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 1z7g_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKX DATA SEQUENCE XXXXXXXXXI KVIGGDDLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTXXXXXY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.560 174.600 -0.067 0.000 1.055 4 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 P HA 0.207 nan 4.420 nan 0.000 0.233 5 P C 1.056 178.321 177.300 -0.059 0.000 1.167 5 P CA 1.259 64.328 63.100 -0.053 0.000 0.770 5 P CB -0.142 31.532 31.700 -0.042 0.000 0.837 6 G N -0.720 108.035 108.800 -0.075 0.000 2.593 6 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 6 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 6 G C -0.462 174.349 174.900 -0.148 0.000 1.312 6 G CA -0.488 44.536 45.100 -0.126 0.000 0.896 6 G HN 0.052 nan 8.290 nan 0.000 0.574 7 V N 0.877 120.635 119.914 -0.260 0.000 2.421 7 V HA 0.362 4.482 4.120 0.000 0.000 0.271 7 V C 0.981 177.050 176.094 -0.042 0.000 1.031 7 V CA -0.099 62.086 62.300 -0.190 0.000 1.032 7 V CB 0.809 32.426 31.823 -0.343 0.000 1.009 7 V HN 0.772 nan 8.190 nan 0.000 0.477 8 V N 7.012 126.913 119.914 -0.022 0.000 2.432 8 V HA 0.345 4.465 4.120 0.000 0.000 0.275 8 V C 0.183 176.281 176.094 0.007 0.000 1.043 8 V CA -0.439 61.864 62.300 0.006 0.000 0.925 8 V CB 1.431 33.249 31.823 -0.009 0.000 0.985 8 V HN 0.552 nan 8.190 nan 0.000 0.466 9 I N 4.906 125.489 120.570 0.021 0.000 2.330 9 I HA 0.258 4.428 4.170 0.000 0.000 0.286 9 I C 0.866 176.983 176.117 0.001 0.000 1.025 9 I CA 0.000 61.274 61.300 -0.043 0.000 1.197 9 I CB 1.296 39.217 38.000 -0.130 0.000 1.358 9 I HN 0.770 nan 8.210 nan 0.000 0.467 10 S N 3.675 119.364 115.700 -0.019 0.000 2.569 10 S HA 0.033 4.503 4.470 0.000 0.000 0.274 10 S C 0.711 175.339 174.600 0.046 0.000 1.353 10 S CA -0.258 57.946 58.200 0.008 0.000 1.023 10 S CB 0.820 64.013 63.200 -0.011 0.000 0.876 10 S HN 0.553 nan 8.310 nan 0.000 0.540 11 D N 0.316 120.745 120.400 0.049 0.000 2.264 11 D HA -0.023 4.617 4.640 0.000 0.000 0.208 11 D C 0.986 177.320 176.300 0.057 0.000 0.966 11 D CA 1.017 55.057 54.000 0.067 0.000 0.864 11 D CB -0.120 40.704 40.800 0.040 0.000 0.933 11 D HN 0.588 nan 8.370 nan 0.000 0.499 12 D N 0.492 120.909 120.400 0.029 0.000 2.289 12 D HA -0.082 4.558 4.640 0.000 0.000 0.207 12 D C 0.691 176.996 176.300 0.008 0.000 0.966 12 D CA 0.376 54.384 54.000 0.014 0.000 0.868 12 D CB -0.095 40.704 40.800 -0.003 0.000 0.943 12 D HN 0.190 nan 8.370 nan 0.000 0.514 13 E N 2.799 122.998 120.200 -0.002 0.000 2.383 13 E HA -0.032 4.318 4.350 0.000 0.000 0.257 13 E C -1.391 175.220 176.600 0.019 0.000 1.079 13 E CA -0.957 55.408 56.400 -0.059 0.000 0.934 13 E CB 1.060 30.660 29.700 -0.166 0.000 0.978 13 E HN 0.034 nan 8.360 nan 0.000 0.462 14 P HA 0.070 nan 4.420 nan 0.000 0.218 14 P C 0.310 177.666 177.300 0.093 0.000 1.152 14 P CA 1.193 64.324 63.100 0.052 0.000 0.826 14 P CB 0.226 31.927 31.700 0.001 0.000 0.790 15 G N -0.850 107.904 108.800 -0.078 0.000 2.498 15 G HA2 -0.105 3.855 3.960 0.000 0.000 0.651 15 G HA3 -0.105 3.855 3.960 0.000 0.000 0.651 15 G C -1.541 173.273 174.900 -0.143 0.000 1.284 15 G CA -0.917 44.119 45.100 -0.106 0.000 0.950 15 G HN 0.080 nan 8.290 nan 0.000 0.511 16 Y N 0.896 121.217 120.300 0.036 0.000 2.310 16 Y HA 0.443 4.994 4.550 0.000 0.000 0.326 16 Y C 1.101 177.074 175.900 0.123 0.000 1.151 16 Y CA 0.051 58.219 58.100 0.113 0.000 1.195 16 Y CB 1.117 39.726 38.460 0.248 0.000 1.210 16 Y HN 0.601 nan 8.280 nan 0.000 0.483 17 D N 2.393 122.953 120.400 0.268 0.000 2.443 17 D HA -0.030 4.610 4.640 0.000 0.000 0.239 17 D C 0.927 177.357 176.300 0.216 0.000 1.136 17 D CA 0.312 54.419 54.000 0.178 0.000 0.879 17 D CB 1.070 41.941 40.800 0.118 0.000 1.195 17 D HN 0.671 nan 8.370 nan 0.000 0.443 18 L N 2.426 123.745 121.223 0.159 0.000 2.131 18 L HA -0.172 4.168 4.340 0.000 0.000 0.210 18 L C 1.648 178.602 176.870 0.141 0.000 1.092 18 L CA 0.861 55.796 54.840 0.159 0.000 0.759 18 L CB -0.224 41.910 42.059 0.124 0.000 0.903 18 L HN 0.421 nan 8.230 nan 0.000 0.435 19 D N 0.055 120.513 120.400 0.096 0.000 2.371 19 D HA -0.073 4.567 4.640 0.000 0.000 0.221 19 D C 2.063 178.361 176.300 -0.004 0.000 0.986 19 D CA 0.860 54.889 54.000 0.050 0.000 0.899 19 D CB 0.166 40.986 40.800 0.033 0.000 0.902 19 D HN 0.397 nan 8.370 nan 0.000 0.530 20 L N -0.922 120.288 121.223 -0.021 0.000 2.567 20 L HA 0.132 4.472 4.340 0.000 0.000 0.225 20 L C 0.176 176.667 176.870 -0.631 0.000 1.119 20 L CA 0.269 54.942 54.840 -0.279 0.000 0.871 20 L CB 0.115 42.002 42.059 -0.287 0.000 1.036 20 L HN -0.154 nan 8.230 nan 0.000 0.459 21 F N -1.406 118.503 119.950 -0.068 0.000 2.640 21 F HA 0.522 5.049 4.527 0.000 0.000 0.324 21 F C 0.531 176.322 175.800 -0.015 0.000 1.077 21 F CA -1.226 56.712 58.000 -0.104 0.000 0.965 21 F CB 0.622 39.439 39.000 -0.304 0.000 1.351 21 F HN -0.317 nan 8.300 nan 0.000 0.487 22 C N 3.515 122.977 119.300 0.271 0.000 2.349 22 C HA 0.783 5.243 4.460 0.000 0.000 0.348 22 C C -0.263 174.901 174.990 0.290 0.000 1.223 22 C CA -0.349 58.801 59.018 0.220 0.000 1.746 22 C CB -1.259 26.594 27.740 0.188 0.000 2.360 22 C HN 0.410 nan 8.230 nan 0.000 0.533 23 I N 4.706 125.399 120.570 0.205 0.000 2.608 23 I HA 0.456 4.626 4.170 0.000 0.000 0.295 23 I C -2.162 174.025 176.117 0.117 0.000 1.049 23 I CA -2.477 58.955 61.300 0.220 0.000 1.063 23 I CB 1.555 39.691 38.000 0.226 0.000 1.248 23 I HN 0.479 nan 8.210 nan 0.000 0.424 24 P HA 0.173 nan 4.420 nan 0.000 0.264 24 P C 0.675 177.835 177.300 -0.232 0.000 1.193 24 P CA -0.062 62.919 63.100 -0.199 0.000 0.763 24 P CB 0.588 32.039 31.700 -0.415 0.000 0.810 25 N N 1.750 120.310 118.700 -0.232 0.000 2.137 25 N HA -0.186 4.554 4.740 0.000 0.000 0.190 25 N C 1.480 176.944 175.510 -0.077 0.000 1.017 25 N CA 1.273 54.261 53.050 -0.103 0.000 0.859 25 N CB -0.621 37.831 38.487 -0.059 0.000 1.002 25 N HN 0.693 nan 8.380 nan 0.000 0.428 26 H N -2.202 116.805 119.070 -0.106 0.000 2.567 26 H HA -0.019 4.537 4.556 0.000 0.000 0.276 26 H C 0.451 175.730 175.328 -0.082 0.000 1.016 26 H CA 0.437 56.394 56.048 -0.153 0.000 1.186 26 H CB -0.371 29.226 29.762 -0.274 0.000 1.351 26 H HN 0.420 nan 8.280 nan 0.000 0.605 27 Y N -0.092 120.355 120.300 0.244 0.000 2.500 27 Y HA 0.376 4.926 4.550 0.000 0.000 0.246 27 Y C 2.449 178.491 175.900 0.236 0.000 1.146 27 Y CA -0.184 58.110 58.100 0.323 0.000 1.230 27 Y CB 0.705 39.396 38.460 0.384 0.000 1.214 27 Y HN 0.295 nan 8.280 nan 0.000 0.526 28 A N 0.667 123.652 122.820 0.275 0.000 1.958 28 A HA -0.226 4.094 4.320 0.000 0.000 0.221 28 A C 1.810 179.498 177.584 0.172 0.000 1.178 28 A CA 1.995 54.144 52.037 0.188 0.000 0.642 28 A CB -0.194 18.877 19.000 0.118 0.000 0.816 28 A HN 0.293 nan 8.150 nan 0.000 0.453 29 E N -0.434 119.874 120.200 0.179 0.000 2.481 29 E HA 0.025 4.375 4.350 0.000 0.000 0.198 29 E C 0.182 176.874 176.600 0.153 0.000 1.027 29 E CA 0.191 56.669 56.400 0.131 0.000 0.900 29 E CB 0.048 29.799 29.700 0.085 0.000 0.993 29 E HN 0.623 nan 8.360 nan 0.000 0.482 30 D N 0.311 120.871 120.400 0.267 0.000 2.339 30 D HA 0.112 4.752 4.640 0.000 0.000 0.217 30 D C 0.590 177.044 176.300 0.257 0.000 1.050 30 D CA 0.265 54.468 54.000 0.337 0.000 0.856 30 D CB 1.072 42.272 40.800 0.668 0.000 0.922 30 D HN 0.122 nan 8.370 nan 0.000 0.518 31 L N 0.176 121.505 121.223 0.177 0.000 2.354 31 L HA 0.310 4.650 4.340 0.000 0.000 0.264 31 L C 1.334 178.235 176.870 0.051 0.000 1.008 31 L CA -0.672 54.211 54.840 0.071 0.000 0.819 31 L CB 2.995 45.099 42.059 0.074 0.000 1.339 31 L HN -0.275 nan 8.230 nan 0.000 0.420 32 E N 1.617 121.823 120.200 0.011 0.000 2.057 32 E HA 0.102 4.452 4.350 0.000 0.000 0.190 32 E C -0.189 176.439 176.600 0.045 0.000 0.969 32 E CA 0.492 56.902 56.400 0.018 0.000 0.812 32 E CB 0.634 30.326 29.700 -0.013 0.000 0.777 32 E HN 0.651 nan 8.360 nan 0.000 0.455 33 R N -1.561 118.967 120.500 0.048 0.000 2.774 33 R HA 0.318 4.659 4.340 0.000 0.000 0.279 33 R C -1.439 174.918 176.300 0.095 0.000 1.022 33 R CA -0.838 55.317 56.100 0.091 0.000 0.855 33 R CB 0.851 31.221 30.300 0.116 0.000 1.279 33 R HN -0.137 nan 8.270 nan 0.000 0.485 34 V N 2.027 122.007 119.914 0.109 0.000 2.432 34 V HA 0.178 4.299 4.120 0.000 0.000 0.271 34 V C 0.229 176.421 176.094 0.163 0.000 1.046 34 V CA -0.006 62.314 62.300 0.033 0.000 0.945 34 V CB 0.618 32.296 31.823 -0.242 0.000 0.992 34 V HN 0.617 nan 8.190 nan 0.000 0.471 35 F N 4.782 124.680 119.950 -0.086 0.000 2.220 35 F HA 0.343 4.870 4.527 0.000 0.000 0.290 35 F C 0.851 176.583 175.800 -0.113 0.000 1.080 35 F CA 0.810 58.761 58.000 -0.082 0.000 1.318 35 F CB 0.628 39.554 39.000 -0.123 0.000 1.063 35 F HN 0.230 nan 8.300 nan 0.000 0.498 36 I N 1.416 121.923 120.570 -0.106 0.000 2.503 36 I HA 0.279 4.450 4.170 0.000 0.000 0.282 36 I C -2.686 173.251 176.117 -0.300 0.000 1.059 36 I CA -2.614 58.494 61.300 -0.319 0.000 1.081 36 I CB 0.869 38.489 38.000 -0.632 0.000 1.210 36 I HN -0.190 nan 8.210 nan 0.000 0.450 37 P HA 0.037 nan 4.420 nan 0.000 0.266 37 P C 1.220 178.488 177.300 -0.053 0.000 1.195 37 P CA 0.207 63.107 63.100 -0.334 0.000 0.768 37 P CB 0.584 31.901 31.700 -0.639 0.000 0.838 38 H N 3.082 122.235 119.070 0.138 0.000 2.357 38 H HA -0.189 4.367 4.556 0.000 0.000 0.296 38 H C 1.901 177.200 175.328 -0.049 0.000 1.108 38 H CA 2.522 58.523 56.048 -0.078 0.000 1.273 38 H CB -0.547 29.129 29.762 -0.143 0.000 1.367 38 H HN 0.566 nan 8.280 nan 0.000 0.498 39 G N 1.054 109.848 108.800 -0.010 0.000 2.422 39 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 39 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 39 G C 1.840 176.700 174.900 -0.067 0.000 1.146 39 G CA 0.735 45.813 45.100 -0.036 0.000 0.769 39 G HN 0.412 nan 8.290 nan 0.000 0.547 40 L N 0.679 121.869 121.223 -0.055 0.000 2.093 40 L HA 0.148 4.488 4.340 0.000 0.000 0.208 40 L C 2.670 179.591 176.870 0.085 0.000 1.085 40 L CA 1.139 55.992 54.840 0.022 0.000 0.755 40 L CB -0.305 41.771 42.059 0.029 0.000 0.904 40 L HN 0.257 nan 8.230 nan 0.000 0.435 41 I N -1.395 119.115 120.570 -0.100 0.000 2.226 41 I HA -0.324 3.846 4.170 0.000 0.000 0.245 41 I C 2.324 178.410 176.117 -0.053 0.000 1.100 41 I CA 1.069 62.304 61.300 -0.109 0.000 1.374 41 I CB -0.350 37.298 38.000 -0.587 0.000 1.057 41 I HN 0.279 nan 8.210 nan 0.000 0.413 42 M N 0.016 119.515 119.600 -0.169 0.000 2.067 42 M HA -0.212 4.268 4.480 0.000 0.000 0.260 42 M C 1.966 178.246 176.300 -0.034 0.000 1.069 42 M CA 1.807 57.099 55.300 -0.014 0.000 1.117 42 M CB -1.343 31.237 32.600 -0.032 0.000 1.334 42 M HN 0.187 nan 8.290 nan 0.000 0.407 43 D N -0.243 120.129 120.400 -0.046 0.000 2.123 43 D HA -0.180 4.460 4.640 0.000 0.000 0.196 43 D C 2.115 178.338 176.300 -0.129 0.000 0.992 43 D CA 1.250 55.197 54.000 -0.089 0.000 0.833 43 D CB -0.320 40.461 40.800 -0.032 0.000 0.954 43 D HN 0.146 nan 8.370 nan 0.000 0.455 44 R N 0.595 121.059 120.500 -0.059 0.000 2.075 44 R HA -0.041 4.299 4.340 0.000 0.000 0.232 44 R C 2.064 178.302 176.300 -0.102 0.000 1.126 44 R CA 1.608 57.631 56.100 -0.129 0.000 0.963 44 R CB -1.011 29.135 30.300 -0.257 0.000 0.858 44 R HN 0.046 nan 8.270 nan 0.000 0.435 45 T N 0.597 115.142 114.554 -0.015 0.000 2.788 45 T HA -0.147 4.203 4.350 0.000 0.000 0.268 45 T C 1.500 176.060 174.700 -0.233 0.000 1.044 45 T CA 1.550 63.681 62.100 0.052 0.000 1.139 45 T CB -0.224 68.807 68.868 0.272 0.000 0.867 45 T HN 0.507 nan 8.240 nan 0.000 0.454 46 E N 0.697 120.506 120.200 -0.651 0.000 2.110 46 E HA -0.209 4.141 4.350 0.000 0.000 0.193 46 E C 2.347 178.713 176.600 -0.389 0.000 0.988 46 E CA 0.949 56.757 56.400 -0.986 0.000 0.804 46 E CB 0.015 29.045 29.700 -1.116 0.000 0.745 46 E HN 0.137 nan 8.360 nan 0.000 0.458 47 R N 0.624 120.972 120.500 -0.254 0.000 2.090 47 R HA -0.011 4.329 4.340 0.000 0.000 0.228 47 R C 2.227 178.462 176.300 -0.109 0.000 1.110 47 R CA 1.160 57.172 56.100 -0.148 0.000 0.973 47 R CB -0.573 29.656 30.300 -0.118 0.000 0.869 47 R HN 0.277 nan 8.270 nan 0.000 0.440 48 L N -0.021 121.146 121.223 -0.093 0.000 2.083 48 L HA -0.110 4.230 4.340 0.000 0.000 0.209 48 L C 2.452 179.225 176.870 -0.162 0.000 1.083 48 L CA 1.362 56.161 54.840 -0.068 0.000 0.752 48 L CB -0.731 41.350 42.059 0.037 0.000 0.899 48 L HN 0.316 nan 8.230 nan 0.000 0.433 49 A N 0.315 123.059 122.820 -0.126 0.000 1.883 49 A HA -0.228 4.092 4.320 0.000 0.000 0.217 49 A C 2.399 179.914 177.584 -0.114 0.000 1.186 49 A CA 1.659 53.634 52.037 -0.103 0.000 0.624 49 A CB -0.485 18.509 19.000 -0.010 0.000 0.822 49 A HN 0.325 nan 8.150 nan 0.000 0.444 50 R N -0.489 119.953 120.500 -0.097 0.000 2.081 50 R HA -0.113 4.227 4.340 0.000 0.000 0.235 50 R C 1.657 177.917 176.300 -0.066 0.000 1.131 50 R CA 1.449 57.509 56.100 -0.068 0.000 0.960 50 R CB -0.389 29.878 30.300 -0.055 0.000 0.856 50 R HN 0.485 nan 8.270 nan 0.000 0.436 51 D N 0.081 120.436 120.400 -0.076 0.000 2.117 51 D HA -0.118 4.523 4.640 0.000 0.000 0.197 51 D C 1.962 178.192 176.300 -0.118 0.000 0.987 51 D CA 0.963 54.959 54.000 -0.007 0.000 0.829 51 D CB -0.222 40.645 40.800 0.112 0.000 0.961 51 D HN -0.009 nan 8.370 nan 0.000 0.460 52 V N 1.059 120.695 119.914 -0.464 0.000 2.295 52 V HA -0.230 3.890 4.120 0.000 0.000 0.246 52 V C 2.420 178.416 176.094 -0.164 0.000 1.049 52 V CA 1.219 63.174 62.300 -0.576 0.000 1.024 52 V CB -0.290 31.189 31.823 -0.573 0.000 0.648 52 V HN 0.211 nan 8.190 nan 0.000 0.447 53 M N -0.463 119.068 119.600 -0.114 0.000 2.229 53 M HA -0.140 4.340 4.480 0.000 0.000 0.264 53 M C 2.142 178.432 176.300 -0.016 0.000 1.063 53 M CA 1.549 56.819 55.300 -0.048 0.000 1.114 53 M CB -1.153 31.421 32.600 -0.044 0.000 1.387 53 M HN 0.340 nan 8.290 nan 0.000 0.420 54 K N 0.696 121.095 120.400 -0.002 0.000 2.026 54 K HA -0.171 4.149 4.320 0.000 0.000 0.208 54 K C 1.594 178.229 176.600 0.058 0.000 1.048 54 K CA 1.497 57.800 56.287 0.026 0.000 0.929 54 K CB 0.127 32.652 32.500 0.041 0.000 0.713 54 K HN 0.416 nan 8.250 nan 0.000 0.439 55 E N -0.678 119.587 120.200 0.108 0.000 2.250 55 E HA -0.019 4.331 4.350 0.000 0.000 0.192 55 E C 1.594 178.283 176.600 0.149 0.000 0.986 55 E CA 0.750 57.241 56.400 0.151 0.000 0.849 55 E CB 0.264 30.117 29.700 0.255 0.000 0.797 55 E HN 0.352 nan 8.360 nan 0.000 0.482 56 M N 0.026 119.700 119.600 0.124 0.000 2.292 56 M HA 0.203 4.683 4.480 0.000 0.000 0.286 56 M C 1.111 177.460 176.300 0.083 0.000 1.002 56 M CA -0.261 55.118 55.300 0.132 0.000 1.029 56 M CB 1.196 33.873 32.600 0.129 0.000 1.537 56 M HN -0.068 nan 8.290 nan 0.000 0.543 57 G N -0.158 108.651 108.800 0.016 0.000 2.684 57 G HA2 0.382 4.342 3.960 0.000 0.000 0.255 57 G HA3 0.382 4.342 3.960 0.000 0.000 0.255 57 G C 1.012 175.813 174.900 -0.164 0.000 1.219 57 G CA 0.328 45.402 45.100 -0.043 0.000 0.901 57 G HN 0.545 nan 8.290 nan 0.000 0.548 58 G N -1.347 107.338 108.800 -0.193 0.000 2.234 58 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 58 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 58 G C 0.454 175.083 174.900 -0.452 0.000 0.987 58 G CA 1.004 45.892 45.100 -0.354 0.000 0.625 58 G HN 0.979 nan 8.290 nan 0.000 0.532 59 H N -1.086 118.007 119.070 0.038 0.000 2.907 59 H HA 0.468 5.024 4.556 0.000 0.000 0.361 59 H C -0.439 174.946 175.328 0.094 0.000 1.194 59 H CA -0.851 55.235 56.048 0.063 0.000 1.152 59 H CB 0.785 30.587 29.762 0.068 0.000 1.867 59 H HN 0.170 nan 8.280 nan 0.000 0.561 60 H N 1.657 120.817 119.070 0.151 0.000 3.082 60 H HA 0.131 4.687 4.556 0.000 0.000 0.275 60 H C -0.219 175.150 175.328 0.068 0.000 1.032 60 H CA 0.307 56.401 56.048 0.076 0.000 1.477 60 H CB -0.619 29.174 29.762 0.052 0.000 1.520 60 H HN 0.343 nan 8.280 nan 0.000 0.521 61 I N 5.699 126.485 120.570 0.360 0.000 2.385 61 I HA 0.101 4.271 4.170 0.000 0.000 0.294 61 I C -0.122 176.136 176.117 0.236 0.000 0.988 61 I CA -0.856 60.578 61.300 0.224 0.000 1.265 61 I CB 1.679 39.751 38.000 0.119 0.000 1.388 61 I HN 0.211 nan 8.210 nan 0.000 0.480 62 V N 5.997 125.978 119.914 0.111 0.000 2.350 62 V HA 0.451 4.571 4.120 0.000 0.000 0.285 62 V C 0.283 176.401 176.094 0.041 0.000 1.014 62 V CA -0.603 61.731 62.300 0.057 0.000 0.831 62 V CB 1.424 33.230 31.823 -0.029 0.000 1.000 62 V HN 0.823 nan 8.190 nan 0.000 0.433 63 A N 6.430 129.273 122.820 0.040 0.000 2.279 63 A HA 0.698 5.019 4.320 0.000 0.000 0.306 63 A C -0.668 176.915 177.584 -0.001 0.000 1.300 63 A CA -0.339 51.711 52.037 0.022 0.000 0.925 63 A CB 0.048 19.063 19.000 0.025 0.000 1.152 63 A HN 0.619 nan 8.150 nan 0.000 0.544 64 L N 3.493 124.702 121.223 -0.023 0.000 2.270 64 L HA 0.280 4.620 4.340 0.000 0.000 0.286 64 L C -0.397 176.382 176.870 -0.152 0.000 1.059 64 L CA -0.271 54.538 54.840 -0.053 0.000 0.839 64 L CB 0.269 42.306 42.059 -0.035 0.000 1.221 64 L HN 0.701 nan 8.230 nan 0.000 0.431 65 C N 3.609 122.734 119.300 -0.292 0.000 2.285 65 C HA 0.414 4.874 4.460 0.000 0.000 0.335 65 C C 0.679 175.297 174.990 -0.620 0.000 1.267 65 C CA -1.197 57.305 59.018 -0.861 0.000 1.762 65 C CB 0.568 27.286 27.740 -1.703 0.000 2.365 65 C HN 0.441 nan 8.230 nan 0.000 0.527 66 V N 6.298 126.018 119.914 -0.323 0.000 2.370 66 V HA 0.106 4.226 4.120 0.000 0.000 0.257 66 V C 0.441 176.618 176.094 0.138 0.000 1.064 66 V CA 0.106 62.385 62.300 -0.034 0.000 0.975 66 V CB -0.092 31.765 31.823 0.057 0.000 1.067 66 V HN 0.684 nan 8.190 nan 0.000 0.485 67 L N 6.043 127.308 121.223 0.069 0.000 2.462 67 L HA 0.248 4.588 4.340 0.000 0.000 0.272 67 L C 1.045 177.983 176.870 0.114 0.000 1.166 67 L CA 0.385 55.312 54.840 0.144 0.000 0.880 67 L CB 0.184 42.297 42.059 0.089 0.000 1.142 67 L HN 0.643 nan 8.230 nan 0.000 0.473 68 K N 2.095 122.555 120.400 0.100 0.000 2.562 68 K HA 0.259 4.579 4.320 0.000 0.000 0.201 68 K C 0.842 177.458 176.600 0.026 0.000 1.131 68 K CA 0.397 56.715 56.287 0.053 0.000 1.059 68 K CB 1.399 33.924 32.500 0.041 0.000 0.913 68 K HN 0.961 nan 8.250 nan 0.000 0.563 69 G N 0.607 109.426 108.800 0.032 0.000 2.380 69 G HA2 -0.176 3.784 3.960 0.000 0.000 0.197 69 G HA3 -0.176 3.784 3.960 0.000 0.000 0.197 69 G C 0.313 175.216 174.900 0.005 0.000 1.001 69 G CA -0.384 44.731 45.100 0.024 0.000 0.668 69 G HN 0.400 nan 8.290 nan 0.000 0.483 70 G N -0.766 107.988 108.800 -0.076 0.000 2.471 70 G HA2 0.699 4.659 3.960 0.000 0.000 0.332 70 G HA3 0.699 4.659 3.960 0.000 0.000 0.332 70 G C 0.045 174.811 174.900 -0.224 0.000 1.176 70 G CA 0.052 45.035 45.100 -0.195 0.000 0.949 70 G HN 1.075 nan 8.290 nan 0.000 0.488 71 Y N -1.801 118.346 120.300 -0.254 0.000 2.435 71 Y HA 0.431 4.981 4.550 0.000 0.000 0.270 71 Y C 2.001 177.781 175.900 -0.200 0.000 1.093 71 Y CA -0.166 57.833 58.100 -0.169 0.000 1.226 71 Y CB 0.004 38.505 38.460 0.070 0.000 1.289 71 Y HN 0.315 nan 8.280 nan 0.000 0.529 72 K N 1.418 121.166 120.400 -1.086 0.000 2.015 72 K HA -0.211 4.109 4.320 0.000 0.000 0.216 72 K C 1.806 178.192 176.600 -0.356 0.000 1.052 72 K CA 2.153 57.938 56.287 -0.837 0.000 0.937 72 K CB -1.018 30.749 32.500 -1.222 0.000 0.719 72 K HN 0.435 nan 8.250 nan 0.000 0.446 73 F N 0.881 120.513 119.950 -0.530 0.000 2.126 73 F HA -0.169 4.358 4.527 0.000 0.000 0.299 73 F C 2.096 177.933 175.800 0.061 0.000 1.096 73 F CA 1.287 59.230 58.000 -0.095 0.000 1.255 73 F CB -0.689 38.257 39.000 -0.090 0.000 0.997 73 F HN 0.015 nan 8.300 nan 0.000 0.479 74 F N 0.111 119.994 119.950 -0.112 0.000 2.095 74 F HA -0.241 4.286 4.527 0.000 0.000 0.298 74 F C 2.656 178.435 175.800 -0.035 0.000 1.104 74 F CA 0.689 58.603 58.000 -0.143 0.000 1.232 74 F CB -1.120 37.815 39.000 -0.109 0.000 0.987 74 F HN 0.081 nan 8.300 nan 0.000 0.475 75 A N 0.286 123.267 122.820 0.269 0.000 1.877 75 A HA -0.215 4.106 4.320 0.000 0.000 0.216 75 A C 1.828 179.473 177.584 0.103 0.000 1.186 75 A CA 2.181 54.355 52.037 0.228 0.000 0.620 75 A CB -0.820 18.364 19.000 0.307 0.000 0.822 75 A HN 0.273 nan 8.150 nan 0.000 0.443 76 D N -0.547 119.906 120.400 0.089 0.000 2.097 76 D HA -0.108 4.532 4.640 0.000 0.000 0.197 76 D C 1.884 178.241 176.300 0.096 0.000 0.984 76 D CA 1.258 55.314 54.000 0.094 0.000 0.826 76 D CB -0.481 40.481 40.800 0.270 0.000 0.973 76 D HN 0.320 nan 8.370 nan 0.000 0.460 77 L N 0.741 121.939 121.223 -0.042 0.000 2.012 77 L HA -0.123 4.217 4.340 0.000 0.000 0.210 77 L C 2.196 179.072 176.870 0.010 0.000 1.073 77 L CA 1.458 56.253 54.840 -0.075 0.000 0.748 77 L CB -0.610 41.183 42.059 -0.443 0.000 0.891 77 L HN 0.012 nan 8.230 nan 0.000 0.431 78 L N -0.724 120.499 121.223 0.001 0.000 2.083 78 L HA -0.210 4.130 4.340 0.000 0.000 0.209 78 L C 2.241 179.119 176.870 0.014 0.000 1.083 78 L CA 1.198 56.053 54.840 0.025 0.000 0.752 78 L CB -0.849 41.248 42.059 0.064 0.000 0.899 78 L HN 0.302 nan 8.230 nan 0.000 0.433 79 D N -0.586 119.805 120.400 -0.016 0.000 2.117 79 D HA -0.202 4.439 4.640 0.000 0.000 0.197 79 D C 2.098 178.339 176.300 -0.099 0.000 0.987 79 D CA 1.520 55.465 54.000 -0.091 0.000 0.829 79 D CB -0.243 40.445 40.800 -0.187 0.000 0.961 79 D HN 0.335 nan 8.370 nan 0.000 0.460 80 Y N 0.390 120.689 120.300 -0.000 0.000 2.242 80 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 80 Y C 2.410 178.296 175.900 -0.024 0.000 1.137 80 Y CA 0.141 58.236 58.100 -0.009 0.000 1.181 80 Y CB 0.069 38.522 38.460 -0.011 0.000 0.989 80 Y HN -0.042 nan 8.280 nan 0.000 0.527 81 I N 0.456 121.095 120.570 0.116 0.000 2.179 81 I HA -0.283 3.887 4.170 0.000 0.000 0.242 81 I C 2.013 178.144 176.117 0.024 0.000 1.088 81 I CA 1.687 63.012 61.300 0.041 0.000 1.357 81 I CB -0.938 37.066 38.000 0.006 0.000 1.051 81 I HN 0.210 nan 8.210 nan 0.000 0.409 82 K N 0.748 121.156 120.400 0.014 0.000 2.097 82 K HA -0.096 4.224 4.320 0.000 0.000 0.206 82 K C 2.167 178.768 176.600 0.002 0.000 1.049 82 K CA 1.411 57.697 56.287 -0.003 0.000 0.933 82 K CB -0.213 32.279 32.500 -0.014 0.000 0.717 82 K HN 0.300 nan 8.250 nan 0.000 0.442 83 A N 0.881 123.710 122.820 0.015 0.000 1.972 83 A HA -0.124 4.197 4.320 0.000 0.000 0.219 83 A C 2.010 179.612 177.584 0.029 0.000 1.169 83 A CA 1.246 53.297 52.037 0.023 0.000 0.635 83 A CB -0.468 18.560 19.000 0.047 0.000 0.810 83 A HN 0.168 nan 8.150 nan 0.000 0.446 84 L N -0.420 120.823 121.223 0.034 0.000 2.095 84 L HA -0.112 4.228 4.340 0.000 0.000 0.204 84 L C 2.520 179.391 176.870 0.000 0.000 1.080 84 L CA 1.122 55.973 54.840 0.018 0.000 0.759 84 L CB -0.550 41.518 42.059 0.015 0.000 0.914 84 L HN 0.509 nan 8.230 nan 0.000 0.439 85 N N 1.153 119.849 118.700 -0.006 0.000 2.272 85 N HA -0.206 4.534 4.740 0.000 0.000 0.185 85 N C 1.880 177.379 175.510 -0.018 0.000 1.014 85 N CA 1.213 54.252 53.050 -0.018 0.000 0.870 85 N CB 0.094 38.567 38.487 -0.024 0.000 0.975 85 N HN 0.315 nan 8.380 nan 0.000 0.433 86 R N 0.111 120.604 120.500 -0.011 0.000 2.120 86 R HA 0.042 4.382 4.340 0.000 0.000 0.234 86 R C 1.223 177.517 176.300 -0.010 0.000 1.123 86 R CA 1.136 57.230 56.100 -0.011 0.000 0.975 86 R CB -0.122 30.174 30.300 -0.007 0.000 0.866 86 R HN 0.314 nan 8.270 nan 0.000 0.446 87 N N 0.343 119.039 118.700 -0.007 0.000 2.461 87 N HA -0.043 4.697 4.740 0.000 0.000 0.188 87 N C 0.253 175.756 175.510 -0.011 0.000 1.134 87 N CA 0.256 53.302 53.050 -0.007 0.000 0.878 87 N CB 0.298 38.784 38.487 -0.002 0.000 0.972 87 N HN -0.016 nan 8.380 nan 0.000 0.456 88 S N 1.064 116.754 115.700 -0.016 0.000 2.549 88 S HA -0.008 4.462 4.470 0.000 0.000 0.286 88 S C 0.859 175.447 174.600 -0.019 0.000 1.314 88 S CA -0.459 57.728 58.200 -0.021 0.000 1.062 88 S CB 0.743 63.925 63.200 -0.029 0.000 0.865 88 S HN 0.074 nan 8.310 nan 0.000 0.498 89 D N 2.675 123.065 120.400 -0.018 0.000 2.178 89 D HA -0.028 4.613 4.640 0.000 0.000 0.202 89 D C 0.953 177.243 176.300 -0.016 0.000 0.974 89 D CA 1.104 55.096 54.000 -0.014 0.000 0.841 89 D CB 0.030 40.823 40.800 -0.012 0.000 0.953 89 D HN 0.501 nan 8.370 nan 0.000 0.478 90 R N 0.231 120.719 120.500 -0.020 0.000 2.532 90 R HA 0.337 4.677 4.340 0.000 0.000 0.295 90 R C -0.675 175.610 176.300 -0.026 0.000 0.968 90 R CA -0.429 55.660 56.100 -0.019 0.000 0.916 90 R CB 1.235 31.525 30.300 -0.017 0.000 1.124 90 R HN -0.209 nan 8.270 nan 0.000 0.463 91 S N 4.176 119.861 115.700 -0.026 0.000 2.510 91 S HA 0.261 4.731 4.470 0.000 0.000 0.279 91 S C -0.004 174.568 174.600 -0.046 0.000 1.284 91 S CA -0.157 58.022 58.200 -0.035 0.000 1.059 91 S CB 0.215 63.396 63.200 -0.033 0.000 0.901 91 S HN 0.396 nan 8.310 nan 0.000 0.491 92 I N 5.821 126.354 120.570 -0.061 0.000 2.389 92 I HA 0.332 4.502 4.170 0.000 0.000 0.288 92 I C -1.914 174.120 176.117 -0.138 0.000 0.999 92 I CA -2.339 58.912 61.300 -0.081 0.000 1.129 92 I CB 1.761 39.722 38.000 -0.065 0.000 1.288 92 I HN 0.402 nan 8.210 nan 0.000 0.444 93 P HA 0.256 nan 4.420 nan 0.000 0.272 93 P C -1.043 175.939 177.300 -0.529 0.000 1.230 93 P CA -0.426 62.439 63.100 -0.390 0.000 0.788 93 P CB 1.676 33.071 31.700 -0.508 0.000 0.949 94 M N 0.507 119.887 119.600 -0.366 0.000 2.365 94 M HA 0.284 4.764 4.480 0.000 0.000 0.287 94 M C -1.550 174.772 176.300 0.036 0.000 1.154 94 M CA -0.212 55.013 55.300 -0.126 0.000 0.941 94 M CB 2.342 34.911 32.600 -0.051 0.000 1.704 94 M HN 0.201 nan 8.290 nan 0.000 0.479 95 T N 3.321 118.002 114.554 0.212 0.000 2.823 95 T HA 0.647 4.997 4.350 0.000 0.000 0.279 95 T C -0.992 173.742 174.700 0.056 0.000 0.998 95 T CA -0.502 61.683 62.100 0.141 0.000 0.994 95 T CB 1.663 70.628 68.868 0.163 0.000 0.960 95 T HN 0.449 nan 8.240 nan 0.000 0.448 96 V N 3.164 123.080 119.914 0.003 0.000 2.448 96 V HA 0.563 4.683 4.120 0.000 0.000 0.295 96 V C -0.734 175.327 176.094 -0.055 0.000 1.025 96 V CA -0.692 61.596 62.300 -0.020 0.000 0.859 96 V CB 1.755 33.538 31.823 -0.067 0.000 0.988 96 V HN 0.888 nan 8.190 nan 0.000 0.431 97 D N 3.465 123.869 120.400 0.007 0.000 2.686 97 D HA 0.390 5.030 4.640 0.000 0.000 0.249 97 D C -1.023 175.389 176.300 0.186 0.000 1.260 97 D CA -0.255 53.755 54.000 0.017 0.000 0.910 97 D CB 1.105 41.902 40.800 -0.006 0.000 1.323 97 D HN 0.356 nan 8.370 nan 0.000 0.561 98 F N 4.878 124.770 119.950 -0.097 0.000 2.390 98 F HA 0.308 4.835 4.527 0.000 0.000 0.361 98 F C 0.594 176.353 175.800 -0.069 0.000 1.124 98 F CA -0.833 57.101 58.000 -0.110 0.000 1.149 98 F CB 0.800 39.774 39.000 -0.044 0.000 1.160 98 F HN 0.251 nan 8.300 nan 0.000 0.501 99 I N 2.081 122.695 120.570 0.073 0.000 2.957 99 I HA 0.624 4.794 4.170 0.000 0.000 0.310 99 I C -1.104 175.027 176.117 0.024 0.000 1.063 99 I CA -1.341 59.981 61.300 0.037 0.000 1.033 99 I CB 2.100 40.101 38.000 0.003 0.000 1.230 99 I HN 0.580 nan 8.210 nan 0.000 0.447 100 R N 2.966 123.481 120.500 0.027 0.000 2.740 100 R HA 0.724 5.064 4.340 0.000 0.000 0.282 100 R C -1.157 175.153 176.300 0.018 0.000 0.969 100 R CA -0.971 55.146 56.100 0.028 0.000 0.918 100 R CB 2.543 32.864 30.300 0.035 0.000 1.175 100 R HN 0.594 nan 8.270 nan 0.000 0.464 101 L N 3.197 124.431 121.223 0.018 0.000 2.295 101 L HA 0.400 4.740 4.340 0.000 0.000 0.285 101 L C 0.688 177.567 176.870 0.015 0.000 1.035 101 L CA -0.257 54.590 54.840 0.013 0.000 0.806 101 L CB 1.164 43.229 42.059 0.010 0.000 1.214 101 L HN 0.872 nan 8.230 nan 0.000 0.426 114 K N 0.833 121.243 120.400 0.018 0.000 2.761 114 K HA 0.779 5.099 4.320 0.000 0.000 0.257 114 K C -1.386 175.220 176.600 0.011 0.000 1.053 114 K CA 0.302 56.598 56.287 0.015 0.000 1.035 114 K CB 0.797 33.306 32.500 0.014 0.000 1.267 114 K HN 1.877 nan 8.250 nan 0.000 0.505 115 V N 2.653 122.571 119.914 0.006 0.000 2.417 115 V HA 0.585 4.705 4.120 0.000 0.000 0.291 115 V C -0.518 175.573 176.094 -0.005 0.000 1.024 115 V CA -0.972 61.326 62.300 -0.003 0.000 0.861 115 V CB 1.408 33.220 31.823 -0.018 0.000 0.985 115 V HN 0.738 nan 8.190 nan 0.000 0.436 116 I N 4.848 125.419 120.570 0.002 0.000 2.310 116 I HA 0.632 4.803 4.170 0.000 0.000 0.287 116 I C 0.812 176.932 176.117 0.004 0.000 1.073 116 I CA 0.532 61.836 61.300 0.005 0.000 1.216 116 I CB 1.002 39.012 38.000 0.017 0.000 1.415 116 I HN 0.694 nan 8.210 nan 0.000 0.480 117 G N 2.693 111.486 108.800 -0.011 0.000 2.685 117 G HA2 0.518 4.478 3.960 0.000 0.000 0.298 117 G HA3 0.518 4.478 3.960 0.000 0.000 0.298 117 G C 0.745 175.632 174.900 -0.021 0.000 1.277 117 G CA -0.505 44.584 45.100 -0.017 0.000 0.986 117 G HN 0.548 nan 8.290 nan 0.000 0.487 118 G N -0.734 108.050 108.800 -0.027 0.000 2.650 118 G HA2 0.284 4.244 3.960 0.000 0.000 0.214 118 G HA3 0.284 4.244 3.960 0.000 0.000 0.214 118 G C 0.201 175.081 174.900 -0.035 0.000 1.136 118 G CA 0.976 46.057 45.100 -0.032 0.000 0.789 118 G HN 0.812 nan 8.290 nan 0.000 0.536 119 D N -0.061 120.313 120.400 -0.044 0.000 2.623 119 D HA 0.142 4.782 4.640 0.000 0.000 0.241 119 D C -1.378 174.879 176.300 -0.072 0.000 1.241 119 D CA -0.758 53.212 54.000 -0.049 0.000 0.788 119 D CB 0.406 41.177 40.800 -0.048 0.000 1.413 119 D HN 0.189 nan 8.370 nan 0.000 0.429 120 D N -0.132 120.227 120.400 -0.069 0.000 2.419 120 D HA -0.017 4.623 4.640 0.000 0.000 0.236 120 D C 1.386 177.573 176.300 -0.188 0.000 1.165 120 D CA -0.602 53.340 54.000 -0.097 0.000 0.882 120 D CB 0.943 41.714 40.800 -0.049 0.000 1.201 120 D HN 0.125 nan 8.370 nan 0.000 0.443 121 L N 1.396 122.407 121.223 -0.353 0.000 2.456 121 L HA -0.099 4.241 4.340 0.000 0.000 0.224 121 L C 1.981 178.502 176.870 -0.582 0.000 1.148 121 L CA 1.008 55.453 54.840 -0.658 0.000 0.825 121 L CB -1.543 39.709 42.059 -1.344 0.000 0.937 121 L HN 0.502 nan 8.230 nan 0.000 0.450 122 S N -0.006 115.547 115.700 -0.245 0.000 2.419 122 S HA -0.163 4.307 4.470 0.000 0.000 0.235 122 S C 1.976 176.560 174.600 -0.027 0.000 1.019 122 S CA 1.687 59.900 58.200 0.023 0.000 0.982 122 S CB -0.337 62.906 63.200 0.071 0.000 0.789 122 S HN 0.691 nan 8.310 nan 0.000 0.490 123 T N 0.490 114.991 114.554 -0.089 0.000 3.072 123 T HA 0.150 4.500 4.350 0.000 0.000 0.266 123 T C 1.436 176.066 174.700 -0.118 0.000 1.127 123 T CA 0.471 62.517 62.100 -0.090 0.000 1.107 123 T CB -0.512 68.299 68.868 -0.095 0.000 0.910 123 T HN 0.327 nan 8.240 nan 0.000 0.513 124 L N 0.985 122.134 121.223 -0.123 0.000 2.395 124 L HA 0.096 4.436 4.340 0.000 0.000 0.218 124 L C 1.067 177.912 176.870 -0.041 0.000 1.130 124 L CA 0.173 54.951 54.840 -0.103 0.000 0.826 124 L CB -0.992 40.996 42.059 -0.118 0.000 0.941 124 L HN 0.204 nan 8.230 nan 0.000 0.451 125 T N 0.936 115.490 114.554 -0.000 0.000 2.871 125 T HA 0.202 4.552 4.350 0.000 0.000 0.296 125 T C 1.217 175.909 174.700 -0.013 0.000 0.998 125 T CA 0.944 63.059 62.100 0.025 0.000 1.162 125 T CB 0.723 69.617 68.868 0.044 0.000 0.947 125 T HN 0.595 nan 8.240 nan 0.000 0.536 126 G N 2.935 111.730 108.800 -0.009 0.000 2.168 126 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 126 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 126 G C 0.107 174.984 174.900 -0.038 0.000 0.977 126 G CA 0.380 45.465 45.100 -0.025 0.000 0.659 126 G HN 0.665 nan 8.290 nan 0.000 0.533 127 K N -0.358 120.017 120.400 -0.043 0.000 2.238 127 K HA 0.398 4.718 4.320 0.000 0.000 0.239 127 K C -0.169 176.434 176.600 0.004 0.000 0.987 127 K CA -0.856 55.406 56.287 -0.043 0.000 0.857 127 K CB 1.056 33.467 32.500 -0.149 0.000 1.154 127 K HN 0.192 nan 8.250 nan 0.000 0.439 128 N N 0.920 119.651 118.700 0.052 0.000 2.469 128 N HA 0.131 4.871 4.740 0.000 0.000 0.239 128 N C -1.047 174.509 175.510 0.076 0.000 1.053 128 N CA -0.396 52.704 53.050 0.084 0.000 0.937 128 N CB 0.971 39.541 38.487 0.138 0.000 1.163 128 N HN 0.085 nan 8.380 nan 0.000 0.509 129 V N 3.379 123.330 119.914 0.063 0.000 2.432 129 V HA 0.209 4.329 4.120 0.000 0.000 0.271 129 V C -0.020 176.128 176.094 0.089 0.000 1.046 129 V CA -0.534 61.800 62.300 0.055 0.000 0.945 129 V CB 0.988 32.831 31.823 0.033 0.000 0.992 129 V HN 0.451 nan 8.190 nan 0.000 0.471 130 L N 7.509 128.782 121.223 0.084 0.000 2.316 130 L HA 0.597 4.938 4.340 0.000 0.000 0.280 130 L C -0.407 176.515 176.870 0.087 0.000 1.006 130 L CA 0.152 55.061 54.840 0.115 0.000 0.836 130 L CB 1.030 43.149 42.059 0.099 0.000 1.221 130 L HN 0.515 nan 8.230 nan 0.000 0.418 131 I N 5.697 126.333 120.570 0.110 0.000 2.365 131 I HA 0.398 4.568 4.170 0.000 0.000 0.291 131 I C -0.547 175.651 176.117 0.134 0.000 1.004 131 I CA -0.662 60.685 61.300 0.079 0.000 1.311 131 I CB 1.444 39.485 38.000 0.068 0.000 1.401 131 I HN 0.287 nan 8.210 nan 0.000 0.491 132 V N 6.204 126.174 119.914 0.092 0.000 2.604 132 V HA 0.504 4.624 4.120 0.000 0.000 0.305 132 V C -0.221 176.099 176.094 0.376 0.000 1.043 132 V CA -0.667 61.777 62.300 0.240 0.000 0.888 132 V CB 1.875 33.806 31.823 0.180 0.000 0.995 132 V HN 0.707 nan 8.190 nan 0.000 0.429 133 E N 1.822 122.333 120.200 0.518 0.000 2.408 133 E HA 0.347 4.697 4.350 0.000 0.000 0.275 133 E C -0.674 176.136 176.600 0.350 0.000 0.935 133 E CA -0.734 55.940 56.400 0.457 0.000 0.775 133 E CB 2.598 32.444 29.700 0.244 0.000 1.277 133 E HN 0.592 nan 8.360 nan 0.000 0.455 134 D N 0.263 120.749 120.400 0.143 0.000 2.137 134 D HA 0.081 4.721 4.640 0.000 0.000 0.202 134 D C 0.414 176.659 176.300 -0.091 0.000 0.970 134 D CA 1.144 55.097 54.000 -0.078 0.000 0.837 134 D CB 0.525 41.240 40.800 -0.142 0.000 0.981 134 D HN 0.197 nan 8.370 nan 0.000 0.475 135 I N -0.368 120.194 120.570 -0.014 0.000 2.787 135 I HA 0.257 4.427 4.170 0.000 0.000 0.294 135 I C -1.845 174.291 176.117 0.033 0.000 1.365 135 I CA -0.664 60.630 61.300 -0.010 0.000 1.029 135 I CB 2.103 40.074 38.000 -0.049 0.000 1.313 135 I HN -0.245 nan 8.210 nan 0.000 0.431 136 I N 7.402 128.003 120.570 0.052 0.000 2.337 136 I HA 0.303 4.473 4.170 0.000 0.000 0.285 136 I C 0.263 176.410 176.117 0.050 0.000 1.041 136 I CA -0.445 60.897 61.300 0.070 0.000 1.199 136 I CB 0.847 38.924 38.000 0.129 0.000 1.370 136 I HN 0.578 nan 8.210 nan 0.000 0.470 137 D N 3.475 123.893 120.400 0.031 0.000 2.106 137 D HA -0.023 4.617 4.640 0.000 0.000 0.203 137 D C 0.575 176.894 176.300 0.031 0.000 0.977 137 D CA 1.427 55.440 54.000 0.021 0.000 0.844 137 D CB 0.275 41.083 40.800 0.012 0.000 1.002 137 D HN 0.369 nan 8.370 nan 0.000 0.461 138 T N -0.202 114.370 114.554 0.029 0.000 2.795 138 T HA 0.420 4.770 4.350 0.000 0.000 0.282 138 T C 1.119 175.838 174.700 0.032 0.000 0.980 138 T CA -0.533 61.584 62.100 0.028 0.000 1.012 138 T CB 1.923 70.802 68.868 0.018 0.000 0.936 138 T HN 0.054 nan 8.240 nan 0.000 0.457 139 G N 1.376 110.207 108.800 0.051 0.000 2.494 139 G HA2 0.008 3.969 3.960 0.000 0.000 0.216 139 G HA3 0.008 3.969 3.960 0.000 0.000 0.216 139 G C 1.730 176.637 174.900 0.012 0.000 1.140 139 G CA 0.610 45.755 45.100 0.075 0.000 0.801 139 G HN 0.755 nan 8.290 nan 0.000 0.536 140 K N 0.987 121.394 120.400 0.011 0.000 2.057 140 K HA -0.084 4.236 4.320 0.000 0.000 0.206 140 K C 2.627 179.209 176.600 -0.030 0.000 1.050 140 K CA 2.207 58.492 56.287 -0.003 0.000 0.935 140 K CB -1.684 30.821 32.500 0.008 0.000 0.715 140 K HN 0.513 nan 8.250 nan 0.000 0.439 141 T N -1.532 113.004 114.554 -0.029 0.000 2.833 141 T HA -0.162 4.188 4.350 0.000 0.000 0.269 141 T C 2.100 176.753 174.700 -0.079 0.000 1.054 141 T CA 1.790 63.868 62.100 -0.037 0.000 1.135 141 T CB -0.251 68.605 68.868 -0.019 0.000 0.869 141 T HN 0.291 nan 8.240 nan 0.000 0.466 142 M N 0.887 120.402 119.600 -0.141 0.000 2.156 142 M HA 0.105 4.585 4.480 0.000 0.000 0.264 142 M C 2.363 178.483 176.300 -0.299 0.000 1.067 142 M CA 1.284 56.412 55.300 -0.285 0.000 1.131 142 M CB -0.632 31.642 32.600 -0.543 0.000 1.368 142 M HN 0.092 nan 8.290 nan 0.000 0.416 143 Q N -0.812 118.856 119.800 -0.219 0.000 2.124 143 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 143 Q C 1.983 177.942 176.000 -0.068 0.000 0.977 143 Q CA 2.153 57.885 55.803 -0.118 0.000 0.850 143 Q CB -0.776 27.941 28.738 -0.034 0.000 0.901 143 Q HN 0.539 nan 8.270 nan 0.000 0.429 144 T N 1.809 116.329 114.554 -0.057 0.000 2.737 144 T HA -0.114 4.236 4.350 0.000 0.000 0.265 144 T C 1.895 176.580 174.700 -0.024 0.000 1.038 144 T CA 0.880 62.964 62.100 -0.028 0.000 1.144 144 T CB -0.326 68.531 68.868 -0.018 0.000 0.866 144 T HN 0.110 nan 8.240 nan 0.000 0.434 145 L N 1.224 122.421 121.223 -0.044 0.000 2.012 145 L HA 0.005 4.345 4.340 0.000 0.000 0.210 145 L C 2.157 179.016 176.870 -0.019 0.000 1.073 145 L CA 1.598 56.420 54.840 -0.030 0.000 0.748 145 L CB -0.853 41.176 42.059 -0.049 0.000 0.891 145 L HN 0.252 nan 8.230 nan 0.000 0.431 146 L N -1.323 119.871 121.223 -0.048 0.000 2.046 146 L HA -0.221 4.119 4.340 0.000 0.000 0.208 146 L C 2.491 179.370 176.870 0.015 0.000 1.077 146 L CA 1.428 56.257 54.840 -0.018 0.000 0.747 146 L CB -0.758 41.278 42.059 -0.038 0.000 0.896 146 L HN 0.244 nan 8.230 nan 0.000 0.432 147 S N 0.109 115.814 115.700 0.008 0.000 2.368 147 S HA -0.192 4.278 4.470 0.000 0.000 0.225 147 S C 1.832 176.456 174.600 0.040 0.000 1.030 147 S CA 1.458 59.669 58.200 0.019 0.000 0.999 147 S CB -0.366 62.840 63.200 0.009 0.000 0.844 147 S HN 0.279 nan 8.310 nan 0.000 0.459 148 L N 2.031 123.287 121.223 0.054 0.000 2.017 148 L HA -0.050 4.290 4.340 0.000 0.000 0.208 148 L C 2.170 179.165 176.870 0.207 0.000 1.073 148 L CA 1.671 56.578 54.840 0.111 0.000 0.745 148 L CB -0.835 41.282 42.059 0.098 0.000 0.894 148 L HN 0.136 nan 8.230 nan 0.000 0.432 149 V N 0.250 120.250 119.914 0.143 0.000 2.295 149 V HA -0.285 3.835 4.120 0.000 0.000 0.246 149 V C 2.718 178.932 176.094 0.202 0.000 1.049 149 V CA 2.154 64.549 62.300 0.158 0.000 1.024 149 V CB -0.806 31.055 31.823 0.062 0.000 0.648 149 V HN 0.468 nan 8.190 nan 0.000 0.447 150 R N -0.168 120.400 120.500 0.114 0.000 2.200 150 R HA -0.181 4.159 4.340 0.000 0.000 0.234 150 R C 2.221 178.556 176.300 0.059 0.000 1.127 150 R CA 1.134 57.282 56.100 0.080 0.000 0.989 150 R CB -0.320 30.007 30.300 0.045 0.000 0.869 150 R HN 0.657 nan 8.270 nan 0.000 0.459 151 Q N -0.592 119.232 119.800 0.040 0.000 2.364 151 Q HA -0.136 4.204 4.340 0.000 0.000 0.207 151 Q C 0.421 176.262 176.000 -0.266 0.000 0.970 151 Q CA 1.047 56.769 55.803 -0.135 0.000 0.888 151 Q CB 0.139 28.730 28.738 -0.244 0.000 0.951 151 Q HN 0.479 nan 8.270 nan 0.000 0.469 152 Y N 0.232 120.527 120.300 -0.010 0.000 2.493 152 Y HA 0.137 4.687 4.550 0.000 0.000 0.275 152 Y C 0.231 176.122 175.900 -0.015 0.000 1.183 152 Y CA -0.359 57.734 58.100 -0.013 0.000 1.258 152 Y CB -0.285 38.165 38.460 -0.016 0.000 1.108 152 Y HN 0.149 nan 8.280 nan 0.000 0.521 153 N N 0.552 119.300 118.700 0.080 0.000 2.727 153 N HA -0.142 4.599 4.740 0.000 0.000 0.251 153 N C -2.906 172.633 175.510 0.050 0.000 1.040 153 N CA -0.489 52.589 53.050 0.046 0.000 0.712 153 N CB -0.092 38.407 38.487 0.021 0.000 0.912 153 N HN 0.122 nan 8.380 nan 0.000 0.545 154 P HA 0.102 nan 4.420 nan 0.000 0.272 154 P C 0.857 178.169 177.300 0.020 0.000 1.230 154 P CA 0.471 63.593 63.100 0.037 0.000 0.788 154 P CB 0.584 32.311 31.700 0.045 0.000 0.949 155 K N 2.221 122.623 120.400 0.004 0.000 2.057 155 K HA -0.057 4.263 4.320 0.000 0.000 0.207 155 K C 1.175 177.782 176.600 0.011 0.000 1.049 155 K CA 2.260 58.540 56.287 -0.011 0.000 0.931 155 K CB -0.924 31.549 32.500 -0.045 0.000 0.714 155 K HN 0.770 nan 8.250 nan 0.000 0.440 156 M N -3.623 115.997 119.600 0.033 0.000 2.732 156 M HA 0.614 5.094 4.480 0.000 0.000 0.272 156 M C -1.976 174.364 176.300 0.067 0.000 1.203 156 M CA -0.974 54.357 55.300 0.052 0.000 0.841 156 M CB 2.336 34.977 32.600 0.069 0.000 1.685 156 M HN -0.184 nan 8.290 nan 0.000 0.492 157 V N 2.039 121.998 119.914 0.075 0.000 2.569 157 V HA 0.653 4.773 4.120 0.000 0.000 0.301 157 V C -0.815 175.345 176.094 0.110 0.000 1.044 157 V CA -0.625 61.727 62.300 0.087 0.000 0.874 157 V CB 1.822 33.688 31.823 0.072 0.000 1.002 157 V HN 0.796 nan 8.190 nan 0.000 0.424 158 K N 2.825 123.315 120.400 0.150 0.000 2.400 158 K HA 0.835 5.155 4.320 0.000 0.000 0.246 158 K C -1.261 175.478 176.600 0.231 0.000 0.995 158 K CA -0.803 55.595 56.287 0.185 0.000 0.840 158 K CB 3.010 35.688 32.500 0.298 0.000 1.293 158 K HN 0.371 nan 8.250 nan 0.000 0.445 159 V N 0.701 120.762 119.914 0.246 0.000 2.588 159 V HA 0.655 4.775 4.120 0.000 0.000 0.304 159 V C -0.735 175.582 176.094 0.371 0.000 1.042 159 V CA -1.046 61.432 62.300 0.297 0.000 0.877 159 V CB 1.686 33.726 31.823 0.361 0.000 0.996 159 V HN 0.858 nan 8.190 nan 0.000 0.425 160 A N 3.061 126.125 122.820 0.407 0.000 2.343 160 A HA 0.881 5.201 4.320 0.000 0.000 0.316 160 A C -0.392 177.441 177.584 0.416 0.000 1.104 160 A CA -0.519 51.798 52.037 0.466 0.000 0.768 160 A CB 1.797 21.070 19.000 0.455 0.000 1.213 160 A HN 0.792 nan 8.150 nan 0.000 0.456 161 S N 1.704 117.600 115.700 0.326 0.000 2.571 161 S HA 0.428 4.898 4.470 0.000 0.000 0.284 161 S C 0.565 175.156 174.600 -0.016 0.000 1.128 161 S CA -0.567 57.749 58.200 0.193 0.000 0.970 161 S CB 1.171 64.458 63.200 0.145 0.000 1.039 161 S HN 1.199 nan 8.310 nan 0.000 0.485 162 L N 5.774 126.721 121.223 -0.461 0.000 2.046 162 L HA 0.367 4.707 4.340 0.000 0.000 0.208 162 L C -0.207 176.569 176.870 -0.157 0.000 1.077 162 L CA 1.927 56.355 54.840 -0.685 0.000 0.747 162 L CB -0.273 41.045 42.059 -1.236 0.000 0.896 162 L HN 0.694 nan 8.230 nan 0.000 0.432 163 L N -1.028 120.126 121.223 -0.115 0.000 2.354 163 L HA 0.576 4.916 4.340 0.000 0.000 0.264 163 L C -1.144 175.731 176.870 0.010 0.000 1.008 163 L CA -0.901 53.934 54.840 -0.008 0.000 0.819 163 L CB 2.178 44.212 42.059 -0.041 0.000 1.339 163 L HN -0.455 nan 8.230 nan 0.000 0.420 164 V N 1.698 121.632 119.914 0.033 0.000 2.569 164 V HA 0.317 4.437 4.120 0.000 0.000 0.301 164 V C -0.518 175.592 176.094 0.027 0.000 1.044 164 V CA -0.821 61.497 62.300 0.030 0.000 0.874 164 V CB 2.072 33.911 31.823 0.027 0.000 1.002 164 V HN 0.622 nan 8.190 nan 0.000 0.424 165 K N 4.716 125.125 120.400 0.014 0.000 2.227 165 K HA 0.489 4.809 4.320 0.000 0.000 0.280 165 K C 0.193 176.801 176.600 0.013 0.000 1.041 165 K CA -0.669 55.623 56.287 0.008 0.000 0.905 165 K CB 1.343 33.834 32.500 -0.016 0.000 1.068 165 K HN 0.742 nan 8.250 nan 0.000 0.470 166 R N 1.896 122.406 120.500 0.017 0.000 2.491 166 R HA 0.328 4.668 4.340 0.000 0.000 0.283 166 R C 0.313 176.619 176.300 0.011 0.000 1.072 166 R CA 0.150 56.258 56.100 0.014 0.000 1.048 166 R CB -0.184 30.126 30.300 0.016 0.000 0.983 166 R HN 0.810 nan 8.270 nan 0.000 0.450 174 K N 7.587 127.557 120.400 -0.717 0.000 2.299 174 K HA 0.422 4.742 4.320 0.000 0.000 0.268 174 K C -2.648 173.481 176.600 -0.785 0.000 1.075 174 K CA -1.719 54.243 56.287 -0.542 0.000 0.936 174 K CB 1.134 33.432 32.500 -0.337 0.000 1.228 174 K HN 0.302 nan 8.250 nan 0.000 0.454 175 P HA -0.015 nan 4.420 nan 0.000 0.270 175 P C 0.023 177.201 177.300 -0.203 0.000 1.223 175 P CA -0.173 62.832 63.100 -0.158 0.000 0.785 175 P CB 0.707 32.456 31.700 0.082 0.000 0.923 176 D N 0.249 120.524 120.400 -0.209 0.000 2.183 176 D HA -0.030 4.610 4.640 0.000 0.000 0.203 176 D C 0.060 175.930 176.300 -0.716 0.000 0.969 176 D CA 1.519 55.209 54.000 -0.517 0.000 0.842 176 D CB 0.058 40.438 40.800 -0.700 0.000 0.957 176 D HN 0.348 nan 8.370 nan 0.000 0.484 177 F N 0.834 120.814 119.950 0.049 0.000 2.496 177 F HA 0.327 4.854 4.527 0.000 0.000 0.341 177 F C -0.326 175.508 175.800 0.056 0.000 1.134 177 F CA -0.952 57.078 58.000 0.051 0.000 0.968 177 F CB 1.957 41.009 39.000 0.086 0.000 1.205 177 F HN -0.413 nan 8.300 nan 0.000 0.436 178 V N 2.628 122.626 119.914 0.141 0.000 2.495 178 V HA 0.485 4.605 4.120 0.000 0.000 0.298 178 V C 0.707 176.795 176.094 -0.009 0.000 1.031 178 V CA -0.420 61.919 62.300 0.065 0.000 0.871 178 V CB 1.429 33.255 31.823 0.004 0.000 0.988 178 V HN 0.952 nan 8.190 nan 0.000 0.432 179 G N 3.636 112.421 108.800 -0.026 0.000 2.456 179 G HA2 0.063 4.023 3.960 0.000 0.000 0.213 179 G HA3 0.063 4.023 3.960 0.000 0.000 0.213 179 G C -0.009 174.567 174.900 -0.540 0.000 1.215 179 G CA 0.835 45.815 45.100 -0.200 0.000 0.805 179 G HN 0.447 nan 8.290 nan 0.000 0.537 180 F N -0.801 119.112 119.950 -0.062 0.000 2.578 180 F HA 0.497 5.024 4.527 0.000 0.000 0.311 180 F C -0.361 175.419 175.800 -0.033 0.000 1.094 180 F CA -1.208 56.761 58.000 -0.050 0.000 0.923 180 F CB 2.469 41.432 39.000 -0.061 0.000 1.230 180 F HN 0.021 nan 8.300 nan 0.000 0.450 181 E N 4.500 124.789 120.200 0.149 0.000 2.102 181 E HA 0.448 4.798 4.350 0.000 0.000 0.263 181 E C -1.168 175.506 176.600 0.122 0.000 0.894 181 E CA -0.580 55.876 56.400 0.094 0.000 0.746 181 E CB 0.877 30.601 29.700 0.040 0.000 1.129 181 E HN 0.591 nan 8.360 nan 0.000 0.416 182 I N 1.730 122.382 120.570 0.136 0.000 2.863 182 I HA 0.661 4.831 4.170 0.000 0.000 0.311 182 I C -2.752 173.444 176.117 0.133 0.000 1.026 182 I CA -3.018 58.406 61.300 0.206 0.000 1.077 182 I CB 0.834 39.024 38.000 0.317 0.000 1.262 182 I HN 0.293 nan 8.210 nan 0.000 0.461 183 P HA 0.050 nan 4.420 nan 0.000 0.274 183 P C -0.534 176.759 177.300 -0.012 0.000 1.246 183 P CA -0.095 63.043 63.100 0.064 0.000 0.795 183 P CB 0.594 32.346 31.700 0.086 0.000 1.006 184 D N 1.365 121.753 120.400 -0.019 0.000 2.541 184 D HA 0.080 4.720 4.640 0.000 0.000 0.231 184 D C -0.287 175.974 176.300 -0.066 0.000 1.163 184 D CA 0.415 54.391 54.000 -0.039 0.000 1.077 184 D CB -0.678 40.113 40.800 -0.016 0.000 1.110 184 D HN 0.176 nan 8.370 nan 0.000 0.499 185 K N 1.172 121.493 120.400 -0.131 0.000 2.340 185 K HA 0.295 4.615 4.320 0.000 0.000 0.244 185 K C -0.420 176.088 176.600 -0.152 0.000 0.973 185 K CA -1.073 55.120 56.287 -0.157 0.000 0.828 185 K CB 1.598 33.913 32.500 -0.309 0.000 1.226 185 K HN 0.058 nan 8.250 nan 0.000 0.437 186 F N 3.268 123.085 119.950 -0.221 0.000 2.464 186 F HA 0.105 4.632 4.527 0.000 0.000 0.353 186 F C -0.046 175.584 175.800 -0.283 0.000 1.191 186 F CA -0.511 57.356 58.000 -0.221 0.000 1.147 186 F CB 0.209 39.080 39.000 -0.215 0.000 1.294 186 F HN 0.140 nan 8.300 nan 0.000 0.583 187 V N 4.776 124.448 119.914 -0.403 0.000 2.713 187 V HA 0.888 5.008 4.120 0.000 0.000 0.307 187 V C -0.529 175.339 176.094 -0.377 0.000 1.052 187 V CA -0.698 61.394 62.300 -0.347 0.000 0.967 187 V CB 1.249 32.883 31.823 -0.316 0.000 1.019 187 V HN 0.505 nan 8.190 nan 0.000 0.459 188 V N -0.584 119.122 119.914 -0.346 0.000 3.159 188 V HA 1.119 5.239 4.120 0.000 0.000 0.308 188 V C 0.166 176.103 176.094 -0.261 0.000 1.190 188 V CA -0.175 61.918 62.300 -0.346 0.000 1.037 188 V CB 0.955 32.395 31.823 -0.637 0.000 1.060 188 V HN 2.615 nan 8.190 nan 0.000 0.437 189 G N 0.003 108.731 108.800 -0.121 0.000 2.570 189 G HA2 0.316 4.276 3.960 0.000 0.000 0.686 189 G HA3 0.316 4.276 3.960 0.000 0.000 0.686 189 G C -0.555 174.389 174.900 0.073 0.000 1.257 189 G CA 0.390 45.483 45.100 -0.012 0.000 0.846 189 G HN 2.512 nan 8.290 nan 0.000 0.627 190 Y N -1.412 118.852 120.300 -0.061 0.000 2.716 190 Y HA -0.312 4.238 4.550 0.000 0.000 0.483 190 Y C 2.135 177.961 175.900 -0.122 0.000 1.075 190 Y CA 4.968 63.028 58.100 -0.067 0.000 2.997 190 Y CB -1.503 36.926 38.460 -0.052 0.000 0.987 190 Y HN 2.479 nan 8.280 nan 0.000 0.578 191 A N -1.170 121.521 122.820 -0.214 0.000 2.622 191 A HA 0.548 4.868 4.320 0.000 0.000 0.283 191 A C -0.786 176.696 177.584 -0.171 0.000 0.998 191 A CA 0.169 52.005 52.037 -0.336 0.000 0.985 191 A CB 0.408 19.147 19.000 -0.436 0.000 1.236 191 A HN 0.161 nan 8.150 nan 0.000 0.559 192 L N 3.095 124.262 121.223 -0.094 0.000 2.581 192 L HA 0.256 4.596 4.340 0.000 0.000 0.241 192 L C -0.306 176.566 176.870 0.003 0.000 1.265 192 L CA -0.316 54.479 54.840 -0.075 0.000 0.954 192 L CB -0.309 41.675 42.059 -0.125 0.000 1.269 192 L HN 0.580 nan 8.230 nan 0.000 0.475 193 D N 0.231 120.660 120.400 0.049 0.000 2.368 193 D HA -0.013 4.627 4.640 0.000 0.000 0.240 193 D C -0.902 175.571 176.300 0.289 0.000 1.169 193 D CA -0.100 53.999 54.000 0.165 0.000 0.906 193 D CB 1.723 42.578 40.800 0.093 0.000 1.187 193 D HN 0.211 nan 8.370 nan 0.000 0.435 194 Y N 1.154 121.628 120.300 0.289 0.000 2.426 194 Y HA 0.172 4.722 4.550 0.000 0.000 0.325 194 Y C -0.314 175.781 175.900 0.324 0.000 0.989 194 Y CA -1.162 57.151 58.100 0.355 0.000 1.284 194 Y CB -0.138 38.661 38.460 0.566 0.000 1.104 194 Y HN 0.474 nan 8.280 nan 0.000 0.481 195 N N 4.990 123.658 118.700 -0.054 0.000 2.735 195 N HA -0.215 4.525 4.740 0.000 0.000 0.248 195 N C -0.334 175.152 175.510 -0.040 0.000 1.083 195 N CA 1.446 54.446 53.050 -0.082 0.000 0.703 195 N CB -0.624 37.757 38.487 -0.177 0.000 1.005 195 N HN 0.857 nan 8.380 nan 0.000 0.550 196 E N -4.154 116.019 120.200 -0.045 0.000 3.801 196 E HA -0.251 4.099 4.350 0.000 0.000 0.319 196 E C -0.416 176.012 176.600 -0.286 0.000 0.784 196 E CA 1.137 57.445 56.400 -0.153 0.000 1.183 196 E CB -1.840 27.725 29.700 -0.226 0.000 1.601 196 E HN 0.666 nan 8.360 nan 0.000 0.441 197 Y N -0.470 119.757 120.300 -0.121 0.000 2.453 197 Y HA 0.502 5.053 4.550 0.000 0.000 0.326 197 Y C 1.454 177.250 175.900 -0.174 0.000 1.186 197 Y CA -0.212 57.685 58.100 -0.339 0.000 1.200 197 Y CB 0.634 38.596 38.460 -0.829 0.000 1.247 197 Y HN 0.013 nan 8.280 nan 0.000 0.482 198 F N -1.477 118.492 119.950 0.032 0.000 2.699 198 F HA -0.334 4.193 4.527 0.000 0.000 0.343 198 F C 1.535 177.333 175.800 -0.004 0.000 0.633 198 F CA 0.348 58.256 58.000 -0.153 0.000 1.365 198 F CB -0.874 37.998 39.000 -0.215 0.000 1.795 198 F HN 0.544 nan 8.300 nan 0.000 0.304 199 R N 1.102 121.693 120.500 0.150 0.000 2.115 199 R HA -0.143 4.197 4.340 0.000 0.000 0.230 199 R C 1.766 178.130 176.300 0.107 0.000 1.111 199 R CA 1.669 57.819 56.100 0.084 0.000 0.976 199 R CB -0.336 29.989 30.300 0.042 0.000 0.870 199 R HN 0.568 nan 8.270 nan 0.000 0.445 200 D N 0.394 120.913 120.400 0.199 0.000 2.349 200 D HA -0.084 4.556 4.640 0.000 0.000 0.224 200 D C 0.428 176.870 176.300 0.236 0.000 1.029 200 D CA 0.072 54.197 54.000 0.207 0.000 0.879 200 D CB -0.036 40.913 40.800 0.249 0.000 0.906 200 D HN 0.056 nan 8.370 nan 0.000 0.528 201 L N 1.662 123.047 121.223 0.270 0.000 2.278 201 L HA 0.241 4.581 4.340 0.000 0.000 0.287 201 L C 0.661 177.569 176.870 0.063 0.000 1.072 201 L CA -0.271 54.696 54.840 0.212 0.000 0.819 201 L CB 0.850 43.038 42.059 0.216 0.000 1.176 201 L HN -0.292 nan 8.230 nan 0.000 0.435 202 N N 2.200 120.846 118.700 -0.091 0.000 2.409 202 N HA -0.024 4.716 4.740 0.000 0.000 0.179 202 N C -0.251 175.197 175.510 -0.103 0.000 1.032 202 N CA 0.578 53.522 53.050 -0.176 0.000 0.898 202 N CB -0.213 37.960 38.487 -0.524 0.000 0.971 202 N HN 0.715 nan 8.380 nan 0.000 0.441 203 H N -0.919 118.190 119.070 0.065 0.000 2.482 203 H HA 0.353 4.909 4.556 0.000 0.000 0.344 203 H C -0.172 175.124 175.328 -0.053 0.000 1.151 203 H CA -0.747 55.282 56.048 -0.032 0.000 1.300 203 H CB 1.551 31.240 29.762 -0.122 0.000 1.494 203 H HN -0.291 nan 8.280 nan 0.000 0.542 204 V N 1.526 121.445 119.914 0.007 0.000 2.432 204 V HA 0.412 4.532 4.120 0.000 0.000 0.271 204 V C 0.565 176.638 176.094 -0.035 0.000 1.046 204 V CA 0.066 62.335 62.300 -0.052 0.000 0.945 204 V CB -0.076 31.673 31.823 -0.125 0.000 0.992 204 V HN 0.991 nan 8.190 nan 0.000 0.471 205 C N 4.809 124.054 119.300 -0.092 0.000 3.154 205 C HA 0.873 5.333 4.460 0.000 0.000 0.312 205 C C -0.188 174.684 174.990 -0.196 0.000 1.349 205 C CA -0.663 58.301 59.018 -0.090 0.000 1.518 205 C CB 1.697 29.393 27.740 -0.073 0.000 1.934 205 C HN 0.498 nan 8.230 nan 0.000 0.462 206 V N 3.107 122.913 119.914 -0.180 0.000 2.432 206 V HA 0.360 4.480 4.120 0.000 0.000 0.275 206 V C 0.499 176.491 176.094 -0.170 0.000 1.043 206 V CA 0.002 62.172 62.300 -0.218 0.000 0.925 206 V CB 1.031 32.719 31.823 -0.225 0.000 0.985 206 V HN 0.819 nan 8.190 nan 0.000 0.466 207 I N 4.565 125.030 120.570 -0.175 0.000 2.882 207 I HA 0.250 4.420 4.170 0.000 0.000 0.286 207 I C 0.942 176.994 176.117 -0.107 0.000 1.139 207 I CA 0.368 61.560 61.300 -0.179 0.000 1.379 207 I CB 1.330 39.204 38.000 -0.210 0.000 1.410 207 I HN 0.873 nan 8.210 nan 0.000 0.594 208 S N 4.458 120.126 115.700 -0.054 0.000 2.745 208 S HA 0.341 4.811 4.470 0.000 0.000 0.292 208 S C 0.684 175.242 174.600 -0.070 0.000 1.133 208 S CA -0.697 57.478 58.200 -0.041 0.000 0.998 208 S CB 1.586 64.791 63.200 0.009 0.000 1.087 208 S HN 0.652 nan 8.310 nan 0.000 0.551 209 E N 1.082 121.243 120.200 -0.066 0.000 2.110 209 E HA -0.068 4.282 4.350 0.000 0.000 0.193 209 E C 1.973 178.534 176.600 -0.065 0.000 0.988 209 E CA 1.552 57.905 56.400 -0.080 0.000 0.804 209 E CB -1.049 28.614 29.700 -0.061 0.000 0.745 209 E HN 0.791 nan 8.360 nan 0.000 0.458 210 T N 0.302 114.831 114.554 -0.041 0.000 2.746 210 T HA -0.100 4.250 4.350 0.000 0.000 0.267 210 T C 1.869 176.529 174.700 -0.066 0.000 1.039 210 T CA 1.422 63.494 62.100 -0.047 0.000 1.142 210 T CB -0.494 68.361 68.868 -0.021 0.000 0.866 210 T HN 0.367 nan 8.240 nan 0.000 0.444 211 G N 1.727 110.530 108.800 0.005 0.000 2.421 211 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 211 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 211 G C 1.612 176.578 174.900 0.109 0.000 1.171 211 G CA 0.601 45.767 45.100 0.110 0.000 0.775 211 G HN 0.407 nan 8.290 nan 0.000 0.543 212 K N 0.573 120.963 120.400 -0.018 0.000 2.032 212 K HA -0.070 4.250 4.320 0.000 0.000 0.209 212 K C 2.950 179.618 176.600 0.113 0.000 1.048 212 K CA 1.231 57.489 56.287 -0.048 0.000 0.927 212 K CB -0.273 32.063 32.500 -0.274 0.000 0.712 212 K HN 0.284 nan 8.250 nan 0.000 0.441 213 A N 1.759 124.573 122.820 -0.011 0.000 1.873 213 A HA -0.181 4.139 4.320 0.000 0.000 0.215 213 A C 2.082 179.618 177.584 -0.079 0.000 1.186 213 A CA 1.514 53.534 52.037 -0.029 0.000 0.616 213 A CB -0.372 18.594 19.000 -0.056 0.000 0.823 213 A HN 0.228 nan 8.150 nan 0.000 0.442 214 K N -1.519 118.757 120.400 -0.206 0.000 2.063 214 K HA -0.189 4.131 4.320 0.000 0.000 0.208 214 K C 1.007 177.319 176.600 -0.481 0.000 1.048 214 K CA 1.849 57.878 56.287 -0.429 0.000 0.928 214 K CB -0.259 31.791 32.500 -0.750 0.000 0.713 214 K HN 0.557 nan 8.250 nan 0.000 0.442 215 Y N 0.317 120.572 120.300 -0.075 0.000 2.485 215 Y HA 0.202 4.752 4.550 0.000 0.000 0.260 215 Y C 0.642 176.461 175.900 -0.134 0.000 1.173 215 Y CA 0.086 58.044 58.100 -0.237 0.000 1.252 215 Y CB -0.474 37.790 38.460 -0.327 0.000 1.123 215 Y HN -0.044 nan 8.280 nan 0.000 0.524 216 K N 1.516 121.968 120.400 0.087 0.000 2.518 216 K HA 0.521 4.841 4.320 0.000 0.000 0.276 216 K C 0.787 177.374 176.600 -0.021 0.000 0.974 216 K CA 0.293 56.597 56.287 0.028 0.000 0.986 216 K CB -0.424 32.121 32.500 0.075 0.000 0.901 216 K HN 0.411 nan 8.250 nan 0.000 0.497 217 A N 0.000 122.791 122.820 -0.049 0.000 2.254 217 A HA 0.000 4.320 4.320 0.000 0.000 0.244 217 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 217 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486