500 4.340 0.028 0.000 0.224 163 R C 2.694 178.885 176.300 -0.181 0.000 1.101 163 R CA 0.568 56.589 56.100 -0.132 0.000 0.979 163 R CB -0.625 29.628 30.300 -0.078 0.000 0.877 163 R HN 0.291 nan 8.270 nan 0.000 0.441 164 L N 1.103 122.180 121.223 -0.243 0.000 2.017 164 L HA -0.166 4.191 4.340 0.028 0.000 0.208 164 L C 2.591 179.165 176.870 -0.495 0.000 1.073 164 L CA 1.752 56.422 54.840 -0.283 0.000 0.745 164 L CB -0.621 41.308 42.059 -0.216 0.000 0.894 164 L HN 0.234 nan 8.230 nan 0.000 0.432 165 S N -0.265 114.886 115.700 -0.914 0.000 2.402 165 S HA -0.225 4.262 4.470 0.028 0.000 0.229 165 S C 2.058 176.460 174.600 -0.331 0.000 1.021 165 S CA 0.981 58.654 58.200 -0.879 0.000 0.974 165 S CB -0.326 62.336 63.200 -0.897 0.000 0.800 165 S HN 0.259 nan 8.310 nan 0.000 0.484 166 R N 1.316 121.659 120.500 -0.262 0.000 2.066 166 R HA 0.128 4.484 4.340 0.028 0.000 0.232 166 R C 2.192 178.417 176.300 -0.126 0.000 1.131 166 R CA 1.361 57.372 56.100 -0.150 0.000 0.955 166 R CB -1.330 28.899 30.300 -0.118 0.000 0.851 166 R HN 0.461 nan 8.270 nan 0.000 0.432 167 L N 0.661 121.802 121.223 -0.136 0.000 2.046 167 L HA -0.035 4.321 4.340 0.028 0.000 0.208 167 L C 2.262 179.046 176.870 -0.143 0.000 1.077 167 L CA 1.960 56.724 54.840 -0.127 0.000 0.747 167 L CB -0.774 41.223 42.059 -0.104 0.000 0.896 167 L HN 0.157 nan 8.230 nan 0.000 0.432 168 R N 0.292 120.727 120.500 -0.108 0.000 2.096 168 R HA -0.205 4.151 4.340 0.028 0.000 0.235 168 R C 2.271 178.542 176.300 -0.048 0.000 1.127 168 R CA 2.006 58.078 56.100 -0.047 0.000 0.968 168 R CB -0.711 29.640 30.300 0.086 0.000 0.861 168 R HN 0.659 nan 8.270 nan 0.000 0.440 169 E N -0.168 120.000 120.200 -0.054 0.000 2.077 169 E HA -0.189 4.177 4.350 0.028 0.000 0.193 169 E C 1.912 178.479 176.600 -0.055 0.000 0.989 169 E CA 1.736 58.112 56.400 -0.039 0.000 0.800 169 E CB -0.151 29.524 29.700 -0.042 0.000 0.746 169 E HN 0.470 nan 8.360 nan 0.000 0.452 170 I N 1.513 122.033 120.570 -0.083 0.000 2.252 170 I HA -0.238 3.949 4.170 0.028 0.000 0.245 170 I C 2.591 178.636 176.117 -0.120 0.000 1.102 170 I CA 1.048 62.295 61.300 -0.088 0.000 1.385 170 I CB -0.291 37.653 38.000 -0.093 0.000 1.064 170 I HN 0.304 nan 8.210 nan 0.000 0.414 171 I N -1.247 119.201 120.570 -0.203 0.000 3.251 171 I HA 0.344 4.531 4.170 0.028 0.000 0.277 171 I C 0.991 177.038 176.117 -0.117 0.000 1.268 171 I CA 0.372 61.511 61.300 -0.270 0.000 1.449 171 I CB -0.648 36.964 38.000 -0.647 0.000 1.083 171 I HN 0.233 nan 8.210 nan 0.000 0.464 172 G N 1.528 110.287 108.800 -0.068 0.000 2.707 172 G HA2 -0.183 3.794 3.960 0.028 0.000 0.686 172 G HA3 -0.183 3.794 3.960 0.028 0.000 0.686 172 G C -0.094 174.806 174.900 0.001 0.000 1.315 172 G CA -0.189 44.901 45.100 -0.018 0.000 0.832 172 G HN 0.223 nan 8.290 nan 0.000 0.573 173 Q N -0.380 119.431 119.800 0.019 0.000 2.472 173 Q HA 0.044 4.401 4.340 0.028 0.000 0.208 173 Q C 1.403 177.430 176.000 0.045 0.000 0.958 173 Q CA 1.487 57.310 55.803 0.032 0.000 0.932 173 Q CB 0.226 28.981 28.738 0.029 0.000 1.007 173 Q HN 0.662 nan 8.270 nan 0.000 0.508 174 D N -0.585 119.845 120.400 0.051 0.000 2.423 174 D HA 0.061 4.718 4.640 0.028 0.000 0.212 174 D C 0.307 176.673 176.300 0.109 0.000 1.060 174 D CA 0.126 54.169 54.000 0.070 0.000 0.872 174 D CB 0.406 41.238 40.800 0.054 0.000 1.012 174 D HN -0.091 nan 8.370 nan 0.000 0.503 175 S N 0.635 116.405 115.700 0.117 0.000 2.576 175 S HA 0.087 4.573 4.470 0.028 0.000 0.272 175 S C -0.137 174.612 174.600 0.248 0.000 1.352 175 S CA -0.375 57.941 58.200 0.194 0.000 1.021 175 S CB 0.532 63.886 63.200 0.257 0.000 0.887 175 S HN 0.061 nan 8.310 nan 0.000 0.542 176 F N 2.560 122.572 119.950 0.103 0.000 2.410 176 F HA 0.553 5.096 4.527 0.026 0.000 0.348 176 F C -0.452 175.462 175.800 0.191 0.000 1.106 176 F CA -0.887 57.173 58.000 0.100 0.000 1.163 176 F CB 0.616 39.627 39.000 0.020 0.000 1.129 176 F HN 0.303 nan 8.300 nan 0.000 0.516 177 L N 8.546 129.582 121.223 -0.311 0.000 2.409 177 L HA 0.604 4.960 4.340 0.028 0.000 0.272 177 L C -1.140 175.551 176.870 -0.298 0.000 0.980 177 L CA -0.698 54.063 54.840 -0.131 0.000 0.826 177 L CB 1.466 43.502 42.059 -0.037 0.000 1.268 177 L HN 0.549 nan 8.230 nan 0.000 0.407 178 I N 1.063 121.582 120.570 -0.084 0.000 2.603 178 I HA 0.838 5.024 4.170 0.028 0.000 0.300 178 I C -0.715 175.396 176.117 -0.010 0.000 1.017 178 I CA -0.498 60.751 61.300 -0.085 0.000 1.098 178 I CB 2.159 40.141 38.000 -0.031 0.000 1.279 178 I HN 0.625 nan 8.210 nan 0.000 0.437 179 S N 5.145 120.834 115.700 -0.018 0.000 2.571 179 S HA 0.678 5.164 4.470 0.028 0.000 0.284 179 S C -2.844 171.756 174.600 0.000 0.000 1.128 179 S CA -1.329 56.873 58.200 0.004 0.000 0.970 179 S CB 1.917 65.125 63.200 0.013 0.000 1.039 179 S HN 0.529 nan 8.310 nan 0.000 0.485 180 P HA 0.559 nan 4.420 nan 0.000 0.276 180 P C 0.267 177.569 177.300 0.004 0.000 1.230 180 P CA 0.708 63.810 63.100 0.002 0.000 0.776 180 P CB 0.751 32.456 31.700 0.009 0.000 0.888 192 T N 2.589 117.183 114.554 0.067 0.000 2.759 192 T HA 0.078 4.445 4.350 0.028 0.000 0.269 192 T C 1.886 176.623 174.700 0.062 0.000 1.042 192 T CA 1.750 63.915 62.100 0.107 0.000 1.140 192 T CB -0.319 68.585 68.868 0.061 0.000 0.864 192 T HN 0.162 nan 8.240 nan 0.000 0.455 193 L N 0.642 121.862 121.223 -0.005 0.000 2.675 193 L HA 0.092 4.449 4.340 0.028 0.000 0.238 193 L C 2.415 179.215 176.870 -0.117 0.000 1.155 193 L CA 0.485 55.302 54.840 -0.039 0.000 0.881 193 L CB -0.342 41.700 42.059 -0.027 0.000 1.008 193 L HN 0.142 nan 8.230 nan 0.000 0.443 194 R N -1.077 119.280 120.500 -0.237 0.000 2.246 194 R HA 0.059 4.415 4.340 0.028 0.000 0.199 194 R C 1.323 177.207 176.300 -0.692 0.000 0.984 194 R CA 0.926 56.725 56.100 -0.502 0.000 1.015 194 R CB 0.186 30.054 30.300 -0.719 0.000 0.930 194 R HN 0.329 nan 8.270 nan 0.000 0.475 195 F N -0.334 119.602 119.950 -0.023 0.000 2.549 195 F HA 0.340 4.884 4.527 0.028 0.000 0.275 195 F C 1.084 176.855 175.800 -0.048 0.000 0.990 195 F CA -0.551 57.430 58.000 -0.032 0.000 1.274 195 F CB 0.029 39.010 39.000 -0.032 0.000 1.064 195 F HN -0.165 nan 8.300 nan 0.000 0.715 196 A N 0.462 123.353 122.820 0.119 0.000 2.302 196 A HA 0.260 4.597 4.320 0.028 0.000 0.285 196 A C 0.469 178.015 177.584 -0.064 0.000 1.105 196 A CA -0.302 51.735 52.037 0.000 0.000 0.816 196 A CB 0.177 19.177 19.000 -0.001 0.000 1.067 196 A HN 0.267 nan 8.150 nan 0.000 0.489 197 D N 0.002 120.291 120.400 -0.185 0.000 2.327 197 D HA 0.329 4.986 4.640 0.028 0.000 0.205 197 D C 0.479 176.727 176.300 -0.087 0.000 0.989 197 D CA 1.537 55.445 54.000 -0.154 0.000 0.873 197 D CB 0.463 41.086 40.800 -0.295 0.000 0.955 197 D HN 0.693 nan 8.370 nan 0.000 0.515 198 A N 0.617 123.352 122.820 -0.143 0.000 2.604 198 A HA 0.583 4.920 4.320 0.028 0.000 0.295 198 A C -1.049 176.517 177.584 -0.031 0.000 1.067 198 A CA -0.831 51.193 52.037 -0.023 0.000 0.683 198 A CB 1.056 20.104 19.000 0.080 0.000 1.281 198 A HN 0.091 nan 8.150 nan 0.000 0.407 199 I N -1.002 119.569 120.570 0.002 0.000 2.648 199 I HA 0.799 4.986 4.170 0.028 0.000 0.304 199 I C -0.866 175.253 176.117 0.003 0.000 1.009 199 I CA -0.998 60.301 61.300 -0.002 0.000 1.114 199 I CB 1.692 39.693 38.000 0.001 0.000 1.293 199 I HN 0.470 nan 8.210 nan 0.000 0.449 200 I N 5.013 125.580 120.570 -0.005 0.000 2.354 200 I HA 0.503 4.689 4.170 0.028 0.000 0.292 200 I C -0.715 175.400 176.117 -0.003 0.000 0.989 200 I CA -0.881 60.415 61.300 -0.006 0.000 1.188 200 I CB 1.853 39.841 38.000 -0.020 0.000 1.342 200 I HN 0.330 nan 8.210 nan 0.000 0.457 201 V N 5.236 125.152 119.914 0.003 0.000 2.638 201 V HA 0.639 4.776 4.120 0.028 0.000 0.306 201 V C 0.446 176.547 176.094 0.012 0.000 1.052 201 V CA -0.254 62.040 62.300 -0.010 0.000 0.885 201 V CB 1.499 33.308 31.823 -0.025 0.000 0.999 201 V HN 0.975 nan 8.190 nan 0.000 0.424 202 G N 2.851 111.640 108.800 -0.017 0.000 2.487 202 G HA2 0.141 4.118 3.960 0.028 0.000 0.212 202 G HA3 0.141 4.118 3.960 0.028 0.000 0.212 202 G C 1.044 175.645 174.900 -0.497 0.000 1.988 202 G CA -0.151 44.966 45.100 0.029 0.000 0.724 202 G HN 0.524 nan 8.290 nan 0.000 0.755 203 R N 0.634 120.657 120.500 -0.795 0.000 2.119 203 R HA -0.106 4.250 4.340 0.028 0.000 0.246 203 R C 2.787 178.757 176.300 -0.550 0.000 1.146 203 R CA 1.795 57.284 56.100 -1.019 0.000 0.962 203 R CB -0.426 29.595 30.300 -0.465 0.000 0.863 203 R HN 0.311 nan 8.270 nan 0.000 0.442 204 S N 0.155 115.670 115.700 -0.308 0.000 2.440 204 S HA -0.084 4.403 4.470 0.028 0.000 0.238 204 S C 1.746 176.245 174.600 -0.168 0.000 1.010 204 S CA 0.957 59.045 58.200 -0.187 0.000 0.972 204 S CB -0.056 63.070 63.200 -0.123 0.000 0.774 204 S HN 0.265 nan 8.310 nan 0.000 0.501 205 I N -0.302 120.151 120.570 -0.195 0.000 2.900 205 I HA -0.001 4.186 4.170 0.028 0.000 0.251 205 I C 2.095 178.184 176.117 -0.046 0.000 1.102 205 I CA 0.454 61.697 61.300 -0.095 0.000 1.457 205 I CB -0.362 37.621 38.000 -0.028 0.000 1.285 205 I HN 0.348 nan 8.210 nan 0.000 0.459 206 Y N 0.923 121.221 120.300 -0.003 0.000 2.509 206 Y HA 0.108 4.674 4.550 0.026 0.000 0.293 206 Y C 1.747 177.652 175.900 0.008 0.000 1.133 206 Y CA 0.829 58.933 58.100 0.007 0.000 1.283 206 Y CB -0.875 37.595 38.460 0.015 0.000 1.001 206 Y HN 0.055 nan 8.280 nan 0.000 0.555 207 L N 0.464 121.634 121.223 -0.089 0.000 2.585 207 L HA 0.434 4.790 4.340 0.028 0.000 0.226 207 L C 1.350 178.208 176.870 -0.019 0.000 1.113 207 L CA -0.129 54.707 54.840 -0.007 0.000 0.876 207 L CB -0.307 41.694 42.059 -0.096 0.000 1.072 207 L HN 0.271 nan 8.230 nan 0.000 0.468 208 A N 0.129 122.925 122.820 -0.040 0.000 2.445 208 A HA -0.008 4.329 4.320 0.028 0.000 0.242 208 A C 0.633 178.216 177.584 -0.001 0.000 1.075 208 A CA -0.096 51.924 52.037 -0.030 0.000 0.777 208 A CB 0.221 19.196 19.000 -0.042 0.000 1.013 208 A HN 0.200 nan 8.150 nan 0.000 0.493 209 D N 0.091 120.490 120.400 -0.003 0.000 2.178 209 D HA -0.072 4.584 4.640 0.028 0.000 0.201 209 D C 0.389 176.696 176.300 0.012 0.000 0.980 209 D CA 1.581 55.586 54.000 0.007 0.000 0.842 209 D CB 0.152 40.954 40.800 0.003 0.000 0.948 209 D HN 0.472 nan 8.370 nan 0.000 0.472 210 N N -0.875 117.828 118.700 0.004 0.000 2.716 210 N HA 0.145 4.902 4.740 0.028 0.000 0.253 210 N C -2.277 173.235 175.510 0.003 0.000 1.170 210 N CA -1.746 51.310 53.050 0.010 0.000 0.807 210 N CB 1.418 39.908 38.487 0.006 0.000 1.183 210 N HN -0.223 nan 8.380 nan 0.000 0.524 211 P HA -0.138 nan 4.420 nan 0.000 0.216 211 P C 1.072 178.373 177.300 0.003 0.000 1.154 211 P CA 1.522 64.632 63.100 0.017 0.000 0.865 211 P CB 0.382 32.114 31.700 0.053 0.000 0.789 212 A N -0.194 122.657 122.820 0.050 0.000 1.908 212 A HA -0.154 4.182 4.320 0.028 0.000 0.218 212 A C 2.339 179.875 177.584 -0.080 0.000 1.181 212 A CA 2.266 54.367 52.037 0.106 0.000 0.627 212 A CB -1.636 17.492 19.000 0.212 0.000 0.818 212 A HN 0.205 nan 8.150 nan 0.000 0.445 213 A N -0.224 122.570 122.820 -0.044 0.000 1.902 213 A HA 0.161 4.498 4.320 0.028 0.000 0.217 213 A C 2.509 180.012 177.584 -0.135 0.000 1.181 213 A CA 2.119 54.110 52.037 -0.077 0.000 0.623 213 A CB -1.015 17.965 19.000 -0.033 0.000 0.818 213 A HN 1.063 nan 8.150 nan 0.000 0.443 214 A N -0.086 122.664 122.820 -0.117 0.000 1.877 214 A HA 0.140 4.477 4.320 0.028 0.000 0.216 214 A C 2.529 180.001 177.584 -0.187 0.000 1.186 214 A CA 2.229 54.193 52.037 -0.123 0.000 0.620 214 A CB -1.076 17.869 19.000 -0.091 0.000 0.822 214 A HN 1.054 nan 8.150 nan 0.000 0.443 215 A N -0.193 122.465 122.820 -0.269 0.000 1.877 215 A HA 0.171 4.508 4.320 0.028 0.000 0.216 215 A C 2.527 179.771 177.584 -0.567 0.000 1.186 215 A CA 2.149 53.957 52.037 -0.382 0.000 0.620 215 A CB -1.096 17.659 19.000 -0.409 0.000 0.822 215 A HN 1.105 nan 8.150 nan 0.000 0.443 216 A N -0.484 121.838 122.820 -0.829 0.000 1.933 216 A HA 0.098 4.435 4.320 0.028 0.000 0.218 216 A C 2.390 179.828 177.584 -0.243 0.000 1.175 216 A CA 1.985 53.663 52.037 -0.598 0.000 0.628 216 A CB -1.361 17.404 19.000 -0.391 0.000 0.814 216 A HN 0.730 nan 8.150 nan 0.000 0.444 217 G N 0.030 108.713 108.800 -0.195 0.000 2.421 217 G HA2 -0.149 3.828 3.960 0.028 0.000 0.216 217 G HA3 -0.149 3.828 3.960 0.028 0.000 0.216 217 G C 1.404 176.248 174.900 -0.094 0.000 1.171 217 G CA 1.090 46.123 45.100 -0.111 0.000 0.775 217 G HN 0.359 nan 8.290 nan 0.000 0.543 218 I N 1.059 121.561 120.570 -0.113 0.000 2.226 218 I HA -0.094 4.093 4.170 0.028 0.000 0.245 218 I C 2.814 178.895 176.117 -0.060 0.000 1.100 218 I CA 0.904 62.157 61.300 -0.079 0.000 1.374 218 I CB -0.924 37.028 38.000 -0.081 0.000 1.057 218 I HN 0.192 nan 8.210 nan 0.000 0.413 219 I N 0.710 121.235 120.570 -0.075 0.000 2.142 219 I HA -0.280 3.906 4.170 0.028 0.000 0.240 219 I C 2.418 178.528 176.117 -0.011 0.000 1.078 219 I CA 1.330 62.615 61.300 -0.025 0.000 1.343 219 I CB -0.436 37.566 38.000 0.005 0.000 1.046 219 I HN 0.253 nan 8.210 nan 0.000 0.405 220 E N 0.143 120.330 120.200 -0.021 0.000 2.171 220 E HA -0.243 4.124 4.350 0.028 0.000 0.197 220 E C 2.224 178.818 176.600 -0.010 0.000 0.997 220 E CA 1.488 57.884 56.400 -0.007 0.000 0.810 220 E CB -0.150 29.543 29.700 -0.012 0.000 0.738 220 E HN 0.330 nan 8.360 nan 0.000 0.467 221 S N 0.005 115.693 115.700 -0.019 0.000 2.406 221 S HA -0.039 4.448 4.470 0.028 0.000 0.228 221 S C 1.124 175.717 174.600 -0.011 0.000 1.020 221 S CA 0.159 58.349 58.200 -0.017 0.000 0.965 221 S CB -0.023 63.163 63.200 -0.023 0.000 0.798 221 S HN 0.066 nan 8.310 nan 0.000 0.488 222 I N 0.000 120.565 120.570 -0.008 0.000 2.984 222 I HA 0.000 4.187 4.170 0.028 0.000 0.288 222 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 222 I CB 0.000 38.003 38.000 0.006 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494