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 2r8x_1_G DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.890 176.870 0.033 0.000 1.165 8 L CA 0.000 54.854 54.840 0.024 0.000 0.813 8 L CB 0.000 42.074 42.059 0.025 0.000 0.961 9 A N 1.303 124.140 122.820 0.028 0.000 2.289 9 A HA 0.783 5.104 4.320 0.001 0.000 0.298 9 A C 0.487 178.093 177.584 0.036 0.000 1.208 9 A CA 0.366 52.423 52.037 0.033 0.000 0.845 9 A CB 0.199 19.212 19.000 0.022 0.000 1.125 9 A HN 1.853 nan 8.150 nan 0.000 0.517 10 T N -1.758 112.829 114.554 0.055 0.000 2.907 10 T HA 0.343 4.694 4.350 0.001 0.000 0.290 10 T C 0.924 175.641 174.700 0.029 0.000 1.066 10 T CA 0.001 62.141 62.100 0.067 0.000 1.012 10 T CB 0.713 69.665 68.868 0.141 0.000 1.184 10 T HN 1.365 nan 8.240 nan 0.000 0.522 11 C N -0.189 119.078 119.300 -0.056 0.000 2.511 11 C HA 0.291 4.752 4.460 0.001 0.000 0.277 11 C C 1.287 176.059 174.990 -0.364 0.000 1.451 11 C CA -0.348 58.532 59.018 -0.230 0.000 1.735 11 C CB -2.534 25.006 27.740 -0.333 0.000 1.704 11 C HN 0.800 nan 8.230 nan 0.000 0.571 12 Y N 1.542 121.874 120.300 0.053 0.000 2.481 12 Y HA 0.497 5.048 4.550 0.001 0.000 0.247 12 Y C 1.492 177.434 175.900 0.070 0.000 1.151 12 Y CA 0.609 58.749 58.100 0.068 0.000 1.238 12 Y CB 0.168 38.690 38.460 0.104 0.000 1.179 12 Y HN 0.584 nan 8.280 nan 0.000 0.524 13 G N 0.117 109.022 108.800 0.175 0.000 2.392 13 G HA2 -0.011 3.949 3.960 0.001 0.000 0.677 13 G HA3 -0.011 3.949 3.960 0.001 0.000 0.677 13 G C -3.253 171.727 174.900 0.133 0.000 1.334 13 G CA -1.587 43.592 45.100 0.131 0.000 0.961 13 G HN -0.224 nan 8.290 nan 0.000 0.616 14 P HA 0.442 nan 4.420 nan 0.000 0.268 14 P C 0.292 177.665 177.300 0.121 0.000 1.205 14 P CA -0.161 62.992 63.100 0.089 0.000 0.771 14 P CB 1.262 33.001 31.700 0.065 0.000 0.858 15 V N -0.241 119.732 119.914 0.099 0.000 2.864 15 V HA 0.717 4.837 4.120 0.001 0.000 0.314 15 V C 0.055 176.190 176.094 0.069 0.000 1.073 15 V CA -1.045 61.319 62.300 0.107 0.000 0.956 15 V CB 1.610 33.453 31.823 0.035 0.000 1.023 15 V HN 0.606 nan 8.190 nan 0.000 0.435 16 S N 2.640 118.386 115.700 0.078 0.000 2.579 16 S HA 0.491 4.962 4.470 0.001 0.000 0.275 16 S C 1.395 176.016 174.600 0.034 0.000 1.345 16 S CA 0.112 58.345 58.200 0.055 0.000 1.031 16 S CB 1.172 64.410 63.200 0.063 0.000 0.892 16 S HN 2.009 nan 8.310 nan 0.000 0.529 17 A N 1.381 124.217 122.820 0.028 0.000 2.024 17 A HA -0.112 4.209 4.320 0.001 0.000 0.220 17 A C 1.861 179.455 177.584 0.018 0.000 1.164 17 A CA 1.776 53.825 52.037 0.019 0.000 0.643 17 A CB -1.018 17.993 19.000 0.018 0.000 0.806 17 A HN 0.941 nan 8.150 nan 0.000 0.451 18 D N -0.383 120.033 120.400 0.025 0.000 2.117 18 D HA -0.097 4.543 4.640 0.001 0.000 0.198 18 D C 1.937 178.252 176.300 0.025 0.000 0.982 18 D CA 1.415 55.431 54.000 0.027 0.000 0.828 18 D CB -0.098 40.724 40.800 0.036 0.000 0.967 18 D HN 0.172 nan 8.370 nan 0.000 0.464 19 V N 0.515 120.445 119.914 0.027 0.000 2.358 19 V HA -0.217 3.903 4.120 0.001 0.000 0.246 19 V C 2.476 178.550 176.094 -0.033 0.000 1.047 19 V CA 1.538 63.841 62.300 0.006 0.000 1.035 19 V CB -0.429 31.401 31.823 0.012 0.000 0.658 19 V HN 0.201 nan 8.190 nan 0.000 0.452 20 M N 0.631 120.214 119.600 -0.028 0.000 2.117 20 M HA -0.088 4.393 4.480 0.001 0.000 0.262 20 M C 2.041 178.332 176.300 -0.016 0.000 1.065 20 M CA 2.122 57.404 55.300 -0.031 0.000 1.114 20 M CB -0.664 31.926 32.600 -0.016 0.000 1.361 20 M HN 0.279 nan 8.290 nan 0.000 0.408 21 A N -0.390 122.428 122.820 -0.003 0.000 1.898 21 A HA -0.191 4.130 4.320 0.001 0.000 0.216 21 A C 2.146 179.732 177.584 0.003 0.000 1.181 21 A CA 1.921 53.960 52.037 0.002 0.000 0.620 21 A CB -0.600 18.405 19.000 0.008 0.000 0.819 21 A HN 0.564 nan 8.150 nan 0.000 0.442 22 K N -0.213 120.190 120.400 0.005 0.000 2.057 22 K HA -0.029 4.291 4.320 0.001 0.000 0.207 22 K C 2.202 178.804 176.600 0.003 0.000 1.049 22 K CA 1.148 57.441 56.287 0.010 0.000 0.931 22 K CB -0.308 32.204 32.500 0.020 0.000 0.714 22 K HN 0.428 nan 8.250 nan 0.000 0.440 23 A N 1.402 124.214 122.820 -0.013 0.000 2.015 23 A HA -0.172 4.148 4.320 0.001 0.000 0.219 23 A C 2.047 179.624 177.584 -0.011 0.000 1.163 23 A CA 1.178 53.202 52.037 -0.022 0.000 0.646 23 A CB -0.269 18.698 19.000 -0.054 0.000 0.806 23 A HN 0.219 nan 8.150 nan 0.000 0.448 24 E N 0.597 120.792 120.200 -0.007 0.000 2.204 24 E HA -0.182 4.169 4.350 0.001 0.000 0.195 24 E C 0.801 177.402 176.600 0.001 0.000 0.990 24 E CA 1.307 57.706 56.400 -0.002 0.000 0.821 24 E CB -0.181 29.518 29.700 -0.001 0.000 0.750 24 E HN 0.690 nan 8.360 nan 0.000 0.477 25 N N -0.246 118.456 118.700 0.004 0.000 2.280 25 N HA 0.056 4.797 4.740 0.001 0.000 0.192 25 N C -0.194 175.321 175.510 0.009 0.000 1.109 25 N CA -0.104 52.950 53.050 0.007 0.000 0.855 25 N CB 0.459 38.951 38.487 0.009 0.000 0.974 25 N HN 0.047 nan 8.380 nan 0.000 0.482 26 I N 1.300 121.875 120.570 0.009 0.000 2.517 26 I HA 0.044 4.214 4.170 0.001 0.000 0.285 26 I C 1.155 177.278 176.117 0.010 0.000 1.106 26 I CA 0.440 61.748 61.300 0.014 0.000 1.402 26 I CB 0.800 38.809 38.000 0.015 0.000 1.399 26 I HN 0.150 nan 8.210 nan 0.000 0.535 27 R N 4.467 124.972 120.500 0.010 0.000 2.373 27 R HA 0.293 4.634 4.340 0.001 0.000 0.221 27 R C -0.407 175.893 176.300 0.001 0.000 0.893 27 R CA -0.147 55.955 56.100 0.003 0.000 1.049 27 R CB 0.653 30.951 30.300 -0.003 0.000 1.119 27 R HN 0.436 nan 8.270 nan 0.000 0.535 28 L N 0.897 122.125 121.223 0.009 0.000 2.464 28 L HA 0.463 4.804 4.340 0.001 0.000 0.266 28 L C -1.781 175.105 176.870 0.026 0.000 0.965 28 L CA -1.008 53.837 54.840 0.009 0.000 0.833 28 L CB 1.988 44.045 42.059 -0.004 0.000 1.296 28 L HN -0.151 nan 8.230 nan 0.000 0.405 29 L N 6.330 127.563 121.223 0.016 0.000 2.294 29 L HA 0.643 4.984 4.340 0.001 0.000 0.283 29 L C -1.077 175.781 176.870 -0.020 0.000 1.015 29 L CA -0.071 54.773 54.840 0.006 0.000 0.831 29 L CB 0.900 42.961 42.059 0.003 0.000 1.217 29 L HN 0.560 nan 8.230 nan 0.000 0.420 30 I N 5.912 126.445 120.570 -0.061 0.000 2.385 30 I HA 0.404 4.575 4.170 0.001 0.000 0.294 30 I C -0.619 175.244 176.117 -0.424 0.000 0.988 30 I CA -0.571 60.619 61.300 -0.183 0.000 1.265 30 I CB 1.292 39.213 38.000 -0.132 0.000 1.388 30 I HN 0.473 nan 8.210 nan 0.000 0.480 31 L N 4.563 125.584 121.223 -0.336 0.000 2.408 31 L HA 0.450 4.791 4.340 0.001 0.000 0.268 31 L C -0.632 176.103 176.870 -0.225 0.000 0.986 31 L CA -0.775 53.893 54.840 -0.287 0.000 0.820 31 L CB 2.141 44.145 42.059 -0.093 0.000 1.303 31 L HN 0.495 nan 8.230 nan 0.000 0.411 32 D N 0.698 120.994 120.400 -0.173 0.000 2.329 32 D HA 0.299 4.940 4.640 0.001 0.000 0.246 32 D C 0.425 176.755 176.300 0.050 0.000 1.111 32 D CA -0.290 53.714 54.000 0.006 0.000 0.941 32 D CB 1.945 42.804 40.800 0.099 0.000 1.169 32 D HN 0.177 nan 8.370 nan 0.000 0.441 33 V N 0.895 120.862 119.914 0.089 0.000 2.398 33 V HA 0.014 4.135 4.120 0.001 0.000 0.236 33 V C 0.297 176.437 176.094 0.077 0.000 1.054 33 V CA 0.722 63.096 62.300 0.123 0.000 1.060 33 V CB -0.348 31.575 31.823 0.166 0.000 0.707 33 V HN 0.590 nan 8.190 nan 0.000 0.480 34 D N 0.876 121.309 120.400 0.056 0.000 2.358 34 D HA 0.363 5.003 4.640 0.001 0.000 0.258 34 D C 1.091 177.409 176.300 0.030 0.000 1.223 34 D CA 1.349 55.362 54.000 0.023 0.000 0.886 34 D CB 0.935 41.748 40.800 0.021 0.000 1.120 34 D HN 0.568 nan 8.370 nan 0.000 0.482 35 G N 1.256 110.065 108.800 0.016 0.000 2.213 35 G HA2 -0.296 3.665 3.960 0.001 0.000 0.236 35 G HA3 -0.296 3.665 3.960 0.001 0.000 0.236 35 G C 0.842 175.763 174.900 0.034 0.000 0.991 35 G CA 0.245 45.360 45.100 0.025 0.000 0.629 35 G HN 0.475 nan 8.290 nan 0.000 0.517 36 V N 0.033 119.973 119.914 0.043 0.000 3.001 36 V HA 0.363 4.484 4.120 0.001 0.000 0.228 36 V C 2.363 178.493 176.094 0.060 0.000 1.204 36 V CA 1.289 63.619 62.300 0.050 0.000 1.247 36 V CB -0.085 31.769 31.823 0.051 0.000 1.093 36 V HN 0.202 nan 8.190 nan 0.000 0.504 37 L N 0.956 122.231 121.223 0.088 0.000 2.418 37 L HA 0.152 4.492 4.340 0.001 0.000 0.218 37 L C 1.110 178.025 176.870 0.075 0.000 1.125 37 L CA 0.709 55.641 54.840 0.153 0.000 0.835 37 L CB 0.075 42.315 42.059 0.301 0.000 0.953 37 L HN 0.515 nan 8.230 nan 0.000 0.454 38 S N -2.294 113.395 115.700 -0.018 0.000 2.745 38 S HA 0.249 4.720 4.470 0.001 0.000 0.306 38 S C 0.007 174.589 174.600 -0.031 0.000 1.137 38 S CA -0.498 57.646 58.200 -0.094 0.000 0.900 38 S CB 1.522 64.604 63.200 -0.197 0.000 1.176 38 S HN 0.168 nan 8.310 nan 0.000 0.520 39 D N -1.223 119.161 120.400 -0.027 0.000 2.370 39 D HA 0.278 4.919 4.640 0.001 0.000 0.230 39 D C 1.286 177.575 176.300 -0.019 0.000 1.143 39 D CA 0.396 54.390 54.000 -0.010 0.000 0.834 39 D CB -0.509 40.293 40.800 0.003 0.000 0.944 39 D HN 1.321 nan 8.370 nan 0.000 0.504 40 G N 0.049 108.832 108.800 -0.028 0.000 2.176 40 G HA2 -0.249 3.712 3.960 0.001 0.000 0.253 40 G HA3 -0.249 3.712 3.960 0.001 0.000 0.253 40 G C 0.059 174.926 174.900 -0.056 0.000 0.979 40 G CA 0.176 45.259 45.100 -0.029 0.000 0.641 40 G HN 0.407 nan 8.290 nan 0.000 0.530 41 L N 1.378 122.553 121.223 -0.079 0.000 2.350 41 L HA 0.568 4.908 4.340 0.001 0.000 0.275 41 L C 0.323 177.102 176.870 -0.151 0.000 1.099 41 L CA -0.895 53.845 54.840 -0.166 0.000 0.808 41 L CB 1.042 42.937 42.059 -0.273 0.000 1.149 41 L HN -0.030 nan 8.230 nan 0.000 0.442 42 I N 2.975 123.425 120.570 -0.200 0.000 2.382 42 I HA 0.230 4.401 4.170 0.001 0.000 0.285 42 I C -0.601 175.415 176.117 -0.169 0.000 1.007 42 I CA -0.544 60.695 61.300 -0.102 0.000 1.142 42 I CB 1.014 38.983 38.000 -0.052 0.000 1.289 42 I HN 0.379 nan 8.210 nan 0.000 0.453 43 Y N 6.484 126.769 120.300 -0.025 0.000 2.404 43 Y HA 0.460 5.011 4.550 0.001 0.000 0.344 43 Y C 0.475 176.371 175.900 -0.007 0.000 0.995 43 Y CA -0.090 58.001 58.100 -0.016 0.000 1.201 43 Y CB 1.026 39.475 38.460 -0.018 0.000 1.151 43 Y HN 0.410 nan 8.280 nan 0.000 0.517 44 M N 2.910 122.569 119.600 0.099 0.000 2.393 44 M HA 0.578 5.059 4.480 0.001 0.000 0.316 44 M C 0.332 176.669 176.300 0.061 0.000 1.087 44 M CA -0.542 54.796 55.300 0.063 0.000 0.937 44 M CB 2.133 34.748 32.600 0.025 0.000 1.668 44 M HN 0.792 nan 8.290 nan 0.000 0.438 45 G N 0.698 109.529 108.800 0.052 0.000 2.667 45 G HA2 0.342 4.303 3.960 0.001 0.000 0.310 45 G HA3 0.342 4.303 3.960 0.001 0.000 0.310 45 G C 0.159 175.076 174.900 0.029 0.000 1.259 45 G CA -0.541 44.584 45.100 0.042 0.000 1.019 45 G HN 0.700 nan 8.290 nan 0.000 0.496 46 N N -0.434 118.281 118.700 0.024 0.000 2.300 46 N HA -0.071 4.670 4.740 0.001 0.000 0.179 46 N C 1.348 176.868 175.510 0.016 0.000 1.016 46 N CA 0.648 53.708 53.050 0.018 0.000 0.876 46 N CB 0.029 38.525 38.487 0.016 0.000 0.979 46 N HN 0.552 nan 8.380 nan 0.000 0.432 47 N N -0.038 118.672 118.700 0.017 0.000 2.322 47 N HA 0.155 4.895 4.740 0.001 0.000 0.216 47 N C 0.499 176.019 175.510 0.018 0.000 1.144 47 N CA 0.149 53.209 53.050 0.016 0.000 0.830 47 N CB 0.442 38.938 38.487 0.014 0.000 1.034 47 N HN 0.162 nan 8.380 nan 0.000 0.484 48 G N 1.091 109.903 108.800 0.020 0.000 2.143 48 G HA2 -0.289 3.672 3.960 0.001 0.000 0.248 48 G HA3 -0.289 3.672 3.960 0.001 0.000 0.248 48 G C -0.364 174.552 174.900 0.027 0.000 0.991 48 G CA -0.190 44.923 45.100 0.022 0.000 0.689 48 G HN 0.387 nan 8.290 nan 0.000 0.522 49 E N 0.536 120.754 120.200 0.030 0.000 2.384 49 E HA 0.513 4.864 4.350 0.001 0.000 0.266 49 E C 0.314 176.943 176.600 0.048 0.000 1.012 49 E CA 0.124 56.545 56.400 0.035 0.000 0.901 49 E CB 1.065 30.784 29.700 0.033 0.000 0.967 49 E HN 0.466 nan 8.360 nan 0.000 0.435 50 E N 3.046 123.277 120.200 0.052 0.000 2.246 50 E HA 0.408 4.759 4.350 0.001 0.000 0.266 50 E C -1.416 175.229 176.600 0.075 0.000 0.880 50 E CA -0.599 55.843 56.400 0.068 0.000 0.762 50 E CB 0.888 30.623 29.700 0.059 0.000 1.180 50 E HN 0.391 nan 8.360 nan 0.000 0.416 51 L N 3.209 124.495 121.223 0.105 0.000 2.354 51 L HA 0.628 4.969 4.340 0.001 0.000 0.264 51 L C -0.431 176.507 176.870 0.113 0.000 1.008 51 L CA -0.735 54.150 54.840 0.075 0.000 0.819 51 L CB 2.177 44.228 42.059 -0.013 0.000 1.339 51 L HN 0.390 nan 8.230 nan 0.000 0.420 52 K N 0.876 121.293 120.400 0.030 0.000 2.502 52 K HA 0.833 5.153 4.320 0.001 0.000 0.257 52 K C -1.650 174.810 176.600 -0.232 0.000 0.938 52 K CA -0.690 55.550 56.287 -0.079 0.000 0.819 52 K CB 2.364 34.751 32.500 -0.189 0.000 1.333 52 K HN 0.651 nan 8.250 nan 0.000 0.434 53 A N 3.350 125.992 122.820 -0.297 0.000 2.288 53 A HA 0.707 5.027 4.320 0.001 0.000 0.320 53 A C -1.279 176.045 177.584 -0.434 0.000 1.217 53 A CA -0.500 51.390 52.037 -0.244 0.000 0.840 53 A CB 0.067 19.013 19.000 -0.090 0.000 1.179 53 A HN 0.520 nan 8.150 nan 0.000 0.504 54 F N 0.615 120.584 119.950 0.031 0.000 2.556 54 F HA 0.458 4.985 4.527 0.001 0.000 0.327 54 F C 0.507 176.325 175.800 0.031 0.000 1.059 54 F CA -0.642 57.379 58.000 0.033 0.000 0.953 54 F CB 2.079 41.097 39.000 0.029 0.000 1.227 54 F HN 0.652 nan 8.300 nan 0.000 0.478 55 N N -0.154 118.686 118.700 0.234 0.000 2.408 55 N HA 0.353 5.093 4.740 0.001 0.000 0.280 55 N C 0.719 176.311 175.510 0.137 0.000 1.002 55 N CA -0.546 52.590 53.050 0.144 0.000 0.907 55 N CB 1.658 40.211 38.487 0.110 0.000 1.161 55 N HN 0.530 nan 8.380 nan 0.000 0.488 56 V N 1.933 121.912 119.914 0.109 0.000 2.594 56 V HA -0.143 3.977 4.120 0.001 0.000 0.253 56 V C 2.138 178.303 176.094 0.118 0.000 1.069 56 V CA 1.346 63.707 62.300 0.101 0.000 1.082 56 V CB -0.639 31.232 31.823 0.080 0.000 0.680 56 V HN 0.701 nan 8.190 nan 0.000 0.469 57 R N 0.454 121.016 120.500 0.104 0.000 2.092 57 R HA -0.142 4.199 4.340 0.001 0.000 0.231 57 R C 2.065 178.455 176.300 0.150 0.000 1.119 57 R CA 1.983 58.149 56.100 0.109 0.000 0.970 57 R CB -0.349 30.000 30.300 0.082 0.000 0.864 57 R HN 0.587 nan 8.270 nan 0.000 0.440 58 D N -0.659 119.819 120.400 0.131 0.000 2.144 58 D HA -0.087 4.553 4.640 0.001 0.000 0.200 58 D C 1.732 178.101 176.300 0.115 0.000 0.978 58 D CA 1.456 55.529 54.000 0.122 0.000 0.833 58 D CB -0.493 40.378 40.800 0.119 0.000 0.961 58 D HN 0.472 nan 8.370 nan 0.000 0.470 59 G N 0.136 109.003 108.800 0.112 0.000 2.491 59 G HA2 -0.343 3.617 3.960 0.001 0.000 0.218 59 G HA3 -0.343 3.617 3.960 0.001 0.000 0.218 59 G C 1.618 176.574 174.900 0.094 0.000 1.180 59 G CA 0.885 46.032 45.100 0.078 0.000 0.774 59 G HN 0.291 nan 8.290 nan 0.000 0.562 60 Y N 1.866 122.182 120.300 0.027 0.000 2.097 60 Y HA -0.101 4.450 4.550 0.001 0.000 0.282 60 Y C 2.871 178.788 175.900 0.029 0.000 1.152 60 Y CA 1.937 60.053 58.100 0.026 0.000 1.136 60 Y CB -0.594 37.886 38.460 0.033 0.000 0.975 60 Y HN 0.145 nan 8.280 nan 0.000 0.498 61 G N 0.259 109.200 108.800 0.234 0.000 2.446 61 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 61 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 61 G C 1.700 176.619 174.900 0.032 0.000 1.168 61 G CA 1.511 46.697 45.100 0.143 0.000 0.771 61 G HN 0.509 nan 8.290 nan 0.000 0.551 62 I N 0.014 120.597 120.570 0.022 0.000 2.252 62 I HA -0.104 4.067 4.170 0.001 0.000 0.245 62 I C 2.940 179.031 176.117 -0.044 0.000 1.102 62 I CA 0.647 61.944 61.300 -0.006 0.000 1.385 62 I CB -0.109 37.890 38.000 -0.002 0.000 1.064 62 I HN -0.016 nan 8.210 nan 0.000 0.414 63 R N 0.125 120.576 120.500 -0.082 0.000 2.096 63 R HA -0.112 4.228 4.340 0.001 0.000 0.235 63 R C 2.349 178.557 176.300 -0.153 0.000 1.127 63 R CA 1.215 57.241 56.100 -0.124 0.000 0.968 63 R CB -1.349 28.853 30.300 -0.163 0.000 0.861 63 R HN 0.405 nan 8.270 nan 0.000 0.440 64 C N 0.194 119.373 119.300 -0.201 0.000 2.429 64 C HA -0.035 4.425 4.460 0.001 0.000 0.277 64 C C 2.880 177.827 174.990 -0.072 0.000 1.262 64 C CA 0.793 59.714 59.018 -0.162 0.000 1.733 64 C CB -1.023 26.630 27.740 -0.144 0.000 2.010 64 C HN 0.554 nan 8.230 nan 0.000 0.483 65 A N 0.123 122.917 122.820 -0.043 0.000 1.873 65 A HA -0.085 4.236 4.320 0.001 0.000 0.215 65 A C 2.073 179.646 177.584 -0.019 0.000 1.186 65 A CA 1.399 53.426 52.037 -0.018 0.000 0.616 65 A CB -0.628 18.370 19.000 -0.003 0.000 0.823 65 A HN 0.602 nan 8.150 nan 0.000 0.442 66 L N 0.011 121.219 121.223 -0.025 0.000 2.201 66 L HA -0.104 4.236 4.340 0.001 0.000 0.212 66 L C 2.358 179.215 176.870 -0.022 0.000 1.105 66 L CA 1.587 56.417 54.840 -0.017 0.000 0.775 66 L CB -0.458 41.590 42.059 -0.019 0.000 0.913 66 L HN 0.632 nan 8.230 nan 0.000 0.440 67 T N -5.936 108.595 114.554 -0.038 0.000 3.163 67 T HA 0.127 4.478 4.350 0.001 0.000 0.252 67 T C 0.916 175.599 174.700 -0.028 0.000 1.056 67 T CA -0.046 62.033 62.100 -0.036 0.000 0.947 67 T CB 0.255 69.091 68.868 -0.053 0.000 1.016 67 T HN 0.039 nan 8.240 nan 0.000 0.554 68 S N 1.721 117.408 115.700 -0.022 0.000 2.902 68 S HA 0.300 4.770 4.470 0.001 0.000 0.250 68 S C -0.113 174.483 174.600 -0.006 0.000 1.046 68 S CA -0.435 57.757 58.200 -0.013 0.000 1.069 68 S CB -0.062 63.130 63.200 -0.013 0.000 0.967 68 S HN 0.542 nan 8.310 nan 0.000 0.530 69 D N 1.441 121.838 120.400 -0.005 0.000 2.800 69 D HA -0.178 4.463 4.640 0.001 0.000 0.232 69 D C -0.674 175.627 176.300 0.001 0.000 1.137 69 D CA 0.717 54.717 54.000 -0.001 0.000 0.718 69 D CB -1.422 39.377 40.800 -0.001 0.000 1.084 69 D HN 0.544 nan 8.370 nan 0.000 0.432 70 I N 0.881 121.452 120.570 0.002 0.000 2.411 70 I HA 0.201 4.371 4.170 0.001 0.000 0.284 70 I C 0.626 176.749 176.117 0.010 0.000 1.012 70 I CA -0.963 60.340 61.300 0.004 0.000 1.119 70 I CB 1.516 39.519 38.000 0.004 0.000 1.261 70 I HN -0.125 nan 8.210 nan 0.000 0.448 71 E N 4.903 125.110 120.200 0.010 0.000 2.398 71 E HA 0.294 4.645 4.350 0.001 0.000 0.263 71 E C -0.780 175.835 176.600 0.025 0.000 1.046 71 E CA -0.046 56.368 56.400 0.024 0.000 0.908 71 E CB 2.075 31.769 29.700 -0.009 0.000 0.963 71 E HN 0.222 nan 8.360 nan 0.000 0.431 72 V N 1.471 121.418 119.914 0.054 0.000 2.531 72 V HA 0.639 4.760 4.120 0.001 0.000 0.301 72 V C -0.199 175.948 176.094 0.087 0.000 1.034 72 V CA -0.728 61.599 62.300 0.046 0.000 0.865 72 V CB 1.643 33.483 31.823 0.028 0.000 0.995 72 V HN 0.749 nan 8.190 nan 0.000 0.424 73 A N 5.301 128.163 122.820 0.070 0.000 2.454 73 A HA 0.967 5.287 4.320 0.001 0.000 0.302 73 A C -1.129 176.507 177.584 0.087 0.000 1.079 73 A CA -0.632 51.483 52.037 0.131 0.000 0.731 73 A CB 1.525 20.621 19.000 0.160 0.000 1.299 73 A HN 0.737 nan 8.150 nan 0.000 0.413 74 I N 1.395 122.051 120.570 0.142 0.000 2.465 74 I HA 0.434 4.605 4.170 0.001 0.000 0.291 74 I C -1.109 175.127 176.117 0.198 0.000 1.014 74 I CA -0.315 61.050 61.300 0.110 0.000 1.093 74 I CB 1.833 39.886 38.000 0.087 0.000 1.267 74 I HN 0.476 nan 8.210 nan 0.000 0.431 75 I N 4.957 125.610 120.570 0.139 0.000 2.439 75 I HA 0.381 4.551 4.170 0.001 0.000 0.285 75 I C -0.275 175.930 176.117 0.146 0.000 1.021 75 I CA -0.298 61.109 61.300 0.180 0.000 1.091 75 I CB 2.066 40.162 38.000 0.160 0.000 1.242 75 I HN 0.453 nan 8.210 nan 0.000 0.439 76 T N 2.870 117.511 114.554 0.146 0.000 2.900 76 T HA 0.479 4.830 4.350 0.001 0.000 0.295 76 T C 0.980 175.744 174.700 0.105 0.000 1.044 76 T CA -0.194 61.977 62.100 0.119 0.000 0.995 76 T CB 1.809 70.745 68.868 0.113 0.000 1.072 76 T HN 0.725 nan 8.240 nan 0.000 0.473 77 G N 2.777 111.629 108.800 0.087 0.000 2.421 77 G HA2 0.062 4.023 3.960 0.001 0.000 0.217 77 G HA3 0.062 4.023 3.960 0.001 0.000 0.217 77 G C 0.736 175.673 174.900 0.062 0.000 1.143 77 G CA 0.279 45.421 45.100 0.069 0.000 0.784 77 G HN 0.659 nan 8.290 nan 0.000 0.541 78 R N -0.386 120.152 120.500 0.063 0.000 2.583 78 R HA 0.561 4.901 4.340 0.001 0.000 0.268 78 R C -0.414 175.925 176.300 0.065 0.000 1.101 78 R CA -0.395 55.739 56.100 0.057 0.000 1.180 78 R CB 0.755 31.087 30.300 0.053 0.000 1.128 78 R HN 0.031 nan 8.270 nan 0.000 0.568 79 K N 0.413 120.847 120.400 0.057 0.000 2.507 79 K HA 0.563 4.883 4.320 0.001 0.000 0.252 79 K C -1.970 174.662 176.600 0.054 0.000 0.943 79 K CA -0.415 55.906 56.287 0.057 0.000 0.808 79 K CB 1.861 34.389 32.500 0.048 0.000 1.142 79 K HN 0.713 nan 8.250 nan 0.000 0.426 80 A N 3.521 126.377 122.820 0.061 0.000 2.517 80 A HA 0.286 4.607 4.320 0.001 0.000 0.297 80 A C -0.107 177.512 177.584 0.058 0.000 1.050 80 A CA -0.720 51.355 52.037 0.062 0.000 0.694 80 A CB 1.740 20.788 19.000 0.079 0.000 1.277 80 A HN 0.807 nan 8.150 nan 0.000 0.400 81 K N 1.284 121.712 120.400 0.046 0.000 2.209 81 K HA -0.140 4.181 4.320 0.001 0.000 0.204 81 K C 1.669 178.295 176.600 0.042 0.000 1.048 81 K CA 2.376 58.683 56.287 0.034 0.000 0.940 81 K CB -0.605 31.910 32.500 0.025 0.000 0.729 81 K HN 0.853 nan 8.250 nan 0.000 0.451 82 L N -2.032 119.234 121.223 0.071 0.000 2.131 82 L HA -0.051 4.289 4.340 0.001 0.000 0.210 82 L C 1.756 178.692 176.870 0.110 0.000 1.092 82 L CA 1.326 56.227 54.840 0.103 0.000 0.759 82 L CB -0.890 41.258 42.059 0.149 0.000 0.903 82 L HN -0.129 nan 8.230 nan 0.000 0.435 83 V N 0.347 120.334 119.914 0.122 0.000 2.427 83 V HA -0.190 3.930 4.120 0.001 0.000 0.248 83 V C 2.661 178.747 176.094 -0.013 0.000 1.051 83 V CA 1.938 64.294 62.300 0.093 0.000 1.048 83 V CB -0.719 31.183 31.823 0.133 0.000 0.666 83 V HN 0.530 nan 8.190 nan 0.000 0.456 84 E N 0.080 120.278 120.200 -0.003 0.000 2.051 84 E HA -0.239 4.112 4.350 0.001 0.000 0.192 84 E C 1.967 178.534 176.600 -0.054 0.000 0.991 84 E CA 1.534 57.915 56.400 -0.032 0.000 0.799 84 E CB -0.212 29.476 29.700 -0.021 0.000 0.748 84 E HN 0.589 nan 8.360 nan 0.000 0.449 85 D N 0.256 120.631 120.400 -0.042 0.000 2.117 85 D HA -0.151 4.489 4.640 0.001 0.000 0.197 85 D C 1.976 178.213 176.300 -0.104 0.000 0.987 85 D CA 0.895 54.864 54.000 -0.052 0.000 0.829 85 D CB -0.167 40.621 40.800 -0.021 0.000 0.961 85 D HN -0.056 nan 8.370 nan 0.000 0.460 86 R N 0.676 121.070 120.500 -0.176 0.000 2.081 86 R HA -0.057 4.284 4.340 0.001 0.000 0.235 86 R C 2.177 178.319 176.300 -0.264 0.000 1.131 86 R CA 1.238 57.129 56.100 -0.349 0.000 0.960 86 R CB -1.049 28.746 30.300 -0.842 0.000 0.856 86 R HN 0.176 nan 8.270 nan 0.000 0.436 87 C N -0.221 118.964 119.300 -0.192 0.000 2.425 87 C HA 0.063 4.523 4.460 0.001 0.000 0.277 87 C C 2.746 177.673 174.990 -0.104 0.000 1.280 87 C CA 0.721 59.660 59.018 -0.131 0.000 1.744 87 C CB -1.226 26.458 27.740 -0.093 0.000 1.989 87 C HN 0.665 nan 8.230 nan 0.000 0.491 88 A N 0.310 123.074 122.820 -0.094 0.000 1.902 88 A HA -0.178 4.143 4.320 0.001 0.000 0.217 88 A C 2.185 179.726 177.584 -0.072 0.000 1.181 88 A CA 2.492 54.483 52.037 -0.076 0.000 0.623 88 A CB -1.097 17.865 19.000 -0.063 0.000 0.818 88 A HN 0.564 nan 8.150 nan 0.000 0.443 89 T N 0.408 114.912 114.554 -0.084 0.000 2.720 89 T HA -0.084 4.267 4.350 0.001 0.000 0.268 89 T C 1.571 176.229 174.700 -0.071 0.000 1.037 89 T CA 1.589 63.645 62.100 -0.074 0.000 1.144 89 T CB -0.303 68.513 68.868 -0.087 0.000 0.864 89 T HN 0.383 nan 8.240 nan 0.000 0.444 90 L N -0.047 121.124 121.223 -0.087 0.000 2.567 90 L HA 0.322 4.662 4.340 0.001 0.000 0.225 90 L C 1.839 178.673 176.870 -0.060 0.000 1.119 90 L CA 0.270 55.066 54.840 -0.073 0.000 0.871 90 L CB -0.246 41.762 42.059 -0.084 0.000 1.036 90 L HN 0.474 nan 8.230 nan 0.000 0.459 91 G N 1.293 110.055 108.800 -0.062 0.000 2.147 91 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 91 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 91 G C 0.172 175.041 174.900 -0.052 0.000 1.005 91 G CA -0.245 44.822 45.100 -0.055 0.000 0.713 91 G HN 0.289 nan 8.290 nan 0.000 0.515 92 I N 1.655 122.192 120.570 -0.055 0.000 2.452 92 I HA 0.270 4.441 4.170 0.001 0.000 0.287 92 I C 1.754 177.824 176.117 -0.078 0.000 1.079 92 I CA 0.748 62.025 61.300 -0.039 0.000 1.387 92 I CB 1.141 39.123 38.000 -0.030 0.000 1.404 92 I HN 0.276 nan 8.210 nan 0.000 0.522 93 T N 0.258 114.739 114.554 -0.122 0.000 3.023 93 T HA 0.159 4.509 4.350 0.001 0.000 0.253 93 T C 0.378 174.822 174.700 -0.427 0.000 1.038 93 T CA -0.013 61.923 62.100 -0.273 0.000 0.962 93 T CB -0.232 68.430 68.868 -0.344 0.000 1.018 93 T HN 0.512 nan 8.240 nan 0.000 0.521 94 H N 1.012 120.056 119.070 -0.044 0.000 2.683 94 H HA 0.660 5.217 4.556 0.001 0.000 0.270 94 H C -1.167 174.136 175.328 -0.041 0.000 1.201 94 H CA -0.756 55.266 56.048 -0.044 0.000 1.277 94 H CB 0.951 30.756 29.762 0.072 0.000 1.400 94 H HN 0.127 nan 8.280 nan 0.000 0.504 95 L N 3.668 124.810 121.223 -0.134 0.000 2.376 95 L HA 0.421 4.761 4.340 0.001 0.000 0.275 95 L C -1.860 174.858 176.870 -0.253 0.000 0.987 95 L CA -0.740 54.052 54.840 -0.080 0.000 0.828 95 L CB 0.674 42.693 42.059 -0.066 0.000 1.249 95 L HN 0.408 nan 8.230 nan 0.000 0.409 96 Y N 3.868 124.206 120.300 0.063 0.000 2.376 96 Y HA 0.564 5.114 4.550 0.001 0.000 0.326 96 Y C 0.073 176.009 175.900 0.060 0.000 0.970 96 Y CA -0.528 57.609 58.100 0.062 0.000 1.248 96 Y CB 1.403 39.909 38.460 0.077 0.000 1.117 96 Y HN 0.538 nan 8.280 nan 0.000 0.476 97 Q N 0.612 120.502 119.800 0.151 0.000 2.240 97 Q HA 0.516 4.857 4.340 0.001 0.000 0.260 97 Q C 0.709 176.773 176.000 0.106 0.000 1.018 97 Q CA -0.482 55.390 55.803 0.115 0.000 0.898 97 Q CB 1.820 30.603 28.738 0.075 0.000 1.301 97 Q HN 0.969 nan 8.270 nan 0.000 0.469 98 G N 1.293 110.144 108.800 0.086 0.000 2.283 98 G HA2 -0.299 3.661 3.960 0.001 0.000 0.280 98 G HA3 -0.299 3.661 3.960 0.001 0.000 0.280 98 G C -0.134 174.811 174.900 0.077 0.000 1.029 98 G CA 0.817 45.960 45.100 0.071 0.000 0.840 98 G HN 0.388 nan 8.290 nan 0.000 0.505 99 Q N -0.174 119.681 119.800 0.091 0.000 2.413 99 Q HA 0.707 5.047 4.340 0.001 0.000 0.258 99 Q C 1.010 177.052 176.000 0.070 0.000 1.037 99 Q CA -0.008 55.848 55.803 0.087 0.000 0.764 99 Q CB 1.100 29.909 28.738 0.119 0.000 1.217 99 Q HN 0.075 nan 8.270 nan 0.000 0.490 100 S N 2.445 118.175 115.700 0.051 0.000 2.486 100 S HA 0.105 4.576 4.470 0.001 0.000 0.220 100 S C 0.472 175.088 174.600 0.025 0.000 1.011 100 S CA -0.073 58.150 58.200 0.038 0.000 0.921 100 S CB 0.197 63.415 63.200 0.030 0.000 0.785 100 S HN 0.580 nan 8.310 nan 0.000 0.517 101 N N 2.253 120.968 118.700 0.024 0.000 2.719 101 N HA 0.162 4.903 4.740 0.001 0.000 0.243 101 N C 0.415 175.931 175.510 0.010 0.000 1.104 101 N CA 0.042 53.099 53.050 0.011 0.000 0.981 101 N CB 0.303 38.796 38.487 0.011 0.000 1.290 101 N HN 0.230 nan 8.380 nan 0.000 0.513 102 K N 1.854 122.254 120.400 0.000 0.000 2.366 102 K HA 0.055 4.375 4.320 0.001 0.000 0.198 102 K C 1.466 178.071 176.600 0.008 0.000 1.044 102 K CA 0.454 56.746 56.287 0.009 0.000 0.973 102 K CB 0.436 32.947 32.500 0.018 0.000 0.767 102 K HN 0.434 nan 8.250 nan 0.000 0.475 103 L N 0.790 122.011 121.223 -0.005 0.000 2.201 103 L HA -0.137 4.204 4.340 0.001 0.000 0.212 103 L C 2.063 178.977 176.870 0.073 0.000 1.105 103 L CA 0.869 55.743 54.840 0.057 0.000 0.775 103 L CB -0.278 41.789 42.059 0.012 0.000 0.913 103 L HN 0.153 nan 8.230 nan 0.000 0.440 104 I N -0.372 120.209 120.570 0.017 0.000 2.163 104 I HA -0.253 3.917 4.170 0.001 0.000 0.240 104 I C 2.775 178.851 176.117 -0.069 0.000 1.081 104 I CA 1.225 62.520 61.300 -0.007 0.000 1.353 104 I CB -0.516 37.488 38.000 0.006 0.000 1.054 104 I HN 0.161 nan 8.210 nan 0.000 0.407 105 A N 0.525 123.259 122.820 -0.142 0.000 1.933 105 A HA -0.249 4.072 4.320 0.001 0.000 0.218 105 A C 2.304 179.640 177.584 -0.414 0.000 1.175 105 A CA 1.423 53.159 52.037 -0.501 0.000 0.628 105 A CB -1.044 17.587 19.000 -0.614 0.000 0.814 105 A HN 0.501 nan 8.150 nan 0.000 0.444 106 F N 0.864 120.653 119.950 -0.270 0.000 2.102 106 F HA -0.170 4.358 4.527 0.001 0.000 0.298 106 F C 2.552 178.271 175.800 -0.134 0.000 1.105 106 F CA 1.885 59.784 58.000 -0.167 0.000 1.239 106 F CB -0.077 38.860 39.000 -0.104 0.000 0.991 106 F HN 0.206 nan 8.300 nan 0.000 0.474 107 S N -0.189 115.358 115.700 -0.255 0.000 2.383 107 S HA -0.231 4.239 4.470 0.001 0.000 0.227 107 S C 1.526 175.988 174.600 -0.230 0.000 1.026 107 S CA 1.509 59.528 58.200 -0.302 0.000 0.981 107 S CB -0.517 62.606 63.200 -0.128 0.000 0.818 107 S HN 0.555 nan 8.310 nan 0.000 0.472 108 D N 1.229 121.534 120.400 -0.159 0.000 2.123 108 D HA -0.077 4.563 4.640 0.001 0.000 0.196 108 D C 1.854 178.120 176.300 -0.056 0.000 0.992 108 D CA 0.957 54.917 54.000 -0.066 0.000 0.833 108 D CB -0.200 40.611 40.800 0.018 0.000 0.954 108 D HN 0.257 nan 8.370 nan 0.000 0.455 109 L N -0.126 121.017 121.223 -0.132 0.000 2.046 109 L HA -0.158 4.182 4.340 0.001 0.000 0.208 109 L C 2.508 179.273 176.870 -0.175 0.000 1.077 109 L CA 0.759 55.535 54.840 -0.106 0.000 0.747 109 L CB -0.300 41.685 42.059 -0.122 0.000 0.896 109 L HN 0.220 nan 8.230 nan 0.000 0.432 110 L N -0.403 120.645 121.223 -0.292 0.000 2.046 110 L HA -0.209 4.131 4.340 0.001 0.000 0.208 110 L C 3.109 179.878 176.870 -0.167 0.000 1.077 110 L CA 1.661 56.335 54.840 -0.277 0.000 0.747 110 L CB -1.155 40.649 42.059 -0.425 0.000 0.896 110 L HN 0.371 nan 8.230 nan 0.000 0.432 111 E N 0.966 121.082 120.200 -0.140 0.000 2.072 111 E HA -0.217 4.133 4.350 0.001 0.000 0.190 111 E C 2.148 178.719 176.600 -0.048 0.000 0.982 111 E CA 1.340 57.691 56.400 -0.082 0.000 0.803 111 E CB -0.388 29.274 29.700 -0.064 0.000 0.755 111 E HN 0.486 nan 8.360 nan 0.000 0.453 112 K N -0.775 119.606 120.400 -0.032 0.000 2.148 112 K HA 0.154 4.475 4.320 0.001 0.000 0.204 112 K C 1.986 178.580 176.600 -0.010 0.000 1.050 112 K CA 1.089 57.379 56.287 0.005 0.000 0.942 112 K CB 0.018 32.555 32.500 0.061 0.000 0.724 112 K HN 0.294 nan 8.250 nan 0.000 0.446 113 L N -0.139 121.050 121.223 -0.056 0.000 2.640 113 L HA 0.237 4.578 4.340 0.001 0.000 0.230 113 L C 0.366 177.205 176.870 -0.053 0.000 1.123 113 L CA -0.205 54.597 54.840 -0.064 0.000 0.900 113 L CB 0.257 42.243 42.059 -0.123 0.000 1.146 113 L HN 0.083 nan 8.230 nan 0.000 0.484 114 A N 1.333 124.121 122.820 -0.054 0.000 2.640 114 A HA -0.255 4.066 4.320 0.001 0.000 0.300 114 A C 0.086 177.639 177.584 -0.051 0.000 1.499 114 A CA 0.866 52.874 52.037 -0.049 0.000 0.759 114 A CB -2.068 16.914 19.000 -0.031 0.000 1.048 114 A HN 0.455 nan 8.150 nan 0.000 0.450 115 I N -0.488 120.039 120.570 -0.071 0.000 2.474 115 I HA 0.681 4.852 4.170 0.001 0.000 0.294 115 I C 0.506 176.581 176.117 -0.071 0.000 1.005 115 I CA -0.409 60.855 61.300 -0.061 0.000 1.113 115 I CB 1.693 39.659 38.000 -0.058 0.000 1.289 115 I HN 0.682 nan 8.210 nan 0.000 0.436 116 A N 8.856 131.650 122.820 -0.043 0.000 2.371 116 A HA 0.457 4.777 4.320 0.001 0.000 0.257 116 A C -1.757 175.822 177.584 -0.008 0.000 1.089 116 A CA -1.233 50.785 52.037 -0.033 0.000 0.794 116 A CB -0.163 18.828 19.000 -0.016 0.000 1.029 116 A HN 0.676 nan 8.150 nan 0.000 0.488 117 P HA -0.226 nan 4.420 nan 0.000 0.218 117 P C 0.986 178.343 177.300 0.095 0.000 1.146 117 P CA 1.601 64.772 63.100 0.118 0.000 0.813 117 P CB 0.057 31.854 31.700 0.162 0.000 0.778 118 E N -0.102 120.128 120.200 0.050 0.000 2.268 118 E HA -0.128 4.223 4.350 0.001 0.000 0.195 118 E C 0.840 177.462 176.600 0.037 0.000 0.995 118 E CA 0.811 57.233 56.400 0.038 0.000 0.836 118 E CB -0.951 28.763 29.700 0.023 0.000 0.763 118 E HN 0.306 nan 8.360 nan 0.000 0.491 119 N N 1.128 119.849 118.700 0.034 0.000 2.276 119 N HA 0.109 4.850 4.740 0.001 0.000 0.212 119 N C -0.487 175.049 175.510 0.042 0.000 1.127 119 N CA 0.064 53.131 53.050 0.028 0.000 0.834 119 N CB 1.343 39.837 38.487 0.012 0.000 1.014 119 N HN -0.013 nan 8.380 nan 0.000 0.491 120 V N 0.779 120.737 119.914 0.074 0.000 2.513 120 V HA 0.693 4.814 4.120 0.001 0.000 0.299 120 V C -0.015 176.142 176.094 0.105 0.000 1.035 120 V CA -1.093 61.273 62.300 0.110 0.000 0.889 120 V CB 1.676 33.627 31.823 0.213 0.000 0.988 120 V HN 0.112 nan 8.190 nan 0.000 0.440 121 A N 4.068 126.947 122.820 0.098 0.000 2.342 121 A HA 0.817 5.137 4.320 0.001 0.000 0.323 121 A C -1.504 176.160 177.584 0.134 0.000 1.125 121 A CA -0.538 51.559 52.037 0.100 0.000 0.785 121 A CB 1.045 20.083 19.000 0.062 0.000 1.221 121 A HN 0.881 nan 8.150 nan 0.000 0.463 122 Y N 1.897 122.208 120.300 0.018 0.000 2.373 122 Y HA 0.534 5.085 4.550 0.001 0.000 0.336 122 Y C -1.033 174.888 175.900 0.035 0.000 0.979 122 Y CA -0.712 57.392 58.100 0.007 0.000 1.080 122 Y CB 2.033 40.454 38.460 -0.064 0.000 1.190 122 Y HN 0.466 nan 8.280 nan 0.000 0.446 123 V N 6.311 126.241 119.914 0.027 0.000 2.328 123 V HA 0.671 4.792 4.120 0.001 0.000 0.278 123 V C 0.301 176.502 176.094 0.178 0.000 1.021 123 V CA -0.206 62.163 62.300 0.116 0.000 0.838 123 V CB 0.758 32.597 31.823 0.027 0.000 0.999 123 V HN 0.930 nan 8.190 nan 0.000 0.447 124 G N 2.525 111.515 108.800 0.317 0.000 2.644 124 G HA2 0.644 4.605 3.960 0.001 0.000 0.307 124 G HA3 0.644 4.605 3.960 0.001 0.000 0.307 124 G C -0.059 174.945 174.900 0.173 0.000 1.250 124 G CA 0.069 45.358 45.100 0.315 0.000 0.996 124 G HN 0.652 nan 8.290 nan 0.000 0.489 125 D N -1.796 118.692 120.400 0.146 0.000 2.490 125 D HA 0.115 4.755 4.640 0.001 0.000 0.246 125 D C -0.741 175.620 176.300 0.101 0.000 1.196 125 D CA 0.045 54.106 54.000 0.101 0.000 0.812 125 D CB 1.153 42.000 40.800 0.079 0.000 1.191 125 D HN 0.239 nan 8.370 nan 0.000 0.531 126 D N -0.149 120.309 120.400 0.097 0.000 2.626 126 D HA 0.312 4.953 4.640 0.001 0.000 0.278 126 D C 1.269 177.588 176.300 0.031 0.000 1.211 126 D CA -0.630 53.403 54.000 0.055 0.000 0.903 126 D CB 1.840 42.658 40.800 0.030 0.000 1.408 126 D HN -0.158 nan 8.370 nan 0.000 0.454 127 L N 0.935 122.128 121.223 -0.050 0.000 2.265 127 L HA -0.045 4.295 4.340 0.001 0.000 0.215 127 L C 2.259 179.150 176.870 0.035 0.000 1.117 127 L CA 0.575 55.399 54.840 -0.026 0.000 0.782 127 L CB -0.212 41.774 42.059 -0.121 0.000 0.914 127 L HN 0.419 nan 8.230 nan 0.000 0.441 128 I N -0.031 120.547 120.570 0.012 0.000 2.614 128 I HA -0.242 3.929 4.170 0.001 0.000 0.258 128 I C 1.832 177.949 176.117 -0.000 0.000 1.189 128 I CA 1.417 62.724 61.300 0.012 0.000 1.462 128 I CB -0.250 37.759 38.000 0.014 0.000 1.092 128 I HN 0.200 nan 8.210 nan 0.000 0.442 129 D N -0.526 119.887 120.400 0.021 0.000 2.234 129 D HA -0.200 4.441 4.640 0.001 0.000 0.205 129 D C 1.773 177.950 176.300 -0.205 0.000 0.962 129 D CA 0.592 54.545 54.000 -0.079 0.000 0.855 129 D CB -0.384 40.468 40.800 0.087 0.000 0.951 129 D HN 0.573 nan 8.370 nan 0.000 0.500 130 W N 2.206 123.376 121.300 -0.216 0.000 2.335 130 W HA -0.131 4.530 4.660 0.001 0.000 0.311 130 W C -1.221 175.148 176.519 -0.250 0.000 1.213 130 W CA 0.977 58.196 57.345 -0.211 0.000 1.274 130 W CB -0.988 28.395 29.460 -0.128 0.000 1.148 130 W HN 0.024 nan 8.180 nan 0.000 0.498 131 P HA -0.203 nan 4.420 nan 0.000 0.217 131 P C 1.704 178.629 177.300 -0.625 0.000 1.148 131 P CA 1.994 64.801 63.100 -0.487 0.000 0.828 131 P CB -0.223 31.331 31.700 -0.243 0.000 0.783 132 V N -1.355 118.141 119.914 -0.698 0.000 2.346 132 V HA -0.185 3.935 4.120 0.001 0.000 0.244 132 V C 2.389 177.899 176.094 -0.973 0.000 1.037 132 V CA 1.659 63.390 62.300 -0.948 0.000 1.029 132 V CB -1.196 30.011 31.823 -1.027 0.000 0.663 132 V HN 0.050 nan 8.190 nan 0.000 0.454 133 M N 0.018 119.059 119.600 -0.932 0.000 2.144 133 M HA -0.273 4.208 4.480 0.001 0.000 0.260 133 M C 2.231 178.084 176.300 -0.746 0.000 1.067 133 M CA 2.122 57.030 55.300 -0.653 0.000 1.095 133 M CB -0.563 31.855 32.600 -0.304 0.000 1.365 133 M HN 0.416 nan 8.290 nan 0.000 0.406 134 E N 0.740 120.187 120.200 -1.255 0.000 2.209 134 E HA -0.206 4.144 4.350 0.001 0.000 0.196 134 E C 1.458 177.749 176.600 -0.516 0.000 0.993 134 E CA 1.158 56.887 56.400 -1.117 0.000 0.819 134 E CB 0.164 29.119 29.700 -1.241 0.000 0.745 134 E HN 0.498 nan 8.360 nan 0.000 0.477 135 K N 0.297 120.413 120.400 -0.473 0.000 2.361 135 K HA 0.075 4.396 4.320 0.001 0.000 0.194 135 K C 0.675 177.204 176.600 -0.119 0.000 1.032 135 K CA 0.255 56.395 56.287 -0.246 0.000 1.048 135 K CB 1.108 33.492 32.500 -0.194 0.000 0.842 135 K HN 0.051 nan 8.250 nan 0.000 0.526 136 V N -2.118 117.690 119.914 -0.175 0.000 3.036 136 V HA 0.390 4.510 4.120 0.001 0.000 0.308 136 V C 1.343 177.438 176.094 0.003 0.000 1.070 136 V CA -0.272 62.013 62.300 -0.026 0.000 1.056 136 V CB 1.249 33.064 31.823 -0.012 0.000 1.084 136 V HN 0.154 nan 8.190 nan 0.000 0.471 137 G N 1.368 110.193 108.800 0.042 0.000 2.402 137 G HA2 -0.018 3.943 3.960 0.001 0.000 0.216 137 G HA3 -0.018 3.943 3.960 0.001 0.000 0.216 137 G C 0.387 175.313 174.900 0.044 0.000 1.162 137 G CA 1.036 46.159 45.100 0.038 0.000 0.777 137 G HN 0.765 nan 8.290 nan 0.000 0.539 138 L N 1.935 123.192 121.223 0.057 0.000 2.388 138 L HA 0.529 4.869 4.340 0.001 0.000 0.267 138 L C 0.005 176.937 176.870 0.104 0.000 0.995 138 L CA -0.871 54.013 54.840 0.073 0.000 0.864 138 L CB 1.701 43.794 42.059 0.057 0.000 1.216 138 L HN 0.078 nan 8.230 nan 0.000 0.430 139 S N 3.718 119.490 115.700 0.119 0.000 2.525 139 S HA 0.831 5.302 4.470 0.001 0.000 0.278 139 S C -0.387 174.333 174.600 0.200 0.000 1.234 139 S CA -0.667 57.628 58.200 0.158 0.000 1.058 139 S CB 1.625 64.925 63.200 0.167 0.000 0.983 139 S HN 0.359 nan 8.310 nan 0.000 0.495 140 V N 2.022 122.067 119.914 0.217 0.000 2.588 140 V HA 0.778 4.898 4.120 0.001 0.000 0.304 140 V C 0.062 176.255 176.094 0.166 0.000 1.042 140 V CA -0.726 61.698 62.300 0.206 0.000 0.877 140 V CB 1.510 33.463 31.823 0.217 0.000 0.996 140 V HN 1.198 nan 8.190 nan 0.000 0.425 141 A N 4.250 127.126 122.820 0.094 0.000 2.304 141 A HA 0.833 5.154 4.320 0.001 0.000 0.323 141 A C -0.114 177.469 177.584 -0.001 0.000 1.195 141 A CA -0.577 51.494 52.037 0.056 0.000 0.826 141 A CB 1.404 20.417 19.000 0.023 0.000 1.184 141 A HN 1.348 nan 8.150 nan 0.000 0.496 142 V N 0.625 120.548 119.914 0.016 0.000 3.096 142 V HA 0.446 4.566 4.120 0.001 0.000 0.306 142 V C 1.524 177.592 176.094 -0.044 0.000 1.088 142 V CA 0.289 62.581 62.300 -0.014 0.000 1.129 142 V CB 0.003 31.833 31.823 0.011 0.000 1.014 142 V HN 1.488 nan 8.190 nan 0.000 0.486 143 A N 2.437 125.220 122.820 -0.061 0.000 1.927 143 A HA -0.205 4.115 4.320 0.001 0.000 0.220 143 A C 1.439 178.994 177.584 -0.048 0.000 1.185 143 A CA 2.188 54.186 52.037 -0.066 0.000 0.639 143 A CB -0.874 18.094 19.000 -0.053 0.000 0.820 143 A HN 1.239 nan 8.150 nan 0.000 0.451 144 D N -1.117 119.265 120.400 -0.031 0.000 2.643 144 D HA 0.527 5.168 4.640 0.001 0.000 0.244 144 D C 0.334 176.626 176.300 -0.014 0.000 1.257 144 D CA 0.233 54.216 54.000 -0.027 0.000 0.831 144 D CB -0.723 40.065 40.800 -0.021 0.000 1.043 144 D HN 0.423 nan 8.370 nan 0.000 0.488 145 A N 0.483 123.299 122.820 -0.006 0.000 2.409 145 A HA 0.082 4.403 4.320 0.001 0.000 0.246 145 A C 0.483 178.082 177.584 0.025 0.000 1.099 145 A CA -0.303 51.750 52.037 0.027 0.000 0.789 145 A CB -0.079 18.942 19.000 0.034 0.000 1.053 145 A HN 0.533 nan 8.150 nan 0.000 0.503 146 H N 0.885 119.943 119.070 -0.021 0.000 3.034 146 H HA 0.018 4.575 4.556 0.001 0.000 0.324 146 H C -1.625 173.673 175.328 -0.050 0.000 1.015 146 H CA -0.738 55.291 56.048 -0.031 0.000 1.429 146 H CB 0.731 30.476 29.762 -0.027 0.000 1.429 146 H HN 0.226 nan 8.280 nan 0.000 0.585 147 P HA -0.167 nan 4.420 nan 0.000 0.217 147 P C 1.686 178.943 177.300 -0.071 0.000 1.148 147 P CA 1.153 64.122 63.100 -0.218 0.000 0.834 147 P CB 0.176 31.698 31.700 -0.296 0.000 0.783 148 L N -2.233 119.059 121.223 0.115 0.000 2.313 148 L HA -0.077 4.263 4.340 0.001 0.000 0.214 148 L C 2.207 179.040 176.870 -0.061 0.000 1.119 148 L CA 0.539 55.420 54.840 0.068 0.000 0.809 148 L CB -0.538 41.600 42.059 0.133 0.000 0.933 148 L HN 0.022 nan 8.230 nan 0.000 0.449 149 L N -0.073 121.144 121.223 -0.010 0.000 2.127 149 L HA -0.068 4.272 4.340 0.001 0.000 0.203 149 L C 2.277 179.070 176.870 -0.128 0.000 1.080 149 L CA 1.372 56.146 54.840 -0.110 0.000 0.768 149 L CB -0.149 41.910 42.059 -0.001 0.000 0.924 149 L HN 0.030 nan 8.230 nan 0.000 0.444 150 I N 0.484 121.009 120.570 -0.075 0.000 2.113 150 I HA -0.309 3.861 4.170 0.001 0.000 0.242 150 I C -0.430 175.627 176.117 -0.100 0.000 1.057 150 I CA 1.820 63.074 61.300 -0.078 0.000 1.314 150 I CB -1.622 36.334 38.000 -0.074 0.000 1.022 150 I HN 0.299 nan 8.210 nan 0.000 0.408 151 P HA -0.067 nan 4.420 nan 0.000 0.230 151 P C 1.157 178.369 177.300 -0.147 0.000 1.158 151 P CA 1.131 64.162 63.100 -0.115 0.000 0.769 151 P CB -0.056 31.576 31.700 -0.112 0.000 0.807 152 R N -0.528 119.820 120.500 -0.254 0.000 2.200 152 R HA 0.249 4.590 4.340 0.001 0.000 0.208 152 R C 1.030 177.273 176.300 -0.096 0.000 1.033 152 R CA 0.147 56.010 56.100 -0.396 0.000 1.000 152 R CB -0.228 29.389 30.300 -1.139 0.000 0.906 152 R HN 0.124 nan 8.270 nan 0.000 0.462 153 A N 1.185 124.004 122.820 -0.002 0.000 2.322 153 A HA 0.104 4.425 4.320 0.001 0.000 0.269 153 A C 0.228 177.886 177.584 0.124 0.000 1.094 153 A CA -0.583 51.538 52.037 0.139 0.000 0.807 153 A CB 0.530 19.599 19.000 0.115 0.000 1.047 153 A HN 0.012 nan 8.150 nan 0.000 0.487 154 D N -0.791 119.708 120.400 0.165 0.000 2.117 154 D HA -0.074 4.567 4.640 0.001 0.000 0.197 154 D C -0.245 176.175 176.300 0.200 0.000 0.987 154 D CA 2.097 56.191 54.000 0.156 0.000 0.829 154 D CB -0.012 40.878 40.800 0.149 0.000 0.961 154 D HN 0.532 nan 8.370 nan 0.000 0.460 155 Y N 0.122 120.452 120.300 0.051 0.000 2.442 155 Y HA 0.390 4.941 4.550 0.001 0.000 0.344 155 Y C -1.261 174.655 175.900 0.028 0.000 0.976 155 Y CA -0.993 57.128 58.100 0.034 0.000 1.040 155 Y CB 1.665 40.143 38.460 0.030 0.000 1.228 155 Y HN -0.395 nan 8.280 nan 0.000 0.451 156 V N 5.512 125.045 119.914 -0.634 0.000 2.384 156 V HA 0.318 4.438 4.120 0.001 0.000 0.287 156 V C 0.017 175.576 176.094 -0.891 0.000 1.020 156 V CA -0.657 61.325 62.300 -0.529 0.000 0.850 156 V CB 1.444 33.097 31.823 -0.283 0.000 0.987 156 V HN 0.899 nan 8.190 nan 0.000 0.436 157 T N 2.551 116.775 114.554 -0.550 0.000 2.900 157 T HA 0.214 4.565 4.350 0.001 0.000 0.307 157 T C 1.021 175.582 174.700 -0.233 0.000 1.065 157 T CA -0.213 61.672 62.100 -0.360 0.000 1.105 157 T CB 1.015 69.813 68.868 -0.116 0.000 0.979 157 T HN 0.516 nan 8.240 nan 0.000 0.544 158 R N 0.777 121.193 120.500 -0.140 0.000 2.119 158 R HA 0.261 4.602 4.340 0.001 0.000 0.222 158 R C 0.568 176.853 176.300 -0.025 0.000 1.088 158 R CA 0.595 56.667 56.100 -0.046 0.000 0.984 158 R CB -0.145 30.192 30.300 0.062 0.000 0.884 158 R HN 0.607 nan 8.270 nan 0.000 0.447 159 I N 0.927 121.470 120.570 -0.046 0.000 2.396 159 I HA 0.279 4.450 4.170 0.001 0.000 0.292 159 I C 0.624 176.730 176.117 -0.020 0.000 0.999 159 I CA -1.314 59.979 61.300 -0.011 0.000 1.310 159 I CB 0.796 38.795 38.000 -0.001 0.000 1.404 159 I HN 0.067 nan 8.210 nan 0.000 0.496 160 A N 4.626 127.444 122.820 -0.002 0.000 2.327 160 A HA 0.553 4.874 4.320 0.001 0.000 0.255 160 A C 0.790 178.378 177.584 0.007 0.000 1.099 160 A CA -0.093 51.943 52.037 -0.002 0.000 0.801 160 A CB -0.108 18.893 19.000 0.001 0.000 1.062 160 A HN 0.890 nan 8.150 nan 0.000 0.496 161 G N -1.201 107.604 108.800 0.009 0.000 2.340 161 G HA2 0.506 4.466 3.960 0.001 0.000 0.245 161 G HA3 0.506 4.466 3.960 0.001 0.000 0.245 161 G C 1.151 176.063 174.900 0.020 0.000 1.294 161 G CA 0.530 45.641 45.100 0.019 0.000 0.896 161 G HN 2.286 nan 8.290 nan 0.000 0.522 162 G N 2.238 111.057 108.800 0.031 0.000 2.176 162 G HA2 -0.251 3.710 3.960 0.001 0.000 0.253 162 G HA3 -0.251 3.710 3.960 0.001 0.000 0.253 162 G C 1.227 176.153 174.900 0.042 0.000 0.979 162 G CA 0.444 45.563 45.100 0.033 0.000 0.641 162 G HN 0.700 nan 8.290 nan 0.000 0.530 163 R N -0.186 120.339 120.500 0.042 0.000 2.437 163 R HA 0.428 4.768 4.340 0.001 0.000 0.257 163 R C 1.597 177.932 176.300 0.059 0.000 0.927 163 R CA 0.951 57.079 56.100 0.046 0.000 1.078 163 R CB 0.678 31.000 30.300 0.037 0.000 1.161 163 R HN 1.368 nan 8.270 nan 0.000 0.529 164 G N 0.111 108.947 108.800 0.060 0.000 2.155 164 G HA2 -0.189 3.771 3.960 0.001 0.000 0.130 164 G HA3 -0.189 3.771 3.960 0.001 0.000 0.130 164 G C 0.847 175.765 174.900 0.029 0.000 1.027 164 G CA 0.126 45.268 45.100 0.070 0.000 0.705 164 G HN 0.289 nan 8.290 nan 0.000 0.496 165 A N -0.180 122.648 122.820 0.013 0.000 1.902 165 A HA 0.259 4.579 4.320 0.001 0.000 0.217 165 A C 2.521 180.102 177.584 -0.005 0.000 1.181 165 A CA 2.562 54.589 52.037 -0.018 0.000 0.623 165 A CB -0.372 18.629 19.000 0.001 0.000 0.818 165 A HN 1.047 nan 8.150 nan 0.000 0.443 166 V N 0.050 119.982 119.914 0.029 0.000 2.358 166 V HA -0.211 3.910 4.120 0.001 0.000 0.246 166 V C 2.651 178.771 176.094 0.045 0.000 1.047 166 V CA 2.244 64.567 62.300 0.039 0.000 1.035 166 V CB -0.802 31.054 31.823 0.055 0.000 0.658 166 V HN 0.663 nan 8.190 nan 0.000 0.452 167 R N 1.046 121.586 120.500 0.067 0.000 2.091 167 R HA -0.223 4.117 4.340 0.001 0.000 0.238 167 R C 2.212 178.562 176.300 0.085 0.000 1.136 167 R CA 2.314 58.479 56.100 0.109 0.000 0.959 167 R CB -0.717 29.674 30.300 0.152 0.000 0.856 167 R HN 0.656 nan 8.270 nan 0.000 0.437 168 E N -0.625 119.540 120.200 -0.058 0.000 2.085 168 E HA -0.165 4.185 4.350 0.001 0.000 0.194 168 E C 1.693 178.219 176.600 -0.123 0.000 0.994 168 E CA 1.809 57.997 56.400 -0.353 0.000 0.801 168 E CB 0.037 29.306 29.700 -0.717 0.000 0.743 168 E HN 0.256 nan 8.360 nan 0.000 0.453 169 V N 0.422 120.314 119.914 -0.038 0.000 2.358 169 V HA -0.296 3.825 4.120 0.001 0.000 0.246 169 V C 2.574 178.671 176.094 0.006 0.000 1.047 169 V CA 1.546 63.842 62.300 -0.006 0.000 1.035 169 V CB -0.484 31.358 31.823 0.032 0.000 0.658 169 V HN 0.537 nan 8.190 nan 0.000 0.452 170 C N 0.227 119.548 119.300 0.034 0.000 2.413 170 C HA -0.183 4.277 4.460 0.001 0.000 0.276 170 C C 2.566 177.596 174.990 0.068 0.000 1.236 170 C CA 1.025 60.072 59.018 0.049 0.000 1.735 170 C CB -1.084 26.697 27.740 0.068 0.000 2.031 170 C HN 0.583 nan 8.230 nan 0.000 0.474 171 D N 0.466 120.933 120.400 0.112 0.000 2.123 171 D HA -0.122 4.518 4.640 0.001 0.000 0.196 171 D C 1.896 178.254 176.300 0.097 0.000 0.992 171 D CA 0.962 55.053 54.000 0.153 0.000 0.833 171 D CB -0.532 40.453 40.800 0.308 0.000 0.954 171 D HN 0.380 nan 8.370 nan 0.000 0.455 172 L N 0.437 121.687 121.223 0.044 0.000 2.027 172 L HA -0.102 4.238 4.340 0.001 0.000 0.206 172 L C 2.176 179.028 176.870 -0.030 0.000 1.074 172 L CA 1.375 56.197 54.840 -0.031 0.000 0.745 172 L CB -0.450 41.507 42.059 -0.171 0.000 0.898 172 L HN 0.014 nan 8.230 nan 0.000 0.433 173 L N -1.207 120.005 121.223 -0.019 0.000 2.017 173 L HA -0.233 4.107 4.340 0.001 0.000 0.208 173 L C 2.536 179.408 176.870 0.004 0.000 1.073 173 L CA 1.378 56.212 54.840 -0.010 0.000 0.745 173 L CB -0.763 41.295 42.059 -0.002 0.000 0.894 173 L HN 0.294 nan 8.230 nan 0.000 0.432 174 L N -0.593 120.642 121.223 0.019 0.000 2.083 174 L HA -0.224 4.117 4.340 0.001 0.000 0.209 174 L C 2.587 179.471 176.870 0.023 0.000 1.083 174 L CA 0.745 55.599 54.840 0.024 0.000 0.752 174 L CB -0.495 41.587 42.059 0.039 0.000 0.899 174 L HN 0.245 nan 8.230 nan 0.000 0.433 175 L N 0.375 121.614 121.223 0.026 0.000 2.017 175 L HA -0.120 4.221 4.340 0.001 0.000 0.208 175 L C 2.633 179.508 176.870 0.009 0.000 1.073 175 L CA 2.015 56.868 54.840 0.021 0.000 0.745 175 L CB -0.688 41.388 42.059 0.028 0.000 0.894 175 L HN 0.128 nan 8.230 nan 0.000 0.432 176 A N -1.315 121.504 122.820 -0.001 0.000 2.019 176 A HA -0.205 4.116 4.320 0.001 0.000 0.219 176 A C 2.061 179.645 177.584 -0.001 0.000 1.164 176 A CA 1.719 53.752 52.037 -0.006 0.000 0.644 176 A CB -0.473 18.516 19.000 -0.018 0.000 0.805 176 A HN 0.708 nan 8.150 nan 0.000 0.449 177 Q N -1.657 118.145 119.800 0.002 0.000 2.220 177 Q HA 0.313 4.653 4.340 0.001 0.000 0.205 177 Q C 0.817 176.821 176.000 0.006 0.000 0.865 177 Q CA 0.205 56.010 55.803 0.004 0.000 0.960 177 Q CB 0.380 29.120 28.738 0.003 0.000 1.097 177 Q HN 0.803 nan 8.270 nan 0.000 0.493 178 G N 1.890 110.695 108.800 0.008 0.000 2.198 178 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 178 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 178 G C 0.494 175.401 174.900 0.011 0.000 1.025 178 G CA 0.598 45.704 45.100 0.009 0.000 0.769 178 G HN 0.322 nan 8.290 nan 0.000 0.507 179 K N -1.118 119.291 120.400 0.014 0.000 2.413 179 K HA 0.377 4.698 4.320 0.001 0.000 0.204 179 K C 1.995 178.610 176.600 0.025 0.000 1.041 179 K CA -0.241 56.056 56.287 0.015 0.000 1.082 179 K CB 0.338 32.844 32.500 0.010 0.000 0.871 179 K HN 0.218 nan 8.250 nan 0.000 0.535 180 L N 1.764 123.006 121.223 0.031 0.000 2.046 180 L HA -0.163 4.177 4.340 0.001 0.000 0.208 180 L C 1.427 178.328 176.870 0.052 0.000 1.077 180 L CA 2.028 56.896 54.840 0.048 0.000 0.747 180 L CB -0.106 41.981 42.059 0.047 0.000 0.896 180 L HN 0.156 nan 8.230 nan 0.000 0.432 181 D N -0.775 119.648 120.400 0.037 0.000 2.149 181 D HA -0.131 4.510 4.640 0.001 0.000 0.201 181 D C 1.968 178.291 176.300 0.037 0.000 0.972 181 D CA 0.962 54.984 54.000 0.036 0.000 0.835 181 D CB 0.107 40.921 40.800 0.024 0.000 0.966 181 D HN 0.408 nan 8.370 nan 0.000 0.476 182 E N 1.041 121.258 120.200 0.028 0.000 2.158 182 E HA 0.045 4.395 4.350 0.001 0.000 0.191 182 E C 0.906 177.516 176.600 0.017 0.000 0.982 182 E CA 0.034 56.446 56.400 0.020 0.000 0.823 182 E CB -0.283 29.424 29.700 0.012 0.000 0.766 182 E HN 0.103 nan 8.360 nan 0.000 0.468 183 A N 2.262 125.093 122.820 0.019 0.000 2.511 183 A HA 0.090 4.410 4.320 0.001 0.000 0.242 183 A C 0.262 177.835 177.584 -0.020 0.000 1.069 183 A CA 0.256 52.290 52.037 -0.006 0.000 0.763 183 A CB 0.252 19.249 19.000 -0.005 0.000 1.001 183 A HN -0.162 nan 8.150 nan 0.000 0.498 184 K N 1.663 122.018 120.400 -0.076 0.000 2.358 184 K HA 0.572 4.892 4.320 0.001 0.000 0.260 184 K C 0.073 176.508 176.600 -0.276 0.000 0.956 184 K CA -0.060 56.160 56.287 -0.111 0.000 0.834 184 K CB 2.040 34.509 32.500 -0.051 0.000 1.102 184 K HN 0.883 nan 8.250 nan 0.000 0.431 185 G N 1.579 110.034 108.800 -0.574 0.000 2.714 185 G HA2 0.544 4.505 3.960 0.001 0.000 0.292 185 G HA3 0.544 4.505 3.960 0.001 0.000 0.292 185 G C -1.262 173.393 174.900 -0.407 0.000 1.308 185 G CA -0.461 44.171 45.100 -0.779 0.000 0.964 185 G HN 0.329 nan 8.290 nan 0.000 0.484 186 Q N -0.272 119.412 119.800 -0.194 0.000 2.333 186 Q HA 0.510 4.851 4.340 0.001 0.000 0.267 186 Q C -0.067 176.036 176.000 0.170 0.000 1.012 186 Q CA -0.478 55.350 55.803 0.042 0.000 0.824 186 Q CB 2.078 30.820 28.738 0.006 0.000 1.290 186 Q HN 0.447 nan 8.270 nan 0.000 0.449 187 S N 3.950 119.812 115.700 0.269 0.000 3.900 187 S HA 0.369 4.840 4.470 0.001 0.000 0.248 187 S C -0.172 174.496 174.600 0.113 0.000 1.310 187 S CA -0.294 58.035 58.200 0.216 0.000 0.915 187 S CB -1.125 62.161 63.200 0.144 0.000 1.588 187 S HN 0.524 nan 8.310 nan 0.000 0.472 188 I N 0.000 120.624 120.570 0.091 0.000 2.984 188 I HA 0.000 4.171 4.170 0.001 0.000 0.288 188 I CA 0.000 61.330 61.300 0.050 0.000 1.566 188 I CB 0.000 38.014 38.000 0.024 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494