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_C 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 VKRTPRSVGY 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 0.000 174.548 174.600 -0.087 0.000 1.055 4 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 4 S CB 0.000 63.163 63.200 -0.063 0.000 0.593 5 P HA 0.330 nan 4.420 nan 0.000 0.255 5 P C 0.972 178.231 177.300 -0.068 0.000 1.248 5 P CA 0.924 63.983 63.100 -0.069 0.000 0.807 5 P CB -0.317 31.350 31.700 -0.054 0.000 1.150 6 G N 0.309 109.059 108.800 -0.084 0.000 2.642 6 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.231 6 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.231 6 G C -0.639 174.176 174.900 -0.142 0.000 1.338 6 G CA -0.380 44.641 45.100 -0.132 0.000 0.883 6 G HN 0.094 nan 8.290 nan 0.000 0.570 7 V N 0.811 120.583 119.914 -0.236 0.000 2.415 7 V HA 0.359 4.479 4.120 -0.000 0.000 0.267 7 V C 0.981 177.064 176.094 -0.018 0.000 1.042 7 V CA -0.156 62.057 62.300 -0.145 0.000 1.000 7 V CB 0.888 32.586 31.823 -0.208 0.000 1.015 7 V HN 0.798 nan 8.190 nan 0.000 0.478 8 V N 7.562 127.470 119.914 -0.010 0.000 2.408 8 V HA 0.327 4.446 4.120 -0.000 0.000 0.267 8 V C 0.239 176.343 176.094 0.018 0.000 1.047 8 V CA -0.163 62.145 62.300 0.013 0.000 0.937 8 V CB 0.959 32.779 31.823 -0.005 0.000 0.999 8 V HN 0.615 nan 8.190 nan 0.000 0.472 9 I N 4.962 125.553 120.570 0.036 0.000 2.315 9 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 9 I C 0.921 177.045 176.117 0.011 0.000 1.006 9 I CA -0.079 61.212 61.300 -0.017 0.000 1.265 9 I CB 1.703 39.663 38.000 -0.067 0.000 1.387 9 I HN 0.756 nan 8.210 nan 0.000 0.475 10 S N 3.395 119.086 115.700 -0.015 0.000 2.589 10 S HA 0.081 4.550 4.470 -0.000 0.000 0.265 10 S C 0.676 175.304 174.600 0.048 0.000 1.342 10 S CA -0.580 57.625 58.200 0.009 0.000 1.005 10 S CB 1.144 64.337 63.200 -0.012 0.000 0.909 10 S HN 0.556 nan 8.310 nan 0.000 0.555 11 D N 1.019 121.447 120.400 0.046 0.000 2.178 11 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 11 D C 1.125 177.462 176.300 0.062 0.000 0.974 11 D CA 1.490 55.527 54.000 0.062 0.000 0.841 11 D CB -0.375 40.447 40.800 0.036 0.000 0.953 11 D HN 0.877 nan 8.370 nan 0.000 0.478 12 D N 0.235 120.655 120.400 0.034 0.000 2.325 12 D HA -0.059 4.581 4.640 -0.000 0.000 0.225 12 D C 0.330 176.640 176.300 0.017 0.000 1.096 12 D CA -0.207 53.808 54.000 0.024 0.000 0.844 12 D CB -0.520 40.283 40.800 0.005 0.000 0.925 12 D HN -0.046 nan 8.370 nan 0.000 0.513 13 E N 2.289 122.501 120.200 0.020 0.000 2.498 13 E HA -0.002 4.348 4.350 -0.000 0.000 0.252 13 E C -1.261 175.345 176.600 0.010 0.000 1.025 13 E CA -1.031 55.336 56.400 -0.054 0.000 0.938 13 E CB 0.972 30.560 29.700 -0.187 0.000 0.947 13 E HN 0.053 nan 8.360 nan 0.000 0.478 14 P HA 0.106 nan 4.420 nan 0.000 0.227 14 P C 0.492 177.781 177.300 -0.019 0.000 1.161 14 P CA 0.913 64.002 63.100 -0.018 0.000 0.788 14 P CB 0.145 31.814 31.700 -0.053 0.000 0.822 15 G N 0.124 108.828 108.800 -0.160 0.000 2.693 15 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.226 15 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.226 15 G C -1.290 173.452 174.900 -0.264 0.000 1.354 15 G CA -0.602 44.389 45.100 -0.182 0.000 0.873 15 G HN 0.195 nan 8.290 nan 0.000 0.562 16 Y N 0.444 120.760 120.300 0.027 0.000 2.409 16 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 16 Y C 0.770 176.737 175.900 0.111 0.000 1.033 16 Y CA -0.309 57.854 58.100 0.105 0.000 1.094 16 Y CB 1.547 40.163 38.460 0.260 0.000 1.210 16 Y HN 0.648 nan 8.280 nan 0.000 0.456 17 D N 2.220 122.786 120.400 0.277 0.000 2.443 17 D HA -0.011 4.629 4.640 -0.000 0.000 0.239 17 D C 0.950 177.386 176.300 0.227 0.000 1.136 17 D CA 0.425 54.535 54.000 0.183 0.000 0.879 17 D CB 1.119 41.997 40.800 0.130 0.000 1.195 17 D HN 0.680 nan 8.370 nan 0.000 0.443 18 L N 2.607 123.929 121.223 0.164 0.000 2.127 18 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 18 L C 1.686 178.653 176.870 0.163 0.000 1.089 18 L CA 0.858 55.799 54.840 0.168 0.000 0.757 18 L CB -0.284 41.851 42.059 0.125 0.000 0.899 18 L HN 0.414 nan 8.230 nan 0.000 0.434 19 D N 0.233 120.700 120.400 0.113 0.000 2.350 19 D HA -0.098 4.542 4.640 -0.000 0.000 0.216 19 D C 2.118 178.430 176.300 0.020 0.000 0.968 19 D CA 0.956 54.995 54.000 0.065 0.000 0.894 19 D CB 0.083 40.909 40.800 0.044 0.000 0.909 19 D HN 0.397 nan 8.370 nan 0.000 0.520 20 L N -0.985 120.252 121.223 0.023 0.000 2.558 20 L HA 0.108 4.448 4.340 -0.000 0.000 0.225 20 L C 0.249 176.781 176.870 -0.563 0.000 1.128 20 L CA 0.267 54.976 54.840 -0.219 0.000 0.868 20 L CB 0.088 42.023 42.059 -0.207 0.000 1.006 20 L HN -0.148 nan 8.230 nan 0.000 0.454 21 F N -1.466 118.440 119.950 -0.074 0.000 2.640 21 F HA 0.520 5.047 4.527 -0.000 0.000 0.324 21 F C 0.517 176.314 175.800 -0.005 0.000 1.077 21 F CA -1.173 56.767 58.000 -0.101 0.000 0.965 21 F CB 0.701 39.535 39.000 -0.277 0.000 1.351 21 F HN -0.326 nan 8.300 nan 0.000 0.487 22 C N 3.748 123.207 119.300 0.266 0.000 2.256 22 C HA 0.774 5.234 4.460 -0.000 0.000 0.333 22 C C -0.214 174.938 174.990 0.270 0.000 1.183 22 C CA -0.478 58.663 59.018 0.205 0.000 1.692 22 C CB -1.366 26.469 27.740 0.159 0.000 2.274 22 C HN 0.406 nan 8.230 nan 0.000 0.509 23 I N 4.638 125.330 120.570 0.202 0.000 2.493 23 I HA 0.434 4.604 4.170 -0.000 0.000 0.298 23 I C -2.026 174.157 176.117 0.111 0.000 0.998 23 I CA -2.501 58.928 61.300 0.216 0.000 1.137 23 I CB 1.486 39.620 38.000 0.224 0.000 1.310 23 I HN 0.479 nan 8.210 nan 0.000 0.445 24 P HA 0.062 nan 4.420 nan 0.000 0.262 24 P C 0.713 177.876 177.300 -0.229 0.000 1.182 24 P CA 0.276 63.248 63.100 -0.212 0.000 0.761 24 P CB 0.557 31.996 31.700 -0.436 0.000 0.795 25 N N 2.591 121.153 118.700 -0.230 0.000 2.094 25 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 25 N C 1.544 177.006 175.510 -0.079 0.000 1.023 25 N CA 1.386 54.374 53.050 -0.103 0.000 0.857 25 N CB -0.421 38.027 38.487 -0.065 0.000 1.013 25 N HN 0.599 nan 8.380 nan 0.000 0.426 26 H N -2.862 116.145 119.070 -0.105 0.000 2.560 26 H HA -0.105 4.451 4.556 -0.000 0.000 0.283 26 H C 0.477 175.751 175.328 -0.090 0.000 1.028 26 H CA 0.779 56.736 56.048 -0.151 0.000 1.221 26 H CB -0.396 29.208 29.762 -0.264 0.000 1.363 26 H HN 0.515 nan 8.280 nan 0.000 0.594 27 Y N 0.121 120.576 120.300 0.259 0.000 2.531 27 Y HA 0.387 4.937 4.550 -0.000 0.000 0.249 27 Y C 2.442 178.471 175.900 0.215 0.000 1.168 27 Y CA -0.245 58.044 58.100 0.314 0.000 1.226 27 Y CB 0.645 39.332 38.460 0.378 0.000 1.177 27 Y HN 0.300 nan 8.280 nan 0.000 0.527 28 A N 1.336 124.310 122.820 0.257 0.000 1.971 28 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 28 A C 1.723 179.398 177.584 0.153 0.000 1.182 28 A CA 2.474 54.615 52.037 0.172 0.000 0.649 28 A CB -0.452 18.612 19.000 0.107 0.000 0.818 28 A HN 0.676 nan 8.150 nan 0.000 0.458 29 E N -1.423 118.868 120.200 0.152 0.000 2.501 29 E HA 0.113 4.463 4.350 -0.000 0.000 0.201 29 E C -0.215 176.450 176.600 0.108 0.000 1.016 29 E CA 0.176 56.636 56.400 0.100 0.000 0.920 29 E CB 0.193 29.928 29.700 0.058 0.000 1.023 29 E HN 0.427 nan 8.360 nan 0.000 0.474 30 D N 1.007 121.531 120.400 0.207 0.000 2.349 30 D HA 0.176 4.815 4.640 -0.000 0.000 0.214 30 D C 0.233 176.633 176.300 0.167 0.000 1.063 30 D CA 0.331 54.479 54.000 0.247 0.000 0.847 30 D CB 0.766 41.893 40.800 0.546 0.000 0.933 30 D HN 0.212 nan 8.370 nan 0.000 0.513 31 L N 0.025 121.314 121.223 0.109 0.000 2.371 31 L HA 0.350 4.689 4.340 -0.000 0.000 0.262 31 L C 1.093 177.964 176.870 0.001 0.000 1.006 31 L CA -0.729 54.115 54.840 0.006 0.000 0.818 31 L CB 2.712 44.787 42.059 0.028 0.000 1.354 31 L HN -0.333 nan 8.230 nan 0.000 0.415 32 E N 0.802 120.978 120.200 -0.040 0.000 2.079 32 E HA 0.198 4.548 4.350 -0.000 0.000 0.191 32 E C -0.130 176.480 176.600 0.018 0.000 0.961 32 E CA 0.424 56.813 56.400 -0.018 0.000 0.823 32 E CB 0.577 30.248 29.700 -0.048 0.000 0.789 32 E HN 0.368 nan 8.360 nan 0.000 0.459 33 R N 0.199 120.710 120.500 0.019 0.000 2.734 33 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 33 R C -1.112 175.230 176.300 0.070 0.000 1.021 33 R CA -0.700 55.442 56.100 0.070 0.000 0.893 33 R CB 1.599 31.958 30.300 0.099 0.000 1.244 33 R HN -0.105 nan 8.270 nan 0.000 0.464 34 V N 2.483 122.443 119.914 0.076 0.000 2.461 34 V HA 0.173 4.293 4.120 -0.000 0.000 0.275 34 V C 0.560 176.722 176.094 0.113 0.000 1.047 34 V CA 0.189 62.474 62.300 -0.025 0.000 0.955 34 V CB 0.732 32.342 31.823 -0.355 0.000 0.988 34 V HN 0.629 nan 8.190 nan 0.000 0.471 35 F N 4.889 124.770 119.950 -0.114 0.000 2.343 35 F HA 0.430 4.957 4.527 -0.000 0.000 0.286 35 F C 0.859 176.580 175.800 -0.132 0.000 1.057 35 F CA 0.597 58.535 58.000 -0.104 0.000 1.365 35 F CB 0.577 39.504 39.000 -0.122 0.000 1.114 35 F HN 0.257 nan 8.300 nan 0.000 0.545 36 I N 1.184 121.697 120.570 -0.095 0.000 2.476 36 I HA 0.281 4.451 4.170 -0.000 0.000 0.281 36 I C -2.609 173.355 176.117 -0.255 0.000 1.040 36 I CA -2.150 58.976 61.300 -0.290 0.000 1.094 36 I CB 1.623 39.282 38.000 -0.568 0.000 1.219 36 I HN -0.187 nan 8.210 nan 0.000 0.450 37 P HA -0.050 nan 4.420 nan 0.000 0.265 37 P C 0.828 178.139 177.300 0.018 0.000 1.193 37 P CA 0.161 63.123 63.100 -0.230 0.000 0.765 37 P CB 0.428 31.942 31.700 -0.311 0.000 0.823 38 H N 3.359 122.571 119.070 0.236 0.000 2.357 38 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 38 H C 1.907 177.241 175.328 0.009 0.000 1.108 38 H CA 2.553 58.603 56.048 0.003 0.000 1.273 38 H CB -0.564 29.154 29.762 -0.073 0.000 1.367 38 H HN 0.560 nan 8.280 nan 0.000 0.498 39 G N 1.105 109.952 108.800 0.079 0.000 2.422 39 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 39 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 39 G C 1.834 176.722 174.900 -0.021 0.000 1.146 39 G CA 0.753 45.875 45.100 0.037 0.000 0.769 39 G HN 0.425 nan 8.290 nan 0.000 0.547 40 L N 0.695 121.914 121.223 -0.008 0.000 2.109 40 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 40 L C 2.521 179.454 176.870 0.106 0.000 1.086 40 L CA 1.017 55.890 54.840 0.055 0.000 0.760 40 L CB -0.307 41.792 42.059 0.066 0.000 0.910 40 L HN 0.074 nan 8.230 nan 0.000 0.437 41 I N -0.691 119.831 120.570 -0.080 0.000 2.179 41 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 41 I C 2.428 178.516 176.117 -0.049 0.000 1.088 41 I CA 1.303 62.544 61.300 -0.099 0.000 1.357 41 I CB -0.990 36.666 38.000 -0.573 0.000 1.051 41 I HN 0.306 nan 8.210 nan 0.000 0.409 42 M N 0.128 119.629 119.600 -0.165 0.000 2.086 42 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 42 M C 1.931 178.218 176.300 -0.022 0.000 1.067 42 M CA 1.602 56.897 55.300 -0.008 0.000 1.116 42 M CB -1.406 31.194 32.600 0.001 0.000 1.348 42 M HN 0.183 nan 8.290 nan 0.000 0.407 43 D N -0.240 120.145 120.400 -0.025 0.000 2.123 43 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 43 D C 2.133 178.369 176.300 -0.108 0.000 0.992 43 D CA 1.209 55.172 54.000 -0.062 0.000 0.833 43 D CB -0.296 40.498 40.800 -0.010 0.000 0.954 43 D HN 0.152 nan 8.370 nan 0.000 0.455 44 R N 0.574 121.045 120.500 -0.048 0.000 2.075 44 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 44 R C 2.044 178.281 176.300 -0.105 0.000 1.126 44 R CA 1.520 57.544 56.100 -0.127 0.000 0.963 44 R CB -0.959 29.179 30.300 -0.269 0.000 0.858 44 R HN 0.033 nan 8.270 nan 0.000 0.435 45 T N 0.538 115.079 114.554 -0.022 0.000 2.833 45 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 45 T C 1.468 176.016 174.700 -0.253 0.000 1.054 45 T CA 1.446 63.573 62.100 0.044 0.000 1.135 45 T CB -0.170 68.855 68.868 0.262 0.000 0.869 45 T HN 0.449 nan 8.240 nan 0.000 0.466 46 E N 0.636 120.470 120.200 -0.610 0.000 2.106 46 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 46 E C 2.394 178.768 176.600 -0.377 0.000 0.984 46 E CA 0.796 56.640 56.400 -0.926 0.000 0.806 46 E CB 0.051 29.193 29.700 -0.929 0.000 0.750 46 E HN 0.118 nan 8.360 nan 0.000 0.458 47 R N 0.700 121.057 120.500 -0.239 0.000 2.090 47 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 47 R C 2.228 178.469 176.300 -0.098 0.000 1.110 47 R CA 1.119 57.137 56.100 -0.137 0.000 0.973 47 R CB -0.590 29.645 30.300 -0.108 0.000 0.869 47 R HN 0.235 nan 8.270 nan 0.000 0.440 48 L N -0.074 121.097 121.223 -0.087 0.000 2.083 48 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 48 L C 2.442 179.226 176.870 -0.143 0.000 1.083 48 L CA 1.340 56.149 54.840 -0.051 0.000 0.752 48 L CB -0.667 41.417 42.059 0.042 0.000 0.899 48 L HN 0.318 nan 8.230 nan 0.000 0.433 49 A N 0.021 122.766 122.820 -0.125 0.000 1.902 49 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 49 A C 2.408 179.928 177.584 -0.107 0.000 1.181 49 A CA 1.324 53.296 52.037 -0.108 0.000 0.623 49 A CB -0.413 18.576 19.000 -0.018 0.000 0.818 49 A HN 0.307 nan 8.150 nan 0.000 0.443 50 R N -0.415 120.032 120.500 -0.089 0.000 2.092 50 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 50 R C 1.462 177.736 176.300 -0.044 0.000 1.119 50 R CA 1.423 57.490 56.100 -0.054 0.000 0.970 50 R CB -0.394 29.880 30.300 -0.044 0.000 0.864 50 R HN 0.479 nan 8.270 nan 0.000 0.440 51 D N 0.204 120.578 120.400 -0.044 0.000 2.117 51 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 51 D C 1.987 178.266 176.300 -0.035 0.000 0.982 51 D CA 0.872 54.899 54.000 0.046 0.000 0.828 51 D CB -0.176 40.732 40.800 0.181 0.000 0.967 51 D HN -0.021 nan 8.370 nan 0.000 0.464 52 V N 1.053 120.738 119.914 -0.381 0.000 2.295 52 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 52 V C 2.429 178.432 176.094 -0.151 0.000 1.049 52 V CA 1.202 63.186 62.300 -0.527 0.000 1.024 52 V CB -0.295 31.171 31.823 -0.595 0.000 0.648 52 V HN 0.200 nan 8.190 nan 0.000 0.447 53 M N -0.322 119.218 119.600 -0.100 0.000 2.213 53 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 53 M C 2.158 178.461 176.300 0.006 0.000 1.062 53 M CA 1.598 56.877 55.300 -0.034 0.000 1.105 53 M CB -1.183 31.400 32.600 -0.028 0.000 1.385 53 M HN 0.345 nan 8.290 nan 0.000 0.417 54 K N 0.593 121.004 120.400 0.017 0.000 2.097 54 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 54 K C 1.479 178.122 176.600 0.072 0.000 1.049 54 K CA 1.345 57.658 56.287 0.043 0.000 0.933 54 K CB 0.196 32.727 32.500 0.052 0.000 0.717 54 K HN 0.439 nan 8.250 nan 0.000 0.442 55 E N -0.949 119.316 120.200 0.108 0.000 2.364 55 E HA 0.025 4.374 4.350 -0.000 0.000 0.196 55 E C 1.469 178.147 176.600 0.129 0.000 0.990 55 E CA 0.481 56.964 56.400 0.138 0.000 0.886 55 E CB 0.394 30.232 29.700 0.229 0.000 0.866 55 E HN 0.349 nan 8.360 nan 0.000 0.493 56 M N -0.528 119.135 119.600 0.104 0.000 2.279 56 M HA 0.216 4.695 4.480 -0.000 0.000 0.299 56 M C 1.900 178.250 176.300 0.083 0.000 0.970 56 M CA 0.134 55.493 55.300 0.099 0.000 1.065 56 M CB 0.914 33.566 32.600 0.086 0.000 1.669 56 M HN 0.041 nan 8.290 nan 0.000 0.582 57 G N 0.647 109.477 108.800 0.050 0.000 2.535 57 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 57 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 57 G C 1.414 176.323 174.900 0.014 0.000 1.122 57 G CA 0.899 46.014 45.100 0.025 0.000 0.769 57 G HN 0.558 nan 8.290 nan 0.000 0.549 58 G N -0.797 108.034 108.800 0.051 0.000 2.471 58 G HA2 0.182 4.142 3.960 -0.000 0.000 0.219 58 G HA3 0.182 4.142 3.960 -0.000 0.000 0.219 58 G C 0.572 175.282 174.900 -0.315 0.000 1.125 58 G CA 0.592 45.663 45.100 -0.047 0.000 0.775 58 G HN 0.551 nan 8.290 nan 0.000 0.548 59 H N -3.526 115.567 119.070 0.039 0.000 3.038 59 H HA 0.375 4.931 4.556 -0.000 0.000 0.289 59 H C -0.693 174.693 175.328 0.096 0.000 1.510 59 H CA -1.065 55.018 56.048 0.058 0.000 1.227 59 H CB 0.443 30.243 29.762 0.063 0.000 1.880 59 H HN 0.144 nan 8.280 nan 0.000 0.594 60 H N 1.051 120.209 119.070 0.147 0.000 3.248 60 H HA 0.079 4.635 4.556 -0.000 0.000 0.258 60 H C -0.363 174.993 175.328 0.047 0.000 0.923 60 H CA -0.033 56.054 56.048 0.066 0.000 1.416 60 H CB -0.151 29.643 29.762 0.054 0.000 1.523 60 H HN 0.221 nan 8.280 nan 0.000 0.528 61 I N 6.120 126.879 120.570 0.316 0.000 2.353 61 I HA 0.086 4.256 4.170 -0.000 0.000 0.293 61 I C -0.364 175.852 176.117 0.164 0.000 0.992 61 I CA -0.724 60.675 61.300 0.166 0.000 1.268 61 I CB 1.650 39.695 38.000 0.076 0.000 1.387 61 I HN 0.343 nan 8.210 nan 0.000 0.478 62 V N 6.368 126.300 119.914 0.030 0.000 2.313 62 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 62 V C 0.344 176.401 176.094 -0.062 0.000 1.017 62 V CA -0.616 61.666 62.300 -0.031 0.000 0.823 62 V CB 1.330 33.089 31.823 -0.106 0.000 1.010 62 V HN 0.819 nan 8.190 nan 0.000 0.443 63 A N 6.409 129.173 122.820 -0.094 0.000 2.316 63 A HA 0.681 5.001 4.320 -0.000 0.000 0.311 63 A C -0.610 176.828 177.584 -0.244 0.000 1.339 63 A CA -0.305 51.639 52.037 -0.156 0.000 0.960 63 A CB -0.003 18.887 19.000 -0.183 0.000 1.152 63 A HN 0.624 nan 8.150 nan 0.000 0.547 64 L N 3.591 124.689 121.223 -0.208 0.000 2.270 64 L HA 0.267 4.607 4.340 -0.000 0.000 0.286 64 L C -0.373 176.303 176.870 -0.323 0.000 1.059 64 L CA -0.228 54.470 54.840 -0.237 0.000 0.839 64 L CB 0.306 42.282 42.059 -0.139 0.000 1.221 64 L HN 0.698 nan 8.230 nan 0.000 0.431 65 C N 3.587 122.547 119.300 -0.566 0.000 2.373 65 C HA 0.355 4.815 4.460 -0.000 0.000 0.354 65 C C 0.724 175.400 174.990 -0.523 0.000 1.249 65 C CA -1.149 57.329 59.018 -0.899 0.000 1.784 65 C CB 0.294 27.032 27.740 -1.669 0.000 2.408 65 C HN 0.434 nan 8.230 nan 0.000 0.542 66 V N 6.579 126.351 119.914 -0.237 0.000 2.370 66 V HA 0.085 4.205 4.120 -0.000 0.000 0.257 66 V C 0.471 176.738 176.094 0.288 0.000 1.064 66 V CA 0.113 62.447 62.300 0.056 0.000 0.975 66 V CB -0.123 31.772 31.823 0.120 0.000 1.067 66 V HN 0.680 nan 8.190 nan 0.000 0.485 67 L N 6.192 127.571 121.223 0.260 0.000 2.477 67 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 67 L C 1.066 178.090 176.870 0.257 0.000 1.157 67 L CA 0.439 55.497 54.840 0.362 0.000 0.889 67 L CB 0.139 42.355 42.059 0.262 0.000 1.158 67 L HN 0.644 nan 8.230 nan 0.000 0.473 68 K N 2.237 122.792 120.400 0.258 0.000 2.564 68 K HA 0.257 4.577 4.320 -0.000 0.000 0.201 68 K C 0.885 177.553 176.600 0.114 0.000 1.086 68 K CA 0.379 56.760 56.287 0.156 0.000 1.062 68 K CB 1.300 33.886 32.500 0.143 0.000 0.849 68 K HN 0.947 nan 8.250 nan 0.000 0.529 69 G N 0.578 109.455 108.800 0.129 0.000 2.253 69 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.209 69 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.209 69 G C 0.314 175.261 174.900 0.078 0.000 0.997 69 G CA -0.365 44.790 45.100 0.091 0.000 0.640 69 G HN 0.433 nan 8.290 nan 0.000 0.496 70 G N -0.868 107.957 108.800 0.041 0.000 2.489 70 G HA2 0.718 4.678 3.960 -0.000 0.000 0.327 70 G HA3 0.718 4.678 3.960 -0.000 0.000 0.327 70 G C 0.018 174.884 174.900 -0.057 0.000 1.189 70 G CA 0.013 45.066 45.100 -0.077 0.000 0.962 70 G HN 1.107 nan 8.290 nan 0.000 0.486 71 Y N -1.399 118.809 120.300 -0.154 0.000 2.438 71 Y HA 0.402 4.952 4.550 -0.000 0.000 0.274 71 Y C 1.978 177.815 175.900 -0.106 0.000 1.085 71 Y CA 0.024 58.099 58.100 -0.043 0.000 1.199 71 Y CB 0.058 38.524 38.460 0.011 0.000 1.317 71 Y HN 0.397 nan 8.280 nan 0.000 0.545 72 K N 1.348 121.082 120.400 -1.111 0.000 2.074 72 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 72 K C 1.738 178.150 176.600 -0.313 0.000 1.048 72 K CA 2.124 57.919 56.287 -0.820 0.000 0.926 72 K CB -0.984 30.843 32.500 -1.121 0.000 0.713 72 K HN 0.424 nan 8.250 nan 0.000 0.444 73 F N 0.051 119.721 119.950 -0.466 0.000 2.146 73 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 73 F C 1.611 177.486 175.800 0.125 0.000 1.096 73 F CA 1.263 59.243 58.000 -0.034 0.000 1.275 73 F CB -0.536 38.452 39.000 -0.021 0.000 1.008 73 F HN 0.041 nan 8.300 nan 0.000 0.480 74 F N 0.268 120.221 119.950 0.005 0.000 2.095 74 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 74 F C 2.652 178.443 175.800 -0.016 0.000 1.104 74 F CA 0.711 58.683 58.000 -0.047 0.000 1.232 74 F CB -1.112 38.027 39.000 0.233 0.000 0.987 74 F HN 0.085 nan 8.300 nan 0.000 0.475 75 A N 0.188 123.183 122.820 0.292 0.000 1.877 75 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 75 A C 1.838 179.483 177.584 0.102 0.000 1.186 75 A CA 2.077 54.249 52.037 0.225 0.000 0.620 75 A CB -0.772 18.403 19.000 0.292 0.000 0.822 75 A HN 0.257 nan 8.150 nan 0.000 0.443 76 D N -0.515 119.942 120.400 0.095 0.000 2.117 76 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 76 D C 1.883 178.248 176.300 0.108 0.000 0.982 76 D CA 1.263 55.327 54.000 0.106 0.000 0.828 76 D CB -0.417 40.559 40.800 0.293 0.000 0.967 76 D HN 0.329 nan 8.370 nan 0.000 0.464 77 L N 0.689 121.890 121.223 -0.036 0.000 2.017 77 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 77 L C 2.205 179.073 176.870 -0.002 0.000 1.073 77 L CA 1.415 56.212 54.840 -0.072 0.000 0.745 77 L CB -0.590 41.191 42.059 -0.464 0.000 0.894 77 L HN 0.005 nan 8.230 nan 0.000 0.432 78 L N -0.676 120.529 121.223 -0.031 0.000 2.083 78 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 78 L C 2.246 179.116 176.870 0.001 0.000 1.083 78 L CA 1.233 56.066 54.840 -0.012 0.000 0.752 78 L CB -0.835 41.227 42.059 0.005 0.000 0.899 78 L HN 0.300 nan 8.230 nan 0.000 0.433 79 D N -0.601 119.788 120.400 -0.019 0.000 2.097 79 D HA -0.206 4.433 4.640 -0.000 0.000 0.195 79 D C 2.087 178.332 176.300 -0.092 0.000 0.989 79 D CA 1.541 55.490 54.000 -0.085 0.000 0.827 79 D CB -0.224 40.467 40.800 -0.181 0.000 0.966 79 D HN 0.329 nan 8.370 nan 0.000 0.456 80 Y N 0.272 120.571 120.300 -0.002 0.000 2.242 80 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 80 Y C 2.387 178.272 175.900 -0.025 0.000 1.137 80 Y CA 0.121 58.217 58.100 -0.008 0.000 1.181 80 Y CB 0.051 38.505 38.460 -0.009 0.000 0.989 80 Y HN -0.039 nan 8.280 nan 0.000 0.527 81 I N 0.527 121.165 120.570 0.114 0.000 2.226 81 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 81 I C 2.012 178.142 176.117 0.021 0.000 1.100 81 I CA 1.690 63.010 61.300 0.034 0.000 1.374 81 I CB -0.946 37.046 38.000 -0.013 0.000 1.057 81 I HN 0.224 nan 8.210 nan 0.000 0.413 82 K N 0.748 121.155 120.400 0.012 0.000 2.097 82 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 82 K C 2.158 178.761 176.600 0.006 0.000 1.049 82 K CA 1.477 57.763 56.287 -0.001 0.000 0.933 82 K CB -0.240 32.255 32.500 -0.009 0.000 0.717 82 K HN 0.296 nan 8.250 nan 0.000 0.442 83 A N 0.841 123.673 122.820 0.019 0.000 2.019 83 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 83 A C 1.976 179.579 177.584 0.032 0.000 1.164 83 A CA 1.230 53.283 52.037 0.026 0.000 0.644 83 A CB -0.460 18.568 19.000 0.047 0.000 0.805 83 A HN 0.171 nan 8.150 nan 0.000 0.449 84 L N -1.233 120.012 121.223 0.036 0.000 2.162 84 L HA -0.063 4.276 4.340 -0.000 0.000 0.205 84 L C 2.363 179.235 176.870 0.005 0.000 1.086 84 L CA 1.223 56.077 54.840 0.023 0.000 0.778 84 L CB -0.461 41.610 42.059 0.021 0.000 0.928 84 L HN 0.488 nan 8.230 nan 0.000 0.446 85 N N 0.511 119.210 118.700 -0.002 0.000 2.223 85 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 85 N C 1.954 177.455 175.510 -0.015 0.000 1.016 85 N CA 1.036 54.077 53.050 -0.014 0.000 0.863 85 N CB 0.097 38.571 38.487 -0.021 0.000 0.983 85 N HN 0.101 nan 8.380 nan 0.000 0.429 86 R N -0.211 120.284 120.500 -0.009 0.000 2.127 86 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 86 R C 0.868 177.163 176.300 -0.008 0.000 1.134 86 R CA 1.193 57.287 56.100 -0.009 0.000 0.975 86 R CB -0.326 29.971 30.300 -0.004 0.000 0.865 86 R HN 0.421 nan 8.270 nan 0.000 0.447 87 N N 0.512 119.209 118.700 -0.005 0.000 2.515 87 N HA -0.055 4.684 4.740 -0.000 0.000 0.185 87 N C 0.469 175.972 175.510 -0.010 0.000 1.109 87 N CA 0.265 53.312 53.050 -0.005 0.000 0.903 87 N CB 0.132 38.620 38.487 0.001 0.000 0.969 87 N HN -0.007 nan 8.380 nan 0.000 0.450 88 S N 1.009 116.700 115.700 -0.016 0.000 2.552 88 S HA -0.021 4.449 4.470 -0.000 0.000 0.289 88 S C 0.858 175.444 174.600 -0.024 0.000 1.304 88 S CA -0.431 57.755 58.200 -0.024 0.000 1.063 88 S CB 0.712 63.892 63.200 -0.034 0.000 0.848 88 S HN 0.087 nan 8.310 nan 0.000 0.499 89 D N 2.890 123.275 120.400 -0.024 0.000 2.144 89 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 89 D C 0.993 177.277 176.300 -0.025 0.000 0.978 89 D CA 1.065 55.052 54.000 -0.021 0.000 0.833 89 D CB 0.014 40.803 40.800 -0.018 0.000 0.961 89 D HN 0.739 nan 8.370 nan 0.000 0.470 90 R N -0.196 120.283 120.500 -0.035 0.000 2.604 90 R HA 0.569 4.908 4.340 -0.000 0.000 0.287 90 R C -0.467 175.806 176.300 -0.045 0.000 0.970 90 R CA -0.633 55.444 56.100 -0.038 0.000 0.946 90 R CB 1.183 31.456 30.300 -0.045 0.000 1.127 90 R HN -0.347 nan 8.270 nan 0.000 0.473 91 S N 2.835 118.510 115.700 -0.042 0.000 2.488 91 S HA 0.249 4.719 4.470 -0.000 0.000 0.278 91 S C 0.106 174.666 174.600 -0.066 0.000 1.259 91 S CA -0.381 57.790 58.200 -0.049 0.000 1.061 91 S CB 0.007 63.181 63.200 -0.043 0.000 0.910 91 S HN 0.397 nan 8.310 nan 0.000 0.491 92 I N 5.983 126.507 120.570 -0.078 0.000 2.389 92 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 92 I C -1.856 174.176 176.117 -0.142 0.000 0.999 92 I CA -2.326 58.914 61.300 -0.099 0.000 1.129 92 I CB 1.621 39.568 38.000 -0.089 0.000 1.288 92 I HN 0.393 nan 8.210 nan 0.000 0.444 93 P HA 0.282 nan 4.420 nan 0.000 0.273 93 P C -1.007 176.013 177.300 -0.466 0.000 1.250 93 P CA -0.464 62.408 63.100 -0.380 0.000 0.793 93 P CB 1.592 32.976 31.700 -0.527 0.000 1.011 94 M N -0.098 119.293 119.600 -0.347 0.000 2.365 94 M HA 0.298 4.778 4.480 -0.000 0.000 0.287 94 M C -1.597 174.721 176.300 0.029 0.000 1.154 94 M CA -0.182 55.059 55.300 -0.097 0.000 0.941 94 M CB 2.290 34.864 32.600 -0.043 0.000 1.704 94 M HN 0.201 nan 8.290 nan 0.000 0.479 95 T N 3.149 117.814 114.554 0.185 0.000 2.823 95 T HA 0.689 5.039 4.350 -0.000 0.000 0.279 95 T C -1.124 173.573 174.700 -0.004 0.000 0.998 95 T CA -0.523 61.648 62.100 0.118 0.000 0.994 95 T CB 1.738 70.697 68.868 0.152 0.000 0.960 95 T HN 0.448 nan 8.240 nan 0.000 0.448 96 V N 3.058 122.944 119.914 -0.047 0.000 2.487 96 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 96 V C -0.866 175.120 176.094 -0.180 0.000 1.028 96 V CA -0.690 61.516 62.300 -0.157 0.000 0.860 96 V CB 1.906 33.654 31.823 -0.126 0.000 0.991 96 V HN 0.866 nan 8.190 nan 0.000 0.427 97 D N 3.165 123.370 120.400 -0.325 0.000 2.936 97 D HA 0.467 5.106 4.640 -0.000 0.000 0.238 97 D C -1.317 174.740 176.300 -0.404 0.000 1.248 97 D CA -0.328 53.534 54.000 -0.230 0.000 0.903 97 D CB 1.449 42.170 40.800 -0.131 0.000 1.544 97 D HN 0.226 nan 8.370 nan 0.000 0.543 98 F N 4.028 123.919 119.950 -0.099 0.000 2.404 98 F HA 0.407 4.934 4.527 -0.000 0.000 0.358 98 F C 0.748 176.501 175.800 -0.078 0.000 1.120 98 F CA -0.756 57.171 58.000 -0.123 0.000 1.144 98 F CB 0.543 39.507 39.000 -0.059 0.000 1.133 98 F HN 0.222 nan 8.300 nan 0.000 0.495 99 I N -0.456 120.123 120.570 0.015 0.000 2.863 99 I HA 1.003 5.173 4.170 -0.000 0.000 0.311 99 I C -0.262 175.883 176.117 0.047 0.000 1.026 99 I CA -1.198 60.113 61.300 0.018 0.000 1.077 99 I CB 1.738 39.717 38.000 -0.034 0.000 1.262 99 I HN 0.482 nan 8.210 nan 0.000 0.461 100 R N 3.960 124.484 120.500 0.040 0.000 2.621 100 R HA 0.777 5.117 4.340 -0.000 0.000 0.292 100 R C -1.415 174.904 176.300 0.031 0.000 0.969 100 R CA -0.667 55.463 56.100 0.049 0.000 0.887 100 R CB 1.025 31.355 30.300 0.050 0.000 1.180 100 R HN 0.747 nan 8.270 nan 0.000 0.450 101 L N 1.936 123.180 121.223 0.035 0.000 2.312 101 L HA 0.759 5.099 4.340 -0.000 0.000 0.281 101 L C 0.962 177.846 176.870 0.023 0.000 1.070 101 L CA -0.701 54.153 54.840 0.024 0.000 0.805 101 L CB 1.299 43.373 42.059 0.025 0.000 1.174 101 L HN 0.996 nan 8.230 nan 0.000 0.434 114 K N 4.299 124.708 120.400 0.015 0.000 2.244 114 K HA 0.877 5.196 4.320 -0.000 0.000 0.260 114 K C -0.863 175.741 176.600 0.007 0.000 0.951 114 K CA -0.866 55.430 56.287 0.015 0.000 0.826 114 K CB 2.635 35.144 32.500 0.015 0.000 1.108 114 K HN 0.669 nan 8.250 nan 0.000 0.433 115 V N 4.917 124.830 119.914 -0.002 0.000 2.472 115 V HA 0.283 4.403 4.120 -0.000 0.000 0.290 115 V C 0.933 177.016 176.094 -0.019 0.000 1.037 115 V CA -0.444 61.846 62.300 -0.016 0.000 0.908 115 V CB 1.182 32.980 31.823 -0.041 0.000 0.985 115 V HN 0.719 nan 8.190 nan 0.000 0.454 116 I N 2.532 123.095 120.570 -0.011 0.000 3.284 116 I HA 0.418 4.588 4.170 -0.000 0.000 0.231 116 I C 1.581 177.688 176.117 -0.016 0.000 1.041 116 I CA 0.973 62.269 61.300 -0.008 0.000 1.478 116 I CB -0.630 37.374 38.000 0.006 0.000 1.340 116 I HN 0.863 nan 8.210 nan 0.000 0.449 117 G N 0.430 109.227 108.800 -0.006 0.000 2.633 117 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.263 117 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.263 117 G C 0.564 175.462 174.900 -0.004 0.000 1.310 117 G CA 0.020 45.115 45.100 -0.009 0.000 0.914 117 G HN 0.732 nan 8.290 nan 0.000 0.569 118 G N -1.126 107.669 108.800 -0.008 0.000 3.104 118 G HA2 0.496 4.456 3.960 -0.000 0.000 0.237 118 G HA3 0.496 4.456 3.960 -0.000 0.000 0.237 118 G C -0.105 174.785 174.900 -0.018 0.000 1.035 118 G CA 1.075 46.173 45.100 -0.004 0.000 0.844 118 G HN 0.755 nan 8.290 nan 0.000 0.531 119 D N 0.210 120.588 120.400 -0.037 0.000 2.575 119 D HA 0.312 4.952 4.640 -0.000 0.000 0.236 119 D C -1.023 175.231 176.300 -0.076 0.000 1.075 119 D CA -0.618 53.353 54.000 -0.049 0.000 0.860 119 D CB 1.971 42.739 40.800 -0.054 0.000 1.475 119 D HN -0.139 nan 8.370 nan 0.000 0.474 120 D N 1.056 121.413 120.400 -0.071 0.000 2.443 120 D HA -0.023 4.617 4.640 -0.000 0.000 0.239 120 D C 0.900 177.095 176.300 -0.175 0.000 1.136 120 D CA -0.233 53.711 54.000 -0.094 0.000 0.879 120 D CB 1.115 41.885 40.800 -0.050 0.000 1.195 120 D HN 0.184 nan 8.370 nan 0.000 0.443 121 L N 3.113 124.149 121.223 -0.310 0.000 2.353 121 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 121 L C 2.540 179.085 176.870 -0.542 0.000 1.133 121 L CA 1.095 55.567 54.840 -0.614 0.000 0.798 121 L CB -0.966 40.356 42.059 -1.228 0.000 0.922 121 L HN 0.459 nan 8.230 nan 0.000 0.445 122 S N -2.199 113.379 115.700 -0.204 0.000 2.474 122 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 122 S C 1.895 176.488 174.600 -0.013 0.000 0.997 122 S CA 1.044 59.270 58.200 0.044 0.000 0.949 122 S CB -0.976 62.283 63.200 0.099 0.000 0.766 122 S HN 0.599 nan 8.310 nan 0.000 0.517 123 T N 0.147 114.654 114.554 -0.078 0.000 3.118 123 T HA 0.236 4.585 4.350 -0.000 0.000 0.260 123 T C 1.470 176.105 174.700 -0.108 0.000 1.139 123 T CA 0.259 62.313 62.100 -0.078 0.000 1.085 123 T CB -0.659 68.159 68.868 -0.083 0.000 0.934 123 T HN 0.434 nan 8.240 nan 0.000 0.518 124 L N 1.085 122.240 121.223 -0.112 0.000 2.418 124 L HA 0.125 4.465 4.340 -0.000 0.000 0.218 124 L C 0.968 177.810 176.870 -0.047 0.000 1.125 124 L CA 0.099 54.877 54.840 -0.104 0.000 0.835 124 L CB -0.900 41.091 42.059 -0.113 0.000 0.953 124 L HN 0.191 nan 8.230 nan 0.000 0.454 125 T N 1.013 115.565 114.554 -0.003 0.000 2.871 125 T HA 0.219 4.569 4.350 -0.000 0.000 0.296 125 T C 1.246 175.936 174.700 -0.016 0.000 0.998 125 T CA 0.888 63.000 62.100 0.019 0.000 1.162 125 T CB 0.747 69.640 68.868 0.041 0.000 0.947 125 T HN 0.583 nan 8.240 nan 0.000 0.536 126 G N 2.945 111.735 108.800 -0.016 0.000 2.162 126 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 126 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 126 G C 0.114 174.988 174.900 -0.045 0.000 0.976 126 G CA 0.334 45.416 45.100 -0.030 0.000 0.655 126 G HN 0.664 nan 8.290 nan 0.000 0.533 127 K N -0.301 120.064 120.400 -0.059 0.000 2.258 127 K HA 0.472 4.792 4.320 -0.000 0.000 0.236 127 K C -0.590 175.992 176.600 -0.031 0.000 1.008 127 K CA -1.070 55.175 56.287 -0.071 0.000 0.869 127 K CB 0.662 33.040 32.500 -0.204 0.000 1.171 127 K HN 0.028 nan 8.250 nan 0.000 0.447 128 N N 1.357 120.062 118.700 0.009 0.000 2.437 128 N HA 0.139 4.879 4.740 -0.000 0.000 0.243 128 N C -0.902 174.621 175.510 0.022 0.000 1.041 128 N CA -0.201 52.869 53.050 0.035 0.000 0.940 128 N CB 0.929 39.462 38.487 0.077 0.000 1.133 128 N HN 0.184 nan 8.380 nan 0.000 0.506 129 V N 3.002 122.925 119.914 0.015 0.000 2.461 129 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 129 V C 0.139 176.255 176.094 0.037 0.000 1.047 129 V CA -0.726 61.577 62.300 0.004 0.000 0.955 129 V CB 1.142 32.960 31.823 -0.009 0.000 0.988 129 V HN 0.397 nan 8.190 nan 0.000 0.471 130 L N 7.354 128.589 121.223 0.021 0.000 2.316 130 L HA 0.600 4.940 4.340 -0.000 0.000 0.280 130 L C -0.444 176.440 176.870 0.022 0.000 1.006 130 L CA 0.134 55.004 54.840 0.051 0.000 0.836 130 L CB 1.105 43.177 42.059 0.022 0.000 1.221 130 L HN 0.525 nan 8.230 nan 0.000 0.418 131 I N 5.726 126.336 120.570 0.067 0.000 2.371 131 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 131 I C -0.515 175.667 176.117 0.109 0.000 1.028 131 I CA -0.524 60.805 61.300 0.048 0.000 1.345 131 I CB 1.333 39.374 38.000 0.067 0.000 1.407 131 I HN 0.297 nan 8.210 nan 0.000 0.501 132 V N 6.509 126.462 119.914 0.065 0.000 2.555 132 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 132 V C -0.153 176.181 176.094 0.400 0.000 1.038 132 V CA -0.655 61.780 62.300 0.225 0.000 0.887 132 V CB 1.771 33.678 31.823 0.142 0.000 0.991 132 V HN 0.688 nan 8.190 nan 0.000 0.434 133 E N 1.894 122.434 120.200 0.567 0.000 2.383 133 E HA 0.333 4.683 4.350 -0.000 0.000 0.275 133 E C -0.623 176.249 176.600 0.453 0.000 0.918 133 E CA -0.722 56.010 56.400 0.552 0.000 0.764 133 E CB 2.613 32.501 29.700 0.314 0.000 1.252 133 E HN 0.593 nan 8.360 nan 0.000 0.449 134 D N 0.478 121.035 120.400 0.261 0.000 2.137 134 D HA 0.054 4.694 4.640 -0.000 0.000 0.202 134 D C 0.533 176.806 176.300 -0.046 0.000 0.970 134 D CA 1.141 55.141 54.000 -0.001 0.000 0.837 134 D CB 0.743 41.508 40.800 -0.058 0.000 0.981 134 D HN 0.204 nan 8.370 nan 0.000 0.475 135 I N 0.150 120.744 120.570 0.040 0.000 2.841 135 I HA 0.262 4.431 4.170 -0.000 0.000 0.298 135 I C -1.869 174.289 176.117 0.069 0.000 1.304 135 I CA -0.691 60.627 61.300 0.029 0.000 1.019 135 I CB 2.203 40.204 38.000 0.001 0.000 1.282 135 I HN -0.323 nan 8.210 nan 0.000 0.432 136 I N 6.398 127.011 120.570 0.072 0.000 2.418 136 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 136 I C 0.286 176.442 176.117 0.065 0.000 1.008 136 I CA 0.093 61.449 61.300 0.093 0.000 1.104 136 I CB 1.663 39.752 38.000 0.147 0.000 1.264 136 I HN 0.622 nan 8.210 nan 0.000 0.438 137 D N 1.723 122.154 120.400 0.051 0.000 2.943 137 D HA -0.043 4.596 4.640 -0.000 0.000 0.282 137 D C 1.781 178.104 176.300 0.040 0.000 1.148 137 D CA 1.323 55.341 54.000 0.030 0.000 1.006 137 D CB 0.517 41.320 40.800 0.006 0.000 1.168 137 D HN 0.590 nan 8.370 nan 0.000 0.450 138 T N -3.089 111.489 114.554 0.039 0.000 2.739 138 T HA 0.329 4.678 4.350 -0.000 0.000 0.249 138 T C 1.870 176.608 174.700 0.063 0.000 1.050 138 T CA 1.410 63.534 62.100 0.039 0.000 1.165 138 T CB -0.221 68.661 68.868 0.023 0.000 0.872 138 T HN 0.321 nan 8.240 nan 0.000 0.411 139 G N 0.747 109.580 108.800 0.054 0.000 2.278 139 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.210 139 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.210 139 G C 1.271 176.141 174.900 -0.049 0.000 1.000 139 G CA 0.839 45.969 45.100 0.051 0.000 0.635 139 G HN 0.920 nan 8.290 nan 0.000 0.495 140 K N 0.187 120.576 120.400 -0.019 0.000 2.032 140 K HA 0.042 4.362 4.320 -0.000 0.000 0.209 140 K C 2.479 179.043 176.600 -0.060 0.000 1.048 140 K CA 2.654 58.920 56.287 -0.035 0.000 0.927 140 K CB -1.612 30.881 32.500 -0.011 0.000 0.712 140 K HN 0.657 nan 8.250 nan 0.000 0.441 141 T N 0.524 115.051 114.554 -0.045 0.000 2.788 141 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 141 T C 2.072 176.724 174.700 -0.081 0.000 1.044 141 T CA 1.628 63.703 62.100 -0.042 0.000 1.139 141 T CB -0.247 68.612 68.868 -0.015 0.000 0.867 141 T HN 0.409 nan 8.240 nan 0.000 0.454 142 M N 1.526 121.045 119.600 -0.136 0.000 2.086 142 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 142 M C 2.228 178.344 176.300 -0.306 0.000 1.067 142 M CA 1.601 56.760 55.300 -0.235 0.000 1.116 142 M CB -0.593 31.773 32.600 -0.389 0.000 1.348 142 M HN 0.191 nan 8.290 nan 0.000 0.407 143 Q N -1.160 118.437 119.800 -0.339 0.000 2.135 143 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 143 Q C 1.909 177.835 176.000 -0.124 0.000 0.981 143 Q CA 2.236 57.890 55.803 -0.248 0.000 0.856 143 Q CB -0.692 27.946 28.738 -0.167 0.000 0.902 143 Q HN 0.766 nan 8.270 nan 0.000 0.425 144 T N -0.292 114.207 114.554 -0.091 0.000 2.821 144 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 144 T C 1.831 176.510 174.700 -0.035 0.000 1.046 144 T CA 0.910 62.981 62.100 -0.047 0.000 1.139 144 T CB -0.265 68.584 68.868 -0.032 0.000 0.871 144 T HN 0.145 nan 8.240 nan 0.000 0.454 145 L N 0.790 121.984 121.223 -0.048 0.000 2.056 145 L HA 0.244 4.583 4.340 -0.000 0.000 0.207 145 L C 2.347 179.206 176.870 -0.019 0.000 1.078 145 L CA 1.385 56.209 54.840 -0.027 0.000 0.749 145 L CB -0.779 41.261 42.059 -0.032 0.000 0.901 145 L HN 0.284 nan 8.230 nan 0.000 0.433 146 L N -1.184 120.011 121.223 -0.047 0.000 2.083 146 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 146 L C 2.451 179.322 176.870 0.002 0.000 1.083 146 L CA 1.281 56.108 54.840 -0.023 0.000 0.752 146 L CB -0.602 41.427 42.059 -0.050 0.000 0.899 146 L HN 0.237 nan 8.230 nan 0.000 0.433 147 S N -0.110 115.586 115.700 -0.007 0.000 2.383 147 S HA -0.148 4.321 4.470 -0.000 0.000 0.227 147 S C 1.780 176.398 174.600 0.029 0.000 1.026 147 S CA 1.023 59.226 58.200 0.005 0.000 0.981 147 S CB -0.238 62.959 63.200 -0.007 0.000 0.818 147 S HN 0.235 nan 8.310 nan 0.000 0.472 148 L N 2.062 123.313 121.223 0.046 0.000 1.976 148 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 148 L C 2.222 179.213 176.870 0.202 0.000 1.071 148 L CA 1.739 56.644 54.840 0.107 0.000 0.746 148 L CB -0.953 41.163 42.059 0.095 0.000 0.890 148 L HN 0.126 nan 8.230 nan 0.000 0.432 149 V N 0.035 120.033 119.914 0.140 0.000 2.324 149 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 149 V C 2.777 178.981 176.094 0.183 0.000 1.060 149 V CA 2.181 64.573 62.300 0.153 0.000 1.042 149 V CB -0.809 31.044 31.823 0.049 0.000 0.650 149 V HN 0.491 nan 8.190 nan 0.000 0.450 150 R N -0.547 120.013 120.500 0.100 0.000 2.193 150 R HA -0.171 4.169 4.340 -0.000 0.000 0.229 150 R C 2.303 178.627 176.300 0.041 0.000 1.110 150 R CA 1.159 57.297 56.100 0.062 0.000 0.988 150 R CB -0.127 30.191 30.300 0.030 0.000 0.871 150 R HN 0.633 nan 8.270 nan 0.000 0.458 151 Q N -1.220 118.596 119.800 0.026 0.000 2.369 151 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 151 Q C 0.359 176.184 176.000 -0.292 0.000 0.963 151 Q CA 0.971 56.683 55.803 -0.151 0.000 0.894 151 Q CB 0.259 28.845 28.738 -0.253 0.000 0.965 151 Q HN 0.453 nan 8.270 nan 0.000 0.475 152 Y N -0.160 120.130 120.300 -0.018 0.000 2.493 152 Y HA 0.120 4.670 4.550 -0.000 0.000 0.275 152 Y C 0.189 176.076 175.900 -0.022 0.000 1.183 152 Y CA -0.356 57.732 58.100 -0.020 0.000 1.258 152 Y CB -0.103 38.343 38.460 -0.024 0.000 1.108 152 Y HN 0.084 nan 8.280 nan 0.000 0.521 153 N N 0.636 119.376 118.700 0.066 0.000 2.696 153 N HA -0.139 4.601 4.740 -0.000 0.000 0.256 153 N C -2.979 172.553 175.510 0.037 0.000 1.031 153 N CA 0.047 53.118 53.050 0.034 0.000 0.730 153 N CB -0.258 38.234 38.487 0.008 0.000 0.894 153 N HN 0.159 nan 8.380 nan 0.000 0.544 154 P HA 0.105 nan 4.420 nan 0.000 0.276 154 P C 0.499 177.801 177.300 0.004 0.000 1.244 154 P CA -0.355 62.756 63.100 0.018 0.000 0.801 154 P CB 1.038 32.750 31.700 0.020 0.000 1.006 155 K N 1.795 122.187 120.400 -0.013 0.000 2.103 155 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 155 K C 1.075 177.672 176.600 -0.004 0.000 1.048 155 K CA 1.600 57.872 56.287 -0.024 0.000 0.930 155 K CB -0.256 32.213 32.500 -0.052 0.000 0.716 155 K HN 0.669 nan 8.250 nan 0.000 0.444 156 M N -2.650 116.957 119.600 0.012 0.000 2.643 156 M HA 0.379 4.859 4.480 -0.000 0.000 0.276 156 M C -1.679 174.646 176.300 0.042 0.000 1.200 156 M CA -1.118 54.200 55.300 0.030 0.000 0.863 156 M CB 2.331 34.957 32.600 0.043 0.000 1.711 156 M HN -0.293 nan 8.290 nan 0.000 0.492 157 V N 1.427 121.373 119.914 0.054 0.000 2.569 157 V HA 0.705 4.825 4.120 -0.000 0.000 0.301 157 V C -0.696 175.453 176.094 0.092 0.000 1.044 157 V CA -0.618 61.721 62.300 0.065 0.000 0.874 157 V CB 1.645 33.499 31.823 0.053 0.000 1.002 157 V HN 0.812 nan 8.190 nan 0.000 0.424 158 K N 2.568 123.048 120.400 0.133 0.000 2.444 158 K HA 0.856 5.176 4.320 -0.000 0.000 0.252 158 K C -1.371 175.366 176.600 0.228 0.000 0.993 158 K CA -0.825 55.574 56.287 0.187 0.000 0.847 158 K CB 3.076 35.774 32.500 0.330 0.000 1.340 158 K HN 0.409 nan 8.250 nan 0.000 0.446 159 V N 0.565 120.636 119.914 0.261 0.000 2.638 159 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 159 V C -0.859 175.471 176.094 0.393 0.000 1.052 159 V CA -1.047 61.429 62.300 0.293 0.000 0.885 159 V CB 1.752 33.757 31.823 0.302 0.000 0.999 159 V HN 0.867 nan 8.190 nan 0.000 0.424 160 A N 2.907 125.969 122.820 0.402 0.000 2.343 160 A HA 0.887 5.207 4.320 -0.000 0.000 0.316 160 A C -0.416 177.413 177.584 0.409 0.000 1.104 160 A CA -0.529 51.779 52.037 0.451 0.000 0.768 160 A CB 1.826 21.059 19.000 0.389 0.000 1.213 160 A HN 0.794 nan 8.150 nan 0.000 0.456 161 S N 1.657 117.550 115.700 0.322 0.000 2.557 161 S HA 0.426 4.896 4.470 -0.000 0.000 0.291 161 S C 0.587 175.186 174.600 -0.001 0.000 1.116 161 S CA -0.571 57.753 58.200 0.205 0.000 0.992 161 S CB 1.150 64.445 63.200 0.157 0.000 1.028 161 S HN 1.174 nan 8.310 nan 0.000 0.484 162 L N 5.818 126.787 121.223 -0.424 0.000 2.046 162 L HA 0.355 4.694 4.340 -0.000 0.000 0.208 162 L C -0.226 176.565 176.870 -0.132 0.000 1.077 162 L CA 1.933 56.373 54.840 -0.666 0.000 0.747 162 L CB -0.270 41.063 42.059 -1.210 0.000 0.896 162 L HN 0.691 nan 8.230 nan 0.000 0.432 163 L N -1.019 120.157 121.223 -0.078 0.000 2.354 163 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 163 L C -1.127 175.765 176.870 0.038 0.000 1.008 163 L CA -0.894 53.964 54.840 0.030 0.000 0.819 163 L CB 2.166 44.231 42.059 0.010 0.000 1.339 163 L HN -0.470 nan 8.230 nan 0.000 0.420 164 V N 1.903 121.851 119.914 0.055 0.000 2.482 164 V HA 0.326 4.445 4.120 -0.000 0.000 0.295 164 V C -0.381 175.740 176.094 0.044 0.000 1.026 164 V CA -0.677 61.651 62.300 0.046 0.000 0.856 164 V CB 2.011 33.853 31.823 0.032 0.000 1.001 164 V HN 0.637 nan 8.190 nan 0.000 0.424 165 K N 4.801 125.220 120.400 0.032 0.000 2.183 165 K HA 0.519 4.839 4.320 -0.000 0.000 0.274 165 K C -0.083 176.529 176.600 0.020 0.000 1.009 165 K CA -0.717 55.583 56.287 0.021 0.000 0.888 165 K CB 0.890 33.386 32.500 -0.006 0.000 1.078 165 K HN 0.568 nan 8.250 nan 0.000 0.459 166 R N 2.853 123.365 120.500 0.021 0.000 2.291 166 R HA 0.078 4.417 4.340 -0.000 0.000 0.333 166 R C -0.245 176.060 176.300 0.009 0.000 1.082 166 R CA -0.016 56.094 56.100 0.017 0.000 0.948 166 R CB 0.462 30.774 30.300 0.020 0.000 1.009 166 R HN 0.664 nan 8.270 nan 0.000 0.460 167 T N -1.159 113.400 114.554 0.008 0.000 2.907 167 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 167 T C -1.833 172.871 174.700 0.007 0.000 1.043 167 T CA -1.952 60.150 62.100 0.003 0.000 1.003 167 T CB 2.189 71.055 68.868 -0.003 0.000 1.084 167 T HN 0.285 nan 8.240 nan 0.000 0.483 168 P HA 0.139 nan 4.420 nan 0.000 0.252 168 P C 0.887 178.192 177.300 0.008 0.000 1.265 168 P CA 0.142 63.245 63.100 0.006 0.000 0.775 168 P CB -0.218 31.484 31.700 0.004 0.000 1.128 169 R N -0.601 119.905 120.500 0.010 0.000 2.404 169 R HA 0.201 4.541 4.340 -0.000 0.000 0.237 169 R C 1.187 177.500 176.300 0.021 0.000 0.907 169 R CA 0.162 56.269 56.100 0.013 0.000 1.063 169 R CB -0.927 29.378 30.300 0.009 0.000 1.134 169 R HN 0.244 nan 8.270 nan 0.000 0.529 170 S N 0.662 116.377 115.700 0.026 0.000 2.537 170 S HA 0.157 4.627 4.470 -0.000 0.000 0.286 170 S C 1.141 175.767 174.600 0.043 0.000 1.299 170 S CA -0.021 58.204 58.200 0.040 0.000 1.067 170 S CB 0.907 64.130 63.200 0.038 0.000 0.864 170 S HN 0.326 nan 8.310 nan 0.000 0.494 171 V N 4.731 124.681 119.914 0.060 0.000 3.573 171 V HA 0.222 4.342 4.120 -0.000 0.000 0.270 171 V C 1.897 178.034 176.094 0.071 0.000 1.221 171 V CA 0.666 63.001 62.300 0.058 0.000 1.163 171 V CB -1.180 30.678 31.823 0.058 0.000 0.847 171 V HN 1.230 nan 8.190 nan 0.000 0.468 172 G N -0.650 108.194 108.800 0.073 0.000 2.157 172 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.239 172 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.239 172 G C 0.047 174.989 174.900 0.070 0.000 0.982 172 G CA 0.118 45.249 45.100 0.053 0.000 0.650 172 G HN 0.545 nan 8.290 nan 0.000 0.527 173 Y N 1.709 122.009 120.300 0.001 0.000 2.480 173 Y HA 0.509 5.059 4.550 -0.000 0.000 0.338 173 Y C 0.477 176.376 175.900 -0.002 0.000 1.220 173 Y CA -0.056 58.044 58.100 0.000 0.000 1.430 173 Y CB 0.604 39.068 38.460 0.007 0.000 1.311 173 Y HN 0.168 nan 8.280 nan 0.000 0.575 174 K N 7.604 127.397 120.400 -1.010 0.000 2.579 174 K HA 0.358 4.677 4.320 -0.000 0.000 0.250 174 K C -2.714 173.272 176.600 -1.024 0.000 0.952 174 K CA -1.867 53.968 56.287 -0.753 0.000 0.857 174 K CB 1.593 33.870 32.500 -0.371 0.000 1.123 174 K HN 0.435 nan 8.250 nan 0.000 0.433 175 P HA 0.024 nan 4.420 nan 0.000 0.270 175 P C -0.408 176.739 177.300 -0.254 0.000 1.223 175 P CA -0.077 62.846 63.100 -0.295 0.000 0.785 175 P CB 0.685 32.379 31.700 -0.011 0.000 0.923 176 D N -0.099 120.168 120.400 -0.221 0.000 2.183 176 D HA -0.013 4.627 4.640 -0.000 0.000 0.203 176 D C -0.168 175.672 176.300 -0.766 0.000 0.969 176 D CA 1.333 55.014 54.000 -0.532 0.000 0.842 176 D CB -0.205 40.185 40.800 -0.684 0.000 0.957 176 D HN 0.326 nan 8.370 nan 0.000 0.484 177 F N 0.239 120.203 119.950 0.023 0.000 2.539 177 F HA 0.461 4.988 4.527 -0.000 0.000 0.328 177 F C -0.623 175.196 175.800 0.031 0.000 1.148 177 F CA -1.168 56.848 58.000 0.027 0.000 0.940 177 F CB 1.739 40.777 39.000 0.064 0.000 1.194 177 F HN -0.382 nan 8.300 nan 0.000 0.438 178 V N 2.582 122.569 119.914 0.122 0.000 2.487 178 V HA 0.484 4.603 4.120 -0.000 0.000 0.298 178 V C 0.665 176.741 176.094 -0.031 0.000 1.028 178 V CA -0.499 61.830 62.300 0.048 0.000 0.860 178 V CB 1.420 33.234 31.823 -0.014 0.000 0.991 178 V HN 0.961 nan 8.190 nan 0.000 0.427 179 G N 3.753 112.523 108.800 -0.051 0.000 2.496 179 G HA2 0.037 3.997 3.960 -0.000 0.000 0.214 179 G HA3 0.037 3.997 3.960 -0.000 0.000 0.214 179 G C 0.006 174.537 174.900 -0.615 0.000 1.234 179 G CA 0.960 45.904 45.100 -0.261 0.000 0.807 179 G HN 0.450 nan 8.290 nan 0.000 0.543 180 F N -0.764 119.155 119.950 -0.051 0.000 2.578 180 F HA 0.508 5.035 4.527 -0.000 0.000 0.311 180 F C -0.321 175.465 175.800 -0.023 0.000 1.094 180 F CA -1.183 56.793 58.000 -0.040 0.000 0.923 180 F CB 2.427 41.399 39.000 -0.046 0.000 1.230 180 F HN 0.012 nan 8.300 nan 0.000 0.450 181 E N 4.337 124.625 120.200 0.148 0.000 2.113 181 E HA 0.582 4.932 4.350 -0.000 0.000 0.273 181 E C -1.128 175.546 176.600 0.123 0.000 0.924 181 E CA -0.462 55.995 56.400 0.095 0.000 0.764 181 E CB 1.115 30.839 29.700 0.040 0.000 1.104 181 E HN 0.679 nan 8.360 nan 0.000 0.406 182 I N 1.311 121.959 120.570 0.130 0.000 2.910 182 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 182 I C -2.520 173.671 176.117 0.122 0.000 1.043 182 I CA -2.904 58.504 61.300 0.179 0.000 1.053 182 I CB 1.969 40.112 38.000 0.239 0.000 1.242 182 I HN 0.292 nan 8.210 nan 0.000 0.452 183 P HA 0.013 nan 4.420 nan 0.000 0.274 183 P C -0.757 176.547 177.300 0.007 0.000 1.256 183 P CA -0.094 63.049 63.100 0.072 0.000 0.795 183 P CB 0.554 32.313 31.700 0.098 0.000 1.038 184 D N 1.177 121.570 120.400 -0.012 0.000 2.597 184 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 184 D C -0.270 175.987 176.300 -0.070 0.000 1.120 184 D CA 0.507 54.483 54.000 -0.039 0.000 1.083 184 D CB -0.547 40.237 40.800 -0.026 0.000 1.116 184 D HN 0.171 nan 8.370 nan 0.000 0.487 185 K N 1.187 121.514 120.400 -0.122 0.000 2.340 185 K HA 0.256 4.576 4.320 -0.000 0.000 0.244 185 K C -0.295 176.232 176.600 -0.122 0.000 0.973 185 K CA -0.985 55.208 56.287 -0.157 0.000 0.828 185 K CB 1.858 34.159 32.500 -0.330 0.000 1.226 185 K HN 0.118 nan 8.250 nan 0.000 0.437 186 F N 3.628 123.438 119.950 -0.234 0.000 2.509 186 F HA 0.105 4.632 4.527 -0.000 0.000 0.350 186 F C 0.058 175.683 175.800 -0.293 0.000 1.220 186 F CA -0.880 56.983 58.000 -0.227 0.000 1.151 186 F CB 0.253 39.122 39.000 -0.218 0.000 1.379 186 F HN 0.125 nan 8.300 nan 0.000 0.610 187 V N 4.687 124.609 119.914 0.015 0.000 2.713 187 V HA 0.851 4.971 4.120 -0.000 0.000 0.307 187 V C -0.495 175.569 176.094 -0.051 0.000 1.052 187 V CA -0.597 61.648 62.300 -0.092 0.000 0.967 187 V CB 1.214 32.932 31.823 -0.174 0.000 1.019 187 V HN 0.459 nan 8.190 nan 0.000 0.459 188 V N -0.693 119.115 119.914 -0.177 0.000 3.160 188 V HA 1.119 5.239 4.120 -0.000 0.000 0.310 188 V C 0.189 176.176 176.094 -0.179 0.000 1.181 188 V CA -0.259 61.910 62.300 -0.218 0.000 1.047 188 V CB 0.971 32.418 31.823 -0.625 0.000 1.068 188 V HN 2.679 nan 8.190 nan 0.000 0.441 189 G N -0.333 108.430 108.800 -0.062 0.000 2.629 189 G HA2 0.284 4.244 3.960 -0.000 0.000 0.686 189 G HA3 0.284 4.244 3.960 -0.000 0.000 0.686 189 G C -0.511 174.469 174.900 0.133 0.000 1.232 189 G CA 0.437 45.561 45.100 0.041 0.000 0.803 189 G HN 2.579 nan 8.290 nan 0.000 0.638 190 Y N -1.276 119.021 120.300 -0.005 0.000 2.716 190 Y HA -0.315 4.234 4.550 -0.000 0.000 0.483 190 Y C 2.152 178.012 175.900 -0.067 0.000 1.075 190 Y CA 4.931 63.023 58.100 -0.013 0.000 2.997 190 Y CB -1.508 36.951 38.460 -0.003 0.000 0.987 190 Y HN 2.470 nan 8.280 nan 0.000 0.578 191 A N -0.978 121.758 122.820 -0.140 0.000 2.622 191 A HA 0.562 4.881 4.320 -0.000 0.000 0.283 191 A C -0.859 176.673 177.584 -0.087 0.000 0.998 191 A CA 0.145 52.024 52.037 -0.262 0.000 0.985 191 A CB 0.438 19.230 19.000 -0.348 0.000 1.236 191 A HN 0.159 nan 8.150 nan 0.000 0.559 192 L N 3.047 124.266 121.223 -0.007 0.000 2.457 192 L HA 0.272 4.612 4.340 -0.000 0.000 0.252 192 L C -0.505 176.426 176.870 0.102 0.000 1.132 192 L CA -0.367 54.491 54.840 0.030 0.000 0.938 192 L CB 0.013 42.079 42.059 0.013 0.000 1.246 192 L HN 0.561 nan 8.230 nan 0.000 0.476 193 D N 0.579 121.055 120.400 0.127 0.000 2.357 193 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 193 D C -0.923 175.591 176.300 0.356 0.000 1.153 193 D CA -0.175 53.964 54.000 0.231 0.000 0.918 193 D CB 1.888 42.772 40.800 0.140 0.000 1.181 193 D HN 0.221 nan 8.370 nan 0.000 0.435 194 Y N 0.877 121.387 120.300 0.350 0.000 2.363 194 Y HA 0.178 4.728 4.550 -0.000 0.000 0.325 194 Y C 0.566 176.677 175.900 0.351 0.000 0.984 194 Y CA -1.166 57.171 58.100 0.395 0.000 1.248 194 Y CB -0.029 38.781 38.460 0.583 0.000 1.116 194 Y HN 0.808 nan 8.280 nan 0.000 0.470 195 N N 4.606 123.256 118.700 -0.083 0.000 2.721 195 N HA -0.249 4.490 4.740 -0.000 0.000 0.249 195 N C -0.535 174.969 175.510 -0.011 0.000 1.072 195 N CA 1.048 54.045 53.050 -0.089 0.000 0.710 195 N CB -0.243 38.124 38.487 -0.199 0.000 0.993 195 N HN 0.893 nan 8.380 nan 0.000 0.547 196 E N -3.927 116.261 120.200 -0.020 0.000 3.763 196 E HA -0.235 4.115 4.350 -0.000 0.000 0.319 196 E C -0.899 175.528 176.600 -0.289 0.000 0.804 196 E CA 1.323 57.640 56.400 -0.137 0.000 1.196 196 E CB -1.870 27.703 29.700 -0.212 0.000 1.607 196 E HN 0.634 nan 8.360 nan 0.000 0.431 197 Y N -0.464 119.757 120.300 -0.132 0.000 2.488 197 Y HA 0.500 5.050 4.550 -0.000 0.000 0.325 197 Y C 1.493 177.289 175.900 -0.174 0.000 1.204 197 Y CA -0.209 57.672 58.100 -0.365 0.000 1.229 197 Y CB 0.610 38.520 38.460 -0.917 0.000 1.274 197 Y HN 0.008 nan 8.280 nan 0.000 0.493 198 F N -1.646 118.329 119.950 0.042 0.000 2.699 198 F HA -0.338 4.189 4.527 -0.000 0.000 0.343 198 F C 1.523 177.340 175.800 0.028 0.000 0.633 198 F CA 0.364 58.291 58.000 -0.122 0.000 1.365 198 F CB -0.920 37.966 39.000 -0.190 0.000 1.795 198 F HN 0.542 nan 8.300 nan 0.000 0.304 199 R N 1.122 121.728 120.500 0.177 0.000 2.092 199 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 199 R C 1.793 178.171 176.300 0.130 0.000 1.119 199 R CA 1.702 57.868 56.100 0.110 0.000 0.970 199 R CB -0.371 29.964 30.300 0.059 0.000 0.864 199 R HN 0.576 nan 8.270 nan 0.000 0.440 200 D N 0.520 121.046 120.400 0.210 0.000 2.363 200 D HA -0.088 4.551 4.640 -0.000 0.000 0.226 200 D C 0.483 176.932 176.300 0.249 0.000 1.020 200 D CA 0.111 54.239 54.000 0.214 0.000 0.892 200 D CB -0.062 40.883 40.800 0.242 0.000 0.900 200 D HN 0.054 nan 8.370 nan 0.000 0.531 201 L N 1.661 123.065 121.223 0.302 0.000 2.278 201 L HA 0.236 4.576 4.340 -0.000 0.000 0.287 201 L C 0.613 177.547 176.870 0.108 0.000 1.072 201 L CA -0.269 54.719 54.840 0.247 0.000 0.819 201 L CB 0.887 43.103 42.059 0.260 0.000 1.176 201 L HN -0.272 nan 8.230 nan 0.000 0.435 202 N N 2.308 120.984 118.700 -0.039 0.000 2.424 202 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 202 N C -0.287 175.225 175.510 0.004 0.000 1.060 202 N CA 0.456 53.466 53.050 -0.066 0.000 0.901 202 N CB -0.164 38.095 38.487 -0.380 0.000 0.979 202 N HN 0.715 nan 8.380 nan 0.000 0.451 203 H N -0.670 118.466 119.070 0.109 0.000 2.482 203 H HA 0.344 4.900 4.556 -0.000 0.000 0.344 203 H C -0.141 175.175 175.328 -0.020 0.000 1.151 203 H CA -0.728 55.323 56.048 0.005 0.000 1.300 203 H CB 1.622 31.323 29.762 -0.101 0.000 1.494 203 H HN -0.284 nan 8.280 nan 0.000 0.542 204 V N 1.610 121.551 119.914 0.045 0.000 2.461 204 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 204 V C 0.576 176.667 176.094 -0.005 0.000 1.047 204 V CA 0.024 62.320 62.300 -0.007 0.000 0.955 204 V CB -0.014 31.770 31.823 -0.065 0.000 0.988 204 V HN 0.978 nan 8.190 nan 0.000 0.471 205 C N 4.889 124.150 119.300 -0.065 0.000 2.971 205 C HA 0.871 5.330 4.460 -0.000 0.000 0.310 205 C C -0.155 174.723 174.990 -0.186 0.000 1.285 205 C CA -0.662 58.306 59.018 -0.083 0.000 1.593 205 C CB 1.701 29.387 27.740 -0.091 0.000 2.076 205 C HN 0.511 nan 8.230 nan 0.000 0.472 206 V N 3.460 123.262 119.914 -0.187 0.000 2.432 206 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 206 V C 0.502 176.441 176.094 -0.258 0.000 1.043 206 V CA -0.006 62.141 62.300 -0.256 0.000 0.925 206 V CB 1.020 32.687 31.823 -0.260 0.000 0.985 206 V HN 0.815 nan 8.190 nan 0.000 0.466 207 I N 4.766 125.121 120.570 -0.358 0.000 2.836 207 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 207 I C 0.974 176.894 176.117 -0.328 0.000 1.174 207 I CA 0.398 61.428 61.300 -0.451 0.000 1.405 207 I CB 1.237 38.755 38.000 -0.804 0.000 1.385 207 I HN 0.875 nan 8.210 nan 0.000 0.594 208 S N 5.055 120.621 115.700 -0.223 0.000 2.713 208 S HA 0.308 4.777 4.470 -0.000 0.000 0.283 208 S C 0.738 175.227 174.600 -0.186 0.000 1.161 208 S CA -0.704 57.404 58.200 -0.154 0.000 0.999 208 S CB 1.638 64.797 63.200 -0.067 0.000 1.039 208 S HN 0.649 nan 8.310 nan 0.000 0.548 209 E N 1.188 121.305 120.200 -0.138 0.000 2.110 209 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 209 E C 1.966 178.498 176.600 -0.113 0.000 0.988 209 E CA 1.512 57.835 56.400 -0.129 0.000 0.804 209 E CB -1.014 28.636 29.700 -0.084 0.000 0.745 209 E HN 0.793 nan 8.360 nan 0.000 0.458 210 T N 0.241 114.740 114.554 -0.091 0.000 2.708 210 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 210 T C 1.850 176.471 174.700 -0.132 0.000 1.037 210 T CA 1.538 63.583 62.100 -0.092 0.000 1.146 210 T CB -0.518 68.313 68.868 -0.061 0.000 0.865 210 T HN 0.381 nan 8.240 nan 0.000 0.435 211 G N 1.237 109.982 108.800 -0.092 0.000 2.418 211 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.217 211 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.217 211 G C 1.492 176.371 174.900 -0.036 0.000 1.158 211 G CA 1.029 46.105 45.100 -0.040 0.000 0.771 211 G HN 0.465 nan 8.290 nan 0.000 0.545 212 K N 0.529 120.835 120.400 -0.157 0.000 2.063 212 K HA -0.000 4.320 4.320 -0.000 0.000 0.208 212 K C 2.714 179.357 176.600 0.072 0.000 1.048 212 K CA 1.389 57.569 56.287 -0.178 0.000 0.928 212 K CB -0.278 32.011 32.500 -0.351 0.000 0.713 212 K HN 0.227 nan 8.250 nan 0.000 0.442 213 A N 1.289 124.088 122.820 -0.035 0.000 1.898 213 A HA -0.119 4.200 4.320 -0.000 0.000 0.214 213 A C 2.018 179.549 177.584 -0.088 0.000 1.183 213 A CA 1.375 53.395 52.037 -0.028 0.000 0.622 213 A CB -0.405 18.563 19.000 -0.054 0.000 0.824 213 A HN 0.351 nan 8.150 nan 0.000 0.444 214 K N -1.516 118.743 120.400 -0.235 0.000 2.057 214 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 214 K C 0.955 177.252 176.600 -0.505 0.000 1.049 214 K CA 1.694 57.711 56.287 -0.449 0.000 0.931 214 K CB -0.233 31.807 32.500 -0.767 0.000 0.714 214 K HN 0.538 nan 8.250 nan 0.000 0.440 215 Y N 0.373 120.616 120.300 -0.095 0.000 2.458 215 Y HA 0.200 4.750 4.550 -0.000 0.000 0.256 215 Y C 0.668 176.483 175.900 -0.142 0.000 1.159 215 Y CA 0.057 57.992 58.100 -0.276 0.000 1.261 215 Y CB -0.495 37.733 38.460 -0.387 0.000 1.119 215 Y HN -0.052 nan 8.280 nan 0.000 0.524 216 K N 1.622 122.091 120.400 0.114 0.000 2.561 216 K HA 0.451 4.770 4.320 -0.000 0.000 0.280 216 K C 0.850 177.453 176.600 0.005 0.000 0.975 216 K CA 0.336 56.667 56.287 0.074 0.000 1.024 216 K CB -0.539 32.033 32.500 0.120 0.000 0.883 216 K HN 0.423 nan 8.250 nan 0.000 0.496 217 A N 0.000 122.807 122.820 -0.022 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 52.037 52.037 0.001 0.000 0.836 217 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486